data_bmse001318


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

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse001318
   _Entry.Title
;
Silibinin
;
   _Entry.Type                           'metabolite/natural product'
   _Entry.Version_type                   original
   _Entry.Submission_date                2019-09-19
   _Entry.Accession_date                 2019-09-19
   _Entry.Last_release_date              2019-09-19
   _Entry.Original_release_date          2019-09-19
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.1.32
   _Entry.NMR_STAR_dict_location         .
   _Entry.Original_NMR_STAR_version      3.2.0.16
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Source_data_format             .
   _Entry.Source_data_format_version     .
   _Entry.Generated_software_name        .
   _Entry.Generated_software_version     .
   _Entry.Generated_software_ID          .
   _Entry.Generated_software_label       .
   _Entry.Generated_date                 .
   _Entry.DOI                            10.12018/BMSE001318
   _Entry.UUID                           .
   _Entry.Related_coordinate_file_name   .
   _Entry.Details                        .

   loop_
      _Entry_experimental_methods.ID
      _Entry_experimental_methods.Method
      _Entry_experimental_methods.Subtype
      _Entry_experimental_methods.Entry_ID

      1   NMR   solution   bmse001318
   stop_

   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.ORCID
      _Entry_author.Entry_ID

      1   Maria   Nesterova   M.   .    .   .   bmse001318
      2   Paulo   Cobra       P.   F.   .   .   bmse001318
      3   John    Markley     J.   L.   .   .   bmse001318
   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   bmse001318
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   bmse001318
      spectral_peak_list         5   bmse001318
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '13C chemical shifts'   25   bmse001318
      '1H chemical shifts'    17   bmse001318
   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   .   .   2019-09-19   .   original   BMRB   .   bmse001318
   stop_

   loop_
      _Auxiliary_files.ID
      _Auxiliary_files.Name
      _Auxiliary_files.Format
      _Auxiliary_files.URI
      _Auxiliary_files.DOI
      _Auxiliary_files.Path
      _Auxiliary_files.Details
      _Auxiliary_files.Entry_ID

      1   bmse001318_nom.svg   SVG   bmse001318_nom.svg   .   .   'molecule image with all atom labels'   bmse001318
      2   bmse001318.svg       SVG   bmse001318.svg       .   .   'molecule image'                        bmse001318
      3   bmse001318.sdf       SDF   bmse001318.sdf       .   .   'molecule structure file'               bmse001318
      4   bmse001318.png       PNG   bmse001318.png       .   .   'molecule image'                        bmse001318
      5   bmse001318.mol       MOL   bmse001318.mol       .   .   'molecule structure file'               bmse001318
   stop_
save_


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

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     bmse001318
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          10.12018/BMSE001318
   _Citation.PubMed_ID                    .
   _Citation.Full_citation                .
   _Citation.Title
;
Silibinin
;
   _Citation.Status                       published
   _Citation.Type                         'BMRB only'
   _Citation.Journal_abbrev               .
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               .
   _Citation.Journal_issue                .
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   .
   _Citation.Page_last                    .
   _Citation.Year                         2019
   _Citation.Details                      .

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

      1   Maria   Nesterova   M.   .    .   .   bmse001318   1
      2   Paulo   Cobra       P.   F.   .   .   bmse001318   1
      3   John    Markley     J.   L.   .   .   bmse001318   1
   stop_
save_

save_citation_pubmed
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_pubmed
   _Citation.Entry_ID                     bmse001318
   _Citation.ID                           2
   _Citation.Name                         .
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          10.1093/nar/gkl1031
   _Citation.PubMed_ID                    17170002
   _Citation.Full_citation                .
   _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               .
   _Citation.Journal_issue                'Database issue'
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 0305-1048
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   D1
   _Citation.Page_last                    D2
   _Citation.Year                         2007
   _Citation.Details                      .

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

      1    David        Wheeler      D.   L.   .   .   bmse001318   2
      2    Tanya        Barrett      T.   .    .   .   bmse001318   2
      3    Dennis       Benson       D.   A.   .   .   bmse001318   2
      4    Stephen      Bryant       S.   H.   .   .   bmse001318   2
      5    Kathi        Canese       K.   .    .   .   bmse001318   2
      6    Vyacheslav   Chetvenin    V.   .    .   .   bmse001318   2
      7    Deanna       Church       D.   M.   .   .   bmse001318   2
      8    Michael      DiCuccio     M.   .    .   .   bmse001318   2
      9    Ron          Edgar        R.   .    .   .   bmse001318   2
      10   Scott        Federhen     S.   .    .   .   bmse001318   2
      11   Lewis        Geer         L.   Y.   .   .   bmse001318   2
      12   Yuri         Kapustin     Y.   .    .   .   bmse001318   2
      13   Oleg         Khovayko     O.   .    .   .   bmse001318   2
      14   David        Landsman     D.   .    .   .   bmse001318   2
      15   David        Lipman       D.   J.   .   .   bmse001318   2
      16   Thomas       Madden       T.   L.   .   .   bmse001318   2
      17   Donna        Maglott      D.   R.   .   .   bmse001318   2
      18   James        Ostell       J.   .    .   .   bmse001318   2
      19   Vadim        Miller       V.   .    .   .   bmse001318   2
      20   Kim          Pruitt       K.   D.   .   .   bmse001318   2
      21   Gregory      Schuler      G.   D.   .   .   bmse001318   2
      22   Edwin        Sequeira     E.   .    .   .   bmse001318   2
      23   Steven       Sherry       S.   T.   .   .   bmse001318   2
      24   Karl         Sirotkin     K.   .    .   .   bmse001318   2
      25   Alexandre    Souvorov     A.   .    .   .   bmse001318   2
      26   Grigory      Starchenko   G.   .    .   .   bmse001318   2
      27   Roman        Tatusov      R.   L.   .   .   bmse001318   2
      28   Tatiana      Tatusova     T.   A.   .   .   bmse001318   2
      29   Lukas        Wagner       L.   .    .   .   bmse001318   2
      30   Eugene       Yaschenko    E.   .    .   .   bmse001318   2
   stop_
save_

save_citation_alatis
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_alatis
   _Citation.Entry_ID                     bmse001318
   _Citation.ID                           3
   _Citation.Name                         .
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          10.1038/sdata.2017.73
   _Citation.PubMed_ID                    28534867
   _Citation.Full_citation                .
   _Citation.Title
;
Unique identifiers for small molecules enable rigorous labeling of their atoms
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'Sci. Data'
   _Citation.Journal_name_full            'Scientific Data'
   _Citation.Journal_volume               .
   _Citation.Journal_issue                4
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   170073
   _Citation.Page_last                    563
   _Citation.Year                         2017
   _Citation.Details                      .

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

      1   Hesam     Dashti      H.   .    .   .   bmse001318   3
      2   William   Westler     W.   M.   .   .   bmse001318   3
      3   John      Markley     J.   L.   .   .   bmse001318   3
      4   Hamid     Eghbalnia   H.   R.   .   .   bmse001318   3
   stop_
save_

save_citation_nmrbot
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_nmrbot
   _Citation.Entry_ID                     bmse001318
   _Citation.ID                           4
   _Citation.Name                         .
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          10.1007/s11306-012-0490-9
   _Citation.PubMed_ID                    PMC3651530
   _Citation.Full_citation                .
   _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               .
   _Citation.Journal_issue                3
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 1573-3882
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   558
   _Citation.Page_last                    563
   _Citation.Year                         2013
   _Citation.Details                      .

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

      1   Lawrence   Clos       L.   J.   II   .   bmse001318   4
      2   M.         Jofre      M.   F.   .    .   bmse001318   4
      3   James      Ellinger   J.   J.   .    .   bmse001318   4
      4   William    Westler    W.   M.   .    .   bmse001318   4
      5   John       Markley    J.   L.   .    .   bmse001318   4
   stop_
save_


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

save_assembly_1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly_1
   _Assembly.Entry_ID                          bmse001318
   _Assembly.ID                                1
   _Assembly.Name                              Silibinin
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              1
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       'not present'
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

      1   Silibinin   1   $entity_1   .   .   yes   native   no   no   .   .   .   bmse001318   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_type_ID
      _Atom.Atom_ID
      _Atom.Type_symbol
      _Atom.PDB_one_letter_code
      _Atom.PDB_strand_ID
      _Atom.PDB_ins_code
      _Atom.PDB_asym_ID
      _Atom.PDB_seq_ID
      _Atom.PDB_comp_ID
      _Atom.PDB_group
      _Atom.PDB_atom_ID
      _Atom.PDB_atom_type
      _Atom.Entry_ID
      _Atom.Assembly_ID

      1    1   1   1   1   BMET001318   .   C1    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      2    1   1   1   1   BMET001318   .   C2    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      3    1   1   1   1   BMET001318   .   C3    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      4    1   1   1   1   BMET001318   .   C4    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      5    1   1   1   1   BMET001318   .   C5    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      6    1   1   1   1   BMET001318   .   C6    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      7    1   1   1   1   BMET001318   .   C7    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      8    1   1   1   1   BMET001318   .   C8    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      9    1   1   1   1   BMET001318   .   C9    C   .   .   .   .   .   .   .   .   .   bmse001318   1
      10   1   1   1   1   BMET001318   .   C10   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      11   1   1   1   1   BMET001318   .   C11   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      12   1   1   1   1   BMET001318   .   C12   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      13   1   1   1   1   BMET001318   .   C13   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      14   1   1   1   1   BMET001318   .   C14   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      15   1   1   1   1   BMET001318   .   C15   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      16   1   1   1   1   BMET001318   .   C16   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      17   1   1   1   1   BMET001318   .   C17   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      18   1   1   1   1   BMET001318   .   C18   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      19   1   1   1   1   BMET001318   .   C19   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      20   1   1   1   1   BMET001318   .   C20   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      21   1   1   1   1   BMET001318   .   C21   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      22   1   1   1   1   BMET001318   .   C22   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      23   1   1   1   1   BMET001318   .   C23   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      24   1   1   1   1   BMET001318   .   C24   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      25   1   1   1   1   BMET001318   .   C25   C   .   .   .   .   .   .   .   .   .   bmse001318   1
      26   1   1   1   1   BMET001318   .   O26   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      27   1   1   1   1   BMET001318   .   O27   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      28   1   1   1   1   BMET001318   .   O28   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      29   1   1   1   1   BMET001318   .   O29   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      30   1   1   1   1   BMET001318   .   O30   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      31   1   1   1   1   BMET001318   .   O31   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      32   1   1   1   1   BMET001318   .   O32   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      33   1   1   1   1   BMET001318   .   O33   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      34   1   1   1   1   BMET001318   .   O34   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      35   1   1   1   1   BMET001318   .   O35   O   .   .   .   .   .   .   .   .   .   bmse001318   1
      36   1   1   1   1   BMET001318   .   H36   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      37   1   1   1   1   BMET001318   .   H37   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      38   1   1   1   1   BMET001318   .   H38   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      39   1   1   1   1   BMET001318   .   H39   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      40   1   1   1   1   BMET001318   .   H40   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      41   1   1   1   1   BMET001318   .   H41   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      42   1   1   1   1   BMET001318   .   H42   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      43   1   1   1   1   BMET001318   .   H43   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      44   1   1   1   1   BMET001318   .   H44   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      45   1   1   1   1   BMET001318   .   H45   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      46   1   1   1   1   BMET001318   .   H46   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      47   1   1   1   1   BMET001318   .   H47   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      48   1   1   1   1   BMET001318   .   H48   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      49   1   1   1   1   BMET001318   .   H49   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      50   1   1   1   1   BMET001318   .   H50   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      51   1   1   1   1   BMET001318   .   H51   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      52   1   1   1   1   BMET001318   .   H52   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      53   1   1   1   1   BMET001318   .   H53   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      54   1   1   1   1   BMET001318   .   H54   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      55   1   1   1   1   BMET001318   .   H55   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      56   1   1   1   1   BMET001318   .   H56   H   .   .   .   .   .   .   .   .   .   bmse001318   1
      57   1   1   1   1   BMET001318   .   H57   H   .   .   .   .   .   .   .   .   .   bmse001318   1
   stop_
save_


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

save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          bmse001318
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              Silibinin
   _Entity.Type                              non-polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      .
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code       .
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      .
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                BMET001318
   _Entity.Nonpolymer_comp_label             $chem_comp_1
   _Entity.Number_of_monomers                1
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                       'not present'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    482.43618
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   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   BMET001318   $chem_comp_1   bmse001318   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       bmse001318
   _Entity_natural_src_list.ID             1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Details
      _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   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   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       bmse001318
   _Entity_experimental_src_list.ID             1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Details
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1   1   $entity_1   .   'chemical synthesis'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   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                          bmse001318
   _Chem_comp.ID                                BMET001318
   _Chem_comp.Provenance                        BMRB
   _Chem_comp.Name                              Silibinin
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         BMET001318
   _Chem_comp.PDB_code                          .
   _Chem_comp.Ambiguous_flag                    .
   _Chem_comp.Initial_date                      2019-09-19
   _Chem_comp.Modified_date                     .
   _Chem_comp.Release_status                    .
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 .
   _Chem_comp.Number_atoms_all                  57
   _Chem_comp.Number_atoms_nh                   35
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code

;
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
;

   _Chem_comp.Mon_nstd_flag                     .
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                           C25H22O10
   _Chem_comp.Formula_weight                    482.43618
   _Chem_comp.Formula_mono_iso_wt_nat           482.121296904
   _Chem_comp.Formula_mono_iso_wt_13C           507.205167854
   _Chem_comp.Formula_mono_iso_wt_15N           482.121296904
   _Chem_comp.Formula_mono_iso_wt_13C_15N       507.205167854
   _Chem_comp.Image_file_name                   bmse001318.svg
   _Chem_comp.Image_file_format                 SVG
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  bmse001318.mol
   _Chem_comp.Struct_file_format                MOL
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    .
   _Chem_comp.Ideal_coordinates_details         .
   _Chem_comp.Ideal_coordinates_missing_flag    .
   _Chem_comp.Model_coordinates_db_code         .
   _Chem_comp.Processing_site                   .
   _Chem_comp.Vendor                            AvaChem
   _Chem_comp.Vendor_product_code               3619
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   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

      COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O                       SMILES             RDKit       2017.09.3   bmse001318   BMET001318
      COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O                       SMILES_CANONICAL   RDKit       2017.09.3   bmse001318   BMET001318
      COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O                       SMILES_ISOMERIC    RDKit       2017.09.3   bmse001318   BMET001318

;
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
;
                                                                                     InChI              ALATIS      na          bmse001318   BMET001318
      OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O   SMILES             OpenBabel   2.3.2       bmse001318   BMET001318
      OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O   SMILES_CANONICAL   OpenBabel   2.3.2       bmse001318   BMET001318
      SEBFKMXJBCUCAI-HKTJVKLFSA-N                                                    InChI_KEY          OpenBabel   2.3.2       bmse001318   BMET001318
   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


;
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]chroman-4-one
;
          'IUPAC NAME'   http://cactus.nci.nih.gov/chemical/structure   na   bmse001318   BMET001318
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      C1    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   1    .   bmse001318   BMET001318
      C2    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   2    .   bmse001318   BMET001318
      C3    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   3    .   bmse001318   BMET001318
      C4    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4    .   bmse001318   BMET001318
      C5    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   5    .   bmse001318   BMET001318
      C6    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   6    .   bmse001318   BMET001318
      C7    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   7    .   bmse001318   BMET001318
      C8    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   8    .   bmse001318   BMET001318
      C9    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   9    .   bmse001318   BMET001318
      C10   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   10   .   bmse001318   BMET001318
      C11   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   11   .   bmse001318   BMET001318
      C12   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   12   .   bmse001318   BMET001318
      C13   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   13   .   bmse001318   BMET001318
      C14   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   14   .   bmse001318   BMET001318
      C15   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   15   .   bmse001318   BMET001318
      C16   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   16   .   bmse001318   BMET001318
      C17   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   17   .   bmse001318   BMET001318
      C18   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   18   .   bmse001318   BMET001318
      C19   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   19   .   bmse001318   BMET001318
      C20   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   20   .   bmse001318   BMET001318
      C21   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   21   .   bmse001318   BMET001318
      C22   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   22   .   bmse001318   BMET001318
      C23   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   23   .   bmse001318   BMET001318
      C24   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   24   .   bmse001318   BMET001318
      C25   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   25   .   bmse001318   BMET001318
      O26   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   26   .   bmse001318   BMET001318
      O27   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   27   .   bmse001318   BMET001318
      O28   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   28   .   bmse001318   BMET001318
      O29   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   29   .   bmse001318   BMET001318
      O30   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   30   .   bmse001318   BMET001318
      O31   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   31   .   bmse001318   BMET001318
      O32   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   32   .   bmse001318   BMET001318
      O33   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   33   .   bmse001318   BMET001318
      O34   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   34   .   bmse001318   BMET001318
      O35   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   35   .   bmse001318   BMET001318
      H36   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   36   .   bmse001318   BMET001318
      H37   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   37   .   bmse001318   BMET001318
      H38   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   38   .   bmse001318   BMET001318
      H39   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   39   .   bmse001318   BMET001318
      H40   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   40   .   bmse001318   BMET001318
      H41   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   41   .   bmse001318   BMET001318
      H42   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   42   .   bmse001318   BMET001318
      H43   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   43   .   bmse001318   BMET001318
      H44   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   44   .   bmse001318   BMET001318
      H45   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   45   .   bmse001318   BMET001318
      H46   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   46   .   bmse001318   BMET001318
      H47   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   47   .   bmse001318   BMET001318
      H48   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   48   .   bmse001318   BMET001318
      H49   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   49   .   bmse001318   BMET001318
      H50   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   50   .   bmse001318   BMET001318
      H51   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   51   .   bmse001318   BMET001318
      H52   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   52   .   bmse001318   BMET001318
      H53   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   53   .   bmse001318   BMET001318
      H54   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   54   .   bmse001318   BMET001318
      H55   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   55   .   bmse001318   BMET001318
      H56   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   56   .   bmse001318   BMET001318
      H57   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   57   .   bmse001318   BMET001318
   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.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

      1    covalent   SING   C1    H36   no    N   1    .   bmse001318   BMET001318
      2    covalent   SING   C1    H37   no    N   2    .   bmse001318   BMET001318
      3    covalent   SING   C1    H38   no    N   3    .   bmse001318   BMET001318
      4    covalent   AROM   C2    C4    yes   N   4    .   bmse001318   BMET001318
      5    covalent   SING   C2    H39   no    N   5    .   bmse001318   BMET001318
      6    covalent   AROM   C3    C5    yes   N   6    .   bmse001318   BMET001318
      7    covalent   SING   C3    H40   no    N   7    .   bmse001318   BMET001318
      8    covalent   AROM   C4    C14   yes   N   8    .   bmse001318   BMET001318
      9    covalent   SING   C4    H41   no    N   9    .   bmse001318   BMET001318
      10   covalent   SING   C5    H42   no    N   10   .   bmse001318   BMET001318
      11   covalent   AROM   C6    C17   yes   N   11   .   bmse001318   BMET001318
      12   covalent   SING   C6    H43   no    N   12   .   bmse001318   BMET001318
      13   covalent   SING   C7    H44   no    N   13   .   bmse001318   BMET001318
      14   covalent   SING   C8    H45   no    N   14   .   bmse001318   BMET001318
      15   covalent   AROM   C9    C13   yes   N   15   .   bmse001318   BMET001318
      16   covalent   SING   C9    H46   no    N   16   .   bmse001318   BMET001318
      17   covalent   SING   C10   H47   no    N   17   .   bmse001318   BMET001318
      18   covalent   SING   C10   H48   no    N   18   .   bmse001318   BMET001318
      19   covalent   AROM   C11   C2    yes   N   19   .   bmse001318   BMET001318
      20   covalent   AROM   C11   C6    yes   N   20   .   bmse001318   BMET001318
      21   covalent   AROM   C12   C3    yes   N   21   .   bmse001318   BMET001318
      22   covalent   AROM   C12   C7    yes   N   22   .   bmse001318   BMET001318
      23   covalent   AROM   C13   C8    yes   N   23   .   bmse001318   BMET001318
      24   covalent   AROM   C15   C8    yes   N   24   .   bmse001318   BMET001318
      25   covalent   AROM   C16   C5    yes   N   25   .   bmse001318   BMET001318
      26   covalent   AROM   C17   C14   yes   N   26   .   bmse001318   BMET001318
      27   covalent   AROM   C18   C7    yes   N   27   .   bmse001318   BMET001318
      28   covalent   AROM   C18   C16   yes   N   28   .   bmse001318   BMET001318
      29   covalent   AROM   C19   C9    yes   N   29   .   bmse001318   BMET001318
      30   covalent   SING   C20   C10   no    N   30   .   bmse001318   BMET001318
      31   covalent   SING   C20   H49   no    N   31   .   bmse001318   BMET001318
      32   covalent   AROM   C21   C15   yes   N   32   .   bmse001318   BMET001318
      33   covalent   AROM   C21   C19   yes   N   33   .   bmse001318   BMET001318
      34   covalent   SING   C22   C21   no    N   34   .   bmse001318   BMET001318
      35   covalent   SING   C23   C22   no    N   35   .   bmse001318   BMET001318
      36   covalent   SING   C23   H50   no    N   36   .   bmse001318   BMET001318
      37   covalent   SING   C24   C11   no    N   37   .   bmse001318   BMET001318
      38   covalent   SING   C24   C20   no    N   38   .   bmse001318   BMET001318
      39   covalent   SING   C24   H51   no    N   39   .   bmse001318   BMET001318
      40   covalent   SING   C25   C12   no    N   40   .   bmse001318   BMET001318
      41   covalent   SING   C25   C23   no    N   41   .   bmse001318   BMET001318
      42   covalent   SING   C25   H52   no    N   42   .   bmse001318   BMET001318
      43   covalent   SING   O26   C10   no    N   43   .   bmse001318   BMET001318
      44   covalent   SING   O26   H53   no    N   44   .   bmse001318   BMET001318
      45   covalent   SING   O27   C13   no    N   45   .   bmse001318   BMET001318
      46   covalent   SING   O27   H54   no    N   46   .   bmse001318   BMET001318
      47   covalent   SING   O28   C14   no    N   47   .   bmse001318   BMET001318
      48   covalent   SING   O28   H55   no    N   48   .   bmse001318   BMET001318
      49   covalent   SING   O29   C15   no    N   49   .   bmse001318   BMET001318
      50   covalent   SING   O29   H56   no    N   50   .   bmse001318   BMET001318
      51   carbonyl   DOUB   O30   C22   no    N   51   .   bmse001318   BMET001318
      52   covalent   SING   O31   C23   no    N   52   .   bmse001318   BMET001318
      53   covalent   SING   O31   H57   no    N   53   .   bmse001318   BMET001318
      54   covalent   SING   O32   C1    no    N   54   .   bmse001318   BMET001318
      55   covalent   SING   O32   C17   no    N   55   .   bmse001318   BMET001318
      56   covalent   SING   O33   C16   no    N   56   .   bmse001318   BMET001318
      57   covalent   SING   O33   C20   no    N   57   .   bmse001318   BMET001318
      58   covalent   SING   O34   C18   no    N   58   .   bmse001318   BMET001318
      59   covalent   SING   O34   C24   no    N   59   .   bmse001318   BMET001318
      60   covalent   SING   O35   C19   no    N   60   .   bmse001318   BMET001318
      61   covalent   SING   O35   C25   no    N   61   .   bmse001318   BMET001318
   stop_

   loop_
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_mol_code
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_experimental_method
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_details
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

      no   PubChem   31553   cid   .   .   .   'same molecule'   .   bmse001318   BMET001318
   stop_
save_


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

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         bmse001318
   _Sample.ID                               1
   _Sample.Name                             .
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

      1   Silibinin   'natural abundance'   1   $assembly_1   1   $entity_1   .   solute      5       .   .   mg   .   AvaChem   Silibinin   3619   bmse001318   1
      2   DMSO        .                     1   $assembly_1   1   $entity_1   .   solvent     100.0   .   .   %    .   .         .           .      bmse001318   1
      3   TMS         .                     1   $assembly_1   1   $entity_1   .   reference   0.05    .   .   %    .   .         .           .      bmse001318   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       bmse001318
   _Sample_condition_list.ID             1
   _Sample_condition_list.Name           .
   _Sample_condition_list.Details        .

   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   bmse001318   1
      temperature   298   0.1   K     bmse001318   1
   stop_
save_


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

save_software_alatis
   _Software.Sf_category    software
   _Software.Sf_framecode   software_alatis
   _Software.Entry_ID       bmse001318
   _Software.ID             1
   _Software.Type           .
   _Software.Name           ALATIS
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      NMRFAM   .   http://alatis.nmrfam.wisc.edu/   bmse001318   1
   stop_

   loop_
      _Task.Software_module
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      .   'atom nomenclature correction'   bmse001318   1
   stop_

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

      3   $citation_alatis   bmse001318   1
   stop_
save_

save_software_nmrbot
   _Software.Sf_category    software
   _Software.Sf_framecode   software_nmrbot
   _Software.Entry_ID       bmse001318
   _Software.ID             2
   _Software.Type           .
   _Software.Name           NMRBot
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      NMRFAM   .   http://www.nmrfam.wisc.edu/software/nmrbot/   bmse001318   2
   stop_

   loop_
      _Task.Software_module
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      .   collection   bmse001318   2
   stop_

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

      4   $citation_nmrbot   bmse001318   2
   stop_
save_

save_software_topspin
   _Software.Sf_category    software
   _Software.Sf_framecode   software_topspin
   _Software.Entry_ID       bmse001318
   _Software.ID             3
   _Software.Type           .
   _Software.Name           TopSpin
   _Software.Version        3
   _Software.DOI            .
   _Software.Details        .

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

      'Bruker Biospin'   .   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/   bmse001318   3
   stop_

   loop_
      _Task.Software_module
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      .   collection        bmse001318   3
      .   'data analysis'   bmse001318   3
      .   'peak picking'    bmse001318   3
      .   processing        bmse001318   3
   stop_
save_


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

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

save_spectrometer_kerry
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_kerry
   _NMR_spectrometer.Entry_ID         bmse001318
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Name             .
   _NMR_spectrometer.Details          'equipped with SampleJet automated sample changer'
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'Avance III'
   _NMR_spectrometer.Serial_number    .
   _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       bmse001318
   _Experiment_list.ID             1
   _Experiment_list.Details        .

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _Experiment.MS_expt_ID
      _Experiment.MS_expt_label
      _Experiment.SAXS_expt_ID
      _Experiment.SAXS_expt_label
      _Experiment.FRET_expt_ID
      _Experiment.FRET_expt_label
      _Experiment.EMR_expt_ID
      _Experiment.EMR_expt_label
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_volume
      _Experiment.Sample_volume_units
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.Sample_spinning_rate
      _Experiment.Sample_angle
      _Experiment.NMR_tube_type
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.NMR_spectrometer_probe_ID
      _Experiment.NMR_spectrometer_probe_label
      _Experiment.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Mass_spectrometer_ID
      _Experiment.Mass_spectrometer_label
      _Experiment.Xray_instrument_ID
      _Experiment.Xray_instrument_label
      _Experiment.Fluorescence_instrument_ID
      _Experiment.Fluorescence_instrument_label
      _Experiment.EMR_instrument_ID
      _Experiment.EMR_instrument_label
      _Experiment.Chromatographic_system_ID
      _Experiment.Chromatographic_system_label
      _Experiment.Chromatographic_column_ID
      _Experiment.Chromatographic_column_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

      1    '1D 1H'                       yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      2    '2D 1H-1H TOCSY'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      3    '1D 13C'                      yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      4    '1D DEPT90'                   yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      5    '1D DEPT135'                  yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      6    '2D 1H-13C HSQC'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      7    '2D 1H-13C HSQC SW small'     yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      8    '2D 1H-13C HMBC'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      9    '2D 1H-1H COSY'               yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
   stop_

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

      1    1                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D 1H'                       bmse001318   1
      1    1D_1H.png                       image/png        'Spectral image'             nmr/set01/spectra/1D_1H                       .                             bmse001318   1
      1    1D_1H.xml                       text/xml         'Peak list'                  nmr/set01/transitions/1D_1H                   'TopSpin XML'                 bmse001318   1
      2    2                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-1H TOCSY'              bmse001318   1
      2    2D_1H-1H_TOCSY.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-1H_TOCSY              .                             bmse001318   1
      3    1D_13C.png                      image/png        'Spectral image'             nmr/set01/spectra/1D_13C                      .                             bmse001318   1
      3    1D_13C.xml                      text/xml         'Peak list'                  nmr/set01/transitions/1D_13C                  'TopSpin XML'                 bmse001318   1
      3    3                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D 13C'                      bmse001318   1
      4    1D_DEPT90.png                   image/png        'Spectral image'             nmr/set01/spectra/1D_DEPT90                   .                             bmse001318   1
      4    1D_DEPT90.xml                   text/xml         'Peak list'                  nmr/set01/transitions/1D_DEPT90               'TopSpin XML'                 bmse001318   1
      4    4                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D DEPT90'                   bmse001318   1
      5    1D_DEPT135.png                  image/png        'Spectral image'             nmr/set01/spectra/1D_DEPT135                  .                             bmse001318   1
      5    1D_DEPT135.xml                  text/xml         'Peak list'                  nmr/set01/transitions/1D_DEPT135              'TopSpin XML'                 bmse001318   1
      5    5                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D DEPT135'                  bmse001318   1
      6    2D_1H-13C_HSQC.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HSQC              .                             bmse001318   1
      6    2D_1H-13C_HSQC.xml              text/xml         'Peak list'                  nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin XML'                 bmse001318   1
      6    6                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC'              bmse001318   1
      7    7                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC SW small'     bmse001318   1
      8    2D_1H-13C_HMBC.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HMBC              .                             bmse001318   1
      8    8                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HMBC'              bmse001318   1
      9    2D_1H-1H_COSY.png               image/png        'Spectral image'             nmr/set01/spectra/2D_1H-1H_COSY               .                             bmse001318   1
      9    9                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-1H COSY'               bmse001318   1
      10   10                              text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC-TOCSY-ADIA'   bmse001318   1
      10   2D_1H-13C_HSQC-TOCSY-ADIA.png   image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   .                             bmse001318   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       bmse001318
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Name           .
   _Chem_shift_reference.Details        .

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Concentration_val
      _Chem_shift_ref.Concentration_units
      _Chem_shift_ref.Solvent
      _Chem_shift_ref.Rank
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      C   13   TMS   'methyl carbons'   .   .   .   .   ppm   0.0   internal   direct   1.0   .   .   .   .   .   bmse001318   1
      H   1    TMS   'methyl protons'   .   .   .   .   ppm   0.0   internal   direct   1.0   .   .   .   .   .   bmse001318   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                      bmse001318
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Name                          .
   _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
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details                       .
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      1    '1D 1H'                       1   $sample_1   .   bmse001318   1
      2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001318   1
      3    '1D 13C'                      1   $sample_1   .   bmse001318   1
      4    '1D DEPT90'                   1   $sample_1   .   bmse001318   1
      5    '1D DEPT135'                  1   $sample_1   .   bmse001318   1
      6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001318   1
      7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001318   1
      8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001318   1
      9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001318   1
      10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001318   1
   stop_

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

      3   $software_topspin   .   .   bmse001318   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.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Ambiguity_set_ID
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

      1    1    1   1   1   1   BMET001318   C1    C   13   55.6501    .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      2    2    1   1   1   1   BMET001318   C2    C   13   111.6119   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      3    3    1   1   1   1   BMET001318   C3    C   13   116.3657   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      4    4    1   1   1   1   BMET001318   C4    C   13   115.2853   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      5    5    1   1   1   1   BMET001318   C5    C   13   116.6804   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      6    6    1   1   1   1   BMET001318   C6    C   13   121.4147   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      7    7    1   1   1   1   BMET001318   C7    C   13   120.5215   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      8    8    1   1   1   1   BMET001318   C8    C   13   96.054     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      9    9    1   1   1   1   BMET001318   C9    C   13   95.0274    .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      10   10   1   1   1   1   BMET001318   C10   C   13   60.1624    .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      11   11   1   1   1   1   BMET001318   C11   C   13   127.4634   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      12   12   1   1   1   1   BMET001318   C12   C   13   130.1051   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      13   13   1   1   1   1   BMET001318   C13   C   13   166.8115   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      14   14   1   1   1   1   BMET001318   C14   C   13   146.9872   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      15   15   1   1   1   1   BMET001318   C15   C   13   163.2988   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      16   16   1   1   1   1   BMET001318   C16   C   13   143.2685   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      17   17   1   1   1   1   BMET001318   C17   C   13   147.6185   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      18   18   1   1   1   1   BMET001318   C18   C   13   143.6684   .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      19   19   1   1   1   1   BMET001318   C19   C   13   162.4988   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      20   20   1   1   1   1   BMET001318   C20   C   13   75.8656    .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      21   21   1   1   1   1   BMET001318   C21   C   13   100.4691   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      22   22   1   1   1   1   BMET001318   C22   C   13   197.8914   .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      23   23   1   1   1   1   BMET001318   C23   C   13   71.445     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      24   24   1   1   1   1   BMET001318   C24   C   13   78.1188    .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      25   25   1   1   1   1   BMET001318   C25   C   13   82.556     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      26   36   1   1   1   1   BMET001318   H36   H   1    3.7816     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      27   37   1   1   1   1   BMET001318   H37   H   1    3.7816     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      28   38   1   1   1   1   BMET001318   H38   H   1    3.7816     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      29   39   1   1   1   1   BMET001318   H39   H   1    6.811      .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      30   40   1   1   1   1   BMET001318   H40   H   1    6.8685     .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      31   41   1   1   1   1   BMET001318   H41   H   1    7.0186     .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      32   42   1   1   1   1   BMET001318   H42   H   1    6.9861     .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      33   43   1   1   1   1   BMET001318   H43   H   1    7.0261     .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      34   44   1   1   1   1   BMET001318   H44   H   1    7.0936     .   .   4   .   .   .   .   .   .   .   .   .   bmse001318   1
      35   45   1   1   1   1   BMET001318   H45   H   1    5.9256     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      36   46   1   1   1   1   BMET001318   H46   H   1    5.8804     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      37   47   1   1   1   1   BMET001318   H47   H   1    3.3507     .   .   2   .   .   .   .   .   .   .   .   .   bmse001318   1
      38   48   1   1   1   1   BMET001318   H48   H   1    3.5449     .   .   2   .   .   .   .   .   .   .   .   .   bmse001318   1
      39   49   1   1   1   1   BMET001318   H49   H   1    4.909      .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      40   50   1   1   1   1   BMET001318   H50   H   1    4.6272     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      41   51   1   1   1   1   BMET001318   H51   H   1    4.1799     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
      42   52   1   1   1   1   BMET001318   H52   H   1    5.0803     .   .   1   .   .   .   .   .   .   .   .   .   bmse001318   1
   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

      1   2    bmse001318   1
      1   4    bmse001318   1
      1   6    bmse001318   1
      2   3    bmse001318   1
      2   5    bmse001318   1
      2   7    bmse001318   1
      3   16   bmse001318   1
      3   18   bmse001318   1
      4   29   bmse001318   1
      4   31   bmse001318   1
      4   33   bmse001318   1
      5   30   bmse001318   1
      5   32   bmse001318   1
      5   34   bmse001318   1
      6   37   bmse001318   1
      6   38   bmse001318   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                         bmse001318
   _Spectral_peak_list.ID                               1
   _Spectral_peak_list.Name                             .
   _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.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 1H'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   H   1   'Full H'   .   .   16.03   ppm   .   .   .   .   .   .   bmse001318   1
   stop_

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

      3   $software_topspin   .   .   bmse001318   1
   stop_

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

      1    .   .   .   bmse001318   1
      2    .   .   .   bmse001318   1
      3    .   .   .   bmse001318   1
      4    .   .   .   bmse001318   1
      5    .   .   .   bmse001318   1
      6    .   .   .   bmse001318   1
      7    .   .   .   bmse001318   1
      8    .   .   .   bmse001318   1
      9    .   .   .   bmse001318   1
      10   .   .   .   bmse001318   1
      11   .   .   .   bmse001318   1
      12   .   .   .   bmse001318   1
      13   .   .   .   bmse001318   1
      14   .   .   .   bmse001318   1
      15   .   .   .   bmse001318   1
      16   .   .   .   bmse001318   1
      17   .   .   .   bmse001318   1
      18   .   .   .   bmse001318   1
      19   .   .   .   bmse001318   1
      20   .   .   .   bmse001318   1
      21   .   .   .   bmse001318   1
      22   .   .   .   bmse001318   1
      23   .   .   .   bmse001318   1
      24   .   .   .   bmse001318   1
      25   .   .   .   bmse001318   1
      26   .   .   .   bmse001318   1
      27   .   .   .   bmse001318   1
      28   .   .   .   bmse001318   1
      29   .   .   .   bmse001318   1
      30   .   .   .   bmse001318   1
      31   .   .   .   bmse001318   1
      32   .   .   .   bmse001318   1
      33   .   .   .   bmse001318   1
      34   .   .   .   bmse001318   1
      35   .   .   .   bmse001318   1
      36   .   .   .   bmse001318   1
      37   .   .   .   bmse001318   1
      38   .   .   .   bmse001318   1
      39   .   .   .   bmse001318   1
      40   .   .   .   bmse001318   1
      41   .   .   .   bmse001318   1
      42   .   .   .   bmse001318   1
      43   .   .   .   bmse001318   1
      44   .   .   .   bmse001318   1
      45   .   .   .   bmse001318   1
      46   .   .   .   bmse001318   1
      47   .   .   .   bmse001318   1
      48   .   .   .   bmse001318   1
      49   .   .   .   bmse001318   1
      50   .   .   .   bmse001318   1
      51   .   .   .   bmse001318   1
      52   .   .   .   bmse001318   1
      53   .   .   .   bmse001318   1
      54   .   .   .   bmse001318   1
      55   .   .   .   bmse001318   1
      56   .   .   .   bmse001318   1
      57   .   .   .   bmse001318   1
      58   .   .   .   bmse001318   1
      59   .   .   .   bmse001318   1
      60   .   .   .   bmse001318   1
      61   .   .   .   bmse001318   1
      62   .   .   .   bmse001318   1
      63   .   .   .   bmse001318   1
      64   .   .   .   bmse001318   1
      65   .   .   .   bmse001318   1
      66   .   .   .   bmse001318   1
      67   .   .   .   bmse001318   1
      68   .   .   .   bmse001318   1
      69   .   .   .   bmse001318   1
      70   .   .   .   bmse001318   1
      71   .   .   .   bmse001318   1
      72   .   .   .   bmse001318   1
   stop_

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

      1    .   0.68   .   'relative height'   bmse001318   1
      2    .   0.65   .   'relative height'   bmse001318   1
      3    .   0.20   .   'relative height'   bmse001318   1
      4    .   0.53   .   'relative height'   bmse001318   1
      5    .   0.24   .   'relative height'   bmse001318   1
      6    .   0.27   .   'relative height'   bmse001318   1
      7    .   0.26   .   'relative height'   bmse001318   1
      8    .   0.28   .   'relative height'   bmse001318   1
      9    .   0.14   .   'relative height'   bmse001318   1
      10   .   0.16   .   'relative height'   bmse001318   1
      11   .   0.55   .   'relative height'   bmse001318   1
      12   .   0.52   .   'relative height'   bmse001318   1
      13   .   0.29   .   'relative height'   bmse001318   1
      14   .   0.27   .   'relative height'   bmse001318   1
      15   .   0.23   .   'relative height'   bmse001318   1
      16   .   0.42   .   'relative height'   bmse001318   1
      17   .   0.41   .   'relative height'   bmse001318   1
      18   .   0.22   .   'relative height'   bmse001318   1
      19   .   0.19   .   'relative height'   bmse001318   1
      20   .   0.18   .   'relative height'   bmse001318   1
      21   .   0.18   .   'relative height'   bmse001318   1
      22   .   0.29   .   'relative height'   bmse001318   1
      23   .   0.28   .   'relative height'   bmse001318   1
      24   .   0.57   .   'relative height'   bmse001318   1
      25   .   0.38   .   'relative height'   bmse001318   1
      26   .   0.05   .   'relative height'   bmse001318   1
      27   .   0.42   .   'relative height'   bmse001318   1
      28   .   0.44   .   'relative height'   bmse001318   1
      29   .   0.53   .   'relative height'   bmse001318   1
      30   .   0.05   .   'relative height'   bmse001318   1
      31   .   0.43   .   'relative height'   bmse001318   1
      32   .   0.42   .   'relative height'   bmse001318   1
      33   .   0.47   .   'relative height'   bmse001318   1
      34   .   0.35   .   'relative height'   bmse001318   1
      35   .   0.49   .   'relative height'   bmse001318   1
      36   .   0.50   .   'relative height'   bmse001318   1
      37   .   0.29   .   'relative height'   bmse001318   1
      38   .   0.31   .   'relative height'   bmse001318   1
      39   .   0.13   .   'relative height'   bmse001318   1
      40   .   0.25   .   'relative height'   bmse001318   1
      41   .   0.13   .   'relative height'   bmse001318   1
      42   .   0.24   .   'relative height'   bmse001318   1
      43   .   0.26   .   'relative height'   bmse001318   1
      44   .   0.03   .   'relative height'   bmse001318   1
      45   .   0.07   .   'relative height'   bmse001318   1
      46   .   0.05   .   'relative height'   bmse001318   1
      47   .   0.06   .   'relative height'   bmse001318   1
      48   .   0.04   .   'relative height'   bmse001318   1
      49   .   0.07   .   'relative height'   bmse001318   1
      50   .   0.07   .   'relative height'   bmse001318   1
      51   .   0.13   .   'relative height'   bmse001318   1
      52   .   0.16   .   'relative height'   bmse001318   1
      53   .   0.13   .   'relative height'   bmse001318   1
      54   .   0.16   .   'relative height'   bmse001318   1
      55   .   0.14   .   'relative height'   bmse001318   1
      56   .   0.09   .   'relative height'   bmse001318   1
      57   .   0.07   .   'relative height'   bmse001318   1
      58   .   2.20   .   'relative height'   bmse001318   1
      59   .   2.14   .   'relative height'   bmse001318   1
      60   .   0.06   .   'relative height'   bmse001318   1
      61   .   0.09   .   'relative height'   bmse001318   1
      62   .   0.09   .   'relative height'   bmse001318   1
      63   .   0.11   .   'relative height'   bmse001318   1
      64   .   0.11   .   'relative height'   bmse001318   1
      65   .   0.12   .   'relative height'   bmse001318   1
      66   .   0.15   .   'relative height'   bmse001318   1
      67   .   0.13   .   'relative height'   bmse001318   1
      68   .   0.15   .   'relative height'   bmse001318   1
      69   .   0.12   .   'relative height'   bmse001318   1
      70   .   0.38   .   'relative height'   bmse001318   1
      71   .   0.30   .   'relative height'   bmse001318   1
      72   .   0.22   .   'relative height'   bmse001318   1
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   11.9010   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      2    .   1   11.8985   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      3    .   1   10.8653   .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      4    .   1   9.1772    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      5    .   1   7.0951    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      6    .   1   7.0913    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      7    .   1   7.0860    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      8    .   1   7.0821    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      9    .   1   7.0281    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      10   .   1   7.0240    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      11   .   1   7.0154    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      12   .   1   7.0120    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      13   .   1   7.0074    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      14   .   1   7.0049    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      15   .   1   7.0010    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      16   .   1   6.9853    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      17   .   1   6.9816    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      18   .   1   6.9688    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      19   .   1   6.9651    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      20   .   1   6.8744    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      21   .   1   6.8726    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      22   .   1   6.8577    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      23   .   1   6.8561    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      24   .   1   6.8102    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      25   .   1   6.7939    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      26   .   1   5.9233    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      27   .   1   5.9190    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      28   .   1   5.9180    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      29   .   1   5.9149    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      30   .   1   5.8816    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      31   .   1   5.8775    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      32   .   1   5.8732    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      33   .   1   5.8720    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      34   .   1   5.8676    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      35   .   1   5.8409    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      36   .   1   5.8284    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      37   .   1   5.0946    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      38   .   1   5.0718    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      39   .   1   4.9886    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      40   .   1   4.9784    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      41   .   1   4.9679    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      42   .   1   4.9154    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      43   .   1   4.8995    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      44   .   1   4.6441    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      45   .   1   4.6314    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      46   .   1   4.6189    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      47   .   1   4.6087    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      48   .   1   4.5961    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      49   .   1   4.1911    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      50   .   1   4.1862    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      51   .   1   4.1815    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      52   .   1   4.1762    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      53   .   1   4.1717    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      54   .   1   4.1661    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      55   .   1   4.1608    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      56   .   1   4.1564    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      57   .   1   4.1511    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      58   .   1   3.7789    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      59   .   1   3.7767    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      60   .   1   3.7365    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      61   .   1   3.7332    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      62   .   1   3.5571    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      63   .   1   3.5524    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      64   .   1   3.5474    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      65   .   1   3.5424    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      66   .   1   3.5326    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      67   .   1   3.5279    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      68   .   1   3.5227    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      69   .   1   3.5183    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      70   .   1   3.3403    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      71   .   1   3.3259    .   .   .   .   .   .   .   .   .   .   .   bmse001318   1
      72   .   1   3.3161    .   .   .   .   .   .   .   .   .   .   .   bmse001318   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                         bmse001318
   _Spectral_peak_list.ID                               2
   _Spectral_peak_list.Name                             .
   _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.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   248.61   ppm   .   .   .   .   .   .   bmse001318   2
   stop_

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

      3   $software_topspin   .   .   bmse001318   2
   stop_

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

      1    .   .   .   bmse001318   2
      2    .   .   .   bmse001318   2
      3    .   .   .   bmse001318   2
      4    .   .   .   bmse001318   2
      5    .   .   .   bmse001318   2
      6    .   .   .   bmse001318   2
      7    .   .   .   bmse001318   2
      8    .   .   .   bmse001318   2
      9    .   .   .   bmse001318   2
      10   .   .   .   bmse001318   2
      11   .   .   .   bmse001318   2
      12   .   .   .   bmse001318   2
      13   .   .   .   bmse001318   2
      14   .   .   .   bmse001318   2
      15   .   .   .   bmse001318   2
      16   .   .   .   bmse001318   2
      17   .   .   .   bmse001318   2
      18   .   .   .   bmse001318   2
      19   .   .   .   bmse001318   2
      20   .   .   .   bmse001318   2
      21   .   .   .   bmse001318   2
      22   .   .   .   bmse001318   2
      23   .   .   .   bmse001318   2
      24   .   .   .   bmse001318   2
      25   .   .   .   bmse001318   2
      26   .   .   .   bmse001318   2
      27   .   .   .   bmse001318   2
      28   .   .   .   bmse001318   2
      29   .   .   .   bmse001318   2
      30   .   .   .   bmse001318   2
      31   .   .   .   bmse001318   2
      32   .   .   .   bmse001318   2
      33   .   .   .   bmse001318   2
      34   .   .   .   bmse001318   2
      35   .   .   .   bmse001318   2
      36   .   .   .   bmse001318   2
      37   .   .   .   bmse001318   2
   stop_

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

      1    .   0.08   .   'relative height'   bmse001318   2
      2    .   0.08   .   'relative height'   bmse001318   2
      3    .   0.14   .   'relative height'   bmse001318   2
      4    .   0.16   .   'relative height'   bmse001318   2
      5    .   0.10   .   'relative height'   bmse001318   2
      6    .   0.10   .   'relative height'   bmse001318   2
      7    .   0.13   .   'relative height'   bmse001318   2
      8    .   0.13   .   'relative height'   bmse001318   2
      9    .   0.09   .   'relative height'   bmse001318   2
      10   .   0.10   .   'relative height'   bmse001318   2
      11   .   0.08   .   'relative height'   bmse001318   2
      12   .   0.09   .   'relative height'   bmse001318   2
      13   .   0.08   .   'relative height'   bmse001318   2
      14   .   0.07   .   'relative height'   bmse001318   2
      15   .   0.12   .   'relative height'   bmse001318   2
      16   .   0.06   .   'relative height'   bmse001318   2
      17   .   0.06   .   'relative height'   bmse001318   2
      18   .   0.11   .   'relative height'   bmse001318   2
      19   .   0.08   .   'relative height'   bmse001318   2
      20   .   0.07   .   'relative height'   bmse001318   2
      21   .   0.08   .   'relative height'   bmse001318   2
      22   .   0.07   .   'relative height'   bmse001318   2
      23   .   0.11   .   'relative height'   bmse001318   2
      24   .   0.08   .   'relative height'   bmse001318   2
      25   .   0.08   .   'relative height'   bmse001318   2
      26   .   0.17   .   'relative height'   bmse001318   2
      27   .   0.12   .   'relative height'   bmse001318   2
      28   .   0.16   .   'relative height'   bmse001318   2
      29   .   0.09   .   'relative height'   bmse001318   2
      30   .   0.09   .   'relative height'   bmse001318   2
      31   .   0.09   .   'relative height'   bmse001318   2
      32   .   0.10   .   'relative height'   bmse001318   2
      33   .   0.16   .   'relative height'   bmse001318   2
      34   .   0.09   .   'relative height'   bmse001318   2
      35   .   0.09   .   'relative height'   bmse001318   2
      36   .   0.13   .   'relative height'   bmse001318   2
      37   .   0.31   .   'relative height'   bmse001318   2
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   197.8914   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      2    .   1   197.8645   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      3    .   1   166.8115   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      4    .   1   163.2988   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      5    .   1   162.4988   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      6    .   1   162.4871   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      7    .   1   147.6185   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      8    .   1   146.9872   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      9    .   1   143.6684   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      10   .   1   143.6369   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      11   .   1   143.2685   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      12   .   1   143.2439   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      13   .   1   130.1051   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      14   .   1   130.0593   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      15   .   1   127.4634   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      16   .   1   121.4147   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      17   .   1   121.2124   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      18   .   1   120.5215   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      19   .   1   116.6804   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      20   .   1   116.5633   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      21   .   1   116.3657   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      22   .   1   116.3078   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      23   .   1   115.2853   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      24   .   1   111.6119   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      25   .   1   111.5552   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      26   .   1   100.4691   .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      27   .   1   96.0540    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      28   .   1   95.0274    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      29   .   1   82.5560    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      30   .   1   82.5203    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      31   .   1   78.1188    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      32   .   1   78.0920    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      33   .   1   75.8656    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      34   .   1   71.4450    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      35   .   1   71.3687    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      36   .   1   60.1624    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
      37   .   1   55.6501    .   .   .   .   .   .   .   .   .   .   .   bmse001318   2
   stop_

   loop_
      _Assigned_spectral_transition.Spectral_transition_ID
      _Assigned_spectral_transition.Spectral_dim_ID
      _Assigned_spectral_transition.Contribution_fractional_val
      _Assigned_spectral_transition.Peak_ID
      _Assigned_spectral_transition.Set_ID
      _Assigned_spectral_transition.Magnetization_linkage_ID
      _Assigned_spectral_transition.Assembly_atom_ID
      _Assigned_spectral_transition.Val
      _Assigned_spectral_transition.Assigned_chem_shift_list_ID
      _Assigned_spectral_transition.Atom_chem_shift_ID
      _Assigned_spectral_transition.Entity_assembly_ID
      _Assigned_spectral_transition.Entity_ID
      _Assigned_spectral_transition.Comp_index_ID
      _Assigned_spectral_transition.Comp_ID
      _Assigned_spectral_transition.Atom_ID
      _Assigned_spectral_transition.Figure_of_merit
      _Assigned_spectral_transition.Resonance_ID
      _Assigned_spectral_transition.Details
      _Assigned_spectral_transition.Entry_ID
      _Assigned_spectral_transition.Spectral_peak_list_ID

      1    1   .   .   .   .   22   197.8914   1   .   1   1   1   BMET001318   C22   .   .   .   bmse001318   2
      3    1   .   .   .   .   13   166.8115   1   .   1   1   1   BMET001318   C13   .   .   .   bmse001318   2
      4    1   .   .   .   .   15   163.2988   1   .   1   1   1   BMET001318   C15   .   .   .   bmse001318   2
      5    1   .   .   .   .   19   162.4988   1   .   1   1   1   BMET001318   C19   .   .   .   bmse001318   2
      7    1   .   .   .   .   17   147.6185   1   .   1   1   1   BMET001318   C17   .   .   .   bmse001318   2
      8    1   .   .   .   .   14   146.9872   1   .   1   1   1   BMET001318   C14   .   .   .   bmse001318   2
      13   1   .   .   .   .   12   130.1051   1   .   1   1   1   BMET001318   C12   .   .   .   bmse001318   2
      15   1   .   .   .   .   11   127.4634   1   .   1   1   1   BMET001318   C11   .   .   .   bmse001318   2
      26   1   .   .   .   .   21   100.4691   1   .   1   1   1   BMET001318   C21   .   .   .   bmse001318   2
      27   1   .   .   .   .   8    96.0540    1   .   1   1   1   BMET001318   C8    .   .   .   bmse001318   2
      28   1   .   .   .   .   9    95.0274    1   .   1   1   1   BMET001318   C9    .   .   .   bmse001318   2
      29   1   .   .   .   .   25   82.5560    1   .   1   1   1   BMET001318   C25   .   .   .   bmse001318   2
      31   1   .   .   .   .   24   78.1188    1   .   1   1   1   BMET001318   C24   .   .   .   bmse001318   2
      33   1   .   .   .   .   20   75.8656    1   .   1   1   1   BMET001318   C20   .   .   .   bmse001318   2
      34   1   .   .   .   .   23   71.4450    1   .   1   1   1   BMET001318   C23   .   .   .   bmse001318   2
      36   1   .   .   .   .   10   60.1624    1   .   1   1   1   BMET001318   C10   .   .   .   bmse001318   2
      37   1   .   .   .   .   1    55.6501    1   .   1   1   1   BMET001318   C1    .   .   .   bmse001318   2
   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                         bmse001318
   _Spectral_peak_list.ID                               3
   _Spectral_peak_list.Name                             .
   _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.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   236.77   ppm   .   .   .   .   .   .   bmse001318   3
   stop_

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

      3   $software_topspin   .   .   bmse001318   3
   stop_

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

      1    .   .   .   bmse001318   3
      2    .   .   .   bmse001318   3
      3    .   .   .   bmse001318   3
      4    .   .   .   bmse001318   3
      5    .   .   .   bmse001318   3
      6    .   .   .   bmse001318   3
      7    .   .   .   bmse001318   3
      8    .   .   .   bmse001318   3
      9    .   .   .   bmse001318   3
      10   .   .   .   bmse001318   3
      11   .   .   .   bmse001318   3
      12   .   .   .   bmse001318   3
      13   .   .   .   bmse001318   3
      14   .   .   .   bmse001318   3
      15   .   .   .   bmse001318   3
      16   .   .   .   bmse001318   3
      17   .   .   .   bmse001318   3
      18   .   .   .   bmse001318   3
      19   .   .   .   bmse001318   3
   stop_

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

      1    .   5.48    .   'relative height'   bmse001318   3
      2    .   5.72    .   'relative height'   bmse001318   3
      3    .   9.58    .   'relative height'   bmse001318   3
      4    .   7.54    .   'relative height'   bmse001318   3
      5    .   6.78    .   'relative height'   bmse001318   3
      6    .   7.30    .   'relative height'   bmse001318   3
      7    .   6.81    .   'relative height'   bmse001318   3
      8    .   10.37   .   'relative height'   bmse001318   3
      9    .   7.17    .   'relative height'   bmse001318   3
      10   .   7.39    .   'relative height'   bmse001318   3
      11   .   13.17   .   'relative height'   bmse001318   3
      12   .   14.95   .   'relative height'   bmse001318   3
      13   .   8.38    .   'relative height'   bmse001318   3
      14   .   9.08    .   'relative height'   bmse001318   3
      15   .   9.41    .   'relative height'   bmse001318   3
      16   .   9.68    .   'relative height'   bmse001318   3
      17   .   15.00   .   'relative height'   bmse001318   3
      18   .   8.73    .   'relative height'   bmse001318   3
      19   .   8.07    .   'relative height'   bmse001318   3
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   121.1706   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      2    .   1   120.9672   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      3    .   1   120.2778   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      4    .   1   116.4358   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      5    .   1   116.3185   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      6    .   1   116.1201   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      7    .   1   116.0631   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      8    .   1   115.0391   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      9    .   1   111.3661   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      10   .   1   111.3092   .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      11   .   1   95.8086    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      12   .   1   94.7813    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      13   .   1   82.3113    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      14   .   1   82.2754    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      15   .   1   77.8739    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      16   .   1   77.8462    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      17   .   1   75.6201    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      18   .   1   71.1987    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
      19   .   1   71.1222    .   .   .   .   .   .   .   .   .   .   .   bmse001318   3
   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                         bmse001318
   _Spectral_peak_list.ID                               4
   _Spectral_peak_list.Name                             .
   _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.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   236.77   ppm   .   .   .   .   .   .   bmse001318   4
   stop_

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

      3   $software_topspin   .   .   bmse001318   4
   stop_

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

      1    .   .   .   bmse001318   4
      2    .   .   .   bmse001318   4
      3    .   .   .   bmse001318   4
      4    .   .   .   bmse001318   4
      5    .   .   .   bmse001318   4
      6    .   .   .   bmse001318   4
      7    .   .   .   bmse001318   4
      8    .   .   .   bmse001318   4
      9    .   .   .   bmse001318   4
      10   .   .   .   bmse001318   4
      11   .   .   .   bmse001318   4
      12   .   .   .   bmse001318   4
      13   .   .   .   bmse001318   4
      14   .   .   .   bmse001318   4
      15   .   .   .   bmse001318   4
      16   .   .   .   bmse001318   4
      17   .   .   .   bmse001318   4
      18   .   .   .   bmse001318   4
      19   .   .   .   bmse001318   4
      20   .   .   .   bmse001318   4
      21   .   .   .   bmse001318   4
      22   .   .   .   bmse001318   4
      23   .   .   .   bmse001318   4
   stop_

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

      1    .   1.82    .   'relative height'   bmse001318   4
      2    .   1.90    .   'relative height'   bmse001318   4
      3    .   2.80    .   'relative height'   bmse001318   4
      4    .   3.08    .   'relative height'   bmse001318   4
      5    .   2.49    .   'relative height'   bmse001318   4
      6    .   2.13    .   'relative height'   bmse001318   4
      7    .   2.60    .   'relative height'   bmse001318   4
      8    .   2.39    .   'relative height'   bmse001318   4
      9    .   3.12    .   'relative height'   bmse001318   4
      10   .   3.44    .   'relative height'   bmse001318   4
      11   .   2.34    .   'relative height'   bmse001318   4
      12   .   2.57    .   'relative height'   bmse001318   4
      13   .   4.15    .   'relative height'   bmse001318   4
      14   .   5.18    .   'relative height'   bmse001318   4
      15   .   2.92    .   'relative height'   bmse001318   4
      16   .   3.09    .   'relative height'   bmse001318   4
      17   .   3.46    .   'relative height'   bmse001318   4
      18   .   3.32    .   'relative height'   bmse001318   4
      19   .   5.02    .   'relative height'   bmse001318   4
      20   .   3.42    .   'relative height'   bmse001318   4
      21   .   2.77    .   'relative height'   bmse001318   4
      22   .   -5.42   .   'relative height'   bmse001318   4
      23   .   15.00   .   'relative height'   bmse001318   4
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   121.1459   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      2    .   1   120.9425   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      3    .   1   120.2560   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      4    .   1   120.2443   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      5    .   1   116.4115   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      6    .   1   116.2931   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      7    .   1   116.0954   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      8    .   1   116.0380   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      9    .   1   115.0172   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      10   .   1   115.0047   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      11   .   1   111.3416   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      12   .   1   111.2839   .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      13   .   1   95.7846    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      14   .   1   94.7569    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      15   .   1   82.2883    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      16   .   1   82.2520    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      17   .   1   77.8512    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      18   .   1   77.8224    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      19   .   1   75.5966    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      20   .   1   71.1751    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      21   .   1   71.0987    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      22   .   1   59.8933    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
      23   .   1   55.3825    .   .   .   .   .   .   .   .   .   .   .   bmse001318   4
   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                         bmse001318
   _Spectral_peak_list.ID                               5
   _Spectral_peak_list.Name                             .
   _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.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    2
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C, F2: 1H'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   165.00   ppm   .   .   .   .   .   .   bmse001318   5
      2   .   .   H   1    'Full H'   .   .   12.99    ppm   .   .   .   .   .   .   bmse001318   5
   stop_

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

      3   $software_topspin   .   .   bmse001318   5
   stop_

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

      1    .   .   .   bmse001318   5
      2    .   .   .   bmse001318   5
      3    .   .   .   bmse001318   5
      4    .   .   .   bmse001318   5
      5    .   .   .   bmse001318   5
      6    .   .   .   bmse001318   5
      7    .   .   .   bmse001318   5
      8    .   .   .   bmse001318   5
      9    .   .   .   bmse001318   5
      10   .   .   .   bmse001318   5
      11   .   .   .   bmse001318   5
      12   .   .   .   bmse001318   5
      13   .   .   .   bmse001318   5
      14   .   .   .   bmse001318   5
      15   .   .   .   bmse001318   5
   stop_

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

      1    .   75977.64    .   'relative height'   bmse001318   5
      2    .   98241.46    .   'relative height'   bmse001318   5
      3    .   128037.84   .   'relative height'   bmse001318   5
      4    .   105466.65   .   'relative height'   bmse001318   5
      5    .   125109.68   .   'relative height'   bmse001318   5
      6    .   147627.99   .   'relative height'   bmse001318   5
      7    .   105371.13   .   'relative height'   bmse001318   5
      8    .   126403.61   .   'relative height'   bmse001318   5
      9    .   123108.06   .   'relative height'   bmse001318   5
      10   .   134785.58   .   'relative height'   bmse001318   5
      11   .   142458.79   .   'relative height'   bmse001318   5
      12   .   117239.64   .   'relative height'   bmse001318   5
      13   .   83238.49    .   'relative height'   bmse001318   5
      14   .   96418.71    .   'relative height'   bmse001318   5
      15   .   382601.98   .   'relative height'   bmse001318   5
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   120.9784   .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      1    .   2   7.0186     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      2    .   1   120.1355   .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      2    .   2   6.8685     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      3    .   1   116.3177   .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      3    .   2   7.0936     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      4    .   1   116.0203   .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      4    .   2   6.9861     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      5    .   1   114.9295   .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      5    .   2   6.8110     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      6    .   1   111.2605   .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      6    .   2   7.0261     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      7    .   1   95.7663    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      7    .   2   5.9256     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      8    .   1   94.7251    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      8    .   2   5.8804     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      9    .   1   82.1304    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      9    .   2   5.0803     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      10   .   1   77.7306    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      10   .   2   4.1799     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      11   .   1   75.5307    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      11   .   2   4.9090     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      12   .   1   71.0877    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      12   .   2   4.6272     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      13   .   1   59.7207    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      13   .   2   3.3507     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      14   .   1   59.7207    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      14   .   2   3.5449     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      15   .   1   55.2485    .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
      15   .   2   3.7816     .   .   .   .   .   .   .   .   .   .   .   bmse001318   5
   stop_
save_

