data_bmse001322


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

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse001322
   _Entry.Title
;
Purpurin
;
   _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/BMSE001322
   _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   bmse001322
   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.   .    .   .   bmse001322
      2   Paulo   Cobra       P.   F.   .   .   bmse001322
      3   John    Markley     J.   L.   .   .   bmse001322
   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   bmse001322
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   bmse001322
      spectral_peak_list         5   bmse001322
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '13C chemical shifts'   14   bmse001322
      '1H chemical shifts'    5    bmse001322
   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   .   bmse001322
   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   bmse001322_nom.svg   SVG   bmse001322_nom.svg   .   .   'molecule image with all atom labels'   bmse001322
      2   bmse001322.svg       SVG   bmse001322.svg       .   .   'molecule image'                        bmse001322
      3   bmse001322.sdf       SDF   bmse001322.sdf       .   .   'molecule structure file'               bmse001322
      4   bmse001322.png       PNG   bmse001322.png       .   .   'molecule image'                        bmse001322
      5   bmse001322.mol       MOL   bmse001322.mol       .   .   'molecule structure file'               bmse001322
   stop_
save_


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

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     bmse001322
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          10.12018/BMSE001322
   _Citation.PubMed_ID                    .
   _Citation.Full_citation                .
   _Citation.Title
;
Purpurin
;
   _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.   .    .   .   bmse001322   1
      2   Paulo   Cobra       P.   F.   .   .   bmse001322   1
      3   John    Markley     J.   L.   .   .   bmse001322   1
   stop_
save_

save_citation_pubmed
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_pubmed
   _Citation.Entry_ID                     bmse001322
   _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.   .   .   bmse001322   2
      2    Tanya        Barrett      T.   .    .   .   bmse001322   2
      3    Dennis       Benson       D.   A.   .   .   bmse001322   2
      4    Stephen      Bryant       S.   H.   .   .   bmse001322   2
      5    Kathi        Canese       K.   .    .   .   bmse001322   2
      6    Vyacheslav   Chetvenin    V.   .    .   .   bmse001322   2
      7    Deanna       Church       D.   M.   .   .   bmse001322   2
      8    Michael      DiCuccio     M.   .    .   .   bmse001322   2
      9    Ron          Edgar        R.   .    .   .   bmse001322   2
      10   Scott        Federhen     S.   .    .   .   bmse001322   2
      11   Lewis        Geer         L.   Y.   .   .   bmse001322   2
      12   Yuri         Kapustin     Y.   .    .   .   bmse001322   2
      13   Oleg         Khovayko     O.   .    .   .   bmse001322   2
      14   David        Landsman     D.   .    .   .   bmse001322   2
      15   David        Lipman       D.   J.   .   .   bmse001322   2
      16   Thomas       Madden       T.   L.   .   .   bmse001322   2
      17   Donna        Maglott      D.   R.   .   .   bmse001322   2
      18   James        Ostell       J.   .    .   .   bmse001322   2
      19   Vadim        Miller       V.   .    .   .   bmse001322   2
      20   Kim          Pruitt       K.   D.   .   .   bmse001322   2
      21   Gregory      Schuler      G.   D.   .   .   bmse001322   2
      22   Edwin        Sequeira     E.   .    .   .   bmse001322   2
      23   Steven       Sherry       S.   T.   .   .   bmse001322   2
      24   Karl         Sirotkin     K.   .    .   .   bmse001322   2
      25   Alexandre    Souvorov     A.   .    .   .   bmse001322   2
      26   Grigory      Starchenko   G.   .    .   .   bmse001322   2
      27   Roman        Tatusov      R.   L.   .   .   bmse001322   2
      28   Tatiana      Tatusova     T.   A.   .   .   bmse001322   2
      29   Lukas        Wagner       L.   .    .   .   bmse001322   2
      30   Eugene       Yaschenko    E.   .    .   .   bmse001322   2
   stop_
save_

save_citation_alatis
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_alatis
   _Citation.Entry_ID                     bmse001322
   _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.   .    .   .   bmse001322   3
      2   William   Westler     W.   M.   .   .   bmse001322   3
      3   John      Markley     J.   L.   .   .   bmse001322   3
      4   Hamid     Eghbalnia   H.   R.   .   .   bmse001322   3
   stop_
save_

save_citation_nmrbot
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_nmrbot
   _Citation.Entry_ID                     bmse001322
   _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   .   bmse001322   4
      2   M.         Jofre      M.   F.   .    .   bmse001322   4
      3   James      Ellinger   J.   J.   .    .   bmse001322   4
      4   William    Westler    W.   M.   .    .   bmse001322   4
      5   John       Markley    J.   L.   .    .   bmse001322   4
   stop_
save_


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

save_assembly_1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly_1
   _Assembly.Entry_ID                          bmse001322
   _Assembly.ID                                1
   _Assembly.Name                              Purpurin
   _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   Purpurin   1   $entity_1   .   .   yes   native   no   no   .   .   .   bmse001322   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   BMET001322   .   C1    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      2    1   1   1   1   BMET001322   .   C2    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      3    1   1   1   1   BMET001322   .   C3    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      4    1   1   1   1   BMET001322   .   C4    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      5    1   1   1   1   BMET001322   .   C5    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      6    1   1   1   1   BMET001322   .   C6    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      7    1   1   1   1   BMET001322   .   C7    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      8    1   1   1   1   BMET001322   .   C8    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      9    1   1   1   1   BMET001322   .   C9    C   .   .   .   .   .   .   .   .   .   bmse001322   1
      10   1   1   1   1   BMET001322   .   C10   C   .   .   .   .   .   .   .   .   .   bmse001322   1
      11   1   1   1   1   BMET001322   .   C11   C   .   .   .   .   .   .   .   .   .   bmse001322   1
      12   1   1   1   1   BMET001322   .   C12   C   .   .   .   .   .   .   .   .   .   bmse001322   1
      13   1   1   1   1   BMET001322   .   C13   C   .   .   .   .   .   .   .   .   .   bmse001322   1
      14   1   1   1   1   BMET001322   .   C14   C   .   .   .   .   .   .   .   .   .   bmse001322   1
      15   1   1   1   1   BMET001322   .   O15   O   .   .   .   .   .   .   .   .   .   bmse001322   1
      16   1   1   1   1   BMET001322   .   O16   O   .   .   .   .   .   .   .   .   .   bmse001322   1
      17   1   1   1   1   BMET001322   .   O17   O   .   .   .   .   .   .   .   .   .   bmse001322   1
      18   1   1   1   1   BMET001322   .   O18   O   .   .   .   .   .   .   .   .   .   bmse001322   1
      19   1   1   1   1   BMET001322   .   O19   O   .   .   .   .   .   .   .   .   .   bmse001322   1
      20   1   1   1   1   BMET001322   .   H20   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      21   1   1   1   1   BMET001322   .   H21   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      22   1   1   1   1   BMET001322   .   H22   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      23   1   1   1   1   BMET001322   .   H23   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      24   1   1   1   1   BMET001322   .   H24   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      25   1   1   1   1   BMET001322   .   H25   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      26   1   1   1   1   BMET001322   .   H26   H   .   .   .   .   .   .   .   .   .   bmse001322   1
      27   1   1   1   1   BMET001322   .   H27   H   .   .   .   .   .   .   .   .   .   bmse001322   1
   stop_
save_


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

save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          bmse001322
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              Purpurin
   _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                BMET001322
   _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                    256.21032
   _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   BMET001322   $chem_comp_1   bmse001322   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       bmse001322
   _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   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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       bmse001322
   _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'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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                          bmse001322
   _Chem_comp.ID                                BMET001322
   _Chem_comp.Provenance                        BMRB
   _Chem_comp.Name                              Purpurin
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         BMET001322
   _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                  27
   _Chem_comp.Number_atoms_nh                   19
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code

;
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
;

   _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                           C14H8O5
   _Chem_comp.Formula_weight                    256.21032
   _Chem_comp.Formula_mono_iso_wt_nat           256.037173356
   _Chem_comp.Formula_mono_iso_wt_13C           270.084141088
   _Chem_comp.Formula_mono_iso_wt_15N           256.037173356
   _Chem_comp.Formula_mono_iso_wt_13C_15N       270.084141088
   _Chem_comp.Image_file_name                   bmse001322.svg
   _Chem_comp.Image_file_format                 SVG
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  bmse001322.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               3626
   _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

      BBNQQADTFFCFGB-UHFFFAOYSA-N           InChI_KEY          OpenBabel   2.3.2       bmse001322   BMET001322

;
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
;
                                            InChI              ALATIS      na          bmse001322   BMET001322
      O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21   SMILES             RDKit       2017.09.3   bmse001322   BMET001322
      O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21   SMILES_CANONICAL   RDKit       2017.09.3   bmse001322   BMET001322
      O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21   SMILES_ISOMERIC    RDKit       2017.09.3   bmse001322   BMET001322
      Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O     SMILES             OpenBabel   2.3.2       bmse001322   BMET001322
      Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O     SMILES_CANONICAL   OpenBabel   2.3.2       bmse001322   BMET001322
   stop_

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

      1,2,4-trihydroxyanthracene-9,10-dione   'IUPAC NAME'   http://cactus.nci.nih.gov/chemical/structure   na   bmse001322   BMET001322
   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   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   1    .   bmse001322   BMET001322
      C2    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   2    .   bmse001322   BMET001322
      C3    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   3    .   bmse001322   BMET001322
      C4    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4    .   bmse001322   BMET001322
      C5    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   5    .   bmse001322   BMET001322
      C6    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   6    .   bmse001322   BMET001322
      C7    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   7    .   bmse001322   BMET001322
      C8    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   8    .   bmse001322   BMET001322
      C9    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   9    .   bmse001322   BMET001322
      C10   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   10   .   bmse001322   BMET001322
      C11   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   11   .   bmse001322   BMET001322
      C12   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   12   .   bmse001322   BMET001322
      C13   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   13   .   bmse001322   BMET001322
      C14   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   14   .   bmse001322   BMET001322
      O15   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   15   .   bmse001322   BMET001322
      O16   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   16   .   bmse001322   BMET001322
      O17   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   17   .   bmse001322   BMET001322
      O18   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   18   .   bmse001322   BMET001322
      O19   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   19   .   bmse001322   BMET001322
      H20   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   20   .   bmse001322   BMET001322
      H21   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   21   .   bmse001322   BMET001322
      H22   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   22   .   bmse001322   BMET001322
      H23   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   23   .   bmse001322   BMET001322
      H24   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   24   .   bmse001322   BMET001322
      H25   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   25   .   bmse001322   BMET001322
      H26   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   26   .   bmse001322   BMET001322
      H27   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   27   .   bmse001322   BMET001322
   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    H20   no    N   1    .   bmse001322   BMET001322
      2    covalent   AROM   C2    C1    yes   N   2    .   bmse001322   BMET001322
      3    covalent   SING   C2    H21   no    N   3    .   bmse001322   BMET001322
      4    covalent   AROM   C3    C1    yes   N   4    .   bmse001322   BMET001322
      5    covalent   SING   C3    H22   no    N   5    .   bmse001322   BMET001322
      6    covalent   AROM   C4    C2    yes   N   6    .   bmse001322   BMET001322
      7    covalent   SING   C4    H23   no    N   7    .   bmse001322   BMET001322
      8    covalent   SING   C5    H24   no    N   8    .   bmse001322   BMET001322
      9    covalent   AROM   C6    C3    yes   N   9    .   bmse001322   BMET001322
      10   covalent   SING   C6    C12   no    N   10   .   bmse001322   BMET001322
      11   covalent   AROM   C7    C4    yes   N   11   .   bmse001322   BMET001322
      12   covalent   AROM   C7    C6    yes   N   12   .   bmse001322   BMET001322
      13   covalent   SING   C7    C13   no    N   13   .   bmse001322   BMET001322
      14   covalent   AROM   C8    C5    yes   N   14   .   bmse001322   BMET001322
      15   covalent   AROM   C9    C5    yes   N   15   .   bmse001322   BMET001322
      16   covalent   AROM   C10   C8    yes   N   16   .   bmse001322   BMET001322
      17   covalent   SING   C10   C12   no    N   17   .   bmse001322   BMET001322
      18   covalent   AROM   C11   C10   yes   N   18   .   bmse001322   BMET001322
      19   covalent   SING   C11   C13   no    N   19   .   bmse001322   BMET001322
      20   covalent   AROM   C11   C14   yes   N   20   .   bmse001322   BMET001322
      21   covalent   AROM   C14   C9    yes   N   21   .   bmse001322   BMET001322
      22   covalent   SING   O15   C8    no    N   22   .   bmse001322   BMET001322
      23   covalent   SING   O15   H25   no    N   23   .   bmse001322   BMET001322
      24   covalent   SING   O16   C9    no    N   24   .   bmse001322   BMET001322
      25   covalent   SING   O16   H26   no    N   25   .   bmse001322   BMET001322
      26   carbonyl   DOUB   O17   C12   no    N   26   .   bmse001322   BMET001322
      27   carbonyl   DOUB   O18   C13   no    N   27   .   bmse001322   BMET001322
      28   covalent   SING   O19   C14   no    N   28   .   bmse001322   BMET001322
      29   covalent   SING   O19   H27   no    N   29   .   bmse001322   BMET001322
   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   'BMRB Ligand Expo'   9TF    'comp id'   .   .   .   'same molecule'   .   bmse001322   BMET001322
      no   PubChem              6683   cid         .   .   .   'same molecule'   .   bmse001322   BMET001322
   stop_
save_


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

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         bmse001322
   _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   Purpurin       'natural abundance'   1   $assembly_1   1   $entity_1   .   solute      5      .   .   mg   .   AvaChem   Purpurin   3626   bmse001322   1
      2   Chloroform-d   .                     1   $assembly_1   1   $entity_1   .   solvent     65.0   .   .   %    .   .         .          .      bmse001322   1
      3   Methanol-d4    .                     1   $assembly_1   1   $entity_1   .   solvent     35.0   .   .   %    .   .         .          .      bmse001322   1
      4   TMS            .                     1   $assembly_1   1   $entity_1   .   reference   0.05   .   .   %    .   .         .          .      bmse001322   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       bmse001322
   _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   bmse001322   1
      temperature   298   0.1   K     bmse001322   1
   stop_
save_


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

save_software_alatis
   _Software.Sf_category    software
   _Software.Sf_framecode   software_alatis
   _Software.Entry_ID       bmse001322
   _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/   bmse001322   1
   stop_

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

      .   'atom nomenclature correction'   bmse001322   1
   stop_

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

      3   $citation_alatis   bmse001322   1
   stop_
save_

save_software_nmrbot
   _Software.Sf_category    software
   _Software.Sf_framecode   software_nmrbot
   _Software.Entry_ID       bmse001322
   _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/   bmse001322   2
   stop_

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

      .   collection   bmse001322   2
   stop_

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

      4   $citation_nmrbot   bmse001322   2
   stop_
save_

save_software_topspin
   _Software.Sf_category    software
   _Software.Sf_framecode   software_topspin
   _Software.Entry_ID       bmse001322
   _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/   bmse001322   3
   stop_

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

      .   collection        bmse001322   3
      .   'data analysis'   bmse001322   3
      .   'peak picking'    bmse001322   3
      .   processing        bmse001322   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         bmse001322
   _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       bmse001322
   _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      2    '2D 1H-1H TOCSY'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      3    '1D 13C'                      yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      4    '1D DEPT90'                   yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      5    '1D DEPT135'                  yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      6    '2D 1H-13C HSQC'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      7    '2D 1H-13C HSQC SW small'     yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      8    '2D 1H-13C HMBC'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      9    '2D 1H-1H COSY'               yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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'                       bmse001322   1
      1    1D_1H.png                       image/png        'Spectral image'             nmr/set01/spectra/1D_1H                       .                             bmse001322   1
      1    1D_1H.xml                       text/xml         'Peak list'                  nmr/set01/transitions/1D_1H                   'TopSpin XML'                 bmse001322   1
      2    2                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-1H TOCSY'              bmse001322   1
      2    2D_1H-1H_TOCSY.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-1H_TOCSY              .                             bmse001322   1
      3    1D_13C.png                      image/png        'Spectral image'             nmr/set01/spectra/1D_13C                      .                             bmse001322   1
      3    1D_13C.xml                      text/xml         'Peak list'                  nmr/set01/transitions/1D_13C                  'TopSpin XML'                 bmse001322   1
      3    3                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D 13C'                      bmse001322   1
      4    1D_DEPT90.png                   image/png        'Spectral image'             nmr/set01/spectra/1D_DEPT90                   .                             bmse001322   1
      4    1D_DEPT90.xml                   text/xml         'Peak list'                  nmr/set01/transitions/1D_DEPT90               'TopSpin XML'                 bmse001322   1
      4    4                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D DEPT90'                   bmse001322   1
      5    1D_DEPT135.png                  image/png        'Spectral image'             nmr/set01/spectra/1D_DEPT135                  .                             bmse001322   1
      5    1D_DEPT135.xml                  text/xml         'Peak list'                  nmr/set01/transitions/1D_DEPT135              'TopSpin XML'                 bmse001322   1
      5    5                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D DEPT135'                  bmse001322   1
      6    2D_1H-13C_HSQC.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HSQC              .                             bmse001322   1
      6    2D_1H-13C_HSQC.xml              text/xml         'Peak list'                  nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin XML'                 bmse001322   1
      6    6                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC'              bmse001322   1
      7    7                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC SW small'     bmse001322   1
      8    2D_1H-13C_HMBC.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HMBC              .                             bmse001322   1
      8    8                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HMBC'              bmse001322   1
      9    2D_1H-1H_COSY.png               image/png        'Spectral image'             nmr/set01/spectra/2D_1H-1H_COSY               .                             bmse001322   1
      9    9                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-1H COSY'               bmse001322   1
      10   10                              text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC-TOCSY-ADIA'   bmse001322   1
      10   2D_1H-13C_HSQC-TOCSY-ADIA.png   image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   .                             bmse001322   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       bmse001322
   _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   .   .   .   .   .   bmse001322   1
      H   1    TMS   'methyl protons'   .   .   .   .   ppm   0.0   internal   direct   1.0   .   .   .   .   .   bmse001322   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                      bmse001322
   _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   .   bmse001322   1
      2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001322   1
      3    '1D 13C'                      1   $sample_1   .   bmse001322   1
      4    '1D DEPT90'                   1   $sample_1   .   bmse001322   1
      5    '1D DEPT135'                  1   $sample_1   .   bmse001322   1
      6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001322   1
      7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001322   1
      8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001322   1
      9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001322   1
      10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001322   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   .   .   bmse001322   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   BMET001322   C1    C   13   133.8376   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      2    2    1   1   1   1   BMET001322   C2    C   13   134.8506   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      3    3    1   1   1   1   BMET001322   C3    C   13   126.9443   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      4    4    1   1   1   1   BMET001322   C4    C   13   127.04     .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      5    5    1   1   1   1   BMET001322   C5    C   13   110.2818   .   .   1   .   .   .   .   .   .   .   .   .   bmse001322   1
      6    6    1   1   1   1   BMET001322   C6    C   13   132.8263   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      7    7    1   1   1   1   BMET001322   C7    C   13   134.205    .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      8    8    1   1   1   1   BMET001322   C8    C   13   154.3601   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      9    9    1   1   1   1   BMET001322   C9    C   13   161.1873   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      10   10   1   1   1   1   BMET001322   C10   C   13   106.6391   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      11   11   1   1   1   1   BMET001322   C11   C   13   112.6003   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      12   12   1   1   1   1   BMET001322   C12   C   13   184.2968   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      13   13   1   1   1   1   BMET001322   C13   C   13   187.19     .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      14   14   1   1   1   1   BMET001322   C14   C   13   147.2183   .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      15   20   1   1   1   1   BMET001322   H20   H   1    7.8741     .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      16   21   1   1   1   1   BMET001322   H21   H   1    7.9119     .   .   4   .   .   .   .   .   .   .   .   .   bmse001322   1
      17   22   1   1   1   1   BMET001322   H22   H   1    8.4067     .   .   1   .   .   .   .   .   .   .   .   .   bmse001322   1
      18   23   1   1   1   1   BMET001322   H23   H   1    8.4067     .   .   1   .   .   .   .   .   .   .   .   .   bmse001322   1
      19   24   1   1   1   1   BMET001322   H24   H   1    6.8876     .   .   1   .   .   .   .   .   .   .   .   .   bmse001322   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   1    bmse001322   1
      1   2    bmse001322   1
      2   3    bmse001322   1
      2   4    bmse001322   1
      3   6    bmse001322   1
      3   7    bmse001322   1
      4   8    bmse001322   1
      4   9    bmse001322   1
      4   14   bmse001322   1
      5   10   bmse001322   1
      5   11   bmse001322   1
      6   12   bmse001322   1
      6   13   bmse001322   1
      7   15   bmse001322   1
      7   16   bmse001322   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                         bmse001322
   _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   .   .   .   .   .   .   bmse001322   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   .   .   bmse001322   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    .   .   .   bmse001322   1
      2    .   .   .   bmse001322   1
      3    .   .   .   bmse001322   1
      4    .   .   .   bmse001322   1
      5    .   .   .   bmse001322   1
      6    .   .   .   bmse001322   1
      7    .   .   .   bmse001322   1
      8    .   .   .   bmse001322   1
      9    .   .   .   bmse001322   1
      10   .   .   .   bmse001322   1
      11   .   .   .   bmse001322   1
      12   .   .   .   bmse001322   1
      13   .   .   .   bmse001322   1
      14   .   .   .   bmse001322   1
      15   .   .   .   bmse001322   1
      16   .   .   .   bmse001322   1
      17   .   .   .   bmse001322   1
      18   .   .   .   bmse001322   1
      19   .   .   .   bmse001322   1
      20   .   .   .   bmse001322   1
      21   .   .   .   bmse001322   1
      22   .   .   .   bmse001322   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    .   0.3878357   .   'relative height'   bmse001322   1
      2    .   0.3785494   .   'relative height'   bmse001322   1
      3    .   0.3978065   .   'relative height'   bmse001322   1
      4    .   0.423261    .   'relative height'   bmse001322   1
      5    .   0.4110845   .   'relative height'   bmse001322   1
      6    .   0.3934952   .   'relative height'   bmse001322   1
      7    .   0.3702986   .   'relative height'   bmse001322   1
      8    .   0.4149646   .   'relative height'   bmse001322   1
      9    .   0.3735155   .   'relative height'   bmse001322   1
      10   .   0.1984192   .   'relative height'   bmse001322   1
      11   .   0.1986794   .   'relative height'   bmse001322   1
      12   .   0.4757321   .   'relative height'   bmse001322   1
      13   .   0.4202312   .   'relative height'   bmse001322   1
      14   .   0.3792721   .   'relative height'   bmse001322   1
      15   .   0.3295216   .   'relative height'   bmse001322   1
      16   .   0.3703364   .   'relative height'   bmse001322   1
      17   .   0.3535312   .   'relative height'   bmse001322   1
      18   .   0.4506782   .   'relative height'   bmse001322   1
      19   .   0.3983407   .   'relative height'   bmse001322   1
      20   .   0.186725    .   'relative height'   bmse001322   1
      21   .   0.1474715   .   'relative height'   bmse001322   1
      22   .   1.065889    .   'relative height'   bmse001322   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   8.420159   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      2    .   1   8.417361   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      3    .   1   8.405129   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      4    .   1   8.404091   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      5    .   1   8.402305   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      6    .   1   8.39389    .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      7    .   1   8.39132    .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      8    .   1   8.378539   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      9    .   1   8.375979   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      10   .   1   7.915202   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      11   .   1   7.91235    .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      12   .   1   7.900353   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      13   .   1   7.897517   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      14   .   1   7.88547    .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      15   .   1   7.882263   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      16   .   1   7.87369    .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      17   .   1   7.870552   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      18   .   1   7.858573   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      19   .   1   7.855735   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      20   .   1   7.843596   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      21   .   1   7.840785   .   .   .   .   .   .   .   .   .   .   .   bmse001322   1
      22   .   1   6.876771   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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                         bmse001322
   _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   .   .   .   .   .   .   bmse001322   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   .   .   bmse001322   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    .   .   .   bmse001322   2
      2    .   .   .   bmse001322   2
      3    .   .   .   bmse001322   2
      4    .   .   .   bmse001322   2
      5    .   .   .   bmse001322   2
      6    .   .   .   bmse001322   2
      7    .   .   .   bmse001322   2
      8    .   .   .   bmse001322   2
      9    .   .   .   bmse001322   2
      10   .   .   .   bmse001322   2
      11   .   .   .   bmse001322   2
      12   .   .   .   bmse001322   2
      13   .   .   .   bmse001322   2
      14   .   .   .   bmse001322   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    .   0.02655834   .   'relative height'   bmse001322   2
      2    .   0.02422712   .   'relative height'   bmse001322   2
      3    .   0.04033093   .   'relative height'   bmse001322   2
      4    .   0.03808761   .   'relative height'   bmse001322   2
      5    .   0.04074879   .   'relative height'   bmse001322   2
      6    .   0.08451687   .   'relative height'   bmse001322   2
      7    .   0.03050353   .   'relative height'   bmse001322   2
      8    .   0.07979452   .   'relative height'   bmse001322   2
      9    .   0.03157267   .   'relative height'   bmse001322   2
      10   .   0.07910378   .   'relative height'   bmse001322   2
      11   .   0.08326737   .   'relative height'   bmse001322   2
      12   .   0.02325687   .   'relative height'   bmse001322   2
      13   .   0.08235201   .   'relative height'   bmse001322   2
      14   .   0.02637566   .   'relative height'   bmse001322   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   187.189987   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      2    .   1   184.296799   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      3    .   1   161.187286   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      4    .   1   154.360062   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      5    .   1   147.218338   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      6    .   1   134.850571   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      7    .   1   134.204987   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      8    .   1   133.837631   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      9    .   1   132.826294   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      10   .   1   127.039955   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      11   .   1   126.944305   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      12   .   1   112.600288   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      13   .   1   110.281822   .   .   .   .   .   .   .   .   .   .   .   bmse001322   2
      14   .   1   106.639076   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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

      13   1   .   .   .   .   5   110.281822   1   .   1   1   1   BMET001322   C5   .   .   .   bmse001322   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                         bmse001322
   _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   .   .   .   .   .   .   bmse001322   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   .   .   bmse001322   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   .   .   .   bmse001322   3
      2   .   .   .   bmse001322   3
      3   .   .   .   bmse001322   3
      4   .   .   .   bmse001322   3
      5   .   .   .   bmse001322   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   .   7.802675   .   'relative height'   bmse001322   3
      2   .   8.204707   .   'relative height'   bmse001322   3
      3   .   7.484959   .   'relative height'   bmse001322   3
      4   .   7.500384   .   'relative height'   bmse001322   3
      5   .   6.975647   .   'relative height'   bmse001322   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   134.895782   .   .   .   .   .   .   .   .   .   .   .   bmse001322   3
      2   .   1   133.88269    .   .   .   .   .   .   .   .   .   .   .   bmse001322   3
      3   .   1   127.084831   .   .   .   .   .   .   .   .   .   .   .   bmse001322   3
      4   .   1   126.989319   .   .   .   .   .   .   .   .   .   .   .   bmse001322   3
      5   .   1   110.327187   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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                         bmse001322
   _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   .   .   .   .   .   .   bmse001322   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   .   .   bmse001322   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   .   .   .   bmse001322   4
      2   .   .   .   bmse001322   4
      3   .   .   .   bmse001322   4
      4   .   .   .   bmse001322   4
      5   .   .   .   bmse001322   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   .   6.444468   .   'relative height'   bmse001322   4
      2   .   6.777836   .   'relative height'   bmse001322   4
      3   .   5.296995   .   'relative height'   bmse001322   4
      4   .   5.697567   .   'relative height'   bmse001322   4
      5   .   6.151726   .   'relative height'   bmse001322   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   134.895401   .   .   .   .   .   .   .   .   .   .   .   bmse001322   4
      2   .   1   133.881897   .   .   .   .   .   .   .   .   .   .   .   bmse001322   4
      3   .   1   127.084175   .   .   .   .   .   .   .   .   .   .   .   bmse001322   4
      4   .   1   126.988274   .   .   .   .   .   .   .   .   .   .   .   bmse001322   4
      5   .   1   110.326653   .   .   .   .   .   .   .   .   .   .   .   bmse001322   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                         bmse001322
   _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   .   .   .   .   .   .   bmse001322   5
      2   .   .   H   1    'Full H'   .   .   12.99    ppm   .   .   .   .   .   .   bmse001322   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   .   .   bmse001322   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   .   .   .   bmse001322   5
      2   .   .   .   bmse001322   5
      3   .   .   .   bmse001322   5
      4   .   .   .   bmse001322   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   .   7067.687255859375    .   'relative height'   bmse001322   5
      2   .   7875.977294921875    .   'relative height'   bmse001322   5
      3   .   12624.627197265625   .   'relative height'   bmse001322   5
      4   .   13762.322509765625   .   'relative height'   bmse001322   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   134.89433341528553   .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      1   .   2   7.911851052376482    .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      2   .   1   133.89189843820884   .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      2   .   2   7.874064181305318    .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      3   .   1   127.10875509332328   .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      3   .   2   8.406679125927432    .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      4   .   1   110.45034066403093   .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
      4   .   2   6.887573324284958    .   .   .   .   .   .   .   .   .   .   .   bmse001322   5
   stop_
save_

