data_bmse001171

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse001171
   _Entry.Title                       
;
1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
;
   _Entry.Type                          'metabolite/natural product'
   _Entry.Version_type                  original
   _Entry.Submission_date               2016-02-16
   _Entry.Accession_date                2016-02-17
   _Entry.Last_release_date             2016-02-17
   _Entry.Original_release_date         2016-02-17
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.92
   _Entry.Original_NMR_STAR_version     3.1.1.92
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE001171

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

     1   Maria         Nesterova   M.   .    .    bmse001171    
     2   Lawrence      Clos        L.   J.   II   bmse001171    
     3   Christopher   Stancic     C.   .    .    bmse001171    
     4   Mark          Anderson    M.   E.   .    bmse001171    
     5   John          Markley     J.   L.   .    bmse001171    

   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   bmse001171    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse001171    
     spectral_peak_list         5   bmse001171    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   21   bmse001171    
     '1H chemical shifts'    32   bmse001171    

   stop_

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

     1   2016-02-17   .            original   BMRB   .                                                                                      bmse001171    
     2   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse001171    
     3   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse001171    

   stop_

save_

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

save_citation_pubchem
   _Citation.Sf_category                 citations
   _Citation.Sf_framecode                citation_pubchem
   _Citation.Entry_ID                    bmse001171
   _Citation.ID                          1
   _Citation.Class                       'reference citation'
   _Citation.DOI                         10.1093/nar/gkl1031
   _Citation.PubMed_ID                   17170002
   _Citation.Title                     
;
Database resources of the National Center for Biotechnology Information
;
   _Citation.Status                      published
   _Citation.Type                        journal
   _Citation.Journal_abbrev              'Nucleic Acids Res.'
   _Citation.Journal_name_full           'Nucleic Acids Research'
   _Citation.Journal_volume              35
   _Citation.Journal_issue               'Database issue'
   _Citation.Journal_ISSN                0305-1048
   _Citation.Page_first                  D1
   _Citation.Page_last                   D2
   _Citation.Year                        2007

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

     1    David        Wheeler      D.   L.   bmse001171   1    
     2    Tanya        Barrett      T.   .    bmse001171   1    
     3    Dennis       Benson       D.   A.   bmse001171   1    
     4    Stephen      Bryant       S.   H.   bmse001171   1    
     5    Kathi        Canese       K.   .    bmse001171   1    
     6    Vyacheslav   Chetvenin    V.   .    bmse001171   1    
     7    Deanna       Church       D.   M.   bmse001171   1    
     8    Michael      DiCuccio     M.   .    bmse001171   1    
     9    Ron          Edgar        R.   .    bmse001171   1    
     10   Scott        Federhen     S.   .    bmse001171   1    
     11   Lewis        Geer         L.   Y.   bmse001171   1    
     13   Yuri         Kapustin     Y.   .    bmse001171   1    
     14   Oleg         Khovayko     O.   .    bmse001171   1    
     15   David        Landsman     D.   .    bmse001171   1    
     16   David        Lipman       D.   J.   bmse001171   1    
     17   Thomas       Madden       T.   L.   bmse001171   1    
     18   Donna        Maglott      D.   R.   bmse001171   1    
     19   James        Ostell       J.   .    bmse001171   1    
     20   Vadim        Miller       V.   .    bmse001171   1    
     21   Kim          Pruitt       K.   D.   bmse001171   1    
     22   Gregory      Schuler      G.   D.   bmse001171   1    
     23   Edwin        Sequeira     E.   .    bmse001171   1    
     24   Steven       Sherry       S.   T.   bmse001171   1    
     25   Karl         Sirotkin     K.   .    bmse001171   1    
     26   Alexandre    Souvorov     A.   .    bmse001171   1    
     27   Grigory      Starchenko   G.   .    bmse001171   1    
     28   Roman        Tatusov      R.   L.   bmse001171   1    
     29   Tatiana      Tatusova     T.   A.   bmse001171   1    
     30   Lukas        Wagner       L.   .    bmse001171   1    
     31   Eugene       Yaschenko    E.   .    bmse001171   1    

   stop_

save_

save_citation_nmrbot
   _Citation.Sf_category                 citations
   _Citation.Sf_framecode                citation_nmrbot
   _Citation.Entry_ID                    bmse001171
   _Citation.ID                          2
   _Citation.Class                       'reference citation'
   _Citation.DOI                         10.1007/s11306-012-0490-9
   _Citation.PubMed_ID                   PMC3651530
   _Citation.Title                     
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
   _Citation.Status                      published
   _Citation.Type                        journal
   _Citation.Journal_abbrev              Metabolomics
   _Citation.Journal_name_full           Metabolomics
   _Citation.Journal_volume              9
   _Citation.Journal_issue               3
   _Citation.Journal_ISSN                1573-3882
   _Citation.Page_first                  558
   _Citation.Page_last                   563
   _Citation.Year                        2013

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

     1   Lawrence   Clos       L.   J.   II   bmse001171   2    
     2   M          Jofre      M.   F.   .    bmse001171   2    
     3   James      Ellinger   J.   J.   .    bmse001171   2    
     4   William    Westler    W.   M.   .    bmse001171   2    
     5   John       Markley    J.   L.   .    bmse001171   2    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category                      assembly
   _Assembly.Sf_framecode                     assembly_1
   _Assembly.Entry_ID                         bmse001171
   _Assembly.ID                               1
   _Assembly.Name                             1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
   _Assembly.Number_of_components             1
   _Assembly.Paramagnetic                     no
   _Assembly.Thiol_state                      'not present'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone   1   $entity_1   yes   native   no   no   bmse001171   1    

   stop_

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

     1    1   1   1   1   BMET001171   O24   O   bmse001171   1    
     2    1   1   1   1   BMET001171   O23   O   bmse001171   1    
     3    1   1   1   1   BMET001171   O22   O   bmse001171   1    
     4    1   1   1   1   BMET001171   C16   C   bmse001171   1    
     5    1   1   1   1   BMET001171   C17   C   bmse001171   1    
     6    1   1   1   1   BMET001171   C18   C   bmse001171   1    
     7    1   1   1   1   BMET001171   C20   C   bmse001171   1    
     8    1   1   1   1   BMET001171   C19   C   bmse001171   1    
     9    1   1   1   1   BMET001171   C14   C   bmse001171   1    
     10   1   1   1   1   BMET001171   C7    C   bmse001171   1    
     11   1   1   1   1   BMET001171   C10   C   bmse001171   1    
     12   1   1   1   1   BMET001171   C21   C   bmse001171   1    
     13   1   1   1   1   BMET001171   C5    C   bmse001171   1    
     14   1   1   1   1   BMET001171   C8    C   bmse001171   1    
     15   1   1   1   1   BMET001171   C4    C   bmse001171   1    
     16   1   1   1   1   BMET001171   C11   C   bmse001171   1    
     17   1   1   1   1   BMET001171   C9    C   bmse001171   1    
     18   1   1   1   1   BMET001171   C12   C   bmse001171   1    
     19   1   1   1   1   BMET001171   C3    C   bmse001171   1    
     20   1   1   1   1   BMET001171   C2    C   bmse001171   1    
     21   1   1   1   1   BMET001171   C6    C   bmse001171   1    
     22   1   1   1   1   BMET001171   C15   C   bmse001171   1    
     23   1   1   1   1   BMET001171   C13   C   bmse001171   1    
     24   1   1   1   1   BMET001171   C1    C   bmse001171   1    
     25   1   1   1   1   BMET001171   H58   H   bmse001171   1    
     26   1   1   1   1   BMET001171   H57   H   bmse001171   1    
     27   1   1   1   1   BMET001171   H54   H   bmse001171   1    
     28   1   1   1   1   BMET001171   H55   H   bmse001171   1    
     29   1   1   1   1   BMET001171   H56   H   bmse001171   1    
     30   1   1   1   1   BMET001171   H52   H   bmse001171   1    
     31   1   1   1   1   BMET001171   H40   H   bmse001171   1    
     32   1   1   1   1   BMET001171   H41   H   bmse001171   1    
     33   1   1   1   1   BMET001171   H46   H   bmse001171   1    
     34   1   1   1   1   BMET001171   H47   H   bmse001171   1    
     35   1   1   1   1   BMET001171   H36   H   bmse001171   1    
     36   1   1   1   1   BMET001171   H37   H   bmse001171   1    
     37   1   1   1   1   BMET001171   H42   H   bmse001171   1    
     38   1   1   1   1   BMET001171   H43   H   bmse001171   1    
     39   1   1   1   1   BMET001171   H34   H   bmse001171   1    
     40   1   1   1   1   BMET001171   H35   H   bmse001171   1    
     41   1   1   1   1   BMET001171   H48   H   bmse001171   1    
     42   1   1   1   1   BMET001171   H49   H   bmse001171   1    
     43   1   1   1   1   BMET001171   H44   H   bmse001171   1    
     44   1   1   1   1   BMET001171   H45   H   bmse001171   1    
     45   1   1   1   1   BMET001171   H50   H   bmse001171   1    
     46   1   1   1   1   BMET001171   H51   H   bmse001171   1    
     47   1   1   1   1   BMET001171   H31   H   bmse001171   1    
     48   1   1   1   1   BMET001171   H33   H   bmse001171   1    
     49   1   1   1   1   BMET001171   H32   H   bmse001171   1    
     50   1   1   1   1   BMET001171   H29   H   bmse001171   1    
     51   1   1   1   1   BMET001171   H30   H   bmse001171   1    
     52   1   1   1   1   BMET001171   H28   H   bmse001171   1    
     53   1   1   1   1   BMET001171   H38   H   bmse001171   1    
     54   1   1   1   1   BMET001171   H39   H   bmse001171   1    
     55   1   1   1   1   BMET001171   H53   H   bmse001171   1    
     56   1   1   1   1   BMET001171   H25   H   bmse001171   1    
     57   1   1   1   1   BMET001171   H26   H   bmse001171   1    
     58   1   1   1   1   BMET001171   H27   H   bmse001171   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse001171
   _Entity.ID                               1
   _Entity.Name                             1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Nonpolymer_comp_ID               BMET001171
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Formula_weight                   334.49286

   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   BMET001171   $chem_comp_1   bmse001171   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      bmse001171
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $entity_1   na   'multiple natural sources'   yes   na   na   na   na   na   bmse001171   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      bmse001171
   _Entity_experimental_src_list.ID            1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

     1   1   $entity_1   'chemical synthesis'   bmse001171   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                         bmse001171
   _Chem_comp.ID                               BMET001171
   _Chem_comp.Provenance                       BMRB
   _Chem_comp.Name                             1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        BMET001171
   _Chem_comp.Initial_date                     2016-02-16
   _Chem_comp.Number_atoms_all                 58
   _Chem_comp.Number_atoms_nh                  24
   _Chem_comp.InChI_code                       InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1
   _Chem_comp.Formal_charge                    0
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         no
   _Chem_comp.Formula                          C21H34O3
   _Chem_comp.Formula_weight                   334.49286
   _Chem_comp.Formula_mono_iso_wt_nat          334.250794948001
   _Chem_comp.Formula_mono_iso_wt_13C          355.321246546001
   _Chem_comp.Formula_mono_iso_wt_15N          334.250794948001
   _Chem_comp.Formula_mono_iso_wt_13C_15N      355.321246546001
   _Chem_comp.Image_file_name                  bmse001171.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse001171.mol
   _Chem_comp.Struct_file_format               mol

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

     3-alpha,17-alpha-Dihydroxy-5-beta-pregnan-20-one   name   bmse001171   BMET001171    

   stop_

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

     CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O                                                                                                                       SMILES_CANONICAL   PUBCHEM_OPENEYE   na          bmse001171   BMET001171    
     CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O                                                                                                                       SMILES_ISOMERIC    PUBCHEM_OPENEYE   na          bmse001171   BMET001171    
     CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C                                                                                                                         SMILES_CANONICAL   RDKit             2015.09.2   bmse001171   BMET001171    
     CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C                                                                                                                         SMILES_ISOMERIC    RDKit             2015.09.2   bmse001171   BMET001171    
     InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3                                          INCHI              OpenBabel         2.3.2       bmse001171   BMET001171    
     InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3                                          INCHI              PUBCHEM_IUPAC     na          bmse001171   BMET001171    
     InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3                                          INCHI              RDKit             2015.09.2   bmse001171   BMET001171    
     LKQDFQLSEHWIRK-UHFFFAOYSA-N                                                                                                                                       INCHI_KEY          OpenBabel         2.3.2       bmse001171   BMET001171    
     LKQDFQLSEHWIRK-UHFFFAOYSA-N                                                                                                                                       INCHI_KEY          PUBCHEM_IUPAC     na          bmse001171   BMET001171    
     LKQDFQLSEHWIRK-UHFFFAOYSA-N                                                                                                                                       INCHI_KEY          RDKit             2015.09.2   bmse001171   BMET001171    
     OC1(C(=O)C)C2(C)C(C3C(C4(C)C(CC3)CC(O)CC4)CC2)CC1                                                                                                                 SMILES             RDKit             2015.09.2   bmse001171   BMET001171    
     OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C                                                                                                                       SMILES             OpenBabel         2.3.2       bmse001171   BMET001171    
     OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C                                                                                                                       SMILES_CANONICAL   OpenBabel         2.3.2       bmse001171   BMET001171    
     InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1   INCHI              ALATIS            1.0         bmse001171   BMET001171    

   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-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone       PUBCHEM_IUPAC_CAS_NAME           na                   na   bmse001171   BMET001171    
     1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone       PUBCHEM_IUPAC_NAME               na                   na   bmse001171   BMET001171    
     1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone       PUBCHEM_IUPAC_OPENEYE_NAME       na                   na   bmse001171   BMET001171    
     1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone       PUBCHEM_IUPAC_TRADITIONAL_NAME   na                   na   bmse001171   BMET001171    
     1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone       'SYSTEMATIC NAME'                cactus.nci.nih.gov   na   bmse001171   BMET001171    
     1-[10,13-dimethyl-3,17-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone   PUBCHEM_IUPAC_SYSTEMATIC_NAME    na                   na   bmse001171   BMET001171    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     O24   O   N   0   no   8.5677    1.8625    1    bmse001171   BMET001171    
     O23   O   N   0   no   2.5357    -2.4462   2    bmse001171   BMET001171    
     O22   O   N   0   no   9.5823    2.492     3    bmse001171   BMET001171    
     C16   C   N   0   no   7.0628    -0.8938   4    bmse001171   BMET001171    
     C17   C   N   0   no   6.1968    -0.3938   5    bmse001171   BMET001171    
     C18   C   N   0   no   7.9288    -0.3938   6    bmse001171   BMET001171    
     C20   C   N   0   no   7.9288    0.6062    7    bmse001171   BMET001171    
     C19   C   N   0   no   5.2868    -0.9007   8    bmse001171   BMET001171    
     C14   C   N   0   no   5.2787    -1.9423   9    bmse001171   BMET001171    
     C7    C   N   0   no   6.1968    0.6062    10   bmse001171   BMET001171    
     C10   C   N   0   no   7.0628    1.1062    11   bmse001171   BMET001171    
     C21   C   N   0   no   8.875     0.9109    12   bmse001171   BMET001171    
     C5    C   N   0   no   7.0789    -1.9353   13   bmse001171   BMET001171    
     C8    C   N   0   no   8.875     -0.6986   14   bmse001171   BMET001171    
     C4    C   N   0   no   6.1808    -2.4631   15   bmse001171   BMET001171    
     C11   C   N   0   no   9.4586    0.1062    16   bmse001171   BMET001171    
     C9    C   N   0   no   4.3599    -0.3366   17   bmse001171   BMET001171    
     C12   C   N   0   no   4.3433    -2.492    18   bmse001171   BMET001171    
     C3    C   N   0   no   7.9288    1.6062    19   bmse001171   BMET001171    
     C2    C   N   0   no   5.2945    0.0993    20   bmse001171   BMET001171    
     C6    C   N   0   no   3.412     -0.8645   21   bmse001171   BMET001171    
     C15   C   N   0   no   3.4037    -1.9495   22   bmse001171   BMET001171    
     C13   C   N   0   no   9.6851    1.4973    23   bmse001171   BMET001171    
     C1    C   N   0   no   10.5979   1.089     24   bmse001171   BMET001171    
     H58   H   N   0   no   7.8022    -1.3131   25   bmse001171   BMET001171    
     H57   H   N   0   no   6.9329    0.0312    26   bmse001171   BMET001171    
     H54   H   N   0   no   8.0188    -1.239    27   bmse001171   BMET001171    
     H55   H   N   0   no   5.282     -2.7923   28   bmse001171   BMET001171    
     H56   H   N   0   no   5.9847    1.1888    29   bmse001171   BMET001171    
     H52   H   N   0   no   5.5862    0.4985    30   bmse001171   BMET001171    
     H40   H   N   0   no   7.4613    1.5811    31   bmse001171   BMET001171    
     H41   H   N   0   no   6.6643    1.5811    32   bmse001171   BMET001171    
     H46   H   N   0   no   7.2969    -2.5157   33   bmse001171   BMET001171    
     H47   H   N   0   no   7.688     -1.8198   34   bmse001171   BMET001171    
     H36   H   N   0   no   8.624     -1.2655   35   bmse001171   BMET001171    
     H37   H   N   0   no   9.4124    -1.0078   36   bmse001171   BMET001171    
     H42   H   N   0   no   5.7835    -2.939    37   bmse001171   BMET001171    
     H43   H   N   0   no   6.5818    -2.936    38   bmse001171   BMET001171    
     H34   H   N   0   no   9.9195    -0.3086   39   bmse001171   BMET001171    
     H35   H   N   0   no   9.9195    0.5209    40   bmse001171   BMET001171    
     H48   H   N   0   no   4.7681    0.1301    41   bmse001171   BMET001171    
     H49   H   N   0   no   3.97      0.1455    42   bmse001171   BMET001171    
     H44   H   N   0   no   3.946     -2.968    43   bmse001171   BMET001171    
     H45   H   N   0   no   4.7443    -2.9649   44   bmse001171   BMET001171    
     H50   H   N   0   no   8.5488    1.6062    45   bmse001171   BMET001171    
     H51   H   N   0   no   7.9288    2.2262    46   bmse001171   BMET001171    
     H31   H   N   0   no   7.3088    1.6062    47   bmse001171   BMET001171    
     H33   H   N   0   no   5.9145    0.0945    48   bmse001171   BMET001171    
     H32   H   N   0   no   5.2993    0.7193    49   bmse001171   BMET001171    
     H29   H   N   0   no   4.6745    0.1041    50   bmse001171   BMET001171    
     H30   H   N   0   no   3.2075    -0.2792   51   bmse001171   BMET001171    
     H28   H   N   0   no   2.8004    -0.9659   52   bmse001171   BMET001171    
     H38   H   N   0   no   3.402     -2.7995   53   bmse001171   BMET001171    
     H39   H   N   0   no   8.9833    2.3225    54   bmse001171   BMET001171    
     H53   H   N   0   no   10.3448   0.523     55   bmse001171   BMET001171    
     H25   H   N   0   no   11.1639   0.8358    56   bmse001171   BMET001171    
     H26   H   N   0   no   10.8511   1.6549    57   bmse001171   BMET001171    
     H27   H   N   0   no   2.0       -2.1341   58   bmse001171   BMET001171    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   O24   C21   no   N   1    bmse001171   BMET001171    
     2    covalent   SING   O24   H39   no   N   2    bmse001171   BMET001171    
     3    covalent   SING   O23   C15   no   N   3    bmse001171   BMET001171    
     4    covalent   SING   O23   H27   no   N   4    bmse001171   BMET001171    
     5    carbonyl   DOUB   O22   C13   no   N   5    bmse001171   BMET001171    
     6    covalent   SING   C16   C17   no   N   6    bmse001171   BMET001171    
     7    covalent   SING   C16   C18   no   N   7    bmse001171   BMET001171    
     8    covalent   SING   C16   C5    no   N   8    bmse001171   BMET001171    
     9    covalent   SING   C16   H58   no   N   9    bmse001171   BMET001171    
     10   covalent   SING   C17   C19   no   N   10   bmse001171   BMET001171    
     11   covalent   SING   C17   C7    no   N   11   bmse001171   BMET001171    
     12   covalent   SING   C17   H57   no   N   12   bmse001171   BMET001171    
     13   covalent   SING   C18   C20   no   N   13   bmse001171   BMET001171    
     14   covalent   SING   C18   C8    no   N   14   bmse001171   BMET001171    
     15   covalent   SING   C18   H54   no   N   15   bmse001171   BMET001171    
     16   covalent   SING   C20   C10   no   N   16   bmse001171   BMET001171    
     17   covalent   SING   C20   C21   no   N   17   bmse001171   BMET001171    
     18   covalent   SING   C20   C3    no   N   18   bmse001171   BMET001171    
     19   covalent   SING   C19   C14   no   N   19   bmse001171   BMET001171    
     20   covalent   SING   C19   C9    no   N   20   bmse001171   BMET001171    
     21   covalent   SING   C19   C2    no   N   21   bmse001171   BMET001171    
     22   covalent   SING   C14   C4    no   N   22   bmse001171   BMET001171    
     23   covalent   SING   C14   C12   no   N   23   bmse001171   BMET001171    
     24   covalent   SING   C14   H55   no   N   24   bmse001171   BMET001171    
     25   covalent   SING   C7    C10   no   N   25   bmse001171   BMET001171    
     26   covalent   SING   C7    H56   no   N   26   bmse001171   BMET001171    
     27   covalent   SING   C7    H52   no   N   27   bmse001171   BMET001171    
     28   covalent   SING   C10   H40   no   N   28   bmse001171   BMET001171    
     29   covalent   SING   C10   H41   no   N   29   bmse001171   BMET001171    
     30   covalent   SING   C21   C11   no   N   30   bmse001171   BMET001171    
     31   covalent   SING   C21   C13   no   N   31   bmse001171   BMET001171    
     32   covalent   SING   C5    C4    no   N   32   bmse001171   BMET001171    
     33   covalent   SING   C5    H46   no   N   33   bmse001171   BMET001171    
     34   covalent   SING   C5    H47   no   N   34   bmse001171   BMET001171    
     35   covalent   SING   C8    C11   no   N   35   bmse001171   BMET001171    
     36   covalent   SING   C8    H36   no   N   36   bmse001171   BMET001171    
     37   covalent   SING   C8    H37   no   N   37   bmse001171   BMET001171    
     38   covalent   SING   C4    H42   no   N   38   bmse001171   BMET001171    
     39   covalent   SING   C4    H43   no   N   39   bmse001171   BMET001171    
     40   covalent   SING   C11   H34   no   N   40   bmse001171   BMET001171    
     41   covalent   SING   C11   H35   no   N   41   bmse001171   BMET001171    
     42   covalent   SING   C9    C6    no   N   42   bmse001171   BMET001171    
     43   covalent   SING   C9    H48   no   N   43   bmse001171   BMET001171    
     44   covalent   SING   C9    H49   no   N   44   bmse001171   BMET001171    
     45   covalent   SING   C12   C15   no   N   45   bmse001171   BMET001171    
     46   covalent   SING   C12   H44   no   N   46   bmse001171   BMET001171    
     47   covalent   SING   C12   H45   no   N   47   bmse001171   BMET001171    
     48   covalent   SING   C3    H50   no   N   48   bmse001171   BMET001171    
     49   covalent   SING   C3    H51   no   N   49   bmse001171   BMET001171    
     50   covalent   SING   C3    H31   no   N   50   bmse001171   BMET001171    
     51   covalent   SING   C2    H33   no   N   51   bmse001171   BMET001171    
     52   covalent   SING   C2    H32   no   N   52   bmse001171   BMET001171    
     53   covalent   SING   C2    H29   no   N   53   bmse001171   BMET001171    
     54   covalent   SING   C6    C15   no   N   54   bmse001171   BMET001171    
     55   covalent   SING   C6    H30   no   N   55   bmse001171   BMET001171    
     56   covalent   SING   C6    H28   no   N   56   bmse001171   BMET001171    
     57   covalent   SING   C15   H38   no   N   57   bmse001171   BMET001171    
     58   covalent   SING   C13   C1    no   N   58   bmse001171   BMET001171    
     59   covalent   SING   C1    H53   no   N   59   bmse001171   BMET001171    
     60   covalent   SING   C1    H25   no   N   60   bmse001171   BMET001171    
     61   covalent   SING   C1    H26   no   N   61   bmse001171   BMET001171    

   stop_

   loop_
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     yes   MMCD      cq_16279   .     bmse001171   BMET001171    
     yes   PubChem   536976     cid   bmse001171   BMET001171    

   stop_

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

     1   $citation_pubchem   bmse001171   BMET001171    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category                     sample
   _Sample.Sf_framecode                    sample_1
   _Sample.Entry_ID                        bmse001171
   _Sample.ID                              1
   _Sample.Type                            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone   'natural abundance'   1   $assembly_1   1   $entity_1   solute      100     mM   Sigma-Aldrich   3-alpha,17-alpha-Dihydroxy-5-beta-pregnan-20-one   P7379   bmse001171   1    
     2   Chloroform-d                                                                                                              .                     .   .             .   .           solvent     100.0   %    .               .                                                  .       bmse001171   1    
     3   TMS                                                                                                                       .                     .   .             .   .           reference   0.05    %    .               .                                                  .       bmse001171   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      bmse001171
   _Sample_condition_list.ID            1

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

     pressure      1     .     atm   bmse001171   1    
     temperature   298   0.1   K     bmse001171   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse001171
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

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

     'Bruker Biospin'   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html   bmse001171   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection        bmse001171   1    
     'data analysis'   bmse001171   1    
     'peak picking'    bmse001171   1    
     processing        bmse001171   1    

   stop_

save_

save_software_nmrbot
   _Software.Sf_category   software
   _Software.Sf_framecode  software_nmrbot
   _Software.Entry_ID      bmse001171
   _Software.ID            2
   _Software.Name          NMRbot
   _Software.Version       20140226

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

     NMRFAM   http://www.nmrfam.wisc.edu/software/nmrbot/   bmse001171   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection   bmse001171   2    

   stop_

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

     2   $citation_nmrbot   bmse001171   2    

   stop_

save_

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

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

save_kerry
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    kerry
   _NMR_spectrometer.Entry_ID        bmse001171
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Details         'equipped with SampleJet automated sample changer'
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           'Avance III'
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse001171
   _Experiment_list.ID            1

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

     1    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     2    '2D 1H-1H TOCSY'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     6    '2D 1H-13C HSQC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     7    '2D 1H-13C HSQC SW small'     yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     8    '2D 1H-13C HMBC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     9    '2D 1H-1H COSY'               yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001171   1    

   stop_

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

     1    1D_1H                             text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     1    1D_1H.xml                         text/xml         nmr/set01/transitions/1D_1H                   'TopSpin peak list'          bmse001171   1    
     1    1D_1H_0.png                       image/png        nmr/set01/spectra/1D_1H                       'Spectral image'             bmse001171   1    
     2    2D_1H-1H_TOCSY                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     2    2D_1H-1H_TOCSY_0.png              image/png        nmr/set01/spectra/2D_1H-1H_TOCSY              'Spectral image'             bmse001171   1    
     3    1D_13C                            text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     3    1D_13C.xml                        text/xml         nmr/set01/transitions/1D_13C                  'TopSpin peak list'          bmse001171   1    
     3    1D_13C_0.png                      image/png        nmr/set01/spectra/1D_13C                      'Spectral image'             bmse001171   1    
     4    1D_DEPT90                         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     4    1D_DEPT90.xml                     text/xml         nmr/set01/transitions/1D_DEPT90               'TopSpin peak list'          bmse001171   1    
     4    1D_DEPT90_0.png                   image/png        nmr/set01/spectra/1D_DEPT90                   'Spectral image'             bmse001171   1    
     5    1D_DEPT135                        text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     5    1D_DEPT135.xml                    text/xml         nmr/set01/transitions/1D_DEPT135              'TopSpin peak list'          bmse001171   1    
     5    1D_DEPT135_0.png                  image/png        nmr/set01/spectra/1D_DEPT135                  'Spectral image'             bmse001171   1    
     6    2D_1H-13C_HSQC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     6    2D_1H-13C_HSQC.xml                text/xml         nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin peak list'          bmse001171   1    
     6    2D_1H-13C_HSQC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HSQC              'Spectral image'             bmse001171   1    
     7    2D_1H-13C_HSQC_SW_small           text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     8    2D_1H-13C_HMBC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     8    2D_1H-13C_HMBC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HMBC              'Spectral image'             bmse001171   1    
     9    2D_1H-1H_COSY                     text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     9    2D_1H-1H_COSY_0.png               image/png        nmr/set01/spectra/2D_1H-1H_COSY               'Spectral image'             bmse001171   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001171   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA_0.png   image/png        nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   'Spectral image'             bmse001171   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      bmse001171
   _Chem_shift_reference.ID            1

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     C   13   TMS   'methyl carbons'   ppm   0.0   internal   direct   1.0   bmse001171   1    
     H   1    TMS   'methyl protons'   ppm   0.0   internal   direct   1.0   bmse001171   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                     bmse001171
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_ref_set01

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

     1    '1D 1H'                       1   $sample_1   bmse001171   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   bmse001171   1    
     3    '1D 13C'                      1   $sample_1   bmse001171   1    
     4    '1D DEPT90'                   1   $sample_1   bmse001171   1    
     5    '1D DEPT135'                  1   $sample_1   bmse001171   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   bmse001171   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   bmse001171   1    
     9    '2D 1H-1H COSY'               1   $sample_1   bmse001171   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   bmse001171   1    

   stop_

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

     1   $software_topspin   bmse001171   1    

   stop_

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

     1    4    1   1   1   BMET001171   C16   C   13   35.7127    4   bmse001171   1    
     2    5    1   1   1   BMET001171   C17   C   13   40.0805    4   bmse001171   1    
     3    6    1   1   1   BMET001171   C18   C   13   41.879     4   bmse001171   1    
     4    7    1   1   1   BMET001171   C20   C   13   48.5399    1   bmse001171   1    
     5    8    1   1   1   BMET001171   C19   C   13   34.5912    1   bmse001171   1    
     6    9    1   1   1   BMET001171   C14   C   13   50.5006    4   bmse001171   1    
     7    10   1   1   1   BMET001171   C7    C   13   20.143     4   bmse001171   1    
     8    11   1   1   1   BMET001171   C10   C   13   23.7914    4   bmse001171   1    
     9    12   1   1   1   BMET001171   C21   C   13   90.1213    1   bmse001171   1    
     10   13   1   1   1   BMET001171   C5    C   13   26.5148    4   bmse001171   1    
     11   14   1   1   1   BMET001171   C8    C   13   27.1314    4   bmse001171   1    
     12   15   1   1   1   BMET001171   C4    C   13   30.4201    4   bmse001171   1    
     13   16   1   1   1   BMET001171   C11   C   13   30.4714    4   bmse001171   1    
     14   17   1   1   1   BMET001171   C9    C   13   33.4004    4   bmse001171   1    
     15   18   1   1   1   BMET001171   C12   C   13   35.353     4   bmse001171   1    
     16   19   1   1   1   BMET001171   C3    C   13   15.4156    1   bmse001171   1    
     17   20   1   1   1   BMET001171   C2    C   13   23.3289    1   bmse001171   1    
     18   21   1   1   1   BMET001171   C6    C   13   36.3807    4   bmse001171   1    
     19   22   1   1   1   BMET001171   C15   C   13   71.6595    1   bmse001171   1    
     20   23   1   1   1   BMET001171   C13   C   13   211.9793   1   bmse001171   1    
     21   24   1   1   1   BMET001171   C1    C   13   27.8508    1   bmse001171   1    
     22   25   1   1   1   BMET001171   H58   H   1    1.4045     4   bmse001171   1    
     23   26   1   1   1   BMET001171   H57   H   1    1.4548     4   bmse001171   1    
     24   27   1   1   1   BMET001171   H54   H   1    1.464      4   bmse001171   1    
     25   28   1   1   1   BMET001171   H55   H   1    1.7568     4   bmse001171   1    
     26   29   1   1   1   BMET001171   H56   H   1    0.9973     4   bmse001171   1    
     27   30   1   1   1   BMET001171   H52   H   1    1.1895     4   bmse001171   1    
     28   31   1   1   1   BMET001171   H40   H   1    1.2078     4   bmse001171   1    
     29   32   1   1   1   BMET001171   H41   H   1    1.2718     4   bmse001171   1    
     30   33   1   1   1   BMET001171   H46   H   1    1.2947     4   bmse001171   1    
     31   34   1   1   1   BMET001171   H47   H   1    1.2993     4   bmse001171   1    
     32   35   1   1   1   BMET001171   H36   H   1    1.3679     4   bmse001171   1    
     33   36   1   1   1   BMET001171   H37   H   1    1.4548     4   bmse001171   1    
     34   37   1   1   1   BMET001171   H42   H   1    1.5097     4   bmse001171   1    
     35   38   1   1   1   BMET001171   H43   H   1    1.528      4   bmse001171   1    
     36   39   1   1   1   BMET001171   H34   H   1    1.5738     4   bmse001171   1    
     37   40   1   1   1   BMET001171   H35   H   1    1.6882     4   bmse001171   1    
     38   41   1   1   1   BMET001171   H48   H   1    1.7476     4   bmse001171   1    
     39   42   1   1   1   BMET001171   H49   H   1    1.7888     4   bmse001171   1    
     40   43   1   1   1   BMET001171   H44   H   1    1.7934     4   bmse001171   1    
     41   44   1   1   1   BMET001171   H45   H   1    1.8666     4   bmse001171   1    
     42   45   1   1   1   BMET001171   H50   H   1    0.6954     1   bmse001171   1    
     43   46   1   1   1   BMET001171   H51   H   1    0.6954     1   bmse001171   1    
     44   47   1   1   1   BMET001171   H31   H   1    0.6954     1   bmse001171   1    
     45   48   1   1   1   BMET001171   H33   H   1    0.9196     1   bmse001171   1    
     46   49   1   1   1   BMET001171   H32   H   1    0.9196     1   bmse001171   1    
     47   50   1   1   1   BMET001171   H29   H   1    0.9196     1   bmse001171   1    
     48   51   1   1   1   BMET001171   H30   H   1    2.6489     4   bmse001171   1    
     49   52   1   1   1   BMET001171   H28   H   1    0.9973     4   bmse001171   1    
     50   53   1   1   1   BMET001171   H38   H   1    3.6244     1   bmse001171   1    
     51   55   1   1   1   BMET001171   H53   H   1    2.2646     1   bmse001171   1    
     52   56   1   1   1   BMET001171   H25   H   1    2.2646     1   bmse001171   1    
     53   57   1   1   1   BMET001171   H26   H   1    2.2646     1   bmse001171   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    bmse001171   1    
     1   2    bmse001171   1    
     1   3    bmse001171   1    
     1   6    bmse001171   1    
     2   7    bmse001171   1    
     2   8    bmse001171   1    
     2   10   bmse001171   1    
     2   11   bmse001171   1    
     2   12   bmse001171   1    
     2   13   bmse001171   1    
     2   14   bmse001171   1    
     2   15   bmse001171   1    
     2   18   bmse001171   1    
     3   22   bmse001171   1    
     3   23   bmse001171   1    
     3   24   bmse001171   1    
     3   25   bmse001171   1    
     4   26   bmse001171   1    
     4   27   bmse001171   1    
     4   28   bmse001171   1    
     4   29   bmse001171   1    
     4   30   bmse001171   1    
     4   31   bmse001171   1    
     4   32   bmse001171   1    
     4   33   bmse001171   1    
     4   34   bmse001171   1    
     4   35   bmse001171   1    
     4   36   bmse001171   1    
     4   37   bmse001171   1    
     4   38   bmse001171   1    
     4   39   bmse001171   1    
     4   40   bmse001171   1    
     4   41   bmse001171   1    
     4   48   bmse001171   1    
     4   49   bmse001171   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                       bmse001171
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 1H'

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

     1   H   1   'Full H'   16.03   ppm   bmse001171   1    

   stop_

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

     1   $software_topspin   bmse001171   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1     bmse001171   1    
     2     bmse001171   1    
     3     bmse001171   1    
     4     bmse001171   1    
     5     bmse001171   1    
     6     bmse001171   1    
     7     bmse001171   1    
     8     bmse001171   1    
     9     bmse001171   1    
     10    bmse001171   1    
     11    bmse001171   1    
     12    bmse001171   1    
     13    bmse001171   1    
     14    bmse001171   1    
     15    bmse001171   1    
     16    bmse001171   1    
     17    bmse001171   1    
     18    bmse001171   1    
     19    bmse001171   1    
     20    bmse001171   1    
     21    bmse001171   1    
     22    bmse001171   1    
     23    bmse001171   1    
     24    bmse001171   1    
     25    bmse001171   1    
     26    bmse001171   1    
     27    bmse001171   1    
     28    bmse001171   1    
     29    bmse001171   1    
     30    bmse001171   1    
     31    bmse001171   1    
     32    bmse001171   1    
     33    bmse001171   1    
     34    bmse001171   1    
     35    bmse001171   1    
     36    bmse001171   1    
     37    bmse001171   1    
     38    bmse001171   1    
     39    bmse001171   1    
     40    bmse001171   1    
     41    bmse001171   1    
     42    bmse001171   1    
     43    bmse001171   1    
     44    bmse001171   1    
     45    bmse001171   1    
     46    bmse001171   1    
     47    bmse001171   1    
     48    bmse001171   1    
     49    bmse001171   1    
     50    bmse001171   1    
     51    bmse001171   1    
     52    bmse001171   1    
     53    bmse001171   1    
     54    bmse001171   1    
     55    bmse001171   1    
     56    bmse001171   1    
     57    bmse001171   1    
     58    bmse001171   1    
     59    bmse001171   1    
     60    bmse001171   1    
     61    bmse001171   1    
     62    bmse001171   1    
     63    bmse001171   1    
     64    bmse001171   1    
     65    bmse001171   1    
     66    bmse001171   1    
     67    bmse001171   1    
     68    bmse001171   1    
     69    bmse001171   1    
     70    bmse001171   1    
     71    bmse001171   1    
     72    bmse001171   1    
     73    bmse001171   1    
     74    bmse001171   1    
     75    bmse001171   1    
     76    bmse001171   1    
     77    bmse001171   1    
     78    bmse001171   1    
     79    bmse001171   1    
     80    bmse001171   1    
     81    bmse001171   1    
     82    bmse001171   1    
     83    bmse001171   1    
     84    bmse001171   1    
     85    bmse001171   1    
     86    bmse001171   1    
     87    bmse001171   1    
     88    bmse001171   1    
     89    bmse001171   1    
     90    bmse001171   1    
     91    bmse001171   1    
     92    bmse001171   1    
     93    bmse001171   1    
     94    bmse001171   1    
     95    bmse001171   1    
     96    bmse001171   1    
     97    bmse001171   1    
     98    bmse001171   1    
     99    bmse001171   1    
     100   bmse001171   1    
     101   bmse001171   1    
     102   bmse001171   1    
     103   bmse001171   1    
     104   bmse001171   1    
     105   bmse001171   1    
     106   bmse001171   1    
     107   bmse001171   1    
     108   bmse001171   1    
     109   bmse001171   1    
     110   bmse001171   1    
     111   bmse001171   1    
     112   bmse001171   1    
     113   bmse001171   1    
     114   bmse001171   1    
     115   bmse001171   1    
     116   bmse001171   1    
     117   bmse001171   1    
     118   bmse001171   1    

   stop_

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

     1     0.28    'relative height'   bmse001171   1    
     2     0.42    'relative height'   bmse001171   1    
     3     0.29    'relative height'   bmse001171   1    
     4     0.23    'relative height'   bmse001171   1    
     5     2.08    'relative height'   bmse001171   1    
     6     0.32    'relative height'   bmse001171   1    
     7     0.34    'relative height'   bmse001171   1    
     8     0.37    'relative height'   bmse001171   1    
     9     0.58    'relative height'   bmse001171   1    
     10    0.39    'relative height'   bmse001171   1    
     11    0.36    'relative height'   bmse001171   1    
     12    0.34    'relative height'   bmse001171   1    
     13    0.38    'relative height'   bmse001171   1    
     14    0.47    'relative height'   bmse001171   1    
     15    15.00   'relative height'   bmse001171   1    
     16    0.50    'relative height'   bmse001171   1    
     17    0.41    'relative height'   bmse001171   1    
     18    0.35    'relative height'   bmse001171   1    
     19    0.29    'relative height'   bmse001171   1    
     20    0.25    'relative height'   bmse001171   1    
     21    0.24    'relative height'   bmse001171   1    
     22    0.22    'relative height'   bmse001171   1    
     23    0.27    'relative height'   bmse001171   1    
     24    0.31    'relative height'   bmse001171   1    
     25    0.54    'relative height'   bmse001171   1    
     26    0.35    'relative height'   bmse001171   1    
     27    0.22    'relative height'   bmse001171   1    
     28    0.35    'relative height'   bmse001171   1    
     29    0.34    'relative height'   bmse001171   1    
     30    0.51    'relative height'   bmse001171   1    
     31    0.84    'relative height'   bmse001171   1    
     32    0.52    'relative height'   bmse001171   1    
     33    0.54    'relative height'   bmse001171   1    
     34    0.97    'relative height'   bmse001171   1    
     35    0.82    'relative height'   bmse001171   1    
     36    1.07    'relative height'   bmse001171   1    
     37    1.21    'relative height'   bmse001171   1    
     38    1.08    'relative height'   bmse001171   1    
     39    0.41    'relative height'   bmse001171   1    
     40    0.53    'relative height'   bmse001171   1    
     41    0.90    'relative height'   bmse001171   1    
     42    0.79    'relative height'   bmse001171   1    
     43    1.47    'relative height'   bmse001171   1    
     44    0.47    'relative height'   bmse001171   1    
     45    0.68    'relative height'   bmse001171   1    
     46    0.25    'relative height'   bmse001171   1    
     47    0.78    'relative height'   bmse001171   1    
     48    0.85    'relative height'   bmse001171   1    
     49    0.64    'relative height'   bmse001171   1    
     50    0.68    'relative height'   bmse001171   1    
     51    0.24    'relative height'   bmse001171   1    
     52    0.62    'relative height'   bmse001171   1    
     53    0.35    'relative height'   bmse001171   1    
     54    1.27    'relative height'   bmse001171   1    
     55    0.76    'relative height'   bmse001171   1    
     56    0.35    'relative height'   bmse001171   1    
     57    0.63    'relative height'   bmse001171   1    
     58    0.59    'relative height'   bmse001171   1    
     59    0.70    'relative height'   bmse001171   1    
     60    0.66    'relative height'   bmse001171   1    
     61    0.64    'relative height'   bmse001171   1    
     62    0.46    'relative height'   bmse001171   1    
     63    0.54    'relative height'   bmse001171   1    
     64    0.64    'relative height'   bmse001171   1    
     65    0.67    'relative height'   bmse001171   1    
     66    0.63    'relative height'   bmse001171   1    
     67    0.39    'relative height'   bmse001171   1    
     68    0.92    'relative height'   bmse001171   1    
     69    1.01    'relative height'   bmse001171   1    
     70    1.04    'relative height'   bmse001171   1    
     71    0.95    'relative height'   bmse001171   1    
     72    0.85    'relative height'   bmse001171   1    
     73    0.43    'relative height'   bmse001171   1    
     74    0.40    'relative height'   bmse001171   1    
     75    0.44    'relative height'   bmse001171   1    
     76    0.45    'relative height'   bmse001171   1    
     77    0.28    'relative height'   bmse001171   1    
     78    0.27    'relative height'   bmse001171   1    
     79    0.33    'relative height'   bmse001171   1    
     80    0.70    'relative height'   bmse001171   1    
     81    0.70    'relative height'   bmse001171   1    
     82    0.75    'relative height'   bmse001171   1    
     83    0.55    'relative height'   bmse001171   1    
     84    0.55    'relative height'   bmse001171   1    
     85    0.66    'relative height'   bmse001171   1    
     86    0.43    'relative height'   bmse001171   1    
     87    0.42    'relative height'   bmse001171   1    
     88    0.41    'relative height'   bmse001171   1    
     89    0.55    'relative height'   bmse001171   1    
     90    0.39    'relative height'   bmse001171   1    
     91    0.67    'relative height'   bmse001171   1    
     92    0.49    'relative height'   bmse001171   1    
     93    0.57    'relative height'   bmse001171   1    
     94    0.78    'relative height'   bmse001171   1    
     95    0.84    'relative height'   bmse001171   1    
     96    0.72    'relative height'   bmse001171   1    
     97    0.85    'relative height'   bmse001171   1    
     98    0.33    'relative height'   bmse001171   1    
     99    0.44    'relative height'   bmse001171   1    
     100   0.50    'relative height'   bmse001171   1    
     101   0.60    'relative height'   bmse001171   1    
     102   0.44    'relative height'   bmse001171   1    
     103   0.29    'relative height'   bmse001171   1    
     104   0.39    'relative height'   bmse001171   1    
     105   0.38    'relative height'   bmse001171   1    
     106   0.38    'relative height'   bmse001171   1    
     107   0.52    'relative height'   bmse001171   1    
     108   0.48    'relative height'   bmse001171   1    
     109   0.36    'relative height'   bmse001171   1    
     110   0.31    'relative height'   bmse001171   1    
     111   0.36    'relative height'   bmse001171   1    
     112   0.41    'relative height'   bmse001171   1    
     113   0.70    'relative height'   bmse001171   1    
     114   0.70    'relative height'   bmse001171   1    
     115   0.36    'relative height'   bmse001171   1    
     116   0.32    'relative height'   bmse001171   1    
     117   11.01   'relative height'   bmse001171   1    
     118   8.01    'relative height'   bmse001171   1    

   stop_

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

     1     1   3.6381   bmse001171   1    
     2     1   3.6285   bmse001171   1    
     3     1   3.6188   bmse001171   1    
     4     1   3.6064   bmse001171   1    
     5     1   2.8261   bmse001171   1    
     6     1   2.6834   bmse001171   1    
     7     1   2.6805   bmse001171   1    
     8     1   2.6620   bmse001171   1    
     9     1   2.6554   bmse001171   1    
     10    1   2.6503   bmse001171   1    
     11    1   2.6322   bmse001171   1    
     12    1   2.6264   bmse001171   1    
     13    1   2.2714   bmse001171   1    
     14    1   2.2705   bmse001171   1    
     15    1   2.2655   bmse001171   1    
     16    1   2.2605   bmse001171   1    
     17    1   2.2594   bmse001171   1    
     18    1   2.2585   bmse001171   1    
     19    1   2.2575   bmse001171   1    
     20    1   2.2565   bmse001171   1    
     21    1   2.2554   bmse001171   1    
     22    1   2.2545   bmse001171   1    
     23    1   1.8890   bmse001171   1    
     24    1   1.8703   bmse001171   1    
     25    1   1.8613   bmse001171   1    
     26    1   1.8524   bmse001171   1    
     27    1   1.8425   bmse001171   1    
     28    1   1.8333   bmse001171   1    
     29    1   1.8246   bmse001171   1    
     30    1   1.8149   bmse001171   1    
     31    1   1.8078   bmse001171   1    
     32    1   1.8009   bmse001171   1    
     33    1   1.7968   bmse001171   1    
     34    1   1.7911   bmse001171   1    
     35    1   1.7862   bmse001171   1    
     36    1   1.7791   bmse001171   1    
     37    1   1.7702   bmse001171   1    
     38    1   1.7665   bmse001171   1    
     39    1   1.7536   bmse001171   1    
     40    1   1.7491   bmse001171   1    
     41    1   1.7437   bmse001171   1    
     42    1   1.7405   bmse001171   1    
     43    1   1.7323   bmse001171   1    
     44    1   1.7238   bmse001171   1    
     45    1   1.7179   bmse001171   1    
     46    1   1.7050   bmse001171   1    
     47    1   1.6979   bmse001171   1    
     48    1   1.6893   bmse001171   1    
     49    1   1.6727   bmse001171   1    
     50    1   1.6641   bmse001171   1    
     51    1   1.6084   bmse001171   1    
     52    1   1.5960   bmse001171   1    
     53    1   1.5900   bmse001171   1    
     54    1   1.5774   bmse001171   1    
     55    1   1.5663   bmse001171   1    
     56    1   1.5604   bmse001171   1    
     57    1   1.5476   bmse001171   1    
     58    1   1.5397   bmse001171   1    
     59    1   1.5350   bmse001171   1    
     60    1   1.5319   bmse001171   1    
     61    1   1.5269   bmse001171   1    
     62    1   1.5189   bmse001171   1    
     63    1   1.5142   bmse001171   1    
     64    1   1.5089   bmse001171   1    
     65    1   1.5066   bmse001171   1    
     66    1   1.5017   bmse001171   1    
     67    1   1.4938   bmse001171   1    
     68    1   1.4715   bmse001171   1    
     69    1   1.4672   bmse001171   1    
     70    1   1.4598   bmse001171   1    
     71    1   1.4514   bmse001171   1    
     72    1   1.4464   bmse001171   1    
     73    1   1.4284   bmse001171   1    
     74    1   1.4233   bmse001171   1    
     75    1   1.4183   bmse001171   1    
     76    1   1.4157   bmse001171   1    
     77    1   1.4062   bmse001171   1    
     78    1   1.4013   bmse001171   1    
     79    1   1.3967   bmse001171   1    
     80    1   1.3903   bmse001171   1    
     81    1   1.3857   bmse001171   1    
     82    1   1.3828   bmse001171   1    
     83    1   1.3773   bmse001171   1    
     84    1   1.3655   bmse001171   1    
     85    1   1.3582   bmse001171   1    
     86    1   1.3524   bmse001171   1    
     87    1   1.3427   bmse001171   1    
     88    1   1.3404   bmse001171   1    
     89    1   1.3367   bmse001171   1    
     90    1   1.3304   bmse001171   1    
     91    1   1.3205   bmse001171   1    
     92    1   1.3145   bmse001171   1    
     93    1   1.3118   bmse001171   1    
     94    1   1.3081   bmse001171   1    
     95    1   1.2976   bmse001171   1    
     96    1   1.2901   bmse001171   1    
     97    1   1.2854   bmse001171   1    
     98    1   1.2726   bmse001171   1    
     99    1   1.2676   bmse001171   1    
     100   1   1.2638   bmse001171   1    
     101   1   1.2596   bmse001171   1    
     102   1   1.2556   bmse001171   1    
     103   1   1.2512   bmse001171   1    
     104   1   1.2332   bmse001171   1    
     105   1   1.2273   bmse001171   1    
     106   1   1.2257   bmse001171   1    
     107   1   1.2091   bmse001171   1    
     108   1   1.2010   bmse001171   1    
     109   1   1.1840   bmse001171   1    
     110   1   1.1763   bmse001171   1    
     111   1   1.0187   bmse001171   1    
     112   1   1.0119   bmse001171   1    
     113   1   0.9902   bmse001171   1    
     114   1   0.9834   bmse001171   1    
     115   1   0.9618   bmse001171   1    
     116   1   0.9550   bmse001171   1    
     117   1   0.9272   bmse001171   1    
     118   1   0.6940   bmse001171   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                       bmse001171
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   248.61   ppm   bmse001171   3    

   stop_

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

     1   $software_topspin   bmse001171   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001171   3    
     2    bmse001171   3    
     3    bmse001171   3    
     4    bmse001171   3    
     5    bmse001171   3    
     6    bmse001171   3    
     7    bmse001171   3    
     8    bmse001171   3    
     9    bmse001171   3    
     10   bmse001171   3    
     11   bmse001171   3    
     12   bmse001171   3    
     13   bmse001171   3    
     14   bmse001171   3    
     15   bmse001171   3    
     16   bmse001171   3    
     17   bmse001171   3    
     18   bmse001171   3    
     19   bmse001171   3    
     20   bmse001171   3    
     21   bmse001171   3    

   stop_

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

     1    1.27   'relative height'   bmse001171   3    
     2    3.20   'relative height'   bmse001171   3    
     3    2.52   'relative height'   bmse001171   3    
     4    4.62   'relative height'   bmse001171   3    
     5    3.72   'relative height'   bmse001171   3    
     6    4.24   'relative height'   bmse001171   3    
     7    4.81   'relative height'   bmse001171   3    
     8    2.71   'relative height'   bmse001171   3    
     9    4.70   'relative height'   bmse001171   3    
     10   2.83   'relative height'   bmse001171   3    
     11   1.47   'relative height'   bmse001171   3    
     12   3.23   'relative height'   bmse001171   3    
     13   3.77   'relative height'   bmse001171   3    
     14   3.46   'relative height'   bmse001171   3    
     15   3.50   'relative height'   bmse001171   3    
     16   3.61   'relative height'   bmse001171   3    
     17   3.34   'relative height'   bmse001171   3    
     18   2.34   'relative height'   bmse001171   3    
     19   4.65   'relative height'   bmse001171   3    
     20   2.52   'relative height'   bmse001171   3    
     21   3.97   'relative height'   bmse001171   3    

   stop_

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

     1    1   211.9793   bmse001171   3    
     2    1   90.1213    bmse001171   3    
     3    1   71.7521    bmse001171   3    
     4    1   50.6036    bmse001171   3    
     5    1   48.5399    bmse001171   3    
     6    1   42.0219    bmse001171   3    
     7    1   40.1097    bmse001171   3    
     8    1   36.3606    bmse001171   3    
     9    1   35.6708    bmse001171   3    
     10   1   35.3526    bmse001171   3    
     11   1   34.5912    bmse001171   3    
     12   1   33.5540    bmse001171   3    
     13   1   30.4883    bmse001171   3    
     14   1   30.4429    bmse001171   3    
     15   1   27.9389    bmse001171   3    
     16   1   27.0587    bmse001171   3    
     17   1   26.5349    bmse001171   3    
     18   1   24.0068    bmse001171   3    
     19   1   23.3027    bmse001171   3    
     20   1   20.2609    bmse001171   3    
     21   1   15.5328    bmse001171   3    

   stop_

   loop_
      _Assigned_spectral_transition.Spectral_transition_ID
      _Assigned_spectral_transition.Spectral_dim_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.Entry_ID
      _Assigned_spectral_transition.Spectral_peak_list_ID

     1    1   23   211.9793   1   20   1   1   1   BMET001171   C13   bmse001171   3    
     11   1   8    34.5912    1   5    1   1   1   BMET001171   C19   bmse001171   3    
     15   1   24   27.9389    1   21   1   1   1   BMET001171   C1    bmse001171   3    
     19   1   20   23.3027    1   17   1   1   1   BMET001171   C2    bmse001171   3    
     2    1   12   90.1213    1   9    1   1   1   BMET001171   C21   bmse001171   3    
     21   1   19   15.5328    1   16   1   1   1   BMET001171   C3    bmse001171   3    
     3    1   22   71.7521    1   19   1   1   1   BMET001171   C15   bmse001171   3    
     5    1   7    48.5399    1   4    1   1   1   BMET001171   C20   bmse001171   3    

   stop_

save_

save_spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Entry_ID                       bmse001171
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001171   4    

   stop_

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

     1   $software_topspin   bmse001171   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001171   4    
     2   bmse001171   4    
     3   bmse001171   4    
     4   bmse001171   4    
     5   bmse001171   4    

   stop_

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

     1   13.44   'relative height'   bmse001171   4    
     2   7.58    'relative height'   bmse001171   4    
     3   9.23    'relative height'   bmse001171   4    
     4   13.22   'relative height'   bmse001171   4    
     5   15.00   'relative height'   bmse001171   4    

   stop_

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

     1   1   71.7508   bmse001171   4    
     2   1   50.5995   bmse001171   4    
     3   1   42.0204   bmse001171   4    
     4   1   40.1057   bmse001171   4    
     5   1   35.6688   bmse001171   4    

   stop_

save_

save_spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Entry_ID                       bmse001171
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001171   5    

   stop_

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

     1   $software_topspin   bmse001171   5    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001171   5    
     2    bmse001171   5    
     3    bmse001171   5    
     4    bmse001171   5    
     5    bmse001171   5    
     6    bmse001171   5    
     7    bmse001171   5    
     8    bmse001171   5    
     9    bmse001171   5    
     10   bmse001171   5    
     11   bmse001171   5    
     12   bmse001171   5    
     13   bmse001171   5    
     14   bmse001171   5    
     15   bmse001171   5    
     16   bmse001171   5    
     17   bmse001171   5    

   stop_

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

     1    14.15    'relative height'   bmse001171   5    
     2    8.43     'relative height'   bmse001171   5    
     3    8.48     'relative height'   bmse001171   5    
     4    13.56    'relative height'   bmse001171   5    
     5    -13.56   'relative height'   bmse001171   5    
     6    15.00    'relative height'   bmse001171   5    
     7    -13.81   'relative height'   bmse001171   5    
     8    -13.91   'relative height'   bmse001171   5    
     9    -12.38   'relative height'   bmse001171   5    
     10   -10.73   'relative height'   bmse001171   5    
     11   12.02    'relative height'   bmse001171   5    
     12   -11.37   'relative height'   bmse001171   5    
     13   -7.22    'relative height'   bmse001171   5    
     14   -10.53   'relative height'   bmse001171   5    
     15   7.21     'relative height'   bmse001171   5    
     16   -11.60   'relative height'   bmse001171   5    
     17   7.92     'relative height'   bmse001171   5    

   stop_

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

     1    1   71.7496   bmse001171   5    
     2    1   50.5981   bmse001171   5    
     3    1   42.0191   bmse001171   5    
     4    1   40.1047   bmse001171   5    
     5    1   36.3543   bmse001171   5    
     6    1   35.6678   bmse001171   5    
     7    1   35.3497   bmse001171   5    
     8    1   33.5505   bmse001171   5    
     9    1   30.4860   bmse001171   5    
     10   1   30.4425   bmse001171   5    
     11   1   27.9354   bmse001171   5    
     12   1   27.0541   bmse001171   5    
     13   1   26.5304   bmse001171   5    
     14   1   24.0034   bmse001171   5    
     15   1   23.2979   bmse001171   5    
     16   1   20.2606   bmse001171   5    
     17   1   15.5292   bmse001171   5    

   stop_

save_

save_spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Entry_ID                       bmse001171
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D 1H-13C HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2
   _Spectral_peak_list.Details                        'F1: 13C, F2: 1H'

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

     1   C   13   'Full C'   165.64   ppm   bmse001171   6    
     2   H   1    'Full H'   12.99    ppm   bmse001171   6    

   stop_

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

     1   $software_topspin   bmse001171   6    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001171   6    
     2    bmse001171   6    
     3    bmse001171   6    
     4    bmse001171   6    
     5    bmse001171   6    
     6    bmse001171   6    
     7    bmse001171   6    
     8    bmse001171   6    
     9    bmse001171   6    
     10   bmse001171   6    
     11   bmse001171   6    
     12   bmse001171   6    
     13   bmse001171   6    
     14   bmse001171   6    
     15   bmse001171   6    
     16   bmse001171   6    
     17   bmse001171   6    
     18   bmse001171   6    
     19   bmse001171   6    
     20   bmse001171   6    
     21   bmse001171   6    
     22   bmse001171   6    
     23   bmse001171   6    
     24   bmse001171   6    
     25   bmse001171   6    

   stop_

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

     1    98846.87    'absolute height'   bmse001171   6    
     2    86405.07    'absolute height'   bmse001171   6    
     3    67592.55    'absolute height'   bmse001171   6    
     4    107959.42   'absolute height'   bmse001171   6    
     5    99126.82    'absolute height'   bmse001171   6    
     6    70025.80    'absolute height'   bmse001171   6    
     7    103260.44   'absolute height'   bmse001171   6    
     8    56495.39    'absolute height'   bmse001171   6    
     9    85307.95    'absolute height'   bmse001171   6    
     10   70113.29    'absolute height'   bmse001171   6    
     11   79576.19    'absolute height'   bmse001171   6    
     12   42777.63    'absolute height'   bmse001171   6    
     13   106227.93   'absolute height'   bmse001171   6    
     14   172000.30   'absolute height'   bmse001171   6    
     15   330516.25   'absolute height'   bmse001171   6    
     16   62884.30    'absolute height'   bmse001171   6    
     17   69147.20    'absolute height'   bmse001171   6    
     18   44324.63    'absolute height'   bmse001171   6    
     19   82415.41    'absolute height'   bmse001171   6    
     20   48657.36    'absolute height'   bmse001171   6    
     21   62925.56    'absolute height'   bmse001171   6    
     22   288615.25   'absolute height'   bmse001171   6    
     23   53453.78    'absolute height'   bmse001171   6    
     24   75194.43    'absolute height'   bmse001171   6    
     25   349543.04   'absolute height'   bmse001171   6    

   stop_

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

     1    1   71.6595   bmse001171   6    
     1    2   3.6244    bmse001171   6    
     2    1   50.5006   bmse001171   6    
     2    2   1.7568    bmse001171   6    
     3    1   41.8790   bmse001171   6    
     3    2   1.4045    bmse001171   6    
     4    1   40.0805   bmse001171   6    
     4    2   1.4640    bmse001171   6    
     5    1   36.3807   bmse001171   6    
     5    2   1.5280    bmse001171   6    
     6    1   36.3807   bmse001171   6    
     6    2   1.7476    bmse001171   6    
     7    1   35.7127   bmse001171   6    
     7    2   1.4548    bmse001171   6    
     8    1   35.3017   bmse001171   6    
     8    2   0.9973    bmse001171   6    
     9    1   35.3530   bmse001171   6    
     9    2   1.7888    bmse001171   6    
     10   1   33.4004   bmse001171   6    
     10   2   1.5738    bmse001171   6    
     11   1   33.4004   bmse001171   6    
     11   2   2.6489    bmse001171   6    
     12   1   30.4714   bmse001171   6    
     12   2   1.2947    bmse001171   6    
     13   1   30.4201   bmse001171   6    
     13   2   1.3679    bmse001171   6    
     14   1   30.4714   bmse001171   6    
     14   2   1.6882    bmse001171   6    
     15   1   27.8508   bmse001171   6    
     15   2   2.2646    bmse001171   6    
     16   1   27.0800   bmse001171   6    
     16   2   1.2718    bmse001171   6    
     17   1   27.1314   bmse001171   6    
     17   2   1.8666    bmse001171   6    
     18   1   26.5148   bmse001171   6    
     18   2   1.1895    bmse001171   6    
     19   1   26.5148   bmse001171   6    
     19   2   1.4548    bmse001171   6    
     20   1   23.7914   bmse001171   6    
     20   2   1.2993    bmse001171   6    
     21   1   23.7400   bmse001171   6    
     21   2   1.7934    bmse001171   6    
     22   1   23.3289   bmse001171   6    
     22   2   0.9196    bmse001171   6    
     23   1   20.1430   bmse001171   6    
     23   2   1.2078    bmse001171   6    
     24   1   20.0916   bmse001171   6    
     24   2   1.5097    bmse001171   6    
     25   1   15.4156   bmse001171   6    
     25   2   0.6954    bmse001171   6    

   stop_

save_