data_bmse010098

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse010098
   _Entry.Title                          Phenylcoumaran_biphenyl_acetate
   _Entry.Version_type                   update
   _Entry.Submission_date                2009-05-26
   _Entry.Accession_date                 2009-09-01
   _Entry.Last_release_date              2012-09-13
   _Entry.Original_release_date          2009-11-23
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.1.21
   _Entry.Original_NMR_STAR_version      3.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Details                        ?
   _Entry.BMRB_internal_directory_name   Phenylcoumaran_biphenyl_acetate

   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   John    Pew     J.   ?   ?   bmse010098  
       2   John    Ralph   ?    ?   ?   bmse010098  
       3   Sally   Ralph   ?    ?   ?   bmse010098  
   stop_

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

       1  "NMR Database of Lignin and Cell Wall Model Compounds" "United States Department of Agriculture"  USDA   bmse010098  
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

       assigned_chemical_shifts   3   bmse010098  
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      "13C chemical shifts"  132   bmse010098  
      "1H chemical shifts"   50    bmse010098  
   stop_

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

       1   2009-11-23   2009-05-26   original   Author  "Original spectra from USDA"                            bmse010098  
       2   2010-12-01   2010-12-01   update     BMRB    "Set correct NMR STAR version"                          bmse010098  
       3   2011-04-04   2011-04-04   update     BMRB    "Added Provenance tag to chem_comp"                     bmse010098  
       4   2011-09-07   2011-09-07   update     BMRB    "Ensured correct reference IDs"                         bmse010098  
       5   2011-09-09   2011-09-09   update     BMRB    "Brought up to date with latest Dictionary"             bmse010098  
       6   2011-12-14   2011-12-14   update     BMRB    "Set Assembly.Name to match Chem_comp.name"             bmse010098  
       7   2011-12-16   2011-12-16   update     BMRB    "Standardized solvent"                                  bmse010098  
       8   2012-02-24   2012-02-24   update     BMRB    "Set Raw_data_flag to no, since there are no raw data"  bmse010098  
       9   2012-09-13   2012-09-13   update     BMRB    "Added PubChem SID 111677980 to database loop"          bmse010098  
   stop_

save_


save_citation_1
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    citation_1
   _Citation.Entry_ID        bmse010098
   _Citation.ID              1
   _Citation.Class          'entry citation'
   _Citation.PubMed_ID       ?
   _Citation.Title          'NMR Database of Lignin and Cell Wall Model Compounds.'
   _Citation.Status          published
   _Citation.Type            internet
   _Citation.WWW_URL         http://ars.usda.gov/Services/docs.htm?docid=10491
   _Citation.Year            2004
   _Citation.Details         ?

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

       1   Sally   Ralph      ?   A.   ?   bmse010098   1  
       2   John    Ralph      ?   ?    ?   bmse010098   1  
       3   Larry   Landucci   ?   L.   ?   bmse010098   1  
   stop_

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               bmse010098
   _Assembly.ID                     1
   _Assembly.Name                  'Phenylcoumaran biphenyl acetate'
   _Assembly.Number_of_components   1
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             ?
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           'not reported'

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

       1   Phenylcoumaran-biphenyl-acetate   1  $Phenylcoumaran-biphenyl-acetate    yes   native   no   no   ?   ?   ?   bmse010098   1  
   stop_

save_


save_Phenylcoumaran-biphenyl-acetate
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      Phenylcoumaran-biphenyl-acetate
   _Entity.Entry_ID                          bmse010098
   _Entity.ID                                1
   _Entity.BMRB_code                         ?
   _Entity.Name                             'Phenylcoumaran biphenyl acetate'
   _Entity.Type                              non-polymer
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'not reported'

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

       1   1  $chem_comp_1    bmse010098   1  
   stop_

save_


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        bmse010098
   _Entity_natural_src_list.ID              1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Subvariant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

       1   1  $Phenylcoumaran-biphenyl-acetate   .  n/a  "multiple natural sources"  yes  "not applicable"  n/a  . .  Eukaryota   Viridiplantae   n/a   n/a  . . . . . . . . . . . . . . . . . . . . .  bmse010098   1  
   stop_

save_


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        bmse010098
   _Entity_experimental_src_list.ID              1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

       1   1  $Phenylcoumaran-biphenyl-acetate   . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . .  bmse010098   1  
   stop_

save_


save_chem_comp_1
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_1
   _Chem_comp.Entry_ID                          bmse010098
   _Chem_comp.ID                                1
   _Chem_comp.Provenance                        BMRB
   _Chem_comp.Name                             'Phenylcoumaran biphenyl acetate'
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         ?
   _Chem_comp.PDB_code                          ?
   _Chem_comp.InCHi_code                       
;
InChI=1/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3
;
   _Chem_comp.Mon_nstd_flag                     ?
   _Chem_comp.Std_deriv_one_letter_code         ?
   _Chem_comp.Std_deriv_three_letter_code       ?
   _Chem_comp.Std_deriv_BMRB_code               ?
   _Chem_comp.Std_deriv_PDB_code                ?
   _Chem_comp.Formal_charge                     ?
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                          'C44 H50 O10'
   _Chem_comp.Formula_weight                    738.8618
   _Chem_comp.Formula_mono_iso_wt_nat           738.340397826
   _Chem_comp.Formula_mono_iso_wt_13C           782.4880106892
   _Chem_comp.Formula_mono_iso_wt_15N           738.340397826
   _Chem_comp.Formula_mono_iso_wt_13C_15N       782.4880106892
   _Chem_comp.Image_file_name                   standards/Phenylcoumaran_biphenyl_acetate/lit/jr_169.png
   _Chem_comp.Image_file_format                 png
   _Chem_comp.Topo_file_name                    ?
   _Chem_comp.Topo_file_format                  ?
   _Chem_comp.Struct_file_name                  standards/Phenylcoumaran_biphenyl_acetate/lit/jr_169.mol
   _Chem_comp.Struct_file_format                MDL
   _Chem_comp.Stereochem_param_file_name        ?
   _Chem_comp.Details                           ?
   _Chem_comp.DB_query_date                     ?
   _Chem_comp.DB_last_query_revised_last_date   ?

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

      "Phenylcoumaran biphenyl acetate"  synonym   bmse010098   1  
   stop_

   loop_
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

      "Phenylcoumaran biphenyl acetate"  Beilstein   bmse010098   1  
   stop_

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

       Canonical   SMILES_STRING   bmse010098   1  
       Isomeric    SMILES_STRING   bmse010098   1  
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

       C1     BG      C   ?   ?   ?   ?   8.0915     199.2690   ?   ?   ?   bmse010098   1  
       C2     BG      C   ?   ?   ?   ?   541.9084   118.7310   ?   ?   ?   bmse010098   1  
       C3     G       C   ?   ?   ?   ?   181.2885   175.8578   ?   ?   ?   bmse010098   1  
       C4     G       C   ?   ?   ?   ?   368.7115   95.3167    ?   ?   ?   bmse010098   1  
       C5     AcMe    C   ?   ?   ?   ?   360.2516   257.1181   ?   ?   ?   bmse010098   1  
       C6     AcMe    C   ?   ?   ?   ?   189.7516   122.8819   ?   ?   ?   bmse010098   1  
       C7     OMe     C   ?   ?   ?   ?   88.6327    307.7690   ?   ?   ?   bmse010098   1  
       C8     OMe     C   ?   ?   ?   ?   461.3673   227.2310   ?   ?   ?   bmse010098   1  
       C9     OMe     C   ?   ?   ?   ?   267.2516   310.8101   ?   ?   ?   bmse010098   1  
       C10    OMe     C   ?   ?   ?   ?   282.7516   69.1899    ?   ?   ?   bmse010098   1  
       C11    BB      C   ?   ?   ?   ?   34.9375    214.7690   ?   ?   ?   bmse010098   1  
       C12    BB      C   ?   ?   ?   ?   515.0624   134.2310   ?   ?   ?   bmse010098   1  
       C13    BA      C   ?   ?   ?   ?   61.7867    199.2690   ?   ?   ?   bmse010098   1  
       C14    BA      C   ?   ?   ?   ?   488.2165   118.7310   ?   ?   ?   bmse010098   1  
       C15    B6      C   ?   ?   ?   ?   115.4787   199.2690   ?   ?   ?   bmse010098   1  
       C16    B6      C   ?   ?   ?   ?   434.5214   118.7310   ?   ?   ?   bmse010098   1  
       C17    B2      C   ?   ?   ?   ?   88.6327    245.7690   ?   ?   ?   bmse010098   1  
       C18    B2      C   ?   ?   ?   ?   461.3673   165.2310   ?   ?   ?   bmse010098   1  
       C19    A6      C   ?   ?   ?   ?   236.2516   203.4230   ?   ?   ?   bmse010098   1  
       C20    A6      C   ?   ?   ?   ?   313.7516   176.5770   ?   ?   ?   bmse010098   1  
       C21    A2      C   ?   ?   ?   ?   236.2516   257.1181   ?   ?   ?   bmse010098   1  
       C22    A2      C   ?   ?   ?   ?   313.7516   122.8819   ?   ?   ?   bmse010098   1  
       C23    B       C   ?   ?   ?   ?   171.6568   205.3233   ?   ?   ?   bmse010098   1  
       C24    B       C   ?   ?   ?   ?   378.3431   124.7822   ?   ?   ?   bmse010098   1  
       C25    AcC=O   C   ?   ?   ?   ?   329.2516   257.1181   ?   ?   ?   bmse010098   1  
       C26    AcC=O   C   ?   ?   ?   ?   220.7516   122.8819   ?   ?   ?   bmse010098   1  
       C27    B1      C   ?   ?   ?   ?   88.6327    214.7690   ?   ?   ?   bmse010098   1  
       C28    B1      C   ?   ?   ?   ?   461.3673   134.2310   ?   ?   ?   bmse010098   1  
       C29    A1      C   ?   ?   ?   ?   220.7516   230.2690   ?   ?   ?   bmse010098   1  
       C30    A1      C   ?   ?   ?   ?   329.2516   149.7310   ?   ?   ?   bmse010098   1  
       C31    B5      C   ?   ?   ?   ?   142.3246   214.7690   ?   ?   ?   bmse010098   1  
       C32    B5      C   ?   ?   ?   ?   407.6754   134.2310   ?   ?   ?   bmse010098   1  
       C33    A5      C   ?   ?   ?   ?   267.2516   203.4230   ?   ?   ?   bmse010098   1  
       C34    A5      C   ?   ?   ?   ?   282.7516   176.5770   ?   ?   ?   bmse010098   1  
       C35    B3      C   ?   ?   ?   ?   115.4787   261.2690   ?   ?   ?   bmse010098   1  
       C36    B3      C   ?   ?   ?   ?   434.5214   180.7310   ?   ?   ?   bmse010098   1  
       C37    A3      C   ?   ?   ?   ?   267.2516   257.1181   ?   ?   ?   bmse010098   1  
       C38    A3      C   ?   ?   ?   ?   282.7516   122.8819   ?   ?   ?   bmse010098   1  
       C39    A       C   ?   ?   ?   ?   189.7516   230.2690   ?   ?   ?   bmse010098   1  
       C40    A       C   ?   ?   ?   ?   360.2516   149.7310   ?   ?   ?   bmse010098   1  
       C41    B4      C   ?   ?   ?   ?   142.3246   245.7690   ?   ?   ?   bmse010098   1  
       C42    B4      C   ?   ?   ?   ?   407.6754   165.2310   ?   ?   ?   bmse010098   1  
       C43    A4      C   ?   ?   ?   ?   282.7516   230.2690   ?   ?   ?   bmse010098   1  
       C44    A4      C   ?   ?   ?   ?   267.2516   149.7310   ?   ?   ?   bmse010098   1  
       O45    ?       O   ?   ?   ?   ?   313.7516   283.9641   ?   ?   ?   bmse010098   1  
       O46    ?       O   ?   ?   ?   ?   236.2516   96.0359    ?   ?   ?   bmse010098   1  
       O47    ?       O   ?   ?   ?   ?   115.4787   292.2690   ?   ?   ?   bmse010098   1  
       O48    ?       O   ?   ?   ?   ?   434.5214   211.7310   ?   ?   ?   bmse010098   1  
       O49    ?       O   ?   ?   ?   ?   282.7516   283.9641   ?   ?   ?   bmse010098   1  
       O50    ?       O   ?   ?   ?   ?   267.2516   96.0359    ?   ?   ?   bmse010098   1  
       O51    ?       O   ?   ?   ?   ?   313.7516   230.2690   ?   ?   ?   bmse010098   1  
       O52    ?       O   ?   ?   ?   ?   236.2516   149.7310   ?   ?   ?   bmse010098   1  
       O53    ?       O   ?   ?   ?   ?   171.6568   255.2178   ?   ?   ?   bmse010098   1  
       O54    ?       O   ?   ?   ?   ?   378.3431   174.6767   ?   ?   ?   bmse010098   1  
       H55    BG      H   ?   ?   ?   ?   -1.5187    215.9139   ?   ?   ?   bmse010098   1  
       H56    BG      H   ?   ?   ?   ?   -8.5533    189.6588   ?   ?   ?   bmse010098   1  
       H57    BG      H   ?   ?   ?   ?   17.7018    182.6241   ?   ?   ?   bmse010098   1  
       H58    BG      H   ?   ?   ?   ?   532.2982   102.0861   ?   ?   ?   bmse010098   1  
       H59    BG      H   ?   ?   ?   ?   558.5533   109.1208   ?   ?   ?   bmse010098   1  
       H60    BG      H   ?   ?   ?   ?   551.5187   135.3759   ?   ?   ?   bmse010098   1  
       H61    G       H   ?   ?   ?   ?   163.0198   169.8861   ?   ?   ?   bmse010098   1  
       H62    G       H   ?   ?   ?   ?   187.2602   157.5891   ?   ?   ?   bmse010098   1  
       H63    G       H   ?   ?   ?   ?   199.5573   181.8295   ?   ?   ?   bmse010098   1  
       H64    G       H   ?   ?   ?   ?   350.4427   101.2884   ?   ?   ?   bmse010098   1  
       H65    G       H   ?   ?   ?   ?   362.7398   77.0480    ?   ?   ?   bmse010098   1  
       H66    G       H   ?   ?   ?   ?   386.9802   89.3450    ?   ?   ?   bmse010098   1  
       H67    AcMe    H   ?   ?   ?   ?   360.2516   237.8981   ?   ?   ?   bmse010098   1  
       H68    AcMe    H   ?   ?   ?   ?   379.4716   257.1181   ?   ?   ?   bmse010098   1  
       H69    AcMe    H   ?   ?   ?   ?   360.2516   276.3381   ?   ?   ?   bmse010098   1  
       H70    AcMe    H   ?   ?   ?   ?   189.7516   142.1019   ?   ?   ?   bmse010098   1  
       H71    AcMe    H   ?   ?   ?   ?   170.5316   122.8819   ?   ?   ?   bmse010098   1  
       H72    AcMe    H   ?   ?   ?   ?   189.7516   103.6619   ?   ?   ?   bmse010098   1  
       H73    OMe     H   ?   ?   ?   ?   98.2429    324.4139   ?   ?   ?   bmse010098   1  
       H74    OMe     H   ?   ?   ?   ?   71.9878    317.3792   ?   ?   ?   bmse010098   1  
       H75    OMe     H   ?   ?   ?   ?   79.0224    291.1241   ?   ?   ?   bmse010098   1  
       H76    OMe     H   ?   ?   ?   ?   470.9776   210.5861   ?   ?   ?   bmse010098   1  
       H77    OMe     H   ?   ?   ?   ?   478.0122   236.8412   ?   ?   ?   bmse010098   1  
       H78    OMe     H   ?   ?   ?   ?   451.7571   243.8759   ?   ?   ?   bmse010098   1  
       H79    OMe     H   ?   ?   ?   ?   283.8965   320.4203   ?   ?   ?   bmse010098   1  
       H80    OMe     H   ?   ?   ?   ?   257.6413   327.4550   ?   ?   ?   bmse010098   1  
       H81    OMe     H   ?   ?   ?   ?   250.6067   301.1999   ?   ?   ?   bmse010098   1  
       H82    OMe     H   ?   ?   ?   ?   266.1067   59.5797    ?   ?   ?   bmse010098   1  
       H83    OMe     H   ?   ?   ?   ?   292.3618   52.5450    ?   ?   ?   bmse010098   1  
       H84    OMe     H   ?   ?   ?   ?   299.3965   78.8001    ?   ?   ?   bmse010098   1  
       H85    BB      H   ?   ?   ?   ?   47.2915    229.4927   ?   ?   ?   bmse010098   1  
       H86    BB      H   ?   ?   ?   ?   22.5829    229.4921   ?   ?   ?   bmse010098   1  
       H87    BB      H   ?   ?   ?   ?   527.4169   148.9543   ?   ?   ?   bmse010098   1  
       H88    BB      H   ?   ?   ?   ?   502.7080   148.9543   ?   ?   ?   bmse010098   1  
       H89    BA      H   ?   ?   ?   ?   49.4327    184.5453   ?   ?   ?   bmse010098   1  
       H90    BA      H   ?   ?   ?   ?   74.1413    184.5459   ?   ?   ?   bmse010098   1  
       H91    BA      H   ?   ?   ?   ?   475.8625   104.0073   ?   ?   ?   bmse010098   1  
       H92    BA      H   ?   ?   ?   ?   500.5712   104.0079   ?   ?   ?   bmse010098   1  
       H93    B6      H   ?   ?   ?   ?   115.4787   180.0490   ?   ?   ?   bmse010098   1  
       H94    B6      H   ?   ?   ?   ?   434.5214   99.5110    ?   ?   ?   bmse010098   1  
       H95    B2      H   ?   ?   ?   ?   71.9876    255.3789   ?   ?   ?   bmse010098   1  
       H96    B2      H   ?   ?   ?   ?   478.0124   174.8409   ?   ?   ?   bmse010098   1  
       H97    A6      H   ?   ?   ?   ?   226.6417   186.7779   ?   ?   ?   bmse010098   1  
       H98    A6      H   ?   ?   ?   ?   323.3615   193.2221   ?   ?   ?   bmse010098   1  
       H99    A2      H   ?   ?   ?   ?   226.6413   273.7629   ?   ?   ?   bmse010098   1  
       H100   A2      H   ?   ?   ?   ?   323.3619   106.2371   ?   ?   ?   bmse010098   1  
       H101   B       H   ?   ?   ?   ?   158.0961   191.7029   ?   ?   ?   bmse010098   1  
       H102   B       H   ?   ?   ?   ?   391.9045   111.1624   ?   ?   ?   bmse010098   1  
       H103   A       H   ?   ?   ?   ?   198.4839   213.1472   ?   ?   ?   bmse010098   1  
       H104   A       H   ?   ?   ?   ?   351.5186   166.8524   ?   ?   ?   bmse010098   1  
   stop_

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

       C1     C1     BMRB   bmse010098   1  
       C2     C2     BMRB   bmse010098   1  
       C3     C3     BMRB   bmse010098   1  
       C4     C4     BMRB   bmse010098   1  
       C5     C5     BMRB   bmse010098   1  
       C6     C6     BMRB   bmse010098   1  
       C7     C7     BMRB   bmse010098   1  
       C8     C8     BMRB   bmse010098   1  
       C9     C9     BMRB   bmse010098   1  
       C10    C10    BMRB   bmse010098   1  
       C11    C11    BMRB   bmse010098   1  
       C12    C12    BMRB   bmse010098   1  
       C13    C13    BMRB   bmse010098   1  
       C14    C14    BMRB   bmse010098   1  
       C15    C15    BMRB   bmse010098   1  
       C16    C16    BMRB   bmse010098   1  
       C17    C17    BMRB   bmse010098   1  
       C18    C18    BMRB   bmse010098   1  
       C19    C19    BMRB   bmse010098   1  
       C20    C20    BMRB   bmse010098   1  
       C21    C21    BMRB   bmse010098   1  
       C22    C22    BMRB   bmse010098   1  
       C23    C23    BMRB   bmse010098   1  
       C24    C24    BMRB   bmse010098   1  
       C25    C25    BMRB   bmse010098   1  
       C26    C26    BMRB   bmse010098   1  
       C27    C27    BMRB   bmse010098   1  
       C28    C28    BMRB   bmse010098   1  
       C29    C29    BMRB   bmse010098   1  
       C30    C30    BMRB   bmse010098   1  
       C31    C31    BMRB   bmse010098   1  
       C32    C32    BMRB   bmse010098   1  
       C33    C33    BMRB   bmse010098   1  
       C34    C34    BMRB   bmse010098   1  
       C35    C35    BMRB   bmse010098   1  
       C36    C36    BMRB   bmse010098   1  
       C37    C37    BMRB   bmse010098   1  
       C38    C38    BMRB   bmse010098   1  
       C39    C39    BMRB   bmse010098   1  
       C40    C40    BMRB   bmse010098   1  
       C41    C41    BMRB   bmse010098   1  
       C42    C42    BMRB   bmse010098   1  
       C43    C43    BMRB   bmse010098   1  
       C44    C44    BMRB   bmse010098   1  
       O45    O45    BMRB   bmse010098   1  
       O46    O46    BMRB   bmse010098   1  
       O47    O47    BMRB   bmse010098   1  
       O48    O48    BMRB   bmse010098   1  
       O49    O49    BMRB   bmse010098   1  
       O50    O50    BMRB   bmse010098   1  
       O51    O51    BMRB   bmse010098   1  
       O52    O52    BMRB   bmse010098   1  
       O53    O53    BMRB   bmse010098   1  
       O54    O54    BMRB   bmse010098   1  
       H55    H55    BMRB   bmse010098   1  
       H56    H56    BMRB   bmse010098   1  
       H57    H57    BMRB   bmse010098   1  
       H58    H58    BMRB   bmse010098   1  
       H59    H59    BMRB   bmse010098   1  
       H60    H60    BMRB   bmse010098   1  
       H61    H61    BMRB   bmse010098   1  
       H62    H62    BMRB   bmse010098   1  
       H63    H63    BMRB   bmse010098   1  
       H64    H64    BMRB   bmse010098   1  
       H65    H65    BMRB   bmse010098   1  
       H66    H66    BMRB   bmse010098   1  
       H67    H67    BMRB   bmse010098   1  
       H68    H68    BMRB   bmse010098   1  
       H69    H69    BMRB   bmse010098   1  
       H70    H70    BMRB   bmse010098   1  
       H71    H71    BMRB   bmse010098   1  
       H72    H72    BMRB   bmse010098   1  
       H73    H73    BMRB   bmse010098   1  
       H74    H74    BMRB   bmse010098   1  
       H75    H75    BMRB   bmse010098   1  
       H76    H76    BMRB   bmse010098   1  
       H77    H77    BMRB   bmse010098   1  
       H78    H78    BMRB   bmse010098   1  
       H79    H79    BMRB   bmse010098   1  
       H80    H80    BMRB   bmse010098   1  
       H81    H81    BMRB   bmse010098   1  
       H82    H82    BMRB   bmse010098   1  
       H83    H83    BMRB   bmse010098   1  
       H84    H84    BMRB   bmse010098   1  
       H85    H85    BMRB   bmse010098   1  
       H86    H86    BMRB   bmse010098   1  
       H87    H87    BMRB   bmse010098   1  
       H88    H88    BMRB   bmse010098   1  
       H89    H89    BMRB   bmse010098   1  
       H90    H90    BMRB   bmse010098   1  
       H91    H91    BMRB   bmse010098   1  
       H92    H92    BMRB   bmse010098   1  
       H93    H93    BMRB   bmse010098   1  
       H94    H94    BMRB   bmse010098   1  
       H95    H95    BMRB   bmse010098   1  
       H96    H96    BMRB   bmse010098   1  
       H97    H97    BMRB   bmse010098   1  
       H98    H98    BMRB   bmse010098   1  
       H99    H99    BMRB   bmse010098   1  
       H100   H100   BMRB   bmse010098   1  
       H101   H101   BMRB   bmse010098   1  
       H102   H102   BMRB   bmse010098   1  
       H103   H103   BMRB   bmse010098   1  
       H104   H104   BMRB   bmse010098   1  
   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

       1     covalent   SING   C1    C11    ?   bmse010098   1  
       2     covalent   SING   C2    C12    ?   bmse010098   1  
       3     covalent   SING   C3    C23    ?   bmse010098   1  
       4     covalent   SING   C4    C24    ?   bmse010098   1  
       5     covalent   SING   C5    C25    ?   bmse010098   1  
       6     covalent   SING   C6    C26    ?   bmse010098   1  
       7     covalent   SING   C7    O47    ?   bmse010098   1  
       8     covalent   SING   C8    O48    ?   bmse010098   1  
       9     covalent   SING   C9    O49    ?   bmse010098   1  
       10    covalent   SING   C10   O50    ?   bmse010098   1  
       11    covalent   SING   C11   C13    ?   bmse010098   1  
       12    covalent   SING   C12   C14    ?   bmse010098   1  
       13    covalent   SING   C13   C27    ?   bmse010098   1  
       14    covalent   SING   C14   C28    ?   bmse010098   1  
       15    covalent   DOUB   C15   C27    ?   bmse010098   1  
       16    covalent   SING   C15   C31    ?   bmse010098   1  
       17    covalent   DOUB   C16   C28    ?   bmse010098   1  
       18    covalent   SING   C16   C32    ?   bmse010098   1  
       19    covalent   SING   C17   C27    ?   bmse010098   1  
       20    covalent   DOUB   C17   C35    ?   bmse010098   1  
       21    covalent   SING   C18   C28    ?   bmse010098   1  
       22    covalent   DOUB   C18   C36    ?   bmse010098   1  
       23    covalent   DOUB   C19   C29    ?   bmse010098   1  
       24    covalent   SING   C19   C33    ?   bmse010098   1  
       25    covalent   DOUB   C20   C30    ?   bmse010098   1  
       26    covalent   SING   C20   C34    ?   bmse010098   1  
       27    covalent   SING   C21   C29    ?   bmse010098   1  
       28    covalent   DOUB   C21   C37    ?   bmse010098   1  
       29    covalent   SING   C22   C30    ?   bmse010098   1  
       30    covalent   DOUB   C22   C38    ?   bmse010098   1  
       31    covalent   SING   C23   C31    ?   bmse010098   1  
       32    covalent   SING   C23   C39    ?   bmse010098   1  
       33    covalent   SING   C24   C32    ?   bmse010098   1  
       34    covalent   SING   C24   C40    ?   bmse010098   1  
       35    covalent   DOUB   C25   O45    ?   bmse010098   1  
       36    covalent   SING   C25   O51    ?   bmse010098   1  
       37    covalent   DOUB   C26   O46    ?   bmse010098   1  
       38    covalent   SING   C26   O52    ?   bmse010098   1  
       39    covalent   SING   C29   C39    ?   bmse010098   1  
       40    covalent   SING   C30   C40    ?   bmse010098   1  
       41    covalent   DOUB   C31   C41    ?   bmse010098   1  
       42    covalent   DOUB   C32   C42    ?   bmse010098   1  
       43    covalent   SING   C33   C34    ?   bmse010098   1  
       44    covalent   DOUB   C33   C43    ?   bmse010098   1  
       45    covalent   DOUB   C34   C44    ?   bmse010098   1  
       46    covalent   SING   C35   C41    ?   bmse010098   1  
       47    covalent   SING   C35   O47    ?   bmse010098   1  
       48    covalent   SING   C36   C42    ?   bmse010098   1  
       49    covalent   SING   C36   O48    ?   bmse010098   1  
       50    covalent   SING   C37   C43    ?   bmse010098   1  
       51    covalent   SING   C37   O49    ?   bmse010098   1  
       52    covalent   SING   C38   C44    ?   bmse010098   1  
       53    covalent   SING   C38   O50    ?   bmse010098   1  
       54    covalent   SING   C39   O53    ?   bmse010098   1  
       55    covalent   SING   C40   O54    ?   bmse010098   1  
       56    covalent   SING   C41   O53    ?   bmse010098   1  
       57    covalent   SING   C42   O54    ?   bmse010098   1  
       58    covalent   SING   C43   O51    ?   bmse010098   1  
       59    covalent   SING   C44   O52    ?   bmse010098   1  
       60    covalent   SING   C1    H55    ?   bmse010098   1  
       61    covalent   SING   C1    H56    ?   bmse010098   1  
       62    covalent   SING   C1    H57    ?   bmse010098   1  
       63    covalent   SING   C2    H58    ?   bmse010098   1  
       64    covalent   SING   C2    H59    ?   bmse010098   1  
       65    covalent   SING   C2    H60    ?   bmse010098   1  
       66    covalent   SING   C3    H61    ?   bmse010098   1  
       67    covalent   SING   C3    H62    ?   bmse010098   1  
       68    covalent   SING   C3    H63    ?   bmse010098   1  
       69    covalent   SING   C4    H64    ?   bmse010098   1  
       70    covalent   SING   C4    H65    ?   bmse010098   1  
       71    covalent   SING   C4    H66    ?   bmse010098   1  
       72    covalent   SING   C5    H67    ?   bmse010098   1  
       73    covalent   SING   C5    H68    ?   bmse010098   1  
       74    covalent   SING   C5    H69    ?   bmse010098   1  
       75    covalent   SING   C6    H70    ?   bmse010098   1  
       76    covalent   SING   C6    H71    ?   bmse010098   1  
       77    covalent   SING   C6    H72    ?   bmse010098   1  
       78    covalent   SING   C7    H73    ?   bmse010098   1  
       79    covalent   SING   C7    H74    ?   bmse010098   1  
       80    covalent   SING   C7    H75    ?   bmse010098   1  
       81    covalent   SING   C8    H76    ?   bmse010098   1  
       82    covalent   SING   C8    H77    ?   bmse010098   1  
       83    covalent   SING   C8    H78    ?   bmse010098   1  
       84    covalent   SING   C9    H79    ?   bmse010098   1  
       85    covalent   SING   C9    H80    ?   bmse010098   1  
       86    covalent   SING   C9    H81    ?   bmse010098   1  
       87    covalent   SING   C10   H82    ?   bmse010098   1  
       88    covalent   SING   C10   H83    ?   bmse010098   1  
       89    covalent   SING   C10   H84    ?   bmse010098   1  
       90    covalent   SING   C11   H85    ?   bmse010098   1  
       91    covalent   SING   C11   H86    ?   bmse010098   1  
       92    covalent   SING   C12   H87    ?   bmse010098   1  
       93    covalent   SING   C12   H88    ?   bmse010098   1  
       94    covalent   SING   C13   H89    ?   bmse010098   1  
       95    covalent   SING   C13   H90    ?   bmse010098   1  
       96    covalent   SING   C14   H91    ?   bmse010098   1  
       97    covalent   SING   C14   H92    ?   bmse010098   1  
       98    covalent   SING   C15   H93    ?   bmse010098   1  
       99    covalent   SING   C16   H94    ?   bmse010098   1  
       100   covalent   SING   C17   H95    ?   bmse010098   1  
       101   covalent   SING   C18   H96    ?   bmse010098   1  
       102   covalent   SING   C19   H97    ?   bmse010098   1  
       103   covalent   SING   C20   H98    ?   bmse010098   1  
       104   covalent   SING   C21   H99    ?   bmse010098   1  
       105   covalent   SING   C22   H100   ?   bmse010098   1  
       106   covalent   SING   C23   H101   ?   bmse010098   1  
       107   covalent   SING   C24   H102   ?   bmse010098   1  
       108   covalent   SING   C39   H103   ?   bmse010098   1  
       109   covalent   SING   C40   H104   ?   bmse010098   1  
   stop_

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

       no    PubChem             111677980   sid               ?  "Phenylcoumaran biphenyl acetate"  ?  "matching entry"  ?   bmse010098   1  
       yes   USDA_NMR_database   169        "Compound Number"  ?  "Phenylcoumaran biphenyl acetate"  ?  "matching entry"  ?   bmse010098   1  
   stop_

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

       1  $citation_1    bmse010098   1  
   stop_

save_


save_sample_1
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_1
   _Sample.Entry_ID        bmse010098
   _Sample.ID              1
   _Sample.Type            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1  "Phenylcoumaran biphenyl acetate" "natural abundance"  1  $Phenylcoumaran-biphenyl-acetate    ?   Solute    100   ?   ?   mg/ml   ?  "John Pew" "Phenylcoumaran biphenyl acetate"  n/a   bmse010098   1  
       2   CDCl3                             ?                   1   ?                                  ?   Solvent   100   ?   ?   %       ?   ?          ?                                 ?     bmse010098   1  
   stop_

save_


save_sample_2
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_2
   _Sample.Entry_ID        bmse010098
   _Sample.ID              2
   _Sample.Type            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1  "Phenylcoumaran biphenyl acetate" "natural abundance"  1  $Phenylcoumaran-biphenyl-acetate    ?   Solute    100   ?   ?   mg/ml   ?  "John Pew" "Phenylcoumaran biphenyl acetate"  n/a   bmse010098   2  
       2   acetone                          "100% deuterated"    1   ?                                  ?   Solvent   100   ?   ?   %       ?   ?          ?                                 ?     bmse010098   2  
   stop_

save_


save_sample_3
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_3
   _Sample.Entry_ID        bmse010098
   _Sample.ID              3
   _Sample.Type            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1  "Phenylcoumaran biphenyl acetate" "natural abundance"  1  $Phenylcoumaran-biphenyl-acetate    ?   Solute    100   ?   ?   mg/ml   ?  "John Pew" "Phenylcoumaran biphenyl acetate"  n/a   bmse010098   3  
       2   DMSO                             "100% deuterated"    1   ?                                  ?   Solvent   100   ?   ?   %       ?   ?          ?                                 ?     bmse010098   3  
   stop_

save_


save_sample_conditions_1
   _Sample_condition_list.Sf_category     sample_conditions
   _Sample_condition_list.Sf_framecode    sample_conditions_1
   _Sample_condition_list.Entry_ID        bmse010098
   _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

       pH            n/a   ?   pH   bmse010098   1  
       temperature   297   ?   K    bmse010098   1  
   stop_

save_


save_software_1
   _Software.Sf_category     software
   _Software.Sf_framecode    software_1
   _Software.Entry_ID        bmse010098
   _Software.ID              1
   _Software.Name            X-WINNMR
   _Software.Version         ?
   _Software.Details         ?

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

       Bruker   ?   ?   bmse010098   1  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

       Processing   bmse010098   1  
   stop_

save_


save_Bruker_250
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     Bruker_250
   _NMR_spectrometer.Entry_ID         bmse010098
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            WM
   _NMR_spectrometer.Field_strength   250

save_


save_experiment_list
   _Experiment_list.Sf_category     experiment_list
   _Experiment_list.Sf_framecode    experiment_list
   _Experiment_list.Entry_ID        bmse010098
   _Experiment_list.ID              1
   _Experiment_list.Details         ?

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _Experiment.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.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

       1  "1D 13C"  no   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_250    ?   ?   bmse010098   1  
       2  "1D 1H"   no   ?   ?   2  $sample_2    isotropic   1  $sample_conditions_1    1  $Bruker_250    ?   ?   bmse010098   1  
       3  "1D 13C"  no   ?   ?   2  $sample_2    isotropic   1  $sample_conditions_1    1  $Bruker_250    ?   ?   bmse010098   1  
       4  "1D 13C"  no   ?   ?   3  $sample_3    isotropic   1  $sample_conditions_1    1  $Bruker_250    ?   ?   bmse010098   1  
   stop_

save_


save_chem_shift_reference_1
   _Chem_shift_reference.Sf_category     chem_shift_reference
   _Chem_shift_reference.Sf_framecode    chem_shift_reference_1
   _Chem_shift_reference.Entry_ID        bmse010098
   _Chem_shift_reference.ID              1
   _Chem_shift_reference.Details         ?

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

       H   1    CDCl3  "residual solvent proton"  ppm   7.24    internal   direct   1.000000000   ?   ?   ?   bmse010098   1  
       C   13   CDCl3  "solvent carbon"           ppm   77.00   internal   direct   ?             ?   ?   ?   bmse010098   1  
   stop_

save_


save_chem_shift_reference_2
   _Chem_shift_reference.Sf_category     chem_shift_reference
   _Chem_shift_reference.Sf_framecode    chem_shift_reference_2
   _Chem_shift_reference.Entry_ID        bmse010098
   _Chem_shift_reference.ID              2
   _Chem_shift_reference.Details         ?

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

       H   1    Acetone-d6  "residual solvent methyl proton"  ppm   2.04    internal   direct   1.000000000   ?   ?   ?   bmse010098   2  
       C   13   Acetone-d6  "solvent methyl carbon"           ppm   29.83   internal   direct   ?             ?   ?   ?   bmse010098   2  
   stop_

save_


save_chem_shift_reference_3
   _Chem_shift_reference.Sf_category     chem_shift_reference
   _Chem_shift_reference.Sf_framecode    chem_shift_reference_3
   _Chem_shift_reference.Entry_ID        bmse010098
   _Chem_shift_reference.ID              3
   _Chem_shift_reference.Details         ?

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

       H   1    DMSO-d6  "residual solvent methyl proton"  ppm   2.49    internal   direct   1.000000000   ?   ?   ?   bmse010098   3  
       C   13   DMSO-d6  "solvent methyl carbon"           ppm   39.50   internal   direct   ?             ?   ?   ?   bmse010098   3  
   stop_

save_



	###################################
	#  Assigned chemical shift lists  #
	###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (geminal atoms and geminal methyl     #
#                         groups with identical chemical shifts   #
#                         are assumed to be assigned to           #
#                         stereospecific atoms)                   #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups                           #
#      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) #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################


save_assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Entry_ID                      bmse010098
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_1
   _Assigned_chem_shift_list.Error_derivation_method       ?
   _Assigned_chem_shift_list.Details                       ?

   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 13C"  1  $sample_1    bmse010098   1  
   stop_

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

       1  $software_1    ?   ?   bmse010098   1  
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

       1    ?   ?   1   1   ?   1   C1    C   13   13.75    ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   1  
       2    ?   ?   1   1   ?   1   C2    C   13   13.75    ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   1  
       3    ?   ?   1   1   ?   1   C3    C   13   17.71    ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   1  
       4    ?   ?   1   1   ?   1   C4    C   13   17.71    ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   1  
       5    ?   ?   1   1   ?   1   C5    C   13   20.26    ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   1  
       6    ?   ?   1   1   ?   1   C6    C   13   20.26    ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   1  
       7    ?   ?   1   1   ?   1   C11   C   13   24.92    ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   1  
       8    ?   ?   1   1   ?   1   C12   C   13   24.92    ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   1  
       9    ?   ?   1   1   ?   1   C13   C   13   37.91    ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   1  
       10   ?   ?   1   1   ?   1   C14   C   13   37.91    ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   1  
       11   ?   ?   1   1   ?   1   C23   C   13   45.76    ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   1  
       12   ?   ?   1   1   ?   1   C24   C   13   45.76    ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   1  
       13   ?   ?   1   1   ?   1   C7    C   13   55.85    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   1  
       14   ?   ?   1   1   ?   1   C8    C   13   55.85    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   1  
       15   ?   ?   1   1   ?   1   C9    C   13   56.00    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   1  
       16   ?   ?   1   1   ?   1   C10   C   13   56.00    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   1  
       17   ?   ?   1   1   ?   1   C39   C   13   92.66    ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   1  
       18   ?   ?   1   1   ?   1   C40   C   13   92.66    ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   1  
       19   ?   ?   1   1   ?   1   C17   C   13   109.60   ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   1  
       20   ?   ?   1   1   ?   1   C18   C   13   109.60   ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   1  
       21   ?   ?   1   1   ?   1   C21   C   13   111.74   ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   1  
       22   ?   ?   1   1   ?   1   C22   C   13   111.74   ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   1  
       23   ?   ?   1   1   ?   1   C15   C   13   115.33   ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   1  
       24   ?   ?   1   1   ?   1   C16   C   13   115.33   ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   1  
       25   ?   ?   1   1   ?   1   C19   C   13   120.42   ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   1  
       26   ?   ?   1   1   ?   1   C20   C   13   120.42   ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   1  
       27   ?   ?   1   1   ?   1   C29   C   13   130.96   ?   ?   1   ?   ?   ?   ?   ?   A1      ?   bmse010098   1  
       28   ?   ?   1   1   ?   1   C30   C   13   130.96   ?   ?   1   ?   ?   ?   ?   ?   A1      ?   bmse010098   1  
       29   ?   ?   1   1   ?   1   C27   C   13   132.48   ?   ?   1   ?   ?   ?   ?   ?   B1      ?   bmse010098   1  
       30   ?   ?   1   1   ?   1   C28   C   13   132.48   ?   ?   1   ?   ?   ?   ?   ?   B1      ?   bmse010098   1  
       31   ?   ?   1   1   ?   1   C33   C   13   136.36   ?   ?   1   ?   ?   ?   ?   ?   A5      ?   bmse010098   1  
       32   ?   ?   1   1   ?   1   C34   C   13   136.36   ?   ?   1   ?   ?   ?   ?   ?   A5      ?   bmse010098   1  
       33   ?   ?   1   1   ?   1   C43   C   13   137.28   ?   ?   1   ?   ?   ?   ?   ?   A4      ?   bmse010098   1  
       34   ?   ?   1   1   ?   1   C44   C   13   137.28   ?   ?   1   ?   ?   ?   ?   ?   A4      ?   bmse010098   1  
       35   ?   ?   1   1   ?   1   C31   C   13   138.51   ?   ?   1   ?   ?   ?   ?   ?   B5      ?   bmse010098   1  
       36   ?   ?   1   1   ?   1   C32   C   13   138.51   ?   ?   1   ?   ?   ?   ?   ?   B5      ?   bmse010098   1  
       37   ?   ?   1   1   ?   1   C35   C   13   143.69   ?   ?   1   ?   ?   ?   ?   ?   B3      ?   bmse010098   1  
       38   ?   ?   1   1   ?   1   C36   C   13   143.69   ?   ?   1   ?   ?   ?   ?   ?   B3      ?   bmse010098   1  
       39   ?   ?   1   1   ?   1   C37   C   13   145.07   ?   ?   1   ?   ?   ?   ?   ?   A3      ?   bmse010098   1  
       40   ?   ?   1   1   ?   1   C38   C   13   145.07   ?   ?   1   ?   ?   ?   ?   ?   A3      ?   bmse010098   1  
       41   ?   ?   1   1   ?   1   C41   C   13   151.39   ?   ?   1   ?   ?   ?   ?   ?   B4      ?   bmse010098   1  
       42   ?   ?   1   1   ?   1   C42   C   13   151.39   ?   ?   1   ?   ?   ?   ?   ?   B4      ?   bmse010098   1  
       43   ?   ?   1   1   ?   1   C25   C   13   168.36   ?   ?   1   ?   ?   ?   ?   ?   AcC=O   ?   bmse010098   1  
       44   ?   ?   1   1   ?   1   C26   C   13   168.36   ?   ?   1   ?   ?   ?   ?   ?   AcC=O   ?   bmse010098   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   13   bmse010098   1  
       1   14   bmse010098   1  
       1   15   bmse010098   1  
       1   16   bmse010098   1  
   stop_

save_


save_assigned_chemical_shifts_2
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts_2
   _Assigned_chem_shift_list.Entry_ID                      bmse010098
   _Assigned_chem_shift_list.ID                            2
   _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       2
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_2
   _Assigned_chem_shift_list.Error_derivation_method       ?
   _Assigned_chem_shift_list.Details                       ?

   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

       2  "1D 1H"   2  $sample_2    bmse010098   2  
       3  "1D 13C"  2  $sample_2    bmse010098   2  
   stop_

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

       1  $software_1    ?   ?   bmse010098   2  
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

       1    ?   ?   1   1   ?   1   C1     C   13   14.10    ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       2    ?   ?   1   1   ?   1   C2     C   13   14.10    ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       3    ?   ?   1   1   ?   1   C3     C   13   18.49    ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       4    ?   ?   1   1   ?   1   C4     C   13   18.49    ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       5    ?   ?   1   1   ?   1   C5     C   13   20.30    ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       6    ?   ?   1   1   ?   1   C6     C   13   20.30    ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       7    ?   ?   1   1   ?   1   C11    C   13   25.73    ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   2  
       8    ?   ?   1   1   ?   1   C12    C   13   25.73    ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   2  
       9    ?   ?   1   1   ?   1   C13    C   13   38.53    ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   2  
       10   ?   ?   1   1   ?   1   C14    C   13   38.53    ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   2  
       11   ?   ?   1   1   ?   1   C23    C   13   46.82    ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   2  
       12   ?   ?   1   1   ?   1   C24    C   13   46.82    ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   2  
       13   ?   ?   1   1   ?   1   C7     C   13   56.43    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       14   ?   ?   1   1   ?   1   C8     C   13   56.43    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       15   ?   ?   1   1   ?   1   C9     C   13   56.48    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       16   ?   ?   1   1   ?   1   C10    C   13   56.48    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       17   ?   ?   1   1   ?   1   C39    C   13   92.74    ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   2  
       18   ?   ?   1   1   ?   1   C40    C   13   92.74    ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   2  
       19   ?   ?   1   1   ?   1   C17    C   13   110.63   ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   2  
       20   ?   ?   1   1   ?   1   C18    C   13   110.63   ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   2  
       21   ?   ?   1   1   ?   1   C21    C   13   113.65   ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   2  
       22   ?   ?   1   1   ?   1   C22    C   13   113.65   ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   2  
       23   ?   ?   1   1   ?   1   C15    C   13   116.42   ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   2  
       24   ?   ?   1   1   ?   1   C16    C   13   116.42   ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   2  
       25   ?   ?   1   1   ?   1   C19    C   13   120.46   ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   2  
       26   ?   ?   1   1   ?   1   C20    C   13   120.46   ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   2  
       27   ?   ?   1   1   ?   1   C29    C   13   132.00   ?   ?   1   ?   ?   ?   ?   ?   A1      ?   bmse010098   2  
       28   ?   ?   1   1   ?   1   C30    C   13   132.00   ?   ?   1   ?   ?   ?   ?   ?   A1      ?   bmse010098   2  
       29   ?   ?   1   1   ?   1   C27    C   13   133.69   ?   ?   1   ?   ?   ?   ?   ?   B1      ?   bmse010098   2  
       30   ?   ?   1   1   ?   1   C28    C   13   133.69   ?   ?   1   ?   ?   ?   ?   ?   B1      ?   bmse010098   2  
       31   ?   ?   1   1   ?   1   C33    C   13   137.00   ?   ?   1   ?   ?   ?   ?   ?   A5      ?   bmse010098   2  
       32   ?   ?   1   1   ?   1   C34    C   13   137.00   ?   ?   1   ?   ?   ?   ?   ?   A5      ?   bmse010098   2  
       33   ?   ?   1   1   ?   1   C43    C   13   138.28   ?   ?   1   ?   ?   ?   ?   ?   A4      ?   bmse010098   2  
       34   ?   ?   1   1   ?   1   C44    C   13   138.28   ?   ?   1   ?   ?   ?   ?   ?   A4      ?   bmse010098   2  
       35   ?   ?   1   1   ?   1   C31    C   13   140.22   ?   ?   1   ?   ?   ?   ?   ?   B5      ?   bmse010098   2  
       36   ?   ?   1   1   ?   1   C32    C   13   140.22   ?   ?   1   ?   ?   ?   ?   ?   B5      ?   bmse010098   2  
       37   ?   ?   1   1   ?   1   C35    C   13   144.86   ?   ?   1   ?   ?   ?   ?   ?   B3      ?   bmse010098   2  
       38   ?   ?   1   1   ?   1   C36    C   13   144.86   ?   ?   1   ?   ?   ?   ?   ?   B3      ?   bmse010098   2  
       39   ?   ?   1   1   ?   1   C37    C   13   146.36   ?   ?   1   ?   ?   ?   ?   ?   A3      ?   bmse010098   2  
       40   ?   ?   1   1   ?   1   C38    C   13   146.36   ?   ?   1   ?   ?   ?   ?   ?   A3      ?   bmse010098   2  
       41   ?   ?   1   1   ?   1   C41    C   13   152.72   ?   ?   1   ?   ?   ?   ?   ?   B4      ?   bmse010098   2  
       42   ?   ?   1   1   ?   1   C42    C   13   152.72   ?   ?   1   ?   ?   ?   ?   ?   B4      ?   bmse010098   2  
       43   ?   ?   1   1   ?   1   C25    C   13   168.66   ?   ?   1   ?   ?   ?   ?   ?   AcC=O   ?   bmse010098   2  
       44   ?   ?   1   1   ?   1   C26    C   13   168.66   ?   ?   1   ?   ?   ?   ?   ?   AcC=O   ?   bmse010098   2  
       45   ?   ?   1   1   ?   1   H55    H   1    0.92     ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       46   ?   ?   1   1   ?   1   H56    H   1    0.92     ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       47   ?   ?   1   1   ?   1   H57    H   1    0.92     ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       48   ?   ?   1   1   ?   1   H58    H   1    0.92     ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       49   ?   ?   1   1   ?   1   H59    H   1    0.92     ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       50   ?   ?   1   1   ?   1   H60    H   1    0.92     ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   2  
       51   ?   ?   1   1   ?   1   H61    H   1    1.41     ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       52   ?   ?   1   1   ?   1   H62    H   1    1.41     ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       53   ?   ?   1   1   ?   1   H63    H   1    1.41     ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       54   ?   ?   1   1   ?   1   H64    H   1    1.41     ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       55   ?   ?   1   1   ?   1   H65    H   1    1.41     ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       56   ?   ?   1   1   ?   1   H66    H   1    1.41     ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   2  
       57   ?   ?   1   1   ?   1   H85    H   1    1.60     ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   2  
       58   ?   ?   1   1   ?   1   H86    H   1    1.60     ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   2  
       59   ?   ?   1   1   ?   1   H87    H   1    1.60     ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   2  
       60   ?   ?   1   1   ?   1   H88    H   1    1.60     ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   2  
       61   ?   ?   1   1   ?   1   H67    H   1    2.02     ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       62   ?   ?   1   1   ?   1   H68    H   1    2.02     ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       63   ?   ?   1   1   ?   1   H69    H   1    2.02     ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       64   ?   ?   1   1   ?   1   H70    H   1    2.02     ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       65   ?   ?   1   1   ?   1   H71    H   1    2.02     ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       66   ?   ?   1   1   ?   1   H72    H   1    2.02     ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   2  
       67   ?   ?   1   1   ?   1   H89    H   1    2.51     ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   2  
       68   ?   ?   1   1   ?   1   H90    H   1    2.51     ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   2  
       69   ?   ?   1   1   ?   1   H91    H   1    2.51     ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   2  
       70   ?   ?   1   1   ?   1   H92    H   1    2.51     ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   2  
       71   ?   ?   1   1   ?   1   H101   H   1    3.42     ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   2  
       72   ?   ?   1   1   ?   1   H102   H   1    3.42     ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   2  
       73   ?   ?   1   1   ?   1   H73    H   1    3.82     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       74   ?   ?   1   1   ?   1   H74    H   1    3.82     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       75   ?   ?   1   1   ?   1   H75    H   1    3.82     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       76   ?   ?   1   1   ?   1   H76    H   1    3.82     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       77   ?   ?   1   1   ?   1   H77    H   1    3.82     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       78   ?   ?   1   1   ?   1   H78    H   1    3.82     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       79   ?   ?   1   1   ?   1   H79    H   1    3.85     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       80   ?   ?   1   1   ?   1   H80    H   1    3.85     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       81   ?   ?   1   1   ?   1   H81    H   1    3.85     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       82   ?   ?   1   1   ?   1   H82    H   1    3.85     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       83   ?   ?   1   1   ?   1   H83    H   1    3.85     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       84   ?   ?   1   1   ?   1   H84    H   1    3.85     ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   2  
       85   ?   ?   1   1   ?   1   H103   H   1    5.18     ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   2  
       86   ?   ?   1   1   ?   1   H104   H   1    5.18     ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   2  
       87   ?   ?   1   1   ?   1   H95    H   1    6.63     ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   2  
       88   ?   ?   1   1   ?   1   H96    H   1    6.63     ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   2  
       89   ?   ?   1   1   ?   1   H93    H   1    6.69     ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   2  
       90   ?   ?   1   1   ?   1   H94    H   1    6.69     ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   2  
       91   ?   ?   1   1   ?   1   H99    H   1    6.96     ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   2  
       92   ?   ?   1   1   ?   1   H100   H   1    6.96     ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   2  
       93   ?   ?   1   1   ?   1   H97    H   1    7.25     ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   2  
       94   ?   ?   1   1   ?   1   H98    H   1    7.25     ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   2  
   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   13   bmse010098   2  
       1   14   bmse010098   2  
       1   15   bmse010098   2  
       1   16   bmse010098   2  
       2   73   bmse010098   2  
       2   74   bmse010098   2  
       2   75   bmse010098   2  
       2   76   bmse010098   2  
       2   77   bmse010098   2  
       2   78   bmse010098   2  
       2   79   bmse010098   2  
       2   80   bmse010098   2  
       2   81   bmse010098   2  
       2   82   bmse010098   2  
       2   83   bmse010098   2  
       2   84   bmse010098   2  
   stop_

save_


save_assigned_chemical_shifts_3
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts_3
   _Assigned_chem_shift_list.Entry_ID                      bmse010098
   _Assigned_chem_shift_list.ID                            3
   _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       3
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_3
   _Assigned_chem_shift_list.Error_derivation_method       ?
   _Assigned_chem_shift_list.Details                       ?

   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

       4  "1D 13C"  3  $sample_3    bmse010098   3  
   stop_

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

       1  $software_1    ?   ?   bmse010098   3  
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

       1    ?   ?   1   1   ?   1   C1    C   13   13.71    ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   3  
       2    ?   ?   1   1   ?   1   C2    C   13   13.71    ?   ?   1   ?   ?   ?   ?   ?   BG      ?   bmse010098   3  
       3    ?   ?   1   1   ?   1   C3    C   13   17.81    ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   3  
       4    ?   ?   1   1   ?   1   C4    C   13   17.81    ?   ?   1   ?   ?   ?   ?   ?   G       ?   bmse010098   3  
       5    ?   ?   1   1   ?   1   C5    C   13   19.96    ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   3  
       6    ?   ?   1   1   ?   1   C6    C   13   19.96    ?   ?   1   ?   ?   ?   ?   ?   AcMe    ?   bmse010098   3  
       7    ?   ?   1   1   ?   1   C11   C   13   24.56    ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   3  
       8    ?   ?   1   1   ?   1   C12   C   13   24.56    ?   ?   1   ?   ?   ?   ?   ?   BB      ?   bmse010098   3  
       9    ?   ?   1   1   ?   1   C13   C   13   37.29    ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   3  
       10   ?   ?   1   1   ?   1   C14   C   13   37.29    ?   ?   1   ?   ?   ?   ?   ?   BA      ?   bmse010098   3  
       11   ?   ?   1   1   ?   1   C23   C   13   45.26    ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   3  
       12   ?   ?   1   1   ?   1   C24   C   13   45.26    ?   ?   1   ?   ?   ?   ?   ?   B       ?   bmse010098   3  
       13   ?   ?   1   1   ?   1   C7    C   13   55.66    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   3  
       14   ?   ?   1   1   ?   1   C8    C   13   55.66    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   3  
       15   ?   ?   1   1   ?   1   C9    C   13   56.04    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   3  
       16   ?   ?   1   1   ?   1   C10   C   13   56.04    ?   ?   4   ?   ?   ?   ?   ?   OMe     ?   bmse010098   3  
       17   ?   ?   1   1   ?   1   C39   C   13   91.15    ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   3  
       18   ?   ?   1   1   ?   1   C40   C   13   91.15    ?   ?   1   ?   ?   ?   ?   ?   A       ?   bmse010098   3  
       19   ?   ?   1   1   ?   1   C17   C   13   110.13   ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   3  
       20   ?   ?   1   1   ?   1   C18   C   13   110.13   ?   ?   1   ?   ?   ?   ?   ?   B2      ?   bmse010098   3  
       21   ?   ?   1   1   ?   1   C21   C   13   112.29   ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   3  
       22   ?   ?   1   1   ?   1   C22   C   13   112.29   ?   ?   1   ?   ?   ?   ?   ?   A2      ?   bmse010098   3  
       23   ?   ?   1   1   ?   1   C15   C   13   115.42   ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   3  
       24   ?   ?   1   1   ?   1   C16   C   13   115.42   ?   ?   1   ?   ?   ?   ?   ?   B6      ?   bmse010098   3  
       25   ?   ?   1   1   ?   1   C19   C   13   119.24   ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   3  
       26   ?   ?   1   1   ?   1   C20   C   13   119.24   ?   ?   1   ?   ?   ?   ?   ?   A6      ?   bmse010098   3  
       27   ?   ?   1   1   ?   1   C29   C   13   130.33   ?   ?   1   ?   ?   ?   ?   ?   A1      ?   bmse010098   3  
       28   ?   ?   1   1   ?   1   C30   C   13   130.33   ?   ?   1   ?   ?   ?   ?   ?   A1      ?   bmse010098   3  
       29   ?   ?   1   1   ?   1   C27   C   13   132.47   ?   ?   1   ?   ?   ?   ?   ?   B1      ?   bmse010098   3  
       30   ?   ?   1   1   ?   1   C28   C   13   132.47   ?   ?   1   ?   ?   ?   ?   ?   B1      ?   bmse010098   3  
       31   ?   ?   1   1   ?   1   C33   C   13   135.76   ?   ?   1   ?   ?   ?   ?   ?   A5      ?   bmse010098   3  
       32   ?   ?   1   1   ?   1   C34   C   13   135.76   ?   ?   1   ?   ?   ?   ?   ?   A5      ?   bmse010098   3  
       33   ?   ?   1   1   ?   1   C43   C   13   136.61   ?   ?   1   ?   ?   ?   ?   ?   A4      ?   bmse010098   3  
       34   ?   ?   1   1   ?   1   C44   C   13   136.61   ?   ?   1   ?   ?   ?   ?   ?   A4      ?   bmse010098   3  
       35   ?   ?   1   1   ?   1   C31   C   13   138.84   ?   ?   1   ?   ?   ?   ?   ?   B5      ?   bmse010098   3  
       36   ?   ?   1   1   ?   1   C32   C   13   138.84   ?   ?   1   ?   ?   ?   ?   ?   B5      ?   bmse010098   3  
       37   ?   ?   1   1   ?   1   C35   C   13   143.40   ?   ?   1   ?   ?   ?   ?   ?   B3      ?   bmse010098   3  
       38   ?   ?   1   1   ?   1   C36   C   13   143.40   ?   ?   1   ?   ?   ?   ?   ?   B3      ?   bmse010098   3  
       39   ?   ?   1   1   ?   1   C37   C   13   144.73   ?   ?   1   ?   ?   ?   ?   ?   A3      ?   bmse010098   3  
       40   ?   ?   1   1   ?   1   C38   C   13   144.73   ?   ?   1   ?   ?   ?   ?   ?   A3      ?   bmse010098   3  
       41   ?   ?   1   1   ?   1   C41   C   13   151.24   ?   ?   1   ?   ?   ?   ?   ?   B4      ?   bmse010098   3  
       42   ?   ?   1   1   ?   1   C42   C   13   151.24   ?   ?   1   ?   ?   ?   ?   ?   B4      ?   bmse010098   3  
       43   ?   ?   1   1   ?   1   C25   C   13   168.02   ?   ?   1   ?   ?   ?   ?   ?   AcC=O   ?   bmse010098   3  
       44   ?   ?   1   1   ?   1   C26   C   13   168.02   ?   ?   1   ?   ?   ?   ?   ?   AcC=O   ?   bmse010098   3  
   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   13   bmse010098   3  
       1   14   bmse010098   3  
       1   15   bmse010098   3  
       1   16   bmse010098   3  
   stop_

save_