data_bmse010249

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse010249
   _Entry.Title                         lignin_cw_compound_88
   _Entry.Version_type                  update
   _Entry.Submission_date               2009-05-26
   _Entry.Accession_date                2011-07-19
   _Entry.Last_release_date             2013-04-05
   _Entry.Original_release_date         2011-07-19
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1.0.46
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE010249
   _Entry.Details                       ?
   _Entry.BMRB_internal_directory_name  lignin_cw_compound_88

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

     1   Sally   Ralph   ?   ?   bmse010249    
     2   John    Ralph   ?   ?   bmse010249    

   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   bmse010249    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   3   bmse010249    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   60   bmse010249    
     '1H chemical shifts'    15   bmse010249    

   stop_

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

     1   .   .   2011-07-19   2009-05-26   original   Author   'Original spectra from USDA'                                                           bmse010249    
     2   .   .   2013-04-05   2009-05-26   update     BMRB     'Adding molecule category to chem_comp Details'                                        bmse010249    
     3   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse010249    
     4   .   .   2018-07-10   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse010249    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse010249
   _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.   ?   bmse010249   1    
     2   John    Ralph      ?   ?    ?   bmse010249   1    
     3   Larry   Landucci   ?   L.   ?   bmse010249   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse010249
   _Assembly.ID                    1
   _Assembly.Name                  lignin_cw_compound_88
   _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   $lignin_cw_compound_88   1   $lignin_cw_compound_88   yes   native   no   no   ?   ?   ?   bmse010249   1    

   stop_

save_

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

save_lignin_cw_compound_88
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     lignin_cw_compound_88
   _Entity.Entry_ID                         bmse010249
   _Entity.ID                               1
   _Entity.BMRB_code                        ?
   _Entity.Name                           
;
1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol
;
   _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   bmse010249   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      bmse010249
   _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   $lignin_cw_compound_88   .   n/a   'multiple natural sources'   yes   'not applicable'   n/a   .   .   Eukaryota   Viridiplantae   n/a   n/a   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse010249   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      bmse010249
   _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   $lignin_cw_compound_88   .   'chemical synthesis'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse010249   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                         bmse010249
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       BMRB
   _Chem_comp.Name                           
;
1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol
;
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        ?
   _Chem_comp.PDB_code                         ?
   _Chem_comp.InChI_code                       InChI=1S/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m1/s1
   _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                          'C20 H26 O8'
   _Chem_comp.Formula_weight                   394.41564
   _Chem_comp.Formula_mono_iso_wt_nat          394.1627678114
   _Chem_comp.Formula_mono_iso_wt_13C          414.2298645674
   _Chem_comp.Formula_mono_iso_wt_15N          394.1627678114
   _Chem_comp.Formula_mono_iso_wt_13C_15N      414.2298645674
   _Chem_comp.Image_file_name                  bmse010249.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Topo_file_name                   ?
   _Chem_comp.Topo_file_format                 ?
   _Chem_comp.Struct_file_name                 bmse010249.mol
   _Chem_comp.Struct_file_format               mol
   _Chem_comp.Stereochem_param_file_name       ?
   _Chem_comp.Details                          'b-O-4 Dimers, 3-Carbon Sidechain'
   _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

     1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol   synonym   bmse010249   1    

   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

     
;
InChI=1/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3
;
                 INCHI   na       na      bmse010249   1    
     InChI=1S/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m1/s1   INCHI   ALATIS   3.003   bmse010249   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

     1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol   Beilstein   bmse010249   1    

   stop_

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

     Canonical   CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O   bmse010249   1    
     Isomeric    CC(C1=CC(=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O   bmse010249   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.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C1    BB      C   ?   ?   ?   ?   371.9952   326.0000   ?   ?   ?   1    bmse010249   1    
     C2    BOMe    C   ?   ?   ?   ?   261.1440   326.0000   ?   ?   ?   2    bmse010249   1    
     C3    AOMe    C   ?   ?   ?   ?   316.5712   102.0000   ?   ?   ?   3    bmse010249   1    
     C4    AOMe    C   ?   ?   ?   ?   150.2928   102.0000   ?   ?   ?   4    bmse010249   1    
     C5    B6      C   ?   ?   ?   ?   344.2832   246.0000   ?   ?   ?   5    bmse010249   1    
     C6    B5      C   ?   ?   ?   ?   316.5712   230.0000   ?   ?   ?   6    bmse010249   1    
     C7    B2      C   ?   ?   ?   ?   316.5712   294.0000   ?   ?   ?   7    bmse010249   1    
     C8    A3      C   ?   ?   ?   ?   261.1440   134.0000   ?   ?   ?   8    bmse010249   1    
     C9    A5      C   ?   ?   ?   ?   205.7200   134.0000   ?   ?   ?   9    bmse010249   1    
     C10   G       C   ?   ?   ?   ?   288.8560   182.0000   ?   ?   ?   10   bmse010249   1    
     C11   BA      C   ?   ?   ?   ?   371.9952   294.0000   ?   ?   ?   11   bmse010249   1    
     C12   B1      C   ?   ?   ?   ?   344.2832   278.0000   ?   ?   ?   12   bmse010249   1    
     C13   A1      C   ?   ?   ?   ?   233.4320   150.0000   ?   ?   ?   13   bmse010249   1    
     C14   B4      C   ?   ?   ?   ?   288.8560   246.0000   ?   ?   ?   14   bmse010249   1    
     C15   B3      C   ?   ?   ?   ?   288.8560   278.0000   ?   ?   ?   15   bmse010249   1    
     C16   ?       C   ?   ?   ?   ?   261.1440   102.0000   ?   ?   ?   16   bmse010249   1    
     C17   ?       C   ?   ?   ?   ?   205.7200   102.0000   ?   ?   ?   17   bmse010249   1    
     C18   B       C   ?   ?   ?   ?   261.1440   198.0000   ?   ?   ?   18   bmse010249   1    
     C19   A       C   ?   ?   ?   ?   233.4320   182.0000   ?   ?   ?   19   bmse010249   1    
     C20   A4      C   ?   ?   ?   ?   233.4320   86.0000    ?   ?   ?   20   bmse010249   1    
     O21   ?       O   ?   ?   ?   ?   316.5712   198.0000   ?   ?   ?   21   bmse010249   1    
     O22   ?       O   ?   ?   ?   ?   399.7072   278.0000   ?   ?   ?   22   bmse010249   1    
     O23   ?       O   ?   ?   ?   ?   205.7200   198.0000   ?   ?   ?   23   bmse010249   1    
     O24   ?       O   ?   ?   ?   ?   233.4320   54.0000    ?   ?   ?   24   bmse010249   1    
     O25   ?       O   ?   ?   ?   ?   261.1440   294.0000   ?   ?   ?   25   bmse010249   1    
     O26   ?       O   ?   ?   ?   ?   288.8560   86.0000    ?   ?   ?   26   bmse010249   1    
     O27   ?       O   ?   ?   ?   ?   178.0048   86.0000    ?   ?   ?   27   bmse010249   1    
     O28   ?       O   ?   ?   ?   ?   261.1440   230.0000   ?   ?   ?   28   bmse010249   1    
     H29   BB      H   ?   ?   ?   ?   391.8352   326.0000   ?   ?   ?   29   bmse010249   1    
     H31   BB      H   ?   ?   ?   ?   371.9952   345.8400   ?   ?   ?   30   bmse010249   1    
     H30   BB      H   ?   ?   ?   ?   352.1552   326.0000   ?   ?   ?   31   bmse010249   1    
     H33   BOMe    H   ?   ?   ?   ?   280.9840   326.0000   ?   ?   ?   32   bmse010249   1    
     H32   BOMe    H   ?   ?   ?   ?   261.1440   345.8400   ?   ?   ?   33   bmse010249   1    
     H34   BOMe    H   ?   ?   ?   ?   241.3040   326.0000   ?   ?   ?   34   bmse010249   1    
     H37   A3OMe   H   ?   ?   ?   ?   326.4905   84.8177    ?   ?   ?   35   bmse010249   1    
     H36   A3OMe   H   ?   ?   ?   ?   333.7535   111.9194   ?   ?   ?   36   bmse010249   1    
     H35   A3OMe   H   ?   ?   ?   ?   306.6519   119.1823   ?   ?   ?   37   bmse010249   1    
     H38   A5OMe   H   ?   ?   ?   ?   160.2130   119.1818   ?   ?   ?   38   bmse010249   1    
     H39   A5OMe   H   ?   ?   ?   ?   133.1110   111.9202   ?   ?   ?   39   bmse010249   1    
     H40   A5OMe   H   ?   ?   ?   ?   140.3726   84.8182    ?   ?   ?   40   bmse010249   1    
     H41   ?       H   ?   ?   ?   ?   361.4652   236.0801   ?   ?   ?   41   bmse010249   1    
     H42   ?       H   ?   ?   ?   ?   316.5717   210.1600   ?   ?   ?   42   bmse010249   1    
     H43   ?       H   ?   ?   ?   ?   316.5717   313.8400   ?   ?   ?   43   bmse010249   1    
     H44   A2      H   ?   ?   ?   ?   278.3260   143.9199   ?   ?   ?   44   bmse010249   1    
     H45   A6      H   ?   ?   ?   ?   188.5380   143.9199   ?   ?   ?   45   bmse010249   1    
     H46   ?       H   ?   ?   ?   ?   276.1028   166.8020   ?   ?   ?   46   bmse010249   1    
     H47   ?       H   ?   ?   ?   ?   301.6085   166.8013   ?   ?   ?   47   bmse010249   1    
     H48   ?       H   ?   ?   ?   ?   389.1772   303.9199   ?   ?   ?   48   bmse010249   1    
     H49   ?       H   ?   ?   ?   ?   278.3260   207.9199   ?   ?   ?   49   bmse010249   1    
     H50   ?       H   ?   ?   ?   ?   216.2500   172.0801   ?   ?   ?   50   bmse010249   1    
     H51   ?       H   ?   ?   ?   ?   333.7528   188.0794   ?   ?   ?   51   bmse010249   1    
     H52   ?       H   ?   ?   ?   ?   399.7070   258.1600   ?   ?   ?   52   bmse010249   1    
     H53   ?       H   ?   ?   ?   ?   205.7202   217.8400   ?   ?   ?   53   bmse010249   1    
     H54   AOH     H   ?   ?   ?   ?   216.2501   44.0800    ?   ?   ?   54   bmse010249   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     bmse010249   1    
     C2    C2    BMRB     bmse010249   1    
     C3    C3    BMRB     bmse010249   1    
     C4    C4    BMRB     bmse010249   1    
     C5    C5    BMRB     bmse010249   1    
     C6    C6    BMRB     bmse010249   1    
     C7    C7    BMRB     bmse010249   1    
     C8    C8    BMRB     bmse010249   1    
     C9    C9    BMRB     bmse010249   1    
     C10   C10   BMRB     bmse010249   1    
     C11   C11   BMRB     bmse010249   1    
     C12   C12   BMRB     bmse010249   1    
     C13   C13   BMRB     bmse010249   1    
     C14   C14   BMRB     bmse010249   1    
     C15   C15   BMRB     bmse010249   1    
     C16   C16   BMRB     bmse010249   1    
     C17   C17   BMRB     bmse010249   1    
     C18   C18   BMRB     bmse010249   1    
     C19   C19   BMRB     bmse010249   1    
     C20   C20   BMRB     bmse010249   1    
     O21   O21   BMRB     bmse010249   1    
     O22   O22   BMRB     bmse010249   1    
     O23   O23   BMRB     bmse010249   1    
     O24   O24   BMRB     bmse010249   1    
     O25   O25   BMRB     bmse010249   1    
     O26   O26   BMRB     bmse010249   1    
     O27   O27   BMRB     bmse010249   1    
     O28   O28   BMRB     bmse010249   1    
     H29   H29   BMRB     bmse010249   1    
     H31   H30   BMRB     bmse010249   1    
     H30   H31   BMRB     bmse010249   1    
     H33   H32   BMRB     bmse010249   1    
     H32   H33   BMRB     bmse010249   1    
     H34   H34   BMRB     bmse010249   1    
     H37   H35   BMRB     bmse010249   1    
     H36   H36   BMRB     bmse010249   1    
     H35   H37   BMRB     bmse010249   1    
     H38   H38   BMRB     bmse010249   1    
     H39   H39   BMRB     bmse010249   1    
     H40   H40   BMRB     bmse010249   1    
     H41   H41   BMRB     bmse010249   1    
     H42   H42   BMRB     bmse010249   1    
     H43   H43   BMRB     bmse010249   1    
     H44   H44   BMRB     bmse010249   1    
     H45   H45   BMRB     bmse010249   1    
     H46   H46   BMRB     bmse010249   1    
     H47   H47   BMRB     bmse010249   1    
     H48   H48   BMRB     bmse010249   1    
     H49   H49   BMRB     bmse010249   1    
     H50   H50   BMRB     bmse010249   1    
     H51   H51   BMRB     bmse010249   1    
     H52   H52   BMRB     bmse010249   1    
     H53   H53   BMRB     bmse010249   1    
     H54   H54   BMRB     bmse010249   1    
     C1    C1    ALATIS   bmse010249   1    
     C2    C2    ALATIS   bmse010249   1    
     C3    C3    ALATIS   bmse010249   1    
     C4    C4    ALATIS   bmse010249   1    
     C5    C5    ALATIS   bmse010249   1    
     C6    C6    ALATIS   bmse010249   1    
     C7    C7    ALATIS   bmse010249   1    
     C8    C8    ALATIS   bmse010249   1    
     C9    C9    ALATIS   bmse010249   1    
     C10   C10   ALATIS   bmse010249   1    
     C11   C11   ALATIS   bmse010249   1    
     C12   C12   ALATIS   bmse010249   1    
     C13   C13   ALATIS   bmse010249   1    
     C14   C14   ALATIS   bmse010249   1    
     C15   C15   ALATIS   bmse010249   1    
     C16   C16   ALATIS   bmse010249   1    
     C17   C17   ALATIS   bmse010249   1    
     C18   C18   ALATIS   bmse010249   1    
     C19   C19   ALATIS   bmse010249   1    
     C20   C20   ALATIS   bmse010249   1    
     O21   O21   ALATIS   bmse010249   1    
     O22   O22   ALATIS   bmse010249   1    
     O23   O23   ALATIS   bmse010249   1    
     O24   O24   ALATIS   bmse010249   1    
     O25   O25   ALATIS   bmse010249   1    
     O26   O26   ALATIS   bmse010249   1    
     O27   O27   ALATIS   bmse010249   1    
     O28   O28   ALATIS   bmse010249   1    
     H29   H29   ALATIS   bmse010249   1    
     H31   H31   ALATIS   bmse010249   1    
     H30   H30   ALATIS   bmse010249   1    
     H33   H33   ALATIS   bmse010249   1    
     H32   H32   ALATIS   bmse010249   1    
     H34   H34   ALATIS   bmse010249   1    
     H37   H37   ALATIS   bmse010249   1    
     H36   H36   ALATIS   bmse010249   1    
     H35   H35   ALATIS   bmse010249   1    
     H38   H38   ALATIS   bmse010249   1    
     H39   H39   ALATIS   bmse010249   1    
     H40   H40   ALATIS   bmse010249   1    
     H41   H41   ALATIS   bmse010249   1    
     H42   H42   ALATIS   bmse010249   1    
     H43   H43   ALATIS   bmse010249   1    
     H44   H44   ALATIS   bmse010249   1    
     H45   H45   ALATIS   bmse010249   1    
     H46   H46   ALATIS   bmse010249   1    
     H47   H47   ALATIS   bmse010249   1    
     H48   H48   ALATIS   bmse010249   1    
     H49   H49   ALATIS   bmse010249   1    
     H50   H50   ALATIS   bmse010249   1    
     H51   H51   ALATIS   bmse010249   1    
     H52   H52   ALATIS   bmse010249   1    
     H53   H53   ALATIS   bmse010249   1    
     H54   H54   ALATIS   bmse010249   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   ?   bmse010249   1    
     2    covalent   SING   C2    O25   ?   bmse010249   1    
     3    covalent   SING   C3    O26   ?   bmse010249   1    
     4    covalent   SING   C4    O27   ?   bmse010249   1    
     5    covalent   DOUB   C5    C6    ?   bmse010249   1    
     6    covalent   SING   C5    C12   ?   bmse010249   1    
     7    covalent   SING   C6    C14   ?   bmse010249   1    
     8    covalent   DOUB   C7    C12   ?   bmse010249   1    
     9    covalent   SING   C7    C15   ?   bmse010249   1    
     10   covalent   DOUB   C8    C13   ?   bmse010249   1    
     11   covalent   SING   C8    C16   ?   bmse010249   1    
     12   covalent   SING   C9    C13   ?   bmse010249   1    
     13   covalent   DOUB   C9    C17   ?   bmse010249   1    
     14   covalent   SING   C10   C18   ?   bmse010249   1    
     15   covalent   SING   C10   O21   ?   bmse010249   1    
     16   covalent   SING   C11   C12   ?   bmse010249   1    
     17   covalent   SING   C11   O22   ?   bmse010249   1    
     18   covalent   SING   C13   C19   ?   bmse010249   1    
     19   covalent   DOUB   C14   C15   ?   bmse010249   1    
     20   covalent   SING   C14   O28   ?   bmse010249   1    
     21   covalent   SING   C15   O25   ?   bmse010249   1    
     22   covalent   DOUB   C16   C20   ?   bmse010249   1    
     23   covalent   SING   C16   O26   ?   bmse010249   1    
     24   covalent   SING   C17   C20   ?   bmse010249   1    
     25   covalent   SING   C17   O27   ?   bmse010249   1    
     26   covalent   SING   C18   C19   ?   bmse010249   1    
     27   covalent   SING   C18   O28   ?   bmse010249   1    
     28   covalent   SING   C19   O23   ?   bmse010249   1    
     29   covalent   SING   C20   O24   ?   bmse010249   1    
     30   covalent   SING   C1    H29   ?   bmse010249   1    
     31   covalent   SING   C1    H31   ?   bmse010249   1    
     32   covalent   SING   C1    H30   ?   bmse010249   1    
     33   covalent   SING   C2    H33   ?   bmse010249   1    
     34   covalent   SING   C2    H32   ?   bmse010249   1    
     35   covalent   SING   C2    H34   ?   bmse010249   1    
     36   covalent   SING   C3    H37   ?   bmse010249   1    
     37   covalent   SING   C3    H36   ?   bmse010249   1    
     38   covalent   SING   C3    H35   ?   bmse010249   1    
     39   covalent   SING   C4    H38   ?   bmse010249   1    
     40   covalent   SING   C4    H39   ?   bmse010249   1    
     41   covalent   SING   C4    H40   ?   bmse010249   1    
     42   covalent   SING   C5    H41   ?   bmse010249   1    
     43   covalent   SING   C6    H42   ?   bmse010249   1    
     44   covalent   SING   C7    H43   ?   bmse010249   1    
     45   covalent   SING   C8    H44   ?   bmse010249   1    
     46   covalent   SING   C9    H45   ?   bmse010249   1    
     47   covalent   SING   C10   H46   ?   bmse010249   1    
     48   covalent   SING   C10   H47   ?   bmse010249   1    
     49   covalent   SING   C11   H48   ?   bmse010249   1    
     50   covalent   SING   C18   H49   ?   bmse010249   1    
     51   covalent   SING   C19   H50   ?   bmse010249   1    
     52   covalent   SING   O21   H51   ?   bmse010249   1    
     53   covalent   SING   O22   H52   ?   bmse010249   1    
     54   covalent   SING   O23   H53   ?   bmse010249   1    
     55   covalent   SING   O24   H54   ?   bmse010249   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

     yes   USDA_NMR_database   88   'Compound Number'   ?   1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol   ?   'matching entry'   ?   bmse010249   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   bmse010249   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse010249
   _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   lignin_cw_compound_88   'natural abundance'   1   $lignin_cw_compound_88   ?   Solute    Saturated   ?   ?   1   ?   'Sally Ralph'   1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol   n/a   bmse010249   1    
     2   CDCl3                   ?                     1   ?                        ?   Solvent   100         ?   ?   %   ?   ?               ?                                                                                           ?     bmse010249   1    

   stop_

save_

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

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse010249
   _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   lignin_cw_compound_88   'natural abundance'   1   $lignin_cw_compound_88   ?   Solute    Saturated   ?   ?   1   ?   'Sally Ralph'   1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol   n/a   bmse010249   2    
     2   Acetone-d6              ?                     1   ?                        ?   Solvent   100         ?   ?   %   ?   ?               ?                                                                                           ?     bmse010249   2    

   stop_

save_

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

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse010249
   _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   lignin_cw_compound_88   'natural abundance'   1   $lignin_cw_compound_88   ?   Solute    Saturated   ?   ?   1   ?   'Sally Ralph'   1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol   n/a   bmse010249   3    
     2   DMSO-d6                 ?                     1   ?                        ?   Solvent   100         ?   ?   %   ?   ?               ?                                                                                           ?     bmse010249   3    

   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      bmse010249
   _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   bmse010249   1    
     temperature   297   ?   K    bmse010249   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse010249
   _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   ?   ?   bmse010249   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse010249   1    

   stop_

save_

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

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

save_Bruker_250
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_250
   _NMR_spectrometer.Entry_ID        bmse010249
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           WM
   _NMR_spectrometer.Field_strength  250

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse010249
   _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'   yes   ?   ?   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010249   1    
     2   '1D 1H'    yes   ?   ?   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010249   1    
     3   '1D 13C'   yes   ?   ?   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010249   1    
     4   '1D 13C'   yes   ?   ?   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010249   1    

   stop_

save_

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

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

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

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      bmse010249
   _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   ?   ?   ?   bmse010249   1    
     C   13   CDCl3   'solvent carbon'            ppm   77.00   internal   direct   ?             ?   ?   ?   bmse010249   1    

   stop_

save_

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

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

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

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      bmse010249
   _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   ?   ?   ?   bmse010249   2    
     C   13   Acetone-d6   'solvent methyl carbon'            ppm   29.83   internal   direct   ?             ?   ?   ?   bmse010249   2    

   stop_

save_

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

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

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

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      bmse010249
   _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   ?   ?   ?   bmse010249   3    
     C   13   DMSO-d6   'solvent methyl carbon'            ppm   39.50   internal   direct   ?             ?   ?   ?   bmse010249   3    

   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_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                     bmse010249
   _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   bmse010249   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   ?   ?   bmse010249   1    

   stop_

   loop_
      _Atom_chem_shift.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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _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   25.24    ?   ?   1   ?   ?   ?   BB     ?   bmse010249   1    
     2    1   1   1   C2    C   13   55.87    ?   ?   1   ?   ?   ?   BOMe   ?   bmse010249   1    
     3    1   1   1   C3    C   13   56.33    ?   ?   1   ?   ?   ?   AOMe   ?   bmse010249   1    
     4    1   1   1   C4    C   13   56.33    ?   ?   1   ?   ?   ?   AOMe   ?   bmse010249   1    
     5    1   1   1   C10   C   13   61.04    ?   ?   1   ?   ?   ?   G      ?   bmse010249   1    
     6    1   1   1   C11   C   13   69.95    ?   ?   1   ?   ?   ?   BA     ?   bmse010249   1    
     7    1   1   1   C19   C   13   74.12    ?   ?   1   ?   ?   ?   A      ?   bmse010249   1    
     8    1   1   1   C18   C   13   89.03    ?   ?   1   ?   ?   ?   B      ?   bmse010249   1    
     9    1   1   1   C8    C   13   103.79   ?   ?   1   ?   ?   ?   A2     ?   bmse010249   1    
     10   1   1   1   C9    C   13   103.79   ?   ?   1   ?   ?   ?   A6     ?   bmse010249   1    
     11   1   1   1   C7    C   13   109.30   ?   ?   1   ?   ?   ?   B2     ?   bmse010249   1    
     12   1   1   1   C6    C   13   118.40   ?   ?   1   ?   ?   ?   B5     ?   bmse010249   1    
     13   1   1   1   C5    C   13   120.27   ?   ?   1   ?   ?   ?   B6     ?   bmse010249   1    
     14   1   1   1   C13   C   13   130.71   ?   ?   1   ?   ?   ?   A1     ?   bmse010249   1    
     15   1   1   1   C20   C   13   134.56   ?   ?   1   ?   ?   ?   A4     ?   bmse010249   1    
     16   1   1   1   C12   C   13   142.02   ?   ?   1   ?   ?   ?   B1     ?   bmse010249   1    
     17   1   1   1   C14   C   13   146.66   ?   ?   1   ?   ?   ?   B4     ?   bmse010249   1    
     18   1   1   1   C8    C   13   147.09   ?   ?   1   ?   ?   ?   A3     ?   bmse010249   1    
     19   1   1   1   C9    C   13   147.09   ?   ?   1   ?   ?   ?   A5     ?   bmse010249   1    
     20   1   1   1   C15   C   13   150.99   ?   ?   1   ?   ?   ?   B3     ?   bmse010249   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_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                     bmse010249
   _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   bmse010249   2    
     3   '1D 13C'   2   $sample_2   bmse010249   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   ?   ?   bmse010249   2    

   stop_

   loop_
      _Atom_chem_shift.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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _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   26.23    ?   ?   1   ?   ?   ?   BB      ?   bmse010249   2    
     2    1   1   1   C2    C   13   56.27    ?   ?   1   ?   ?   ?   BOMe    ?   bmse010249   2    
     3    1   1   1   C3    C   13   56.59    ?   ?   1   ?   ?   ?   AOMe    ?   bmse010249   2    
     4    1   1   1   C4    C   13   56.59    ?   ?   1   ?   ?   ?   AOMe    ?   bmse010249   2    
     5    1   1   1   C10   C   13   61.94    ?   ?   1   ?   ?   ?   G       ?   bmse010249   2    
     6    1   1   1   C11   C   13   69.73    ?   ?   1   ?   ?   ?   BA      ?   bmse010249   2    
     7    1   1   1   C19   C   13   74.05    ?   ?   1   ?   ?   ?   A       ?   bmse010249   2    
     8    1   1   1   C18   C   13   88.50    ?   ?   1   ?   ?   ?   B       ?   bmse010249   2    
     9    1   1   1   C8    C   13   105.36   ?   ?   1   ?   ?   ?   A2      ?   bmse010249   2    
     10   1   1   1   C9    C   13   105.36   ?   ?   1   ?   ?   ?   A6      ?   bmse010249   2    
     11   1   1   1   C7    C   13   110.58   ?   ?   1   ?   ?   ?   B2      ?   bmse010249   2    
     12   1   1   1   C6    C   13   118.65   ?   ?   1   ?   ?   ?   B5      ?   bmse010249   2    
     13   1   1   1   C5    C   13   119.45   ?   ?   1   ?   ?   ?   B6      ?   bmse010249   2    
     14   1   1   1   C13   C   13   132.80   ?   ?   1   ?   ?   ?   A1      ?   bmse010249   2    
     15   1   1   1   C20   C   13   136.12   ?   ?   1   ?   ?   ?   A4      ?   bmse010249   2    
     16   1   1   1   C12   C   13   142.85   ?   ?   1   ?   ?   ?   B1      ?   bmse010249   2    
     17   1   1   1   C14   C   13   148.27   ?   ?   1   ?   ?   ?   B4      ?   bmse010249   2    
     18   1   1   1   C8    C   13   148.38   ?   ?   1   ?   ?   ?   A3      ?   bmse010249   2    
     19   1   1   1   C9    C   13   148.38   ?   ?   1   ?   ?   ?   A5      ?   bmse010249   2    
     20   1   1   1   C15   C   13   151.38   ?   ?   1   ?   ?   ?   B3      ?   bmse010249   2    
     21   1   1   1   H29   H   1    1.38     ?   ?   1   ?   ?   ?   BB      ?   bmse010249   2    
     22   1   1   1   H31   H   1    1.38     ?   ?   1   ?   ?   ?   BB      ?   bmse010249   2    
     23   1   1   1   H30   H   1    1.38     ?   ?   1   ?   ?   ?   BB      ?   bmse010249   2    
     24   1   1   1   H33   H   1    3.87     ?   ?   1   ?   ?   ?   BOMe    ?   bmse010249   2    
     25   1   1   1   H32   H   1    3.87     ?   ?   1   ?   ?   ?   BOMe    ?   bmse010249   2    
     26   1   1   1   H34   H   1    3.87     ?   ?   1   ?   ?   ?   BOMe    ?   bmse010249   2    
     27   1   1   1   H37   H   1    3.80     ?   ?   1   ?   ?   ?   A3OMe   ?   bmse010249   2    
     28   1   1   1   H36   H   1    3.80     ?   ?   1   ?   ?   ?   A3OMe   ?   bmse010249   2    
     29   1   1   1   H35   H   1    3.80     ?   ?   1   ?   ?   ?   A3OMe   ?   bmse010249   2    
     30   1   1   1   H38   H   1    3.80     ?   ?   1   ?   ?   ?   A5OMe   ?   bmse010249   2    
     31   1   1   1   H39   H   1    3.80     ?   ?   1   ?   ?   ?   A5OMe   ?   bmse010249   2    
     32   1   1   1   H40   H   1    3.80     ?   ?   1   ?   ?   ?   A5OMe   ?   bmse010249   2    
     33   1   1   1   H54   H   1    4.50     ?   ?   1   ?   ?   ?   AOH     ?   bmse010249   2    
     34   1   1   1   H44   H   1    6.77     ?   ?   1   ?   ?   ?   A2      ?   bmse010249   2    
     35   1   1   1   H45   H   1    6.77     ?   ?   1   ?   ?   ?   A6      ?   bmse010249   2    

   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_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                     bmse010249
   _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   bmse010249   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   ?   ?   bmse010249   3    

   stop_

   loop_
      _Atom_chem_shift.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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _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   25.84    ?   ?   1   ?   ?   ?   BB     ?   bmse010249   3    
     2    1   1   1   C2    C   13   55.44    ?   ?   1   ?   ?   ?   BOMe   ?   bmse010249   3    
     3    1   1   1   C3    C   13   55.73    ?   ?   1   ?   ?   ?   AOMe   ?   bmse010249   3    
     4    1   1   1   C4    C   13   55.73    ?   ?   1   ?   ?   ?   AOMe   ?   bmse010249   3    
     5    1   1   1   C10   C   13   59.99    ?   ?   1   ?   ?   ?   G      ?   bmse010249   3    
     6    1   1   1   C11   C   13   67.80    ?   ?   1   ?   ?   ?   BA     ?   bmse010249   3    
     7    1   1   1   C19   C   13   70.87    ?   ?   1   ?   ?   ?   A      ?   bmse010249   3    
     8    1   1   1   C18   C   13   84.39    ?   ?   1   ?   ?   ?   B      ?   bmse010249   3    
     9    1   1   1   C8    C   13   104.06   ?   ?   1   ?   ?   ?   A2     ?   bmse010249   3    
     10   1   1   1   C9    C   13   104.06   ?   ?   1   ?   ?   ?   A6     ?   bmse010249   3    
     11   1   1   1   C7    C   13   109.65   ?   ?   1   ?   ?   ?   B2     ?   bmse010249   3    
     12   1   1   1   C6    C   13   115.29   ?   ?   1   ?   ?   ?   B5     ?   bmse010249   3    
     13   1   1   1   C5    C   13   117.20   ?   ?   1   ?   ?   ?   B6     ?   bmse010249   3    
     14   1   1   1   C13   C   13   131.93   ?   ?   1   ?   ?   ?   A1     ?   bmse010249   3    
     15   1   1   1   C20   C   13   134.24   ?   ?   1   ?   ?   ?   A4     ?   bmse010249   3    
     16   1   1   1   C12   C   13   140.36   ?   ?   1   ?   ?   ?   B1     ?   bmse010249   3    
     17   1   1   1   C14   C   13   146.73   ?   ?   1   ?   ?   ?   B4     ?   bmse010249   3    
     18   1   1   1   C8    C   13   147.30   ?   ?   1   ?   ?   ?   A3     ?   bmse010249   3    
     19   1   1   1   C9    C   13   147.30   ?   ?   1   ?   ?   ?   A5     ?   bmse010249   3    
     20   1   1   1   C15   C   13   149.23   ?   ?   1   ?   ?   ?   B3     ?   bmse010249   3    

   stop_

save_