data_bmst000165

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmst000165
   _Entry.Title                         6_phosphogluconic_acid
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2011-09-14
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     'NMR STAR v3.1'
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   theoretical
   _Entry.Details                       ?
   _Entry.BMRB_internal_directory_name  6_phosphogluconic_acid

   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   William   Westler   M.   ?   bmst000165    
     2   John      Markley   L.   ?   bmst000165    

   stop_

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

     1   metabolics   'Madison Metabolomics Consortium'   MMC   bmst000165    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     other_data_list   1   bmst000165    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     'theoretical chemical shifts'   1   bmst000165    

   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   .   .   2006-02-23   2006-02-23   original   BMRB   'Original theoretical calculations from NMRFAM'                                                   bmst000165    
     2   .   .   2008-11-18   2008-11-18   update     BMRB   'updated the file to match latest NMR STAR dictionary'                                            bmst000165    
     3   .   .   2008-11-25   2008-11-25   update     BMRB   'fixed enumerations: N should be no'                                                              bmst000165    
     4   .   .   2010-09-16   2010-09-16   update     BMRB   'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts'   bmst000165    
     5   .   .   2011-09-14   2011-09-14   update     BMRB   'Partially brought up to date with latest Dictionary'                                             bmst000165    
     6   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'              bmst000165    

   stop_

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

     1   .   .   nmr/set01/6_phosphogluconic_acid_3638_opt.pdb      x-chemical/x-pdb   'Name of the file containing the atomic coordinates'            bmst000165    
     2   .   .   nmr/set01/6_phosphogluconic_acid_3638.g03.shifts   text/plain         'Name of the file containing theoretical chemical shift data'   bmst000165    

   stop_

save_

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

save_citations
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citations
   _Citation.Entry_ID      bmst000165
   _Citation.ID            1
   _Citation.Class         'reference citation'
   _Citation.PubMed_ID     18940862
   _Citation.Title         'Database resources of the National Center for Biotechnology Information.'
   _Citation.Status        published
   _Citation.Type          internet
   _Citation.WWW_URL       http://pubchem.ncbi.nlm.nih.gov/
   _Citation.Year          2006
   _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    D.   Wheeler      D.   L.   ?   bmst000165   1    
     2    T.   Barrett      T.   ?    ?   bmst000165   1    
     3    D.   Benson       D.   A.   ?   bmst000165   1    
     4    S.   Bryant       S.   H.   ?   bmst000165   1    
     5    K.   Canese       K.   ?    ?   bmst000165   1    
     6    V.   Chetvenin    V.   ?    ?   bmst000165   1    
     7    D.   Church       D.   M.   ?   bmst000165   1    
     8    M.   DiCuccio     M.   ?    ?   bmst000165   1    
     9    R.   Edgar        R.   ?    ?   bmst000165   1    
     10   S.   Federhen     S.   ?    ?   bmst000165   1    
     11   L.   Geer         L.   Y.   ?   bmst000165   1    
     12   W.   Helmberg     W.   ?    ?   bmst000165   1    
     13   Y.   Kapustin     Y.   ?    ?   bmst000165   1    
     14   D.   Kenton       D.   L.   ?   bmst000165   1    
     15   O.   Khovayko     O.   ?    ?   bmst000165   1    
     16   D.   Lipman       D.   J.   ?   bmst000165   1    
     17   T.   Madden       T.   L.   ?   bmst000165   1    
     18   D.   Maglott      D.   R.   ?   bmst000165   1    
     19   J.   Ostell       J.   ?    ?   bmst000165   1    
     20   K.   Pruitt       K.   D.   ?   bmst000165   1    
     21   G.   Schuler      G.   D.   ?   bmst000165   1    
     22   L.   Schriml      L.   M.   ?   bmst000165   1    
     23   E.   Sequeira     E.   ?    ?   bmst000165   1    
     24   S.   Sherry       S.   T.   ?   bmst000165   1    
     25   K.   Sirotkin     K.   ?    ?   bmst000165   1    
     26   A.   Souvorov     A.   ?    ?   bmst000165   1    
     27   G.   Starchenko   G.   ?    ?   bmst000165   1    
     28   T.   Suzek        T.   O.   ?   bmst000165   1    
     29   R.   Tatusov      R.   ?    ?   bmst000165   1    
     30   T.   Tatusova     T.   A.   ?   bmst000165   1    
     31   L.   Bagner       L.   ?    ?   bmst000165   1    
     32   E.   Yaschenko    E.   ?    ?   bmst000165   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmst000165
   _Assembly.ID                    1
   _Assembly.Name                  ASSEMBLY_NAME
   _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   ENT_NAME   1   $6_phosphogluconic_acid   yes   native   no   no   ?   ?   ?   bmst000165   1    

   stop_

save_

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

save_6_phosphogluconic_acid
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     6_phosphogluconic_acid
   _Entity.Entry_ID                         bmst000165
   _Entity.ID                               1
   _Entity.BMRB_code                        ?
   _Entity.Name                             '6-Phosphogluconic acid'
   _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   bmst000165   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                         bmst000165
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             '6-Phosphogluconic acid'
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        ?
   _Chem_comp.PDB_code                         ?
   _Chem_comp.InChI_code                     
;
InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H
;
   _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                         no
   _Chem_comp.Formula                          'C6 H13 O10 P'
   _Chem_comp.Formula_weight                   276.1351810000
   _Chem_comp.Formula_mono_iso_wt_nat          276.024633148
   _Chem_comp.Formula_mono_iso_wt_13C          282.044762175
   _Chem_comp.Formula_mono_iso_wt_15N          276.024633148
   _Chem_comp.Formula_mono_iso_wt_13C_15N      282.044762175
   _Chem_comp.Image_file_name                  bmst000165.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Topo_file_name                   ?
   _Chem_comp.Topo_file_format                 ?
   _Chem_comp.Struct_file_name                 bmst000165.mol
   _Chem_comp.Struct_file_format               mol
   _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

     'D-Gluconic acid 6-(dihydrogen phosphate)'   synonym   bmst000165   1    
     6-Phospho-D-gluconate                        synonym   bmst000165   1    
     6-Phosphogluconate                           synonym   bmst000165   1    
     'Gluconic acid-6-phosphate'                  synonym   bmst000165   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

     '(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid'   IUPAC   bmst000165   1    

   stop_

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

     Isomeric    C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O   bmst000165   1    
     Canonical   C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O                    bmst000165   1    

   stop_

   loop_
      _Chem_comp_atom.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    C   ?   ?   ?   ?   3.4030    -0.2500   3.248    -3.267   -0.419   1    bmst000165   1    
     C2    C   ?   ?   ?   ?   4.2690    0.2500    3.012    -1.797   -0.064   2    bmst000165   1    
     C3    C   ?   ?   ?   ?   5.1350    -0.2500   1.526    -1.569   0.296    3    bmst000165   1    
     C4    C   ?   ?   ?   ?   6.0010    0.2500    1.054    -0.106   0.115    4    bmst000165   1    
     C5    C   ?   ?   ?   ?   6.8671    -0.2500   -0.477   -0.055   -0.033   5    bmst000165   1    
     C6    C   ?   ?   ?   ?   7.7331    0.2500    -0.978   1.381    -0.102   6    bmst000165   1    
     O7    O   ?   ?   ?   ?   2.5369    0.2500    4.324    -3.777   0.237    7    bmst000165   1    
     O8    O   ?   ?   ?   ?   3.4030    -1.2500   2.596    -3.899   -1.213   8    bmst000165   1    
     O9    O   ?   ?   ?   ?   4.2690    1.2500    3.800    -1.362   1.035    9    bmst000165   1    
     O10   O   ?   ?   ?   ?   5.1350    -1.2500   1.322    -1.965   1.652    10   bmst000165   1    
     O11   O   ?   ?   ?   ?   6.0010    1.2500    1.478    0.706    1.196    11   bmst000165   1    
     O12   O   ?   ?   ?   ?   6.8671    -1.2500   -0.802   -0.756   -1.226   12   bmst000165   1    
     O13   O   ?   ?   ?   ?   8.5991    -0.2500   -2.416   1.290    -0.306   13   bmst000165   1    
     P14   P   ?   ?   ?   ?   9.4651    0.2500    -3.363   2.576    -0.327   14   bmst000165   1    
     O15   O   ?   ?   ?   ?   8.9651    1.1160    -4.790   2.264    -0.529   15   bmst000165   1    
     O16   O   ?   ?   ?   ?   10.3312   0.7500    -2.613   3.493    -1.423   16   bmst000165   1    
     O17   O   ?   ?   ?   ?   9.9651    -0.6160   -3.051   3.391    1.045    17   bmst000165   1    
     H18   H   ?   ?   ?   ?   4.8059    0.5600    3.255    -1.226   -0.973   18   bmst000165   1    
     H19   H   ?   ?   ?   ?   5.6719    -0.5600   0.918    -2.209   -0.348   19   bmst000165   1    
     H20   H   ?   ?   ?   ?   6.5380    0.5600    1.492    0.316    -0.797   20   bmst000165   1    
     H21   H   ?   ?   ?   ?   6.3301    -0.5600   -0.935   -0.543   0.843    21   bmst000165   1    
     H22   H   ?   ?   ?   ?   8.1316    0.7249    -0.537   1.906    -0.955   22   bmst000165   1    
     H23   H   ?   ?   ?   ?   7.3346    0.7249    -0.767   1.924    0.821    23   bmst000165   1    
     H24   H   ?   ?   ?   ?   2.0000    -0.0600   4.429    -4.699   -0.065   24   bmst000165   1    
     H25   H   ?   ?   ?   ?   3.7321    1.5600    4.599    -1.912   1.071    25   bmst000165   1    
     H26   H   ?   ?   ?   ?   4.5981    -1.5600   2.198    -1.856   2.073    26   bmst000165   1    
     H27   H   ?   ?   ?   ?   6.5380    1.5600    1.330    0.158    1.989    27   bmst000165   1    
     H28   H   ?   ?   ?   ?   7.4040    -1.5600   -1.760   -0.659   -1.356   28   bmst000165   1    
     H29   H   ?   ?   ?   ?   10.8681   0.4400    -3.099   4.316    -1.595   29   bmst000165   1    
     H30   H   ?   ?   ?   ?   9.6551    -1.1530   -3.769   3.234    1.681    30   bmst000165   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    ?   bmst000165   1    
     C2    C2    ?   bmst000165   1    
     C3    C3    ?   bmst000165   1    
     C4    C4    ?   bmst000165   1    
     C5    C5    ?   bmst000165   1    
     C6    C6    ?   bmst000165   1    
     O7    O7    ?   bmst000165   1    
     O8    O8    ?   bmst000165   1    
     O9    O9    ?   bmst000165   1    
     O10   O10   ?   bmst000165   1    
     O11   O11   ?   bmst000165   1    
     O12   O12   ?   bmst000165   1    
     O13   O13   ?   bmst000165   1    
     P14   P14   ?   bmst000165   1    
     O15   O15   ?   bmst000165   1    
     O16   O16   ?   bmst000165   1    
     O17   O17   ?   bmst000165   1    
     H18   H18   ?   bmst000165   1    
     H19   H19   ?   bmst000165   1    
     H20   H20   ?   bmst000165   1    
     H21   H21   ?   bmst000165   1    
     H22   H22   ?   bmst000165   1    
     H23   H23   ?   bmst000165   1    
     H24   H24   ?   bmst000165   1    
     H25   H25   ?   bmst000165   1    
     H26   H26   ?   bmst000165   1    
     H27   H27   ?   bmst000165   1    
     H28   H28   ?   bmst000165   1    
     H29   H29   ?   bmst000165   1    
     H30   H30   ?   bmst000165   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    C2    ?   bmst000165   1    
     2    covalent   SING   C1    O7    ?   bmst000165   1    
     3    covalent   DOUB   C1    O8    ?   bmst000165   1    
     4    covalent   SING   C2    C3    ?   bmst000165   1    
     5    covalent   SING   C2    O9    ?   bmst000165   1    
     6    covalent   SING   C2    H18   ?   bmst000165   1    
     7    covalent   SING   C3    C4    ?   bmst000165   1    
     8    covalent   SING   C3    O10   ?   bmst000165   1    
     9    covalent   SING   C3    H19   ?   bmst000165   1    
     10   covalent   SING   C4    C5    ?   bmst000165   1    
     11   covalent   SING   C4    O11   ?   bmst000165   1    
     12   covalent   SING   C4    H20   ?   bmst000165   1    
     13   covalent   SING   C5    C6    ?   bmst000165   1    
     14   covalent   SING   C5    O12   ?   bmst000165   1    
     15   covalent   SING   C5    H21   ?   bmst000165   1    
     16   covalent   SING   C6    O13   ?   bmst000165   1    
     17   covalent   SING   C6    H22   ?   bmst000165   1    
     18   covalent   SING   C6    H23   ?   bmst000165   1    
     19   covalent   SING   O7    H24   ?   bmst000165   1    
     20   covalent   SING   O9    H25   ?   bmst000165   1    
     21   covalent   SING   O10   H26   ?   bmst000165   1    
     22   covalent   SING   O11   H27   ?   bmst000165   1    
     23   covalent   SING   O12   H28   ?   bmst000165   1    
     24   covalent   SING   O13   P14   ?   bmst000165   1    
     25   covalent   DOUB   P14   O15   ?   bmst000165   1    
     26   covalent   SING   P14   O16   ?   bmst000165   1    
     27   covalent   SING   P14   O17   ?   bmst000165   1    
     28   covalent   SING   O16   H29   ?   bmst000165   1    
     29   covalent   SING   O17   H30   ?   bmst000165   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          668246      sid                 ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   PubChem          91493       cid                 ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   PubChem          3638        sid                 ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   KEGG             C00345      'compound ID'       ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   'CAS Registry'   2464-13-3   'registry number'   ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   'CAS Registry'   921-62-0    'registry number'   ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   CHEBI            16863       ?                   ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    
     no   EINECS           213-069-9   ?                   ?   '6-Phosphogluconic acid'   ?   'matching entry'   ?   bmst000165   1    

   stop_

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

     1   $citations   bmst000165   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmst000165
   _Software.ID            1
   _Software.Name          Gaussian
   _Software.Version       ?
   _Software.Details       ?

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

     'Gaussian, Inc.'   ?   http://www.gaussian.com/home.htm   bmst000165   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'geometry optimization'        bmst000165   1    
     'chemical shift calculation'   bmst000165   1    

   stop_

save_

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

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

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

save_chem_shift_reference
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference
   _Chem_shift_reference.Entry_ID      bmst000165
   _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.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    TMS                  'methyl protons'   ppm   0.00   na   direct   ?   bmst000165   1    
     C   13   TMS                  'methyl carbons'   ppm   0.00   na   direct   ?   bmst000165   1    
     N   15   'ammonia pentamer'   nitrogen           ppm   0.00   na   direct   ?   bmst000165   1    
     P   31   'phosphoric acid'    phosphorus         ppm   0.00   na   direct   ?   bmst000165   1    

   stop_

save_

save_chem_shifts_calc_type
   _Chem_shifts_calc_type.Sf_category                      chem_shifts_calc_type
   _Chem_shifts_calc_type.Sf_framecode                     chem_shifts_calc_type
   _Chem_shifts_calc_type.Entry_ID                         bmst000165
   _Chem_shifts_calc_type.ID                               1
   _Chem_shifts_calc_type.Calculation_level                'Density Functional Theory'
   _Chem_shifts_calc_type.Quantum_mechanical_method        GIAO
   _Chem_shifts_calc_type.Quantum_mechanical_theory_level  B3LYP
   _Chem_shifts_calc_type.Quantum_mechanical_basis_set     3-21g**
   _Chem_shifts_calc_type.Chem_shift_nucleus               ?
   _Chem_shifts_calc_type.Chem_shift_reference_ID          1
   _Chem_shifts_calc_type.Chem_shift_reference_label       $chem_shift_reference
   _Chem_shifts_calc_type.Details                        
;
Theoretical Chemical shift referencing and correction:

1H chemical shifts
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.
 
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963

13C chemical shifts:
	Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of TMS was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for TMS.
	To correct for biases arising from the applied level of theory, especially the 
    bias from the small basis set size, a linear regression analysis of theoretical 
    versus experimental chemical shifts was used. The slope and intercept from this 
    regression was used to correct the calculated chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of TMS and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85


15N chemical shifts:
	A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of NH3_5 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	A series of small organic molecules were optimized and the chemical 
shieldings were calculated in the same manner as that for NH3_5.
	To correct for biases arising from the applied level of theory, especially 
the bias from the small basis set size, a linear regression analysis was used. 
The slope and intercept from this regression was used to correct the calculated 
chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of NH3_5 and applying the slope and intercept 
corrections obtained from the regression analysis.

Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088

31P chemical shifts:
	Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* 
level of theory.
	The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* 
level of theory using the GIAO method.
	The chemical shielding of H3PO4 was used as the reference (0 ppm) to 
obtain all other chemical shifts.
	No correction for linear bias or offset was applied to calculated 
31P chemical shifts. 

The chemical shift was calculated by subtracting the chemical shielding value 
of the compound of interest from that of H3PO4.

Shift=(H3PO4_shielding - shielding)
;

   loop_
      _Chem_shifts_calc_software.Software_ID
      _Chem_shifts_calc_software.Software_label
      _Chem_shifts_calc_software.Entry_ID
      _Chem_shifts_calc_software.Chem_shifts_calc_type_ID

     1   $software_1   bmst000165   1    

   stop_

save_

    #################################
    #  Theoretical chemical shifts  #
    #################################

save_theoretical_chem_shifts
   _Theoretical_chem_shift_list.Sf_category                       theoretical_chem_shifts
   _Theoretical_chem_shift_list.Sf_framecode                      theoretical_chem_shifts
   _Theoretical_chem_shift_list.Entry_ID                          bmst000165
   _Theoretical_chem_shift_list.ID                                1
   _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID          1
   _Theoretical_chem_shift_list.Chem_shifts_calc_type_label       $chem_shifts_calc_type
   _Theoretical_chem_shift_list.Model_atomic_coordinates_ID       1
   _Theoretical_chem_shift_list.Model_atomic_coordinates_label    $conformer_family_coord_set_1
   _Theoretical_chem_shift_list.Fermi_contact_spin_density_units  ?
   _Theoretical_chem_shift_list.Chem_shift_1H_err                 ?
   _Theoretical_chem_shift_list.Chem_shift_2H_err                 ?
   _Theoretical_chem_shift_list.Chem_shift_13C_err                ?
   _Theoretical_chem_shift_list.Chem_shift_15N_err                ?
   _Theoretical_chem_shift_list.Chem_shift_19F_err                ?
   _Theoretical_chem_shift_list.Chem_shift_31P_err                ?
   _Theoretical_chem_shift_list.Details                           ?
   _Theoretical_chem_shift_list.Text_data_format                  ?
   _Theoretical_chem_shift_list.Text_data                         ?

   loop_
      _Theoretical_chem_shift.ID
      _Theoretical_chem_shift.Entity_assembly_ID
      _Theoretical_chem_shift.Entity_ID
      _Theoretical_chem_shift.Comp_index_ID
      _Theoretical_chem_shift.Comp_ID
      _Theoretical_chem_shift.Atom_ID
      _Theoretical_chem_shift.Atom_type
      _Theoretical_chem_shift.Fermi_contact_spin_density
      _Theoretical_chem_shift.Val
      _Theoretical_chem_shift.Val_err
      _Theoretical_chem_shift.Auth_seq_ID
      _Theoretical_chem_shift.Auth_comp_ID
      _Theoretical_chem_shift.Auth_atom_ID
      _Theoretical_chem_shift.Entry_ID
      _Theoretical_chem_shift.Theoretical_chem_shift_list_ID

     1    1   1   1   1   C1    C   ?   183.554   ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     2    1   1   1   1   C2    C   ?   80.518    ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     3    1   1   1   1   C3    C   ?   71.264    ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     4    1   1   1   1   C4    C   ?   77.881    ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     5    1   1   1   1   C5    C   ?   75.220    ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     6    1   1   1   1   C6    C   ?   78.274    ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     7    1   1   1   1   P14   P   ?   -0.924    ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     8    1   1   1   1   H18   H   ?   5.171     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     9    1   1   1   1   H19   H   ?   5.626     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     10   1   1   1   1   H20   H   ?   4.245     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     11   1   1   1   1   H21   H   ?   4.921     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     12   1   1   1   1   H22   H   ?   5.253     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     13   1   1   1   1   H23   H   ?   5.677     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     14   1   1   1   1   H24   H   ?   6.681     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     15   1   1   1   1   H25   H   ?   2.589     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     16   1   1   1   1   H26   H   ?   3.559     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     17   1   1   1   1   H27   H   ?   1.928     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     18   1   1   1   1   H28   H   ?   2.356     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     19   1   1   1   1   H29   H   ?   3.686     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    
     20   1   1   1   1   H30   H   ?   3.554     ?   6_phosphogluconic_acid   ?   ?   bmst000165   1    

   stop_

save_

    #####################################
    #  Conformer family coordinate set  #
    #####################################

save_conformer_family_coord_set_1
   _Conformer_family_coord_set.Sf_category   conformer_family_coord_set
   _Conformer_family_coord_set.Sf_framecode  conformer_family_coord_set_1
   _Conformer_family_coord_set.Entry_ID      bmst000165
   _Conformer_family_coord_set.ID            1
   _Conformer_family_coord_set.Details       ?

   loop_
      _Conformer_family_software.Software_ID
      _Conformer_family_software.Software_label
      _Conformer_family_software.Entry_ID
      _Conformer_family_software.Conformer_family_coord_set_ID

     1   $software_1   bmst000165   1    

   stop_

   loop_
      _Atom_site.Model_ID
      _Atom_site.ID
      _Atom_site.Label_entity_assembly_ID
      _Atom_site.Label_entity_ID
      _Atom_site.Label_comp_index_ID
      _Atom_site.Label_comp_ID
      _Atom_site.Label_atom_ID
      _Atom_site.Auth_seq_ID
      _Atom_site.Auth_comp_ID
      _Atom_site.Auth_atom_ID
      _Atom_site.Type_symbol
      _Atom_site.Cartn_x
      _Atom_site.Cartn_y
      _Atom_site.Cartn_z
      _Atom_site.Entry_ID
      _Atom_site.Conformer_family_coord_set_ID

     1   1    1   1   1   1   C1    1   1   C1    C   3.248    -3.267   -0.419   bmst000165   1    
     1   2    1   1   1   1   C2    1   1   C2    C   3.012    -1.797   -0.064   bmst000165   1    
     1   3    1   1   1   1   C3    1   1   C3    C   1.526    -1.569   0.296    bmst000165   1    
     1   4    1   1   1   1   C4    1   1   C4    C   1.054    -0.106   0.115    bmst000165   1    
     1   5    1   1   1   1   C5    1   1   C5    C   -0.477   -0.055   -0.033   bmst000165   1    
     1   6    1   1   1   1   C6    1   1   C6    C   -0.978   1.381    -0.102   bmst000165   1    
     1   7    1   1   1   1   O7    1   1   O7    O   4.324    -3.777   0.237    bmst000165   1    
     1   8    1   1   1   1   O8    1   1   O8    O   2.596    -3.899   -1.213   bmst000165   1    
     1   9    1   1   1   1   O9    1   1   O9    O   3.800    -1.362   1.035    bmst000165   1    
     1   10   1   1   1   1   O10   1   1   O10   O   1.322    -1.965   1.652    bmst000165   1    
     1   11   1   1   1   1   O11   1   1   O11   O   1.478    0.706    1.196    bmst000165   1    
     1   12   1   1   1   1   O12   1   1   O12   O   -0.802   -0.756   -1.226   bmst000165   1    
     1   13   1   1   1   1   O13   1   1   O13   O   -2.416   1.290    -0.306   bmst000165   1    
     1   14   1   1   1   1   P14   1   1   P14   P   -3.363   2.576    -0.327   bmst000165   1    
     1   15   1   1   1   1   O15   1   1   O15   O   -4.790   2.264    -0.529   bmst000165   1    
     1   16   1   1   1   1   O16   1   1   O16   O   -2.613   3.493    -1.423   bmst000165   1    
     1   17   1   1   1   1   O17   1   1   O17   O   -3.051   3.391    1.045    bmst000165   1    
     1   18   1   1   1   1   H18   1   1   H18   H   3.255    -1.226   -0.973   bmst000165   1    
     1   19   1   1   1   1   H19   1   1   H19   H   0.918    -2.209   -0.348   bmst000165   1    
     1   20   1   1   1   1   H20   1   1   H20   H   1.492    0.316    -0.797   bmst000165   1    
     1   21   1   1   1   1   H21   1   1   H21   H   -0.935   -0.543   0.843    bmst000165   1    
     1   22   1   1   1   1   H22   1   1   H22   H   -0.537   1.906    -0.955   bmst000165   1    
     1   23   1   1   1   1   H23   1   1   H23   H   -0.767   1.924    0.821    bmst000165   1    
     1   24   1   1   1   1   H24   1   1   H24   H   4.429    -4.699   -0.065   bmst000165   1    
     1   25   1   1   1   1   H25   1   1   H25   H   4.599    -1.912   1.071    bmst000165   1    
     1   26   1   1   1   1   H26   1   1   H26   H   2.198    -1.856   2.073    bmst000165   1    
     1   27   1   1   1   1   H27   1   1   H27   H   1.330    0.158    1.989    bmst000165   1    
     1   28   1   1   1   1   H28   1   1   H28   H   -1.760   -0.659   -1.356   bmst000165   1    
     1   29   1   1   1   1   H29   1   1   H29   H   -3.099   4.316    -1.595   bmst000165   1    
     1   30   1   1   1   1   H30   1   1   H30   H   -3.769   3.234    1.681    bmst000165   1    

   stop_

save_
