data_bmse000903

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000903
   _Entry.Title                         D_sorbose
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-02-28
   _Entry.Accession_date                2012-02-28
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2012-02-28
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1.1.21
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000903
   _Entry.BMRB_internal_directory_name  D_sorbose

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

     1   Francisca   Jofre      F.   ?    bmse000903    
     2   Mark        Anderson   M.   E.   bmse000903    
     3   John        Markley    J.   L.   bmse000903    

   stop_

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

     1   metabolomics   'National Magnetic Facility at Madison'   NMRFAM   bmse000903    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000903    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000903    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   12   bmse000903    
     '1H chemical shifts'    14   bmse000903    

   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   .   .   2012-02-28   2012-02-28   original   BMRB   'Original spectra from BMRB'                                                           bmse000903    
     2   .   .   2012-03-09   2012-02-28   update     BMRB   'fixed data paths for 1H_13C_HSQC_SW_small'                                            bmse000903    
     3   .   .   2012-09-13   2012-02-28   update     BMRB   'Added PubChem SID 144080905 to database loop'                                         bmse000903    
     4   .   .   2012-09-18   2012-02-28   update     BMRB   'Fixed bad reference concentrations in sample loops'                                   bmse000903    
     5   .   .   2012-10-12   2012-02-28   update     BMRB   'Set assigned_chemical_shifts with data from bmse000022'                               bmse000903    
     6   .   .   2012-10-17   2012-02-28   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000903    
     7   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000903    
     8   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000903    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000903
   _Citation.ID            1
   _Citation.Class         'reference citation'
   _Citation.PubMed_ID     17170002
   _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

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

     1    D.   Wheeler      D.   L.   bmse000903   1    
     2    T.   Barrett      T.   ?    bmse000903   1    
     3    D.   Benson       D.   A.   bmse000903   1    
     4    S.   Bryant       S.   H.   bmse000903   1    
     5    K.   Canese       K.   ?    bmse000903   1    
     6    V.   Chetvenin    V.   ?    bmse000903   1    
     7    D.   Church       D.   M.   bmse000903   1    
     8    M.   DiCuccio     M.   ?    bmse000903   1    
     9    R.   Edgar        R.   ?    bmse000903   1    
     10   S.   Federhen     S.   ?    bmse000903   1    
     11   L.   Geer         L.   Y.   bmse000903   1    
     12   W.   Helmberg     W.   ?    bmse000903   1    
     13   Y.   Kapustin     Y.   ?    bmse000903   1    
     14   D.   Kenton       D.   L.   bmse000903   1    
     15   O.   Khovayko     O.   ?    bmse000903   1    
     16   D.   Lipman       D.   J.   bmse000903   1    
     17   T.   Madden       T.   L.   bmse000903   1    
     18   D.   Maglott      D.   R.   bmse000903   1    
     19   J.   Ostell       J.   ?    bmse000903   1    
     20   K.   Pruitt       K.   D.   bmse000903   1    
     21   G.   Schuler      G.   D.   bmse000903   1    
     22   L.   Schriml      L.   M.   bmse000903   1    
     23   E.   Sequeira     E.   ?    bmse000903   1    
     24   S.   Sherry       S.   T.   bmse000903   1    
     25   K.   Sirotkin     K.   ?    bmse000903   1    
     26   A.   Souvorov     A.   ?    bmse000903   1    
     27   G.   Starchenko   G.   ?    bmse000903   1    
     28   T.   Suzek        T.   O.   bmse000903   1    
     29   R.   Tatusov      R.   ?    bmse000903   1    
     30   T.   Tatusova     T.   A.   bmse000903   1    
     31   L.   Bagner       L.   ?    bmse000903   1    
     32   E.   Yaschenko    E.   ?    bmse000903   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000903
   _Assembly.ID                    1
   _Assembly.Name                  D-(+)-Sorbose
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _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.Entry_ID
      _Entity_assembly.Assembly_ID

     1   D_sorbose   1   $D_sorbose   yes   native   no   no   bmse000903   1    

   stop_

save_

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

save_D_sorbose
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     D_sorbose
   _Entity.Entry_ID                         bmse000903
   _Entity.ID                               1
   _Entity.Name                             D-(+)-Sorbose
   _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   bmse000903   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      bmse000903
   _Entity_natural_src_list.ID            1

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

     1   1   $D_sorbose   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000903   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      bmse000903
   _Entity_experimental_src_list.ID            1

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

     1   1   $D_sorbose   'chemical synthesis'   bmse000903   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                     bmse000903
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         D-(+)-Sorbose
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C6 H12 O6'
   _Chem_comp.Formula_weight               180.1558800000
   _Chem_comp.Formula_mono_iso_wt_nat      180.063388118
   _Chem_comp.Formula_mono_iso_wt_13C      186.083517145
   _Chem_comp.Formula_mono_iso_wt_15N      180.063388118
   _Chem_comp.Formula_mono_iso_wt_13C_15N  186.083517145
   _Chem_comp.Image_file_name              bmse000903.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000903.mol
   _Chem_comp.Struct_file_format           mol

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

     D-Sorbose         synonym   bmse000903   1    
     D-xylo-Hexulose   synonym   bmse000903   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=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1
;
INCHI   na       na      bmse000903   1    
     InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1    INCHI   ALATIS   3.003   bmse000903   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

     (3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol             IUPAC               bmse000903   1    
     (3R,4S,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol          IUPAC_TRADITIONAL   bmse000903   1    
     (3R,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol   IUPAC_CAS           bmse000903   1    
     (3R,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol   IUPAC_OPENEYE       bmse000903   1    
     (3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol             IUPAC_SYSTEMATIC    bmse000903   1    

   stop_

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

     isomeric    C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O   bmse000903   1    
     canonical   C1C(C(C(C(O1)(CO)O)O)O)O                bmse000903   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C6    C   4.2690   0.9535    1    bmse000903   1    
     C5    C   3.4030   0.4535    2    bmse000903   1    
     O12   O   5.1350   0.4535    3    bmse000903   1    
     C2    C   4.7690   1.8195    4    bmse000903   1    
     O11   O   3.7690   1.8195    5    bmse000903   1    
     C4    C   3.4030   -0.5465   6    bmse000903   1    
     O10   O   2.5369   0.9535    7    bmse000903   1    
     C1    C   5.1350   -0.5465   8    bmse000903   1    
     O7    O   5.7690   1.8195    9    bmse000903   1    
     C3    C   4.2690   -1.0465   10   bmse000903   1    
     O9    O   2.5369   -1.0465   11   bmse000903   1    
     O8    O   4.2690   -2.0465   12   bmse000903   1    
     H19   H   3.4030   1.0735    13   bmse000903   1    
     H15   H   4.8766   2.4301    14   bmse000903   1    
     H16   H   4.1864   2.0316    15   bmse000903   1    
     H24   H   4.0790   2.3565    16   bmse000903   1    
     H18   H   3.4030   -1.1665   17   bmse000903   1    
     H23   H   2.0000   0.6435    18   bmse000903   1    
     H13   H   5.3471   -1.1291   19   bmse000903   1    
     H14   H   5.7456   -0.4388   20   bmse000903   1    
     H20   H   6.0790   2.3565    21   bmse000903   1    
     H17   H   4.8059   -1.3565   22   bmse000903   1    
     H22   H   2.5369   -1.6665   23   bmse000903   1    
     H21   H   4.8059   -2.3565   24   bmse000903   1    

   stop_

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

     C6    C1    BMRB     bmse000903   1    
     C5    C2    BMRB     bmse000903   1    
     O12   O3    BMRB     bmse000903   1    
     C2    C4    BMRB     bmse000903   1    
     O11   O5    BMRB     bmse000903   1    
     C4    C6    BMRB     bmse000903   1    
     O10   O7    BMRB     bmse000903   1    
     C1    C8    BMRB     bmse000903   1    
     O7    O9    BMRB     bmse000903   1    
     C3    C10   BMRB     bmse000903   1    
     O9    O11   BMRB     bmse000903   1    
     O8    O12   BMRB     bmse000903   1    
     H19   H13   BMRB     bmse000903   1    
     H15   H14   BMRB     bmse000903   1    
     H16   H15   BMRB     bmse000903   1    
     H24   H16   BMRB     bmse000903   1    
     H18   H17   BMRB     bmse000903   1    
     H23   H18   BMRB     bmse000903   1    
     H13   H19   BMRB     bmse000903   1    
     H14   H20   BMRB     bmse000903   1    
     H20   H21   BMRB     bmse000903   1    
     H17   H22   BMRB     bmse000903   1    
     H22   H23   BMRB     bmse000903   1    
     H21   H24   BMRB     bmse000903   1    
     C6    C6    ALATIS   bmse000903   1    
     C5    C5    ALATIS   bmse000903   1    
     O12   O12   ALATIS   bmse000903   1    
     C2    C2    ALATIS   bmse000903   1    
     O11   O11   ALATIS   bmse000903   1    
     C4    C4    ALATIS   bmse000903   1    
     O10   O10   ALATIS   bmse000903   1    
     C1    C1    ALATIS   bmse000903   1    
     O7    O7    ALATIS   bmse000903   1    
     C3    C3    ALATIS   bmse000903   1    
     O9    O9    ALATIS   bmse000903   1    
     O8    O8    ALATIS   bmse000903   1    
     H19   H19   ALATIS   bmse000903   1    
     H15   H15   ALATIS   bmse000903   1    
     H16   H16   ALATIS   bmse000903   1    
     H24   H24   ALATIS   bmse000903   1    
     H18   H18   ALATIS   bmse000903   1    
     H23   H23   ALATIS   bmse000903   1    
     H13   H13   ALATIS   bmse000903   1    
     H14   H14   ALATIS   bmse000903   1    
     H20   H20   ALATIS   bmse000903   1    
     H17   H17   ALATIS   bmse000903   1    
     H22   H22   ALATIS   bmse000903   1    
     H21   H21   ALATIS   bmse000903   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.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   C6    C5    bmse000903   1    
     2    covalent   SING   C6    O12   bmse000903   1    
     3    covalent   SING   C6    C2    bmse000903   1    
     4    covalent   SING   C6    O11   bmse000903   1    
     5    covalent   SING   C5    C4    bmse000903   1    
     6    covalent   SING   C5    O10   bmse000903   1    
     7    covalent   SING   C5    H19   bmse000903   1    
     8    covalent   SING   O12   C1    bmse000903   1    
     9    covalent   SING   C2    O7    bmse000903   1    
     10   covalent   SING   C2    H15   bmse000903   1    
     11   covalent   SING   C2    H16   bmse000903   1    
     12   covalent   SING   O11   H24   bmse000903   1    
     13   covalent   SING   C4    C3    bmse000903   1    
     14   covalent   SING   C4    O9    bmse000903   1    
     15   covalent   SING   C4    H18   bmse000903   1    
     16   covalent   SING   O10   H23   bmse000903   1    
     17   covalent   SING   C1    C3    bmse000903   1    
     18   covalent   SING   C1    H13   bmse000903   1    
     19   covalent   SING   C1    H14   bmse000903   1    
     20   covalent   SING   O7    H20   bmse000903   1    
     21   covalent   SING   C3    O8    bmse000903   1    
     22   covalent   SING   C3    H17   bmse000903   1    
     23   covalent   SING   O9    H22   bmse000903   1    
     24   covalent   SING   O8    H21   bmse000903   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_name
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     no   PubChem          144080905   sid                 D-(+)-Sorbose   'matching entry'   bmse000903   1    
     no   PubChem          4026        sid                 D-(+)-Sorbose   'matching entry'   bmse000903   1    
     no   PubChem          439304      cid                 D-(+)-Sorbose   'matching entry'   bmse000903   1    
     no   KEGG             C00764      'compound ID'       D-(+)-Sorbose   'matching entry'   bmse000903   1    
     no   'CAS Registry'   3615-56-3   'registry number'   D-(+)-Sorbose   'matching entry'   bmse000903   1    
     no   CHEBI            17317       ?                   D-(+)-Sorbose   'matching entry'   bmse000903   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   bmse000903   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000903
   _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.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   D-sorbose            'natural abundance'   1   $D_sorbose   Solute      100   mM   sigma/aldrich   D-sorbose   bmse000903   1    
     2   D2O                  ?                     ?   ?            Solvent     100   %    ?               ?           bmse000903   1    
     3   'sodium phosphate'   ?                     ?   ?            Buffer      50    mM   ?               ?           bmse000903   1    
     4   'sodium azide'       ?                     ?   ?            Cytocide    500   uM   ?               ?           bmse000903   1    
     5   DSS                  ?                     ?   ?            Reference   500   uM   ?               ?           bmse000903   1    

   stop_

save_

#######################
#  Sample conditions  #
#######################

save_sample_conditions_1
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_1
   _Sample_condition_list.Entry_ID      bmse000903
   _Sample_condition_list.ID            1

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

     pH            7.4   pH   bmse000903   1    
     temperature   298   K    bmse000903   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000903
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000903   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000903   1    
     Processing        bmse000903   1    
     'Data analysis'   bmse000903   1    
     'Peak picking'    bmse000903   1    

   stop_

save_

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

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

save_Bruker_DMX_600
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_600
   _NMR_spectrometer.Entry_ID        bmse000903
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  600

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000903
   _Experiment_list.ID            1

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

     1   '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     2   '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     3   '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     4   '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     5   '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     6   '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     7   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     8   '2D [1H,13C]-HMQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    
     9   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000903   1    

   stop_

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

     1   1H                     text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     1   00.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000903   1    
     1   01.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000903   1    
     2   HH_TOCSY               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     2   00.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000903   1    
     2   01.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000903   1    
     3   DEPT_90                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     3   00.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000903   1    
     3   01.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000903   1    
     4   DEPT_135               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     4   00.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000903   1    
     4   01.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000903   1    
     5   1H_13C_HSQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     5   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000903   1    
     5   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000903   1    
     6   1H_13C_HMBC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     6   00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000903   1    
     6   01.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000903   1    
     7   HH_COSY                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     7   00.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000903   1    
     7   01.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000903   1    
     8   1H_13C_HMQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     8   00.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000903   1    
     8   01.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000903   1    
     9   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000903   1    
     9   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000903   1    
     9   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000903   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      bmse000903
   _Chem_shift_reference.ID            1

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

     H   1    DSS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000903   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000903   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
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     bmse000903
   _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
   _Assigned_chem_shift_list.Details                      'The chemical shift assignments have been taken from BMRB entry bmse000022'

   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.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C6    C   13   100.4894   1   C1    bmse000903   1    
     2    1   1   1   C5    C   13   76.549     4   C2    bmse000903   1    
     3    1   1   1   C5    C   13   73.054     4   C2    bmse000903   1    
     4    1   1   1   C5    C   13   72.147     4   C2    bmse000903   1    
     5    1   1   1   C2    C   13   66.1572    1   C4    bmse000903   1    
     6    1   1   1   C4    C   13   76.549     4   C6    bmse000903   1    
     7    1   1   1   C4    C   13   73.054     4   C6    bmse000903   1    
     8    1   1   1   C4    C   13   72.147     4   C6    bmse000903   1    
     9    1   1   1   C1    C   13   64.4987    1   C8    bmse000903   1    
     10   1   1   1   C3    C   13   76.549     4   C10   bmse000903   1    
     11   1   1   1   C3    C   13   73.054     4   C10   bmse000903   1    
     12   1   1   1   C3    C   13   72.147     4   C10   bmse000903   1    
     13   1   1   1   H19   H   1    3.666      4   H13   bmse000903   1    
     14   1   1   1   H19   H   1    3.492      4   H13   bmse000903   1    
     15   1   1   1   H15   H   1    3.666      4   H14   bmse000903   1    
     16   1   1   1   H15   H   1    3.492      4   H14   bmse000903   1    
     17   1   1   1   H16   H   1    3.666      4   H15   bmse000903   1    
     18   1   1   1   H16   H   1    3.492      4   H15   bmse000903   1    
     19   1   1   1   H18   H   1    3.666      4   H17   bmse000903   1    
     20   1   1   1   H18   H   1    3.492      4   H17   bmse000903   1    
     21   1   1   1   H13   H   1    3.666      4   H19   bmse000903   1    
     22   1   1   1   H13   H   1    3.492      4   H19   bmse000903   1    
     23   1   1   1   H14   H   1    3.666      4   H20   bmse000903   1    
     24   1   1   1   H14   H   1    3.492      4   H20   bmse000903   1    
     25   1   1   1   H17   H   1    3.666      4   H22   bmse000903   1    
     26   1   1   1   H17   H   1    3.492      4   H22   bmse000903   1    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1   2    bmse000903   1    
     1   6    bmse000903   1    
     1   10   bmse000903   1    
     2   3    bmse000903   1    
     2   7    bmse000903   1    
     2   11   bmse000903   1    
     3   4    bmse000903   1    
     3   8    bmse000903   1    
     3   12   bmse000903   1    
     4   13   bmse000903   1    
     4   15   bmse000903   1    
     4   17   bmse000903   1    
     4   19   bmse000903   1    
     4   21   bmse000903   1    
     4   23   bmse000903   1    
     4   25   bmse000903   1    
     5   14   bmse000903   1    
     5   16   bmse000903   1    
     5   18   bmse000903   1    
     5   20   bmse000903   1    
     5   22   bmse000903   1    
     5   24   bmse000903   1    
     5   26   bmse000903   1    

   stop_

save_

    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H
   _Spectral_peak_list.Entry_ID                       bmse000903
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   9615.38461538462   bmse000903   1    

   stop_

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

     1   $software_1   bmse000903   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000903   1    
     2    bmse000903   1    
     3    bmse000903   1    
     4    bmse000903   1    
     5    bmse000903   1    
     6    bmse000903   1    
     7    bmse000903   1    
     8    bmse000903   1    
     9    bmse000903   1    
     10   bmse000903   1    
     11   bmse000903   1    
     12   bmse000903   1    
     13   bmse000903   1    
     14   bmse000903   1    
     15   bmse000903   1    
     16   bmse000903   1    
     17   bmse000903   1    
     18   bmse000903   1    
     19   bmse000903   1    
     20   bmse000903   1    
     21   bmse000903   1    
     22   bmse000903   1    
     23   bmse000903   1    

   stop_

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

     1    3.25    Height   bmse000903   1    
     2    4.84    Height   bmse000903   1    
     3    6.20    Height   bmse000903   1    
     4    7.33    Height   bmse000903   1    
     5    11.40   Height   bmse000903   1    
     6    15.00   Height   bmse000903   1    
     7    7.68    Height   bmse000903   1    
     8    5.79    Height   bmse000903   1    
     9    6.28    Height   bmse000903   1    
     10   10.34   Height   bmse000903   1    
     11   6.51    Height   bmse000903   1    
     12   5.11    Height   bmse000903   1    
     13   4.43    Height   bmse000903   1    
     14   3.45    Height   bmse000903   1    
     15   3.10    Height   bmse000903   1    
     16   2.80    Height   bmse000903   1    
     17   2.47    Height   bmse000903   1    
     18   1.82    Height   bmse000903   1    
     19   1.40    Height   bmse000903   1    
     20   13.37   Height   bmse000903   1    
     21   11.42   Height   bmse000903   1    
     22   11.59   Height   bmse000903   1    
     23   9.93    Height   bmse000903   1    

   stop_

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

     1    1   3.7359   bmse000903   1    
     2    1   3.7275   bmse000903   1    
     3    1   3.7188   bmse000903   1    
     4    1   3.7100   bmse000903   1    
     5    1   3.7005   bmse000903   1    
     6    1   3.6808   bmse000903   1    
     7    1   3.6647   bmse000903   1    
     8    1   3.6590   bmse000903   1    
     9    1   3.6491   bmse000903   1    
     10   1   3.6414   bmse000903   1    
     11   1   3.6238   bmse000903   1    
     12   1   3.6119   bmse000903   1    
     13   1   3.6033   bmse000903   1    
     14   1   3.5973   bmse000903   1    
     15   1   3.5943   bmse000903   1    
     16   1   3.5880   bmse000903   1    
     17   1   3.5860   bmse000903   1    
     18   1   3.5797   bmse000903   1    
     19   1   3.5705   bmse000903   1    
     20   1   3.5057   bmse000903   1    
     21   1   3.4956   bmse000903   1    
     22   1   3.4861   bmse000903   1    
     23   1   3.4800   bmse000903   1    

   stop_

save_