data_bmse001000

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse001000
   _Entry.Title                         N_acetyl_L_glutamine
   _Entry.Version_type                  update
   _Entry.Submission_date               2011-12-23
   _Entry.Accession_date                2011-12-23
   _Entry.Last_release_date             2013-03-06
   _Entry.Original_release_date         2011-12-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE001000
   _Entry.BMRB_internal_directory_name  N_acetyl_L_glutamine

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

     1   Dan   Bearden   D.   bmse001000    

   stop_

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

     1   'National Institute of Standards and Technology, Hollings Marine Laboratory'   NIST   bmse001000    

   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   .   .   2012-09-18   2011-12-23   original   BMRB   'Original spectra from Birmingham'                                                     bmse001000    
     2   .   .   2012-10-17   2011-12-23   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse001000    
     3   .   .   2013-03-06   2011-12-23   update     BMRB   'Added PubChem SID 160963319 to database loop'                                         bmse001000    
     4   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse001000    
     5   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse001000    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse001000
   _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.   bmse001000   1    
     2    T.   Barrett      T.   ?    bmse001000   1    
     3    D.   Benson       D.   A.   bmse001000   1    
     4    S.   Bryant       S.   H.   bmse001000   1    
     5    K.   Canese       K.   ?    bmse001000   1    
     6    V.   Chetvenin    V.   ?    bmse001000   1    
     7    D.   Church       D.   M.   bmse001000   1    
     8    M.   DiCuccio     M.   ?    bmse001000   1    
     9    R.   Edgar        R.   ?    bmse001000   1    
     10   S.   Federhen     S.   ?    bmse001000   1    
     11   L.   Geer         L.   Y.   bmse001000   1    
     12   W.   Helmberg     W.   ?    bmse001000   1    
     13   Y.   Kapustin     Y.   ?    bmse001000   1    
     14   D.   Kenton       D.   L.   bmse001000   1    
     15   O.   Khovayko     O.   ?    bmse001000   1    
     16   D.   Lipman       D.   J.   bmse001000   1    
     17   T.   Madden       T.   L.   bmse001000   1    
     18   D.   Maglott      D.   R.   bmse001000   1    
     19   J.   Ostell       J.   ?    bmse001000   1    
     20   K.   Pruitt       K.   D.   bmse001000   1    
     21   G.   Schuler      G.   D.   bmse001000   1    
     22   L.   Schriml      L.   M.   bmse001000   1    
     23   E.   Sequeira     E.   ?    bmse001000   1    
     24   S.   Sherry       S.   T.   bmse001000   1    
     25   K.   Sirotkin     K.   ?    bmse001000   1    
     26   A.   Souvorov     A.   ?    bmse001000   1    
     27   G.   Starchenko   G.   ?    bmse001000   1    
     28   T.   Suzek        T.   O.   bmse001000   1    
     29   R.   Tatusov      R.   ?    bmse001000   1    
     30   T.   Tatusova     T.   A.   bmse001000   1    
     31   L.   Bagner       L.   ?    bmse001000   1    
     32   E.   Yaschenko    E.   ?    bmse001000   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse001000
   _Assembly.ID                    1
   _Assembly.Name                  N-Acetyl-L-Glutamine
   _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   N_acetyl_L_glutamine   1   $N_acetyl_L_glutamine   yes   native   no   no   bmse001000   1    

   stop_

save_

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

save_N_acetyl_L_glutamine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     N_acetyl_L_glutamine
   _Entity.Entry_ID                         bmse001000
   _Entity.ID                               1
   _Entity.Name                             N-acetyl-L-Glutamine
   _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   bmse001000   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      bmse001000
   _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   $N_acetyl_L_glutamine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse001000   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      bmse001000
   _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   $N_acetyl_L_glutamine   'chemical synthesis'   bmse001000   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                     bmse001000
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         N-Acetyl-L-Glutamine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C7 H12 N2 O4'
   _Chem_comp.Formula_weight               188.1811800000
   _Chem_comp.Formula_mono_iso_wt_nat      188.079706884
   _Chem_comp.Formula_mono_iso_wt_13C      195.103190749
   _Chem_comp.Formula_mono_iso_wt_15N      190.07377667
   _Chem_comp.Formula_mono_iso_wt_13C_15N  197.097260535
   _Chem_comp.Image_file_name              bmse001000.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse001000.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

     Acetylglutamine                     synonym   bmse001000   1    
     N(sup2)-Acetyl-L-glutamine          synonym   bmse001000   1    
     Aceglutamide                        synonym   bmse001000   1    
     N2-Acetyl-L-glutamine               synonym   bmse001000   1    
     'Aceglutamida [INN-Spanish]'        synonym   bmse001000   1    
     N-Acetyl-L-glutamine                synonym   bmse001000   1    
     Aceglutamid                         synonym   bmse001000   1    
     'L-Glutamine, N2-acetyl-'           synonym   bmse001000   1    
     'Glutamine, N2-acetyl-, L- (8CI)'   synonym   bmse001000   1    
     'Aceglutamidum [INN-Latin]'         synonym   bmse001000   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/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
;
       INCHI   na       na      bmse001000   1    
     InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1   INCHI   ALATIS   3.003   bmse001000   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

     '2-acetamido-4-carbamoyl-butanoic acid'       IUPAC               bmse001000   1    
     '2-acetamido-4-carbamoyl-butanoic acid'       IUPAC_TRADITIONAL   bmse001000   1    
     '2-acetamido-4-carbamoyl-butanoic acid'       IUPAC_CAS           bmse001000   1    
     '2-acetamido-4-carbamoyl-butanoic acid'       IUPAC_OPENEYE       bmse001000   1    
     '2-acetamido-4-aminocarbonyl-butanoic acid'   IUPAC_SYSTEMATIC    bmse001000   1    

   stop_

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

     isomeric    CC(=O)NC(CCC(=O)N)C(=O)O   bmse001000   1    
     canonical   CC(=O)NC(CCC(=O)N)C(=O)O   bmse001000   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

     C1    C   6.8671   1.5600    1    bmse001000   1    
     C4    C   6.0010   1.0600    2    bmse001000   1    
     O10   O   6.0010   0.0600    3    bmse001000   1    
     N9    N   5.1350   1.5600    4    bmse001000   1    
     C5    C   4.2690   1.0600    5    bmse001000   1    
     C2    C   4.2690   0.0600    6    bmse001000   1    
     C3    C   3.4030   -0.4400   7    bmse001000   1    
     C6    C   3.4030   -1.4400   8    bmse001000   1    
     O11   O   4.2690   -1.9400   9    bmse001000   1    
     N8    N   2.5369   -1.9400   10   bmse001000   1    
     C7    C   3.4030   1.5600    11   bmse001000   1    
     O12   O   3.4030   2.5600    12   bmse001000   1    
     O13   O   2.5369   1.0600    13   bmse001000   1    
     H16   H   7.1771   1.0231    14   bmse001000   1    
     H14   H   7.4040   1.8700    15   bmse001000   1    
     H15   H   6.5571   2.0969    16   bmse001000   1    
     H24   H   5.1350   2.1800    17   bmse001000   1    
     H21   H   4.2690   1.8600    18   bmse001000   1    
     H17   H   4.4810   -0.5226   19   bmse001000   1    
     H18   H   4.8796   0.1677    20   bmse001000   1    
     H19   H   3.1909   0.1426    21   bmse001000   1    
     H20   H   2.7924   -0.5477   22   bmse001000   1    
     H22   H   2.5369   -2.5600   23   bmse001000   1    
     H23   H   2.0000   -1.6300   24   bmse001000   1    
     H25   H   2.0000   1.3700    25   bmse001000   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     bmse001000   1    
     C4    C2    BMRB     bmse001000   1    
     O10   O3    BMRB     bmse001000   1    
     N9    N4    BMRB     bmse001000   1    
     C5    C5    BMRB     bmse001000   1    
     C2    C6    BMRB     bmse001000   1    
     C3    C7    BMRB     bmse001000   1    
     C6    C8    BMRB     bmse001000   1    
     O11   O9    BMRB     bmse001000   1    
     N8    N10   BMRB     bmse001000   1    
     C7    C11   BMRB     bmse001000   1    
     O12   O12   BMRB     bmse001000   1    
     O13   O13   BMRB     bmse001000   1    
     H16   H14   BMRB     bmse001000   1    
     H14   H15   BMRB     bmse001000   1    
     H15   H16   BMRB     bmse001000   1    
     H24   H17   BMRB     bmse001000   1    
     H21   H18   BMRB     bmse001000   1    
     H17   H19   BMRB     bmse001000   1    
     H18   H20   BMRB     bmse001000   1    
     H19   H21   BMRB     bmse001000   1    
     H20   H22   BMRB     bmse001000   1    
     H22   H23   BMRB     bmse001000   1    
     H23   H24   BMRB     bmse001000   1    
     H25   H25   BMRB     bmse001000   1    
     C1    C1    ALATIS   bmse001000   1    
     C4    C4    ALATIS   bmse001000   1    
     O10   O10   ALATIS   bmse001000   1    
     N9    N9    ALATIS   bmse001000   1    
     C5    C5    ALATIS   bmse001000   1    
     C2    C2    ALATIS   bmse001000   1    
     C3    C3    ALATIS   bmse001000   1    
     C6    C6    ALATIS   bmse001000   1    
     O11   O11   ALATIS   bmse001000   1    
     N8    N8    ALATIS   bmse001000   1    
     C7    C7    ALATIS   bmse001000   1    
     O12   O12   ALATIS   bmse001000   1    
     O13   O13   ALATIS   bmse001000   1    
     H16   H16   ALATIS   bmse001000   1    
     H14   H14   ALATIS   bmse001000   1    
     H15   H15   ALATIS   bmse001000   1    
     H24   H24   ALATIS   bmse001000   1    
     H21   H21   ALATIS   bmse001000   1    
     H17   H17   ALATIS   bmse001000   1    
     H18   H18   ALATIS   bmse001000   1    
     H19   H19   ALATIS   bmse001000   1    
     H20   H20   ALATIS   bmse001000   1    
     H22   H22   ALATIS   bmse001000   1    
     H23   H23   ALATIS   bmse001000   1    
     H25   H25   ALATIS   bmse001000   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   C1    C4    bmse001000   1    
     2    covalent   SING   C1    H16   bmse001000   1    
     3    covalent   SING   C1    H14   bmse001000   1    
     4    covalent   SING   C1    H15   bmse001000   1    
     5    covalent   DOUB   C4    O10   bmse001000   1    
     6    covalent   SING   C4    N9    bmse001000   1    
     7    covalent   SING   N9    C5    bmse001000   1    
     8    covalent   SING   N9    H24   bmse001000   1    
     9    covalent   SING   C5    C2    bmse001000   1    
     10   covalent   SING   C5    C7    bmse001000   1    
     11   covalent   SING   C5    H21   bmse001000   1    
     12   covalent   SING   C2    C3    bmse001000   1    
     13   covalent   SING   C2    H17   bmse001000   1    
     14   covalent   SING   C2    H18   bmse001000   1    
     15   covalent   SING   C3    C6    bmse001000   1    
     16   covalent   SING   C3    H19   bmse001000   1    
     17   covalent   SING   C3    H20   bmse001000   1    
     18   covalent   DOUB   C6    O11   bmse001000   1    
     19   covalent   SING   C6    N8    bmse001000   1    
     20   covalent   SING   N8    H22   bmse001000   1    
     21   covalent   SING   N8    H23   bmse001000   1    
     22   covalent   DOUB   C7    O12   bmse001000   1    
     23   covalent   SING   C7    O13   bmse001000   1    
     24   covalent   SING   O13   H25   bmse001000   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          160963319    sid                    N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   PubChem          85164974     sid                    N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   PubChem          680315       sid                    N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   PubChem          25561        cid                    N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   'CAS Registry'   2490-97-3    'registry number'      N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   'CAS Registry'   30703-24-3   'registry number'      N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   'CAS Registry'   7577-60-8    'registry number'      N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   NSC              186896       ?                      N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   EINECS           219-647-7    ?                      N-Acetyl-L-Glutamine   'matching entry'   bmse001000   1    
     no   PDB              NLQ          'Chemical Component'   N-Acetyl-L-Glutamine   'matching entry'   bmse001000   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   bmse001000   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse001000
   _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   'n-acetyl-L- glutamine'   'natural abundance'   1   $N_acetyl_L_glutamine   Solute      20    mM   sigma/aldrich   'n-acetyl-L- glutamine'   bmse001000   1    
     2   D2O                       ?                     ?   ?                       Solvent     100   %    ?               ?                         bmse001000   1    
     3   'sodium phosphate'        ?                     ?   ?                       Buffer      200   mM   ?               ?                         bmse001000   1    
     4   'sodium azide'            ?                     ?   ?                       Cytocide    500   uM   ?               ?                         bmse001000   1    
     5   DSS                       ?                     ?   ?                       Reference   500   uM   ?               ?                         bmse001000   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      bmse001000
   _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   bmse001000   1    
     temperature   298   K    bmse001000   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse001000
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse001000   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse001000   1    
     Processing        bmse001000   1    
     'Data analysis'   bmse001000   1    
     'Peak picking'    bmse001000   1    

   stop_

save_

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

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

save_Bruker_700
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_700
   _NMR_spectrometer.Entry_ID        bmse001000
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           'Avance II'
   _NMR_spectrometer.Field_strength  700

save_

save_TCI_cryoprobe
   _NMR_spectrometer_probe.Sf_category   NMR_spectrometer_probe
   _NMR_spectrometer_probe.Sf_framecode  TCI_cryoprobe
   _NMR_spectrometer_probe.Entry_ID      bmse001000
   _NMR_spectrometer_probe.ID            1
   _NMR_spectrometer_probe.Details       'single z-axis gradient'
   _NMR_spectrometer_probe.Manufacturer  Bruker
   _NMR_spectrometer_probe.Model         'TCI CryoProbe'
   _NMR_spectrometer_probe.Diameter      5

   loop_
      _NMR_probe.Type
      _NMR_probe.Entry_ID
      _NMR_probe.NMR_spectrometer_probe_ID

     Cryoprobe   bmse001000   1    

   stop_

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse001000
   _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   '2D J-resolved 1H'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_700   bmse001000   1    
     2   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_700   bmse001000   1    
     3   '1D 1H, NOESY'       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_700   bmse001000   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_1H_JRES    text/directory   nmr/set01/                      'NMR experiment directory'   bmse001000   1    
     1   00.png        image/png        nmr/set01/spectra/1H_1H_JRES    'Spectral image'             bmse001000   1    
     1   01.png        image/png        nmr/set01/spectra/1H_1H_JRES    'Spectral image'             bmse001000   1    
     2   1H_13C_HSQC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse001000   1    
     2   00.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse001000   1    
     2   01.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse001000   1    
     3   1H_NOESY      text/directory   nmr/set01/                      'NMR experiment directory'   bmse001000   1    
     3   00.png        image/png        nmr/set01/spectra/1H_NOESY      'Spectral image'             bmse001000   1    
     3   01.png        image/png        nmr/set01/spectra/1H_NOESY      'Spectral image'             bmse001000   1    
     3   02.png        image/png        nmr/set01/spectra/1H_NOESY      'Spectral image'             bmse001000   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      bmse001000
   _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   bmse001000   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse001000   1    

   stop_

save_
