data_bmse001019

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse001019
   _Entry.Title                         beta_alanine
   _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/BMSE001019
   _Entry.BMRB_internal_directory_name  beta_alanine

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

     1   Dan   Bearden   D.   bmse001019    

   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   bmse001019    

   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   .   .   2012-12-21   2011-12-23   original   BMRB   'Original spectra from Birmingham'                                                     bmse001019    
     2   .   .   2013-03-06   2011-12-23   update     BMRB   'Added PubChem SID 160963338 to database loop'                                         bmse001019    
     3   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse001019    
     4   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse001019    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse001019
   _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.   bmse001019   1    
     2    T.   Barrett      T.   ?    bmse001019   1    
     3    D.   Benson       D.   A.   bmse001019   1    
     4    S.   Bryant       S.   H.   bmse001019   1    
     5    K.   Canese       K.   ?    bmse001019   1    
     6    V.   Chetvenin    V.   ?    bmse001019   1    
     7    D.   Church       D.   M.   bmse001019   1    
     8    M.   DiCuccio     M.   ?    bmse001019   1    
     9    R.   Edgar        R.   ?    bmse001019   1    
     10   S.   Federhen     S.   ?    bmse001019   1    
     11   L.   Geer         L.   Y.   bmse001019   1    
     12   W.   Helmberg     W.   ?    bmse001019   1    
     13   Y.   Kapustin     Y.   ?    bmse001019   1    
     14   D.   Kenton       D.   L.   bmse001019   1    
     15   O.   Khovayko     O.   ?    bmse001019   1    
     16   D.   Lipman       D.   J.   bmse001019   1    
     17   T.   Madden       T.   L.   bmse001019   1    
     18   D.   Maglott      D.   R.   bmse001019   1    
     19   J.   Ostell       J.   ?    bmse001019   1    
     20   K.   Pruitt       K.   D.   bmse001019   1    
     21   G.   Schuler      G.   D.   bmse001019   1    
     22   L.   Schriml      L.   M.   bmse001019   1    
     23   E.   Sequeira     E.   ?    bmse001019   1    
     24   S.   Sherry       S.   T.   bmse001019   1    
     25   K.   Sirotkin     K.   ?    bmse001019   1    
     26   A.   Souvorov     A.   ?    bmse001019   1    
     27   G.   Starchenko   G.   ?    bmse001019   1    
     28   T.   Suzek        T.   O.   bmse001019   1    
     29   R.   Tatusov      R.   ?    bmse001019   1    
     30   T.   Tatusova     T.   A.   bmse001019   1    
     31   L.   Bagner       L.   ?    bmse001019   1    
     32   E.   Yaschenko    E.   ?    bmse001019   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse001019
   _Assembly.ID                    1
   _Assembly.Name                  beta-Alanine
   _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   beta_alanine   1   $beta_alanine   yes   native   no   no   bmse001019   1    

   stop_

save_

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

save_beta_alanine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     beta_alanine
   _Entity.Entry_ID                         bmse001019
   _Entity.ID                               1
   _Entity.Name                             beta-alanine
   _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   bmse001019   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      bmse001019
   _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   $beta_alanine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse001019   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      bmse001019
   _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   $beta_alanine   'chemical synthesis'   bmse001019   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                     bmse001019
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         beta-Alanine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C3 H7 N O2'
   _Chem_comp.Formula_weight               89.0931800000
   _Chem_comp.Formula_mono_iso_wt_nat      89.0476784741
   _Chem_comp.Formula_mono_iso_wt_13C      92.0577429875
   _Chem_comp.Formula_mono_iso_wt_15N      90.0447133673
   _Chem_comp.Formula_mono_iso_wt_13C_15N  93.0547778807
   _Chem_comp.Image_file_name              bmse001019.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse001019.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

     'beta-Aminopropionic acid'   synonym   bmse001019   1    
     '3-Aminopropanoic acid'      synonym   bmse001019   1    
     3-Aminopropanoate            synonym   bmse001019   1    
     '3-Aminopropionic acid'      synonym   bmse001019   1    
     3-Aminopropionsaeure         synonym   bmse001019   1    
     beta-Aminopropionsaeure      synonym   bmse001019   1    
     'Propanoic acid, 3-amino-'   synonym   bmse001019   1    
     2-Carboxyethylamine          synonym   bmse001019   1    
     'Alanine, beta-'             synonym   bmse001019   1    
     beta-Alanine                 synonym   bmse001019   1    
     Abufene                      synonym   bmse001019   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/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)   INCHI   na       na      bmse001019   1    
     InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)   INCHI   ALATIS   3.003   bmse001019   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

     '3-aminopropanoic acid'   IUPAC               bmse001019   1    
     '3-aminopropanoic acid'   IUPAC_TRADITIONAL   bmse001019   1    
     '3-aminopropanoic acid'   IUPAC_CAS           bmse001019   1    
     '3-aminopropanoic acid'   IUPAC_OPENEYE       bmse001019   1    
     '3-aminopropanoic acid'   IUPAC_SYSTEMATIC    bmse001019   1    

   stop_

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

     isomeric    C(CN)C(=O)O   bmse001019   1    
     canonical   C(CN)C(=O)O   bmse001019   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

     C3    C   3.4030   -0.0600   1    bmse001019   1    
     C1    C   4.2690   0.4400    2    bmse001019   1    
     O5    O   3.4030   -1.0600   3    bmse001019   1    
     O6    O   2.5369   0.4400    4    bmse001019   1    
     N4    N   6.0010   0.4400    5    bmse001019   1    
     C2    C   5.1350   -0.0600   6    bmse001019   1    
     H7    H   4.6675   0.9149    7    bmse001019   1    
     H8    H   3.8705   0.9149    8    bmse001019   1    
     H13   H   2.0000   0.1300    9    bmse001019   1    
     H11   H   6.5380   0.1300    10   bmse001019   1    
     H12   H   6.0010   1.0600    11   bmse001019   1    
     H9    H   4.7365   -0.5349   12   bmse001019   1    
     H10   H   5.5335   -0.5349   13   bmse001019   1    

   stop_

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

     C3    C1    BMRB     bmse001019   1    
     C1    C2    BMRB     bmse001019   1    
     O5    O3    BMRB     bmse001019   1    
     O6    O4    BMRB     bmse001019   1    
     N4    N5    BMRB     bmse001019   1    
     C2    C6    BMRB     bmse001019   1    
     H7    H7    BMRB     bmse001019   1    
     H8    H8    BMRB     bmse001019   1    
     H13   H9    BMRB     bmse001019   1    
     H11   H10   BMRB     bmse001019   1    
     H12   H11   BMRB     bmse001019   1    
     H9    H12   BMRB     bmse001019   1    
     H10   H13   BMRB     bmse001019   1    
     C3    C3    ALATIS   bmse001019   1    
     C1    C1    ALATIS   bmse001019   1    
     O5    O5    ALATIS   bmse001019   1    
     O6    O6    ALATIS   bmse001019   1    
     N4    N4    ALATIS   bmse001019   1    
     C2    C2    ALATIS   bmse001019   1    
     H7    H7    ALATIS   bmse001019   1    
     H8    H8    ALATIS   bmse001019   1    
     H13   H13   ALATIS   bmse001019   1    
     H11   H11   ALATIS   bmse001019   1    
     H12   H12   ALATIS   bmse001019   1    
     H9    H9    ALATIS   bmse001019   1    
     H10   H10   ALATIS   bmse001019   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   C3   C1    bmse001019   1    
     2    covalent   DOUB   C3   O5    bmse001019   1    
     3    covalent   SING   C3   O6    bmse001019   1    
     4    covalent   SING   C1   C2    bmse001019   1    
     5    covalent   SING   C1   H7    bmse001019   1    
     6    covalent   SING   C1   H8    bmse001019   1    
     7    covalent   SING   O6   H13   bmse001019   1    
     8    covalent   SING   N4   C2    bmse001019   1    
     9    covalent   SING   N4   H11   bmse001019   1    
     10   covalent   SING   N4   H12   bmse001019   1    
     11   covalent   SING   C2   H9    bmse001019   1    
     12   covalent   SING   C2   H10   bmse001019   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          160963338    sid                    beta-Alanine   'matching entry'   bmse001019   1    
     no   PubChem          85164985     sid                    beta-Alanine   'matching entry'   bmse001019   1    
     no   PubChem          151007       sid                    beta-Alanine   'matching entry'   bmse001019   1    
     no   PubChem          239          cid                    beta-Alanine   'matching entry'   bmse001019   1    
     no   PubChem          3399         sid                    beta-Alanine   'matching entry'   bmse001019   1    
     no   KEGG             C00099       'compound ID'          beta-Alanine   'matching entry'   bmse001019   1    
     no   'CAS Registry'   107-95-9     'registry number'      beta-Alanine   'matching entry'   bmse001019   1    
     no   'CAS Registry'   16690-93-0   'registry number'      beta-Alanine   'matching entry'   bmse001019   1    
     no   'CAS Registry'   36321-40-1   'registry number'      beta-Alanine   'matching entry'   bmse001019   1    
     no   'CAS Registry'   39748-53-3   'registry number'      beta-Alanine   'matching entry'   bmse001019   1    
     no   'CAS Registry'   87867-95-6   'registry number'      beta-Alanine   'matching entry'   bmse001019   1    
     no   CHEBI            16958        ?                      beta-Alanine   'matching entry'   bmse001019   1    
     no   NSC              7603         ?                      beta-Alanine   'matching entry'   bmse001019   1    
     no   'FEMA No.'       3252         ?                      beta-Alanine   'matching entry'   bmse001019   1    
     no   EINECS           203-536-5    ?                      beta-Alanine   'matching entry'   bmse001019   1    
     no   PDB              BAL          'Chemical Component'   beta-Alanine   'matching entry'   bmse001019   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   bmse001019   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse001019
   _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   beta-alanine         'natural abundance'   1   $beta_alanine   Solute      20    mM   sigma/aldrich   beta-alanine   bmse001019   1    
     2   D2O                  ?                     ?   ?               Solvent     100   %    ?               ?              bmse001019   1    
     3   'sodium phosphate'   ?                     ?   ?               Buffer      200   mM   ?               ?              bmse001019   1    
     4   'sodium azide'       ?                     ?   ?               Cytocide    500   uM   ?               ?              bmse001019   1    
     5   DSS                  ?                     ?   ?               Reference   500   uM   ?               ?              bmse001019   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      bmse001019
   _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   bmse001019   1    
     temperature   298   K    bmse001019   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse001019
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse001019   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse001019   1    
     Processing        bmse001019   1    
     'Data analysis'   bmse001019   1    
     'Peak picking'    bmse001019   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        bmse001019
   _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      bmse001019
   _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   bmse001019   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      bmse001019
   _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   bmse001019   1    
     2   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_700   bmse001019   1    
     3   '1D 1H, NOESY'       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_700   bmse001019   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'   bmse001019   1    
     1   00.png        image/png        nmr/set01/spectra/1H_1H_JRES    'Spectral image'             bmse001019   1    
     1   01.png        image/png        nmr/set01/spectra/1H_1H_JRES    'Spectral image'             bmse001019   1    
     2   1H_13C_HSQC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse001019   1    
     2   00.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse001019   1    
     2   01.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse001019   1    
     3   1H_NOESY      text/directory   nmr/set01/                      'NMR experiment directory'   bmse001019   1    
     3   00.png        image/png        nmr/set01/spectra/1H_NOESY      'Spectral image'             bmse001019   1    
     3   01.png        image/png        nmr/set01/spectra/1H_NOESY      'Spectral image'             bmse001019   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      bmse001019
   _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   bmse001019   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse001019   1    

   stop_

save_