data_bmse000984

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000984
   _Entry.Title                         2_amino_6_chloropurine
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-08-27
   _Entry.Accession_date                2012-08-27
   _Entry.Last_release_date             2012-11-30
   _Entry.Original_release_date         2012-08-28
   _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/BMSE000984
   _Entry.BMRB_internal_directory_name  2_amino_6_chloropurine

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

     1   Francisca   Jofre      ?    bmse000984    
     2   Mark        Anderson   E.   bmse000984    
     3   John        Markley    L.   bmse000984    

   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   bmse000984    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000984    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000984    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   5   bmse000984    
     '1H chemical shifts'    1   bmse000984    

   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   .   .   2012-08-28   2012-08-27   original   BMRB   'Original spectra from MMC'                                                            bmse000984    
     2   .   .   2012-09-13   2012-08-27   update     BMRB   'Added PubChem SID 144080985 to database loop'                                         bmse000984    
     3   .   .   2012-10-17   2012-08-27   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000984    
     4   .   .   2012-11-30   2012-08-27   update     BMRB   'removed existing spectral peaks'                                                      bmse000984    
     5   .   .   2012-11-30   2012-08-27   update     BMRB   'Updating assignments with fixed assignment file'                                      bmse000984    
     6   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000984    
     7   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000984    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000984
   _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.   bmse000984   1    
     2    T.   Barrett      T.   ?    bmse000984   1    
     3    D.   Benson       D.   A.   bmse000984   1    
     4    S.   Bryant       S.   H.   bmse000984   1    
     5    K.   Canese       K.   ?    bmse000984   1    
     6    V.   Chetvenin    V.   ?    bmse000984   1    
     7    D.   Church       D.   M.   bmse000984   1    
     8    M.   DiCuccio     M.   ?    bmse000984   1    
     9    R.   Edgar        R.   ?    bmse000984   1    
     10   S.   Federhen     S.   ?    bmse000984   1    
     11   L.   Geer         L.   Y.   bmse000984   1    
     12   W.   Helmberg     W.   ?    bmse000984   1    
     13   Y.   Kapustin     Y.   ?    bmse000984   1    
     14   D.   Kenton       D.   L.   bmse000984   1    
     15   O.   Khovayko     O.   ?    bmse000984   1    
     16   D.   Lipman       D.   J.   bmse000984   1    
     17   T.   Madden       T.   L.   bmse000984   1    
     18   D.   Maglott      D.   R.   bmse000984   1    
     19   J.   Ostell       J.   ?    bmse000984   1    
     20   K.   Pruitt       K.   D.   bmse000984   1    
     21   G.   Schuler      G.   D.   bmse000984   1    
     22   L.   Schriml      L.   M.   bmse000984   1    
     23   E.   Sequeira     E.   ?    bmse000984   1    
     24   S.   Sherry       S.   T.   bmse000984   1    
     25   K.   Sirotkin     K.   ?    bmse000984   1    
     26   A.   Souvorov     A.   ?    bmse000984   1    
     27   G.   Starchenko   G.   ?    bmse000984   1    
     28   T.   Suzek        T.   O.   bmse000984   1    
     29   R.   Tatusov      R.   ?    bmse000984   1    
     30   T.   Tatusova     T.   A.   bmse000984   1    
     31   L.   Bagner       L.   ?    bmse000984   1    
     32   E.   Yaschenko    E.   ?    bmse000984   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000984
   _Assembly.ID                    1
   _Assembly.Name                  2-Amino-6-chloropurine
   _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   2-Amino-6-chloropurine   1   $2-Amino-6-chloropurine   yes   native   no   no   bmse000984   1    

   stop_

save_

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

save_2-Amino-6-chloropurine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     2-Amino-6-chloropurine
   _Entity.Entry_ID                         bmse000984
   _Entity.ID                               1
   _Entity.Name                             2-Amino-6-chloropurine
   _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   bmse000984   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      bmse000984
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $2-Amino-6-chloropurine   'not applicable'   bmse000984   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      bmse000984
   _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   $2-Amino-6-chloropurine   'chemical synthesis'   bmse000984   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                     bmse000984
   _Chem_comp.ID                           1
   _Chem_comp.Name                         2-Amino-6-chloropurine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000984
   _Chem_comp.InChI_code                   InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C5 H4 N5 Cl'
   _Chem_comp.Formula_weight               169.57176
   _Chem_comp.Formula_mono_iso_wt_nat      169.0155228644
   _Chem_comp.Formula_mono_iso_wt_13C      174.0322970534
   _Chem_comp.Formula_mono_iso_wt_15N      174.0006973304
   _Chem_comp.Formula_mono_iso_wt_13C_15N  179.0174715194
   _Chem_comp.Image_file_name              bmse000984.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000984.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

     2-Amino-6-chloropurine          synonym   bmse000984   1    
     2-Amino-6-chlorpurine           synonym   bmse000984   1    
     6-Chloro-2-aminopurine          synonym   bmse000984   1    
     6-Chloroguanine                 synonym   bmse000984   1    
     'Purine, 2-amino-6-chloro-'     synonym   bmse000984   1    
     '1H-Purin-2-amine, 6-chloro-'   synonym   bmse000984   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/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)   INCHI   na       na      bmse000984   1    
     InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)   INCHI   ALATIS   3.003   bmse000984   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

     6-chloro-7H-purin-2-amine       PUBCHEM_IUPAC_NAME               bmse000984   1    
     (6-chloro-7H-purin-2-yl)amine   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000984   1    
     6-chloro-7H-purin-2-amine       PUBCHEM_IUPAC_OPENEYE_NAME       bmse000984   1    
     6-chloro-7H-purin-2-amine       PUBCHEM_IUPAC_CAS_NAME           bmse000984   1    
     6-chloranyl-7H-purin-2-amine    PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000984   1    

   stop_

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

     canonical   C1=NC2=C(N1)C(=NC(=N2)N)Cl   bmse000984   1    
     isomeric    C1=NC2=C(N1)C(=NC(=N2)N)Cl   bmse000984   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

     Cl6   Cl   4.2690   1.8100    1    bmse000984   1    
     N8    N    6.0812   0.6147    2    bmse000984   1    
     N9    N    6.0812   -0.9947   3    bmse000984   1    
     N11   N    4.2690   -1.1900   4    bmse000984   1    
     N10   N    3.4030   0.3100    5    bmse000984   1    
     N7    N    2.5369   -1.1900   6    bmse000984   1    
     C2    C    5.1350   0.3100    7    bmse000984   1    
     C4    C    5.1350   -0.6900   8    bmse000984   1    
     C3    C    4.2690   0.8100    9    bmse000984   1    
     C1    C    6.6648   -0.1900   10   bmse000984   1    
     C5    C    3.4030   -0.6900   11   bmse000984   1    
     H15   H    6.2738   1.2040    12   bmse000984   1    
     H12   H    7.2848   -0.1900   13   bmse000984   1    
     H13   H    2.0000   -0.8800   14   bmse000984   1    
     H14   H    2.5369   -1.8100   15   bmse000984   1    

   stop_

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

     Cl6   Cl1   BMRB     bmse000984   1    
     N8    N2    BMRB     bmse000984   1    
     N9    N3    BMRB     bmse000984   1    
     N11   N4    BMRB     bmse000984   1    
     N10   N5    BMRB     bmse000984   1    
     N7    N6    BMRB     bmse000984   1    
     C2    C7    BMRB     bmse000984   1    
     C4    C8    BMRB     bmse000984   1    
     C3    C9    BMRB     bmse000984   1    
     C1    C10   BMRB     bmse000984   1    
     C5    C11   BMRB     bmse000984   1    
     H15   H12   BMRB     bmse000984   1    
     H12   H13   BMRB     bmse000984   1    
     H13   H14   BMRB     bmse000984   1    
     H14   H15   BMRB     bmse000984   1    
     Cl6   Cl6   ALATIS   bmse000984   1    
     N8    N8    ALATIS   bmse000984   1    
     N9    N9    ALATIS   bmse000984   1    
     N11   N11   ALATIS   bmse000984   1    
     N10   N10   ALATIS   bmse000984   1    
     N7    N7    ALATIS   bmse000984   1    
     C2    C2    ALATIS   bmse000984   1    
     C4    C4    ALATIS   bmse000984   1    
     C3    C3    ALATIS   bmse000984   1    
     C1    C1    ALATIS   bmse000984   1    
     C5    C5    ALATIS   bmse000984   1    
     H15   H15   ALATIS   bmse000984   1    
     H12   H12   ALATIS   bmse000984   1    
     H13   H13   ALATIS   bmse000984   1    
     H14   H14   ALATIS   bmse000984   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   Cl6   C3    bmse000984   1    
     2    covalent   SING   N8    C2    bmse000984   1    
     3    covalent   SING   N8    C1    bmse000984   1    
     4    covalent   SING   N8    H15   bmse000984   1    
     5    covalent   SING   N9    C4    bmse000984   1    
     6    covalent   DOUB   N9    C1    bmse000984   1    
     7    covalent   SING   N11   C4    bmse000984   1    
     8    covalent   DOUB   N11   C5    bmse000984   1    
     9    covalent   DOUB   N10   C3    bmse000984   1    
     10   covalent   SING   N10   C5    bmse000984   1    
     11   covalent   SING   N7    C5    bmse000984   1    
     12   covalent   SING   N7    H13   bmse000984   1    
     13   covalent   SING   N7    H14   bmse000984   1    
     14   covalent   DOUB   C2    C4    bmse000984   1    
     15   covalent   SING   C2    C3    bmse000984   1    
     16   covalent   SING   C1    H12   bmse000984   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                       144080985        sid   2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     yes   PubChem                       5360349          cid   2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     yes   CAS                           10310-21-1       ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     yes   MMCD                          cq_17447         ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     yes   'Beilstein Registry Number'   9626             ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     yes   'EC Number'                   233-686-7        ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     yes   'MDL number'                  MFCD00075252     ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     no    PubChem                       24861051         sid   2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     no    PubChem                       58510722         sid   2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     no    PubChem                       10431126         sid   2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     no    Sigma-Aldrich                 342300_ALDRICH   ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     no    ZINC                          ZINC12958304     ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   1    
     no    NIST                          201980045        ?     2-Amino-6-chloropurine   'matching entry'   bmse000984   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   bmse000984   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000984
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   2-Amino-6-chloropurine   'natural abundance'   1   $2-Amino-6-chloropurine   Solute      100    mM   aldrich   bmse000984   1    
     2   DMSO                     ?                     ?   ?                         Solvent     100    %    ?         bmse000984   1    
     3   TMS                      ?                     ?   ?                         Reference   0.05   mM   ?         bmse000984   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      bmse000984
   _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            n/a   pH   bmse000984   1    
     temperature   298   K    bmse000984   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000984
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       3.0

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000984   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000984   1    
     Processing        bmse000984   1    
     'Data analysis'   bmse000984   1    
     'Peak picking'    bmse000984   1    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000984
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000984
   _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_500   bmse000984   1    
     2    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     6    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     7    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     8    '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     9    '2D [1H,13C]-HMQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   1    
     10   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000984   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'   bmse000984   1    
     1    00.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000984   1    
     1    01.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000984   1    
     2    HH_TOCSY               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     2    00.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000984   1    
     3    13C                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     3    00.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000984   1    
     3    01.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000984   1    
     4    DEPT_90                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     4    00.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000984   1    
     5    DEPT_135               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     5    00.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000984   1    
     6    1H_13C_HSQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     6    00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000984   1    
     7    1H_13C_HMBC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     7    00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000984   1    
     8    HH_COSY                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     8    00.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000984   1    
     9    1H_13C_HMQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     9    00.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000984   1    
     10   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000984   1    
     10   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000984   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      bmse000984
   _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    TMS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000984   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000984   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                     bmse000984
   _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

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1    '1D 1H'                       1   $sample_1   bmse000984   1    
     2    '2D [1H,1H]-TOCSY'            1   $sample_1   bmse000984   1    
     3    '1D 13C'                      1   $sample_1   bmse000984   1    
     4    '1D DEPT90'                   1   $sample_1   bmse000984   1    
     5    '1D DEPT135'                  1   $sample_1   bmse000984   1    
     6    '2D [1H,13C]-HSQC'            1   $sample_1   bmse000984   1    
     7    '2D [1H,13C]-HMBC'            1   $sample_1   bmse000984   1    
     8    '2D [1H,1H]-COSY'             1   $sample_1   bmse000984   1    
     9    '2D [1H,13C]-HMQC'            1   $sample_1   bmse000984   1    
     10   '2D [1H,13C]-HSQC SW small'   1   $sample_1   bmse000984   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_1   bmse000984   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.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   C2    C   13   122.715   1   C7    bmse000984   1    
     2   1   1   1   C4    C   13   155.266   1   C8    bmse000984   1    
     3   1   1   1   C3    C   13   148.605   1   C9    bmse000984   1    
     4   1   1   1   C1    C   13   141.531   1   C10   bmse000984   1    
     5   1   1   1   C5    C   13   159.741   1   C11   bmse000984   1    
     6   1   1   1   H12   H   1    8.112     1   H13   bmse000984   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                       bmse000984
   _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'   8012.82051282051   bmse000984   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   bmse000984   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000984   1    

   stop_

   loop_
      _Peak_general_char.Peak_ID
      _Peak_general_char.Intensity_val
      _Peak_general_char.Intensity_val_err
      _Peak_general_char.Measurement_method
      _Peak_general_char.Entry_ID
      _Peak_general_char.Spectral_peak_list_ID

     1   1   0.5   integration   bmse000984   1    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   8.112   s   bmse000984   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   8.112   1   1   1   1   H12   bmse000984   1    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000984
   _Spectral_peak_list.ID                             2
   _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                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _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   C   13   'Full C'   29761.9047619048   bmse000984   2    

   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   bmse000984   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000984   2    
     2   bmse000984   2    
     3   bmse000984   2    
     4   bmse000984   2    
     5   bmse000984   2    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   159.741   bmse000984   2    
     2   1   155.266   bmse000984   2    
     3   1   148.605   bmse000984   2    
     4   1   141.531   bmse000984   2    
     5   1   122.715   bmse000984   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   159.741   1   1   1   1   C5   bmse000984   2    
     2   1   155.266   1   1   1   1   C4   bmse000984   2    
     3   1   148.605   1   1   1   1   C3   bmse000984   2    
     4   1   141.531   1   1   1   1   C1   bmse000984   2    
     5   1   122.715   1   1   1   1   C2   bmse000984   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000984
   _Spectral_peak_list.ID                             3
   _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                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _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   C   13   'Full C'   29761.9047619048   bmse000984   3    

   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   bmse000984   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000984   3    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   141.521   bmse000984   3    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   141.521   1   1   1   1   C1   bmse000984   3    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000984
   _Spectral_peak_list.ID                             4
   _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                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _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   C   13   'Full C'   29761.9047619048   bmse000984   4    

   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   bmse000984   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000984   4    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Phase_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   141.517   positive   bmse000984   4    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   141.517   1   1   1   1   C1   bmse000984   4    

   stop_

save_

save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000984
   _Spectral_peak_list.ID                             5
   _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                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

   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'   6666.66666666667   bmse000984   5    
     2   C   13   'Full C'   20819.9001010167   bmse000984   5    

   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   bmse000984   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000984   5    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   8.108     bmse000984   5    
     1   2   141.398   bmse000984   5    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   8.108     1   1   1   1   H12   bmse000984   5    
     1   2   141.398   1   1   1   1   C1    bmse000984   5    

   stop_

save_

save_spectral_peak_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000984
   _Spectral_peak_list.ID                             6
   _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                  7
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

   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'   6666.66666666667   bmse000984   6    
     2   C   13   'Full C'   27916.7751765283   bmse000984   6    

   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   bmse000984   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000984   6    
     2   bmse000984   6    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   8.0991     1JCH   bmse000984   6    
     1   2   155.6954   1JCH   bmse000984   6    
     2   1   8.0983     1JCH   bmse000984   6    
     2   2   123.1345   1JCH   bmse000984   6    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   8.0991     1   1   1   1   H12   bmse000984   6    
     1   2   155.6954   1   1   1   1   C4    bmse000984   6    
     2   1   8.0983     1   1   1   1   H12   bmse000984   6    
     2   2   123.1345   1   1   1   1   C2    bmse000984   6    

   stop_

save_
