data_bmse011004

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse011004
   _Entry.Title                      
;
NMR quality control of fragment libraries for screening
;
   _Entry.Type                         'compound library'
   _Entry.Version_type                 original
   _Entry.Submission_date              2020-09-15
   _Entry.Accession_date               2020-09-15
   _Entry.Last_release_date            2020-09-15
   _Entry.Original_release_date        2020-09-15
   _Entry.Origination                  author
   _Entry.NMR_STAR_version             3.2.0.16
   _Entry.Original_NMR_STAR_version    3.2.0.16
   _Entry.Experimental_method          NMR
   _Entry.Experimental_method_subtype  solution
   _Entry.DOI                          10.12018/bmse011004

   loop_
      _Entry_experimental_methods.ID
      _Entry_experimental_methods.Method
      _Entry_experimental_methods.Subtype
      _Entry_experimental_methods.Entry_ID

     1   NMR   solution   bmse011004    

   stop_

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

     1    Sridhar     Sreeramulu    S.   .      bmse011004    
     2    Christian   Richter       C.   .      bmse011004    
     3    Till        Kuehn         T.   .      bmse011004    
     4    Kamal       Azzaoui       K.   .      bmse011004    
     5    Marcel      Blommers      M.   J.J.   bmse011004    
     6    Rebecca     'Del Conte'   R.   .      bmse011004    
     7    Marco       Fragai        M.   .      bmse011004    
     8    Nils        Trieloff      N.   .      bmse011004    
     9    Peter       Schmieder     P.   .      bmse011004    
     10   Marc        Nazare        M.   .      bmse011004    
     11   Edgar       Specker       E.   .      bmse011004    
     12   Vladimir    Ivanov        V.   .      bmse011004    
     13   Hartmut     Oschkinat     H.   .      bmse011004    
     14   Lucia       Banci         L.   .      bmse011004    
     15   Harald      Schwalbe      H.   .      bmse011004    

   stop_

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

     1   iNEXT   'Infrastructure for NMR'   bmse011004    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     spectral_peak_list   1   bmse011004    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '1H chemical shifts'   10   bmse011004    

   stop_

   loop_
      _Release.Release_number
      _Release.Format_type
      _Release.Format_version
      _Release.Date
      _Release.Type
      _Release.Author
      _Release.Entry_ID

     1   NMR-STAR   3.2.11.4   2020-09-15   original   author   bmse011004    

   stop_

   loop_
      _Auxiliary_files.ID
      _Auxiliary_files.Name
      _Auxiliary_files.Format
      _Auxiliary_files.URI
      _Auxiliary_files.Details
      _Auxiliary_files.Entry_ID

     3   bmse011004.sdf   sdf   na   'Structure Definition File'   bmse011004    

   stop_

save_

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

save_entry_citation
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    entry_citation
   _Citation.Entry_ID        bmse011004
   _Citation.ID              1
   _Citation.Class           'entry citation'
   _Citation.DOI             10.1007/s10858-020-00327-9
   _Citation.Title         
;
NMR quality control of fragment libraries for screening
;
   _Citation.Status          published
   _Citation.Type            'open access'
   _Citation.Journal_abbrev  'J. Biomol. NMR'
   _Citation.Year            2020

   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    Sridhar     Sreeramulu    S.   .      bmse011004   1    
     2    Christian   Richter       C.   .      bmse011004   1    
     3    Till        Kuehn         T.   .      bmse011004   1    
     4    Kamal       Azzaoui       K.   .      bmse011004   1    
     5    Marcel      Blommers      M.   J.J.   bmse011004   1    
     6    Rebecca     'Del Conte'   R.   .      bmse011004   1    
     7    Marco       Fragai        M.   .      bmse011004   1    
     8    Nils        Trieloff      N.   .      bmse011004   1    
     9    Peter       Schmieder     P.   .      bmse011004   1    
     10   Marc        Nazare        M.   .      bmse011004   1    
     11   Edgar       Specker       E.   .      bmse011004   1    
     12   Vladimir    Ivanov        V.   .      bmse011004   1    
     13   Hartmut     Oschkinat     H.   .      bmse011004   1    
     14   Lucia       Banci         L.   .      bmse011004   1    
     15   Harald      Schwalbe      H.   .      bmse011004   1    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse011004
   _Assembly.ID                    1
   _Assembly.Name                  N-(4-ethylphenyl)pyrazine-2-carboxamide
   _Assembly.Number_of_components  1
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           na

   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   Z30917949   1   $entity_1   yes   native   no   no   bmse011004   1    

   stop_

   loop_
      _Atom.Assembly_atom_ID
      _Atom.Entity_assembly_ID
      _Atom.Entity_ID
      _Atom.Comp_index_ID
      _Atom.Seq_ID
      _Atom.Comp_ID
      _Atom.Atom_ID
      _Atom.Type_symbol
      _Atom.Entry_ID
      _Atom.Assembly_ID

     1    1   1   1   1   Z30917949   C1    C   bmse011004   1    
     2    1   1   1   1   Z30917949   C2    C   bmse011004   1    
     3    1   1   1   1   Z30917949   C3    C   bmse011004   1    
     4    1   1   1   1   Z30917949   C4    C   bmse011004   1    
     5    1   1   1   1   Z30917949   C5    C   bmse011004   1    
     6    1   1   1   1   Z30917949   C6    C   bmse011004   1    
     7    1   1   1   1   Z30917949   C7    C   bmse011004   1    
     8    1   1   1   1   Z30917949   C8    C   bmse011004   1    
     9    1   1   1   1   Z30917949   C9    C   bmse011004   1    
     10   1   1   1   1   Z30917949   C10   C   bmse011004   1    
     11   1   1   1   1   Z30917949   C11   C   bmse011004   1    
     12   1   1   1   1   Z30917949   C12   C   bmse011004   1    
     13   1   1   1   1   Z30917949   C13   C   bmse011004   1    
     14   1   1   1   1   Z30917949   N14   N   bmse011004   1    
     15   1   1   1   1   Z30917949   N15   N   bmse011004   1    
     16   1   1   1   1   Z30917949   N16   N   bmse011004   1    
     17   1   1   1   1   Z30917949   O17   O   bmse011004   1    
     18   1   1   1   1   Z30917949   H18   H   bmse011004   1    
     19   1   1   1   1   Z30917949   H19   H   bmse011004   1    
     20   1   1   1   1   Z30917949   H20   H   bmse011004   1    
     21   1   1   1   1   Z30917949   H21   H   bmse011004   1    
     22   1   1   1   1   Z30917949   H22   H   bmse011004   1    
     23   1   1   1   1   Z30917949   H23   H   bmse011004   1    
     24   1   1   1   1   Z30917949   H24   H   bmse011004   1    
     25   1   1   1   1   Z30917949   H25   H   bmse011004   1    
     26   1   1   1   1   Z30917949   H26   H   bmse011004   1    
     27   1   1   1   1   Z30917949   H27   H   bmse011004   1    
     28   1   1   1   1   Z30917949   H28   H   bmse011004   1    
     29   1   1   1   1   Z30917949   H29   H   bmse011004   1    
     30   1   1   1   1   Z30917949   H30   H   bmse011004   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse011004
   _Entity.ID                               1
   _Entity.Name                             N-(4-ethylphenyl)pyrazine-2-carboxamide
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_linkage                     no
   _Entity.Nonpolymer_comp_ID               Z30917949
   _Entity.Nonpolymer_comp_label            $chem_comp_1
   _Entity.Number_of_monomers               1
   _Entity.Number_of_nonpolymer_components  1
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Formula_weight                   227.26181999999986

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   Z30917949   $chem_comp_1   bmse011004   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      bmse011004
   _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.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $entity_1   na   na   yes   na   na   na   na   na   bmse011004   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      bmse011004
   _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   $entity_1   'chemical synthesis'   bmse011004   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                     bmse011004
   _Chem_comp.ID                           Z30917949
   _Chem_comp.Provenance                   iNEXT
   _Chem_comp.Name                         N-(4-ethylphenyl)pyrazine-2-carboxamide
   _Chem_comp.Type                         non-polymer
   _Chem_comp.Number_atoms_all             30
   _Chem_comp.Number_atoms_nh              17
   _Chem_comp.InChI_code                   InChI=1S/C13H13N3O/c1-2-10-3-5-11(6-4-10)16-13(17)12-9-14-7-8-15-12/h3-9H,2H2,1H3,(H,16,17)
   _Chem_comp.Synonyms                     P1_D01
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Formula                      C13H13N3O
   _Chem_comp.Formula_weight               227.26181999999986
   _Chem_comp.Formula_mono_iso_wt_nat      227.105862051
   _Chem_comp.Formula_mono_iso_wt_13C      240.14947494500007
   _Chem_comp.Formula_mono_iso_wt_15N      230.09696673000002
   _Chem_comp.Formula_mono_iso_wt_13C_15N  243.14057962400008
   _Chem_comp.Image_file_name              bmse011004.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse011004.sdf
   _Chem_comp.Struct_file_format           sdf

   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

     O=C(NC1=CC=C(C=C1)CC)C2=NC=CN=C2                                                              SMILES             Bruker_TopSpin_FBS   na          bmse011004   Z30917949    
     CCc1ccc(NC(=O)c2cnccn2)cc1                                                                    SMILES_CANONICAL   RDKit                2017.09.3   bmse011004   Z30917949    
     CCc1ccc(NC(=O)c2cnccn2)cc1                                                                    SMILES_ISOMERIC    RDKit                2017.09.3   bmse011004   Z30917949    
     CCc1ccc(NC(=O)c2cnccn2)cc1                                                                    SMILES             RDKit                2017.09.3   bmse011004   Z30917949    
     CCc1ccc(cc1)NC(=O)c1nccnc1                                                                    SMILES_CANONICAL   OpenBabel            2.3.2       bmse011004   Z30917949    
     CCc1ccc(cc1)NC(=O)c1nccnc1                                                                    SMILES             OpenBabel            2.3.2       bmse011004   Z30917949    
     InChI=1S/C13H13N3O/c1-2-10-3-5-11(6-4-10)16-13(17)12-9-14-7-8-15-12/h3-9H,2H2,1H3,(H,16,17)   InChI              OpenBabel            2.3.2       bmse011004   Z30917949    
     YAABJMRUUQSQBM-UHFFFAOYSA-N                                                                   InChI_KEY          OpenBabel            2.3.2       bmse011004   Z30917949    
     InChI=1S/C13H13N3O/c1-2-10-3-5-11(6-4-10)16-13(17)12-9-14-7-8-15-12/h3-9H,2H2,1H3,(H,16,17)   InChI              ALATIS               na          bmse011004   Z30917949    

   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

     N-(4-ethylphenyl)pyrazine-2-carboxamide   'IUPAC NAME'   http://cactus.nci.nih.gov/chemical/structure   na   bmse011004   Z30917949    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C1    C   N   0   no    1    bmse011004   Z30917949    
     C2    C   N   0   no    2    bmse011004   Z30917949    
     C3    C   N   0   yes   3    bmse011004   Z30917949    
     C4    C   N   0   yes   4    bmse011004   Z30917949    
     C5    C   N   0   yes   5    bmse011004   Z30917949    
     C6    C   N   0   yes   6    bmse011004   Z30917949    
     C7    C   N   0   yes   7    bmse011004   Z30917949    
     C8    C   N   0   yes   8    bmse011004   Z30917949    
     C9    C   N   0   yes   9    bmse011004   Z30917949    
     C10   C   N   0   yes   10   bmse011004   Z30917949    
     C11   C   N   0   yes   11   bmse011004   Z30917949    
     C12   C   N   0   yes   12   bmse011004   Z30917949    
     C13   C   N   0   no    13   bmse011004   Z30917949    
     N14   N   N   0   yes   14   bmse011004   Z30917949    
     N15   N   N   0   yes   15   bmse011004   Z30917949    
     N16   N   N   0   no    16   bmse011004   Z30917949    
     O17   O   N   0   no    17   bmse011004   Z30917949    
     H18   H   N   0   no    18   bmse011004   Z30917949    
     H19   H   N   0   no    19   bmse011004   Z30917949    
     H20   H   N   0   no    20   bmse011004   Z30917949    
     H21   H   N   0   no    21   bmse011004   Z30917949    
     H22   H   N   0   no    22   bmse011004   Z30917949    
     H23   H   N   0   no    23   bmse011004   Z30917949    
     H24   H   N   0   no    24   bmse011004   Z30917949    
     H25   H   N   0   no    25   bmse011004   Z30917949    
     H26   H   N   0   no    26   bmse011004   Z30917949    
     H27   H   N   0   no    27   bmse011004   Z30917949    
     H28   H   N   0   no    28   bmse011004   Z30917949    
     H29   H   N   0   no    29   bmse011004   Z30917949    
     H30   H   N   0   no    30   bmse011004   Z30917949    

   stop_

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

     author   C17   C1    bmse011004   Z30917949    
     author   C16   C2    bmse011004   Z30917949    
     author   C12   C3    bmse011004   Z30917949    
     author   C13   C4    bmse011004   Z30917949    
     author   C10   C5    bmse011004   Z30917949    
     author   C11   C6    bmse011004   Z30917949    
     author   C15   C7    bmse011004   Z30917949    
     author   C14   C8    bmse011004   Z30917949    
     author   C8    C9    bmse011004   Z30917949    
     author   C9    C10   bmse011004   Z30917949    
     author   C7    C11   bmse011004   Z30917949    
     author   C2    C12   bmse011004   Z30917949    
     author   C1    C13   bmse011004   Z30917949    
     author   N6    N14   bmse011004   Z30917949    
     author   N4    N15   bmse011004   Z30917949    
     author   N3    N16   bmse011004   Z30917949    
     author   O5    O17   bmse011004   Z30917949    
     author   H29   H18   bmse011004   Z30917949    
     author   H28   H19   bmse011004   Z30917949    
     author   H30   H20   bmse011004   Z30917949    
     author   H26   H21   bmse011004   Z30917949    
     author   H27   H22   bmse011004   Z30917949    
     author   H22   H23   bmse011004   Z30917949    
     author   H23   H24   bmse011004   Z30917949    
     author   H20   H25   bmse011004   Z30917949    
     author   H21   H26   bmse011004   Z30917949    
     author   H25   H27   bmse011004   Z30917949    
     author   H24   H28   bmse011004   Z30917949    
     author   H19   H29   bmse011004   Z30917949    
     author   H18   H30   bmse011004   Z30917949    
     ALATIS   C1    C1    bmse011004   Z30917949    
     ALATIS   C2    C2    bmse011004   Z30917949    
     ALATIS   C3    C3    bmse011004   Z30917949    
     ALATIS   C4    C4    bmse011004   Z30917949    
     ALATIS   C5    C5    bmse011004   Z30917949    
     ALATIS   C6    C6    bmse011004   Z30917949    
     ALATIS   C7    C7    bmse011004   Z30917949    
     ALATIS   C8    C8    bmse011004   Z30917949    
     ALATIS   C9    C9    bmse011004   Z30917949    
     ALATIS   C10   C10   bmse011004   Z30917949    
     ALATIS   C11   C11   bmse011004   Z30917949    
     ALATIS   C12   C12   bmse011004   Z30917949    
     ALATIS   C13   C13   bmse011004   Z30917949    
     ALATIS   N14   N14   bmse011004   Z30917949    
     ALATIS   N15   N15   bmse011004   Z30917949    
     ALATIS   N16   N16   bmse011004   Z30917949    
     ALATIS   O17   O17   bmse011004   Z30917949    
     ALATIS   H18   H18   bmse011004   Z30917949    
     ALATIS   H19   H19   bmse011004   Z30917949    
     ALATIS   H20   H20   bmse011004   Z30917949    
     ALATIS   H21   H21   bmse011004   Z30917949    
     ALATIS   H22   H22   bmse011004   Z30917949    
     ALATIS   H23   H23   bmse011004   Z30917949    
     ALATIS   H24   H24   bmse011004   Z30917949    
     ALATIS   H25   H25   bmse011004   Z30917949    
     ALATIS   H26   H26   bmse011004   Z30917949    
     ALATIS   H27   H27   bmse011004   Z30917949    
     ALATIS   H28   H28   bmse011004   Z30917949    
     ALATIS   H29   H29   bmse011004   Z30917949    
     ALATIS   H30   H30   bmse011004   Z30917949    

   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.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   AROM   C3    C5    yes   N   1    bmse011004   Z30917949    
     2    covalent   AROM   C3    C10   yes   N   2    bmse011004   Z30917949    
     3    covalent   AROM   C4    C6    yes   N   3    bmse011004   Z30917949    
     4    covalent   AROM   C5    C11   yes   N   4    bmse011004   Z30917949    
     5    covalent   AROM   C6    C11   yes   N   5    bmse011004   Z30917949    
     6    covalent   AROM   C7    C8    yes   N   6    bmse011004   Z30917949    
     7    covalent   AROM   C7    N14   yes   N   7    bmse011004   Z30917949    
     8    covalent   AROM   C8    N15   yes   N   8    bmse011004   Z30917949    
     9    covalent   AROM   C9    C12   yes   N   9    bmse011004   Z30917949    
     10   covalent   AROM   C10   C4    yes   N   10   bmse011004   Z30917949    
     11   covalent   AROM   N14   C9    yes   N   11   bmse011004   Z30917949    
     12   covalent   AROM   N15   C12   yes   N   12   bmse011004   Z30917949    
     13   carbonyl   DOUB   O17   C13   no    N   13   bmse011004   Z30917949    
     14   covalent   SING   C1    C2    no    N   14   bmse011004   Z30917949    
     15   covalent   SING   C1    H18   no    N   15   bmse011004   Z30917949    
     16   covalent   SING   C1    H19   no    N   16   bmse011004   Z30917949    
     17   covalent   SING   C1    H20   no    N   17   bmse011004   Z30917949    
     18   covalent   SING   C2    C10   no    N   18   bmse011004   Z30917949    
     19   covalent   SING   C2    H21   no    N   19   bmse011004   Z30917949    
     20   covalent   SING   C2    H22   no    N   20   bmse011004   Z30917949    
     21   covalent   SING   C3    H23   no    N   21   bmse011004   Z30917949    
     22   covalent   SING   C4    H24   no    N   22   bmse011004   Z30917949    
     23   covalent   SING   C5    H25   no    N   23   bmse011004   Z30917949    
     24   covalent   SING   C6    H26   no    N   24   bmse011004   Z30917949    
     25   covalent   SING   C7    H27   no    N   25   bmse011004   Z30917949    
     26   covalent   SING   C8    H28   no    N   26   bmse011004   Z30917949    
     27   covalent   SING   C9    H29   no    N   27   bmse011004   Z30917949    
     28   covalent   SING   C11   N16   no    N   28   bmse011004   Z30917949    
     29   covalent   SING   C12   C13   no    N   29   bmse011004   Z30917949    
     30   amide      SING   N16   C13   no    N   30   bmse011004   Z30917949    
     31   covalent   SING   N16   H30   no    N   31   bmse011004   Z30917949    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse011004
   _Sample.ID            1
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Z30917949               'natural abundance'   1   $assembly_1   1   $entity_1   solute    1    mM   bmse011004   1    
     2   'Potassium phosphate'   'natural abundance'   .   .             .   .           buffer    25   mM   bmse011004   1    
     3   'Potassium chloride'    'natural abundance'   .   .             .   .           salt      50   mM   bmse011004   1    
     4   'Magnesium chloride'    'natural abundance'   .   .             .   .           salt      5    mM   bmse011004   1    
     5   D2O                     'natural abundance'   .   .             .   .           solvent   9    %    bmse011004   1    
     6   H2O                     'natural abundance'   .   .             .   .           solvent   90   %    bmse011004   1    
     7   DMSO                    '[2H U-100%]'         .   .             .   .           solvent   1    %    bmse011004   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      bmse011004
   _Sample_condition_list.ID            1

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

     pH            6.0   ?     pH    bmse011004   1    
     pressure      1     .     atm   bmse011004   1    
     temperature   298   0.1   K     bmse011004   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse011004
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       4.0.3

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

     'Bruker Biospin'   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/   bmse011004   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse011004   1    
     'peak picking'    bmse011004   1    
     processing        bmse011004   1    

   stop_

save_

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

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

save_spectrometer_Bruker
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    spectrometer_Bruker
   _NMR_spectrometer.Entry_ID        bmse011004
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           Avance
   _NMR_spectrometer.Field_strength  600

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse011004
   _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   $spectrometer_Bruker   bmse011004   1    

   stop_

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

     1   1                       text/directory   'NMR experiment directory'   nmr/set01/             bmse011004   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse011004   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse011004   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse011004   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse011004   1    

   stop_

save_

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

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

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

save_chem_shift_ref_set
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_ref_set
   _Chem_shift_reference.Entry_ID      bmse011004
   _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   TSP   'methyl protons'   ppm   0.0   internal   direct   1.0   bmse011004   1    

   stop_

save_

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

save_spectral_peaks_1D_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_1H
   _Spectral_peak_list.Entry_ID                       bmse011004
   _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
   _Spectral_peak_list.Assigned_chem_shift_list_ID    1
   _Spectral_peak_list.Details                        'F1: 1H'

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

     1   600.1728185   H   1   'Full H'   12.0157698570257   ppm   bmse011004   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_topspin   bmse011004   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse011004   1    
     2    bmse011004   1    
     3    bmse011004   1    
     4    bmse011004   1    
     5    bmse011004   1    
     6    bmse011004   1    
     7    bmse011004   1    
     8    bmse011004   1    
     9    bmse011004   1    
     10   bmse011004   1    

   stop_

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

     1    1   2.6029   DMSO      bmse011004   1    
     2    1   7.5086   m_2H      bmse011004   1    
     3    1   2.7169   Imp2      bmse011004   1    
     4    1   1.1448   t_3H      bmse011004   1    
     5    1   8.7230   m_1H      bmse011004   1    
     6    1   1.0907   m_2H      bmse011004   1    
     7    1   3.2694   s_1H      bmse011004   1    
     8    1   2.4857   Imp1      bmse011004   1    
     9    1   3.5677   q_1H      bmse011004   1    
     10   1   7.3007   m_2H_Q1   bmse011004   1    

   stop_

   loop_
      _Peak_coupling.ID
      _Peak_coupling.Peak_ID
      _Peak_coupling.Spectral_dim_ID
      _Peak_coupling.Coupling_val
      _Peak_coupling.Entry_ID
      _Peak_coupling.Spectral_peak_list_ID

     1    1    1   1.9807   bmse011004   1    
     2    2    1   8.0329   bmse011004   1    
     3    3    1   0.0000   bmse011004   1    
     4    4    1   7.6477   bmse011004   1    
     5    5    1   1.5406   bmse011004   1    
     6    6    1   4.0439   bmse011004   1    
     7    7    1   0.0000   bmse011004   1    
     8    8    1   0.0000   bmse011004   1    
     9    9    1   7.0425   bmse011004   1    
     10   10   1   8.0329   bmse011004   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse011004   1    
     2    bmse011004   1    
     3    bmse011004   1    
     4    bmse011004   1    
     5    bmse011004   1    
     6    bmse011004   1    
     7    bmse011004   1    
     8    bmse011004   1    
     9    bmse011004   1    
     10   bmse011004   1    
     11   bmse011004   1    
     12   bmse011004   1    
     13   bmse011004   1    
     14   bmse011004   1    
     15   bmse011004   1    
     16   bmse011004   1    
     17   bmse011004   1    
     18   bmse011004   1    
     19   bmse011004   1    
     20   bmse011004   1    
     21   bmse011004   1    
     22   bmse011004   1    
     23   bmse011004   1    
     24   bmse011004   1    
     25   bmse011004   1    
     26   bmse011004   1    

   stop_

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

     1    1   2.5963   bmse011004   1    
     2    1   2.6001   bmse011004   1    
     3    1   2.6029   bmse011004   1    
     4    1   2.6062   bmse011004   1    
     5    1   2.6095   bmse011004   1    
     6    1   7.5019   bmse011004   1    
     7    1   7.5153   bmse011004   1    
     8    1   2.7169   bmse011004   1    
     9    1   1.1321   bmse011004   1    
     10   1   1.1447   bmse011004   1    
     11   1   1.1576   bmse011004   1    
     12   1   8.7243   bmse011004   1    
     13   1   8.7217   bmse011004   1    
     14   1   1.1042   bmse011004   1    
     15   1   1.0925   bmse011004   1    
     16   1   1.0875   bmse011004   1    
     17   1   1.0806   bmse011004   1    
     18   1   1.0773   bmse011004   1    
     19   1   3.2694   bmse011004   1    
     20   1   2.4857   bmse011004   1    
     21   1   3.5501   bmse011004   1    
     22   1   3.5618   bmse011004   1    
     23   1   3.5737   bmse011004   1    
     24   1   3.5853   bmse011004   1    
     25   1   7.2940   bmse011004   1    
     26   1   7.3074   bmse011004   1    

   stop_

save_
