data_bmse011627

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse011627
   _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/bmse011627

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

     1   NMR   solution   bmse011627    

   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.   .      bmse011627    
     2    Christian   Richter       C.   .      bmse011627    
     3    Till        Kuehn         T.   .      bmse011627    
     4    Kamal       Azzaoui       K.   .      bmse011627    
     5    Marcel      Blommers      M.   J.J.   bmse011627    
     6    Rebecca     'Del Conte'   R.   .      bmse011627    
     7    Marco       Fragai        M.   .      bmse011627    
     8    Nils        Trieloff      N.   .      bmse011627    
     9    Peter       Schmieder     P.   .      bmse011627    
     10   Marc        Nazare        M.   .      bmse011627    
     11   Edgar       Specker       E.   .      bmse011627    
     12   Vladimir    Ivanov        V.   .      bmse011627    
     13   Hartmut     Oschkinat     H.   .      bmse011627    
     14   Lucia       Banci         L.   .      bmse011627    
     15   Harald      Schwalbe      H.   .      bmse011627    

   stop_

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

     1   iNEXT   'Infrastructure for NMR'   bmse011627    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     spectral_peak_list   1   bmse011627    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '1H chemical shifts'   8   bmse011627    

   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   NMR-STAR   3.2.11.4   2020-09-15   .   original   author   .   bmse011627    

   stop_

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

     3   bmse011627.sdf   sdf   na   'Structure Definition File'   bmse011627    

   stop_

save_

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

save_entry_citation
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    entry_citation
   _Citation.Entry_ID        bmse011627
   _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.   .      bmse011627   1    
     2    Christian   Richter       C.   .      bmse011627   1    
     3    Till        Kuehn         T.   .      bmse011627   1    
     4    Kamal       Azzaoui       K.   .      bmse011627   1    
     5    Marcel      Blommers      M.   J.J.   bmse011627   1    
     6    Rebecca     'Del Conte'   R.   .      bmse011627   1    
     7    Marco       Fragai        M.   .      bmse011627   1    
     8    Nils        Trieloff      N.   .      bmse011627   1    
     9    Peter       Schmieder     P.   .      bmse011627   1    
     10   Marc        Nazare        M.   .      bmse011627   1    
     11   Edgar       Specker       E.   .      bmse011627   1    
     12   Vladimir    Ivanov        V.   .      bmse011627   1    
     13   Hartmut     Oschkinat     H.   .      bmse011627   1    
     14   Lucia       Banci         L.   .      bmse011627   1    
     15   Harald      Schwalbe      H.   .      bmse011627   1    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse011627
   _Assembly.ID                    1
   _Assembly.Name                  5-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-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   Z804566442   1   $entity_1   yes   native   no   no   bmse011627   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   Z804566442   C1    C   bmse011627   1    
     2    1   1   1   1   Z804566442   C2    C   bmse011627   1    
     3    1   1   1   1   Z804566442   C3    C   bmse011627   1    
     4    1   1   1   1   Z804566442   C4    C   bmse011627   1    
     5    1   1   1   1   Z804566442   C5    C   bmse011627   1    
     6    1   1   1   1   Z804566442   C6    C   bmse011627   1    
     7    1   1   1   1   Z804566442   C7    C   bmse011627   1    
     8    1   1   1   1   Z804566442   C8    C   bmse011627   1    
     9    1   1   1   1   Z804566442   C9    C   bmse011627   1    
     10   1   1   1   1   Z804566442   C10   C   bmse011627   1    
     11   1   1   1   1   Z804566442   C11   C   bmse011627   1    
     12   1   1   1   1   Z804566442   C12   C   bmse011627   1    
     13   1   1   1   1   Z804566442   N13   N   bmse011627   1    
     14   1   1   1   1   Z804566442   N14   N   bmse011627   1    
     15   1   1   1   1   Z804566442   N15   N   bmse011627   1    
     16   1   1   1   1   Z804566442   O16   O   bmse011627   1    
     17   1   1   1   1   Z804566442   S17   S   bmse011627   1    
     18   1   1   1   1   Z804566442   H18   H   bmse011627   1    
     19   1   1   1   1   Z804566442   H19   H   bmse011627   1    
     20   1   1   1   1   Z804566442   H20   H   bmse011627   1    
     21   1   1   1   1   Z804566442   H21   H   bmse011627   1    
     22   1   1   1   1   Z804566442   H22   H   bmse011627   1    
     23   1   1   1   1   Z804566442   H23   H   bmse011627   1    
     24   1   1   1   1   Z804566442   H24   H   bmse011627   1    
     25   1   1   1   1   Z804566442   H25   H   bmse011627   1    
     26   1   1   1   1   Z804566442   H26   H   bmse011627   1    
     27   1   1   1   1   Z804566442   H27   H   bmse011627   1    
     28   1   1   1   1   Z804566442   H28   H   bmse011627   1    
     29   1   1   1   1   Z804566442   H29   H   bmse011627   1    
     30   1   1   1   1   Z804566442   H30   H   bmse011627   1    
     31   1   1   1   1   Z804566442   H31   H   bmse011627   1    
     32   1   1   1   1   Z804566442   H32   H   bmse011627   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse011627
   _Entity.ID                               1
   _Entity.Name                             5-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-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               Z804566442
   _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                   249.33199999999985

   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   Z804566442   $chem_comp_1   bmse011627   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      bmse011627
   _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   bmse011627   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      bmse011627
   _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'   bmse011627   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                     bmse011627
   _Chem_comp.ID                           Z804566442
   _Chem_comp.Provenance                   iNEXT
   _Chem_comp.Name                         5-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
   _Chem_comp.Type                         non-polymer
   _Chem_comp.Number_atoms_all             32
   _Chem_comp.Number_atoms_nh              17
   _Chem_comp.InChI_code                   InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)
   _Chem_comp.Synonyms                     P7_C07
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Formula                      C12H15N3OS
   _Chem_comp.Formula_weight               249.33199999999985
   _Chem_comp.Formula_mono_iso_wt_nat      249.093583115
   _Chem_comp.Formula_mono_iso_wt_13C      261.1338411710002
   _Chem_comp.Formula_mono_iso_wt_15N      252.08468779400002
   _Chem_comp.Formula_mono_iso_wt_13C_15N  264.1249458500003
   _Chem_comp.Image_file_name              bmse011627.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse011627.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(NCC=1C=NN(C1)C)C=2SC(=CC2)CC                                                                      SMILES             Bruker_TopSpin_FBS   na          bmse011627   Z804566442    
     CCc1ccc(C(=O)NCc2cnn(C)c2)s1                                                                          SMILES_CANONICAL   RDKit                2017.09.3   bmse011627   Z804566442    
     CCc1ccc(C(=O)NCc2cnn(C)c2)s1                                                                          SMILES_ISOMERIC    RDKit                2017.09.3   bmse011627   Z804566442    
     CCc1ccc(C(=O)NCc2cnn(C)c2)s1                                                                          SMILES             RDKit                2017.09.3   bmse011627   Z804566442    
     CCc1ccc(s1)C(=O)NCc1cnn(c1)C                                                                          SMILES_CANONICAL   OpenBabel            2.3.2       bmse011627   Z804566442    
     CCc1ccc(s1)C(=O)NCc1cnn(c1)C                                                                          SMILES             OpenBabel            2.3.2       bmse011627   Z804566442    
     InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)   InChI              OpenBabel            2.3.2       bmse011627   Z804566442    
     IMEUOMKMOTYOQB-UHFFFAOYSA-N                                                                           InChI_KEY          OpenBabel            2.3.2       bmse011627   Z804566442    
     InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)   InChI              ALATIS               na          bmse011627   Z804566442    

   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

     5-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide   'IUPAC NAME'   http://cactus.nci.nih.gov/chemical/structure   na   bmse011627   Z804566442    

   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    bmse011627   Z804566442    
     C2    C   N   0   no    2    bmse011627   Z804566442    
     C3    C   N   0   no    3    bmse011627   Z804566442    
     C4    C   N   0   yes   4    bmse011627   Z804566442    
     C5    C   N   0   yes   5    bmse011627   Z804566442    
     C6    C   N   0   no    6    bmse011627   Z804566442    
     C7    C   N   0   yes   7    bmse011627   Z804566442    
     C8    C   N   0   yes   8    bmse011627   Z804566442    
     C9    C   N   0   yes   9    bmse011627   Z804566442    
     C10   C   N   0   yes   10   bmse011627   Z804566442    
     C11   C   N   0   yes   11   bmse011627   Z804566442    
     C12   C   N   0   no    12   bmse011627   Z804566442    
     N13   N   N   0   no    13   bmse011627   Z804566442    
     N14   N   N   0   yes   14   bmse011627   Z804566442    
     N15   N   N   0   yes   15   bmse011627   Z804566442    
     O16   O   N   0   no    16   bmse011627   Z804566442    
     S17   S   N   0   yes   17   bmse011627   Z804566442    
     H18   H   N   0   no    18   bmse011627   Z804566442    
     H19   H   N   0   no    19   bmse011627   Z804566442    
     H20   H   N   0   no    20   bmse011627   Z804566442    
     H21   H   N   0   no    21   bmse011627   Z804566442    
     H22   H   N   0   no    22   bmse011627   Z804566442    
     H23   H   N   0   no    23   bmse011627   Z804566442    
     H24   H   N   0   no    24   bmse011627   Z804566442    
     H25   H   N   0   no    25   bmse011627   Z804566442    
     H26   H   N   0   no    26   bmse011627   Z804566442    
     H27   H   N   0   no    27   bmse011627   Z804566442    
     H28   H   N   0   no    28   bmse011627   Z804566442    
     H29   H   N   0   no    29   bmse011627   Z804566442    
     H30   H   N   0   no    30   bmse011627   Z804566442    
     H31   H   N   0   no    31   bmse011627   Z804566442    
     H32   H   N   0   no    32   bmse011627   Z804566442    

   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    bmse011627   Z804566442    
     author   C15   C2    bmse011627   Z804566442    
     author   C16   C3    bmse011627   Z804566442    
     author   C12   C4    bmse011627   Z804566442    
     author   C7    C5    bmse011627   Z804566442    
     author   C14   C6    bmse011627   Z804566442    
     author   C10   C7    bmse011627   Z804566442    
     author   C8    C8    bmse011627   Z804566442    
     author   C4    C9    bmse011627   Z804566442    
     author   C9    C10   bmse011627   Z804566442    
     author   C1    C11   bmse011627   Z804566442    
     author   C5    C12   bmse011627   Z804566442    
     author   N11   N13   bmse011627   Z804566442    
     author   N3    N14   bmse011627   Z804566442    
     author   N6    N15   bmse011627   Z804566442    
     author   O13   O16   bmse011627   Z804566442    
     author   S2    S17   bmse011627   Z804566442    
     author   H31   H18   bmse011627   Z804566442    
     author   H32   H19   bmse011627   Z804566442    
     author   H30   H20   bmse011627   Z804566442    
     author   H25   H21   bmse011627   Z804566442    
     author   H27   H22   bmse011627   Z804566442    
     author   H26   H23   bmse011627   Z804566442    
     author   H28   H24   bmse011627   Z804566442    
     author   H29   H25   bmse011627   Z804566442    
     author   H22   H26   bmse011627   Z804566442    
     author   H18   H27   bmse011627   Z804566442    
     author   H23   H28   bmse011627   Z804566442    
     author   H24   H29   bmse011627   Z804566442    
     author   H20   H30   bmse011627   Z804566442    
     author   H19   H31   bmse011627   Z804566442    
     author   H21   H32   bmse011627   Z804566442    
     ALATIS   C1    C1    bmse011627   Z804566442    
     ALATIS   C2    C2    bmse011627   Z804566442    
     ALATIS   C3    C3    bmse011627   Z804566442    
     ALATIS   C4    C4    bmse011627   Z804566442    
     ALATIS   C5    C5    bmse011627   Z804566442    
     ALATIS   C6    C6    bmse011627   Z804566442    
     ALATIS   C7    C7    bmse011627   Z804566442    
     ALATIS   C8    C8    bmse011627   Z804566442    
     ALATIS   C9    C9    bmse011627   Z804566442    
     ALATIS   C10   C10   bmse011627   Z804566442    
     ALATIS   C11   C11   bmse011627   Z804566442    
     ALATIS   C12   C12   bmse011627   Z804566442    
     ALATIS   N13   N13   bmse011627   Z804566442    
     ALATIS   N14   N14   bmse011627   Z804566442    
     ALATIS   N15   N15   bmse011627   Z804566442    
     ALATIS   O16   O16   bmse011627   Z804566442    
     ALATIS   S17   S17   bmse011627   Z804566442    
     ALATIS   H18   H18   bmse011627   Z804566442    
     ALATIS   H19   H19   bmse011627   Z804566442    
     ALATIS   H20   H20   bmse011627   Z804566442    
     ALATIS   H21   H21   bmse011627   Z804566442    
     ALATIS   H22   H22   bmse011627   Z804566442    
     ALATIS   H23   H23   bmse011627   Z804566442    
     ALATIS   H24   H24   bmse011627   Z804566442    
     ALATIS   H25   H25   bmse011627   Z804566442    
     ALATIS   H26   H26   bmse011627   Z804566442    
     ALATIS   H27   H27   bmse011627   Z804566442    
     ALATIS   H28   H28   bmse011627   Z804566442    
     ALATIS   H29   H29   bmse011627   Z804566442    
     ALATIS   H30   H30   bmse011627   Z804566442    
     ALATIS   H31   H31   bmse011627   Z804566442    
     ALATIS   H32   H32   bmse011627   Z804566442    

   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   C4    C5    yes   N   1    bmse011627   Z804566442    
     2    covalent   AROM   C4    C10   yes   N   2    bmse011627   Z804566442    
     3    covalent   AROM   C5    C11   yes   N   3    bmse011627   Z804566442    
     4    covalent   AROM   C7    C9    yes   N   4    bmse011627   Z804566442    
     5    covalent   AROM   C8    C9    yes   N   5    bmse011627   Z804566442    
     6    covalent   AROM   C10   S17   yes   N   6    bmse011627   Z804566442    
     7    covalent   AROM   N14   C7    yes   N   7    bmse011627   Z804566442    
     8    covalent   AROM   N15   C8    yes   N   8    bmse011627   Z804566442    
     9    covalent   AROM   N15   N14   yes   N   9    bmse011627   Z804566442    
     10   covalent   AROM   S17   C11   yes   N   10   bmse011627   Z804566442    
     11   carbonyl   DOUB   O16   C12   no    N   11   bmse011627   Z804566442    
     12   covalent   SING   C1    C3    no    N   12   bmse011627   Z804566442    
     13   covalent   SING   C1    H18   no    N   13   bmse011627   Z804566442    
     14   covalent   SING   C1    H19   no    N   14   bmse011627   Z804566442    
     15   covalent   SING   C1    H20   no    N   15   bmse011627   Z804566442    
     16   covalent   SING   C2    N15   no    N   16   bmse011627   Z804566442    
     17   covalent   SING   C2    H21   no    N   17   bmse011627   Z804566442    
     18   covalent   SING   C2    H22   no    N   18   bmse011627   Z804566442    
     19   covalent   SING   C2    H23   no    N   19   bmse011627   Z804566442    
     20   covalent   SING   C3    C10   no    N   20   bmse011627   Z804566442    
     21   covalent   SING   C3    H24   no    N   21   bmse011627   Z804566442    
     22   covalent   SING   C3    H25   no    N   22   bmse011627   Z804566442    
     23   covalent   SING   C4    H26   no    N   23   bmse011627   Z804566442    
     24   covalent   SING   C5    H27   no    N   24   bmse011627   Z804566442    
     25   covalent   SING   C6    N13   no    N   25   bmse011627   Z804566442    
     26   covalent   SING   C6    H28   no    N   26   bmse011627   Z804566442    
     27   covalent   SING   C6    H29   no    N   27   bmse011627   Z804566442    
     28   covalent   SING   C7    H30   no    N   28   bmse011627   Z804566442    
     29   covalent   SING   C8    H31   no    N   29   bmse011627   Z804566442    
     30   covalent   SING   C9    C6    no    N   30   bmse011627   Z804566442    
     31   covalent   SING   C12   C11   no    N   31   bmse011627   Z804566442    
     32   amide      SING   N13   C12   no    N   32   bmse011627   Z804566442    
     33   covalent   SING   N13   H32   no    N   33   bmse011627   Z804566442    

   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_ID
      _Chem_comp_db_link.Comp_ID

     no   'wwPDB CCD'   B0Y   'comp ID'   bmse011627   Z804566442    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse011627
   _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   Z804566442              'natural abundance'   1   $assembly_1   1   $entity_1   solute    1    mM   bmse011627   1    
     2   'Potassium phosphate'   'natural abundance'   .   .             .   .           buffer    25   mM   bmse011627   1    
     3   'Potassium chloride'    'natural abundance'   .   .             .   .           salt      50   mM   bmse011627   1    
     4   'Magnesium chloride'    'natural abundance'   .   .             .   .           salt      5    mM   bmse011627   1    
     5   D2O                     'natural abundance'   .   .             .   .           solvent   9    %    bmse011627   1    
     6   H2O                     'natural abundance'   .   .             .   .           solvent   90   %    bmse011627   1    
     7   DMSO                    '[2H U-100%]'         .   .             .   .           solvent   1    %    bmse011627   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      bmse011627
   _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    bmse011627   1    
     pressure      1     .     atm   bmse011627   1    
     temperature   298   0.1   K     bmse011627   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse011627
   _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/   bmse011627   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse011627   1    
     'peak picking'    bmse011627   1    
     processing        bmse011627   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        bmse011627
   _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      bmse011627
   _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   bmse011627   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/             bmse011627   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse011627   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse011627   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse011627   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse011627   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      bmse011627
   _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   bmse011627   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                       bmse011627
   _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   bmse011627   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   bmse011627   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse011627   1    
     2   bmse011627   1    
     3   bmse011627   1    
     4   bmse011627   1    
     5   bmse011627   1    
     6   bmse011627   1    
     7   bmse011627   1    
     8   bmse011627   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   7.4357   7,10_m    bmse011627   1    
     2   1   2.7920   16_q      bmse011627   1    
     3   1   6.8387   12_d_Q3   bmse011627   1    
     4   1   4.6500   SUP       bmse011627   1    
     5   1   7.5146   8_s       bmse011627   1    
     6   1   1.1995   17_t_Q1   bmse011627   1    
     7   1   2.6025   DMSO      bmse011627   1    
     8   1   3.7527   15_s_Q2   bmse011627   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   30.5241   bmse011627   1    
     2   2   1   7.5927    bmse011627   1    
     3   3   1   3.6313    bmse011627   1    
     4   4   1   0.0000    bmse011627   1    
     5   5   1   0.0000    bmse011627   1    
     6   6   1   7.5377    bmse011627   1    
     7   7   1   0.0000    bmse011627   1    
     8   8   1   0.0000    bmse011627   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse011627   1    
     2    bmse011627   1    
     3    bmse011627   1    
     4    bmse011627   1    
     5    bmse011627   1    
     6    bmse011627   1    
     7    bmse011627   1    
     8    bmse011627   1    
     9    bmse011627   1    
     10   bmse011627   1    
     11   bmse011627   1    
     12   bmse011627   1    
     13   bmse011627   1    
     14   bmse011627   1    
     15   bmse011627   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   7.4611   bmse011627   1    
     2    1   7.4102   bmse011627   1    
     3    1   2.7730   bmse011627   1    
     4    1   2.7857   bmse011627   1    
     5    1   2.7983   bmse011627   1    
     6    1   2.8110   bmse011627   1    
     7    1   6.8356   bmse011627   1    
     8    1   6.8417   bmse011627   1    
     9    1   4.6500   bmse011627   1    
     10   1   7.5146   bmse011627   1    
     11   1   1.1869   bmse011627   1    
     12   1   1.1996   bmse011627   1    
     13   1   1.2120   bmse011627   1    
     14   1   2.6025   bmse011627   1    
     15   1   3.7527   bmse011627   1    

   stop_

save_
