data_bmse011320

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse011320
   _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/bmse011320

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

     1   NMR   solution   bmse011320    

   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.   .      bmse011320    
     2    Christian   Richter       C.   .      bmse011320    
     3    Till        Kuehn         T.   .      bmse011320    
     4    Kamal       Azzaoui       K.   .      bmse011320    
     5    Marcel      Blommers      M.   J.J.   bmse011320    
     6    Rebecca     'Del Conte'   R.   .      bmse011320    
     7    Marco       Fragai        M.   .      bmse011320    
     8    Nils        Trieloff      N.   .      bmse011320    
     9    Peter       Schmieder     P.   .      bmse011320    
     10   Marc        Nazare        M.   .      bmse011320    
     11   Edgar       Specker       E.   .      bmse011320    
     12   Vladimir    Ivanov        V.   .      bmse011320    
     13   Hartmut     Oschkinat     H.   .      bmse011320    
     14   Lucia       Banci         L.   .      bmse011320    
     15   Harald      Schwalbe      H.   .      bmse011320    

   stop_

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

     1   iNEXT   'Infrastructure for NMR'   bmse011320    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     spectral_peak_list   1   bmse011320    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '1H chemical shifts'   6   bmse011320    

   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   bmse011320    

   stop_

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

     3   bmse011320.sdf   sdf   na   'Structure Definition File'   bmse011320    

   stop_

save_

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

save_entry_citation
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    entry_citation
   _Citation.Entry_ID        bmse011320
   _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.   .      bmse011320   1    
     2    Christian   Richter       C.   .      bmse011320   1    
     3    Till        Kuehn         T.   .      bmse011320   1    
     4    Kamal       Azzaoui       K.   .      bmse011320   1    
     5    Marcel      Blommers      M.   J.J.   bmse011320   1    
     6    Rebecca     'Del Conte'   R.   .      bmse011320   1    
     7    Marco       Fragai        M.   .      bmse011320   1    
     8    Nils        Trieloff      N.   .      bmse011320   1    
     9    Peter       Schmieder     P.   .      bmse011320   1    
     10   Marc        Nazare        M.   .      bmse011320   1    
     11   Edgar       Specker       E.   .      bmse011320   1    
     12   Vladimir    Ivanov        V.   .      bmse011320   1    
     13   Hartmut     Oschkinat     H.   .      bmse011320   1    
     14   Lucia       Banci         L.   .      bmse011320   1    
     15   Harald      Schwalbe      H.   .      bmse011320   1    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse011320
   _Assembly.ID                    1
   _Assembly.Name                  1-(4-chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
   _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   Z123970702   1   $entity_1   yes   native   no   no   bmse011320   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   Z123970702   C1     C    bmse011320   1    
     2    1   1   1   1   Z123970702   C2     C    bmse011320   1    
     3    1   1   1   1   Z123970702   C3     C    bmse011320   1    
     4    1   1   1   1   Z123970702   C4     C    bmse011320   1    
     5    1   1   1   1   Z123970702   C5     C    bmse011320   1    
     6    1   1   1   1   Z123970702   C6     C    bmse011320   1    
     7    1   1   1   1   Z123970702   C7     C    bmse011320   1    
     8    1   1   1   1   Z123970702   C8     C    bmse011320   1    
     9    1   1   1   1   Z123970702   C9     C    bmse011320   1    
     10   1   1   1   1   Z123970702   C10    C    bmse011320   1    
     11   1   1   1   1   Z123970702   C11    C    bmse011320   1    
     12   1   1   1   1   Z123970702   Cl12   Cl   bmse011320   1    
     13   1   1   1   1   Z123970702   N13    N    bmse011320   1    
     14   1   1   1   1   Z123970702   N14    N    bmse011320   1    
     15   1   1   1   1   Z123970702   O15    O    bmse011320   1    
     16   1   1   1   1   Z123970702   O16    O    bmse011320   1    
     17   1   1   1   1   Z123970702   H17    H    bmse011320   1    
     18   1   1   1   1   Z123970702   H18    H    bmse011320   1    
     19   1   1   1   1   Z123970702   H19    H    bmse011320   1    
     20   1   1   1   1   Z123970702   H20    H    bmse011320   1    
     21   1   1   1   1   Z123970702   H21    H    bmse011320   1    
     22   1   1   1   1   Z123970702   H22    H    bmse011320   1    
     23   1   1   1   1   Z123970702   H23    H    bmse011320   1    
     24   1   1   1   1   Z123970702   H24    H    bmse011320   1    
     25   1   1   1   1   Z123970702   H25    H    bmse011320   1    
     26   1   1   1   1   Z123970702   H26    H    bmse011320   1    
     27   1   1   1   1   Z123970702   H27    H    bmse011320   1    
     28   1   1   1   1   Z123970702   H28    H    bmse011320   1    
     29   1   1   1   1   Z123970702   H29    H    bmse011320   1    
     30   1   1   1   1   Z123970702   H30    H    bmse011320   1    
     31   1   1   1   1   Z123970702   H31    H    bmse011320   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse011320
   _Entity.ID                               1
   _Entity.Name                             1-(4-chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_linkage                     no
   _Entity.Nonpolymer_comp_ID               Z123970702
   _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                   242.70199999999988

   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   Z123970702   $chem_comp_1   bmse011320   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      bmse011320
   _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   bmse011320   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      bmse011320
   _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'   bmse011320   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                     bmse011320
   _Chem_comp.ID                           Z123970702
   _Chem_comp.Provenance                   iNEXT
   _Chem_comp.Name                         1-(4-chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
   _Chem_comp.Type                         non-polymer
   _Chem_comp.Number_atoms_all             31
   _Chem_comp.Number_atoms_nh              16
   _Chem_comp.InChI_code                   InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)
   _Chem_comp.Synonyms                     P4_H04
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Formula                      C11H15ClN2O2
   _Chem_comp.Formula_weight               242.70199999999988
   _Chem_comp.Formula_mono_iso_wt_nat      242.08220541
   _Chem_comp.Formula_mono_iso_wt_13C      253.11910862800005
   _Chem_comp.Formula_mono_iso_wt_15N      244.076275196
   _Chem_comp.Formula_mono_iso_wt_13C_15N  255.11317841400006
   _Chem_comp.Image_file_name              bmse011320.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse011320.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(Cl)C=C1)NC(C)(C)CO                                                                    SMILES             Bruker_TopSpin_FBS   na          bmse011320   Z123970702    
     CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1                                                                       SMILES_CANONICAL   RDKit                2017.09.3   bmse011320   Z123970702    
     CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1                                                                       SMILES_ISOMERIC    RDKit                2017.09.3   bmse011320   Z123970702    
     CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1                                                                       SMILES             RDKit                2017.09.3   bmse011320   Z123970702    
     OCC(NC(=O)Nc1ccc(cc1)Cl)(C)C                                                                       SMILES_CANONICAL   OpenBabel            2.3.2       bmse011320   Z123970702    
     OCC(NC(=O)Nc1ccc(cc1)Cl)(C)C                                                                       SMILES             OpenBabel            2.3.2       bmse011320   Z123970702    
     InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)   InChI              OpenBabel            2.3.2       bmse011320   Z123970702    
     DBHMCYWQGLNEQR-UHFFFAOYSA-N                                                                        InChI_KEY          OpenBabel            2.3.2       bmse011320   Z123970702    
     InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)   InChI              ALATIS               na          bmse011320   Z123970702    

   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    bmse011320   Z123970702    
     C2     C    N   0   no    2    bmse011320   Z123970702    
     C3     C    N   0   yes   3    bmse011320   Z123970702    
     C4     C    N   0   yes   4    bmse011320   Z123970702    
     C5     C    N   0   yes   5    bmse011320   Z123970702    
     C6     C    N   0   yes   6    bmse011320   Z123970702    
     C7     C    N   0   no    7    bmse011320   Z123970702    
     C8     C    N   0   yes   8    bmse011320   Z123970702    
     C9     C    N   0   yes   9    bmse011320   Z123970702    
     C10    C    N   0   no    10   bmse011320   Z123970702    
     C11    C    N   0   no    11   bmse011320   Z123970702    
     Cl12   Cl   N   0   no    12   bmse011320   Z123970702    
     N13    N    N   0   no    13   bmse011320   Z123970702    
     N14    N    N   0   no    14   bmse011320   Z123970702    
     O15    O    N   0   no    15   bmse011320   Z123970702    
     O16    O    N   0   no    16   bmse011320   Z123970702    
     H17    H    N   0   no    17   bmse011320   Z123970702    
     H18    H    N   0   no    18   bmse011320   Z123970702    
     H19    H    N   0   no    19   bmse011320   Z123970702    
     H20    H    N   0   no    20   bmse011320   Z123970702    
     H21    H    N   0   no    21   bmse011320   Z123970702    
     H22    H    N   0   no    22   bmse011320   Z123970702    
     H23    H    N   0   no    23   bmse011320   Z123970702    
     H24    H    N   0   no    24   bmse011320   Z123970702    
     H25    H    N   0   no    25   bmse011320   Z123970702    
     H26    H    N   0   no    26   bmse011320   Z123970702    
     H27    H    N   0   no    27   bmse011320   Z123970702    
     H28    H    N   0   no    28   bmse011320   Z123970702    
     H29    H    N   0   no    29   bmse011320   Z123970702    
     H30    H    N   0   no    30   bmse011320   Z123970702    
     H31    H    N   0   no    31   bmse011320   Z123970702    

   stop_

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

     author   C15    C1     bmse011320   Z123970702    
     author   C16    C2     bmse011320   Z123970702    
     author   C11    C3     bmse011320   Z123970702    
     author   C12    C4     bmse011320   Z123970702    
     author   C10    C5     bmse011320   Z123970702    
     author   C9     C6     bmse011320   Z123970702    
     author   C14    C7     bmse011320   Z123970702    
     author   C7     C8     bmse011320   Z123970702    
     author   C6     C9     bmse011320   Z123970702    
     author   C1     C10    bmse011320   Z123970702    
     author   C5     C11    bmse011320   Z123970702    
     author   Cl8    Cl12   bmse011320   Z123970702    
     author   N3     N13    bmse011320   Z123970702    
     author   N2     N14    bmse011320   Z123970702    
     author   O13    O15    bmse011320   Z123970702    
     author   O4     O16    bmse011320   Z123970702    
     author   H27    H17    bmse011320   Z123970702    
     author   H26    H18    bmse011320   Z123970702    
     author   H28    H19    bmse011320   Z123970702    
     author   H30    H20    bmse011320   Z123970702    
     author   H31    H21    bmse011320   Z123970702    
     author   H29    H22    bmse011320   Z123970702    
     author   H21    H23    bmse011320   Z123970702    
     author   H22    H24    bmse011320   Z123970702    
     author   H20    H25    bmse011320   Z123970702    
     author   H19    H26    bmse011320   Z123970702    
     author   H24    H27    bmse011320   Z123970702    
     author   H25    H28    bmse011320   Z123970702    
     author   H18    H29    bmse011320   Z123970702    
     author   H17    H30    bmse011320   Z123970702    
     author   H23    H31    bmse011320   Z123970702    
     ALATIS   C1     C1     bmse011320   Z123970702    
     ALATIS   C2     C2     bmse011320   Z123970702    
     ALATIS   C3     C3     bmse011320   Z123970702    
     ALATIS   C4     C4     bmse011320   Z123970702    
     ALATIS   C5     C5     bmse011320   Z123970702    
     ALATIS   C6     C6     bmse011320   Z123970702    
     ALATIS   C7     C7     bmse011320   Z123970702    
     ALATIS   C8     C8     bmse011320   Z123970702    
     ALATIS   C9     C9     bmse011320   Z123970702    
     ALATIS   C10    C10    bmse011320   Z123970702    
     ALATIS   C11    C11    bmse011320   Z123970702    
     ALATIS   Cl12   Cl12   bmse011320   Z123970702    
     ALATIS   N13    N13    bmse011320   Z123970702    
     ALATIS   N14    N14    bmse011320   Z123970702    
     ALATIS   O15    O15    bmse011320   Z123970702    
     ALATIS   O16    O16    bmse011320   Z123970702    
     ALATIS   H17    H17    bmse011320   Z123970702    
     ALATIS   H18    H18    bmse011320   Z123970702    
     ALATIS   H19    H19    bmse011320   Z123970702    
     ALATIS   H20    H20    bmse011320   Z123970702    
     ALATIS   H21    H21    bmse011320   Z123970702    
     ALATIS   H22    H22    bmse011320   Z123970702    
     ALATIS   H23    H23    bmse011320   Z123970702    
     ALATIS   H24    H24    bmse011320   Z123970702    
     ALATIS   H25    H25    bmse011320   Z123970702    
     ALATIS   H26    H26    bmse011320   Z123970702    
     ALATIS   H27    H27    bmse011320   Z123970702    
     ALATIS   H28    H28    bmse011320   Z123970702    
     ALATIS   H29    H29    bmse011320   Z123970702    
     ALATIS   H30    H30    bmse011320   Z123970702    
     ALATIS   H31    H31    bmse011320   Z123970702    

   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    bmse011320   Z123970702    
     2    covalent   AROM   C4     C6    yes   N   2    bmse011320   Z123970702    
     3    covalent   AROM   C5     C9    yes   N   3    bmse011320   Z123970702    
     4    covalent   AROM   C6     C9    yes   N   4    bmse011320   Z123970702    
     5    covalent   AROM   C8     C3    yes   N   5    bmse011320   Z123970702    
     6    covalent   AROM   C8     C4    yes   N   6    bmse011320   Z123970702    
     7    carbonyl   DOUB   O16    C10   no    N   7    bmse011320   Z123970702    
     8    covalent   SING   C1     C11   no    N   8    bmse011320   Z123970702    
     9    covalent   SING   C1     H17   no    N   9    bmse011320   Z123970702    
     10   covalent   SING   C1     H18   no    N   10   bmse011320   Z123970702    
     11   covalent   SING   C1     H19   no    N   11   bmse011320   Z123970702    
     12   covalent   SING   C2     C11   no    N   12   bmse011320   Z123970702    
     13   covalent   SING   C2     H20   no    N   13   bmse011320   Z123970702    
     14   covalent   SING   C2     H21   no    N   14   bmse011320   Z123970702    
     15   covalent   SING   C2     H22   no    N   15   bmse011320   Z123970702    
     16   covalent   SING   C3     H23   no    N   16   bmse011320   Z123970702    
     17   covalent   SING   C4     H24   no    N   17   bmse011320   Z123970702    
     18   covalent   SING   C5     H25   no    N   18   bmse011320   Z123970702    
     19   covalent   SING   C6     H26   no    N   19   bmse011320   Z123970702    
     20   covalent   SING   C7     C11   no    N   20   bmse011320   Z123970702    
     21   covalent   SING   C7     H27   no    N   21   bmse011320   Z123970702    
     22   covalent   SING   C7     H28   no    N   22   bmse011320   Z123970702    
     23   covalent   SING   C9     N13   no    N   23   bmse011320   Z123970702    
     24   covalent   SING   C11    N14   no    N   24   bmse011320   Z123970702    
     25   covalent   SING   Cl12   C8    no    N   25   bmse011320   Z123970702    
     26   amide      SING   N13    C10   no    N   26   bmse011320   Z123970702    
     27   covalent   SING   N13    H29   no    N   27   bmse011320   Z123970702    
     28   amide      SING   N14    C10   no    N   28   bmse011320   Z123970702    
     29   covalent   SING   N14    H30   no    N   29   bmse011320   Z123970702    
     30   covalent   SING   O15    C7    no    N   30   bmse011320   Z123970702    
     31   covalent   SING   O15    H31   no    N   31   bmse011320   Z123970702    

   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'   S9V   'comp ID'   bmse011320   Z123970702    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse011320
   _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   Z123970702              'natural abundance'   1   $assembly_1   1   $entity_1   solute    1    mM   bmse011320   1    
     2   'Potassium phosphate'   'natural abundance'   .   .             .   .           buffer    25   mM   bmse011320   1    
     3   'Potassium chloride'    'natural abundance'   .   .             .   .           salt      50   mM   bmse011320   1    
     4   'Magnesium chloride'    'natural abundance'   .   .             .   .           salt      5    mM   bmse011320   1    
     5   D2O                     'natural abundance'   .   .             .   .           solvent   9    %    bmse011320   1    
     6   H2O                     'natural abundance'   .   .             .   .           solvent   90   %    bmse011320   1    
     7   DMSO                    '[2H U-100%]'         .   .             .   .           solvent   1    %    bmse011320   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      bmse011320
   _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    bmse011320   1    
     pressure      1     .     atm   bmse011320   1    
     temperature   298   0.1   K     bmse011320   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse011320
   _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/   bmse011320   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse011320   1    
     'peak picking'    bmse011320   1    
     processing        bmse011320   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        bmse011320
   _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      bmse011320
   _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   bmse011320   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/             bmse011320   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse011320   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse011320   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse011320   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse011320   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      bmse011320
   _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   bmse011320   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                       bmse011320
   _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   bmse011320   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   bmse011320   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse011320   1    
     2   bmse011320   1    
     3   bmse011320   1    
     4   bmse011320   1    
     5   bmse011320   1    
     6   bmse011320   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   4.6500   SUP          bmse011320   1    
     2   1   1.1981   15,16_s_Q1   bmse011320   1    
     3   1   7.1734   9,10_d_Q3    bmse011320   1    
     4   1   3.5543   14_s_Q2      bmse011320   1    
     5   1   2.6028   DMSO         bmse011320   1    
     6   1   7.2693   11,12_m      bmse011320   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   0.0000   bmse011320   1    
     2   2   1   0.0000   bmse011320   1    
     3   3   1   8.8031   bmse011320   1    
     4   4   1   0.0000   bmse011320   1    
     5   5   1   1.9532   bmse011320   1    
     6   6   1   8.6931   bmse011320   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse011320   1    
     2    bmse011320   1    
     3    bmse011320   1    
     4    bmse011320   1    
     5    bmse011320   1    
     6    bmse011320   1    
     7    bmse011320   1    
     8    bmse011320   1    
     9    bmse011320   1    
     10   bmse011320   1    
     11   bmse011320   1    
     12   bmse011320   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   4.6500   bmse011320   1    
     2    1   1.1981   bmse011320   1    
     3    1   7.1660   bmse011320   1    
     4    1   7.1807   bmse011320   1    
     5    1   3.5543   bmse011320   1    
     6    1   2.5963   bmse011320   1    
     7    1   2.6000   bmse011320   1    
     8    1   2.6029   bmse011320   1    
     9    1   2.6056   bmse011320   1    
     10   1   2.6093   bmse011320   1    
     11   1   7.2766   bmse011320   1    
     12   1   7.2621   bmse011320   1    

   stop_

save_
