data_bmse011616

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse011616
   _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/bmse011616

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

     1   NMR   solution   bmse011616    

   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.   .      bmse011616    
     2    Christian   Richter       C.   .      bmse011616    
     3    Till        Kuehn         T.   .      bmse011616    
     4    Kamal       Azzaoui       K.   .      bmse011616    
     5    Marcel      Blommers      M.   J.J.   bmse011616    
     6    Rebecca     'Del Conte'   R.   .      bmse011616    
     7    Marco       Fragai        M.   .      bmse011616    
     8    Nils        Trieloff      N.   .      bmse011616    
     9    Peter       Schmieder     P.   .      bmse011616    
     10   Marc        Nazare        M.   .      bmse011616    
     11   Edgar       Specker       E.   .      bmse011616    
     12   Vladimir    Ivanov        V.   .      bmse011616    
     13   Hartmut     Oschkinat     H.   .      bmse011616    
     14   Lucia       Banci         L.   .      bmse011616    
     15   Harald      Schwalbe      H.   .      bmse011616    

   stop_

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

     1   iNEXT   'Infrastructure for NMR'   bmse011616    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     spectral_peak_list   1   bmse011616    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '1H chemical shifts'   12   bmse011616    

   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   .   bmse011616    

   stop_

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

     3   bmse011616.sdf   sdf   na   'Structure Definition File'   bmse011616    

   stop_

save_

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

save_entry_citation
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    entry_citation
   _Citation.Entry_ID        bmse011616
   _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.   .      bmse011616   1    
     2    Christian   Richter       C.   .      bmse011616   1    
     3    Till        Kuehn         T.   .      bmse011616   1    
     4    Kamal       Azzaoui       K.   .      bmse011616   1    
     5    Marcel      Blommers      M.   J.J.   bmse011616   1    
     6    Rebecca     'Del Conte'   R.   .      bmse011616   1    
     7    Marco       Fragai        M.   .      bmse011616   1    
     8    Nils        Trieloff      N.   .      bmse011616   1    
     9    Peter       Schmieder     P.   .      bmse011616   1    
     10   Marc        Nazare        M.   .      bmse011616   1    
     11   Edgar       Specker       E.   .      bmse011616   1    
     12   Vladimir    Ivanov        V.   .      bmse011616   1    
     13   Hartmut     Oschkinat     H.   .      bmse011616   1    
     14   Lucia       Banci         L.   .      bmse011616   1    
     15   Harald      Schwalbe      H.   .      bmse011616   1    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse011616
   _Assembly.ID                    1
   _Assembly.Name                  (2S)-2-[(3-fluoropyridin-2-yl)-methylamino]propan-1-ol
   _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   Z2017168803   1   $entity_1   yes   native   no   no   bmse011616   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   Z2017168803   C1    C   bmse011616   1    
     2    1   1   1   1   Z2017168803   C2    C   bmse011616   1    
     3    1   1   1   1   Z2017168803   C3    C   bmse011616   1    
     4    1   1   1   1   Z2017168803   C4    C   bmse011616   1    
     5    1   1   1   1   Z2017168803   C5    C   bmse011616   1    
     6    1   1   1   1   Z2017168803   C6    C   bmse011616   1    
     7    1   1   1   1   Z2017168803   C7    C   bmse011616   1    
     8    1   1   1   1   Z2017168803   C8    C   bmse011616   1    
     9    1   1   1   1   Z2017168803   C9    C   bmse011616   1    
     10   1   1   1   1   Z2017168803   F10   F   bmse011616   1    
     11   1   1   1   1   Z2017168803   N11   N   bmse011616   1    
     12   1   1   1   1   Z2017168803   N12   N   bmse011616   1    
     13   1   1   1   1   Z2017168803   O13   O   bmse011616   1    
     14   1   1   1   1   Z2017168803   H14   H   bmse011616   1    
     15   1   1   1   1   Z2017168803   H15   H   bmse011616   1    
     16   1   1   1   1   Z2017168803   H16   H   bmse011616   1    
     17   1   1   1   1   Z2017168803   H17   H   bmse011616   1    
     18   1   1   1   1   Z2017168803   H18   H   bmse011616   1    
     19   1   1   1   1   Z2017168803   H19   H   bmse011616   1    
     20   1   1   1   1   Z2017168803   H20   H   bmse011616   1    
     21   1   1   1   1   Z2017168803   H21   H   bmse011616   1    
     22   1   1   1   1   Z2017168803   H22   H   bmse011616   1    
     23   1   1   1   1   Z2017168803   H23   H   bmse011616   1    
     24   1   1   1   1   Z2017168803   H24   H   bmse011616   1    
     25   1   1   1   1   Z2017168803   H25   H   bmse011616   1    
     26   1   1   1   1   Z2017168803   H26   H   bmse011616   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse011616
   _Entity.ID                               1
   _Entity.Name                             (2S)-2-[(3-fluoropyridin-2-yl)-methylamino]propan-1-ol
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_linkage                     no
   _Entity.Nonpolymer_comp_ID               Z2017168803
   _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                   184.21072319999988

   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   Z2017168803   $chem_comp_1   bmse011616   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      bmse011616
   _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   bmse011616   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      bmse011616
   _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'   bmse011616   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                     bmse011616
   _Chem_comp.ID                           Z2017168803
   _Chem_comp.Provenance                   iNEXT
   _Chem_comp.Name                         (2S)-2-[(3-fluoropyridin-2-yl)-methylamino]propan-1-ol
   _Chem_comp.Type                         non-polymer
   _Chem_comp.Number_atoms_all             26
   _Chem_comp.Number_atoms_nh              13
   _Chem_comp.InChI_code                   InChI=1S/C9H13FN2O/c1-7(6-13)12(2)9-8(10)4-3-5-11-9/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1
   _Chem_comp.Synonyms                     P7_H05
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Formula                      C9H13FN2O
   _Chem_comp.Formula_weight               184.21072319999988
   _Chem_comp.Formula_mono_iso_wt_nat      184.101191266
   _Chem_comp.Formula_mono_iso_wt_13C      193.13138480800004
   _Chem_comp.Formula_mono_iso_wt_15N      186.095261052
   _Chem_comp.Formula_mono_iso_wt_13C_15N  195.12545459400005
   _Chem_comp.Image_file_name              bmse011616.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse011616.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

     FC1=CC=CN=C1N(C)C(C)CO                                                               SMILES             Bruker_TopSpin_FBS   na          bmse011616   Z2017168803    
     CC(CO)N(C)c1ncccc1F                                                                  SMILES_CANONICAL   RDKit                2017.09.3   bmse011616   Z2017168803    
     CC(CO)N(C)c1ncccc1F                                                                  SMILES_ISOMERIC    RDKit                2017.09.3   bmse011616   Z2017168803    
     CC(CO)N(C)c1ncccc1F                                                                  SMILES             RDKit                2017.09.3   bmse011616   Z2017168803    
     OC[C@@H](N(c1ncccc1F)C)C                                                             SMILES_CANONICAL   OpenBabel            2.3.2       bmse011616   Z2017168803    
     OC[C@@H](N(c1ncccc1F)C)C                                                             SMILES             OpenBabel            2.3.2       bmse011616   Z2017168803    
     InChI=1S/C9H13FN2O/c1-7(6-13)12(2)9-8(10)4-3-5-11-9/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1   InChI              OpenBabel            2.3.2       bmse011616   Z2017168803    
     FOQPKOCSXTYZBW-ZETCQYMHSA-N                                                          InChI_KEY          OpenBabel            2.3.2       bmse011616   Z2017168803    
     InChI=1S/C9H13FN2O/c1-7(6-13)12(2)9-8(10)4-3-5-11-9/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1   InChI              ALATIS               na          bmse011616   Z2017168803    

   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    bmse011616   Z2017168803    
     C2    C   N   0   no    2    bmse011616   Z2017168803    
     C3    C   N   0   yes   3    bmse011616   Z2017168803    
     C4    C   N   0   yes   4    bmse011616   Z2017168803    
     C5    C   N   0   yes   5    bmse011616   Z2017168803    
     C6    C   N   0   no    6    bmse011616   Z2017168803    
     C7    C   S   0   no    7    bmse011616   Z2017168803    
     C8    C   N   0   yes   8    bmse011616   Z2017168803    
     C9    C   N   0   yes   9    bmse011616   Z2017168803    
     F10   F   N   0   no    10   bmse011616   Z2017168803    
     N11   N   N   0   yes   11   bmse011616   Z2017168803    
     N12   N   N   0   no    12   bmse011616   Z2017168803    
     O13   O   N   0   no    13   bmse011616   Z2017168803    
     H14   H   N   0   no    14   bmse011616   Z2017168803    
     H15   H   N   0   no    15   bmse011616   Z2017168803    
     H16   H   N   0   no    16   bmse011616   Z2017168803    
     H17   H   N   0   no    17   bmse011616   Z2017168803    
     H18   H   N   0   no    18   bmse011616   Z2017168803    
     H19   H   N   0   no    19   bmse011616   Z2017168803    
     H20   H   N   0   no    20   bmse011616   Z2017168803    
     H21   H   N   0   no    21   bmse011616   Z2017168803    
     H22   H   N   0   no    22   bmse011616   Z2017168803    
     H23   H   N   0   no    23   bmse011616   Z2017168803    
     H24   H   N   0   no    24   bmse011616   Z2017168803    
     H25   H   N   0   no    25   bmse011616   Z2017168803    
     H26   H   N   0   no    26   bmse011616   Z2017168803    

   stop_

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

     author   C12   C1    bmse011616   Z2017168803    
     author   C7    C2    bmse011616   Z2017168803    
     author   C13   C3    bmse011616   Z2017168803    
     author   C11   C4    bmse011616   Z2017168803    
     author   C9    C5    bmse011616   Z2017168803    
     author   C10   C6    bmse011616   Z2017168803    
     author   C5    C7    bmse011616   Z2017168803    
     author   C4    C8    bmse011616   Z2017168803    
     author   C1    C9    bmse011616   Z2017168803    
     author   F6    F10   bmse011616   Z2017168803    
     author   N3    N11   bmse011616   Z2017168803    
     author   N2    N12   bmse011616   Z2017168803    
     author   O8    O13   bmse011616   Z2017168803    
     author   H23   H14   bmse011616   Z2017168803    
     author   H25   H15   bmse011616   Z2017168803    
     author   H24   H16   bmse011616   Z2017168803    
     author   H15   H17   bmse011616   Z2017168803    
     author   H16   H18   bmse011616   Z2017168803    
     author   H17   H19   bmse011616   Z2017168803    
     author   H26   H20   bmse011616   Z2017168803    
     author   H22   H21   bmse011616   Z2017168803    
     author   H19   H22   bmse011616   Z2017168803    
     author   H20   H23   bmse011616   Z2017168803    
     author   H21   H24   bmse011616   Z2017168803    
     author   H14   H25   bmse011616   Z2017168803    
     author   H18   H26   bmse011616   Z2017168803    
     ALATIS   C1    C1    bmse011616   Z2017168803    
     ALATIS   C2    C2    bmse011616   Z2017168803    
     ALATIS   C3    C3    bmse011616   Z2017168803    
     ALATIS   C4    C4    bmse011616   Z2017168803    
     ALATIS   C5    C5    bmse011616   Z2017168803    
     ALATIS   C6    C6    bmse011616   Z2017168803    
     ALATIS   C7    C7    bmse011616   Z2017168803    
     ALATIS   C8    C8    bmse011616   Z2017168803    
     ALATIS   C9    C9    bmse011616   Z2017168803    
     ALATIS   F10   F10   bmse011616   Z2017168803    
     ALATIS   N11   N11   bmse011616   Z2017168803    
     ALATIS   N12   N12   bmse011616   Z2017168803    
     ALATIS   O13   O13   bmse011616   Z2017168803    
     ALATIS   H14   H14   bmse011616   Z2017168803    
     ALATIS   H15   H15   bmse011616   Z2017168803    
     ALATIS   H16   H16   bmse011616   Z2017168803    
     ALATIS   H17   H17   bmse011616   Z2017168803    
     ALATIS   H18   H18   bmse011616   Z2017168803    
     ALATIS   H19   H19   bmse011616   Z2017168803    
     ALATIS   H20   H20   bmse011616   Z2017168803    
     ALATIS   H21   H21   bmse011616   Z2017168803    
     ALATIS   H22   H22   bmse011616   Z2017168803    
     ALATIS   H23   H23   bmse011616   Z2017168803    
     ALATIS   H24   H24   bmse011616   Z2017168803    
     ALATIS   H25   H25   bmse011616   Z2017168803    
     ALATIS   H26   H26   bmse011616   Z2017168803    

   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    C4    yes   N   1    bmse011616   Z2017168803    
     2    covalent   AROM   C3    C5    yes   N   2    bmse011616   Z2017168803    
     3    covalent   AROM   C4    C8    yes   N   3    bmse011616   Z2017168803    
     4    covalent   AROM   C5    N11   yes   N   4    bmse011616   Z2017168803    
     5    covalent   AROM   C8    C9    yes   N   5    bmse011616   Z2017168803    
     6    covalent   AROM   N11   C9    yes   N   6    bmse011616   Z2017168803    
     7    covalent   SING   C1    H14   no    N   7    bmse011616   Z2017168803    
     8    covalent   SING   C1    H15   no    N   8    bmse011616   Z2017168803    
     9    covalent   SING   C1    H16   no    N   9    bmse011616   Z2017168803    
     10   covalent   SING   C2    N12   no    N   10   bmse011616   Z2017168803    
     11   covalent   SING   C2    H17   no    N   11   bmse011616   Z2017168803    
     12   covalent   SING   C2    H18   no    N   12   bmse011616   Z2017168803    
     13   covalent   SING   C2    H19   no    N   13   bmse011616   Z2017168803    
     14   covalent   SING   C3    H20   no    N   14   bmse011616   Z2017168803    
     15   covalent   SING   C4    H21   no    N   15   bmse011616   Z2017168803    
     16   covalent   SING   C5    H22   no    N   16   bmse011616   Z2017168803    
     17   covalent   SING   C6    H23   no    N   17   bmse011616   Z2017168803    
     18   covalent   SING   C6    H24   no    N   18   bmse011616   Z2017168803    
     19   covalent   SING   C7    C1    no    N   19   bmse011616   Z2017168803    
     20   covalent   SING   C7    C6    no    N   20   bmse011616   Z2017168803    
     21   covalent   SING   C7    N12   no    N   21   bmse011616   Z2017168803    
     22   covalent   SING   C7    H25   no    N   22   bmse011616   Z2017168803    
     23   covalent   SING   F10   C8    no    N   23   bmse011616   Z2017168803    
     24   covalent   SING   N12   C9    no    N   24   bmse011616   Z2017168803    
     25   covalent   SING   O13   C6    no    N   25   bmse011616   Z2017168803    
     26   covalent   SING   O13   H26   no    N   26   bmse011616   Z2017168803    

   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'   O0V   'comp ID'   bmse011616   Z2017168803    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse011616
   _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   Z2017168803             'natural abundance'   1   $assembly_1   1   $entity_1   solute    1    mM   bmse011616   1    
     2   'Potassium phosphate'   'natural abundance'   .   .             .   .           buffer    25   mM   bmse011616   1    
     3   'Potassium chloride'    'natural abundance'   .   .             .   .           salt      50   mM   bmse011616   1    
     4   'Magnesium chloride'    'natural abundance'   .   .             .   .           salt      5    mM   bmse011616   1    
     5   D2O                     'natural abundance'   .   .             .   .           solvent   9    %    bmse011616   1    
     6   H2O                     'natural abundance'   .   .             .   .           solvent   90   %    bmse011616   1    
     7   DMSO                    '[2H U-100%]'         .   .             .   .           solvent   1    %    bmse011616   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      bmse011616
   _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    bmse011616   1    
     pressure      1     .     atm   bmse011616   1    
     temperature   298   0.1   K     bmse011616   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse011616
   _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/   bmse011616   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse011616   1    
     'peak picking'    bmse011616   1    
     processing        bmse011616   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        bmse011616
   _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      bmse011616
   _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   bmse011616   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/             bmse011616   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse011616   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse011616   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse011616   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse011616   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      bmse011616
   _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   bmse011616   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                       bmse011616
   _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   bmse011616   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   bmse011616   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse011616   1    
     4    bmse011616   1    
     6    bmse011616   1    
     7    bmse011616   1    
     8    bmse011616   1    
     9    bmse011616   1    
     10   bmse011616   1    
     11   bmse011616   1    
     12   bmse011616   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   7.3794   11_ddd     bmse011616   1    
     2   1   3.5098   10_dd      bmse011616   1    
     3   1   2.7627   7_d_Q2     bmse011616   1    
     4   1   4.6500   SUP        bmse011616   1    
     5   1   6.8198   13_m       bmse011616   1    
     6   1   1.0382   12_d_Q1    bmse011616   1    
     7   1   2.6115   DMSO_8_m   bmse011616   1    
     8   1   3.6728   10_m_Q3    bmse011616   1    
     9   1   7.8257   9_d        bmse011616   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   13.4248   bmse011616   1    
     2    1   1   7.9228    bmse011616   1    
     3    1   1   1.3205    bmse011616   1    
     4    2   1   11.6092   bmse011616   1    
     5    2   1   5.0068    bmse011616   1    
     6    3   1   1.4305    bmse011616   1    
     7    4   1   0.0000    bmse011616   1    
     8    5   1   2.6960    bmse011616   1    
     9    6   1   6.8224    bmse011616   1    
     10   7   1   47.9231   bmse011616   1    
     11   8   1   4.5116    bmse011616   1    
     12   9   1   5.0618    bmse011616   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse011616   1    
     2    bmse011616   1    
     3    bmse011616   1    
     4    bmse011616   1    
     5    bmse011616   1    
     6    bmse011616   1    
     7    bmse011616   1    
     8    bmse011616   1    
     9    bmse011616   1    
     10   bmse011616   1    
     11   bmse011616   1    
     12   bmse011616   1    
     13   bmse011616   1    
     14   bmse011616   1    
     15   bmse011616   1    
     16   bmse011616   1    
     17   bmse011616   1    
     18   bmse011616   1    
     19   bmse011616   1    
     20   bmse011616   1    
     21   bmse011616   1    
     22   bmse011616   1    
     23   bmse011616   1    
     24   bmse011616   1    
     25   bmse011616   1    
     26   bmse011616   1    
     27   bmse011616   1    
     28   bmse011616   1    
     29   bmse011616   1    
     30   bmse011616   1    
     31   bmse011616   1    
     32   bmse011616   1    
     33   bmse011616   1    
     34   bmse011616   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   7.3983   bmse011616   1    
     2    1   7.3961   bmse011616   1    
     3    1   7.3851   bmse011616   1    
     4    1   7.3829   bmse011616   1    
     5    1   7.3760   bmse011616   1    
     6    1   7.3738   bmse011616   1    
     7    1   7.3628   bmse011616   1    
     8    1   7.3606   bmse011616   1    
     9    1   3.5237   bmse011616   1    
     10   1   3.5152   bmse011616   1    
     11   1   3.5042   bmse011616   1    
     12   1   3.4960   bmse011616   1    
     13   1   2.7615   bmse011616   1    
     14   1   2.7639   bmse011616   1    
     15   1   4.6500   bmse011616   1    
     16   1   6.8333   bmse011616   1    
     17   1   6.8278   bmse011616   1    
     18   1   6.8250   bmse011616   1    
     19   1   6.8197   bmse011616   1    
     20   1   6.8146   bmse011616   1    
     21   1   6.8118   bmse011616   1    
     22   1   6.8063   bmse011616   1    
     23   1   1.0325   bmse011616   1    
     24   1   1.0439   bmse011616   1    
     25   1   2.6514   bmse011616   1    
     26   1   2.5716   bmse011616   1    
     27   1   3.6916   bmse011616   1    
     28   1   3.6889   bmse011616   1    
     29   1   3.6725   bmse011616   1    
     30   1   3.6696   bmse011616   1    
     31   1   3.6568   bmse011616   1    
     32   1   3.6540   bmse011616   1    
     33   1   7.8215   bmse011616   1    
     34   1   7.8299   bmse011616   1    

   stop_

save_
