data_bmse011306

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse011306
   _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/bmse011306

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

     1   NMR   solution   bmse011306    

   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.   .      bmse011306    
     2    Christian   Richter       C.   .      bmse011306    
     3    Till        Kuehn         T.   .      bmse011306    
     4    Kamal       Azzaoui       K.   .      bmse011306    
     5    Marcel      Blommers      M.   J.J.   bmse011306    
     6    Rebecca     'Del Conte'   R.   .      bmse011306    
     7    Marco       Fragai        M.   .      bmse011306    
     8    Nils        Trieloff      N.   .      bmse011306    
     9    Peter       Schmieder     P.   .      bmse011306    
     10   Marc        Nazare        M.   .      bmse011306    
     11   Edgar       Specker       E.   .      bmse011306    
     12   Vladimir    Ivanov        V.   .      bmse011306    
     13   Hartmut     Oschkinat     H.   .      bmse011306    
     14   Lucia       Banci         L.   .      bmse011306    
     15   Harald      Schwalbe      H.   .      bmse011306    

   stop_

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

     1   iNEXT   'Infrastructure for NMR'   bmse011306    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     spectral_peak_list   1   bmse011306    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '1H chemical shifts'   7   bmse011306    

   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   .   bmse011306    

   stop_

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

     3   bmse011306.sdf   sdf   na   'Structure Definition File'   bmse011306    

   stop_

save_

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

save_entry_citation
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    entry_citation
   _Citation.Entry_ID        bmse011306
   _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.   .      bmse011306   1    
     2    Christian   Richter       C.   .      bmse011306   1    
     3    Till        Kuehn         T.   .      bmse011306   1    
     4    Kamal       Azzaoui       K.   .      bmse011306   1    
     5    Marcel      Blommers      M.   J.J.   bmse011306   1    
     6    Rebecca     'Del Conte'   R.   .      bmse011306   1    
     7    Marco       Fragai        M.   .      bmse011306   1    
     8    Nils        Trieloff      N.   .      bmse011306   1    
     9    Peter       Schmieder     P.   .      bmse011306   1    
     10   Marc        Nazare        M.   .      bmse011306   1    
     11   Edgar       Specker       E.   .      bmse011306   1    
     12   Vladimir    Ivanov        V.   .      bmse011306   1    
     13   Hartmut     Oschkinat     H.   .      bmse011306   1    
     14   Lucia       Banci         L.   .      bmse011306   1    
     15   Harald      Schwalbe      H.   .      bmse011306   1    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse011306
   _Assembly.ID                    1
   _Assembly.Name                  2-cyclohexyl-N-(1,2,4-triazol-4-yl)acetamide
   _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   Z57261895   1   $entity_1   yes   native   no   no   bmse011306   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   Z57261895   C1    C   bmse011306   1    
     2    1   1   1   1   Z57261895   C2    C   bmse011306   1    
     3    1   1   1   1   Z57261895   C3    C   bmse011306   1    
     4    1   1   1   1   Z57261895   C4    C   bmse011306   1    
     5    1   1   1   1   Z57261895   C5    C   bmse011306   1    
     6    1   1   1   1   Z57261895   C6    C   bmse011306   1    
     7    1   1   1   1   Z57261895   C7    C   bmse011306   1    
     8    1   1   1   1   Z57261895   C8    C   bmse011306   1    
     9    1   1   1   1   Z57261895   C9    C   bmse011306   1    
     10   1   1   1   1   Z57261895   C10   C   bmse011306   1    
     11   1   1   1   1   Z57261895   N11   N   bmse011306   1    
     12   1   1   1   1   Z57261895   N12   N   bmse011306   1    
     13   1   1   1   1   Z57261895   N13   N   bmse011306   1    
     14   1   1   1   1   Z57261895   N14   N   bmse011306   1    
     15   1   1   1   1   Z57261895   O15   O   bmse011306   1    
     16   1   1   1   1   Z57261895   H16   H   bmse011306   1    
     17   1   1   1   1   Z57261895   H17   H   bmse011306   1    
     18   1   1   1   1   Z57261895   H18   H   bmse011306   1    
     19   1   1   1   1   Z57261895   H19   H   bmse011306   1    
     20   1   1   1   1   Z57261895   H20   H   bmse011306   1    
     21   1   1   1   1   Z57261895   H21   H   bmse011306   1    
     22   1   1   1   1   Z57261895   H22   H   bmse011306   1    
     23   1   1   1   1   Z57261895   H23   H   bmse011306   1    
     24   1   1   1   1   Z57261895   H24   H   bmse011306   1    
     25   1   1   1   1   Z57261895   H25   H   bmse011306   1    
     26   1   1   1   1   Z57261895   H26   H   bmse011306   1    
     27   1   1   1   1   Z57261895   H27   H   bmse011306   1    
     28   1   1   1   1   Z57261895   H28   H   bmse011306   1    
     29   1   1   1   1   Z57261895   H29   H   bmse011306   1    
     30   1   1   1   1   Z57261895   H30   H   bmse011306   1    
     31   1   1   1   1   Z57261895   H31   H   bmse011306   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse011306
   _Entity.ID                               1
   _Entity.Name                             2-cyclohexyl-N-(1,2,4-triazol-4-yl)acetamide
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_linkage                     no
   _Entity.Nonpolymer_comp_ID               Z57261895
   _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                   208.26023999999984

   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   Z57261895   $chem_comp_1   bmse011306   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      bmse011306
   _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   bmse011306   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      bmse011306
   _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'   bmse011306   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                     bmse011306
   _Chem_comp.ID                           Z57261895
   _Chem_comp.Provenance                   iNEXT
   _Chem_comp.Name                         2-cyclohexyl-N-(1,2,4-triazol-4-yl)acetamide
   _Chem_comp.Type                         non-polymer
   _Chem_comp.Number_atoms_all             31
   _Chem_comp.Number_atoms_nh              15
   _Chem_comp.InChI_code                   InChI=1S/C10H16N4O/c15-10(13-14-7-11-12-8-14)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,13,15)
   _Chem_comp.Synonyms                     P4_B03
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Formula                      C10H16N4O
   _Chem_comp.Formula_weight               208.26023999999984
   _Chem_comp.Formula_mono_iso_wt_nat      208.132411152
   _Chem_comp.Formula_mono_iso_wt_13C      218.16595953200004
   _Chem_comp.Formula_mono_iso_wt_15N      212.12055072400003
   _Chem_comp.Formula_mono_iso_wt_13C_15N  222.15409910400007
   _Chem_comp.Image_file_name              bmse011306.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse011306.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(NN1C=NN=C1)CC2CCCCC2                                                             SMILES             Bruker_TopSpin_FBS   na          bmse011306   Z57261895    
     O=C(CC1CCCCC1)Nn1cnnc1                                                               SMILES_CANONICAL   RDKit                2017.09.3   bmse011306   Z57261895    
     O=C(CC1CCCCC1)Nn1cnnc1                                                               SMILES_ISOMERIC    RDKit                2017.09.3   bmse011306   Z57261895    
     O=C(CC1CCCCC1)Nn1cnnc1                                                               SMILES             RDKit                2017.09.3   bmse011306   Z57261895    
     O=C(Nn1cnnc1)CC1CCCCC1                                                               SMILES_CANONICAL   OpenBabel            2.3.2       bmse011306   Z57261895    
     O=C(Nn1cnnc1)CC1CCCCC1                                                               SMILES             OpenBabel            2.3.2       bmse011306   Z57261895    
     InChI=1S/C10H16N4O/c15-10(13-14-7-11-12-8-14)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,13,15)   InChI              OpenBabel            2.3.2       bmse011306   Z57261895    
     AOBWCUAFPHIXSM-UHFFFAOYSA-N                                                          InChI_KEY          OpenBabel            2.3.2       bmse011306   Z57261895    
     InChI=1S/C10H16N4O/c15-10(13-14-7-11-12-8-14)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,13,15)   InChI              ALATIS               na          bmse011306   Z57261895    

   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    bmse011306   Z57261895    
     C2    C   N   0   no    2    bmse011306   Z57261895    
     C3    C   N   0   no    3    bmse011306   Z57261895    
     C4    C   N   0   no    4    bmse011306   Z57261895    
     C5    C   N   0   no    5    bmse011306   Z57261895    
     C6    C   N   0   no    6    bmse011306   Z57261895    
     C7    C   N   0   yes   7    bmse011306   Z57261895    
     C8    C   N   0   yes   8    bmse011306   Z57261895    
     C9    C   N   0   no    9    bmse011306   Z57261895    
     C10   C   N   0   no    10   bmse011306   Z57261895    
     N11   N   N   0   yes   11   bmse011306   Z57261895    
     N12   N   N   0   yes   12   bmse011306   Z57261895    
     N13   N   N   0   no    13   bmse011306   Z57261895    
     N14   N   N   0   yes   14   bmse011306   Z57261895    
     O15   O   N   0   no    15   bmse011306   Z57261895    
     H16   H   N   0   no    16   bmse011306   Z57261895    
     H17   H   N   0   no    17   bmse011306   Z57261895    
     H18   H   N   0   no    18   bmse011306   Z57261895    
     H19   H   N   0   no    19   bmse011306   Z57261895    
     H20   H   N   0   no    20   bmse011306   Z57261895    
     H21   H   N   0   no    21   bmse011306   Z57261895    
     H22   H   N   0   no    22   bmse011306   Z57261895    
     H23   H   N   0   no    23   bmse011306   Z57261895    
     H24   H   N   0   no    24   bmse011306   Z57261895    
     H25   H   N   0   no    25   bmse011306   Z57261895    
     H26   H   N   0   no    26   bmse011306   Z57261895    
     H27   H   N   0   no    27   bmse011306   Z57261895    
     H28   H   N   0   no    28   bmse011306   Z57261895    
     H29   H   N   0   no    29   bmse011306   Z57261895    
     H30   H   N   0   no    30   bmse011306   Z57261895    
     H31   H   N   0   no    31   bmse011306   Z57261895    

   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    bmse011306   Z57261895    
     author   C13   C2    bmse011306   Z57261895    
     author   C14   C3    bmse011306   Z57261895    
     author   C12   C4    bmse011306   Z57261895    
     author   C11   C5    bmse011306   Z57261895    
     author   C9    C6    bmse011306   Z57261895    
     author   C4    C7    bmse011306   Z57261895    
     author   C5    C8    bmse011306   Z57261895    
     author   C10   C9    bmse011306   Z57261895    
     author   C6    C10   bmse011306   Z57261895    
     author   N2    N11   bmse011306   Z57261895    
     author   N3    N12   bmse011306   Z57261895    
     author   N7    N13   bmse011306   Z57261895    
     author   N1    N14   bmse011306   Z57261895    
     author   O8    O15   bmse011306   Z57261895    
     author   H30   H16   bmse011306   Z57261895    
     author   H31   H17   bmse011306   Z57261895    
     author   H26   H18   bmse011306   Z57261895    
     author   H27   H19   bmse011306   Z57261895    
     author   H28   H20   bmse011306   Z57261895    
     author   H29   H21   bmse011306   Z57261895    
     author   H24   H22   bmse011306   Z57261895    
     author   H25   H23   bmse011306   Z57261895    
     author   H22   H24   bmse011306   Z57261895    
     author   H23   H25   bmse011306   Z57261895    
     author   H19   H26   bmse011306   Z57261895    
     author   H20   H27   bmse011306   Z57261895    
     author   H16   H28   bmse011306   Z57261895    
     author   H17   H29   bmse011306   Z57261895    
     author   H21   H30   bmse011306   Z57261895    
     author   H18   H31   bmse011306   Z57261895    
     ALATIS   C1    C1    bmse011306   Z57261895    
     ALATIS   C2    C2    bmse011306   Z57261895    
     ALATIS   C3    C3    bmse011306   Z57261895    
     ALATIS   C4    C4    bmse011306   Z57261895    
     ALATIS   C5    C5    bmse011306   Z57261895    
     ALATIS   C6    C6    bmse011306   Z57261895    
     ALATIS   C7    C7    bmse011306   Z57261895    
     ALATIS   C8    C8    bmse011306   Z57261895    
     ALATIS   C9    C9    bmse011306   Z57261895    
     ALATIS   C10   C10   bmse011306   Z57261895    
     ALATIS   N11   N11   bmse011306   Z57261895    
     ALATIS   N12   N12   bmse011306   Z57261895    
     ALATIS   N13   N13   bmse011306   Z57261895    
     ALATIS   N14   N14   bmse011306   Z57261895    
     ALATIS   O15   O15   bmse011306   Z57261895    
     ALATIS   H16   H16   bmse011306   Z57261895    
     ALATIS   H17   H17   bmse011306   Z57261895    
     ALATIS   H18   H18   bmse011306   Z57261895    
     ALATIS   H19   H19   bmse011306   Z57261895    
     ALATIS   H20   H20   bmse011306   Z57261895    
     ALATIS   H21   H21   bmse011306   Z57261895    
     ALATIS   H22   H22   bmse011306   Z57261895    
     ALATIS   H23   H23   bmse011306   Z57261895    
     ALATIS   H24   H24   bmse011306   Z57261895    
     ALATIS   H25   H25   bmse011306   Z57261895    
     ALATIS   H26   H26   bmse011306   Z57261895    
     ALATIS   H27   H27   bmse011306   Z57261895    
     ALATIS   H28   H28   bmse011306   Z57261895    
     ALATIS   H29   H29   bmse011306   Z57261895    
     ALATIS   H30   H30   bmse011306   Z57261895    
     ALATIS   H31   H31   bmse011306   Z57261895    

   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   C7    N14   yes   N   1    bmse011306   Z57261895    
     2    covalent   AROM   C8    N14   yes   N   2    bmse011306   Z57261895    
     3    covalent   AROM   N11   C7    yes   N   3    bmse011306   Z57261895    
     4    covalent   AROM   N12   C8    yes   N   4    bmse011306   Z57261895    
     5    covalent   AROM   N12   N11   yes   N   5    bmse011306   Z57261895    
     6    carbonyl   DOUB   O15   C10   no    N   6    bmse011306   Z57261895    
     7    covalent   SING   C1    C2    no    N   7    bmse011306   Z57261895    
     8    covalent   SING   C1    C3    no    N   8    bmse011306   Z57261895    
     9    covalent   SING   C1    H16   no    N   9    bmse011306   Z57261895    
     10   covalent   SING   C1    H17   no    N   10   bmse011306   Z57261895    
     11   covalent   SING   C2    C4    no    N   11   bmse011306   Z57261895    
     12   covalent   SING   C2    H18   no    N   12   bmse011306   Z57261895    
     13   covalent   SING   C2    H19   no    N   13   bmse011306   Z57261895    
     14   covalent   SING   C3    C5    no    N   14   bmse011306   Z57261895    
     15   covalent   SING   C3    H20   no    N   15   bmse011306   Z57261895    
     16   covalent   SING   C3    H21   no    N   16   bmse011306   Z57261895    
     17   covalent   SING   C4    C9    no    N   17   bmse011306   Z57261895    
     18   covalent   SING   C4    H22   no    N   18   bmse011306   Z57261895    
     19   covalent   SING   C4    H23   no    N   19   bmse011306   Z57261895    
     20   covalent   SING   C5    C9    no    N   20   bmse011306   Z57261895    
     21   covalent   SING   C5    H24   no    N   21   bmse011306   Z57261895    
     22   covalent   SING   C5    H25   no    N   22   bmse011306   Z57261895    
     23   covalent   SING   C6    C10   no    N   23   bmse011306   Z57261895    
     24   covalent   SING   C6    H26   no    N   24   bmse011306   Z57261895    
     25   covalent   SING   C6    H27   no    N   25   bmse011306   Z57261895    
     26   covalent   SING   C7    H28   no    N   26   bmse011306   Z57261895    
     27   covalent   SING   C8    H29   no    N   27   bmse011306   Z57261895    
     28   covalent   SING   C9    C6    no    N   28   bmse011306   Z57261895    
     29   covalent   SING   C9    H30   no    N   29   bmse011306   Z57261895    
     30   amide      SING   C10   N13   no    N   30   bmse011306   Z57261895    
     31   covalent   SING   N13   N14   no    N   31   bmse011306   Z57261895    
     32   covalent   SING   N13   H31   no    N   32   bmse011306   Z57261895    

   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'   O2D   'comp ID'   bmse011306   Z57261895    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse011306
   _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   Z57261895               'natural abundance'   1   $assembly_1   1   $entity_1   solute    1    mM   bmse011306   1    
     2   'Potassium phosphate'   'natural abundance'   .   .             .   .           buffer    25   mM   bmse011306   1    
     3   'Potassium chloride'    'natural abundance'   .   .             .   .           salt      50   mM   bmse011306   1    
     4   'Magnesium chloride'    'natural abundance'   .   .             .   .           salt      5    mM   bmse011306   1    
     5   D2O                     'natural abundance'   .   .             .   .           solvent   9    %    bmse011306   1    
     6   H2O                     'natural abundance'   .   .             .   .           solvent   90   %    bmse011306   1    
     7   DMSO                    '[2H U-100%]'         .   .             .   .           solvent   1    %    bmse011306   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      bmse011306
   _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    bmse011306   1    
     pressure      1     .     atm   bmse011306   1    
     temperature   298   0.1   K     bmse011306   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse011306
   _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/   bmse011306   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse011306   1    
     'peak picking'    bmse011306   1    
     processing        bmse011306   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        bmse011306
   _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      bmse011306
   _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   bmse011306   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/             bmse011306   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse011306   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse011306   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse011306   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse011306   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      bmse011306
   _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   bmse011306   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                       bmse011306
   _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   bmse011306   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   bmse011306   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse011306   1    
     2   bmse011306   1    
     3   bmse011306   1    
     4   bmse011306   1    
     5   bmse011306   1    
     6   bmse011306   1    
     7   bmse011306   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   1.1414   m_3H      bmse011306   1    
     2   1   0.9700   m_2H      bmse011306   1    
     3   1   2.2641   d_2H_Q1   bmse011306   1    
     4   1   8.5026   s_1H      bmse011306   1    
     5   1   2.6027   DMSO      bmse011306   1    
     6   1   1.5607   m_1H      bmse011306   1    
     7   1   1.6395   m_6H      bmse011306   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   4.4016   bmse011306   1    
     2   2   1   4.0715   bmse011306   1    
     3   3   1   7.2626   bmse011306   1    
     4   4   1   0.0000   bmse011306   1    
     5   5   1   1.9257   bmse011306   1    
     6   6   1   3.9339   bmse011306   1    
     7   7   1   7.7303   bmse011306   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse011306   1    
     2    bmse011306   1    
     3    bmse011306   1    
     4    bmse011306   1    
     5    bmse011306   1    
     6    bmse011306   1    
     7    bmse011306   1    
     8    bmse011306   1    
     9    bmse011306   1    
     10   bmse011306   1    
     11   bmse011306   1    
     12   bmse011306   1    
     13   bmse011306   1    
     14   bmse011306   1    
     15   bmse011306   1    
     16   bmse011306   1    
     17   bmse011306   1    
     18   bmse011306   1    
     19   bmse011306   1    
     20   bmse011306   1    
     21   bmse011306   1    
     22   bmse011306   1    
     23   bmse011306   1    
     24   bmse011306   1    
     25   bmse011306   1    
     26   bmse011306   1    
     27   bmse011306   1    
     28   bmse011306   1    
     29   bmse011306   1    
     30   bmse011306   1    
     31   bmse011306   1    
     32   bmse011306   1    
     33   bmse011306   1    
     34   bmse011306   1    
     35   bmse011306   1    
     36   bmse011306   1    
     37   bmse011306   1    
     38   bmse011306   1    
     39   bmse011306   1    
     40   bmse011306   1    
     41   bmse011306   1    
     42   bmse011306   1    
     43   bmse011306   1    
     44   bmse011306   1    
     45   bmse011306   1    
     46   bmse011306   1    
     47   bmse011306   1    
     48   bmse011306   1    
     49   bmse011306   1    
     50   bmse011306   1    
     51   bmse011306   1    
     52   bmse011306   1    
     53   bmse011306   1    
     54   bmse011306   1    
     55   bmse011306   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   1.2331   bmse011306   1    
     2    1   1.2261   bmse011306   1    
     3    1   1.2192   bmse011306   1    
     4    1   1.2045   bmse011306   1    
     5    1   1.1994   bmse011306   1    
     6    1   1.1990   bmse011306   1    
     7    1   1.1895   bmse011306   1    
     8    1   1.1887   bmse011306   1    
     9    1   1.1834   bmse011306   1    
     10   1   1.1779   bmse011306   1    
     11   1   1.1675   bmse011306   1    
     12   1   1.1622   bmse011306   1    
     13   1   1.1567   bmse011306   1    
     14   1   1.1237   bmse011306   1    
     15   1   1.1182   bmse011306   1    
     16   1   1.1125   bmse011306   1    
     17   1   1.1026   bmse011306   1    
     18   1   1.0971   bmse011306   1    
     19   1   1.0916   bmse011306   1    
     20   1   1.0912   bmse011306   1    
     21   1   1.0875   bmse011306   1    
     22   1   1.0767   bmse011306   1    
     23   1   1.0710   bmse011306   1    
     24   1   1.0703   bmse011306   1    
     25   1   1.0551   bmse011306   1    
     26   1   1.0498   bmse011306   1    
     27   1   1.0039   bmse011306   1    
     28   1   0.9986   bmse011306   1    
     29   1   0.9845   bmse011306   1    
     30   1   0.9836   bmse011306   1    
     31   1   0.9788   bmse011306   1    
     32   1   0.9643   bmse011306   1    
     33   1   0.9634   bmse011306   1    
     34   1   0.9592   bmse011306   1    
     35   1   0.9438   bmse011306   1    
     36   1   0.9368   bmse011306   1    
     37   1   0.9361   bmse011306   1    
     38   1   2.2580   bmse011306   1    
     39   1   2.2701   bmse011306   1    
     40   1   8.5026   bmse011306   1    
     41   1   2.5963   bmse011306   1    
     42   1   2.5998   bmse011306   1    
     43   1   2.6027   bmse011306   1    
     44   1   2.6058   bmse011306   1    
     45   1   2.6091   bmse011306   1    
     46   1   1.5738   bmse011306   1    
     47   1   1.5705   bmse011306   1    
     48   1   1.5688   bmse011306   1    
     49   1   1.5530   bmse011306   1    
     50   1   1.5475   bmse011306   1    
     51   1   1.6653   bmse011306   1    
     52   1   1.6423   bmse011306   1    
     53   1   1.6249   bmse011306   1    
     54   1   1.6192   bmse011306   1    
     55   1   1.6137   bmse011306   1    

   stop_

save_
