data_16423

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

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             16423
   _Entry.Title                         
;
Solution structure of a neurotrophic ligand bound to FKB12 and its effects on protein dynamics
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2009-07-23
   _Entry.Accession_date                 2009-07-23
   _Entry.Last_release_date              2010-03-08
   _Entry.Original_release_date          2010-03-08
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.1.61
   _Entry.Original_NMR_STAR_version      3.0.9.13
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Details                        .
   _Entry.BMRB_internal_directory_name   .

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

      1 Christian   Sich    . .    . 16423 
      2 Sabina      Improta . .    . 16423 
      3 David       Cowley  . John . 16423 
      4 Chantal     Guenet  . .    . 16423 
      5 Jean-Pierre Merly   . .    . 16423 
      6 Michael     Teufel  . .    . 16423 
      7 Vladimir    Saudek  . .    . 16423 

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      binding_constants 1 16423 

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      'binding constants' 1 16423 

   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 . . 2010-03-08 2009-07-23 original author . 16423 

   stop_

save_


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

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     16423
   _Citation.ID                           1
   _Citation.Class                       'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    10951192
   _Citation.Full_citation                .
   _Citation.Title                       'Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics'
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev              'Eur. J. Biochem.'
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               267
   _Citation.Journal_issue                1
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   5342
   _Citation.Page_last                    5354
   _Citation.Year                         2000
   _Citation.Details                      .

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Family_title
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1 Christian   Sich    . .  . 16423 1 
      2 Sabina      Improta . .  . 16423 1 
      3 David       Cowley  . J. . 16423 1 
      4 Chantal     Guenet  . .  . 16423 1 
      5 Jean-Pierre Merly   . .  . 16423 1 
      6 Michael     Teufel  . .  . 16423 1 
      7 Vladimir    Saudek  . .  . 16423 1 

   stop_

save_


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

save_assembly
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly
   _Assembly.Entry_ID                          16423
   _Assembly.ID                                1
   _Assembly.Name                             'protein:ligand complex'
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              2
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                no
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       .
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

      1  FKBP12    1 $FKBP12     A . yes native no no . . . 16423 1 
      2 'ligand 1' 2 $entity_SB3 B . yes native no no . . . 16423 1 

   stop_

save_


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

save_FKBP12
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      FKBP12
   _Entity.Entry_ID                          16423
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              FKBP12
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code      
;
GVQVQTISPGDGRTFPKRGQ
TCVVHYTGMLEDGKKFDSSR
DRNKPFKFMLGLQEVIRGWE
GVAQMSVGQRAKLTISPDYA
YGATGHPGIIPHTLVFDVEL
LKLE
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                104
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'not reported'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    12286.19
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_db_link.Ordinal
      _Entity_db_link.Author_supplied
      _Entity_db_link.Database_code
      _Entity_db_link.Accession_code
      _Entity_db_link.Entry_mol_code
      _Entity_db_link.Entry_mol_name
      _Entity_db_link.Entry_experimental_method
      _Entity_db_link.Entry_structure_resolution
      _Entity_db_link.Entry_relation_type
      _Entity_db_link.Entry_details
      _Entity_db_link.Chimera_segment_ID
      _Entity_db_link.Seq_query_to_submitted_percent
      _Entity_db_link.Seq_subject_length
      _Entity_db_link.Seq_identity
      _Entity_db_link.Seq_positive
      _Entity_db_link.Seq_homology_expectation_val
      _Entity_db_link.Seq_align_begin
      _Entity_db_link.Seq_align_end
      _Entity_db_link.Seq_difference_details
      _Entity_db_link.Seq_alignment_details
      _Entity_db_link.Entry_ID
      _Entity_db_link.Entity_ID

      . . PDB 1fkg . . . . . . . . . . . . . . . . 16423 1 

   stop_

   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 . GLY . 16423 1 
        2 . VAL . 16423 1 
        3 . GLN . 16423 1 
        4 . VAL . 16423 1 
        5 . GLN . 16423 1 
        6 . THR . 16423 1 
        7 . ILE . 16423 1 
        8 . SER . 16423 1 
        9 . PRO . 16423 1 
       10 . GLY . 16423 1 
       11 . ASP . 16423 1 
       12 . GLY . 16423 1 
       13 . ARG . 16423 1 
       14 . THR . 16423 1 
       15 . PHE . 16423 1 
       16 . PRO . 16423 1 
       17 . LYS . 16423 1 
       18 . ARG . 16423 1 
       19 . GLY . 16423 1 
       20 . GLN . 16423 1 
       21 . THR . 16423 1 
       22 . CYS . 16423 1 
       23 . VAL . 16423 1 
       24 . VAL . 16423 1 
       25 . HIS . 16423 1 
       26 . TYR . 16423 1 
       27 . THR . 16423 1 
       28 . GLY . 16423 1 
       29 . MET . 16423 1 
       30 . LEU . 16423 1 
       31 . GLU . 16423 1 
       32 . ASP . 16423 1 
       33 . GLY . 16423 1 
       34 . LYS . 16423 1 
       35 . LYS . 16423 1 
       36 . PHE . 16423 1 
       37 . ASP . 16423 1 
       38 . SER . 16423 1 
       39 . SER . 16423 1 
       40 . ARG . 16423 1 
       41 . ASP . 16423 1 
       42 . ARG . 16423 1 
       43 . ASN . 16423 1 
       44 . LYS . 16423 1 
       45 . PRO . 16423 1 
       46 . PHE . 16423 1 
       47 . LYS . 16423 1 
       48 . PHE . 16423 1 
       49 . MET . 16423 1 
       50 . LEU . 16423 1 
       51 . GLY . 16423 1 
       52 . LEU . 16423 1 
       53 . GLN . 16423 1 
       54 . GLU . 16423 1 
       55 . VAL . 16423 1 
       56 . ILE . 16423 1 
       57 . ARG . 16423 1 
       58 . GLY . 16423 1 
       59 . TRP . 16423 1 
       60 . GLU . 16423 1 
       61 . GLY . 16423 1 
       62 . VAL . 16423 1 
       63 . ALA . 16423 1 
       64 . GLN . 16423 1 
       65 . MET . 16423 1 
       66 . SER . 16423 1 
       67 . VAL . 16423 1 
       68 . GLY . 16423 1 
       69 . GLN . 16423 1 
       70 . ARG . 16423 1 
       71 . ALA . 16423 1 
       72 . LYS . 16423 1 
       73 . LEU . 16423 1 
       74 . THR . 16423 1 
       75 . ILE . 16423 1 
       76 . SER . 16423 1 
       77 . PRO . 16423 1 
       78 . ASP . 16423 1 
       79 . TYR . 16423 1 
       80 . ALA . 16423 1 
       81 . TYR . 16423 1 
       82 . GLY . 16423 1 
       83 . ALA . 16423 1 
       84 . THR . 16423 1 
       85 . GLY . 16423 1 
       86 . HIS . 16423 1 
       87 . PRO . 16423 1 
       88 . GLY . 16423 1 
       89 . ILE . 16423 1 
       90 . ILE . 16423 1 
       91 . PRO . 16423 1 
       92 . HIS . 16423 1 
       93 . THR . 16423 1 
       94 . LEU . 16423 1 
       95 . VAL . 16423 1 
       96 . PHE . 16423 1 
       97 . ASP . 16423 1 
       98 . VAL . 16423 1 
       99 . GLU . 16423 1 
      100 . LEU . 16423 1 
      101 . LEU . 16423 1 
      102 . LYS . 16423 1 
      103 . LEU . 16423 1 
      104 . GLU . 16423 1 

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

      . GLY   1   1 16423 1 
      . VAL   2   2 16423 1 
      . GLN   3   3 16423 1 
      . VAL   4   4 16423 1 
      . GLN   5   5 16423 1 
      . THR   6   6 16423 1 
      . ILE   7   7 16423 1 
      . SER   8   8 16423 1 
      . PRO   9   9 16423 1 
      . GLY  10  10 16423 1 
      . ASP  11  11 16423 1 
      . GLY  12  12 16423 1 
      . ARG  13  13 16423 1 
      . THR  14  14 16423 1 
      . PHE  15  15 16423 1 
      . PRO  16  16 16423 1 
      . LYS  17  17 16423 1 
      . ARG  18  18 16423 1 
      . GLY  19  19 16423 1 
      . GLN  20  20 16423 1 
      . THR  21  21 16423 1 
      . CYS  22  22 16423 1 
      . VAL  23  23 16423 1 
      . VAL  24  24 16423 1 
      . HIS  25  25 16423 1 
      . TYR  26  26 16423 1 
      . THR  27  27 16423 1 
      . GLY  28  28 16423 1 
      . MET  29  29 16423 1 
      . LEU  30  30 16423 1 
      . GLU  31  31 16423 1 
      . ASP  32  32 16423 1 
      . GLY  33  33 16423 1 
      . LYS  34  34 16423 1 
      . LYS  35  35 16423 1 
      . PHE  36  36 16423 1 
      . ASP  37  37 16423 1 
      . SER  38  38 16423 1 
      . SER  39  39 16423 1 
      . ARG  40  40 16423 1 
      . ASP  41  41 16423 1 
      . ARG  42  42 16423 1 
      . ASN  43  43 16423 1 
      . LYS  44  44 16423 1 
      . PRO  45  45 16423 1 
      . PHE  46  46 16423 1 
      . LYS  47  47 16423 1 
      . PHE  48  48 16423 1 
      . MET  49  49 16423 1 
      . LEU  50  50 16423 1 
      . GLY  51  51 16423 1 
      . LEU  52  52 16423 1 
      . GLN  53  53 16423 1 
      . GLU  54  54 16423 1 
      . VAL  55  55 16423 1 
      . ILE  56  56 16423 1 
      . ARG  57  57 16423 1 
      . GLY  58  58 16423 1 
      . TRP  59  59 16423 1 
      . GLU  60  60 16423 1 
      . GLY  61  61 16423 1 
      . VAL  62  62 16423 1 
      . ALA  63  63 16423 1 
      . GLN  64  64 16423 1 
      . MET  65  65 16423 1 
      . SER  66  66 16423 1 
      . VAL  67  67 16423 1 
      . GLY  68  68 16423 1 
      . GLN  69  69 16423 1 
      . ARG  70  70 16423 1 
      . ALA  71  71 16423 1 
      . LYS  72  72 16423 1 
      . LEU  73  73 16423 1 
      . THR  74  74 16423 1 
      . ILE  75  75 16423 1 
      . SER  76  76 16423 1 
      . PRO  77  77 16423 1 
      . ASP  78  78 16423 1 
      . TYR  79  79 16423 1 
      . ALA  80  80 16423 1 
      . TYR  81  81 16423 1 
      . GLY  82  82 16423 1 
      . ALA  83  83 16423 1 
      . THR  84  84 16423 1 
      . GLY  85  85 16423 1 
      . HIS  86  86 16423 1 
      . PRO  87  87 16423 1 
      . GLY  88  88 16423 1 
      . ILE  89  89 16423 1 
      . ILE  90  90 16423 1 
      . PRO  91  91 16423 1 
      . HIS  92  92 16423 1 
      . THR  93  93 16423 1 
      . LEU  94  94 16423 1 
      . VAL  95  95 16423 1 
      . PHE  96  96 16423 1 
      . ASP  97  97 16423 1 
      . VAL  98  98 16423 1 
      . GLU  99  99 16423 1 
      . LEU 100 100 16423 1 
      . LEU 101 101 16423 1 
      . LYS 102 102 16423 1 
      . LEU 103 103 16423 1 
      . GLU 104 104 16423 1 

   stop_

save_


save_entity_SB3
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_SB3
   _Entity.Entry_ID                          16423
   _Entity.ID                                2
   _Entity.BMRB_code                         SB3
   _Entity.Name                             '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE'
   _Entity.Type                              non-polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      .
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code       .
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   .
   _Entity.Ambiguous_chem_comp_sites         .
   _Entity.Nstd_monomer                      .
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      .
   _Entity.Nonpolymer_comp_ID                SB3
   _Entity.Nonpolymer_comp_label            $chem_comp_SB3
   _Entity.Number_of_monomers                .
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      .
   _Entity.Thiol_state                       .
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    449.582
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_common_name.Name
      _Entity_common_name.Type
      _Entity_common_name.Entry_ID
      _Entity_common_name.Entity_ID

      '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE' BMRB 16423 2 

   stop_

   loop_
      _Entity_systematic_name.Name
      _Entity_systematic_name.Naming_system
      _Entity_systematic_name.Entry_ID
      _Entity_systematic_name.Entity_ID

      '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE'  BMRB               16423 2 
       SB3                                                                              'Three letter code' 16423 2 

   stop_

   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 SB3 $chem_comp_SB3 16423 2 

   stop_

   loop_
      _Entity_atom_list.ID
      _Entity_atom_list.Comp_index_ID
      _Entity_atom_list.Comp_ID
      _Entity_atom_list.Atom_ID
      _Entity_atom_list.Entry_ID
      _Entity_atom_list.Entity_ID

       1 1 SB3 C1   16423 2 
       2 1 SB3 C10  16423 2 
       3 1 SB3 C11  16423 2 
       4 1 SB3 C12  16423 2 
       5 1 SB3 C13  16423 2 
       6 1 SB3 C14  16423 2 
       7 1 SB3 C15  16423 2 
       8 1 SB3 C16  16423 2 
       9 1 SB3 C17  16423 2 
      10 1 SB3 C18  16423 2 
      11 1 SB3 C19  16423 2 
      12 1 SB3 C2   16423 2 
      13 1 SB3 C20  16423 2 
      14 1 SB3 C21  16423 2 
      15 1 SB3 C22  16423 2 
      16 1 SB3 C23  16423 2 
      17 1 SB3 C24  16423 2 
      18 1 SB3 C25  16423 2 
      19 1 SB3 C26  16423 2 
      20 1 SB3 C27  16423 2 
      21 1 SB3 C28  16423 2 
      22 1 SB3 C29  16423 2 
      23 1 SB3 C3   16423 2 
      24 1 SB3 C4   16423 2 
      25 1 SB3 C5   16423 2 
      26 1 SB3 C6   16423 2 
      27 1 SB3 C8   16423 2 
      28 1 SB3 C9   16423 2 
      29 1 SB3 H111 16423 2 
      30 1 SB3 H112 16423 2 
      31 1 SB3 H121 16423 2 
      32 1 SB3 H122 16423 2 
      33 1 SB3 H123 16423 2 
      34 1 SB3 H131 16423 2 
      35 1 SB3 H132 16423 2 
      36 1 SB3 H133 16423 2 
      37 1 SB3 H141 16423 2 
      38 1 SB3 H142 16423 2 
      39 1 SB3 H143 16423 2 
      40 1 SB3 H15  16423 2 
      41 1 SB3 H161 16423 2 
      42 1 SB3 H162 16423 2 
      43 1 SB3 H171 16423 2 
      44 1 SB3 H172 16423 2 
      45 1 SB3 H19  16423 2 
      46 1 SB3 H2   16423 2 
      47 1 SB3 H20  16423 2 
      48 1 SB3 H21  16423 2 
      49 1 SB3 H22  16423 2 
      50 1 SB3 H23  16423 2 
      51 1 SB3 H25  16423 2 
      52 1 SB3 H26  16423 2 
      53 1 SB3 H27  16423 2 
      54 1 SB3 H28  16423 2 
      55 1 SB3 H29  16423 2 
      56 1 SB3 H31  16423 2 
      57 1 SB3 H32  16423 2 
      58 1 SB3 H41  16423 2 
      59 1 SB3 H42  16423 2 
      60 1 SB3 H51  16423 2 
      61 1 SB3 H52  16423 2 
      62 1 SB3 H61  16423 2 
      63 1 SB3 H62  16423 2 
      64 1 SB3 N7   16423 2 
      65 1 SB3 O1   16423 2 
      66 1 SB3 O2   16423 2 
      67 1 SB3 O3   16423 2 
      68 1 SB3 O4   16423 2 

   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       16423
   _Entity_natural_src_list.ID             1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _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.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Subvariant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

      1 1 $FKBP12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16423 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       16423
   _Entity_experimental_src_list.ID             1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1 1 $FKBP12     . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 16423 1 
      2 2 $entity_SB3 . 'chemical synthesis'      .                 . . . .           .    . . . . . . . . . . . . . . . . .  . . . . . . 16423 1 

   stop_

save_


    #################################
    #  Polymer residues and ligands #
    #################################

save_chem_comp_SB3
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_SB3
   _Chem_comp.Entry_ID                          16423
   _Chem_comp.ID                                SB3
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                             '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE'
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         SB3
   _Chem_comp.PDB_code                          SB3
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2012-11-20
   _Chem_comp.Modified_date                     2012-11-20
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 SB3
   _Chem_comp.Number_atoms_all                  68
   _Chem_comp.Number_atoms_nh                   33
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1
   _Chem_comp.Mon_nstd_flag                     .
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                          'C28 H35 N O4'
   _Chem_comp.Formula_weight                    449.582
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         .
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         1FKG
   _Chem_comp.Processing_site                   RCSB
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   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

      CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3                                                                                                                         SMILES           'OpenEye OEToolkits' 1.5.0     16423 SB3 
      CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3                                                                                                                     SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0     16423 SB3 
      CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3                                                                                                                 SMILES_CANONICAL  CACTVS                  3.341 16423 SB3 
      CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3                                                                                                                   SMILES            CACTVS                  3.341 16423 SB3 
      InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1 InChI             InChI                   1.03  16423 SB3 
      O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3                                                                                                                       SMILES            ACDLabs                10.04  16423 SB3 
      WQTIHJORCCUQBO-BJKOFHAPSA-N                                                                                                                                                    InChIKey          InChI                   1.03  16423 SB3 

   stop_

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

      '1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate'     'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0    16423 SB3 
      '(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate' 'SYSTEMATIC NAME'  ACDLabs                10.04 16423 SB3 

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      C1   C1   C1   C1   . C . . N 0 . . . 1 no  no . . . . -24.969 . 27.348 .  4.271 . -0.903  0.247 -0.023  1 . 16423 SB3 
      C2   C2   C2   C2   . C . . S 0 . . . 1 no  no . . . . -25.748 . 26.054 .  3.961 . -2.081 -0.446  0.609  2 . 16423 SB3 
      C3   C3   C3   C3   . C . . N 0 . . . 1 no  no . . . . -25.387 . 25.423 .  2.620 . -3.341  0.392  0.401  3 . 16423 SB3 
      C4   C4   C4   C4   . C . . N 0 . . . 1 no  no . . . . -25.789 . 26.216 .  1.383 . -4.507 -0.245  1.160  4 . 16423 SB3 
      C5   C5   C5   C5   . C . . N 0 . . . 1 no  no . . . . -27.297 . 26.370 .  1.388 . -4.188 -0.278  2.656  5 . 16423 SB3 
      C6   C6   C6   C6   . C . . N 0 . . . 1 no  no . . . . -27.657 . 26.983 .  2.743 . -2.936 -1.130  2.888  6 . 16423 SB3 
      N7   N7   N7   N7   . N . . N 0 . . . 1 no  no . . . . -27.202 . 26.128 .  3.884 . -1.847 -0.609  2.050  7 . 16423 SB3 
      O1   O1   O1   O1   . O . . N 0 . . . 1 no  no . . . . -25.677 . 28.336 .  4.779 . -0.471  1.267  0.459  8 . 16423 SB3 
      O2   O2   O2   O2   . O . . N 0 . . . 1 no  no . . . . -23.806 . 27.477 .  3.993 . -0.332 -0.268 -1.123  9 . 16423 SB3 
      C8   C8   C8   C8   . C . . N 0 . . . 1 no  no . . . . -27.948 . 25.896 .  4.987 . -0.658 -0.282  2.594 10 . 16423 SB3 
      O3   O3   O3   O3   . O . . N 0 . . . 1 no  no . . . . -27.389 . 25.426 .  5.980 .  0.345 -0.298  1.912 11 . 16423 SB3 
      C9   C9   C9   C9   . C . . N 0 . . . 1 no  no . . . . -29.478 . 26.097 .  5.056 . -0.576  0.100  4.033 12 . 16423 SB3 
      O4   O4   O4   O4   . O . . N 0 . . . 1 no  no . . . . -30.203 . 25.286 .  4.468 . -1.587  0.233  4.680 13 . 16423 SB3 
      C10  C10  C10  C10  . C . . N 0 . . . 1 no  no . . . . -30.113 . 27.193 .  5.925 .  0.766  0.320  4.679 14 . 16423 SB3 
      C11  C11  C11  C11  . C . . N 0 . . . 1 no  no . . . . -29.618 . 28.564 .  5.501 .  0.570  0.701  6.147 15 . 16423 SB3 
      C12  C12  C12  C12  . C . . N 0 . . . 1 no  no . . . . -30.112 . 29.007 .  4.107 .  1.934  0.924  6.803 16 . 16423 SB3 
      C13  C13  C13  C13  . C . . N 0 . . . 1 no  no . . . . -29.751 . 27.054 .  7.448 .  1.502  1.449  3.954 17 . 16423 SB3 
      C14  C14  C14  C14  . C . . N 0 . . . 1 no  no . . . . -31.654 . 27.208 .  5.816 .  1.591 -0.964  4.590 18 . 16423 SB3 
      C15  C15  C15  C15  . C . . R 0 . . . 1 no  no . . . . -25.134 . 29.656 .  4.960 .  0.803  0.400 -1.733 19 . 16423 SB3 
      C16  C16  C16  C16  . C . . N 0 . . . 1 no  no . . . . -24.594 . 29.724 .  6.392 .  0.803  0.133 -3.239 20 . 16423 SB3 
      C17  C17  C17  C17  . C . . N 0 . . . 1 no  no . . . . -23.713 . 30.914 .  6.767 . -0.492  0.669 -3.852 21 . 16423 SB3 
      C18  C18  C18  C18  . C . . N 0 . . . 1 yes no . . . . -22.524 . 30.557 .  7.639 . -0.492  0.407 -5.336 22 . 16423 SB3 
      C19  C19  C19  C19  . C . . N 0 . . . 1 yes no . . . . -22.626 . 30.613 .  8.956 . -1.018 -0.772 -5.829 23 . 16423 SB3 
      C20  C20  C20  C20  . C . . N 0 . . . 1 yes no . . . . -21.702 . 30.069 .  9.721 . -1.018 -1.012 -7.190 24 . 16423 SB3 
      C21  C21  C21  C21  . C . . N 0 . . . 1 yes no . . . . -20.652 . 29.465 .  9.179 . -0.492 -0.074 -8.058 25 . 16423 SB3 
      C22  C22  C22  C22  . C . . N 0 . . . 1 yes no . . . . -20.531 . 29.419 .  7.866 .  0.032  1.105 -7.565 26 . 16423 SB3 
      C23  C23  C23  C23  . C . . N 0 . . . 1 yes no . . . . -21.466 . 29.972 .  7.102 .  0.028  1.348 -6.204 27 . 16423 SB3 
      C24  C24  C24  C24  . C . . N 0 . . . 1 yes no . . . . -26.281 . 30.654 .  4.678 .  2.080 -0.127 -1.129 28 . 16423 SB3 
      C25  C25  C25  C25  . C . . N 0 . . . 1 yes no . . . . -26.453 . 31.088 .  3.427 .  2.139 -1.427 -0.665 29 . 16423 SB3 
      C26  C26  C26  C26  . C . . N 0 . . . 1 yes no . . . . -27.379 . 31.984 .  3.136 .  3.310 -1.911 -0.112 30 . 16423 SB3 
      C27  C27  C27  C27  . C . . N 0 . . . 1 yes no . . . . -28.156 . 32.459 .  4.098 .  4.421 -1.094 -0.023 31 . 16423 SB3 
      C28  C28  C28  C28  . C . . N 0 . . . 1 yes no . . . . -28.005 . 32.038 .  5.348 .  4.362  0.206 -0.488 32 . 16423 SB3 
      C29  C29  C29  C29  . C . . N 0 . . . 1 yes no . . . . -27.075 . 31.138 .  5.643 .  3.193  0.688 -1.045 33 . 16423 SB3 
      H2   H2   H2   H2   . H . . N 0 . . . 1 no  no . . . . -25.434 . 25.469 .  4.857 . -2.216 -1.426  0.153 34 . 16423 SB3 
      H31  H31  H31  1H3  . H . . N 0 . . . 1 no  no . . . . -24.295 . 25.198 .  2.588 . -3.579  0.437 -0.660 35 . 16423 SB3 
      H32  H32  H32  2H3  . H . . N 0 . . . 1 no  no . . . . -25.805 . 24.391 .  2.561 . -3.170  1.400  0.779 36 . 16423 SB3 
      H41  H41  H41  1H4  . H . . N 0 . . . 1 no  no . . . . -25.257 . 27.193 .  1.307 . -4.662 -1.262  0.799 37 . 16423 SB3 
      H42  H42  H42  2H4  . H . . N 0 . . . 1 no  no . . . . -25.406 . 25.762 .  0.438 . -5.412  0.339  0.994 38 . 16423 SB3 
      H51  H51  H51  1H5  . H . . N 0 . . . 1 no  no . . . . -27.686 . 26.951 .  0.520 . -5.028 -0.712  3.198 39 . 16423 SB3 
      H52  H52  H52  2H5  . H . . N 0 . . . 1 no  no . . . . -27.840 . 25.421 .  1.171 . -4.009  0.735  3.012 40 . 16423 SB3 
      H61  H61  H61  1H6  . H . . N 0 . . . 1 no  no . . . . -27.263 . 28.022 .  2.834 . -3.142 -2.165  2.617 41 . 16423 SB3 
      H62  H62  H62  2H6  . H . . N 0 . . . 1 no  no . . . . -28.748 . 27.201 .  2.811 . -2.646 -1.076  3.938 42 . 16423 SB3 
      H111 H111 H111 1H11 . H . . N 0 . . . 0 no  no . . . . -29.877 . 29.328 .  6.269 .  0.046 -0.103  6.664 43 . 16423 SB3 
      H112 H112 H112 2H11 . H . . N 0 . . . 0 no  no . . . . -28.505 . 28.612 .  5.555 . -0.017  1.616  6.210 44 . 16423 SB3 
      H121 H121 H121 1H12 . H . . N 0 . . . 0 no  no . . . . -29.748 . 30.014 .  3.795 .  1.794  1.195  7.850 45 . 16423 SB3 
      H122 H122 H122 2H12 . H . . N 0 . . . 0 no  no . . . . -29.852 . 28.242 .  3.338 .  2.522  0.009  6.741 46 . 16423 SB3 
      H123 H123 H123 3H12 . H . . N 0 . . . 0 no  no . . . . -31.224 . 28.958 .  4.052 .  2.458  1.729  6.287 47 . 16423 SB3 
      H131 H131 H131 1H13 . H . . N 0 . . . 0 no  no . . . . -30.211 . 27.849 .  8.078 .  0.914  2.365  4.016 48 . 16423 SB3 
      H132 H132 H132 2H13 . H . . N 0 . . . 0 no  no . . . . -30.015 . 26.040 .  7.829 .  2.473  1.609  4.421 49 . 16423 SB3 
      H133 H133 H133 3H13 . H . . N 0 . . . 0 no  no . . . . -28.646 . 27.020 .  7.593 .  1.642  1.179  2.907 50 . 16423 SB3 
      H141 H141 H141 1H14 . H . . N 0 . . . 0 no  no . . . . -32.114 . 28.003 .  6.446 .  1.068 -1.768  5.107 51 . 16423 SB3 
      H142 H142 H142 2H14 . H . . N 0 . . . 0 no  no . . . . -31.981 . 27.295 .  4.753 .  1.732 -1.235  3.544 52 . 16423 SB3 
      H143 H143 H143 3H14 . H . . N 0 . . . 0 no  no . . . . -32.084 . 26.206 .  6.052 .  2.563 -0.805  5.058 53 . 16423 SB3 
      H15  H15  H15  H15  . H . . N 0 . . . 1 no  no . . . . -25.390 . 29.941 .  3.913 .  0.733  1.473 -1.553 54 . 16423 SB3 
      H161 H161 H161 1H16 . H . . N 0 . . . 0 no  no . . . . -25.446 . 29.658 .  7.108 .  1.656  0.635 -3.697 55 . 16423 SB3 
      H162 H162 H162 2H16 . H . . N 0 . . . 0 no  no . . . . -24.050 . 28.778 .  6.623 .  0.874 -0.938 -3.419 56 . 16423 SB3 
      H171 H171 H171 1H17 . H . . N 0 . . . 0 no  no . . . . -23.377 . 31.454 .  5.851 . -1.344  0.167 -3.394 57 . 16423 SB3 
      H172 H172 H172 2H17 . H . . N 0 . . . 0 no  no . . . . -24.322 . 31.714 .  7.247 . -0.562  1.742 -3.672 58 . 16423 SB3 
      H19  H19  H19  H19  . H . . N 0 . . . 1 no  no . . . . -23.489 . 31.118 .  9.420 . -1.428 -1.505 -5.151 59 . 16423 SB3 
      H20  H20  H20  H20  . H . . N 0 . . . 1 no  no . . . . -21.807 . 30.119 . 10.817 . -1.428 -1.934 -7.576 60 . 16423 SB3 
      H21  H21  H21  H21  . H . . N 0 . . . 1 no  no . . . . -19.881 . 29.002 .  9.818 . -0.492 -0.262 -9.122 61 . 16423 SB3 
      H22  H22  H22  H22  . H . . N 0 . . . 1 no  no . . . . -19.656 . 28.923 .  7.411 .  0.443  1.839 -8.243 62 . 16423 SB3 
      H23  H23  H23  H23  . H . . N 0 . . . 1 no  no . . . . -21.362 . 29.945 .  6.004 .  0.438  2.269 -5.818 63 . 16423 SB3 
      H25  H25  H25  H25  . H . . N 0 . . . 1 no  no . . . . -25.815 . 30.697 .  2.615 .  1.271 -2.066 -0.735 64 . 16423 SB3 
      H26  H26  H26  H26  . H . . N 0 . . . 1 no  no . . . . -27.502 . 32.333 .  2.097 .  3.356 -2.927  0.250 65 . 16423 SB3 
      H27  H27  H27  H27  . H . . N 0 . . . 1 no  no . . . . -28.930 . 33.206 .  3.857 .  5.336 -1.472  0.409 66 . 16423 SB3 
      H28  H28  H28  H28  . H . . N 0 . . . 1 no  no . . . . -28.654 . 32.437 .  6.144 .  5.230  0.844 -0.418 67 . 16423 SB3 
      H29  H29  H29  H29  . H . . N 0 . . . 1 no  no . . . . -26.962 . 30.794 .  6.684 .  3.146  1.704 -1.408 68 . 16423 SB3 

   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.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

       1 . SING C1  C2   no  N  1 . 16423 SB3 
       2 . DOUB C1  O1   no  N  2 . 16423 SB3 
       3 . SING C1  O2   no  N  3 . 16423 SB3 
       4 . SING C2  C3   no  N  4 . 16423 SB3 
       5 . SING C2  N7   no  N  5 . 16423 SB3 
       6 . SING C2  H2   no  N  6 . 16423 SB3 
       7 . SING C3  C4   no  N  7 . 16423 SB3 
       8 . SING C3  H31  no  N  8 . 16423 SB3 
       9 . SING C3  H32  no  N  9 . 16423 SB3 
      10 . SING C4  C5   no  N 10 . 16423 SB3 
      11 . SING C4  H41  no  N 11 . 16423 SB3 
      12 . SING C4  H42  no  N 12 . 16423 SB3 
      13 . SING C5  C6   no  N 13 . 16423 SB3 
      14 . SING C5  H51  no  N 14 . 16423 SB3 
      15 . SING C5  H52  no  N 15 . 16423 SB3 
      16 . SING C6  N7   no  N 16 . 16423 SB3 
      17 . SING C6  H61  no  N 17 . 16423 SB3 
      18 . SING C6  H62  no  N 18 . 16423 SB3 
      19 . SING N7  C8   no  N 19 . 16423 SB3 
      20 . SING O2  C15  no  N 20 . 16423 SB3 
      21 . DOUB C8  O3   no  N 21 . 16423 SB3 
      22 . SING C8  C9   no  N 22 . 16423 SB3 
      23 . DOUB C9  O4   no  N 23 . 16423 SB3 
      24 . SING C9  C10  no  N 24 . 16423 SB3 
      25 . SING C10 C11  no  N 25 . 16423 SB3 
      26 . SING C10 C13  no  N 26 . 16423 SB3 
      27 . SING C10 C14  no  N 27 . 16423 SB3 
      28 . SING C11 C12  no  N 28 . 16423 SB3 
      29 . SING C11 H111 no  N 29 . 16423 SB3 
      30 . SING C11 H112 no  N 30 . 16423 SB3 
      31 . SING C12 H121 no  N 31 . 16423 SB3 
      32 . SING C12 H122 no  N 32 . 16423 SB3 
      33 . SING C12 H123 no  N 33 . 16423 SB3 
      34 . SING C13 H131 no  N 34 . 16423 SB3 
      35 . SING C13 H132 no  N 35 . 16423 SB3 
      36 . SING C13 H133 no  N 36 . 16423 SB3 
      37 . SING C14 H141 no  N 37 . 16423 SB3 
      38 . SING C14 H142 no  N 38 . 16423 SB3 
      39 . SING C14 H143 no  N 39 . 16423 SB3 
      40 . SING C15 C16  no  N 40 . 16423 SB3 
      41 . SING C15 C24  no  N 41 . 16423 SB3 
      42 . SING C15 H15  no  N 42 . 16423 SB3 
      43 . SING C16 C17  no  N 43 . 16423 SB3 
      44 . SING C16 H161 no  N 44 . 16423 SB3 
      45 . SING C16 H162 no  N 45 . 16423 SB3 
      46 . SING C17 C18  no  N 46 . 16423 SB3 
      47 . SING C17 H171 no  N 47 . 16423 SB3 
      48 . SING C17 H172 no  N 48 . 16423 SB3 
      49 . DOUB C18 C19  yes N 49 . 16423 SB3 
      50 . SING C18 C23  yes N 50 . 16423 SB3 
      51 . SING C19 C20  yes N 51 . 16423 SB3 
      52 . SING C19 H19  no  N 52 . 16423 SB3 
      53 . DOUB C20 C21  yes N 53 . 16423 SB3 
      54 . SING C20 H20  no  N 54 . 16423 SB3 
      55 . SING C21 C22  yes N 55 . 16423 SB3 
      56 . SING C21 H21  no  N 56 . 16423 SB3 
      57 . DOUB C22 C23  yes N 57 . 16423 SB3 
      58 . SING C22 H22  no  N 58 . 16423 SB3 
      59 . SING C23 H23  no  N 59 . 16423 SB3 
      60 . DOUB C24 C25  yes N 60 . 16423 SB3 
      61 . SING C24 C29  yes N 61 . 16423 SB3 
      62 . SING C25 C26  yes N 62 . 16423 SB3 
      63 . SING C25 H25  no  N 63 . 16423 SB3 
      64 . DOUB C26 C27  yes N 64 . 16423 SB3 
      65 . SING C26 H26  no  N 65 . 16423 SB3 
      66 . SING C27 C28  yes N 66 . 16423 SB3 
      67 . SING C27 H27  no  N 67 . 16423 SB3 
      68 . DOUB C28 C29  yes N 68 . 16423 SB3 
      69 . SING C28 H28  no  N 69 . 16423 SB3 
      70 . SING C29 H29  no  N 70 . 16423 SB3 

   stop_

save_


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

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         16423
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                  '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

      1  FKBP12                                                                            [U-15N]            . . 1 $FKBP12     . .   0.5  . . mM . . . . 16423 1 
      2 'sodium azide'                                                                    'natural abundance' . .  .  .          . .   0.01 . . %  . . . . 16423 1 
      3 'sodium phosphate'                                                                'natural abundance' . .  .  .          . . 100    . . mM . . . . 16423 1 
      4 '1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-peperidine carboxylate' 'natural abundance' . . 2 $entity_SB3 . .   0.5  . . mM . . . . 16423 1 
      5  D2O                                                                              'natural abundance' . .  .  .          . .  10    . . %  . . . . 16423 1 
      6  H2O                                                                              'natural abundance' . .  .  .          . .  90    . . %  . . . . 16423 1 

   stop_

save_


save_sample_2
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_2
   _Sample.Entry_ID                         16423
   _Sample.ID                               2
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                  '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

      1  FKBP12                                                                           '[U-13C; U-15N]'    . . 1 $FKBP12     . .   2    . . mM . . . . 16423 2 
      2 'sodium azide'                                                                    'natural abundance' . .  .  .          . .   0.01 . . %  . . . . 16423 2 
      3 'sodium phosphate'                                                                'natural abundance' . .  .  .          . . 100    . . mM . . . . 16423 2 
      4 '1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-peperidine carboxylate' 'natural abundance' . . 2 $entity_SB3 . .   2    . . mM . . . . 16423 2 
      5  D2O                                                                              'natural abundance' . .  .  .          . .  10    . . %  . . . . 16423 2 
      6  H2O                                                                              'natural abundance' . .  .  .          . .  90    . . %  . . . . 16423 2 

   stop_

save_


save_sample_3
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_3
   _Sample.Entry_ID                         16423
   _Sample.ID                               3
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                  '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

      1  FKBP12             [U-15N]            . . 1 $FKBP12 . .   0.5  . . mM . . . . 16423 3 
      2 'sodium azide'     'natural abundance' . .  .  .      . .   0.01 . . %  . . . . 16423 3 
      3 'sodium phosphate' 'natural abundance' . .  .  .      . . 100    . . mM . . . . 16423 3 
      4  D2O               'natural abundance' . .  .  .      . .  10    . . %  . . . . 16423 3 
      5  H2O               'natural abundance' . .  .  .      . .  90    . . %  . . . . 16423 3 

   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       16423
   _Sample_condition_list.ID             1
   _Sample_condition_list.Details        .

   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            6.5 . pH  16423 1 
      pressure      1   . atm 16423 1 
      temperature 300   . K   16423 1 

   stop_

save_


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

save_xwinnmr
   _Software.Sf_category    software
   _Software.Sf_framecode   xwinnmr
   _Software.Entry_ID       16423
   _Software.ID             1
   _Software.Name           xwinnmr
   _Software.Version        .
   _Software.Details        .

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

      'Bruker Biospin' . . 16423 1 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      processing 16423 1 

   stop_

save_


save_AURELIA
   _Software.Sf_category    software
   _Software.Sf_framecode   AURELIA
   _Software.Entry_ID       16423
   _Software.ID             2
   _Software.Name           AURELIA
   _Software.Version        2.1
   _Software.Details        .

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

      'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 16423 2 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'structure solution' 16423 2 

   stop_

save_


save_Felix
   _Software.Sf_category    software
   _Software.Sf_framecode   Felix
   _Software.Entry_ID       16423
   _Software.ID             3
   _Software.Name           FELIX
   _Software.Version        97.2
   _Software.Details        .

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

      'Accelrys Software Inc.' . . 16423 3 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'structure solution' 16423 3 

   stop_

save_


save_X-PLOR
   _Software.Sf_category    software
   _Software.Sf_framecode   X-PLOR
   _Software.Entry_ID       16423
   _Software.ID             4
   _Software.Name           X-PLOR
   _Software.Version        .
   _Software.Details        .

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

      Brunger . . 16423 4 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'structure solution' 16423 4 

   stop_

save_


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

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

save_spectrometer_1
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_1
   _NMR_spectrometer.Entry_ID         16423
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DMX
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600

save_


save_NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   NMR_spectrometer_list
   _NMR_spectrometer_list.Entry_ID       16423
   _NMR_spectrometer_list.ID             1

   loop_
      _NMR_spectrometer_view.ID
      _NMR_spectrometer_view.Name
      _NMR_spectrometer_view.Manufacturer
      _NMR_spectrometer_view.Model
      _NMR_spectrometer_view.Serial_number
      _NMR_spectrometer_view.Field_strength
      _NMR_spectrometer_view.Details
      _NMR_spectrometer_view.Citation_ID
      _NMR_spectrometer_view.Citation_label
      _NMR_spectrometer_view.Entry_ID
      _NMR_spectrometer_view.NMR_spectrometer_list_ID

      1 spectrometer_1 Bruker DMX . 600 . . . 16423 1 

   stop_

save_


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

save_experiment_list
   _Experiment_list.Sf_category    experiment_list
   _Experiment_list.Sf_framecode   experiment_list
   _Experiment_list.Entry_ID       16423
   _Experiment_list.ID             1
   _Experiment_list.Details        .

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _Experiment.MS_expt_ID
      _Experiment.MS_expt_label
      _Experiment.SAXS_expt_ID
      _Experiment.SAXS_expt_label
      _Experiment.FRET_expt_ID
      _Experiment.FRET_expt_label
      _Experiment.EMR_expt_ID
      _Experiment.EMR_expt_label
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_volume
      _Experiment.Sample_volume_units
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.Sample_spinning_rate
      _Experiment.Sample_angle
      _Experiment.NMR_tube_type
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.NMR_spectrometer_probe_ID
      _Experiment.NMR_spectrometer_probe_label
      _Experiment.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Mass_spectrometer_ID
      _Experiment.Mass_spectrometer_label
      _Experiment.Xray_instrument_ID
      _Experiment.Xray_instrument_label
      _Experiment.Fluorescence_instrument_ID
      _Experiment.Fluorescence_instrument_label
      _Experiment.EMR_instrument_ID
      _Experiment.EMR_instrument_label
      _Experiment.Chromatographic_system_ID
      _Experiment.Chromatographic_system_label
      _Experiment.Chromatographic_column_ID
      _Experiment.Chromatographic_column_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

       1 '2D 1H-15N HSQC'       no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       2 '3D 1H-15N TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       3 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       4 '2D 1H-15N HSQC'       no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       5 '3D H(CC)(CO)NH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       6 '3D (H)CC(CO)NH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       7 '3D HCCH-TOCSY'        no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       8 '3D 1H-13C NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
       9 '2D 1H-15N HSQC'       no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
      10 '3D 1H-15N TOCSY'      no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 
      11 '3D 1H-15N NOESY'      no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 

   stop_

save_


save_binding_data
   _Binding_value_list.Sf_category                   binding_data
   _Binding_value_list.Sf_framecode                  binding_data
   _Binding_value_list.Entry_ID                      16423
   _Binding_value_list.ID                            1
   _Binding_value_list.Sample_condition_list_ID      1
   _Binding_value_list.Sample_condition_list_label  $sample_conditions_1
   _Binding_value_list.Details                       .
   _Binding_value_list.Text_data_format              .
   _Binding_value_list.Text_data                     .

   loop_
      _Binding_experiment.Experiment_ID
      _Binding_experiment.Experiment_name
      _Binding_experiment.Sample_ID
      _Binding_experiment.Sample_label
      _Binding_experiment.Sample_state
      _Binding_experiment.Entry_ID
      _Binding_experiment.Binding_value_list_ID

       1 '2D 1H-15N HSQC'       1 $sample_1 isotropic 16423 1 
       2 '3D 1H-15N TOCSY-HSQC' 1 $sample_1 isotropic 16423 1 
       3 '3D 1H-15N NOESY-HSQC' 1 $sample_1 isotropic 16423 1 
       4 '2D 1H-15N HSQC'       2 $sample_2 isotropic 16423 1 
       5 '3D H(CC)(CO)NH-TOCSY' 2 $sample_2 isotropic 16423 1 
       6 '3D (H)CC(CO)NH-TOCSY' 2 $sample_2 isotropic 16423 1 
       7 '3D HCCH-TOCSY'        2 $sample_2 isotropic 16423 1 
       8 '3D 1H-13C NOESY-HSQC' 2 $sample_2 isotropic 16423 1 
       9 '2D 1H-15N HSQC'       3 $sample_3 isotropic 16423 1 
      10 '3D 1H-15N TOCSY'      3 $sample_3 isotropic 16423 1 
      11 '3D 1H-15N NOESY'      3 $sample_3 isotropic 16423 1 

   stop_

   loop_
      _Binding_software.Software_ID
      _Binding_software.Software_label
      _Binding_software.Method_ID
      _Binding_software.Method_label
      _Binding_software.Entry_ID
      _Binding_software.Binding_value_list_ID

      1 $xwinnmr . . 16423 1 
      2 $AURELIA . . 16423 1 
      3 $Felix   . . 16423 1 

   stop_

   loop_
      _Binding_result.ID
      _Binding_result.Experiment_ID
      _Binding_result.Assembly_ID
      _Binding_result.Atm_obs_assembly_atom_ID
      _Binding_result.Atm_obs_entity_assembly_ID
      _Binding_result.Atm_obs_entity_ID
      _Binding_result.Atm_obs_comp_index_ID
      _Binding_result.Atm_obs_seq_ID
      _Binding_result.Atm_obs_comp_ID
      _Binding_result.Atm_obs_atom_ID
      _Binding_result.Atm_obs_atom_type
      _Binding_result.Atm_obs_atom_isotope_number
      _Binding_result.Resonance_ID
      _Binding_result.Atm_obs_auth_entity_assembly_ID
      _Binding_result.Atm_obs_auth_seq_ID
      _Binding_result.Atm_obs_auth_comp_ID
      _Binding_result.Atm_obs_auth_atom_ID
      _Binding_result.Expt_observed_param
      _Binding_result.Val_type
      _Binding_result.Val
      _Binding_result.Val_err
      _Binding_result.Val_units
      _Binding_result.Entry_ID
      _Binding_result.Binding_value_list_ID

      1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1 . uM 16423 1 
      2 4 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1 . uM 16423 1 
      3 9 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1 . uM 16423 1 

   stop_

   loop_
      _Binding_partners.Binding_result_ID
      _Binding_partners.Assembly_ID
      _Binding_partners.Entity_assembly_ID
      _Binding_partners.Entity_assembly_name
      _Binding_partners.Entity_ID
      _Binding_partners.Entity_label
      _Binding_partners.Entry_ID
      _Binding_partners.Binding_value_list_ID

      1 1 1  FKBP12    1 $FKBP12     16423 1 
      1 1 2 'ligand 1' 2 $entity_SB3 16423 1 
      2 1 1  FKBP12    1 $FKBP12     16423 1 
      2 1 2 'ligand 1' 2 $entity_SB3 16423 1 
      3 1 1  FKBP12    1 $FKBP12     16423 1 
      3 1 2 'ligand 1' 2 $entity_SB3 16423 1 

   stop_

save_