data_wwPDB_remediated_restraints_file_for_PDB_entry_3cys

# This wwPDB archive file contains, for PDB entry 3cys:
#
# - Sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the NMR restraints share the same atom names as in the coordinate 
# file, and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
#
# This file is generated as part of the wwPDB at the BioMagResBank (BMRB) in
# collaboration with the PDBe (formerly MSD) group at the European
# Bioinformatics Institute (EBI) and the CMBI/IMM group at the Radboud
# University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)


save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            rr_3cys
   _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 3cys"
   _Entry.NMR_STAR_version              3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.Details                      "Contains the remediated restraint lists and coordinates for PDB entry 3cys"

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_3cys
   _Assembly.ID                     1
   _Assembly.Name                   3cys
   _Assembly.Number_of_components   2
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             0
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           "all free"
   _Assembly.Molecular_mass         19231.0696

   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 "CYCLOPHILIN A CYP" 1 $CYCLOPHILIN_A__CYP_ A . no . . . . . . rr_3cys 1 
      2 "CYCLOSPORIN A"     2 $CYCLOSPORIN_A       B . no . . . . . . rr_3cys 1 

   stop_

save_


save_CYCLOPHILIN_A__CYP_
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      CYCLOPHILIN_A__CYP_
   _Entity.Entry_ID                          rr_3cys
   _Entity.ID                                1
   _Entity.Name                              CYCLOPHILIN_A__CYP_
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code      
;
MVNPTVFFDIAVDGEPLGRV
SFELFADKVPKTAENFRALS
TGEKGFGYKGSCFHRIIPGF
MCQGGDFTRHNGTGGKSIYG
EKFEDENFILKHTGPGILSM
ANAGPNTNGSQFFICTAKTE
WLDGKHVVFGKVKEGMNIVE
AMERFGSRNGKTSKKITIAD
CGQLE
;
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                165
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "all free"
   _Entity.Parent_entity_ID                  1
   _Entity.Formula_weight                    18012.4448

   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 . MET . rr_3cys 1 
        2 . VAL . rr_3cys 1 
        3 . ASN . rr_3cys 1 
        4 . PRO . rr_3cys 1 
        5 . THR . rr_3cys 1 
        6 . VAL . rr_3cys 1 
        7 . PHE . rr_3cys 1 
        8 . PHE . rr_3cys 1 
        9 . ASP . rr_3cys 1 
       10 . ILE . rr_3cys 1 
       11 . ALA . rr_3cys 1 
       12 . VAL . rr_3cys 1 
       13 . ASP . rr_3cys 1 
       14 . GLY . rr_3cys 1 
       15 . GLU . rr_3cys 1 
       16 . PRO . rr_3cys 1 
       17 . LEU . rr_3cys 1 
       18 . GLY . rr_3cys 1 
       19 . ARG . rr_3cys 1 
       20 . VAL . rr_3cys 1 
       21 . SER . rr_3cys 1 
       22 . PHE . rr_3cys 1 
       23 . GLU . rr_3cys 1 
       24 . LEU . rr_3cys 1 
       25 . PHE . rr_3cys 1 
       26 . ALA . rr_3cys 1 
       27 . ASP . rr_3cys 1 
       28 . LYS . rr_3cys 1 
       29 . VAL . rr_3cys 1 
       30 . PRO . rr_3cys 1 
       31 . LYS . rr_3cys 1 
       32 . THR . rr_3cys 1 
       33 . ALA . rr_3cys 1 
       34 . GLU . rr_3cys 1 
       35 . ASN . rr_3cys 1 
       36 . PHE . rr_3cys 1 
       37 . ARG . rr_3cys 1 
       38 . ALA . rr_3cys 1 
       39 . LEU . rr_3cys 1 
       40 . SER . rr_3cys 1 
       41 . THR . rr_3cys 1 
       42 . GLY . rr_3cys 1 
       43 . GLU . rr_3cys 1 
       44 . LYS . rr_3cys 1 
       45 . GLY . rr_3cys 1 
       46 . PHE . rr_3cys 1 
       47 . GLY . rr_3cys 1 
       48 . TYR . rr_3cys 1 
       49 . LYS . rr_3cys 1 
       50 . GLY . rr_3cys 1 
       51 . SER . rr_3cys 1 
       52 . CYS . rr_3cys 1 
       53 . PHE . rr_3cys 1 
       54 . HIS . rr_3cys 1 
       55 . ARG . rr_3cys 1 
       56 . ILE . rr_3cys 1 
       57 . ILE . rr_3cys 1 
       58 . PRO . rr_3cys 1 
       59 . GLY . rr_3cys 1 
       60 . PHE . rr_3cys 1 
       61 . MET . rr_3cys 1 
       62 . CYS . rr_3cys 1 
       63 . GLN . rr_3cys 1 
       64 . GLY . rr_3cys 1 
       65 . GLY . rr_3cys 1 
       66 . ASP . rr_3cys 1 
       67 . PHE . rr_3cys 1 
       68 . THR . rr_3cys 1 
       69 . ARG . rr_3cys 1 
       70 . HIS . rr_3cys 1 
       71 . ASN . rr_3cys 1 
       72 . GLY . rr_3cys 1 
       73 . THR . rr_3cys 1 
       74 . GLY . rr_3cys 1 
       75 . GLY . rr_3cys 1 
       76 . LYS . rr_3cys 1 
       77 . SER . rr_3cys 1 
       78 . ILE . rr_3cys 1 
       79 . TYR . rr_3cys 1 
       80 . GLY . rr_3cys 1 
       81 . GLU . rr_3cys 1 
       82 . LYS . rr_3cys 1 
       83 . PHE . rr_3cys 1 
       84 . GLU . rr_3cys 1 
       85 . ASP . rr_3cys 1 
       86 . GLU . rr_3cys 1 
       87 . ASN . rr_3cys 1 
       88 . PHE . rr_3cys 1 
       89 . ILE . rr_3cys 1 
       90 . LEU . rr_3cys 1 
       91 . LYS . rr_3cys 1 
       92 . HIS . rr_3cys 1 
       93 . THR . rr_3cys 1 
       94 . GLY . rr_3cys 1 
       95 . PRO . rr_3cys 1 
       96 . GLY . rr_3cys 1 
       97 . ILE . rr_3cys 1 
       98 . LEU . rr_3cys 1 
       99 . SER . rr_3cys 1 
      100 . MET . rr_3cys 1 
      101 . ALA . rr_3cys 1 
      102 . ASN . rr_3cys 1 
      103 . ALA . rr_3cys 1 
      104 . GLY . rr_3cys 1 
      105 . PRO . rr_3cys 1 
      106 . ASN . rr_3cys 1 
      107 . THR . rr_3cys 1 
      108 . ASN . rr_3cys 1 
      109 . GLY . rr_3cys 1 
      110 . SER . rr_3cys 1 
      111 . GLN . rr_3cys 1 
      112 . PHE . rr_3cys 1 
      113 . PHE . rr_3cys 1 
      114 . ILE . rr_3cys 1 
      115 . CYS . rr_3cys 1 
      116 . THR . rr_3cys 1 
      117 . ALA . rr_3cys 1 
      118 . LYS . rr_3cys 1 
      119 . THR . rr_3cys 1 
      120 . GLU . rr_3cys 1 
      121 . TRP . rr_3cys 1 
      122 . LEU . rr_3cys 1 
      123 . ASP . rr_3cys 1 
      124 . GLY . rr_3cys 1 
      125 . LYS . rr_3cys 1 
      126 . HIS . rr_3cys 1 
      127 . VAL . rr_3cys 1 
      128 . VAL . rr_3cys 1 
      129 . PHE . rr_3cys 1 
      130 . GLY . rr_3cys 1 
      131 . LYS . rr_3cys 1 
      132 . VAL . rr_3cys 1 
      133 . LYS . rr_3cys 1 
      134 . GLU . rr_3cys 1 
      135 . GLY . rr_3cys 1 
      136 . MET . rr_3cys 1 
      137 . ASN . rr_3cys 1 
      138 . ILE . rr_3cys 1 
      139 . VAL . rr_3cys 1 
      140 . GLU . rr_3cys 1 
      141 . ALA . rr_3cys 1 
      142 . MET . rr_3cys 1 
      143 . GLU . rr_3cys 1 
      144 . ARG . rr_3cys 1 
      145 . PHE . rr_3cys 1 
      146 . GLY . rr_3cys 1 
      147 . SER . rr_3cys 1 
      148 . ARG . rr_3cys 1 
      149 . ASN . rr_3cys 1 
      150 . GLY . rr_3cys 1 
      151 . LYS . rr_3cys 1 
      152 . THR . rr_3cys 1 
      153 . SER . rr_3cys 1 
      154 . LYS . rr_3cys 1 
      155 . LYS . rr_3cys 1 
      156 . ILE . rr_3cys 1 
      157 . THR . rr_3cys 1 
      158 . ILE . rr_3cys 1 
      159 . ALA . rr_3cys 1 
      160 . ASP . rr_3cys 1 
      161 . CYS . rr_3cys 1 
      162 . GLY . rr_3cys 1 
      163 . GLN . rr_3cys 1 
      164 . LEU . rr_3cys 1 
      165 . GLU . rr_3cys 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

      . MET   1   1 rr_3cys 1 
      . VAL   2   2 rr_3cys 1 
      . ASN   3   3 rr_3cys 1 
      . PRO   4   4 rr_3cys 1 
      . THR   5   5 rr_3cys 1 
      . VAL   6   6 rr_3cys 1 
      . PHE   7   7 rr_3cys 1 
      . PHE   8   8 rr_3cys 1 
      . ASP   9   9 rr_3cys 1 
      . ILE  10  10 rr_3cys 1 
      . ALA  11  11 rr_3cys 1 
      . VAL  12  12 rr_3cys 1 
      . ASP  13  13 rr_3cys 1 
      . GLY  14  14 rr_3cys 1 
      . GLU  15  15 rr_3cys 1 
      . PRO  16  16 rr_3cys 1 
      . LEU  17  17 rr_3cys 1 
      . GLY  18  18 rr_3cys 1 
      . ARG  19  19 rr_3cys 1 
      . VAL  20  20 rr_3cys 1 
      . SER  21  21 rr_3cys 1 
      . PHE  22  22 rr_3cys 1 
      . GLU  23  23 rr_3cys 1 
      . LEU  24  24 rr_3cys 1 
      . PHE  25  25 rr_3cys 1 
      . ALA  26  26 rr_3cys 1 
      . ASP  27  27 rr_3cys 1 
      . LYS  28  28 rr_3cys 1 
      . VAL  29  29 rr_3cys 1 
      . PRO  30  30 rr_3cys 1 
      . LYS  31  31 rr_3cys 1 
      . THR  32  32 rr_3cys 1 
      . ALA  33  33 rr_3cys 1 
      . GLU  34  34 rr_3cys 1 
      . ASN  35  35 rr_3cys 1 
      . PHE  36  36 rr_3cys 1 
      . ARG  37  37 rr_3cys 1 
      . ALA  38  38 rr_3cys 1 
      . LEU  39  39 rr_3cys 1 
      . SER  40  40 rr_3cys 1 
      . THR  41  41 rr_3cys 1 
      . GLY  42  42 rr_3cys 1 
      . GLU  43  43 rr_3cys 1 
      . LYS  44  44 rr_3cys 1 
      . GLY  45  45 rr_3cys 1 
      . PHE  46  46 rr_3cys 1 
      . GLY  47  47 rr_3cys 1 
      . TYR  48  48 rr_3cys 1 
      . LYS  49  49 rr_3cys 1 
      . GLY  50  50 rr_3cys 1 
      . SER  51  51 rr_3cys 1 
      . CYS  52  52 rr_3cys 1 
      . PHE  53  53 rr_3cys 1 
      . HIS  54  54 rr_3cys 1 
      . ARG  55  55 rr_3cys 1 
      . ILE  56  56 rr_3cys 1 
      . ILE  57  57 rr_3cys 1 
      . PRO  58  58 rr_3cys 1 
      . GLY  59  59 rr_3cys 1 
      . PHE  60  60 rr_3cys 1 
      . MET  61  61 rr_3cys 1 
      . CYS  62  62 rr_3cys 1 
      . GLN  63  63 rr_3cys 1 
      . GLY  64  64 rr_3cys 1 
      . GLY  65  65 rr_3cys 1 
      . ASP  66  66 rr_3cys 1 
      . PHE  67  67 rr_3cys 1 
      . THR  68  68 rr_3cys 1 
      . ARG  69  69 rr_3cys 1 
      . HIS  70  70 rr_3cys 1 
      . ASN  71  71 rr_3cys 1 
      . GLY  72  72 rr_3cys 1 
      . THR  73  73 rr_3cys 1 
      . GLY  74  74 rr_3cys 1 
      . GLY  75  75 rr_3cys 1 
      . LYS  76  76 rr_3cys 1 
      . SER  77  77 rr_3cys 1 
      . ILE  78  78 rr_3cys 1 
      . TYR  79  79 rr_3cys 1 
      . GLY  80  80 rr_3cys 1 
      . GLU  81  81 rr_3cys 1 
      . LYS  82  82 rr_3cys 1 
      . PHE  83  83 rr_3cys 1 
      . GLU  84  84 rr_3cys 1 
      . ASP  85  85 rr_3cys 1 
      . GLU  86  86 rr_3cys 1 
      . ASN  87  87 rr_3cys 1 
      . PHE  88  88 rr_3cys 1 
      . ILE  89  89 rr_3cys 1 
      . LEU  90  90 rr_3cys 1 
      . LYS  91  91 rr_3cys 1 
      . HIS  92  92 rr_3cys 1 
      . THR  93  93 rr_3cys 1 
      . GLY  94  94 rr_3cys 1 
      . PRO  95  95 rr_3cys 1 
      . GLY  96  96 rr_3cys 1 
      . ILE  97  97 rr_3cys 1 
      . LEU  98  98 rr_3cys 1 
      . SER  99  99 rr_3cys 1 
      . MET 100 100 rr_3cys 1 
      . ALA 101 101 rr_3cys 1 
      . ASN 102 102 rr_3cys 1 
      . ALA 103 103 rr_3cys 1 
      . GLY 104 104 rr_3cys 1 
      . PRO 105 105 rr_3cys 1 
      . ASN 106 106 rr_3cys 1 
      . THR 107 107 rr_3cys 1 
      . ASN 108 108 rr_3cys 1 
      . GLY 109 109 rr_3cys 1 
      . SER 110 110 rr_3cys 1 
      . GLN 111 111 rr_3cys 1 
      . PHE 112 112 rr_3cys 1 
      . PHE 113 113 rr_3cys 1 
      . ILE 114 114 rr_3cys 1 
      . CYS 115 115 rr_3cys 1 
      . THR 116 116 rr_3cys 1 
      . ALA 117 117 rr_3cys 1 
      . LYS 118 118 rr_3cys 1 
      . THR 119 119 rr_3cys 1 
      . GLU 120 120 rr_3cys 1 
      . TRP 121 121 rr_3cys 1 
      . LEU 122 122 rr_3cys 1 
      . ASP 123 123 rr_3cys 1 
      . GLY 124 124 rr_3cys 1 
      . LYS 125 125 rr_3cys 1 
      . HIS 126 126 rr_3cys 1 
      . VAL 127 127 rr_3cys 1 
      . VAL 128 128 rr_3cys 1 
      . PHE 129 129 rr_3cys 1 
      . GLY 130 130 rr_3cys 1 
      . LYS 131 131 rr_3cys 1 
      . VAL 132 132 rr_3cys 1 
      . LYS 133 133 rr_3cys 1 
      . GLU 134 134 rr_3cys 1 
      . GLY 135 135 rr_3cys 1 
      . MET 136 136 rr_3cys 1 
      . ASN 137 137 rr_3cys 1 
      . ILE 138 138 rr_3cys 1 
      . VAL 139 139 rr_3cys 1 
      . GLU 140 140 rr_3cys 1 
      . ALA 141 141 rr_3cys 1 
      . MET 142 142 rr_3cys 1 
      . GLU 143 143 rr_3cys 1 
      . ARG 144 144 rr_3cys 1 
      . PHE 145 145 rr_3cys 1 
      . GLY 146 146 rr_3cys 1 
      . SER 147 147 rr_3cys 1 
      . ARG 148 148 rr_3cys 1 
      . ASN 149 149 rr_3cys 1 
      . GLY 150 150 rr_3cys 1 
      . LYS 151 151 rr_3cys 1 
      . THR 152 152 rr_3cys 1 
      . SER 153 153 rr_3cys 1 
      . LYS 154 154 rr_3cys 1 
      . LYS 155 155 rr_3cys 1 
      . ILE 156 156 rr_3cys 1 
      . THR 157 157 rr_3cys 1 
      . ILE 158 158 rr_3cys 1 
      . ALA 159 159 rr_3cys 1 
      . ASP 160 160 rr_3cys 1 
      . CYS 161 161 rr_3cys 1 
      . GLY 162 162 rr_3cys 1 
      . GLN 163 163 rr_3cys 1 
      . LEU 164 164 rr_3cys 1 
      . GLU 165 165 rr_3cys 1 

   stop_

save_


save_CYCLOSPORIN_A
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      CYCLOSPORIN_A
   _Entity.Entry_ID                          rr_3cys
   _Entity.ID                                2
   _Entity.Name                              CYCLOSPORIN_A
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 B
   _Entity.Polymer_seq_one_letter_code       XXXXVXAXXXX
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      yes
   _Entity.Nstd_chirality                    yes
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                11
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "not present"
   _Entity.Parent_entity_ID                  2
   _Entity.Formula_weight                    1218.6248

   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 . BMT . rr_3cys 2 
       2 . ABA . rr_3cys 2 
       3 . SAR . rr_3cys 2 
       4 . MLE . rr_3cys 2 
       5 . VAL . rr_3cys 2 
       6 . MLE . rr_3cys 2 
       7 . ALA . rr_3cys 2 
       8 . DAL . rr_3cys 2 
       9 . MLE . rr_3cys 2 
      10 . MLE . rr_3cys 2 
      11 . MVA . rr_3cys 2 

   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

      . BMT  1  1 rr_3cys 2 
      . ABA  2  2 rr_3cys 2 
      . SAR  3  3 rr_3cys 2 
      . MLE  4  4 rr_3cys 2 
      . VAL  5  5 rr_3cys 2 
      . MLE  6  6 rr_3cys 2 
      . ALA  7  7 rr_3cys 2 
      . DAL  8  8 rr_3cys 2 
      . MLE  9  9 rr_3cys 2 
      . MLE 10 10 rr_3cys 2 
      . MVA 11 11 rr_3cys 2 

   stop_

save_


save_chem_comp_BMT
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_BMT
   _Chem_comp.Entry_ID                      rr_3cys
   _Chem_comp.ID                            BMT
   _Chem_comp.Name                          4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
   _Chem_comp.Type                         "L-peptide NH3 amino terminus"
   _Chem_comp.PDB_code                      BMT
   _Chem_comp.Std_deriv_one_letter_code     T
   _Chem_comp.Std_deriv_three_letter_code   Thr
   _Chem_comp.Std_deriv_PDB_code            THR
   _Chem_comp.Std_deriv_chem_comp_name      THREONINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C10 H17 N O2"
   _Chem_comp.Formula_weight                183.2498

save_


save_chem_comp_ABA
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_ABA
   _Chem_comp.Entry_ID                      rr_3cys
   _Chem_comp.ID                            ABA
   _Chem_comp.Name                         "ALPHA-AMINOBUTYRIC ACID"
   _Chem_comp.Type                         "L-peptide linking"
   _Chem_comp.PDB_code                      ABA
   _Chem_comp.Std_deriv_one_letter_code     A
   _Chem_comp.Std_deriv_three_letter_code   Ala
   _Chem_comp.Std_deriv_PDB_code            ALA
   _Chem_comp.Std_deriv_chem_comp_name      ALANINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C4 H7 N O"
   _Chem_comp.Formula_weight                85.1054

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

      "(2R)-2-aminobutanoic acid" name rr_3cys ABA 

   stop_

save_


save_chem_comp_SAR
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_SAR
   _Chem_comp.Entry_ID                      rr_3cys
   _Chem_comp.ID                            SAR
   _Chem_comp.Name                          SARCOSINE
   _Chem_comp.Type                         "L-peptide linking"
   _Chem_comp.PDB_code                      SAR
   _Chem_comp.Std_deriv_one_letter_code     G
   _Chem_comp.Std_deriv_three_letter_code   Gly
   _Chem_comp.Std_deriv_PDB_code            GLY
   _Chem_comp.Std_deriv_chem_comp_name      GLYCINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C3 H5 N O"
   _Chem_comp.Formula_weight                71.0786

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

      N-methylglycine name rr_3cys SAR 

   stop_

save_


save_chem_comp_MLE
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_MLE
   _Chem_comp.Entry_ID                      rr_3cys
   _Chem_comp.ID                            MLE
   _Chem_comp.Name                          N-METHYLLEUCINE
   _Chem_comp.Type                         "L-peptide linking"
   _Chem_comp.PDB_code                      MLE
   _Chem_comp.Std_deriv_one_letter_code     L
   _Chem_comp.Std_deriv_three_letter_code   Leu
   _Chem_comp.Std_deriv_PDB_code            LEU
   _Chem_comp.Std_deriv_chem_comp_name      LEUCINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C7 H13 N O"
   _Chem_comp.Formula_weight                127.1858

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

      N-methyl-L-leucine name rr_3cys MLE 

   stop_

save_


save_chem_comp_DAL
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_DAL
   _Chem_comp.Entry_ID                      rr_3cys
   _Chem_comp.ID                            DAL
   _Chem_comp.Name                          D-alanine
   _Chem_comp.Type                         "L-peptide linking"
   _Chem_comp.PDB_code                      DAL
   _Chem_comp.Std_deriv_one_letter_code     A
   _Chem_comp.Std_deriv_three_letter_code   Ala
   _Chem_comp.Std_deriv_PDB_code            ALA
   _Chem_comp.Std_deriv_chem_comp_name      ALANINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C3 H5 N O"
   _Chem_comp.Formula_weight                71.0786

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

      D-alanine name rr_3cys DAL 

   stop_

save_


save_chem_comp_MVA
   _Chem_comp.Sf_category                   chem_comp
   _Chem_comp.Sf_framecode                  chem_comp_MVA
   _Chem_comp.Entry_ID                      rr_3cys
   _Chem_comp.ID                            MVA
   _Chem_comp.Name                          N-METHYLVALINE
   _Chem_comp.Type                         "L-peptide COOH carboxy terminus"
   _Chem_comp.PDB_code                      MVA
   _Chem_comp.Std_deriv_one_letter_code     V
   _Chem_comp.Std_deriv_three_letter_code   Val
   _Chem_comp.Std_deriv_PDB_code            VAL
   _Chem_comp.Std_deriv_chem_comp_name      VALINE
   _Chem_comp.Formal_charge                 0
   _Chem_comp.Paramagnetic                  no
   _Chem_comp.Aromatic                      no
   _Chem_comp.Formula                      "C6 H11 N O2"
   _Chem_comp.Formula_weight                129.1584

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

      N-methyl-L-valine name rr_3cys MVA 

   stop_

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_3cys
   _Conformer_stat_list.ID                              1
   _Conformer_stat_list.Conf_family_coord_set_ID        1
   _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
   _Conformer_stat_list.Conformer_submitted_total_num   22

save_


save_global_Org_file_characteristics
   _Constraint_stat_list.Sf_framecode   global_Org_file_characteristics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_3cys
   _Constraint_stat_list.ID             1

   loop_
      _Constraint_file.ID
      _Constraint_file.Constraint_filename
      _Constraint_file.Software_ID
      _Constraint_file.Software_label
      _Constraint_file.Software_name
      _Constraint_file.Block_ID
      _Constraint_file.Constraint_type
      _Constraint_file.Constraint_subtype
      _Constraint_file.Constraint_subsubtype
      _Constraint_file.Constraint_number
      _Constraint_file.Entry_ID
      _Constraint_file.Constraint_stat_list_ID

      1 3cys.mr . . "MR format" 1 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_3cys 1 
      1 3cys.mr . .  n/a        2  comment               "Not applicable" "Not applicable" 0 rr_3cys 1 
      1 3cys.mr . .  n/a        3 "chemical shift"       "Not applicable" "format 3"       0 rr_3cys 1 
      1 3cys.mr . . "MR format" 4  distance               NOE              simple          0 rr_3cys 1 
      1 3cys.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_3cys 1 

   stop_

save_


save_MR_file_comment_2
   _Org_constr_file_comment.Sf_framecode         MR_file_comment_2
   _Org_constr_file_comment.Sf_category          org_constr_file_comment
   _Org_constr_file_comment.Entry_ID             rr_3cys
   _Org_constr_file_comment.ID                   1
   _Org_constr_file_comment.Constraint_file_ID   1
   _Org_constr_file_comment.Block_ID             2
   _Org_constr_file_comment.Details             "Generated by Wattos"
   _Org_constr_file_comment.Comment             
;
REMARK 1 REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX OF REMARK 1 CYCLOPHILIN A - CYCLOSPORIN A BY NMR IN SOLUTION. REMARK 2 REMARK 2 REMARK 2 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING REMARK 2 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. REMARK 2 REMARK 2 RECORD CONTENT UNIT REMARK 2 ------ ------------------------------------------- --------- REMARK 2 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM
REMARK 2 13 C AND 15 N RESONACES REMARK 2 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ REMARK 2 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS REMARK 2 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS REMARK 2 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES REMARK 2 AN ALLOWED INTERVAL REMARK 2 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE REMARK 2 MASTER RECORD. REMARK 2 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) REMARK 2 ------ ----------------------------------------------------- REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, REMARK 2 CHEMICAL SHIFT(S) REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM REMARK 2 NAME, J-COUPLING CONSTANT REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X))
REMARK 3 PROTON CHEMICAL SHIFTS 
;

save_

