NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing in_recoord stage position program type
9572 1oca cing recoord 1-original 2 DYANA/DIANA coupling constant


# coupling constants for human cyclophilin A (DIANA format)
# ---------------------------------------------------------
# derived from HNHB:
   7 PHE  N    HB2  -4.0   2.0 
   7 PHE  N    HB3  -1.0   2.0 
   8 PHE  N    HB2  -1.0   2.0 
   8 PHE  N    HB3  -4.0   2.0 
   9 ASP- N    HB2  -4.0   2.0 
   9 ASP- N    HB3  -1.0   2.0 
  13 ASP- N    HB2  -4.0   2.0 
  13 ASP- N    HB3  -1.0   2.0 
  17 LEU  N    HB3  -1.0   2.0     # cco only for weaker proton
  22 PHE  N    HB2  -1.0   2.0 
  22 PHE  N    HB3  -4.0   2.0 
  24 LEU  N    HB2  -1.0   2.0 
  24 LEU  N    HB3  -4.0   2.0 
  25 PHE  N    HB2  -1.0   2.0 
  25 PHE  N    HB3  -4.0   2.0 
  27 ASP- N    HB2  -1.0   2.0 
  27 ASP- N    HB3  -4.0   2.0 
  31 LYS+ N    HB2  -1.0   2.0     # cco only for weaker proton
  39 LEU  N    HB2  -1.0   2.0 
  39 LEU  N    HB3  -4.0   2.0 
  40 SER  N    HB2  -1.0   2.0 
  40 SER  N    HB3  -4.0   2.0 
  43 GLU- N    HB2  -1.0   2.0 
  43 GLU- N    HB3  -4.0   2.0 
  44 LYS+ N    HB2  -4.0   2.0 
  44 LYS+ N    HB3  -1.0   2.0 
  46 PHE  N    HB2  -1.0   2.0 
  46 PHE  N    HB3  -4.0   2.0 
  48 TYR  N    HB3  -4.0   2.0 
  48 TYR  N    HB2  -1.0   2.0 
  49 LYS+ N    HB3  -1.0   2.0     # cco only for weaker proton
  51 SER  N    HB2  -4.0   2.0 
  51 SER  N    HB3  -1.0   2.0 
  53 PHE  N    HB2  -1.0   2.0 
  53 PHE  N    HB3  -4.0   2.0 
  54 HIS  N    HB2  -4.0   2.0 
  54 HIS  N    HB3  -1.0   2.0 
  61 MET  N    HB2  -4.0   2.0 
  61 MET  N    HB3  -1.0   2.0 
  62 CYS  N    HB2  -1.0   2.0 
  62 CYS  N    HB3  -4.0   2.0 
  67 PHE  N    HB3  -1.0   2.0     # cco only for weaker proton
  69 ARG+ N    HB2  -1.0   2.0 
  69 ARG+ N    HB3  -4.0   2.0 
  76 LYS+ N    HB2  -4.0   2.0 
  76 LYS+ N    HB3  -1.0   2.0 
  79 TYR  N    HB2  -1.0   2.0 
  79 TYR  N    HB3  -4.0   2.0 
  84 GLU- N    HB2  -1.0   2.0 
  84 GLU- N    HB3  -4.0   2.0 
  85 ASP- N    HB2  -1.0   2.0 
  85 ASP- N    HB3  -4.0   2.0 
  87 ASN  N    HB2  -4.0   2.0 
  87 ASN  N    HB3  -1.0   2.0 
  88 PHE  N    HB2  -4.0   2.0 
  88 PHE  N    HB3  -1.0   2.0 
  90 LEU  N    HB2  -1.0   2.0 
  90 LEU  N    HB3  -4.0   2.0 
  91 LYS+ N    HB2  -1.0   2.0 
  91 LYS+ N    HB3  -4.0   2.0 
  92 HIS  N    HB2  -1.0   2.0 
  92 HIS  N    HB3  -4.0   2.0 
 100 MET  N    HB2  -4.0   2.0 
 100 MET  N    HB3  -1.0   2.0 
 102 ASN  N    HB2  -4.0   2.0 
 102 ASN  N    HB3  -1.0   2.0 
 106 ASN  N    HB2  -1.0   2.0 
 106 ASN  N    HB3  -4.0   2.0 
 108 ASN  N    HB2  -4.0   2.0 
 108 ASN  N    HB3  -1.0   2.0 
 110 SER  N    HB3  -1.0   2.0     # cco only for weaker proton
 111 GLN  N    HB2  -4.0   2.0 
 111 GLN  N    HB3  -1.0   2.0 
 115 CYS  N    HB2  -1.0   2.0 
 115 CYS  N    HB3  -4.0   2.0 
 122 LEU  N    HB2  -1.0   2.0 
 122 LEU  N    HB3  -4.0   2.0 
 123 ASP- N    HB2  -1.0   2.0 
 123 ASP- N    HB3  -4.0   2.0 
 125 LYS+ N    HB2  -4.0   2.0 
 125 LYS+ N    HB3  -1.0   2.0 
 126 HIS  N    HB2  -1.0   2.0 
 126 HIS  N    HB3  -4.0   2.0 
 129 PHE  N    HB3  -1.0   2.0     # cco only for weaker proton
 140 GLU- N    HB2  -1.0   2.0 
 140 GLU- N    HB3  -4.0   2.0 
 145 PHE  N    HB2  -1.0   2.0 
 145 PHE  N    HB3  -4.0   2.0 
 149 ASN  N    HB2  -4.0   2.0 
 149 ASN  N    HB3  -1.0   2.0 
 153 SER  N    HB2  -4.0   2.0 
 153 SER  N    HB3  -1.0   2.0 
 154 LYS+ N    HB2  -4.0   2.0 
 154 LYS+ N    HB3  -1.0   2.0 
 160 ASP- N    HB2  -1.0   2.0     # cco only for weaker proton
 161 CYS  N    HB2  -4.0   2.0 
 161 CYS  N    HB3  -1.0   2.0 
 163 GLN  N    HB3  -1.0   2.0     # cco only for weaker proton

# derived from [15N,1H]-HSQC:
   3 ASN  HN   HA    4.6   2.0
   5 THR  HN   HA    9.2   2.0
   6 VAL  HN   HA    8.4   2.0
   7 PHE  HN   HA    8.5   2.0
   8 PHE  HN   HA    8.0   2.0
   9 ASP- HN   HA    8.5   2.0
  10 ILE  HN   HA    8.2   2.0
  11 ALA  HN   HA    8.4   2.0
  12 VAL  HN   HA    8.8   2.0
  13 ASP- HN   HA    6.5   2.0
  15 GLU- HN   HA    7.7   2.0
  17 LEU  HN   HA    9.0   2.0
  19 ARG+ HN   HA    7.5   2.0
  20 VAL  HN   HA    8.5   2.0
  21 SER  HN   HA    8.6   2.0
  22 PHE  HN   HA    9.1   2.0
  23 GLU- HN   HA    8.0   2.0
  24 LEU  HN   HA    8.6   2.0
  25 PHE  HN   HA    4.5   2.0
  26 ALA  HN   HA    3.7   2.0
  27 ASP- HN   HA    4.9   2.0
  28 LYS+ HN   HA    9.6   2.0
  29 VAL  HN   HA    8.4   2.0
  31 LYS+ HN   HA    6.5   2.0
  32 THR  HN   HA    4.0   4.0
  33 ALA  HN   HA    4.7   2.0
  34 GLU- HN   HA    4.5   2.0
  35 ASN  HN   HA    5.3   2.0
  36 PHE  HN   HA    2.0   2.0
  37 ARG+ HN   HA    3.5   2.0
  38 ALA  HN   HA    4.7   2.0
  39 LEU  HN   HA    5.2   2.0
  40 SER  HN   HA    6.0   2.0
  41 THR  HN   HA    6.8   2.0
  43 GLU- HN   HA    3.0   2.0  # flat minimum
  44 LYS+ HN   HA    7.8   2.0
  46 PHE  HN   HA    6.0   2.0
  48 TYR  HN   HA    4.8   2.0
  49 LYS+ HN   HA    2.0   3.0  # flat minimum
  51 SER  HN   HA    7.4   2.0
  53 PHE  HN   HA    8.4   2.0
  54 HIS  HN   HA    8.1   2.0
  55 ARG+ HN   HA    8.0   2.0
  56 ILE  HN   HA    8.0   2.0
  57 ILE  HN   HA    8.6   2.0
  60 PHE  HN   HA    9.4   2.0
  61 MET  HN   HA    4.2   2.0
  62 CYS  HN   HA    8.5   2.0
  63 GLN  HN   HA    8.4   2.0
  66 ASP- HN   HA   10.0   2.0
  69 ARG+ HN   HA    9.7   2.0
  73 THR  HN   HA    9.3   2.0
  76 LYS+ HN   HA    5.0   2.0  # flat minimum
  77 SER  HN   HA    7.1   2.0
  78 ILE  HN   HA    5.5   2.0
  79 TYR  HN   HA    8.2   2.0
  82 LYS+ HN   HA    7.3   2.0
  83 PHE  HN   HA    7.7   2.0
  84 GLU- HN   HA    2.9   3.0  # flat minimum
  85 ASP- HN   HA    4.9   2.0
  87 ASN  HN   HA    4.0   2.0
  88 PHE  HN   HA    8.7   2.0
  89 ILE  HN   HA    3.0   3.0  # flat minimum
  90 LEU  HN   HA    7.1   2.0
  91 LYS+ HN   HA    8.6   2.0
  92 HIS  HN   HA    8.4   2.0
  93 THR  HN   HA    6.2   2.0
  97 ILE  HN   HA    4.3   2.0
  98 LEU  HN   HA    8.4   2.0
  99 SER  HN   HA    8.4   2.0
 100 MET  HN   HA    6.9   2.0
 101 ALA  HN   HA    7.4   2.0  # flat minimum
 102 ASN  HN   HA    5.2   2.0
 106 ASN  HN   HA    5.5   2.0
 107 THR  HN   HA    8.9   2.0
 108 ASN  HN   HA    5.2   2.0
 110 SER  HN   HA    9.5   2.0
 111 GLN  HN   HA    4.5   2.0  # flat minimum
 113 PHE  HN   HA    7.2   2.0
 114 ILE  HN   HA   10.0   2.0
 115 CYS  HN   HA    4.8   2.0
 116 THR  HN   HA    9.1   2.0
 118 LYS+ HN   HA    5.4   2.0
 119 THR  HN   HA    9.1   2.0
 120 GLU- HN   HA    4.0   2.0  # flat minimum
 121 TRP  HN   HA    5.7   2.0
 122 LEU  HN   HA    7.8   2.0
 123 ASP- HN   HA    5.1   2.0
 125 LYS+ HN   HA   11.0   2.0
 126 HIS  HN   HA    8.5   2.0
 128 VAL  HN   HA    5.0   3.0  # flat minimum
 131 LYS+ HN   HA    7.2   2.0
 132 VAL  HN   HA    2.0   3.0  # flat minimum
 134 GLU- HN   HA    7.8   2.0
 136 MET  HN   HA    4.0   2.0
 137 ASN  HN   HA    4.0   2.0
 138 ILE  HN   HA    6.7   2.0
 139 VAL  HN   HA    4.8   2.0
 140 GLU- HN   HA    4.0   2.0
 141 ALA  HN   HA    4.7   2.0
 142 MET  HN   HA    4.1   2.0
 143 GLU- HN   HA    3.0   2.0
 144 ARG+ HN   HA    4.5   2.0
 145 PHE  HN   HA    8.0   2.0
 147 SER  HN   HA    6.0   2.0
 149 ASN  HN   HA    8.2   2.0
 151 LYS+ HN   HA    4.7   2.0
 152 THR  HN   HA    7.6   2.0
 153 SER  HN   HA    6.3   2.0
 154 LYS+ HN   HA    7.5   2.0
 155 LYS+ HN   HA    6.2   2.0
 156 ILE  HN   HA    8.5   2.0
 157 THR  HN   HA    8.2   2.0
 158 ILE  HN   HA    8.4   2.0
 159 ALA  HN   HA    5.4   2.0
 160 ASP- HN   HA    5.5   2.0
 161 CYS  HN   HA    4.7   2.0
 163 GLN  HN   HA    7.5   2.0  # flat minimum
 164 LEU  HN   HA    9.0   2.0
# 165 GLU- HN   HA    7.0   2.0  # last residue, not used










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