=============================================================================
          SHIFTS, version 4.1   [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
   shifts will be computed for atoms matching ::H*
found 0 rings

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1ujkD1 ASP   6 HA     0.00  -0.05   0.20  -0.75   4.63     4.02
1ujkD1 ASP   6 HB2    0.00  -0.01   0.02  -0.04   2.71     2.68
1ujkD1 ASP   6 HB3    0.00  -0.02  -0.02  -0.04   2.70     2.63
1ujkD1 ASP   7 H      0.00   0.35   0.18  -0.55   8.40     8.38
1ujkD1 ASP   7 HA     0.00   0.03   0.43  -0.75   4.63     4.33
1ujkD1 ASP   7 HB2    0.00   0.10  -0.29  -0.04   2.71     2.47
1ujkD1 ASP   7 HB3    0.00   0.01  -0.08  -0.04   2.70     2.58
1ujkD1 ILE   8 H      0.00   0.13   0.08  -0.55   8.25     7.91
1ujkD1 ILE   8 HA     0.00   0.27   0.84  -0.75   4.18     4.53
1ujkD1 ILE   8 HB     0.00   0.04   0.08  -0.04   1.89     1.97
1ujkD1 ILE   8 HG12   0.00  -0.05   0.06  -0.04   1.49     1.47
1ujkD1 ILE   8 HG13   0.00   0.05  -0.00  -0.04   1.21     1.22
1ujkD1 ILE   8 HG23   0.00   0.00  -0.12  -0.04   0.93     0.77
1ujkD1 ILE   8 HD13   0.00  -0.00  -0.02  -0.04   0.88     0.82
1ujkD1 LEU  10 HA     0.00  -0.08   0.13  -0.75   4.35     3.64
1ujkD1 LEU  10 HB2    0.00   0.01   0.11  -0.04   1.64     1.72
1ujkD1 LEU  10 HB3    0.00  -0.02   0.05  -0.04   1.64     1.63
1ujkD1 LEU  10 HG     0.00   0.04  -0.48  -0.04   1.64     1.16
1ujkD1 LEU  10 HD13   0.00  -0.05   0.02  -0.04   0.93     0.85
1ujkD1 LEU  10 HD23   0.00  -0.01  -0.05  -0.04   0.89     0.79
1ujkD1 LEU  11 H      0.00   0.09   0.05  -0.55   8.37     7.96
1ujkD1 LEU  11 HA     0.00   0.07   0.55  -0.75   4.35     4.21
1ujkD1 LEU  11 HB2    0.00   0.00   0.10  -0.04   1.64     1.70
1ujkD1 LEU  11 HB3    0.00  -0.01   0.18  -0.04   1.64     1.76
1ujkD1 LEU  11 HG     0.00  -0.04  -0.18  -0.04   1.64     1.38
1ujkD1 LEU  11 HD13   0.00   0.01   0.02  -0.04   0.93     0.91
1ujkD1 LEU  11 HD23   0.00  -0.00  -0.00  -0.04   0.89     0.84
1ujkD1 LYS  12 H      0.00   0.23   0.15  -0.55   8.42     8.25
1ujkD1 LYS  12 HA     0.00   0.20   0.57  -0.75   4.32     4.34
1ujkD1 LYS  12 HB2    0.00   0.00   0.11  -0.04   1.87     1.95
1ujkD1 LYS  12 HB3    0.00  -0.02   0.06  -0.04   1.79     1.80
1ujkD1 LYS  12 HG2    0.00   0.20  -0.12  -0.04   1.46     1.49
1ujkD1 LYS  12 HG3    0.00  -0.02  -0.00  -0.04   1.46     1.39
1ujkD1 LYS  12 HD2    0.00  -0.04  -0.02  -0.04   1.69     1.59
1ujkD1 LYS  12 HD3    0.00   0.05  -0.18  -0.04   1.68     1.51
1ujkD1 LYS  12 HE2    0.00  -0.03  -0.03  -0.04   2.99     2.89
1ujkD1 LYS  12 HE3    0.00  -0.03  -0.05  -0.04   2.99     2.87