=============================================================================
          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
=============================================================================
1ujkC1 ASP   6 HA     0.00  -0.04   0.16  -0.75   4.63     4.00
1ujkC1 ASP   6 HB2    0.00  -0.03   0.12  -0.04   2.71     2.76
1ujkC1 ASP   6 HB3    0.00  -0.02   0.07  -0.04   2.70     2.70
1ujkC1 ASP   7 H      0.00   0.28   0.18  -0.55   8.40     8.31
1ujkC1 ASP   7 HA     0.00   0.06   0.48  -0.75   4.63     4.41
1ujkC1 ASP   7 HB2    0.00   0.14  -0.20  -0.04   2.71     2.62
1ujkC1 ASP   7 HB3    0.00  -0.02  -0.09  -0.04   2.70     2.56
1ujkC1 ILE   8 H      0.00   0.11   0.07  -0.55   8.25     7.88
1ujkC1 ILE   8 HA     0.00   0.24   0.76  -0.75   4.18     4.43
1ujkC1 ILE   8 HB     0.00   0.05   0.08  -0.04   1.89     1.98
1ujkC1 ILE   8 HG12   0.00  -0.04   0.08  -0.04   1.49     1.48
1ujkC1 ILE   8 HG13   0.00   0.06  -0.00  -0.04   1.21     1.23
1ujkC1 ILE   8 HG23   0.00   0.00  -0.08  -0.04   0.93     0.81
1ujkC1 ILE   8 HD13   0.00   0.00  -0.01  -0.04   0.88     0.83
1ujkC1 LEU  10 HA     0.00  -0.08   0.15  -0.75   4.35     3.67
1ujkC1 LEU  10 HB2    0.00   0.01   0.10  -0.04   1.64     1.70
1ujkC1 LEU  10 HB3    0.00  -0.03   0.05  -0.04   1.64     1.61
1ujkC1 LEU  10 HG     0.00   0.03  -0.53  -0.04   1.64     1.10
1ujkC1 LEU  10 HD13   0.00  -0.04   0.01  -0.04   0.93     0.86
1ujkC1 LEU  10 HD23   0.00  -0.01  -0.07  -0.04   0.89     0.77
1ujkC1 LEU  11 H      0.00   0.09   0.05  -0.55   8.37     7.97
1ujkC1 LEU  11 HA     0.00   0.06   0.61  -0.75   4.35     4.26
1ujkC1 LEU  11 HB2    0.00  -0.03   0.09  -0.04   1.64     1.66
1ujkC1 LEU  11 HB3    0.00  -0.03   0.17  -0.04   1.64     1.74
1ujkC1 LEU  11 HG     0.00   0.16  -0.19  -0.04   1.64     1.57
1ujkC1 LEU  11 HD13   0.00  -0.02   0.02  -0.04   0.93     0.89
1ujkC1 LEU  11 HD23   0.00  -0.02  -0.00  -0.04   0.89     0.83
1ujkC1 LYS  12 H      0.00   0.13   0.11  -0.55   8.42     8.11
1ujkC1 LYS  12 HA     0.00   0.17   0.38  -0.75   4.32     4.12
1ujkC1 LYS  12 HB2    0.00  -0.02   0.09  -0.04   1.87     1.91
1ujkC1 LYS  12 HB3    0.00   0.00   0.05  -0.04   1.79     1.81
1ujkC1 LYS  12 HG2    0.00   0.09   0.09  -0.04   1.46     1.60
1ujkC1 LYS  12 HG3    0.00  -0.02   0.03  -0.04   1.46     1.42
1ujkC1 LYS  12 HD2    0.00  -0.02  -0.37  -0.04   1.69     1.25
1ujkC1 LYS  12 HD3    0.00   0.09  -0.08  -0.04   1.68     1.65
1ujkC1 LYS  12 HE2    0.00  -0.02  -0.02  -0.04   2.99     2.91
1ujkC1 LYS  12 HE3    0.00  -0.02  -0.03  -0.04   2.99     2.90