=============================================================================
          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
=============================================================================
1py1H1 ASP   2 HA     0.00  -0.04   0.17  -0.75   4.63     4.00
1py1H1 ASP   2 HB2    0.00  -0.02   0.02  -0.04   2.71     2.67
1py1H1 ASP   2 HB3    0.00  -0.02   0.05  -0.04   2.70     2.69
1py1H1 ASP   3 H      0.00   0.15   0.11  -0.55   8.40     8.11
1py1H1 ASP   3 HA     0.00   0.08   0.76  -0.75   4.63     4.71
1py1H1 ASP   3 HB2    0.00  -0.05   0.06  -0.04   2.71     2.68
1py1H1 ASP   3 HB3    0.00   0.01   0.09  -0.04   2.70     2.76
1py1H1 ILE   4 H      0.00   0.06   0.08  -0.55   8.25     7.84
1py1H1 ILE   4 HA     0.00   0.24   0.62  -0.75   4.18     4.28
1py1H1 ILE   4 HB     0.00   0.03   0.08  -0.04   1.89     1.95
1py1H1 ILE   4 HG12   0.00  -0.04   0.10  -0.04   1.49     1.50
1py1H1 ILE   4 HG13   0.00   0.04  -0.01  -0.04   1.21     1.21
1py1H1 ILE   4 HG23   0.00   0.01  -0.04  -0.04   0.93     0.86
1py1H1 ILE   4 HD13   0.00  -0.00   0.00  -0.04   0.88     0.84
1py1H1 LEU   6 HA     0.00  -0.09   0.15  -0.75   4.35     3.66
1py1H1 LEU   6 HB2    0.00  -0.01   0.08  -0.04   1.64     1.67
1py1H1 LEU   6 HB3    0.00  -0.03   0.08  -0.04   1.64     1.65
1py1H1 LEU   6 HG     0.00  -0.04  -0.50  -0.04   1.64     1.06
1py1H1 LEU   6 HD13   0.00  -0.01  -0.10  -0.04   0.93     0.78
1py1H1 LEU   6 HD23   0.00  -0.01  -0.05  -0.04   0.89     0.79
1py1H1 LEU   7 H      0.00   0.06   0.03  -0.55   8.37     7.91
1py1H1 LEU   7 HA     0.00  -0.00   0.44  -0.75   4.35     4.03
1py1H1 LEU   7 HB2    0.00  -0.03   0.13  -0.04   1.64     1.70
1py1H1 LEU   7 HB3    0.00  -0.02   0.14  -0.04   1.64     1.72
1py1H1 LEU   7 HG     0.00   0.15  -0.10  -0.04   1.64     1.65
1py1H1 LEU   7 HD13   0.00  -0.01   0.03  -0.04   0.93     0.90
1py1H1 LEU   7 HD23   0.00  -0.02  -0.00  -0.04   0.89     0.83
1py1H1 LYS   8 H      0.00   0.07   0.16  -0.55   8.42     8.10
1py1H1 LYS   8 HA     0.00   0.16   0.35  -0.75   4.32     4.08
1py1H1 LYS   8 HB2    0.00  -0.02   0.08  -0.04   1.87     1.89
1py1H1 LYS   8 HB3    0.00   0.08   0.08  -0.04   1.79     1.91
1py1H1 LYS   8 HG2    0.00  -0.06   0.14  -0.04   1.46     1.50
1py1H1 LYS   8 HG3    0.00  -0.02   0.06  -0.04   1.46     1.46
1py1H1 LYS   8 HD2    0.00  -0.01   0.04  -0.04   1.69     1.68
1py1H1 LYS   8 HD3    0.00   0.08   0.07  -0.04   1.68     1.79
1py1H1 LYS   8 HE2    0.00  -0.02   0.03  -0.04   2.99     2.96
1py1H1 LYS   8 HE3    0.00   0.00   0.03  -0.04   2.99     2.98