=============================================================================
          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
=============================================================================
1jetB1 LYS   1 HA     0.00  -0.09   0.19  -0.75   4.32     3.66
1jetB1 LYS   1 HB2    0.00   0.04  -0.01  -0.04   1.87     1.86
1jetB1 LYS   1 HB3    0.00  -0.02   0.04  -0.04   1.79     1.77
1jetB1 LYS   1 HG2    0.00  -0.02   0.01  -0.04   1.46     1.41
1jetB1 LYS   1 HG3    0.00   0.01  -0.13  -0.04   1.46     1.30
1jetB1 LYS   1 HD2    0.00  -0.01  -0.04  -0.04   1.69     1.61
1jetB1 LYS   1 HD3    0.00   0.02  -0.03  -0.04   1.68     1.63
1jetB1 LYS   1 HE2    0.00  -0.00  -0.01  -0.04   2.99     2.94
1jetB1 LYS   1 HE3    0.00  -0.01   0.01  -0.04   2.99     2.95
1jetB1 ALA   2 H      0.00   0.07   0.08  -0.55   8.40     8.00
1jetB1 ALA   2 HA     0.00   0.05   0.58  -0.75   4.34     4.22
1jetB1 ALA   2 HB3    0.00  -0.00   0.08  -0.04   1.41     1.44
1jetB1 LYS   3 H      0.00   0.11   0.09  -0.55   8.42     8.07
1jetB1 LYS   3 HA     0.00   0.26   0.76  -0.75   4.32     4.58
1jetB1 LYS   3 HB2    0.00   0.00  -0.15  -0.04   1.87     1.68
1jetB1 LYS   3 HB3    0.00   0.00   0.06  -0.04   1.79     1.81
1jetB1 LYS   3 HG2    0.00  -0.02   0.03  -0.04   1.46     1.42
1jetB1 LYS   3 HG3    0.00   0.00   0.05  -0.04   1.46     1.47
1jetB1 LYS   3 HD2    0.00   0.05  -0.04  -0.04   1.69     1.65
1jetB1 LYS   3 HD3    0.00   0.00  -0.01  -0.04   1.68     1.63
1jetB1 LYS   3 HE2    0.00   0.01   0.00  -0.04   2.99     2.96
1jetB1 LYS   3 HE3    0.00   0.00  -0.01  -0.04   2.99     2.94