=============================================================================
          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
=============================================================================
4er2I1 VAL   2 HA     0.00  -0.10   0.20  -0.75   4.13     3.47
4er2I1 VAL   2 HB     0.00  -0.01   0.08  -0.04   2.12     2.15
4er2I1 VAL   2 HG13   0.00  -0.01  -0.06  -0.04   0.97     0.85
4er2I1 VAL   2 HG23   0.00  -0.00   0.03  -0.04   0.95     0.94
4er2I1 VAL   3 H      0.00   0.17   0.02  -0.55   8.24     7.88
4er2I1 VAL   3 HA     0.00   0.20   0.45  -0.75   4.13     4.03
4er2I1 VAL   3 HB     0.00  -0.02   0.08  -0.04   2.12     2.13
4er2I1 VAL   3 HG13   0.00   0.01   0.02  -0.04   0.97     0.95
4er2I1 VAL   3 HG23   0.00   0.02  -0.12  -0.04   0.95     0.81
4er2I1 ALA   5 HA     0.00   0.01   0.15  -0.75   4.34     3.75
4er2I1 ALA   5 HB3    0.00  -0.00   0.03  -0.04   1.41     1.40