=============================================================================
          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
=============================================================================
1au8S1 VAL   2 HA     0.00  -0.05   0.07  -0.75   4.13     3.40
1au8S1 VAL   2 HB     0.00  -0.05   0.05  -0.04   2.12     2.08
1au8S1 VAL   2 HG13   0.00  -0.00   0.03  -0.04   0.97     0.96
1au8S1 VAL   2 HG23   0.00   0.03   0.03  -0.04   0.95     0.97
1au8S1 PRO   3 HA     0.00   0.07   0.41  -0.51   4.44     4.41
1au8S1 PRO   3 HB2    0.00  -0.00   0.04  -0.04   2.28     2.27
1au8S1 PRO   3 HB3    0.00   0.02   0.10  -0.04   2.02     2.09
1au8S1 PRO   3 HG2    0.00   0.00   0.05  -0.04   2.03     2.05
1au8S1 PRO   3 HG3    0.00   0.02   0.06  -0.04   2.03     2.06
1au8S1 PRO   3 HD2    0.00   0.05   0.16  -0.04   3.68     3.85
1au8S1 PRO   3 HD3    0.00   0.12   0.02  -0.04   3.65     3.75