=============================================================================
          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
=============================================================================
1bllI1 VAL   3 HA     0.00  -0.08   0.18  -0.75   4.13     3.47
1bllI1 VAL   3 HB     0.00  -0.03   0.05  -0.04   2.12     2.10
1bllI1 VAL   3 HG13   0.00   0.01  -0.17  -0.04   0.97     0.78
1bllI1 VAL   3 HG23   0.00   0.01   0.06  -0.04   0.95     0.98
1bllI1 VAL   4 H      0.00   0.04   0.11  -0.55   8.24     7.83
1bllI1 VAL   4 HA     0.00   0.16   0.40  -0.75   4.13     3.94
1bllI1 VAL   4 HB     0.00  -0.04   0.04  -0.04   2.12     2.08
1bllI1 VAL   4 HG13   0.00   0.00   0.01  -0.04   0.97     0.94
1bllI1 VAL   4 HG23   0.00  -0.01  -0.18  -0.04   0.95     0.72
1bllI1 ASP   5 H      0.00   0.14   0.06  -0.55   8.40     8.05
1bllI1 ASP   5 HA     0.00   0.04   0.14  -0.75   4.63     4.06
1bllI1 ASP   5 HB2    0.00   0.06   0.36  -0.04   2.71     3.08
1bllI1 ASP   5 HB3    0.00   0.12  -0.28  -0.04   2.70     2.49