=============================================================================
          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
=============================================================================
1pjpI1 ALA   2 HA     0.00  -0.09   0.20  -0.75   4.34     3.69
1pjpI1 ALA   2 HB3    0.00  -0.01  -0.00  -0.04   1.41     1.35
1pjpI1 ALA   3 H      0.00   0.13   0.08  -0.55   8.40     8.06
1pjpI1 ALA   3 HA     0.00   0.23   0.90  -0.75   4.34     4.72
1pjpI1 ALA   3 HB3    0.00   0.00   0.04  -0.04   1.41     1.42
1pjpI1 PRO   4 HA     0.00   0.11   0.30  -0.51   4.44     4.34
1pjpI1 PRO   4 HB2    0.00   0.01   0.07  -0.04   2.28     2.32
1pjpI1 PRO   4 HB3    0.00   0.03   0.05  -0.04   2.02     2.06
1pjpI1 PRO   4 HG2    0.00   0.03   0.04  -0.04   2.03     2.06
1pjpI1 PRO   4 HG3    0.00   0.05  -0.04  -0.04   2.03     2.00
1pjpI1 PRO   4 HD2    0.00   0.08   0.15  -0.04   3.68     3.87
1pjpI1 PRO   4 HD3    0.00   0.30   0.15  -0.04   3.65     4.06