=============================================================================
          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
=============================================================================
1kyjA50 SER   1 H      0.00   0.00   0.10  -0.55   8.46     8.01
1kyjA50 SER   1 HA     0.00  -0.08   0.17  -0.75   4.49     3.82
1kyjA50 SER   1 HB2    0.00  -0.08   0.08  -0.04   3.95     3.90
1kyjA50 SER   1 HB3    0.00  -0.04   0.05  -0.04   3.93     3.91
1kyjA50 THR   2 H      0.00   0.05   0.05  -0.55   8.28     7.83
1kyjA50 THR   2 HA     0.00   0.19   0.73  -0.75   4.39     4.56
1kyjA50 THR   2 HB     0.00  -0.11   0.24  -0.04   4.32     4.41
1kyjA50 THR   2 HG23   0.00   0.02  -0.01  -0.04   1.22     1.19
1kyjA50 THR   3 H      0.00   0.12   0.18  -0.55   8.28     8.02
1kyjA50 THR   3 HA     0.00   0.13   0.77  -0.75   4.39     4.54
1kyjA50 THR   3 HB     0.00   0.03   0.03  -0.04   4.32     4.34
1kyjA50 THR   3 HG23   0.00   0.01  -0.02  -0.04   1.22     1.17
1kyjA50 ALA   4 H      0.00   0.07   0.08  -0.55   8.40     8.01
1kyjA50 ALA   4 HA     0.00   0.17   0.57  -0.75   4.34     4.33
1kyjA50 ALA   4 HB3    0.00   0.03   0.13  -0.04   1.41     1.53
1kyjA50 VAL   5 H      0.00   0.23   0.05  -0.55   8.24     7.96
1kyjA50 VAL   5 HA     0.00   0.21   0.48  -0.75   4.13     4.07
1kyjA50 VAL   5 HB     0.00   0.02   0.05  -0.04   2.12     2.15
1kyjA50 VAL   5 HG13   0.00   0.03  -0.12  -0.04   0.97     0.83
1kyjA50 VAL   5 HG23   0.00  -0.01  -0.04  -0.04   0.95     0.86