=============================================================================
          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
=============================================================================
1kyjA42 SER   1 H      0.00   0.00   0.09  -0.55   8.46     8.01
1kyjA42 SER   1 HA     0.00  -0.08   0.16  -0.75   4.49     3.82
1kyjA42 SER   1 HB2    0.00  -0.10   0.07  -0.04   3.95     3.88
1kyjA42 SER   1 HB3    0.00  -0.03   0.05  -0.04   3.93     3.91
1kyjA42 THR   2 H      0.00   0.04   0.03  -0.55   8.28     7.81
1kyjA42 THR   2 HA     0.00   0.20   0.72  -0.75   4.39     4.55
1kyjA42 THR   2 HB     0.00  -0.13   0.24  -0.04   4.32     4.39
1kyjA42 THR   2 HG23   0.00   0.02  -0.01  -0.04   1.22     1.19
1kyjA42 THR   3 H      0.00   0.12   0.17  -0.55   8.28     8.02
1kyjA42 THR   3 HA     0.00   0.12   0.79  -0.75   4.39     4.55
1kyjA42 THR   3 HB     0.00   0.09  -0.00  -0.04   4.32     4.36
1kyjA42 THR   3 HG23   0.00   0.01  -0.02  -0.04   1.22     1.17
1kyjA42 ALA   4 H      0.00   0.10   0.08  -0.55   8.40     8.03
1kyjA42 ALA   4 HA     0.00   0.15   0.58  -0.75   4.34     4.31
1kyjA42 ALA   4 HB3    0.00   0.04   0.13  -0.04   1.41     1.53
1kyjA42 VAL   5 H      0.00   0.10   0.04  -0.55   8.24     7.83
1kyjA42 VAL   5 HA     0.00   0.24   0.53  -0.75   4.13     4.14
1kyjA42 VAL   5 HB     0.00   0.04   0.06  -0.04   2.12     2.18
1kyjA42 VAL   5 HG13   0.00   0.01  -0.03  -0.04   0.97     0.90
1kyjA42 VAL   5 HG23   0.00   0.00   0.06  -0.04   0.95     0.97