=============================================================================
          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
=============================================================================
3hqiC1 GLU  97 HA     0.00  -0.10   0.22  -0.75   4.29     3.65
3hqiC1 VAL  98 H      0.00   0.08   0.09  -0.55   8.24     7.86
3hqiC1 VAL  98 HA     0.00   0.14   0.77  -0.75   4.13     4.29
3hqiC1 VAL  98 HB     0.00  -0.04   0.13  -0.04   2.12     2.17
3hqiC1 VAL  98 HG13   0.00  -0.01  -0.12  -0.04   0.97     0.80
3hqiC1 VAL  98 HG23   0.00   0.00  -0.01  -0.04   0.95     0.90
3hqiC1 THR  99 H      0.00   0.24   0.22  -0.55   8.28     8.19
3hqiC1 THR  99 HA     0.00   0.17   0.80  -0.75   4.39     4.61
3hqiC1 THR  99 HB     0.00   0.03   0.09  -0.04   4.32     4.40
3hqiC1 THR  99 HG23   0.00   0.01  -0.31  -0.04   1.22     0.88
3hqiC1 SER 100 H      0.00   0.31   0.17  -0.55   8.46     8.39
3hqiC1 SER 100 HA     0.00   0.13   0.84  -0.75   4.49     4.70
3hqiC1 SER 100 HB2    0.00   0.02  -0.03  -0.04   3.95     3.90
3hqiC1 SER 100 HB3    0.00   0.18   0.06  -0.04   3.93     4.13
3hqiC1 THR 101 H      0.00   0.13   0.13  -0.55   8.28     7.99
3hqiC1 THR 101 HA     0.00   0.11   0.41  -0.75   4.39     4.16
3hqiC1 THR 101 HB     0.00   0.02   0.09  -0.04   4.32     4.39
3hqiC1 THR 101 HG23   0.00   0.01   0.04  -0.04   1.22     1.22
3hqiC1 THR 102 H      0.00  -0.08  -0.37  -0.55   8.28     7.28
3hqiC1 THR 102 HA     0.00   0.29   0.70  -0.75   4.39     4.62
3hqiC1 THR 102 HB     0.00   0.05   0.03  -0.04   4.32     4.35
3hqiC1 THR 102 HG23   0.00  -0.00  -0.11  -0.04   1.22     1.07