=============================================================================
          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
=============================================================================
3hqiD1 GLU  97 HA     0.00  -0.10   0.22  -0.75   4.29     3.66
3hqiD1 VAL  98 H      0.00   0.06   0.09  -0.55   8.24     7.84
3hqiD1 VAL  98 HA     0.00   0.10   0.63  -0.75   4.13     4.11
3hqiD1 VAL  98 HB     0.00  -0.03   0.13  -0.04   2.12     2.18
3hqiD1 VAL  98 HG13   0.00  -0.01  -0.15  -0.04   0.97     0.77
3hqiD1 VAL  98 HG23   0.00   0.00   0.01  -0.04   0.95     0.93
3hqiD1 THR  99 H      0.00   0.27   0.26  -0.55   8.28     8.26
3hqiD1 THR  99 HA     0.00   0.15   0.71  -0.75   4.39     4.50
3hqiD1 THR  99 HB     0.00  -0.04   0.05  -0.04   4.32     4.29
3hqiD1 THR  99 HG23   0.00   0.02  -0.27  -0.04   1.22     0.93
3hqiD1 SER 100 H      0.00   0.25   0.14  -0.55   8.46     8.30
3hqiD1 SER 100 HA     0.00   0.17   0.95  -0.75   4.49     4.86
3hqiD1 SER 100 HB2    0.00   0.09  -0.05  -0.04   3.95     3.95
3hqiD1 SER 100 HB3    0.00   0.04   0.06  -0.04   3.93     3.99
3hqiD1 THR 101 H      0.00   0.19   0.14  -0.55   8.28     8.06
3hqiD1 THR 101 HA     0.00   0.13   0.45  -0.75   4.39     4.22
3hqiD1 THR 101 HB     0.00   0.04   0.09  -0.04   4.32     4.41
3hqiD1 THR 101 HG23   0.00   0.01   0.04  -0.04   1.22     1.23
3hqiD1 THR 102 H      0.00   0.01  -0.29  -0.55   8.28     7.44
3hqiD1 THR 102 HA     0.00   0.28   0.67  -0.75   4.39     4.59
3hqiD1 THR 102 HB     0.00   0.04  -0.06  -0.04   4.32     4.26
3hqiD1 THR 102 HG23   0.00  -0.01   0.02  -0.04   1.22     1.18