=============================================================================
          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
=============================================================================
2pkuB1 GLU 121 HA     0.00  -0.09   0.23  -0.75   4.29     3.67
2pkuB1 GLU 121 HB2    0.00  -0.02   0.05  -0.04   2.09     2.08
2pkuB1 GLU 121 HB3    0.00   0.01  -0.12  -0.04   1.99     1.85
2pkuB1 GLU 121 HG2    0.00  -0.00   0.04  -0.04   2.34     2.34
2pkuB1 GLU 121 HG3    0.00  -0.01   0.03  -0.04   2.34     2.32
2pkuB1 SER 122 H      0.00   0.13   0.13  -0.55   8.46     8.17
2pkuB1 SER 122 HA     0.00   0.22   0.92  -0.75   4.49     4.88
2pkuB1 SER 122 HB2    0.00  -0.03  -0.09  -0.04   3.95     3.79
2pkuB1 SER 122 HB3    0.00   0.06  -0.00  -0.04   3.93     3.94
2pkuB1 VAL 123 H      0.00   0.21   0.10  -0.55   8.24     8.00
2pkuB1 VAL 123 HA     0.00   0.16   0.92  -0.75   4.13     4.46
2pkuB1 VAL 123 HB     0.00  -0.02   0.07  -0.04   2.12     2.13
2pkuB1 VAL 123 HG13   0.00   0.00  -0.14  -0.04   0.97     0.79
2pkuB1 VAL 123 HG23   0.00   0.03  -0.24  -0.04   0.95     0.71
2pkuB1 LYS 124 H      0.00   0.20   0.07  -0.55   8.42     8.14
2pkuB1 LYS 124 HA     0.00   0.07   0.70  -0.75   4.32     4.34
2pkuB1 LYS 124 HB2    0.00   0.01   0.07  -0.04   1.87     1.91
2pkuB1 LYS 124 HB3    0.00   0.03   0.11  -0.04   1.79     1.89
2pkuB1 LYS 124 HG2    0.00  -0.00   0.02  -0.04   1.46     1.44
2pkuB1 LYS 124 HG3    0.00   0.02  -0.01  -0.04   1.46     1.43
2pkuB1 LYS 124 HD2    0.00  -0.04  -0.29  -0.04   1.69     1.32
2pkuB1 LYS 124 HD3    0.00   0.01  -0.05  -0.04   1.68     1.60
2pkuB1 LYS 124 HE2    0.00   0.01  -0.05  -0.04   2.99     2.91
2pkuB1 LYS 124 HE3    0.00   0.00  -0.05  -0.04   2.99     2.91
2pkuB1 ILE 125 H      0.00   0.17   0.10  -0.55   8.25     7.97
2pkuB1 ILE 125 HA     0.00   0.23   0.63  -0.75   4.18     4.28
2pkuB1 ILE 125 HB     0.00   0.01   0.04  -0.04   1.89     1.89
2pkuB1 ILE 125 HG12   0.00   0.02  -0.05  -0.04   1.49     1.42
2pkuB1 ILE 125 HG13   0.00   0.06  -0.01  -0.04   1.21     1.22
2pkuB1 ILE 125 HG23   0.00   0.04  -0.21  -0.04   0.93     0.72
2pkuB1 ILE 125 HD13   0.00  -0.00   0.04  -0.04   0.88     0.88