=============================================================================
          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
=============================================================================
1sqzB1 ILE   2 HA     0.00  -0.10   0.22  -0.75   4.18     3.55
1sqzB1 ILE   2 HB     0.00  -0.04   0.04  -0.04   1.89     1.86
1sqzB1 ILE   2 HG12   0.00  -0.00   0.00  -0.04   1.49     1.45
1sqzB1 ILE   2 HG13   0.00  -0.01   0.04  -0.04   1.21     1.20
1sqzB1 ILE   2 HG23   0.00  -0.01  -0.25  -0.04   0.93     0.63
1sqzB1 ILE   2 HD13   0.00  -0.01   0.02  -0.04   0.88     0.85
1sqzB1 ALA   3 H      0.00   0.08   0.10  -0.55   8.40     8.04
1sqzB1 ALA   3 HA     0.00   0.10   0.86  -0.75   4.34     4.54
1sqzB1 ALA   3 HB3    0.00  -0.00   0.08  -0.04   1.41     1.45
1sqzB1 ARG   4 H      0.00   0.07   0.09  -0.55   8.46     8.07
1sqzB1 ARG   4 HA     0.00   0.14   0.26  -0.75   4.34     3.98
1sqzB1 ARG   4 HB2    0.00  -0.03   0.08  -0.04   1.90     1.91
1sqzB1 ARG   4 HB3    0.00  -0.05   0.12  -0.04   1.80     1.83
1sqzB1 ARG   4 HG2    0.00   0.05  -0.03  -0.04   1.67     1.65
1sqzB1 ARG   4 HG3    0.00   0.01   0.05  -0.04   1.67     1.68
1sqzB1 ARG   4 HD2    0.00   0.02   0.04  -0.04   3.22     3.24
1sqzB1 ARG   4 HD3    0.00   0.02   0.01  -0.04   3.22     3.21
1sqzB1 SER   5 H      0.00   0.46   0.05  -0.55   8.46     8.42
1sqzB1 SER   5 HA     0.00   0.11   0.21  -0.75   4.49     4.06
1sqzB1 SER   5 HB2    0.00   0.16   0.09  -0.04   3.95     4.16
1sqzB1 SER   5 HB3    0.00   0.00  -0.10  -0.04   3.93     3.79