=============================================================================
          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
=============================================================================
1ptuB1 ASP 401 HA     0.00   0.01   0.12  -0.75   4.63     4.01
1ptuB1 ASP 401 HB2    0.00  -0.01   0.07  -0.04   2.71     2.73
1ptuB1 ASP 401 HB3    0.00  -0.07   0.10  -0.04   2.70     2.69
1ptuB1 ALA 402 H      0.00   0.08   0.06  -0.55   8.40     7.99
1ptuB1 ALA 402 HA     0.00   0.01   0.36  -0.75   4.34     3.96
1ptuB1 ALA 402 HB3    0.00  -0.03   0.04  -0.04   1.41     1.38
1ptuB1 ASP 403 H      0.00   0.06  -0.07  -0.55   8.40     7.85
1ptuB1 ASP 403 HA     0.00  -0.06   0.32  -0.75   4.63     4.14
1ptuB1 ASP 403 HB2    0.00   0.10   0.04  -0.04   2.71     2.81
1ptuB1 ASP 403 HB3    0.00   0.00  -0.26  -0.04   2.70     2.40
1ptuB1 GLU 404 H      0.00   0.21  -0.32  -0.55   8.60     7.94
1ptuB1 GLU 404 HA     0.00   0.22   1.09  -0.75   4.29     4.85
1ptuB1 GLU 404 HB2    0.00   0.12  -0.10  -0.04   2.09     2.07
1ptuB1 GLU 404 HB3    0.00  -0.06   0.01  -0.04   1.99     1.90
1ptuB1 GLU 404 HG2    0.00   0.08  -0.10  -0.04   2.34     2.29
1ptuB1 GLU 404 HG3    0.00  -0.01  -0.07  -0.04   2.34     2.22
1ptuB1 LEU 406 HA     0.00   0.00   0.07  -0.75   4.35     3.67
1ptuB1 LEU 406 HB2    0.00  -0.00   0.06  -0.04   1.64     1.65
1ptuB1 LEU 406 HB3    0.00  -0.00   0.02  -0.04   1.64     1.62
1ptuB1 LEU 406 HG     0.00  -0.00   0.02  -0.04   1.64     1.62
1ptuB1 LEU 406 HD13   0.00   0.00   0.03  -0.04   0.93     0.92
1ptuB1 LEU 406 HD23   0.00   0.00   0.03  -0.04   0.89     0.88