=============================================================================
          SHIFTS, version 4.1   [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
   shifts will be computed for atoms matching ::H*
found 1 rings
        ring        int.           center             anis.    iso.
       PHE  1     1.000    80.127  27.630 -29.626  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
3ktiJ1 PHE   2 HA     0.00  -0.07   0.13  -0.75   4.62     3.92
3ktiJ1 PHE   2 HB2    0.00   0.07   0.12  -0.04   3.15     3.30
3ktiJ1 PHE   2 HB3    0.00  -0.01   0.09  -0.04   3.06     3.10
3ktiJ1 PHE   2 HD2    0.00   0.03   0.01  -0.04   7.28     7.29
3ktiJ1 PHE   2 HE2    0.00  -0.02   0.01  -0.04   7.38     7.33
3ktiJ1 PHE   2 HZ     0.00  -0.03   0.01  -0.04   7.32     7.26
3ktiJ1 SER   3 H      0.02   0.16   0.02  -0.55   8.46     8.11
3ktiJ1 SER   3 HA     0.06   0.14   0.13  -0.75   4.49     4.07
3ktiJ1 SER   3 HB2    0.01  -0.03  -0.01  -0.04   3.95     3.87
3ktiJ1 SER   3 HB3    0.02  -0.04  -0.05  -0.04   3.93     3.82
3ktiJ1 PRO   4 HA     0.03   0.09   0.23  -0.51   4.44     4.27
3ktiJ1 PRO   4 HB2    0.02   0.03   0.10  -0.04   2.28     2.39
3ktiJ1 PRO   4 HB3    0.02   0.02   0.09  -0.04   2.02     2.11
3ktiJ1 PRO   4 HG2    0.02   0.01   0.08  -0.04   2.03     2.09
3ktiJ1 PRO   4 HG3    0.01   0.01   0.05  -0.04   2.03     2.07
3ktiJ1 PRO   4 HD2    0.03   0.06   0.15  -0.04   3.68     3.88
3ktiJ1 PRO   4 HD3    0.02   0.12   0.37  -0.04   3.65     4.12
3ktiJ1 ALA   6 HA     0.04  -0.08   0.04  -0.75   4.34     3.59
3ktiJ1 ALA   6 HB3    0.06   0.01   0.08  -0.04   1.41     1.51