=============================================================================
          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  3     1.000   -19.595  56.714   0.925  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
3k16B1 PRO   2 HA    -0.16  -0.07   0.19  -0.51   4.44     3.89
3k16B1 PRO   2 HB2   -0.33  -0.01  -0.10  -0.04   2.28     1.80
3k16B1 PRO   2 HB3   -0.19  -0.01   0.06  -0.04   2.02     1.84
3k16B1 PRO   2 HG2    0.02  -0.01   0.01  -0.04   2.03     2.01
3k16B1 PRO   2 HG3   -0.04  -0.01   0.04  -0.04   2.03     1.98
3k16B1 PRO   2 HD2   -0.01  -0.01   0.04  -0.04   3.68     3.66
3k16B1 PRO   2 HD3   -0.02  -0.01   0.04  -0.04   3.65     3.62
3k16B1 THR   3 H     -0.37   0.16   0.13  -0.55   8.28     7.65
3k16B1 THR   3 HA    -0.39   0.24   0.83  -0.75   4.39     4.31
3k16B1 THR   3 HB    -0.13  -0.06   0.03  -0.04   4.32     4.12
3k16B1 THR   3 HG23  -0.09   0.02  -0.05  -0.04   1.22     1.06
3k16B1 PHE   4 H     -0.06   0.11   0.05  -0.55   8.34     7.88
3k16B1 PHE   4 HA     0.00   0.24   0.74  -0.75   4.62     4.85
3k16B1 PHE   4 HB2    0.00   0.01  -0.01  -0.04   3.15     3.12
3k16B1 PHE   4 HB3    0.00   0.03   0.02  -0.04   3.06     3.06
3k16B1 PHE   4 HD2    0.00   0.00  -0.07  -0.04   7.28     7.17
3k16B1 PHE   4 HE2    0.00   0.01  -0.09  -0.04   7.38     7.26
3k16B1 PHE   4 HZ     0.00  -0.00  -0.09  -0.04   7.32     7.18