=============================================================================
          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.
       TYR  3     0.840    59.544  25.532 110.936  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1x27I1 ASP 761 HA     0.02  -0.02   0.04  -0.75   4.63     3.91
1x27I1 ASP 761 HB2    0.03   0.00   0.03  -0.04   2.71     2.73
1x27I1 ASP 761 HB3    0.03  -0.03   0.02  -0.04   2.70     2.68
1x27I1 ASP 763 HA     0.14  -0.08   0.24  -0.75   4.63     4.17
1x27I1 ASP 763 HB2    0.00  -0.03   0.01  -0.04   2.71     2.65
1x27I1 ASP 763 HB3    0.05   0.00   0.04  -0.04   2.70     2.75
1x27I1 TYR 764 H      0.24   0.08   0.12  -0.55   8.29     8.18
1x27I1 TYR 764 HA     0.00   0.23   1.00  -0.75   4.56     5.03
1x27I1 TYR 764 HB2    0.00  -0.01   0.05  -0.04   3.06     3.07
1x27I1 TYR 764 HB3    0.00  -0.03   0.08  -0.04   2.98     2.99
1x27I1 TYR 764 HD2    0.00  -0.07  -0.11  -0.04   7.15     6.93
1x27I1 TYR 764 HE2    0.00  -0.01  -0.03  -0.04   6.85     6.77
1x27I1 VAL 765 H      0.11   0.08   0.06  -0.55   8.24     7.94
1x27I1 VAL 765 HA     0.03   0.14   0.21  -0.75   4.13     3.76
1x27I1 VAL 765 HB     0.03   0.02   0.07  -0.04   2.12     2.20
1x27I1 VAL 765 HG13   0.01   0.01   0.04  -0.04   0.97     0.99
1x27I1 VAL 765 HG23   0.07   0.00   0.05  -0.04   0.95     1.03