============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 19 1.040 60.804 -1.794 33.284 -99.200 -91.000 TRP6 19 1.020 59.111 -0.436 34.228 -99.200 -91.000 TRP 22 1.040 62.001 8.692 27.482 -99.200 -91.000 TRP6 22 1.020 62.014 9.920 25.450 -99.200 -91.000 TRP 33 1.040 66.444 6.894 34.476 -99.200 -91.000 TRP6 33 1.020 64.889 7.217 36.233 -99.200 -91.000 TYR 38 0.840 54.862 -1.861 31.511 -99.200 -91.000 TYR 46 0.840 56.849 11.814 34.831 -99.200 -91.000 PHE 50 1.000 65.820 15.680 34.365 -99.200 -91.000 TYR 66 0.840 54.584 9.318 21.088 -99.200 -91.000 PHE 78 1.000 73.483 15.209 20.767 -99.200 -91.000 TYR 79 0.840 66.358 16.381 25.900 -99.200 -91.000 TYR 80 0.840 71.721 10.035 23.459 -99.200 -91.000 TYR 85 0.840 67.124 -3.844 21.811 -99.200 -91.000 TRP 86 1.040 72.089 3.140 25.496 -99.200 -91.000 TRP6 86 1.020 72.136 5.270 26.521 -99.200 -91.000 TYR 105 0.840 80.531 26.518 -0.237 -99.200 -91.000 TYR 122 0.840 75.776 22.992 10.359 -99.200 -91.000 PHE 123 1.000 70.944 27.700 15.315 -99.200 -91.000 TRP 131 1.040 84.536 11.979 3.512 -99.200 -91.000 TRP6 131 1.020 85.010 13.614 1.843 -99.200 -91.000 HIS 141 0.900 91.829 12.394 10.699 -99.200 -91.000 PHE 143 1.000 89.306 18.259 11.193 -99.200 -91.000 TYR 152 0.840 76.048 25.223 15.572 -99.200 -91.000 TRP 165 1.040 89.881 12.445 -6.209 -99.200 -91.000 TRP6 165 1.020 90.903 14.530 -6.645 -99.200 -91.000 HIS 176 0.900 70.700 21.410 8.904 -99.200 -91.000