============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 2 0.900 25.342 36.343 75.024 -99.200 -91.000 PHE 4 1.000 17.448 26.737 71.837 -99.200 -91.000 TRP 12 1.040 11.410 29.563 82.197 -99.200 -91.000 TRP6 12 1.020 11.212 30.148 79.882 -99.200 -91.000 TRP 16 1.040 14.656 39.104 78.701 -99.200 -91.000 TRP6 16 1.020 12.759 37.755 78.196 -99.200 -91.000 TYR 19 0.840 14.139 34.179 73.904 -99.200 -91.000 HIS 25 0.900 25.840 37.572 66.085 -99.200 -91.000 HIS 29 0.900 21.138 27.364 66.932 -99.200 -91.000 HIS 30 0.900 20.735 21.137 62.276 -99.200 -91.000 TYR 39 0.840 14.273 11.945 69.425 -99.200 -91.000 TYR 41 0.840 15.421 21.273 69.069 -99.200 -91.000 TYR 42 0.840 16.996 23.030 61.092 -99.200 -91.000 HIS 47 0.900 6.891 40.229 64.124 -99.200 -91.000 TRP 51 1.040 2.829 37.787 60.971 -99.200 -91.000 TRP6 51 1.020 1.539 38.436 62.858 -99.200 -91.000 HIS 57 0.900 -3.276 26.177 57.893 -99.200 -91.000 PHE 60 1.000 7.188 26.412 58.988 -99.200 -91.000 TYR 70 0.840 12.145 15.155 65.996 -99.200 -91.000 HIS 79 0.900 -3.277 8.317 65.764 -99.200 -91.000 HIS 92 0.900 -7.809 24.436 64.532 -99.200 -91.000 PHE 95 1.000 -13.392 20.551 69.429 -99.200 -91.000 PHE 103 1.000 -13.359 30.417 73.912 -99.200 -91.000 PHE 118 1.000 -9.739 35.663 93.650 -99.200 -91.000 PHE 139 1.000 -0.647 39.144 89.826 -99.200 -91.000 HIS 149 0.900 -17.960 33.489 82.255 -99.200 -91.000 TYR 150 0.840 -14.253 32.820 78.298 -99.200 -91.000 TRP 158 1.040 -16.814 28.917 89.043 -99.200 -91.000 TRP6 158 1.020 -16.765 31.266 88.751 -99.200 -91.000 PHE 161 1.000 -12.476 24.193 86.635 -99.200 -91.000 TRP 164 1.040 -11.205 18.536 91.108 -99.200 -91.000 TRP6 164 1.020 -13.364 18.770 90.152 -99.200 -91.000 TYR 185 0.840 -18.134 19.543 87.727 -99.200 -91.000 PHE 186 1.000 -15.384 20.303 83.177 -99.200 -91.000 HIS 204 0.900 -22.711 27.837 71.464 -99.200 -91.000 PHE 222 1.000 -12.851 23.953 74.627 -99.200 -91.000 PHE 224 1.000 -8.171 17.089 81.667 -99.200 -91.000 HIS 246 0.900 9.972 47.696 92.345 -99.200 -91.000 TYR 304 0.840 4.275 31.376 69.267 -99.200 -91.000 TYR 314 0.840 7.240 44.277 68.096 -99.200 -91.000 PHE 333 1.000 -3.022 36.812 73.690 -99.200 -91.000 HIS 335 0.900 -0.537 35.775 61.722 -99.200 -91.000 HIS 338 0.900 -3.864 25.358 65.698 -99.200 -91.000 HIS 339 0.900 -5.414 35.465 67.842 -99.200 -91.000 PHE 364 1.000 4.157 47.325 92.005 -99.200 -91.000 TRP 373 1.040 11.502 33.664 87.042 -99.200 -91.000 TRP6 373 1.020 9.831 34.747 85.787 -99.200 -91.000 TYR 378 0.840 8.376 23.387 75.050 -99.200 -91.000 PHE 387 1.000 2.179 43.430 95.987 -99.200 -91.000