============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 8 1.000 62.146 63.266 10.423 -99.200 -91.000 PHE 17 1.000 69.562 56.414 8.600 -99.200 -91.000 PHE 36 1.000 68.677 30.759 14.941 -99.200 -91.000 PHE 42 1.000 64.583 37.857 19.711 -99.200 -91.000 PHE 63 1.000 42.378 40.428 5.236 -99.200 -91.000 HIS 70 0.900 33.126 41.044 6.204 -99.200 -91.000 TYR 71 0.840 37.161 38.560 7.698 -99.200 -91.000 PHE 96 1.000 43.140 54.029 8.640 -99.200 -91.000 TYR 99 0.840 43.770 59.379 6.088 -99.200 -91.000 TYR 100 0.840 44.376 52.553 2.745 -99.200 -91.000 TYR 101 0.840 40.169 51.358 0.576 -99.200 -91.000 PHE 116 1.000 44.428 40.735 14.328 -99.200 -91.000 TRP 136 1.040 58.407 35.067 30.345 -99.200 -91.000 TRP6 136 1.020 59.208 36.761 31.778 -99.200 -91.000 TRP 141 1.040 47.953 35.728 33.137 -99.200 -91.000 TRP6 141 1.020 48.837 37.812 33.813 -99.200 -91.000 PHE 147 1.000 47.640 40.611 40.287 -99.200 -91.000 TYR 155 0.840 49.268 45.330 19.228 -99.200 -91.000 TYR 164 0.840 60.075 58.996 11.853 -99.200 -91.000 PHE 167 1.000 65.543 56.626 15.712 -99.200 -91.000 HIS 168 0.900 58.735 52.777 19.127 -99.200 -91.000 PHE 171 1.000 53.335 47.135 24.178 -99.200 -91.000 TRP 177 1.040 54.757 38.474 16.238 -99.200 -91.000 TRP6 177 1.020 53.267 38.369 14.402 -99.200 -91.000 TYR 178 0.840 56.168 45.429 14.347 -99.200 -91.000 HIS 179 0.900 54.273 38.072 7.067 -99.200 -91.000 PHE 187 1.000 60.426 47.699 11.548 -99.200 -91.000 TYR 188 0.840 64.976 54.541 9.229 -99.200 -91.000 PHE 200 1.000 64.780 56.096 23.593 -99.200 -91.000 TRP 203 1.040 65.875 62.269 20.823 -99.200 -91.000 TRP6 203 1.020 64.124 60.687 20.666 -99.200 -91.000 PHE 213 1.000 67.082 60.108 12.198 -99.200 -91.000 PHE 214 1.000 68.831 58.063 20.323 -99.200 -91.000 TYR 222 0.840 73.628 48.188 13.114 -99.200 -91.000 PHE 233 1.000 60.316 36.506 14.225 -99.200 -91.000 TRP 238 1.040 68.143 45.270 19.747 -99.200 -91.000 TRP6 238 1.020 69.741 45.802 18.087 -99.200 -91.000 HIS 240 0.900 61.541 49.552 17.460 -99.200 -91.000 PHE 251 1.000 47.482 40.922 9.512 -99.200 -91.000 PHE 255 1.000 58.246 37.529 21.449 -99.200 -91.000 HIS 257 0.900 62.676 36.839 25.063 -99.200 -91.000 TYR 268 0.840 58.388 47.206 34.066 -99.200 -91.000 PHE 280 1.000 51.655 51.469 33.709 -99.200 -91.000 PHE 282 1.000 53.121 42.359 29.286 -99.200 -91.000 PHE 285 1.000 58.193 43.562 33.109 -99.200 -91.000 TRP 290 1.040 56.400 39.566 42.091 -99.200 -91.000 TRP6 290 1.020 58.109 39.211 43.696 -99.200 -91.000 TYR 291 0.840 51.374 34.329 38.818 -99.200 -91.000 HIS 295 0.900 58.402 27.477 34.323 -99.200 -91.000 PHE 300 1.000 67.836 28.102 38.029 -99.200 -91.000 HIS 309 0.900 75.789 20.357 35.406 -99.200 -91.000 TYR 313 0.840 68.562 30.561 28.275 -99.200 -91.000 HIS 316 0.900 75.037 34.836 33.630 -99.200 -91.000 PHE 325 1.000 61.238 37.728 41.504 -99.200 -91.000 TRP 328 1.040 60.410 45.182 41.351 -99.200 -91.000 TRP6 328 1.020 59.851 43.418 39.888 -99.200 -91.000 HIS 337 0.900 57.977 48.143 42.853 -99.200 -91.000