============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 7 1.000 12.176 3.091 21.663 -99.200 -91.000 PHE 21 1.000 16.230 -16.776 25.622 -99.200 -91.000 HIS 24 0.900 11.727 -9.051 33.581 -99.200 -91.000 PHE 32 1.000 10.512 -3.226 12.828 -99.200 -91.000 TYR 40 0.840 18.263 3.202 9.600 -99.200 -91.000 PHE 52 1.000 33.528 -13.223 -6.436 -99.200 -91.000 TRP 56 1.040 19.687 -2.853 -8.841 -99.200 -91.000 TRP6 56 1.020 17.888 -3.606 -10.187 -99.200 -91.000 HIS 62 0.900 13.298 -5.946 -1.658 -99.200 -91.000 TRP 73 1.040 13.785 -27.034 -2.291 -99.200 -91.000 TRP6 73 1.020 15.318 -28.656 -1.489 -99.200 -91.000 TYR 79 0.840 4.410 -24.780 1.832 -99.200 -91.000 TRP 97 1.040 25.354 -24.668 -16.729 -99.200 -91.000 TRP6 97 1.020 25.245 -25.297 -14.457 -99.200 -91.000 HIS 98 0.900 25.618 -26.444 -24.767 -99.200 -91.000 TRP 128 1.040 28.987 -43.290 -2.131 -99.200 -91.000 TRP6 128 1.020 29.760 -42.004 -0.299 -99.200 -91.000 TRP 130 1.040 38.816 -43.455 -6.605 -99.200 -91.000 TRP6 130 1.020 39.066 -43.913 -4.301 -99.200 -91.000 TRP 155 1.040 35.946 -26.976 -4.679 -99.200 -91.000 TRP6 155 1.020 34.885 -29.069 -5.097 -99.200 -91.000 HIS 156 0.900 41.845 -25.008 0.596 -99.200 -91.000 PHE 158 1.000 34.826 -33.449 -1.058 -99.200 -91.000 TYR 161 0.840 34.040 -29.605 7.028 -99.200 -91.000 TRP 162 1.040 32.072 -35.910 2.884 -99.200 -91.000 TRP6 162 1.020 31.380 -33.642 2.988 -99.200 -91.000 PHE 177 1.000 44.717 -18.064 -13.306 -99.200 -91.000 PHE 198 1.000 33.999 -21.504 -17.428 -99.200 -91.000 TYR 202 0.840 42.364 -17.306 -3.944 -99.200 -91.000 TYR 206 0.840 35.306 -17.892 -17.704 -99.200 -91.000 PHE 208 1.000 39.942 -20.412 -20.968 -99.200 -91.000 HIS 213 0.900 37.296 -34.170 -22.025 -99.200 -91.000 PHE 219 1.000 46.990 -40.276 -15.966 -99.200 -91.000 HIS 230 0.900 31.397 -30.422 -9.359 -99.200 -91.000 PHE 238 1.000 23.297 -19.610 -13.309 -99.200 -91.000 PHE 242 1.000 22.992 -16.732 -19.945 -99.200 -91.000 TRP 249 1.040 31.322 -23.592 -20.002 -99.200 -91.000 TRP6 249 1.020 30.064 -24.045 -18.058 -99.200 -91.000 PHE 251 1.000 26.425 -31.399 -17.267 -99.200 -91.000 HIS 264 0.900 24.220 -17.151 -3.300 -99.200 -91.000 PHE 266 1.000 28.907 -12.235 -12.132 -99.200 -91.000 TRP 275 1.040 20.515 -23.021 -9.528 -99.200 -91.000 TRP6 275 1.020 18.405 -24.023 -9.197 -99.200 -91.000 TRP 278 1.040 25.580 -35.327 -10.011 -99.200 -91.000 TRP6 278 1.020 24.432 -34.139 -8.330 -99.200 -91.000 PHE 290 1.000 19.707 -40.771 2.798 -99.200 -91.000 TYR 294 0.840 4.851 -36.353 -2.723 -99.200 -91.000 PHE 302 1.000 23.896 -35.967 -2.851 -99.200 -91.000 PHE 306 1.000 13.907 -32.968 5.866 -99.200 -91.000 TYR 317 0.840 9.584 -20.317 -13.236 -99.200 -91.000 TYR 318 0.840 10.963 -11.224 -11.480 -99.200 -91.000 PHE 320 1.000 17.060 -19.587 -14.304 -99.200 -91.000 TYR 328 0.840 19.942 -14.724 -16.841 -99.200 -91.000 TYR 336 0.840 31.984 -10.615 -19.081 -99.200 -91.000 TYR 341 0.840 35.266 3.802 -18.570 -99.200 -91.000 TYR 352 0.840 48.053 0.832 -11.080 -99.200 -91.000 PHE 354 1.000 45.247 -3.516 -15.500 -99.200 -91.000 PHE 369 1.000 44.570 -2.641 -10.183 -99.200 -91.000 TYR 379 0.840 50.131 4.241 -5.481 -99.200 -91.000 TYR 382 0.840 48.232 -5.040 1.816 -99.200 -91.000 TRP 393 1.040 34.253 4.418 -4.085 -99.200 -91.000 TRP6 393 1.020 32.559 3.632 -5.534 -99.200 -91.000 PHE 398 1.000 42.666 -10.525 -3.082 -99.200 -91.000 PHE 418 1.000 30.954 -0.294 -9.971 -99.200 -91.000 PHE 422 1.000 25.829 3.870 -9.503 -99.200 -91.000 TYR 430 0.840 42.573 3.683 -8.723 -99.200 -91.000 TYR 436 0.840 45.086 12.783 1.959 -99.200 -91.000 HIS 440 0.900 48.542 14.723 2.452 -99.200 -91.000 PHE 452 1.000 34.835 -12.166 2.799 -99.200 -91.000 HIS 454 0.900 38.674 -16.937 1.086 -99.200 -91.000