============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 15 1.000 23.831 80.578 25.488 -99.200 -91.000 PHE 25 1.000 35.568 70.661 20.976 -99.200 -91.000 PHE 32 1.000 36.629 59.840 29.076 -99.200 -91.000 TYR 48 0.840 30.666 66.856 43.964 -99.200 -91.000 TYR 53 0.840 28.287 50.761 32.157 -99.200 -91.000 TRP 54 1.040 34.147 53.080 38.347 -99.200 -91.000 TRP6 54 1.020 34.742 55.285 38.941 -99.200 -91.000 TYR 68 0.840 38.523 53.703 47.634 -99.200 -91.000 HIS 76 0.900 40.854 67.866 55.765 -99.200 -91.000 TRP 85 1.040 18.376 51.495 43.028 -99.200 -91.000 TRP6 85 1.020 19.388 51.218 45.157 -99.200 -91.000 HIS 86 0.900 16.237 50.311 39.245 -99.200 -91.000 TRP 99 1.040 35.187 46.068 42.172 -99.200 -91.000 TRP6 99 1.020 35.136 48.062 40.894 -99.200 -91.000 TYR 100 0.840 30.491 50.577 42.361 -99.200 -91.000 TYR 107 0.840 41.652 50.339 47.471 -99.200 -91.000 PHE 115 1.000 32.283 53.986 43.416 -99.200 -91.000 PHE 116 1.000 26.995 58.912 47.982 -99.200 -91.000 PHE 126 1.000 8.224 50.972 32.521 -99.200 -91.000 HIS 130 0.900 21.448 57.118 29.342 -99.200 -91.000 PHE 134 1.000 33.679 61.407 34.146 -99.200 -91.000 PHE 136 1.000 38.058 64.644 37.161 -99.200 -91.000 TYR 142 0.840 28.492 66.640 28.947 -99.200 -91.000 TYR 151 0.840 31.722 53.771 27.062 -99.200 -91.000 HIS 153 0.900 42.231 52.035 22.378 -99.200 -91.000 PHE 155 1.000 42.962 44.776 28.884 -99.200 -91.000 TYR 158 0.840 38.489 52.899 18.931 -99.200 -91.000 TYR 160 0.840 35.535 57.978 17.677 -99.200 -91.000 TYR 163 0.840 36.358 60.664 24.532 -99.200 -91.000 HIS 168 0.900 33.916 80.131 33.769 -99.200 -91.000 PHE 177 1.000 21.186 68.822 38.154 -99.200 -91.000 TYR 181 0.840 17.284 71.185 41.755 -99.200 -91.000 PHE 185 1.000 22.820 62.006 50.618 -99.200 -91.000 TYR 189 0.840 18.243 54.692 50.150 -99.200 -91.000 TYR 209 0.840 15.780 61.530 43.040 -99.200 -91.000 TYR 219 0.840 23.108 71.228 35.201 -99.200 -91.000 PHE 237 1.000 17.559 66.968 35.079 -99.200 -91.000 PHE 254 1.000 17.400 67.816 15.368 -99.200 -91.000 TYR 267 0.840 22.700 52.584 20.398 -99.200 -91.000 PHE 268 1.000 18.267 56.956 11.107 -99.200 -91.000 PHE 270 1.000 17.798 60.917 14.513 -99.200 -91.000 HIS 276 0.900 6.438 67.269 11.534 -99.200 -91.000 PHE 300 1.000 22.890 45.186 22.716 -99.200 -91.000 TYR 301 0.840 27.937 41.992 13.231 -99.200 -91.000 PHE 308 1.000 20.486 35.980 15.746 -99.200 -91.000 TYR 315 0.840 21.954 41.814 10.987 -99.200 -91.000 TYR 317 0.840 18.927 50.147 17.124 -99.200 -91.000 PHE 324 1.000 16.563 59.683 7.422 -99.200 -91.000 PHE 328 1.000 13.352 62.425 4.481 -99.200 -91.000 TRP 342 1.040 33.505 55.636 13.465 -99.200 -91.000 TRP6 342 1.020 34.027 53.752 14.824 -99.200 -91.000 TYR 349 0.840 29.145 56.325 15.760 -99.200 -91.000 HIS 350 0.900 27.707 55.598 23.949 -99.200 -91.000 TRP 355 1.040 29.170 69.687 15.878 -99.200 -91.000 TRP6 355 1.020 28.924 67.326 16.032 -99.200 -91.000 TYR 360 0.840 22.564 78.144 18.803 -99.200 -91.000 TRP 373 1.040 11.900 64.068 22.726 -99.200 -91.000 TRP6 373 1.020 14.168 64.431 22.194 -99.200 -91.000 TYR 384 0.840 25.158 82.466 20.767 -99.200 -91.000 HIS 404 0.900 39.040 54.837 11.744 -99.200 -91.000 HIS 410 0.900 19.962 53.900 -4.365 -99.200 -91.000 TYR 411 0.840 16.528 52.468 -1.587 -99.200 -91.000 TYR 420 0.840 19.015 42.514 7.487 -99.200 -91.000 PHE 431 1.000 11.414 40.099 18.024 -99.200 -91.000