============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 3 1.000 77.825 46.520 0.717 -99.200 -91.000 PHE 7 1.000 71.578 44.565 0.453 -99.200 -91.000 TYR 18 0.840 62.311 47.392 -1.259 -99.200 -91.000 HIS 19 0.900 63.179 50.129 -5.441 -99.200 -91.000 TYR 21 0.840 52.753 47.253 -6.432 -99.200 -91.000 TYR 27 0.840 50.047 46.050 13.930 -99.200 -91.000 PHE 29 1.000 54.020 40.434 14.412 -99.200 -91.000 HIS 30 0.900 57.970 39.642 20.593 -99.200 -91.000 HIS 32 0.900 62.336 41.355 23.465 -99.200 -91.000 PHE 44 1.000 69.186 56.698 21.828 -99.200 -91.000 TRP 51 1.040 74.841 51.058 15.019 -99.200 -91.000 TRP6 51 1.020 76.900 51.480 13.972 -99.200 -91.000 HIS 56 0.900 72.321 42.087 24.197 -99.200 -91.000 TYR 57 0.840 71.718 39.540 16.409 -99.200 -91.000 TRP 59 1.040 77.658 44.234 23.281 -99.200 -91.000 TRP6 59 1.020 76.352 44.084 25.243 -99.200 -91.000 TYR 80 0.840 86.173 58.154 18.889 -99.200 -91.000 TYR 83 0.840 82.013 54.894 16.000 -99.200 -91.000 TRP 85 1.040 80.331 48.109 15.239 -99.200 -91.000 TRP6 85 1.020 80.087 45.819 14.741 -99.200 -91.000 TYR 98 0.840 80.551 44.854 5.193 -99.200 -91.000 HIS 99 0.900 74.151 41.801 3.679 -99.200 -91.000 TRP 100 1.040 71.049 43.110 10.295 -99.200 -91.000 TRP6 100 1.020 71.798 41.581 11.916 -99.200 -91.000 HIS 102 0.900 78.389 48.899 5.480 -99.200 -91.000 PHE 109 1.000 72.154 57.543 12.397 -99.200 -91.000 PHE 116 1.000 81.369 51.852 11.269 -99.200 -91.000 TRP 125 1.040 82.178 60.099 17.414 -99.200 -91.000 TRP6 125 1.020 81.406 58.488 18.960 -99.200 -91.000 PHE 137 1.000 68.502 61.691 12.245 -99.200 -91.000 TYR 160 0.840 58.313 54.707 32.340 -99.200 -91.000 HIS 161 0.900 53.803 49.698 27.830 -99.200 -91.000 TRP 178 1.040 50.282 37.405 30.140 -99.200 -91.000 TRP6 178 1.020 49.792 38.245 32.292 -99.200 -91.000 PHE 184 1.000 55.958 29.545 30.709 -99.200 -91.000 PHE 191 1.000 57.051 29.253 40.934 -99.200 -91.000 TYR 194 0.840 57.267 36.504 38.312 -99.200 -91.000 PHE 209 1.000 47.214 26.064 38.661 -99.200 -91.000 HIS 222 0.900 47.884 47.466 35.203 -99.200 -91.000 PHE 223 1.000 50.766 43.055 30.999 -99.200 -91.000 HIS 233 0.900 52.862 32.527 26.369 -99.200 -91.000 PHE 240 1.000 50.098 17.436 27.252 -99.200 -91.000 PHE 270 1.000 52.897 25.627 38.680 -99.200 -91.000 TRP 277 1.040 43.308 29.807 34.196 -99.200 -91.000 TRP6 277 1.020 44.265 31.958 34.441 -99.200 -91.000 TYR 282 0.840 47.561 34.040 26.797 -99.200 -91.000 TRP 287 1.040 44.562 39.837 24.991 -99.200 -91.000 TRP6 287 1.020 45.844 39.824 26.958 -99.200 -91.000 HIS 291 0.900 58.919 34.509 20.148 -99.200 -91.000 PHE 302 1.000 73.633 34.232 35.104 -99.200 -91.000 PHE 311 1.000 78.472 35.771 27.156 -99.200 -91.000 TRP 321 1.040 53.442 13.142 22.605 -99.200 -91.000 TRP6 321 1.020 53.665 13.651 24.902 -99.200 -91.000 TYR 341 0.840 57.385 34.049 16.467 -99.200 -91.000 PHE 357 1.000 46.290 21.599 16.952 -99.200 -91.000 PHE 368 1.000 57.579 28.258 10.375 -99.200 -91.000 TRP 372 1.040 63.086 34.251 18.128 -99.200 -91.000 TRP6 372 1.020 62.976 32.427 19.626 -99.200 -91.000 TRP 373 1.040 68.519 35.467 19.259 -99.200 -91.000 TRP6 373 1.020 68.079 34.489 21.363 -99.200 -91.000 PHE 374 1.000 71.354 32.971 18.101 -99.200 -91.000 PHE 395 1.000 55.250 35.205 7.480 -99.200 -91.000 PHE 404 1.000 64.006 53.601 20.630 -99.200 -91.000 TYR 407 0.840 61.419 50.540 14.311 -99.200 -91.000 HIS 410 0.900 59.411 45.365 10.245 -99.200 -91.000 TYR 412 0.840 69.158 41.486 5.448 -99.200 -91.000 PHE 413 1.000 59.504 39.650 5.719 -99.200 -91.000 TRP 424 1.040 59.325 31.132 -5.748 -99.200 -91.000 TRP6 424 1.020 57.950 31.307 -3.832 -99.200 -91.000 PHE 444 1.000 50.372 48.431 8.356 -99.200 -91.000 TYR 450 0.840 47.216 36.431 13.705 -99.200 -91.000 PHE 451 1.000 49.800 40.599 16.481 -99.200 -91.000