============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 4 1.000 -15.567 23.857 19.143 -99.200 -91.000 PHE 8 1.000 -11.511 25.768 18.096 -99.200 -91.000 TRP 10 1.040 -13.829 26.281 13.586 -99.200 -91.000 TRP6 10 1.020 -14.312 24.204 14.613 -99.200 -91.000 TYR 17 0.840 7.026 11.334 -1.132 -99.200 -91.000 TRP 33 1.040 8.497 8.787 3.629 -99.200 -91.000 TRP6 33 1.020 7.145 6.858 3.410 -99.200 -91.000 HIS 34 0.900 12.429 10.004 -5.752 -99.200 -91.000 PHE 36 1.000 10.018 2.655 3.008 -99.200 -91.000 HIS 38 0.900 10.491 6.195 -7.458 -99.200 -91.000 HIS 55 0.900 -0.882 21.973 -2.825 -99.200 -91.000 TYR 56 0.840 6.818 22.066 -7.440 -99.200 -91.000 TRP 59 1.040 0.965 26.799 -6.458 -99.200 -91.000 TRP6 59 1.020 0.494 29.043 -5.862 -99.200 -91.000 TYR 74 0.840 -2.671 24.199 3.423 -99.200 -91.000 PHE 76 1.000 2.178 25.717 4.297 -99.200 -91.000 TRP 80 1.040 16.232 19.509 5.740 -99.200 -91.000 TRP6 80 1.020 16.470 18.328 7.783 -99.200 -91.000 PHE 98 1.000 5.338 24.368 -3.888 -99.200 -91.000 TYR 99 0.840 7.293 24.478 0.495 -99.200 -91.000 PHE 114 1.000 -1.435 27.052 13.558 -99.200 -91.000 TYR 118 0.840 11.469 15.014 9.356 -99.200 -91.000 HIS 119 0.900 3.264 15.419 8.228 -99.200 -91.000 TRP 120 1.040 6.407 11.768 9.322 -99.200 -91.000 TRP6 120 1.020 4.690 10.181 9.038 -99.200 -91.000 PHE 124 1.000 19.374 8.269 -0.558 -99.200 -91.000 TRP 132 1.040 15.071 11.931 11.712 -99.200 -91.000 TRP6 132 1.020 15.199 14.096 12.664 -99.200 -91.000 TRP 140 1.040 23.664 17.384 9.946 -99.200 -91.000 TRP6 140 1.020 23.356 15.044 9.801 -99.200 -91.000 PHE 141 1.000 14.257 20.073 12.829 -99.200 -91.000 TYR 144 0.840 14.202 22.171 6.993 -99.200 -91.000 PHE 149 1.000 12.552 28.692 12.975 -99.200 -91.000 PHE 152 1.000 9.576 30.205 3.674 -99.200 -91.000 TRP 159 1.040 7.257 29.388 12.374 -99.200 -91.000 TRP6 159 1.020 8.340 28.838 10.336 -99.200 -91.000 TRP 166 1.040 5.926 5.825 19.306 -99.200 -91.000 TRP6 166 1.020 4.755 4.511 17.717 -99.200 -91.000 HIS 173 0.900 14.725 5.842 11.996 -99.200 -91.000 TYR 175 0.840 6.489 -0.812 15.083 -99.200 -91.000 HIS 178 0.900 5.199 5.302 8.077 -99.200 -91.000 TYR 186 0.840 20.537 -2.080 21.552 -99.200 -91.000 PHE 189 1.000 13.176 3.111 22.568 -99.200 -91.000 HIS 193 0.900 18.801 11.662 24.027 -99.200 -91.000 HIS 199 0.900 10.738 20.521 20.214 -99.200 -91.000 PHE 206 1.000 9.584 30.623 16.403 -99.200 -91.000 PHE 219 1.000 4.577 15.640 21.317 -99.200 -91.000 TYR 223 0.840 -9.996 6.436 25.779 -99.200 -91.000 PHE 224 1.000 -2.641 3.223 23.278 -99.200 -91.000 PHE 235 1.000 5.440 0.110 27.069 -99.200 -91.000 HIS 237 0.900 -1.000 8.768 28.353 -99.200 -91.000 PHE 239 1.000 7.185 2.741 22.712 -99.200 -91.000 TYR 242 0.840 0.062 13.574 26.442 -99.200 -91.000 PHE 245 1.000 8.711 11.890 21.220 -99.200 -91.000 TYR 250 0.840 5.580 21.085 29.204 -99.200 -91.000 TYR 254 0.840 13.774 9.750 26.762 -99.200 -91.000 PHE 261 1.000 10.259 -1.787 25.120 -99.200 -91.000 TYR 265 0.840 16.125 -1.745 23.797 -99.200 -91.000 TYR 270 0.840 18.480 9.014 29.634 -99.200 -91.000 PHE 283 1.000 1.879 25.167 18.431 -99.200 -91.000 TYR 288 0.840 -8.397 9.933 19.423 -99.200 -91.000 TYR 289 0.840 -5.610 10.453 12.356 -99.200 -91.000 HIS 292 0.900 -5.223 1.404 18.838 -99.200 -91.000 PHE 296 1.000 2.055 -9.307 31.028 -99.200 -91.000 PHE 304 1.000 -2.369 -2.091 19.814 -99.200 -91.000 TRP 316 1.040 -6.097 3.022 11.923 -99.200 -91.000 TRP6 316 1.020 -5.313 5.130 11.165 -99.200 -91.000 TYR 324 0.840 -13.647 14.609 28.250 -99.200 -91.000 TRP 325 1.040 -8.378 9.315 28.832 -99.200 -91.000 TRP6 325 1.020 -6.117 9.001 28.156 -99.200 -91.000 TYR 334 0.840 3.712 15.598 30.664 -99.200 -91.000 TYR 340 0.840 -3.282 25.834 18.037 -99.200 -91.000 PHE 348 1.000 -15.384 6.316 7.352 -99.200 -91.000 HIS 359 0.900 -24.468 12.139 -1.920 -99.200 -91.000 TYR 366 0.840 -13.176 9.810 12.862 -99.200 -91.000 HIS 370 0.900 -13.545 11.357 16.483 -99.200 -91.000 TRP 375 1.040 -18.734 23.060 22.800 -99.200 -91.000 TRP6 375 1.020 -20.250 22.365 24.490 -99.200 -91.000 TYR 387 0.840 -11.247 19.077 14.700 -99.200 -91.000 PHE 388 1.000 -4.703 23.467 12.128 -99.200 -91.000 TRP 390 1.040 -4.462 13.396 7.143 -99.200 -91.000 TRP6 390 1.020 -2.499 14.641 6.736 -99.200 -91.000 PHE 396 1.000 2.966 7.783 -0.984 -99.200 -91.000 TRP 398 1.040 2.452 9.081 5.349 -99.200 -91.000 TRP6 398 1.020 4.198 10.423 4.429 -99.200 -91.000 TYR 402 0.840 -1.048 8.212 -4.766 -99.200 -91.000 PHE 406 1.000 -6.728 8.828 6.688 -99.200 -91.000 TYR 410 0.840 -12.937 10.765 -5.355 -99.200 -91.000 TYR 413 0.840 -5.145 10.200 -6.216 -99.200 -91.000 TYR 425 0.840 -19.962 21.009 -1.009 -99.200 -91.000 TRP 426 1.040 -21.261 18.368 9.140 -99.200 -91.000 TRP6 426 1.020 -19.309 18.190 10.480 -99.200 -91.000 TYR 427 0.840 -13.677 21.633 9.160 -99.200 -91.000