============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 3 1.040 -4.294 31.359 39.320 -99.200 -91.000 TRP6 3 1.020 -2.723 29.679 38.732 -99.200 -91.000 HIS 20 0.900 19.278 54.404 42.268 -99.200 -91.000 TYR 25 0.840 9.233 44.718 38.213 -99.200 -91.000 TYR 30 0.840 0.270 43.938 41.501 -99.200 -91.000 HIS 31 0.900 6.298 43.173 39.701 -99.200 -91.000 PHE 34 1.000 3.642 40.737 49.906 -99.200 -91.000 PHE 47 1.000 20.052 31.081 47.970 -99.200 -91.000 PHE 49 1.000 14.909 27.387 43.334 -99.200 -91.000 TYR 53 0.840 0.337 23.940 39.588 -99.200 -91.000 TYR 58 0.840 2.544 22.017 35.229 -99.200 -91.000 TYR 63 0.840 -1.317 20.831 34.349 -99.200 -91.000 PHE 68 1.000 -14.144 18.736 35.097 -99.200 -91.000 TYR 80 0.840 -17.981 7.165 39.136 -99.200 -91.000 PHE 87 1.000 -20.401 16.211 35.463 -99.200 -91.000 TYR 89 0.840 -11.368 23.780 36.138 -99.200 -91.000 PHE 93 1.000 -17.694 24.958 43.279 -99.200 -91.000 PHE 100 1.000 -16.218 15.463 49.029 -99.200 -91.000 TYR 104 0.840 -22.883 14.093 57.719 -99.200 -91.000 TYR 113 0.840 -8.144 28.824 66.257 -99.200 -91.000 HIS 121 0.900 -24.837 17.562 49.422 -99.200 -91.000 PHE 123 1.000 -22.027 22.728 40.604 -99.200 -91.000 PHE 125 1.000 -21.479 27.964 47.227 -99.200 -91.000 TYR 135 0.840 -20.606 19.849 58.623 -99.200 -91.000 PHE 139 1.000 -14.434 21.443 66.024 -99.200 -91.000 PHE 148 1.000 -14.059 16.348 58.612 -99.200 -91.000 TYR 149 0.840 -7.233 14.447 50.006 -99.200 -91.000 PHE 155 1.000 0.336 18.969 40.196 -99.200 -91.000 TYR 161 0.840 -16.652 22.647 37.988 -99.200 -91.000 PHE 169 1.000 -25.465 12.602 36.705 -99.200 -91.000 PHE 170 1.000 -23.365 10.083 40.774 -99.200 -91.000 TYR 176 0.840 -27.413 7.586 39.941 -99.200 -91.000 PHE 183 1.000 -25.734 11.135 45.562 -99.200 -91.000 PHE 189 1.000 -25.080 4.167 50.202 -99.200 -91.000 TYR 192 0.840 -22.592 12.339 49.475 -99.200 -91.000 PHE 196 1.000 -11.577 12.193 48.663 -99.200 -91.000 TRP 205 1.040 -5.222 4.953 35.282 -99.200 -91.000 TRP6 205 1.020 -5.755 5.971 33.206 -99.200 -91.000 HIS 207 0.900 -1.722 14.609 37.609 -99.200 -91.000 TYR 208 0.840 2.542 5.332 38.120 -99.200 -91.000 TYR 223 0.840 -1.860 21.989 28.151 -99.200 -91.000 PHE 244 1.000 18.306 21.795 48.328 -99.200 -91.000 TYR 251 0.840 17.027 12.702 34.663 -99.200 -91.000 TYR 253 0.840 6.133 16.061 34.041 -99.200 -91.000 TYR 260 0.840 8.295 25.370 27.954 -99.200 -91.000 PHE 262 1.000 17.069 26.401 33.761 -99.200 -91.000 PHE 264 1.000 13.906 31.403 28.265 -99.200 -91.000 HIS 266 0.900 18.609 34.303 27.373 -99.200 -91.000 HIS 274 0.900 20.482 26.210 26.623 -99.200 -91.000 TRP 277 1.040 17.387 20.178 33.031 -99.200 -91.000 TRP6 277 1.020 17.369 19.201 35.200 -99.200 -91.000 TYR 280 0.840 21.512 27.676 34.728 -99.200 -91.000 PHE 281 1.000 18.649 23.187 39.626 -99.200 -91.000 PHE 293 1.000 14.089 14.868 50.570 -99.200 -91.000 PHE 294 1.000 11.231 18.155 53.650 -99.200 -91.000 TYR 315 0.840 26.023 7.211 44.612 -99.200 -91.000 HIS 321 0.900 29.747 18.204 36.474 -99.200 -91.000 TYR 325 0.840 22.907 12.072 44.869 -99.200 -91.000 TYR 346 0.840 12.268 22.459 49.251 -99.200 -91.000 HIS 350 0.900 1.498 19.657 49.533 -99.200 -91.000 PHE 352 1.000 1.091 17.640 55.882 -99.200 -91.000 TRP 364 1.040 15.797 21.780 55.852 -99.200 -91.000 TRP6 364 1.020 15.694 20.936 53.625 -99.200 -91.000 PHE 367 1.000 9.943 32.887 48.207 -99.200 -91.000 HIS 378 0.900 -3.223 42.970 39.291 -99.200 -91.000 TRP 380 1.040 -5.643 43.451 49.936 -99.200 -91.000 TRP6 380 1.020 -7.016 42.588 51.661 -99.200 -91.000 PHE 387 1.000 -10.171 43.445 54.995 -99.200 -91.000 PHE 396 1.000 -22.244 51.998 64.050 -99.200 -91.000 HIS 410 0.900 -22.892 36.451 48.278 -99.200 -91.000 TYR 416 0.840 -10.726 37.873 46.757 -99.200 -91.000 PHE 423 1.000 -3.823 34.324 50.422 -99.200 -91.000 PHE 432 1.000 -2.752 28.189 51.219 -99.200 -91.000 TYR 439 0.840 3.292 25.317 60.404 -99.200 -91.000 TYR 443 0.840 2.911 35.703 52.104 -99.200 -91.000 PHE 447 1.000 11.353 30.702 40.826 -99.200 -91.000 TYR 452 0.840 12.259 41.266 40.232 -99.200 -91.000 TYR 453 0.840 13.038 41.811 47.906 -99.200 -91.000 PHE 455 1.000 24.362 38.354 44.827 -99.200 -91.000 TYR 457 0.840 15.602 43.318 51.680 -99.200 -91.000 PHE 459 1.000 13.654 38.988 51.826 -99.200 -91.000 HIS 463 0.900 11.291 40.362 67.647 -99.200 -91.000 HIS 468 0.900 1.681 38.642 79.421 -99.200 -91.000