============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 14 1.040 41.148 -5.538 28.293 -99.200 -91.000 TRP6 14 1.020 41.167 -4.751 26.065 -99.200 -91.000 TRP 17 1.040 52.191 -3.332 26.725 -99.200 -91.000 TRP6 17 1.020 53.165 -2.506 24.742 -99.200 -91.000 TYR 20 0.840 44.483 -9.506 22.411 -99.200 -91.000 TYR 35 0.840 34.453 -11.250 31.246 -99.200 -91.000 HIS 38 0.900 30.599 -11.841 32.744 -99.200 -91.000 TYR 42 0.840 30.497 -6.334 41.012 -99.200 -91.000 TRP 44 1.040 36.058 -3.713 37.345 -99.200 -91.000 TRP6 44 1.020 38.423 -3.655 37.229 -99.200 -91.000 TYR 46 0.840 37.803 5.455 31.840 -99.200 -91.000 TRP 53 1.040 46.233 4.223 18.596 -99.200 -91.000 TRP6 53 1.020 45.804 5.988 17.072 -99.200 -91.000 TYR 54 0.840 50.613 5.017 15.941 -99.200 -91.000 PHE 62 1.000 64.387 1.054 9.787 -99.200 -91.000 TYR 69 0.840 44.558 18.610 7.061 -99.200 -91.000 PHE 79 1.000 41.870 -0.873 15.902 -99.200 -91.000 PHE 88 1.000 40.844 3.795 17.307 -99.200 -91.000 HIS 96 0.900 31.128 6.467 23.743 -99.200 -91.000 PHE 102 1.000 38.269 3.785 21.818 -99.200 -91.000 HIS 105 0.900 47.900 3.776 27.080 -99.200 -91.000 TYR 115 0.840 60.227 11.331 3.507 -99.200 -91.000 HIS 132 0.900 63.244 20.710 20.253 -99.200 -91.000 TRP 139 1.040 60.161 4.076 25.713 -99.200 -91.000 TRP6 139 1.020 58.006 3.763 24.856 -99.200 -91.000 TYR 143 0.840 61.921 13.641 14.083 -99.200 -91.000 TYR 155 0.840 50.548 17.305 15.270 -99.200 -91.000 TYR 156 0.840 51.300 17.986 21.468 -99.200 -91.000 PHE 160 1.000 44.900 15.475 23.324 -99.200 -91.000 TYR 163 0.840 43.793 11.640 19.478 -99.200 -91.000 TRP 166 1.040 38.676 9.419 15.238 -99.200 -91.000 TRP6 166 1.020 40.975 8.952 15.513 -99.200 -91.000 PHE 170 1.000 42.754 6.805 30.239 -99.200 -91.000 TYR 182 0.840 66.024 11.979 24.161 -99.200 -91.000 HIS 185 0.900 60.277 15.199 26.481 -99.200 -91.000 TRP 214 1.040 62.305 -11.058 31.539 -99.200 -91.000 TRP6 214 1.020 60.653 -9.841 32.743 -99.200 -91.000 PHE 220 1.000 53.729 -5.271 38.186 -99.200 -91.000 TRP 221 1.040 55.589 -7.158 31.196 -99.200 -91.000 TRP6 221 1.020 53.804 -8.110 29.975 -99.200 -91.000 TRP 224 1.040 58.237 -12.165 45.040 -99.200 -91.000 TRP6 224 1.020 56.315 -11.207 46.028 -99.200 -91.000 TYR 228 0.840 61.207 -7.671 47.906 -99.200 -91.000 PHE 230 1.000 54.060 -4.715 48.284 -99.200 -91.000 TRP 236 1.040 54.702 8.462 43.177 -99.200 -91.000 TRP6 236 1.020 52.600 8.913 44.118 -99.200 -91.000 HIS 239 0.900 61.138 11.777 46.809 -99.200 -91.000 HIS 244 0.900 51.574 12.673 39.560 -99.200 -91.000 TRP 245 1.040 44.343 8.894 39.608 -99.200 -91.000 TRP6 245 1.020 43.194 9.449 41.602 -99.200 -91.000 HIS 254 0.900 45.000 -16.278 26.857 -99.200 -91.000 TRP 268 1.040 45.984 -18.131 34.505 -99.200 -91.000 TRP6 268 1.020 43.948 -17.665 33.425 -99.200 -91.000 PHE 271 1.000 52.488 -11.175 39.685 -99.200 -91.000 TRP 281 1.040 48.330 -2.148 40.856 -99.200 -91.000 TRP6 281 1.020 50.434 -3.046 41.454 -99.200 -91.000 HIS 285 0.900 42.876 6.187 46.869 -99.200 -91.000 PHE 289 1.000 41.890 -8.814 33.819 -99.200 -91.000 TRP 299 1.040 42.190 -16.403 41.356 -99.200 -91.000 TRP6 299 1.020 42.173 -16.320 43.694 -99.200 -91.000 PHE 321 1.000 56.054 2.411 54.648 -99.200 -91.000 TYR 323 0.840 54.176 -2.947 60.362 -99.200 -91.000 TRP 331 1.040 51.631 0.415 52.047 -99.200 -91.000 TRP6 331 1.020 51.682 2.390 50.756 -99.200 -91.000 TYR 341 0.840 38.445 0.101 54.342 -99.200 -91.000 PHE 345 1.000 50.519 -5.286 51.313 -99.200 -91.000 HIS 348 0.900 62.255 -12.901 54.387 -99.200 -91.000 PHE 356 1.000 46.062 -2.846 63.199 -99.200 -91.000 PHE 368 1.000 33.315 -7.357 60.343 -99.200 -91.000 TRP 371 1.040 41.262 -9.570 49.140 -99.200 -91.000 TRP6 371 1.020 40.551 -9.355 46.905 -99.200 -91.000 PHE 375 1.000 33.961 -10.878 64.519 -99.200 -91.000 PHE 385 1.000 44.875 -9.573 63.279 -99.200 -91.000 HIS 392 0.900 56.687 -14.591 47.426 -99.200 -91.000