============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 12 1.000 9.005 94.831 27.740 -99.200 -91.000 TRP 17 1.040 6.942 108.132 32.983 -99.200 -91.000 TRP6 17 1.020 4.757 108.948 33.086 -99.200 -91.000 TRP 37 1.040 5.250 101.171 36.524 -99.200 -91.000 TRP6 37 1.020 6.285 99.051 36.404 -99.200 -91.000 PHE 38 1.000 -3.169 99.540 36.844 -99.200 -91.000 PHE 45 1.000 0.029 91.356 43.045 -99.200 -91.000 HIS 56 0.900 8.316 65.642 49.845 -99.200 -91.000 TYR 63 0.840 22.668 77.340 45.491 -99.200 -91.000 PHE 66 1.000 30.259 63.750 48.414 -99.200 -91.000 TYR 75 0.840 32.096 48.450 46.520 -99.200 -91.000 PHE 81 1.000 29.993 58.931 44.780 -99.200 -91.000 PHE 91 1.000 18.806 74.297 45.952 -99.200 -91.000 PHE 92 1.000 22.293 68.052 50.204 -99.200 -91.000 PHE 94 1.000 17.812 69.766 54.229 -99.200 -91.000 PHE 113 1.000 19.022 64.905 53.904 -99.200 -91.000 TYR 117 0.840 25.036 65.225 45.887 -99.200 -91.000 TYR 118 0.840 24.284 72.449 40.868 -99.200 -91.000 TRP 124 1.040 23.297 61.145 41.801 -99.200 -91.000 TRP6 124 1.020 24.669 60.763 43.677 -99.200 -91.000 PHE 134 1.000 6.515 57.611 50.949 -99.200 -91.000 PHE 135 1.000 3.876 56.899 55.292 -99.200 -91.000 PHE 142 1.000 3.624 60.089 46.005 -99.200 -91.000 PHE 145 1.000 1.074 58.255 52.029 -99.200 -91.000 HIS 147 0.900 -5.987 61.971 45.350 -99.200 -91.000 HIS 160 0.900 -6.686 62.346 62.633 -99.200 -91.000 TRP 163 1.040 -5.192 56.365 61.527 -99.200 -91.000 TRP6 163 1.020 -3.203 55.156 61.939 -99.200 -91.000 PHE 165 1.000 -2.979 54.230 51.007 -99.200 -91.000 TRP 166 1.040 -0.676 55.074 56.488 -99.200 -91.000 TRP6 166 1.020 -0.503 56.799 58.072 -99.200 -91.000 TYR 174 0.840 11.147 49.810 59.088 -99.200 -91.000 TRP 178 1.040 11.728 57.132 60.166 -99.200 -91.000 TRP6 178 1.020 13.850 56.027 60.505 -99.200 -91.000 PHE 188 1.000 13.752 71.630 56.939 -99.200 -91.000 HIS 190 0.900 19.696 69.865 65.374 -99.200 -91.000 PHE 194 1.000 17.904 57.272 56.497 -99.200 -91.000 HIS 197 0.900 12.917 54.485 45.908 -99.200 -91.000 PHE 199 1.000 18.569 55.437 43.979 -99.200 -91.000 PHE 209 1.000 30.024 45.928 42.697 -99.200 -91.000 TRP 210 1.040 21.364 44.754 43.184 -99.200 -91.000 TRP6 210 1.020 20.406 45.825 41.362 -99.200 -91.000 PHE 213 1.000 23.460 56.323 46.779 -99.200 -91.000 HIS 214 0.900 22.010 53.894 55.124 -99.200 -91.000 PHE 215 1.000 23.367 61.685 51.665 -99.200 -91.000 HIS 216 0.900 24.345 57.468 59.841 -99.200 -91.000 HIS 223 0.900 12.686 63.660 70.610 -99.200 -91.000 HIS 235 0.900 3.208 82.782 69.916 -99.200 -91.000 PHE 245 1.000 18.849 83.696 55.356 -99.200 -91.000 TYR 253 0.840 29.159 77.756 56.598 -99.200 -91.000 TRP 256 1.040 22.795 65.698 57.034 -99.200 -91.000 TRP6 256 1.020 22.509 68.069 56.711 -99.200 -91.000 TYR 271 0.840 19.085 40.956 52.769 -99.200 -91.000 PHE 273 1.000 14.374 41.248 56.397 -99.200 -91.000 HIS 274 0.900 11.115 42.770 46.606 -99.200 -91.000 PHE 276 1.000 16.232 44.648 43.693 -99.200 -91.000 TRP 282 1.040 19.188 46.231 50.960 -99.200 -91.000 TRP6 282 1.020 21.021 46.897 49.633 -99.200 -91.000 TYR 283 0.840 16.892 43.832 59.767 -99.200 -91.000 TYR 287 0.840 24.015 43.039 52.122 -99.200 -91.000 TYR 303 0.840 11.727 79.790 49.376 -99.200 -91.000 PHE 304 1.000 8.864 81.953 41.878 -99.200 -91.000 PHE 312 1.000 16.155 69.089 44.404 -99.200 -91.000 TYR 323 0.840 17.519 55.204 36.234 -99.200 -91.000 PHE 334 1.000 4.901 59.741 33.654 -99.200 -91.000 TYR 336 0.840 10.072 62.696 42.034 -99.200 -91.000 HIS 340 0.900 11.176 67.958 37.898 -99.200 -91.000 TYR 342 0.840 0.568 71.599 35.807 -99.200 -91.000 TYR 348 0.840 12.544 70.535 34.348 -99.200 -91.000 PHE 360 1.000 23.580 73.035 28.588 -99.200 -91.000 HIS 361 0.900 27.259 70.919 23.338 -99.200 -91.000 TYR 368 0.840 4.273 77.766 26.598 -99.200 -91.000 TYR 372 0.840 21.330 74.728 24.530 -99.200 -91.000 TYR 373 0.840 18.481 75.155 20.768 -99.200 -91.000 TYR 379 0.840 19.316 65.834 10.943 -99.200 -91.000 TYR 387 0.840 22.903 67.303 18.927 -99.200 -91.000 PHE 398 1.000 18.678 43.744 36.611 -99.200 -91.000 HIS 402 0.900 22.588 37.881 37.035 -99.200 -91.000 PHE 407 1.000 13.001 34.951 34.515 -99.200 -91.000 TRP 410 1.040 -0.445 38.548 34.474 -99.200 -91.000 TRP6 410 1.020 -0.672 37.038 36.248 -99.200 -91.000 TRP 412 1.040 4.348 39.477 37.175 -99.200 -91.000 TRP6 412 1.020 4.395 37.114 37.316 -99.200 -91.000 TYR 414 0.840 6.060 44.606 45.870 -99.200 -91.000 TYR 421 0.840 2.066 42.689 54.040 -99.200 -91.000 TYR 422 0.840 1.961 42.352 59.669 -99.200 -91.000 TYR 428 0.840 12.101 52.411 64.004 -99.200 -91.000 TYR 429 0.840 6.880 48.571 70.004 -99.200 -91.000 HIS 441 0.900 3.383 52.074 73.369 -99.200 -91.000 HIS 450 0.900 -8.702 63.313 66.226 -99.200 -91.000 HIS 453 0.900 -16.312 54.726 58.993 -99.200 -91.000 HIS 463 0.900 -2.870 45.365 59.382 -99.200 -91.000 PHE 464 1.000 -0.386 50.152 65.191 -99.200 -91.000 TYR 471 0.840 3.773 49.515 67.036 -99.200 -91.000 HIS 482 0.900 -4.822 60.870 73.671 -99.200 -91.000