============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. HIS 3 0.900 -1.724 -5.476 30.060 -99.200 -91.000 HIS 21 0.900 22.213 -11.025 50.400 -99.200 -91.000 PHE 31 1.000 9.786 -6.646 64.390 -99.200 -91.000 TYR 36 0.840 7.461 -2.062 69.559 -99.200 -91.000 TYR 53 0.840 -1.243 -4.760 85.429 -99.200 -91.000 HIS 56 0.900 5.002 2.404 83.091 -99.200 -91.000 HIS 62 0.900 19.257 -9.905 69.018 -99.200 -91.000 PHE 89 1.000 9.706 -6.215 71.625 -99.200 -91.000 TYR 95 0.840 5.513 -5.025 91.619 -99.200 -91.000 TYR 97 0.840 2.546 -6.286 96.315 -99.200 -91.000 TRP 101 1.040 -2.683 -0.785 104.909 -99.200 -91.000 TRP6 101 1.020 -1.477 -0.947 106.950 -99.200 -91.000 TRP 102 1.040 -0.726 -6.513 104.830 -99.200 -91.000 TRP6 102 1.020 -2.936 -5.869 104.270 -99.200 -91.000 PHE 111 1.000 9.486 -5.165 80.904 -99.200 -91.000 TYR 140 0.840 -1.761 -14.725 56.484 -99.200 -91.000 PHE 143 1.000 3.782 -12.916 68.290 -99.200 -91.000 HIS 144 0.900 8.445 -20.319 65.989 -99.200 -91.000 HIS 149 0.900 13.144 -14.709 80.284 -99.200 -91.000 TRP 158 1.040 2.144 -9.770 91.987 -99.200 -91.000 TRP6 158 1.020 2.293 -8.171 90.238 -99.200 -91.000 PHE 163 1.000 4.478 -11.542 79.344 -99.200 -91.000 PHE 166 1.000 -5.864 -8.010 81.572 -99.200 -91.000 PHE 169 1.000 -4.479 -14.194 71.426 -99.200 -91.000 PHE 193 1.000 14.256 6.487 46.278 -99.200 -91.000 TYR 223 0.840 5.535 -11.303 33.494 -99.200 -91.000 HIS 227 0.900 1.178 -3.280 31.890 -99.200 -91.000 HIS 228 0.900 4.953 2.796 34.613 -99.200 -91.000 HIS 231 0.900 0.822 10.483 26.953 -99.200 -91.000 PHE 232 1.000 10.007 12.025 27.518 -99.200 -91.000 TYR 234 0.840 9.270 23.154 26.379 -99.200 -91.000 PHE 246 1.000 4.141 -4.831 26.785 -99.200 -91.000 TYR 258 0.840 13.248 -9.259 30.132 -99.200 -91.000 PHE 259 1.000 13.518 -0.527 32.755 -99.200 -91.000 TRP 260 1.040 7.461 -2.792 24.227 -99.200 -91.000 TRP6 260 1.020 5.730 -1.188 24.136 -99.200 -91.000 PHE 261 1.000 12.086 2.977 27.554 -99.200 -91.000 PHE 266 1.000 13.037 5.821 21.559 -99.200 -91.000 HIS 267 0.900 5.863 12.448 17.311 -99.200 -91.000 PHE 274 1.000 11.910 21.882 16.314 -99.200 -91.000 PHE 288 1.000 36.138 23.966 11.353 -99.200 -91.000 TRP 295 1.040 35.388 13.414 14.787 -99.200 -91.000 TRP6 295 1.020 34.681 11.208 15.282 -99.200 -91.000 PHE 297 1.000 39.685 14.217 8.347 -99.200 -91.000 PHE 304 1.000 40.690 19.998 6.636 -99.200 -91.000 PHE 311 1.000 43.537 36.035 9.355 -99.200 -91.000 HIS 320 0.900 19.043 26.429 12.884 -99.200 -91.000 PHE 344 1.000 30.115 24.185 6.903 -99.200 -91.000 PHE 346 1.000 35.043 27.274 7.127 -99.200 -91.000 HIS 353 0.900 38.741 38.557 -1.725 -99.200 -91.000 TYR 357 0.840 29.405 27.218 -0.310 -99.200 -91.000 PHE 359 1.000 26.683 22.726 2.289 -99.200 -91.000 TYR 371 0.840 25.163 1.797 30.491 -99.200 -91.000 PHE 377 1.000 31.011 2.984 24.387 -99.200 -91.000 PHE 383 1.000 26.352 8.456 5.352 -99.200 -91.000 PHE 404 1.000 37.569 20.357 2.633 -99.200 -91.000 PHE 425 1.000 19.778 11.393 24.950 -99.200 -91.000 PHE 437 1.000 20.589 0.674 41.239 -99.200 -91.000 PHE 450 1.000 9.034 -4.085 20.393 -99.200 -91.000 PHE 457 1.000 18.409 -5.315 39.793 -99.200 -91.000 PHE 459 1.000 19.384 -2.863 45.935 -99.200 -91.000 HIS 462 0.900 27.055 1.428 48.940 -99.200 -91.000 PHE 467 1.000 14.862 4.736 50.638 -99.200 -91.000