============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 10 1.040 77.019 66.088 -15.136 -99.200 -91.000 TRP6 10 1.020 76.111 68.039 -14.117 -99.200 -91.000 PHE 15 1.000 67.437 60.187 -5.544 -99.200 -91.000 TYR 27 0.840 44.621 57.425 -2.709 -99.200 -91.000 TRP 43 1.040 82.497 57.174 -6.639 -99.200 -91.000 TRP6 43 1.020 80.864 55.927 -5.451 -99.200 -91.000 TRP 46 1.040 86.652 62.654 -14.038 -99.200 -91.000 TRP6 46 1.020 86.370 61.182 -15.894 -99.200 -91.000 TRP 64 1.040 76.430 52.558 0.104 -99.200 -91.000 TRP6 64 1.020 78.573 52.809 -0.931 -99.200 -91.000 PHE 77 1.000 72.364 56.904 -0.244 -99.200 -91.000 TYR 85 0.840 68.746 64.889 3.761 -99.200 -91.000 HIS 114 0.900 59.456 67.678 -0.915 -99.200 -91.000 TYR 129 0.840 42.999 92.335 8.600 -99.200 -91.000 TYR 140 0.840 34.790 74.221 3.586 -99.200 -91.000 PHE 141 1.000 42.533 75.606 -3.638 -99.200 -91.000 TRP 144 1.040 35.168 72.591 -8.183 -99.200 -91.000 TRP6 144 1.020 34.782 71.498 -6.093 -99.200 -91.000 TYR 147 0.840 41.022 71.244 -13.726 -99.200 -91.000 PHE 151 1.000 41.832 81.813 -5.427 -99.200 -91.000 HIS 163 0.900 40.925 76.250 11.976 -99.200 -91.000 TYR 166 0.840 42.154 69.751 -1.728 -99.200 -91.000 PHE 168 1.000 33.350 69.648 -0.432 -99.200 -91.000 PHE 188 1.000 29.086 56.346 -10.578 -99.200 -91.000 PHE 201 1.000 30.245 52.312 1.927 -99.200 -91.000 HIS 206 0.900 35.334 63.618 -7.616 -99.200 -91.000 PHE 209 1.000 46.824 67.301 -14.752 -99.200 -91.000 TRP 222 1.040 62.137 66.341 -15.733 -99.200 -91.000 TRP6 222 1.020 62.328 64.028 -15.152 -99.200 -91.000 TYR 226 0.840 55.322 64.305 -2.678 -99.200 -91.000 PHE 230 1.000 46.225 66.156 -1.828 -99.200 -91.000 HIS 240 0.900 51.531 81.423 5.705 -99.200 -91.000 TRP 252 1.040 24.123 69.356 -3.378 -99.200 -91.000 TRP6 252 1.020 22.481 69.587 -1.653 -99.200 -91.000 PHE 258 1.000 30.235 61.510 5.247 -99.200 -91.000 PHE 259 1.000 22.489 60.430 3.656 -99.200 -91.000 PHE 260 1.000 24.548 53.339 1.370 -99.200 -91.000 PHE 270 1.000 34.957 58.167 6.501 -99.200 -91.000 PHE 277 1.000 43.576 61.754 2.307 -99.200 -91.000 TRP 281 1.040 47.777 62.010 0.710 -99.200 -91.000 TRP6 281 1.020 49.432 62.292 -0.999 -99.200 -91.000 PHE 283 1.000 48.882 68.191 2.171 -99.200 -91.000 PHE 284 1.000 44.942 67.229 3.375 -99.200 -91.000 TRP 291 1.040 25.727 62.491 6.474 -99.200 -91.000 TRP6 291 1.020 25.593 60.920 8.260 -99.200 -91.000 PHE 293 1.000 22.223 69.293 4.450 -99.200 -91.000 TYR 312 0.840 27.456 64.556 12.899 -99.200 -91.000 TYR 334 0.840 47.231 64.476 13.399 -99.200 -91.000 TYR 352 0.840 24.974 68.959 15.154 -99.200 -91.000 HIS 361 0.900 37.666 74.846 15.857 -99.200 -91.000 PHE 363 1.000 35.045 74.768 10.338 -99.200 -91.000 TYR 367 0.840 27.653 78.761 3.833 -99.200 -91.000 PHE 369 1.000 20.472 80.989 6.633 -99.200 -91.000 TYR 370 0.840 14.655 82.586 2.412 -99.200 -91.000 PHE 373 1.000 17.608 77.013 -2.553 -99.200 -91.000 HIS 380 0.900 17.927 90.015 3.391 -99.200 -91.000 TRP 389 1.040 10.465 91.041 4.126 -99.200 -91.000 TRP6 389 1.020 12.533 91.995 3.744 -99.200 -91.000 TYR 395 0.840 15.080 77.140 6.612 -99.200 -91.000 TYR 421 0.840 27.707 81.197 -1.870 -99.200 -91.000 TRP 425 1.040 15.280 83.893 -6.467 -99.200 -91.000 TRP6 425 1.020 16.174 84.899 -4.520 -99.200 -91.000 TYR 431 0.840 9.119 94.496 -6.649 -99.200 -91.000 PHE 437 1.000 15.563 90.018 -0.623 -99.200 -91.000 TRP 449 1.040 32.729 80.629 -11.540 -99.200 -91.000 TRP6 449 1.020 34.383 80.992 -13.203 -99.200 -91.000 TYR 456 0.840 32.105 90.875 -2.291 -99.200 -91.000 PHE 463 1.000 26.267 91.389 -11.612 -99.200 -91.000 TRP 468 1.040 23.114 95.716 -11.605 -99.200 -91.000 TRP6 468 1.020 22.082 93.692 -10.934 -99.200 -91.000 TYR 470 0.840 25.147 97.506 -1.673 -99.200 -91.000 TYR 472 0.840 23.981 96.030 5.969 -99.200 -91.000 TYR 480 0.840 17.679 94.335 -0.615 -99.200 -91.000 PHE 482 1.000 14.570 94.508 -7.954 -99.200 -91.000 PHE 492 1.000 25.704 91.546 -2.162 -99.200 -91.000 TYR 504 0.840 25.219 86.107 16.730 -99.200 -91.000 PHE 514 1.000 31.957 77.881 7.802 -99.200 -91.000 TRP 516 1.040 31.300 77.243 -1.010 -99.200 -91.000 TRP6 516 1.020 32.387 75.103 -1.016 -99.200 -91.000