============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 4 1.000 5.600 30.837 36.672 -99.200 -91.000 TRP 7 1.040 12.977 36.128 39.675 -99.200 -91.000 TRP6 7 1.020 12.766 38.402 39.065 -99.200 -91.000 HIS 43 0.900 24.001 35.977 35.251 -99.200 -91.000 TYR 44 0.840 16.563 39.863 34.489 -99.200 -91.000 TYR 86 0.840 21.888 35.088 17.668 -99.200 -91.000 TYR 88 0.840 24.164 25.263 22.779 -99.200 -91.000 TRP 96 1.040 18.018 23.593 28.658 -99.200 -91.000 TRP6 96 1.020 17.317 25.801 28.179 -99.200 -91.000 TRP 100 1.040 16.971 37.803 30.439 -99.200 -91.000 TRP6 100 1.020 15.819 36.016 31.487 -99.200 -91.000 HIS 106 0.900 21.639 58.027 33.136 -99.200 -91.000 PHE 115 1.000 25.573 33.571 29.949 -99.200 -91.000 HIS 117 0.900 26.701 28.804 31.781 -99.200 -91.000 HIS 127 0.900 29.092 19.918 26.880 -99.200 -91.000 TYR 132 0.840 23.641 31.959 20.802 -99.200 -91.000 PHE 150 1.000 10.241 32.313 32.253 -99.200 -91.000 PHE 151 1.000 3.848 36.005 28.570 -99.200 -91.000 HIS 155 0.900 6.804 23.524 19.954 -99.200 -91.000 HIS 168 0.900 19.851 26.582 42.707 -99.200 -91.000 TRP 180 1.040 28.803 50.186 28.963 -99.200 -91.000 TRP6 180 1.020 27.555 48.713 30.324 -99.200 -91.000 TRP 183 1.040 27.204 44.389 26.447 -99.200 -91.000 TRP6 183 1.020 25.826 43.521 28.147 -99.200 -91.000 TYR 199 0.840 38.739 36.118 29.909 -99.200 -91.000 TYR 201 0.840 39.544 24.855 31.774 -99.200 -91.000 TRP 213 1.040 32.859 46.808 33.841 -99.200 -91.000 TRP6 213 1.020 30.636 46.628 34.621 -99.200 -91.000 TYR 218 0.840 29.549 39.315 43.884 -99.200 -91.000 HIS 228 0.900 24.761 25.589 37.815 -99.200 -91.000 HIS 239 0.900 30.430 37.846 22.917 -99.200 -91.000 HIS 242 0.900 20.129 36.776 12.132 -99.200 -91.000 PHE 243 1.000 25.775 41.951 11.508 -99.200 -91.000 HIS 255 0.900 35.057 44.558 15.676 -99.200 -91.000 HIS 259 0.900 39.750 49.665 19.363 -99.200 -91.000 PHE 265 1.000 29.866 49.481 12.560 -99.200 -91.000 HIS 268 0.900 15.152 50.588 17.519 -99.200 -91.000 TRP 274 1.040 32.207 56.713 18.134 -99.200 -91.000 TRP6 274 1.020 31.257 54.741 19.022 -99.200 -91.000 TYR 282 0.840 27.374 54.826 11.147 -99.200 -91.000 TYR 291 0.840 34.927 45.065 -4.279 -99.200 -91.000 TRP 298 1.040 34.720 40.509 -1.481 -99.200 -91.000 TRP6 298 1.020 34.953 42.778 -0.840 -99.200 -91.000 PHE 343 1.000 30.759 32.523 4.466 -99.200 -91.000 TYR 387 0.840 44.781 35.008 18.920 -99.200 -91.000 PHE 393 1.000 50.210 43.601 26.717 -99.200 -91.000 PHE 402 1.000 49.044 54.737 15.758 -99.200 -91.000 TRP 410 1.040 54.762 55.453 21.845 -99.200 -91.000 TRP6 410 1.020 53.643 53.972 23.313 -99.200 -91.000 HIS 419 0.900 60.717 45.697 25.434 -99.200 -91.000 TYR 427 0.840 52.031 39.137 24.256 -99.200 -91.000 PHE 429 1.000 61.108 44.820 18.339 -99.200 -91.000 TYR 432 0.840 61.401 48.981 15.015 -99.200 -91.000 HIS 433 0.900 53.154 46.317 9.297 -99.200 -91.000 PHE 436 1.000 47.141 52.165 5.108 -99.200 -91.000 PHE 445 1.000 44.485 52.223 20.046 -99.200 -91.000 TRP 459 1.040 56.430 33.558 -1.638 -99.200 -91.000 TRP6 459 1.020 57.902 32.559 -0.076 -99.200 -91.000 PHE 462 1.000 51.527 42.626 10.398 -99.200 -91.000 TYR 463 0.840 55.376 39.987 3.261 -99.200 -91.000 TYR 472 0.840 61.221 56.723 8.236 -99.200 -91.000 TYR 474 0.840 57.655 48.520 2.676 -99.200 -91.000 TYR 495 0.840 56.904 44.215 21.818 -99.200 -91.000 PHE 504 1.000 58.479 34.503 15.114 -99.200 -91.000 TYR 505 0.840 60.848 26.890 11.645 -99.200 -91.000 HIS 526 0.900 53.097 24.727 7.350 -99.200 -91.000 TRP 551 1.040 47.489 36.750 6.376 -99.200 -91.000 TRP6 551 1.020 47.897 38.981 7.073 -99.200 -91.000 TYR 593 0.840 63.715 35.391 14.316 -99.200 -91.000