============================================================================= 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. TYR 1 0.840 56.653 46.428 24.867 -99.200 -91.000 HIS 17 0.900 60.118 54.456 12.800 -99.200 -91.000 PHE 23 1.000 53.451 44.317 13.179 -99.200 -91.000 HIS 25 0.900 52.982 46.348 24.085 -99.200 -91.000 PHE 31 1.000 47.934 49.085 14.018 -99.200 -91.000 TRP 35 1.040 37.360 55.744 17.419 -99.200 -91.000 TRP6 35 1.020 35.304 54.741 16.808 -99.200 -91.000 PHE 37 1.000 38.646 55.398 5.652 -99.200 -91.000 HIS 40 0.900 32.617 59.145 1.875 -99.200 -91.000 TYR 50 0.840 30.874 42.288 -0.393 -99.200 -91.000 PHE 73 1.000 28.806 41.661 10.981 -99.200 -91.000 HIS 79 0.900 32.309 23.785 10.493 -99.200 -91.000 HIS 86 0.900 38.534 33.831 -0.311 -99.200 -91.000 PHE 95 1.000 28.830 39.041 3.032 -99.200 -91.000 TYR 99 0.840 36.923 23.306 5.279 -99.200 -91.000 HIS 100 0.900 33.307 22.322 6.587 -99.200 -91.000 TRP 102 1.040 28.189 25.963 9.098 -99.200 -91.000 TRP6 102 1.020 28.754 26.567 11.315 -99.200 -91.000 TYR 104 0.840 28.496 32.815 8.923 -99.200 -91.000 PHE 115 1.000 23.999 16.827 4.759 -99.200 -91.000 TYR 120 0.840 25.757 21.023 12.790 -99.200 -91.000 PHE 140 1.000 35.227 64.739 10.763 -99.200 -91.000 HIS 141 0.900 31.149 66.167 9.065 -99.200 -91.000 PHE 143 1.000 36.125 60.866 4.226 -99.200 -91.000 TYR 145 0.840 38.012 57.237 10.560 -99.200 -91.000 PHE 148 1.000 39.330 44.742 15.619 -99.200 -91.000 TYR 158 0.840 41.015 58.259 17.883 -99.200 -91.000 TRP 164 1.040 38.136 75.395 14.264 -99.200 -91.000 TRP6 164 1.020 39.947 76.469 13.167 -99.200 -91.000 TYR 165 0.840 43.591 73.281 13.130 -99.200 -91.000 PHE 170 1.000 38.105 65.327 5.472 -99.200 -91.000 TYR 172 0.840 31.267 74.113 8.496 -99.200 -91.000 TRP 191 1.040 52.493 50.651 12.216 -99.200 -91.000 TRP6 191 1.020 51.554 52.483 13.410 -99.200 -91.000 PHE 194 1.000 54.837 53.707 4.422 -99.200 -91.000 PHE 198 1.000 51.328 61.182 3.158 -99.200 -91.000 TYR 203 0.840 63.841 70.255 7.452 -99.200 -91.000 HIS 204 0.900 58.366 64.830 2.367 -99.200 -91.000 TRP 207 1.040 67.612 67.662 0.087 -99.200 -91.000 TRP6 207 1.020 68.862 69.672 0.143 -99.200 -91.000 HIS 209 0.900 58.513 64.048 -2.766 -99.200 -91.000 PHE 220 1.000 53.335 71.815 -1.084 -99.200 -91.000 TYR 242 0.840 41.512 61.120 22.941 -99.200 -91.000 PHE 249 1.000 53.615 73.457 3.510 -99.200 -91.000 TRP 250 1.040 48.444 80.080 6.011 -99.200 -91.000 TRP6 250 1.020 46.299 79.689 6.936 -99.200 -91.000 TYR 252 0.840 51.651 76.699 -1.566 -99.200 -91.000 TYR 253 0.840 41.034 73.366 -3.961 -99.200 -91.000 PHE 257 1.000 46.155 66.661 -7.668 -99.200 -91.000 PHE 268 1.000 34.902 73.019 -7.402 -99.200 -91.000 TYR 288 0.840 36.974 74.854 -0.224 -99.200 -91.000 PHE 291 1.000 49.556 69.542 0.823 -99.200 -91.000 PHE 297 1.000 47.912 57.246 17.587 -99.200 -91.000 PHE 302 1.000 44.242 64.830 6.896 -99.200 -91.000 PHE 309 1.000 40.648 59.559 4.298 -99.200 -91.000 TRP 312 1.040 50.101 55.637 6.492 -99.200 -91.000 TRP6 312 1.020 50.726 56.170 4.271 -99.200 -91.000 TRP 323 1.040 44.762 49.198 1.510 -99.200 -91.000 TRP6 323 1.020 42.470 48.644 1.770 -99.200 -91.000 TYR 325 0.840 40.287 54.210 -0.474 -99.200 -91.000 PHE 327 1.000 39.810 64.387 0.125 -99.200 -91.000 PHE 353 1.000 55.594 63.230 -10.943 -99.200 -91.000 TRP 354 1.040 55.130 64.722 -6.588 -99.200 -91.000 TRP6 354 1.020 55.219 66.563 -5.102 -99.200 -91.000 TYR 372 0.840 73.336 45.040 19.542 -99.200 -91.000 PHE 385 1.000 60.919 70.875 22.931 -99.200 -91.000 TYR 390 0.840 45.445 73.611 24.976 -99.200 -91.000 TYR 395 0.840 44.996 80.001 13.103 -99.200 -91.000 TYR 409 0.840 57.828 64.570 11.966 -99.200 -91.000 PHE 412 1.000 52.039 58.847 14.860 -99.200 -91.000 TYR 413 0.840 56.849 59.002 16.418 -99.200 -91.000 TYR 416 0.840 54.351 54.019 19.135 -99.200 -91.000 HIS 419 0.900 46.516 54.851 22.761 -99.200 -91.000 TRP 425 1.040 40.471 53.531 24.459 -99.200 -91.000 TRP6 425 1.020 41.572 55.417 23.533 -99.200 -91.000 PHE 428 1.000 45.873 58.072 25.108 -99.200 -91.000 TRP 435 1.040 46.210 66.974 25.664 -99.200 -91.000 TRP6 435 1.020 46.457 68.129 23.611 -99.200 -91.000 HIS 436 0.900 46.663 71.504 27.885 -99.200 -91.000