============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 6 1.000 38.402 33.588 129.039 -99.200 -91.000 PHE 14 1.000 31.979 33.243 149.084 -99.200 -91.000 PHE 34 1.000 17.828 44.397 151.238 -99.200 -91.000 HIS 37 0.900 12.968 54.491 141.667 -99.200 -91.000 TYR 38 0.840 19.092 50.275 142.388 -99.200 -91.000 TYR 41 0.840 23.145 54.748 131.441 -99.200 -91.000 TRP 46 1.040 22.068 56.279 136.106 -99.200 -91.000 TRP6 46 1.020 21.490 53.986 136.182 -99.200 -91.000 TRP 84 1.040 18.036 52.329 115.249 -99.200 -91.000 TRP6 84 1.020 19.333 51.033 113.749 -99.200 -91.000 PHE 87 1.000 24.945 50.645 113.749 -99.200 -91.000 TRP 90 1.040 29.497 50.820 119.823 -99.200 -91.000 TRP6 90 1.020 31.209 51.186 121.416 -99.200 -91.000 TRP 93 1.040 33.851 54.564 119.232 -99.200 -91.000 TRP6 93 1.020 34.638 54.465 121.462 -99.200 -91.000 TYR 122 0.840 20.633 40.104 151.560 -99.200 -91.000 TRP 128 1.040 26.952 33.198 151.375 -99.200 -91.000 TRP6 128 1.020 28.655 33.673 152.941 -99.200 -91.000 PHE 141 1.000 28.715 34.858 128.997 -99.200 -91.000 TYR 144 0.840 35.586 33.475 124.431 -99.200 -91.000 TYR 145 0.840 30.765 37.068 124.381 -99.200 -91.000 TYR 152 0.840 34.191 37.338 114.429 -99.200 -91.000 TYR 154 0.840 39.093 47.595 106.717 -99.200 -91.000 TYR 162 0.840 39.593 38.388 88.238 -99.200 -91.000 PHE 170 1.000 34.549 46.193 104.670 -99.200 -91.000 TYR 171 0.840 33.065 38.879 109.165 -99.200 -91.000 TRP 183 1.040 13.230 34.360 136.610 -99.200 -91.000 TRP6 183 1.020 13.901 32.512 137.929 -99.200 -91.000 PHE 185 1.000 23.065 31.000 136.190 -99.200 -91.000 PHE 190 1.000 20.862 43.118 132.082 -99.200 -91.000 PHE 220 1.000 22.416 48.909 131.219 -99.200 -91.000 PHE 223 1.000 27.092 47.020 130.892 -99.200 -91.000 HIS 224 0.900 27.146 56.972 133.964 -99.200 -91.000 PHE 228 1.000 30.387 49.780 127.297 -99.200 -91.000 PHE 235 1.000 18.245 48.673 134.161 -99.200 -91.000 TYR 246 0.840 6.596 50.035 121.110 -99.200 -91.000 HIS 250 0.900 9.979 50.375 116.654 -99.200 -91.000 PHE 255 1.000 21.159 43.239 117.746 -99.200 -91.000 PHE 258 1.000 13.386 34.905 125.145 -99.200 -91.000 TYR 269 0.840 13.226 31.527 114.943 -99.200 -91.000 TRP 281 1.040 15.782 45.373 110.006 -99.200 -91.000 TRP6 281 1.020 16.380 47.624 110.400 -99.200 -91.000 PHE 282 1.000 14.184 39.224 104.347 -99.200 -91.000 TYR 286 0.840 21.250 35.494 116.408 -99.200 -91.000 PHE 303 1.000 26.710 1.872 140.465 -99.200 -91.000 TYR 315 0.840 17.519 17.850 144.080 -99.200 -91.000 PHE 317 1.000 18.992 30.383 141.294 -99.200 -91.000 TYR 335 0.840 15.350 2.313 139.706 -99.200 -91.000 TYR 375 0.840 5.083 21.545 135.335 -99.200 -91.000 TYR 397 0.840 7.971 33.472 147.283 -99.200 -91.000 PHE 398 1.000 12.800 29.640 152.687 -99.200 -91.000 PHE 404 1.000 6.974 13.647 141.739 -99.200 -91.000 PHE 419 1.000 14.404 27.635 135.140 -99.200 -91.000 PHE 431 1.000 25.077 4.517 127.057 -99.200 -91.000 TYR 443 0.840 12.394 21.880 126.307 -99.200 -91.000 TYR 450 0.840 28.259 11.220 136.766 -99.200 -91.000 HIS 456 0.900 27.665 1.349 127.439 -99.200 -91.000 TRP 459 1.040 25.672 4.465 121.155 -99.200 -91.000 TRP6 459 1.020 24.901 2.462 122.154 -99.200 -91.000 PHE 464 1.000 22.349 12.563 126.441 -99.200 -91.000 HIS 465 0.900 21.092 12.866 118.325 -99.200 -91.000 TYR 470 0.840 28.598 19.803 130.553 -99.200 -91.000 PHE 471 1.000 30.555 11.758 127.320 -99.200 -91.000 PHE 485 1.000 24.468 26.579 128.317 -99.200 -91.000 PHE 488 1.000 22.808 20.162 119.101 -99.200 -91.000 TYR 502 0.840 26.573 35.291 121.860 -99.200 -91.000 PHE 506 1.000 24.573 38.967 118.511 -99.200 -91.000 PHE 516 1.000 43.947 48.517 92.472 -99.200 -91.000