============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 41.104 116.293 148.258 -99.200 -91.000 PHE 17 1.000 45.569 107.977 137.100 -99.200 -91.000 TRP 22 1.040 42.191 107.735 141.583 -99.200 -91.000 TRP6 22 1.020 44.534 107.933 141.920 -99.200 -91.000 HIS 23 0.900 42.388 99.947 138.844 -99.200 -91.000 PHE 31 1.000 53.211 102.674 150.536 -99.200 -91.000 PHE 64 1.000 53.802 102.965 121.746 -99.200 -91.000 TRP 70 1.040 50.017 108.684 123.992 -99.200 -91.000 TRP6 70 1.020 49.887 110.966 124.611 -99.200 -91.000 HIS 77 0.900 44.887 117.748 121.592 -99.200 -91.000 TYR 95 0.840 45.989 119.435 147.797 -99.200 -91.000 TYR 108 0.840 53.408 126.837 151.580 -99.200 -91.000 TYR 112 0.840 53.226 129.378 146.037 -99.200 -91.000 TYR 125 0.840 62.899 122.761 127.259 -99.200 -91.000 TYR 126 0.840 61.500 117.986 128.242 -99.200 -91.000 TRP 129 1.040 62.383 120.242 123.182 -99.200 -91.000 TRP6 129 1.020 63.448 120.449 121.061 -99.200 -91.000 TYR 133 0.840 64.329 114.491 119.404 -99.200 -91.000 HIS 134 0.900 62.069 119.411 113.170 -99.200 -91.000 PHE 144 1.000 68.732 102.347 96.979 -99.200 -91.000 PHE 145 1.000 62.394 110.185 100.850 -99.200 -91.000 TYR 147 0.840 61.083 108.169 105.160 -99.200 -91.000 HIS 150 0.900 64.298 111.514 115.397 -99.200 -91.000 TRP 162 1.040 63.799 109.464 149.417 -99.200 -91.000 TRP6 162 1.020 65.048 111.206 150.396 -99.200 -91.000 PHE 164 1.000 65.065 118.616 144.895 -99.200 -91.000 TRP 171 1.040 63.635 117.501 136.329 -99.200 -91.000 TRP6 171 1.020 65.842 117.105 137.084 -99.200 -91.000 TYR 197 0.840 45.401 117.120 143.551 -99.200 -91.000 PHE 207 1.000 48.489 114.252 129.209 -99.200 -91.000 PHE 218 1.000 56.972 99.114 151.008 -99.200 -91.000 HIS 229 0.900 55.829 93.504 132.411 -99.200 -91.000 PHE 237 1.000 67.019 103.711 140.100 -99.200 -91.000 TRP 279 1.040 78.462 134.496 144.090 -99.200 -91.000 TRP6 279 1.020 76.133 134.834 144.282 -99.200 -91.000 HIS 285 0.900 74.532 127.550 154.679 -99.200 -91.000 PHE 286 1.000 70.721 127.065 147.015 -99.200 -91.000 PHE 289 1.000 74.821 123.089 155.617 -99.200 -91.000 PHE 290 1.000 67.405 123.727 147.204 -99.200 -91.000 PHE 303 1.000 88.503 119.062 146.697 -99.200 -91.000 TYR 309 0.840 90.815 125.205 155.397 -99.200 -91.000 PHE 312 1.000 84.549 128.791 151.708 -99.200 -91.000 PHE 329 1.000 52.942 122.868 156.157 -99.200 -91.000 PHE 344 1.000 66.958 111.711 163.313 -99.200 -91.000 TYR 350 0.840 77.318 108.139 155.356 -99.200 -91.000 TYR 373 0.840 61.767 110.803 161.318 -99.200 -91.000 PHE 374 1.000 62.302 118.961 162.445 -99.200 -91.000 PHE 380 1.000 82.223 115.948 160.568 -99.200 -91.000 PHE 395 1.000 70.136 112.439 148.764 -99.200 -91.000 PHE 404 1.000 92.287 124.361 145.741 -99.200 -91.000 TYR 419 0.840 78.941 108.688 144.054 -99.200 -91.000 PHE 426 1.000 81.200 129.597 143.527 -99.200 -91.000 TYR 435 0.840 93.967 123.920 134.250 -99.200 -91.000 TRP 446 1.040 75.600 124.699 138.180 -99.200 -91.000 TRP6 446 1.020 75.149 122.765 139.470 -99.200 -91.000 TYR 450 0.840 77.017 123.263 143.690 -99.200 -91.000 PHE 453 1.000 69.662 121.267 138.906 -99.200 -91.000 PHE 459 1.000 71.574 117.070 137.439 -99.200 -91.000 TYR 462 0.840 81.432 113.636 132.186 -99.200 -91.000 TYR 474 0.840 72.274 117.590 124.723 -99.200 -91.000 TYR 479 0.840 61.843 109.220 128.136 -99.200 -91.000