============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 135.363 13.826 80.859 -99.200 -91.000 TYR 11 0.840 134.562 15.857 71.713 -99.200 -91.000 PHE 19 1.000 130.510 22.101 74.129 -99.200 -91.000 PHE 21 1.000 119.124 23.820 77.217 -99.200 -91.000 PHE 25 1.000 125.899 10.107 68.390 -99.200 -91.000 HIS 26 0.900 126.341 16.685 60.066 -99.200 -91.000 HIS 30 0.900 134.236 12.815 51.882 -99.200 -91.000 PHE 54 1.000 130.850 26.126 70.437 -99.200 -91.000 TRP 58 1.040 136.043 9.264 67.516 -99.200 -91.000 TRP6 58 1.020 135.529 9.393 69.818 -99.200 -91.000 PHE 70 1.000 124.289 28.261 62.307 -99.200 -91.000 PHE 87 1.000 113.997 43.576 68.078 -99.200 -91.000 TRP 100 1.040 117.252 14.056 57.031 -99.200 -91.000 TRP6 100 1.020 117.266 15.078 54.908 -99.200 -91.000 TRP 110 1.040 113.388 30.975 74.844 -99.200 -91.000 TRP6 110 1.020 115.179 29.540 75.368 -99.200 -91.000 HIS 112 0.900 112.035 37.962 72.580 -99.200 -91.000 TRP 113 1.040 108.214 39.094 63.798 -99.200 -91.000 TRP6 113 1.020 109.420 39.436 61.798 -99.200 -91.000 PHE 131 1.000 119.785 31.444 63.308 -99.200 -91.000 TYR 143 0.840 110.117 26.453 58.761 -99.200 -91.000 TYR 155 0.840 97.915 38.839 66.411 -99.200 -91.000 PHE 160 1.000 94.417 38.913 72.586 -99.200 -91.000 TRP 162 1.040 93.404 30.658 63.502 -99.200 -91.000 TRP6 162 1.020 94.172 28.486 62.938 -99.200 -91.000 TYR 166 0.840 102.077 35.643 72.468 -99.200 -91.000 PHE 171 1.000 110.595 24.728 74.955 -99.200 -91.000 TYR 189 0.840 97.892 28.026 66.499 -99.200 -91.000 TYR 190 0.840 97.558 34.934 74.896 -99.200 -91.000 PHE 191 1.000 102.183 31.943 76.334 -99.200 -91.000 PHE 204 1.000 119.570 24.423 53.443 -99.200 -91.000 TYR 207 0.840 117.448 32.580 54.463 -99.200 -91.000 TRP 214 1.040 111.062 32.427 53.596 -99.200 -91.000 TRP6 214 1.020 112.244 33.053 55.536 -99.200 -91.000 HIS 215 0.900 103.922 33.659 51.263 -99.200 -91.000 PHE 223 1.000 94.812 21.936 61.616 -99.200 -91.000 TYR 230 0.840 94.174 19.876 73.041 -99.200 -91.000 PHE 231 1.000 91.752 27.637 76.440 -99.200 -91.000 TYR 234 0.840 103.488 25.931 78.885 -99.200 -91.000 TRP 235 1.040 99.774 19.273 71.237 -99.200 -91.000 TRP6 235 1.020 100.092 19.528 68.921 -99.200 -91.000 TYR 237 0.840 108.718 21.698 78.187 -99.200 -91.000 PHE 244 1.000 104.316 5.187 67.621 -99.200 -91.000 TYR 253 0.840 104.550 14.791 61.946 -99.200 -91.000 TRP 260 1.040 95.802 18.296 76.797 -99.200 -91.000 TRP6 260 1.020 94.462 16.562 77.679 -99.200 -91.000 TRP 262 1.040 92.366 23.407 84.112 -99.200 -91.000 TRP6 262 1.020 90.899 22.504 82.500 -99.200 -91.000 TYR 273 0.840 97.142 15.048 55.313 -99.200 -91.000 TYR 274 0.840 100.492 19.122 62.059 -99.200 -91.000 HIS 278 0.900 95.913 5.892 72.492 -99.200 -91.000 TYR 288 0.840 106.513 20.531 82.894 -99.200 -91.000 PHE 289 1.000 102.367 10.942 80.535 -99.200 -91.000 HIS 291 0.900 111.560 17.570 80.623 -99.200 -91.000 HIS 304 0.900 109.584 3.071 65.073 -99.200 -91.000 TYR 313 0.840 104.580 9.226 89.965 -99.200 -91.000 TYR 329 0.840 104.140 7.260 83.457 -99.200 -91.000 PHE 331 1.000 102.234 4.705 77.629 -99.200 -91.000 HIS 338 0.900 93.843 -4.751 67.845 -99.200 -91.000 TYR 353 0.840 113.491 17.685 96.318 -99.200 -91.000 PHE 356 1.000 114.111 6.939 85.979 -99.200 -91.000 TYR 371 0.840 114.707 -9.118 72.409 -99.200 -91.000 TYR 380 0.840 119.484 18.822 88.572 -99.200 -91.000 PHE 392 1.000 116.296 1.630 83.043 -99.200 -91.000 PHE 411 1.000 131.054 16.458 82.973 -99.200 -91.000 PHE 417 1.000 126.348 12.281 83.455 -99.200 -91.000 PHE 419 1.000 118.114 20.036 80.239 -99.200 -91.000 TYR 432 0.840 129.876 -4.311 70.148 -99.200 -91.000 TYR 440 0.840 121.784 22.988 81.712 -99.200 -91.000 TYR 448 0.840 129.726 8.080 79.800 -99.200 -91.000