============================================================================= 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 1.000 102.297 87.856 105.280 -99.200 -91.000 PHE 17 1.000 97.942 95.952 116.996 -99.200 -91.000 TRP 22 1.040 101.558 91.808 115.602 -99.200 -91.000 TRP6 22 1.020 99.250 91.322 115.474 -99.200 -91.000 HIS 23 0.900 102.370 92.370 123.433 -99.200 -91.000 PHE 31 1.000 91.771 80.826 118.768 -99.200 -91.000 PHE 64 1.000 89.228 108.270 126.950 -99.200 -91.000 TRP 70 1.040 92.616 108.219 120.515 -99.200 -91.000 TRP6 70 1.020 92.540 108.314 118.150 -99.200 -91.000 HIS 77 0.900 96.642 113.657 112.274 -99.200 -91.000 TYR 95 0.840 97.067 89.068 102.909 -99.200 -91.000 TYR 108 0.840 89.172 86.986 95.287 -99.200 -91.000 TYR 112 0.840 88.633 93.053 94.593 -99.200 -91.000 TYR 125 0.840 78.545 107.956 107.223 -99.200 -91.000 TYR 126 0.840 80.490 105.783 111.392 -99.200 -91.000 TRP 129 1.040 79.019 111.226 110.824 -99.200 -91.000 TRP6 129 1.020 77.879 113.219 111.398 -99.200 -91.000 TYR 133 0.840 77.522 112.966 117.596 -99.200 -91.000 HIS 134 0.900 78.948 120.486 114.486 -99.200 -91.000 PHE 144 1.000 72.812 130.360 136.236 -99.200 -91.000 PHE 145 1.000 78.523 129.521 126.984 -99.200 -91.000 TYR 147 0.840 80.427 124.933 127.440 -99.200 -91.000 HIS 150 0.900 77.476 115.862 121.555 -99.200 -91.000 TRP 162 1.040 80.364 82.855 113.398 -99.200 -91.000 TRP6 162 1.020 78.869 82.332 111.641 -99.200 -91.000 PHE 164 1.000 78.022 89.718 106.334 -99.200 -91.000 TRP 171 1.040 79.106 97.735 109.477 -99.200 -91.000 TRP6 171 1.020 76.951 96.763 109.555 -99.200 -91.000 TYR 197 0.840 97.622 92.389 106.341 -99.200 -91.000 PHE 207 1.000 93.896 104.991 113.581 -99.200 -91.000 PHE 218 1.000 88.558 79.064 122.354 -99.200 -91.000 HIS 229 0.900 88.937 95.320 132.986 -99.200 -91.000 PHE 237 1.000 77.138 89.792 121.571 -99.200 -91.000 TRP 279 1.040 63.004 94.044 92.387 -99.200 -91.000 TRP6 279 1.020 65.310 94.129 91.862 -99.200 -91.000 HIS 285 0.900 68.317 82.195 95.408 -99.200 -91.000 PHE 286 1.000 71.410 90.015 97.952 -99.200 -91.000 PHE 289 1.000 68.496 79.968 99.367 -99.200 -91.000 PHE 290 1.000 75.102 88.890 101.091 -99.200 -91.000 PHE 303 1.000 54.723 85.849 106.850 -99.200 -91.000 TYR 309 0.840 52.558 79.183 98.434 -99.200 -91.000 PHE 312 1.000 58.203 84.398 95.863 -99.200 -91.000 PHE 329 1.000 90.248 81.334 97.728 -99.200 -91.000 PHE 344 1.000 77.861 70.073 107.295 -99.200 -91.000 TYR 350 0.840 67.372 75.542 113.903 -99.200 -91.000 TYR 373 0.840 82.914 72.184 108.364 -99.200 -91.000 PHE 374 1.000 81.711 73.425 100.231 -99.200 -91.000 PHE 380 1.000 62.187 72.496 105.027 -99.200 -91.000 PHE 395 1.000 73.486 83.831 111.318 -99.200 -91.000 PHE 404 1.000 50.427 88.115 102.429 -99.200 -91.000 TYR 419 0.840 64.845 86.284 116.915 -99.200 -91.000 PHE 426 1.000 60.813 92.785 97.273 -99.200 -91.000 TYR 435 0.840 48.068 98.800 106.567 -99.200 -91.000 TRP 446 1.040 66.422 97.062 103.194 -99.200 -91.000 TRP6 446 1.020 67.150 95.302 104.593 -99.200 -91.000 TYR 450 0.840 65.571 91.227 103.028 -99.200 -91.000 PHE 453 1.000 72.786 95.385 105.376 -99.200 -91.000 PHE 459 1.000 71.034 95.950 110.317 -99.200 -91.000 TYR 462 0.840 61.421 99.053 115.889 -99.200 -91.000 TYR 474 0.840 69.581 108.035 113.607 -99.200 -91.000 TYR 479 0.840 81.054 103.201 119.693 -99.200 -91.000