============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 8 0.840 15.029 86.596 14.177 -99.200 -91.000 TYR 10 0.840 7.566 87.013 6.659 -99.200 -91.000 HIS 14 0.900 0.782 83.521 4.843 -99.200 -91.000 HIS 15 0.900 -4.008 85.444 -1.368 -99.200 -91.000 PHE 20 1.000 9.908 91.656 8.245 -99.200 -91.000 TRP 35 1.040 0.172 86.349 11.007 -99.200 -91.000 TRP6 35 1.020 1.831 86.542 9.328 -99.200 -91.000 TRP 36 1.040 1.610 92.833 16.458 -99.200 -91.000 TRP6 36 1.020 3.186 94.063 17.720 -99.200 -91.000 TYR 48 0.840 -2.804 91.945 8.027 -99.200 -91.000 TYR 53 0.840 10.054 86.146 11.414 -99.200 -91.000 TRP 65 1.040 25.013 92.015 23.202 -99.200 -91.000 TRP6 65 1.020 23.623 92.979 24.842 -99.200 -91.000 PHE 66 1.000 17.467 90.709 26.560 -99.200 -91.000 PHE 67 1.000 20.127 84.759 22.172 -99.200 -91.000 PHE 89 1.000 28.547 87.433 24.478 -99.200 -91.000 TYR 101 0.840 17.687 92.691 32.042 -99.200 -91.000 TYR 108 0.840 36.426 70.632 26.990 -99.200 -91.000 HIS 118 0.900 23.298 79.117 33.064 -99.200 -91.000 TYR 119 0.840 29.801 83.628 35.474 -99.200 -91.000 PHE 123 1.000 22.248 97.016 33.524 -99.200 -91.000 TYR 124 0.840 27.212 94.750 41.329 -99.200 -91.000 PHE 131 1.000 31.677 96.397 33.191 -99.200 -91.000 HIS 140 0.900 36.289 94.430 31.907 -99.200 -91.000 TYR 141 0.840 33.126 90.494 32.572 -99.200 -91.000 TRP 165 1.040 -2.271 78.098 9.841 -99.200 -91.000 TRP6 165 1.020 -1.237 76.495 8.439 -99.200 -91.000 TRP 170 1.040 -9.452 76.230 14.248 -99.200 -91.000 TRP6 170 1.020 -7.789 74.691 14.895 -99.200 -91.000 PHE 188 1.000 -7.941 54.144 16.499 -99.200 -91.000 TRP 192 1.040 -1.481 60.937 3.530 -99.200 -91.000 TRP6 192 1.020 -1.057 60.406 1.254 -99.200 -91.000 TYR 196 0.840 -2.430 76.736 4.310 -99.200 -91.000 HIS 199 0.900 2.168 79.333 2.025 -99.200 -91.000 PHE 217 1.000 -11.199 64.406 15.650 -99.200 -91.000 HIS 229 0.900 5.255 73.861 27.187 -99.200 -91.000 HIS 236 0.900 1.058 75.231 12.218 -99.200 -91.000 TYR 245 0.840 -7.658 65.284 4.684 -99.200 -91.000 PHE 250 1.000 7.777 66.742 7.740 -99.200 -91.000 PHE 259 1.000 17.380 61.153 16.519 -99.200 -91.000 PHE 276 1.000 17.341 63.262 22.502 -99.200 -91.000 PHE 286 1.000 0.855 73.687 28.686 -99.200 -91.000 TYR 292 0.840 -6.763 69.927 29.611 -99.200 -91.000 HIS 294 0.900 -0.244 61.842 25.276 -99.200 -91.000 PHE 315 1.000 -2.958 67.607 26.022 -99.200 -91.000 TRP 325 1.040 5.217 52.306 26.106 -99.200 -91.000 TRP6 325 1.020 5.061 50.549 24.533 -99.200 -91.000 PHE 333 1.000 -9.849 47.724 39.417 -99.200 -91.000 PHE 336 1.000 -6.606 54.720 30.657 -99.200 -91.000 TRP 343 1.040 3.473 51.909 34.632 -99.200 -91.000 TRP6 343 1.020 3.564 50.500 36.531 -99.200 -91.000 PHE 345 1.000 9.137 60.915 31.963 -99.200 -91.000 TYR 355 0.840 21.153 54.383 22.393 -99.200 -91.000 TYR 360 0.840 7.313 45.313 31.185 -99.200 -91.000 TYR 376 0.840 10.152 41.396 35.545 -99.200 -91.000 TYR 389 0.840 16.265 50.081 37.645 -99.200 -91.000 TRP 396 1.040 8.095 51.782 35.686 -99.200 -91.000 TRP6 396 1.020 10.234 50.851 35.283 -99.200 -91.000 PHE 406 1.000 4.320 63.429 33.930 -99.200 -91.000 TYR 408 0.840 11.299 64.960 42.665 -99.200 -91.000 PHE 416 1.000 20.841 61.772 36.204 -99.200 -91.000 TYR 417 0.840 24.732 64.077 33.442 -99.200 -91.000