============================================================================= 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. HIS 2 0.900 94.017 70.771 74.881 -99.200 -91.000 PHE 5 1.000 93.221 81.475 66.953 -99.200 -91.000 TYR 7 0.840 98.234 84.521 68.152 -99.200 -91.000 PHE 13 1.000 100.136 88.151 56.269 -99.200 -91.000 HIS 17 0.900 102.429 95.734 68.178 -99.200 -91.000 TYR 21 0.840 99.713 97.791 72.206 -99.200 -91.000 HIS 30 0.900 85.374 86.410 81.434 -99.200 -91.000 HIS 31 0.900 85.224 91.892 84.431 -99.200 -91.000 HIS 34 0.900 81.472 83.942 81.813 -99.200 -91.000 PHE 43 1.000 67.274 86.934 73.069 -99.200 -91.000 TRP 46 1.040 74.983 81.771 74.117 -99.200 -91.000 TRP6 46 1.020 77.318 81.999 74.290 -99.200 -91.000 TYR 53 0.840 72.679 68.443 80.267 -99.200 -91.000 PHE 58 1.000 71.573 64.584 77.646 -99.200 -91.000 TYR 84 0.840 69.177 72.742 57.060 -99.200 -91.000 HIS 95 0.900 79.768 55.531 55.144 -99.200 -91.000 PHE 97 1.000 79.839 58.762 49.543 -99.200 -91.000 TYR 98 0.840 73.290 58.306 58.809 -99.200 -91.000 PHE 113 1.000 68.823 67.575 58.093 -99.200 -91.000 TYR 122 0.840 64.892 69.242 49.459 -99.200 -91.000 PHE 133 1.000 56.986 59.768 56.768 -99.200 -91.000 PHE 151 1.000 54.198 69.636 61.748 -99.200 -91.000 PHE 154 1.000 57.250 66.456 53.128 -99.200 -91.000 TYR 162 0.840 53.066 55.567 59.811 -99.200 -91.000 TYR 172 0.840 59.066 61.640 68.330 -99.200 -91.000 TYR 191 0.840 51.667 66.576 66.498 -99.200 -91.000 PHE 194 1.000 61.885 65.974 73.205 -99.200 -91.000 PHE 204 1.000 75.276 82.530 70.076 -99.200 -91.000 PHE 234 1.000 87.639 77.347 74.549 -99.200 -91.000 TYR 245 0.840 87.033 85.494 76.157 -99.200 -91.000 TYR 247 0.840 88.238 82.667 65.201 -99.200 -91.000 TYR 255 0.840 85.754 94.815 60.043 -99.200 -91.000 TYR 266 0.840 93.648 71.560 53.416 -99.200 -91.000 TYR 272 0.840 74.850 71.178 54.915 -99.200 -91.000 PHE 273 1.000 81.885 73.475 63.048 -99.200 -91.000 TRP 276 1.040 76.425 75.903 64.205 -99.200 -91.000 TRP6 276 1.020 78.447 76.448 65.304 -99.200 -91.000 TRP 277 1.040 83.003 80.139 61.390 -99.200 -91.000 TRP6 277 1.020 83.351 81.415 59.439 -99.200 -91.000 PHE 281 1.000 82.425 83.670 64.453 -99.200 -91.000 PHE 293 1.000 80.403 87.568 52.290 -99.200 -91.000 PHE 299 1.000 91.493 75.776 50.257 -99.200 -91.000 HIS 304 0.900 92.855 71.281 41.735 -99.200 -91.000 TYR 309 0.840 89.583 86.719 44.389 -99.200 -91.000 PHE 318 1.000 90.294 86.797 58.949 -99.200 -91.000 HIS 329 0.900 86.877 55.004 58.214 -99.200 -91.000 TYR 345 0.840 106.803 61.159 45.314 -99.200 -91.000 PHE 353 1.000 103.791 62.213 53.837 -99.200 -91.000 TYR 359 0.840 97.427 72.592 57.611 -99.200 -91.000 HIS 366 0.900 96.160 79.614 49.969 -99.200 -91.000 TYR 384 0.840 85.781 65.940 75.408 -99.200 -91.000 PHE 386 1.000 78.937 69.349 66.608 -99.200 -91.000 TYR 388 0.840 87.498 72.111 74.172 -99.200 -91.000 TYR 391 0.840 80.999 77.275 75.933 -99.200 -91.000 PHE 392 1.000 87.956 78.316 69.149 -99.200 -91.000 PHE 393 1.000 84.966 77.967 65.239 -99.200 -91.000 TYR 401 0.840 78.699 91.710 74.196 -99.200 -91.000 PHE 408 1.000 75.052 87.394 72.643 -99.200 -91.000 TYR 416 0.840 63.525 87.096 54.683 -99.200 -91.000 PHE 420 1.000 55.422 87.422 57.022 -99.200 -91.000 PHE 428 1.000 52.114 92.323 56.734 -99.200 -91.000