============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. TRP 1 1.040 71.124 8.482 8.701 -99.200 -91.000 TRP6 1 1.020 69.797 10.363 9.211 -99.200 -91.000 PHE 7 1.000 67.834 8.855 13.568 -99.200 -91.000 PHE 10 1.000 68.963 15.054 8.004 -99.200 -91.000 HIS 15 0.900 63.007 21.924 13.857 -99.200 -91.000 TYR 23 0.840 63.527 38.996 2.796 -99.200 -91.000 PHE 25 1.000 58.896 30.024 5.768 -99.200 -91.000 PHE 26 1.000 57.950 40.945 5.469 -99.200 -91.000 TYR 36 0.840 55.379 46.622 3.957 -99.200 -91.000 PHE 53 1.000 53.573 50.790 -6.777 -99.200 -91.000 TYR 66 0.840 58.058 25.962 -7.769 -99.200 -91.000 TYR 69 0.840 59.382 21.639 -4.688 -99.200 -91.000 TYR 94 0.840 58.224 16.497 20.158 -99.200 -91.000 TYR 95 0.840 64.306 13.228 16.623 -99.200 -91.000 TYR 100 0.840 55.048 11.702 8.311 -99.200 -91.000 TYR 104 0.840 55.262 26.750 8.035 -99.200 -91.000 TYR 106 0.840 55.095 19.582 -0.693 -99.200 -91.000 PHE 107 1.000 48.016 26.497 4.242 -99.200 -91.000 HIS 108 0.900 54.612 29.703 4.074 -99.200 -91.000 TRP 113 1.040 55.438 29.921 -7.154 -99.200 -91.000 TRP6 113 1.020 56.604 30.435 -5.153 -99.200 -91.000 TYR 119 0.840 61.861 15.210 -4.205 -99.200 -91.000 TYR 122 0.840 65.818 9.254 1.600 -99.200 -91.000 PHE 147 1.000 54.401 16.599 17.066 -99.200 -91.000 TYR 151 0.840 48.294 18.871 21.581 -99.200 -91.000 PHE 153 1.000 55.019 24.576 23.235 -99.200 -91.000 HIS 158 0.900 64.257 26.379 20.389 -99.200 -91.000 PHE 159 1.000 64.767 22.307 17.624 -99.200 -91.000 TRP 160 1.040 55.639 21.343 13.448 -99.200 -91.000 TRP6 160 1.020 55.190 23.239 12.121 -99.200 -91.000 TYR 172 0.840 41.342 19.789 7.503 -99.200 -91.000 TRP 174 1.040 43.753 27.683 0.640 -99.200 -91.000 TRP6 174 1.020 44.417 29.922 0.378 -99.200 -91.000 TYR 185 0.840 34.347 27.562 6.448 -99.200 -91.000 PHE 192 1.000 42.773 27.866 13.675 -99.200 -91.000 PHE 207 1.000 51.738 44.065 19.529 -99.200 -91.000 PHE 211 1.000 55.762 41.156 18.757 -99.200 -91.000 PHE 213 1.000 68.721 39.273 22.440 -99.200 -91.000 PHE 222 1.000 58.295 26.635 14.246 -99.200 -91.000 HIS 225 0.900 67.732 30.864 19.231 -99.200 -91.000 TYR 231 0.840 69.913 32.768 9.529 -99.200 -91.000 TRP 233 1.040 62.549 38.289 8.842 -99.200 -91.000 TRP6 233 1.020 61.396 40.138 7.964 -99.200 -91.000 TYR 236 0.840 68.314 39.012 2.499 -99.200 -91.000 TYR 237 0.840 63.008 43.848 11.216 -99.200 -91.000 TYR 250 0.840 64.434 60.575 8.830 -99.200 -91.000 PHE 258 1.000 64.174 60.503 16.398 -99.200 -91.000 PHE 278 1.000 48.547 50.874 8.616 -99.200 -91.000 TYR 279 0.840 52.486 56.956 13.517 -99.200 -91.000 PHE 280 1.000 49.726 60.692 12.113 -99.200 -91.000 PHE 283 1.000 48.312 50.042 14.792 -99.200 -91.000 TRP 290 1.040 49.758 54.550 16.064 -99.200 -91.000 TRP6 290 1.020 48.248 56.238 16.692 -99.200 -91.000 TYR 298 0.840 56.474 63.844 13.989 -99.200 -91.000 TYR 308 0.840 53.767 61.180 9.429 -99.200 -91.000 PHE 309 1.000 60.793 62.691 5.310 -99.200 -91.000 TYR 314 0.840 60.378 52.211 17.504 -99.200 -91.000 PHE 316 1.000 59.674 41.244 14.844 -99.200 -91.000 PHE 328 1.000 67.485 45.879 13.742 -99.200 -91.000 PHE 332 1.000 59.179 36.426 11.229 -99.200 -91.000 TYR 335 0.840 51.535 28.397 12.735 -99.200 -91.000 TYR 337 0.840 46.176 31.443 23.366 -99.200 -91.000 TYR 366 0.840 42.350 49.547 22.399 -99.200 -91.000 TYR 370 0.840 41.983 53.732 26.653 -99.200 -91.000 PHE 371 1.000 38.490 45.504 26.299 -99.200 -91.000 HIS 374 0.900 38.320 55.104 27.525 -99.200 -91.000 TYR 380 0.840 32.974 42.084 17.247 -99.200 -91.000 PHE 388 1.000 41.160 54.838 13.115 -99.200 -91.000 TYR 389 0.840 37.164 52.365 12.059 -99.200 -91.000 TRP 394 1.040 45.976 50.882 4.703 -99.200 -91.000 TRP6 394 1.020 45.971 53.218 4.596 -99.200 -91.000 PHE 413 1.000 48.875 38.015 14.148 -99.200 -91.000 PHE 414 1.000 56.440 46.201 10.340 -99.200 -91.000 TRP 419 1.040 49.323 37.597 -0.823 -99.200 -91.000 TRP6 419 1.020 48.156 38.807 -2.471 -99.200 -91.000 TYR 420 0.840 50.529 33.194 2.836 -99.200 -91.000 TRP 427 1.040 38.189 39.822 -7.316 -99.200 -91.000 TRP6 427 1.020 40.317 40.741 -7.708 -99.200 -91.000 TYR 429 0.840 36.287 39.852 2.372 -99.200 -91.000 HIS 431 0.900 39.372 45.135 -7.041 -99.200 -91.000 TYR 433 0.840 40.672 45.545 3.152 -99.200 -91.000 TRP 443 1.040 53.680 34.898 -4.890 -99.200 -91.000 TRP6 443 1.020 55.394 36.370 -4.220 -99.200 -91.000 TYR 462 0.840 51.858 35.877 -12.521 -99.200 -91.000