============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 3 0.840 60.853 -8.205 -9.749 -99.200 -91.000 PHE 14 1.000 53.525 -17.074 8.632 -99.200 -91.000 PHE 31 1.000 59.830 -11.792 -0.549 -99.200 -91.000 TYR 41 0.840 47.520 -5.470 1.175 -99.200 -91.000 PHE 42 1.000 50.662 -9.431 9.172 -99.200 -91.000 TYR 62 0.840 64.223 -8.171 8.118 -99.200 -91.000 PHE 90 1.000 51.197 -12.661 13.313 -99.200 -91.000 TYR 92 0.840 46.480 -8.577 15.926 -99.200 -91.000 PHE 120 1.000 36.300 17.379 30.957 -99.200 -91.000 TYR 122 0.840 23.689 15.732 29.700 -99.200 -91.000 TRP 123 1.040 25.175 18.216 23.862 -99.200 -91.000 TRP6 123 1.020 22.951 18.920 24.251 -99.200 -91.000 TYR 136 0.840 31.803 20.192 20.050 -99.200 -91.000 HIS 157 0.900 32.789 28.648 20.042 -99.200 -91.000 PHE 160 1.000 28.842 25.814 19.114 -99.200 -91.000 TYR 175 0.840 33.419 22.050 8.419 -99.200 -91.000 TRP 179 1.040 20.287 21.834 21.403 -99.200 -91.000 TRP6 179 1.020 19.114 22.957 23.113 -99.200 -91.000 HIS 183 0.900 19.336 25.662 14.645 -99.200 -91.000 TYR 186 0.840 30.580 29.485 15.932 -99.200 -91.000 TYR 188 0.840 34.843 24.571 16.915 -99.200 -91.000 TRP 193 1.040 42.473 21.422 17.230 -99.200 -91.000 TRP6 193 1.020 41.551 20.568 15.228 -99.200 -91.000 PHE 205 1.000 17.160 23.980 8.011 -99.200 -91.000 TRP 220 1.040 26.957 20.432 -0.569 -99.200 -91.000 TRP6 220 1.020 25.470 22.255 -0.636 -99.200 -91.000 TYR 222 0.840 23.615 16.419 2.981 -99.200 -91.000 PHE 223 1.000 21.352 21.238 8.436 -99.200 -91.000 PHE 230 1.000 18.433 14.904 5.099 -99.200 -91.000 PHE 233 1.000 26.440 26.723 6.173 -99.200 -91.000 TYR 259 0.840 23.696 12.469 19.415 -99.200 -91.000 TYR 262 0.840 29.321 10.083 3.743 -99.200 -91.000 TYR 263 0.840 27.720 2.599 6.403 -99.200 -91.000 PHE 264 1.000 33.454 3.481 4.754 -99.200 -91.000 PHE 269 1.000 24.169 12.499 4.710 -99.200 -91.000 TYR 270 0.840 22.886 4.219 7.412 -99.200 -91.000 TYR 279 0.840 13.859 5.369 12.058 -99.200 -91.000 TRP 289 1.040 13.701 -0.689 11.577 -99.200 -91.000 TRP6 289 1.020 14.010 -2.902 10.835 -99.200 -91.000 PHE 290 1.000 21.267 -0.004 9.117 -99.200 -91.000 PHE 309 1.000 20.156 0.456 18.720 -99.200 -91.000 PHE 322 1.000 26.170 1.838 10.266 -99.200 -91.000 TYR 323 0.840 32.403 0.251 16.286 -99.200 -91.000 PHE 328 1.000 16.471 5.679 31.969 -99.200 -91.000 TYR 331 0.840 23.058 3.703 32.136 -99.200 -91.000 TYR 342 0.840 24.870 -11.230 16.486 -99.200 -91.000 PHE 365 1.000 31.607 2.745 28.083 -99.200 -91.000 TYR 367 0.840 22.213 8.477 32.153 -99.200 -91.000 TYR 369 0.840 23.222 12.023 25.776 -99.200 -91.000 TYR 373 0.840 37.983 3.954 14.214 -99.200 -91.000 TYR 379 0.840 36.042 2.271 17.864 -99.200 -91.000 TRP 380 1.040 39.562 8.991 20.924 -99.200 -91.000 TRP6 380 1.020 41.096 9.642 22.600 -99.200 -91.000 TRP 385 1.040 22.657 12.690 33.512 -99.200 -91.000 TRP6 385 1.020 22.376 14.886 34.332 -99.200 -91.000 TYR 392 0.840 35.854 -0.772 22.584 -99.200 -91.000