============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TYR 9 0.840 13.531 64.527 30.999 -99.200 -91.000 TYR 14 0.840 21.731 53.402 17.455 -99.200 -91.000 PHE 15 1.000 31.493 57.566 15.652 -99.200 -91.000 TRP 18 1.040 28.366 53.520 7.887 -99.200 -91.000 TRP6 18 1.020 27.151 52.185 9.416 -99.200 -91.000 TYR 21 0.840 36.566 53.446 6.612 -99.200 -91.000 PHE 25 1.000 30.024 62.716 13.024 -99.200 -91.000 HIS 41 0.900 23.132 56.392 28.149 -99.200 -91.000 TYR 44 0.840 32.177 51.743 16.992 -99.200 -91.000 PHE 46 1.000 24.544 48.706 13.943 -99.200 -91.000 PHE 57 1.000 32.954 38.155 13.511 -99.200 -91.000 TRP 77 1.040 42.098 50.898 8.828 -99.200 -91.000 TRP6 77 1.020 44.319 50.879 9.650 -99.200 -91.000 PHE 80 1.000 41.494 46.379 17.199 -99.200 -91.000 TYR 84 0.840 40.960 58.710 14.271 -99.200 -91.000 TRP 97 1.040 56.260 54.141 19.442 -99.200 -91.000 TRP6 97 1.020 56.846 52.387 20.919 -99.200 -91.000 PHE 105 1.000 36.173 49.551 19.433 -99.200 -91.000 TRP 127 1.040 18.071 46.216 7.022 -99.200 -91.000 TRP6 127 1.020 15.832 45.609 7.473 -99.200 -91.000 TRP 129 1.040 27.223 43.145 9.826 -99.200 -91.000 TRP6 129 1.020 28.978 44.332 10.885 -99.200 -91.000 PHE 133 1.000 21.447 39.591 17.190 -99.200 -91.000 TYR 154 0.840 32.347 44.492 20.879 -99.200 -91.000 PHE 162 1.000 43.381 44.785 11.747 -99.200 -91.000 PHE 175 1.000 32.848 49.558 23.342 -99.200 -91.000 TRP 182 1.040 17.166 38.953 16.197 -99.200 -91.000 TRP6 182 1.020 16.845 37.138 17.679 -99.200 -91.000 TRP 184 1.040 12.723 44.325 13.160 -99.200 -91.000 TRP6 184 1.020 13.311 45.758 14.948 -99.200 -91.000 PHE 205 1.000 15.482 39.781 22.046 -99.200 -91.000 PHE 212 1.000 24.094 39.721 25.431 -99.200 -91.000 TYR 219 0.840 34.163 42.242 33.704 -99.200 -91.000 TYR 227 0.840 30.590 46.552 33.159 -99.200 -91.000 PHE 232 1.000 16.056 50.338 16.348 -99.200 -91.000 TRP 245 1.040 11.222 43.201 20.002 -99.200 -91.000 TRP6 245 1.020 13.474 43.773 20.461 -99.200 -91.000 PHE 251 1.000 11.518 47.020 28.401 -99.200 -91.000 PHE 256 1.000 19.222 52.717 27.966 -99.200 -91.000 TYR 262 0.840 15.330 55.662 13.644 -99.200 -91.000 HIS 265 0.900 6.196 55.251 2.701 -99.200 -91.000 TRP 268 1.040 10.436 50.884 2.318 -99.200 -91.000 TRP6 268 1.020 11.940 51.912 3.825 -99.200 -91.000 HIS 275 0.900 4.196 62.685 6.947 -99.200 -91.000 TYR 280 0.840 0.841 62.999 18.181 -99.200 -91.000 PHE 293 1.000 4.389 49.939 10.489 -99.200 -91.000 TYR 302 0.840 7.758 48.919 22.803 -99.200 -91.000 TYR 319 0.840 17.638 58.565 8.650 -99.200 -91.000 TRP 323 1.040 9.475 58.314 -2.246 -99.200 -91.000 TRP6 323 1.020 9.456 58.815 0.066 -99.200 -91.000 TRP 332 1.040 0.652 60.023 3.574 -99.200 -91.000 TRP6 332 1.020 2.120 58.224 4.039 -99.200 -91.000 TYR 343 0.840 28.379 61.490 2.502 -99.200 -91.000 TYR 350 0.840 18.879 69.276 10.592 -99.200 -91.000 HIS 360 0.900 6.266 72.428 2.630 -99.200 -91.000 TYR 361 0.840 5.844 71.369 13.096 -99.200 -91.000 TRP 369 1.040 6.459 67.816 3.417 -99.200 -91.000 TRP6 369 1.020 4.749 67.835 5.058 -99.200 -91.000 TYR 371 0.840 7.291 69.333 -3.761 -99.200 -91.000 TRP 376 1.040 7.113 65.343 -0.300 -99.200 -91.000 TRP6 376 1.020 7.065 63.937 1.599 -99.200 -91.000 TRP 377 1.040 15.030 64.853 -0.223 -99.200 -91.000 TRP6 377 1.020 16.472 62.986 -0.051 -99.200 -91.000 TYR 379 0.840 13.878 67.843 7.353 -99.200 -91.000 TYR 391 0.840 4.661 61.046 22.398 -99.200 -91.000 TRP 402 1.040 19.044 62.721 18.759 -99.200 -91.000 TRP6 402 1.020 17.627 63.963 17.334 -99.200 -91.000 TRP 403 1.040 20.568 55.574 11.827 -99.200 -91.000 TRP6 403 1.020 22.045 53.863 12.521 -99.200 -91.000 PHE 421 1.000 15.387 65.110 26.844 -99.200 -91.000