============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 5 0.840 -7.919 51.954 -18.402 -99.200 -91.000 TYR 26 0.840 -7.406 56.392 -13.340 -99.200 -91.000 TYR 43 0.840 2.103 68.211 -5.461 -99.200 -91.000 PHE 46 1.000 -10.766 65.434 -12.083 -99.200 -91.000 PHE 49 1.000 -1.509 63.253 -19.453 -99.200 -91.000 TRP 51 1.040 1.037 62.046 -10.319 -99.200 -91.000 TRP6 51 1.020 1.393 59.709 -10.111 -99.200 -91.000 TRP 58 1.040 -0.021 55.964 -13.206 -99.200 -91.000 TRP6 58 1.020 -2.374 56.042 -13.427 -99.200 -91.000 PHE 61 1.000 2.008 49.729 -12.201 -99.200 -91.000 TYR 66 0.840 -1.461 44.830 -9.860 -99.200 -91.000 PHE 77 1.000 -5.992 70.962 -7.141 -99.200 -91.000 PHE 83 1.000 -2.210 70.798 2.026 -99.200 -91.000 HIS 86 0.900 4.405 67.032 5.637 -99.200 -91.000 TRP 99 1.040 -14.779 53.839 0.528 -99.200 -91.000 TRP6 99 1.020 -13.973 53.863 -1.697 -99.200 -91.000 TRP 105 1.040 -14.278 48.689 -6.486 -99.200 -91.000 TRP6 105 1.020 -12.222 49.692 -5.889 -99.200 -91.000 PHE 113 1.000 1.407 53.827 -8.670 -99.200 -91.000 TYR 117 0.840 2.041 65.958 0.751 -99.200 -91.000 TRP 123 1.040 8.328 55.946 3.731 -99.200 -91.000 TRP6 123 1.020 8.908 53.677 4.090 -99.200 -91.000 TYR 146 0.840 14.643 69.173 12.267 -99.200 -91.000 TRP 150 1.040 8.915 70.229 5.336 -99.200 -91.000 TRP6 150 1.020 8.723 71.161 3.165 -99.200 -91.000 TYR 151 0.840 13.984 73.432 10.357 -99.200 -91.000 TRP 165 1.040 5.660 71.490 -1.536 -99.200 -91.000 TRP6 165 1.020 4.272 71.368 0.383 -99.200 -91.000 PHE 188 1.000 -3.587 81.964 -9.082 -99.200 -91.000 TRP 219 1.040 2.978 73.122 7.636 -99.200 -91.000 TRP6 219 1.020 4.455 73.240 5.786 -99.200 -91.000 HIS 227 0.900 7.188 74.339 16.523 -99.200 -91.000 TRP 234 1.040 9.924 69.980 13.153 -99.200 -91.000 TRP6 234 1.020 9.203 70.061 10.905 -99.200 -91.000 PHE 240 1.000 14.557 56.179 10.254 -99.200 -91.000 TRP 256 1.040 23.651 58.527 -7.049 -99.200 -91.000 TRP6 256 1.020 23.720 57.334 -5.004 -99.200 -91.000 TYR 257 0.840 24.227 65.300 -8.190 -99.200 -91.000 PHE 260 1.000 11.718 64.546 -0.147 -99.200 -91.000 PHE 268 1.000 17.601 48.787 0.819 -99.200 -91.000 TRP 284 1.040 17.449 60.175 -12.423 -99.200 -91.000 TRP6 284 1.020 16.718 58.153 -11.430 -99.200 -91.000 HIS 286 0.900 11.654 65.990 -5.346 -99.200 -91.000 PHE 298 1.000 25.336 62.483 -14.024 -99.200 -91.000 TYR 304 0.840 12.061 57.309 -13.149 -99.200 -91.000 HIS 313 0.900 7.555 51.045 -9.171 -99.200 -91.000 PHE 316 1.000 7.924 45.758 -3.997 -99.200 -91.000 PHE 317 1.000 3.062 47.845 -6.567 -99.200 -91.000 HIS 320 0.900 6.551 41.476 -1.767 -99.200 -91.000 PHE 337 1.000 24.213 56.597 -14.170 -99.200 -91.000 TRP 344 1.040 21.113 52.666 -14.810 -99.200 -91.000 TRP6 344 1.020 19.999 53.386 -12.846 -99.200 -91.000 TRP 350 1.040 22.572 52.481 0.971 -99.200 -91.000 TRP6 350 1.020 24.091 53.517 -0.522 -99.200 -91.000 TYR 357 0.840 31.389 53.048 6.023 -99.200 -91.000 PHE 360 1.000 40.685 59.470 0.790 -99.200 -91.000 TYR 361 0.840 43.401 61.320 8.666 -99.200 -91.000 TYR 390 0.840 35.777 79.914 6.903 -99.200 -91.000 TYR 392 0.840 28.405 82.871 7.701 -99.200 -91.000 PHE 407 1.000 9.882 73.660 -5.077 -99.200 -91.000 HIS 408 0.900 18.711 79.491 -5.982 -99.200 -91.000 HIS 421 0.900 36.593 75.666 -7.026 -99.200 -91.000 TYR 429 0.840 41.015 71.818 3.416 -99.200 -91.000 PHE 449 1.000 39.550 67.171 15.805 -99.200 -91.000 PHE 459 1.000 32.738 75.768 11.411 -99.200 -91.000 PHE 467 1.000 34.271 65.317 -14.632 -99.200 -91.000 TYR 484 0.840 19.621 72.998 16.118 -99.200 -91.000 TYR 500 0.840 32.887 73.628 20.999 -99.200 -91.000 PHE 513 1.000 35.751 61.213 -6.459 -99.200 -91.000 HIS 517 0.900 37.667 62.707 -13.503 -99.200 -91.000 PHE 528 1.000 20.363 82.748 1.278 -99.200 -91.000 TYR 531 0.840 21.484 72.670 4.073 -99.200 -91.000 HIS 557 0.900 41.628 75.025 15.320 -99.200 -91.000 HIS 562 0.900 43.720 70.357 17.487 -99.200 -91.000 HIS 565 0.900 38.461 62.009 10.005 -99.200 -91.000