============================================================================= 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 -8.081 52.054 -18.345 -99.200 -91.000 TYR 26 0.840 -7.551 56.549 -13.362 -99.200 -91.000 TYR 43 0.840 2.073 68.500 -5.486 -99.200 -91.000 PHE 46 1.000 -10.842 65.730 -12.200 -99.200 -91.000 PHE 49 1.000 -1.547 63.340 -19.524 -99.200 -91.000 TRP 51 1.040 0.976 62.245 -10.341 -99.200 -91.000 TRP6 51 1.020 1.381 59.924 -10.029 -99.200 -91.000 TRP 58 1.040 -0.175 56.267 -13.127 -99.200 -91.000 TRP6 58 1.020 -2.525 56.359 -13.379 -99.200 -91.000 PHE 61 1.000 1.902 49.891 -12.013 -99.200 -91.000 TYR 66 0.840 -1.550 45.000 -9.702 -99.200 -91.000 PHE 77 1.000 -5.815 71.256 -7.106 -99.200 -91.000 PHE 83 1.000 -2.337 71.329 2.250 -99.200 -91.000 HIS 86 0.900 4.431 67.182 5.864 -99.200 -91.000 TRP 99 1.040 -14.920 54.160 0.510 -99.200 -91.000 TRP6 99 1.020 -14.038 54.211 -1.684 -99.200 -91.000 TRP 105 1.040 -14.423 48.980 -6.439 -99.200 -91.000 TRP6 105 1.020 -12.370 49.979 -5.815 -99.200 -91.000 PHE 113 1.000 1.256 53.967 -8.480 -99.200 -91.000 TYR 117 0.840 2.208 66.234 0.799 -99.200 -91.000 TRP 123 1.040 8.343 55.962 3.987 -99.200 -91.000 TRP6 123 1.020 8.922 53.687 4.317 -99.200 -91.000 TYR 146 0.840 14.912 69.421 12.559 -99.200 -91.000 TRP 150 1.040 8.962 70.464 5.823 -99.200 -91.000 TRP6 150 1.020 8.723 71.329 3.626 -99.200 -91.000 TYR 151 0.840 14.107 73.634 10.617 -99.200 -91.000 TRP 165 1.040 5.693 71.534 -0.948 -99.200 -91.000 TRP6 165 1.020 4.236 71.654 0.908 -99.200 -91.000 PHE 188 1.000 -3.647 82.338 -8.975 -99.200 -91.000 TRP 219 1.040 2.986 73.191 8.107 -99.200 -91.000 TRP6 219 1.020 4.401 73.350 6.212 -99.200 -91.000 HIS 227 0.900 7.489 74.562 17.093 -99.200 -91.000 TRP 234 1.040 10.147 70.165 13.654 -99.200 -91.000 TRP6 234 1.020 9.374 70.254 11.423 -99.200 -91.000 PHE 240 1.000 14.671 56.310 10.541 -99.200 -91.000 TRP 256 1.040 23.525 58.614 -6.945 -99.200 -91.000 TRP6 256 1.020 23.643 57.425 -4.893 -99.200 -91.000 TYR 257 0.840 24.109 65.400 -8.065 -99.200 -91.000 PHE 260 1.000 11.541 65.047 -0.138 -99.200 -91.000 PHE 268 1.000 17.575 48.891 1.051 -99.200 -91.000 TRP 284 1.040 17.373 60.243 -12.340 -99.200 -91.000 TRP6 284 1.020 16.615 58.221 -11.358 -99.200 -91.000 HIS 286 0.900 11.662 66.177 -5.238 -99.200 -91.000 PHE 298 1.000 25.244 62.567 -14.080 -99.200 -91.000 TYR 304 0.840 11.987 57.400 -13.050 -99.200 -91.000 HIS 313 0.900 7.466 51.191 -8.962 -99.200 -91.000 PHE 316 1.000 7.749 45.849 -3.775 -99.200 -91.000 PHE 317 1.000 2.960 48.013 -6.315 -99.200 -91.000 HIS 320 0.900 6.398 41.602 -1.475 -99.200 -91.000 PHE 337 1.000 24.123 56.653 -14.152 -99.200 -91.000 TRP 344 1.040 20.983 52.801 -14.714 -99.200 -91.000 TRP6 344 1.020 19.873 53.503 -12.744 -99.200 -91.000 TRP 350 1.040 22.532 52.622 1.105 -99.200 -91.000 TRP6 350 1.020 24.049 53.662 -0.395 -99.200 -91.000 TYR 357 0.840 31.459 53.180 6.112 -99.200 -91.000 PHE 360 1.000 40.753 59.547 0.765 -99.200 -91.000 TYR 361 0.840 43.550 61.429 8.590 -99.200 -91.000 TYR 390 0.840 35.881 80.156 6.812 -99.200 -91.000 TYR 392 0.840 28.548 83.159 7.673 -99.200 -91.000 PHE 407 1.000 9.999 73.488 -4.543 -99.200 -91.000 HIS 408 0.900 18.544 79.649 -5.954 -99.200 -91.000 HIS 421 0.900 36.537 75.831 -7.194 -99.200 -91.000 TYR 429 0.840 41.131 72.055 3.318 -99.200 -91.000 PHE 449 1.000 39.796 67.444 15.759 -99.200 -91.000 PHE 459 1.000 32.972 76.084 11.374 -99.200 -91.000 PHE 467 1.000 34.222 65.416 -14.781 -99.200 -91.000 TYR 484 0.840 19.851 73.285 16.342 -99.200 -91.000 TYR 500 0.840 33.220 73.996 20.985 -99.200 -91.000 PHE 513 1.000 35.735 61.325 -6.496 -99.200 -91.000 HIS 517 0.900 37.605 62.773 -13.566 -99.200 -91.000 PHE 528 1.000 20.338 82.911 1.376 -99.200 -91.000 TYR 531 0.840 21.629 72.950 4.197 -99.200 -91.000 HIS 557 0.900 41.815 75.298 15.227 -99.200 -91.000 HIS 562 0.900 44.041 70.639 17.295 -99.200 -91.000 HIS 565 0.900 38.616 62.202 10.030 -99.200 -91.000