============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 22 1.000 27.943 3.629 48.544 -99.200 -91.000 TRP 25 1.040 32.581 -4.111 53.440 -99.200 -91.000 TRP6 25 1.020 31.216 -4.201 51.504 -99.200 -91.000 PHE 27 1.000 41.695 -4.404 53.620 -99.200 -91.000 PHE 37 1.000 35.403 -7.607 53.105 -99.200 -91.000 TYR 40 0.840 25.397 -13.545 52.438 -99.200 -91.000 TYR 56 0.840 26.968 -5.576 45.463 -99.200 -91.000 TYR 67 0.840 21.235 -4.042 51.604 -99.200 -91.000 TRP 87 1.040 22.293 5.389 57.340 -99.200 -91.000 TRP6 87 1.020 23.950 7.072 57.165 -99.200 -91.000 TYR 91 0.840 20.093 14.354 56.860 -99.200 -91.000 HIS 92 0.900 22.043 7.825 62.264 -99.200 -91.000 TYR 110 0.840 25.184 31.517 78.987 -99.200 -91.000 TYR 112 0.840 25.212 26.423 76.594 -99.200 -91.000 TYR 128 0.840 35.697 5.432 66.025 -99.200 -91.000 TRP 134 1.040 26.100 20.731 73.955 -99.200 -91.000 TRP6 134 1.020 24.430 21.123 72.323 -99.200 -91.000 TYR 147 0.840 32.198 38.422 84.385 -99.200 -91.000 TYR 156 0.840 24.408 13.809 72.569 -99.200 -91.000 TRP 164 1.040 29.564 10.721 79.480 -99.200 -91.000 TRP6 164 1.020 30.951 12.506 78.765 -99.200 -91.000 HIS 177 0.900 42.548 30.261 70.158 -99.200 -91.000 TYR 178 0.840 39.983 30.882 77.169 -99.200 -91.000 PHE 181 1.000 36.345 17.990 72.775 -99.200 -91.000 TYR 184 0.840 44.115 7.333 71.064 -99.200 -91.000 TYR 217 0.840 39.911 30.633 92.466 -99.200 -91.000 TYR 230 0.840 41.819 21.480 90.607 -99.200 -91.000 PHE 234 1.000 36.074 14.765 83.452 -99.200 -91.000 PHE 247 1.000 46.863 22.280 82.130 -99.200 -91.000 TRP 257 1.040 52.321 31.993 80.913 -99.200 -91.000 TRP6 257 1.020 52.972 29.909 80.003 -99.200 -91.000 TYR 261 0.840 45.660 41.501 77.074 -99.200 -91.000 PHE 268 1.000 45.270 26.620 78.564 -99.200 -91.000 TYR 274 0.840 49.772 5.301 69.835 -99.200 -91.000 TYR 288 0.840 49.284 29.431 70.440 -99.200 -91.000 TYR 289 0.840 49.849 34.513 70.016 -99.200 -91.000 TYR 297 0.840 50.260 15.563 82.202 -99.200 -91.000 PHE 299 1.000 43.758 6.935 83.300 -99.200 -91.000 TRP 308 1.040 58.396 14.089 77.223 -99.200 -91.000 TRP6 308 1.020 57.378 15.875 76.050 -99.200 -91.000 PHE 320 1.000 63.756 24.287 70.897 -99.200 -91.000 HIS 326 0.900 45.897 30.920 66.681 -99.200 -91.000 PHE 343 1.000 53.562 24.253 70.399 -99.200 -91.000 HIS 350 0.900 61.672 9.462 71.496 -99.200 -91.000 TYR 356 0.840 62.154 21.189 62.999 -99.200 -91.000 HIS 362 0.900 50.131 32.276 65.874 -99.200 -91.000 HIS 367 0.900 47.022 21.635 55.898 -99.200 -91.000 PHE 381 1.000 51.517 25.246 52.559 -99.200 -91.000 HIS 384 0.900 55.347 30.518 58.855 -99.200 -91.000 TYR 391 0.840 61.079 31.578 52.934 -99.200 -91.000 PHE 395 1.000 56.267 21.047 50.755 -99.200 -91.000 TRP 405 1.040 58.292 24.416 48.255 -99.200 -91.000 TRP6 405 1.020 56.296 25.691 48.289 -99.200 -91.000 TYR 408 0.840 57.830 39.563 51.433 -99.200 -91.000 TYR 425 0.840 51.839 20.614 38.279 -99.200 -91.000 TRP 431 1.040 44.381 26.065 48.444 -99.200 -91.000 TRP6 431 1.020 44.095 23.714 48.295 -99.200 -91.000 TYR 437 0.840 52.872 28.625 45.605 -99.200 -91.000 PHE 454 1.000 38.502 20.592 58.612 -99.200 -91.000 TRP 457 1.040 41.468 11.475 50.504 -99.200 -91.000 TRP6 457 1.020 42.749 11.468 52.495 -99.200 -91.000 TRP 458 1.040 31.469 13.549 49.186 -99.200 -91.000 TRP6 458 1.020 30.489 12.861 51.236 -99.200 -91.000 TRP 475 1.040 42.059 22.459 41.439 -99.200 -91.000 TRP6 475 1.020 41.653 24.786 41.397 -99.200 -91.000 TYR 477 0.840 43.218 17.337 36.812 -99.200 -91.000 TRP 511 1.040 38.752 4.428 50.183 -99.200 -91.000 TRP6 511 1.020 39.508 6.516 49.353 -99.200 -91.000 TRP 517 1.040 28.829 20.387 57.942 -99.200 -91.000 TRP6 517 1.020 28.881 19.229 55.875 -99.200 -91.000 TYR 528 0.840 24.902 15.621 55.303 -99.200 -91.000 HIS 536 0.900 41.119 3.588 43.550 -99.200 -91.000 TYR 539 0.840 44.798 -2.491 55.481 -99.200 -91.000 HIS 543 0.900 41.889 -0.277 62.481 -99.200 -91.000 TYR 547 0.840 41.817 10.141 58.941 -99.200 -91.000 TRP 553 1.040 46.311 16.457 65.750 -99.200 -91.000 TRP6 553 1.020 45.652 17.415 63.676 -99.200 -91.000 TYR 558 0.840 41.785 30.162 65.434 -99.200 -91.000 HIS 563 0.900 47.178 16.440 55.662 -99.200 -91.000 PHE 566 1.000 48.208 5.686 53.679 -99.200 -91.000 PHE 567 1.000 50.685 10.868 47.193 -99.200 -91.000 TYR 581 0.840 49.066 -3.580 70.932 -99.200 -91.000