============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 16 0.840 55.904 50.789 52.313 -99.200 -91.000 PHE 24 1.000 58.423 27.279 43.287 -99.200 -91.000 HIS 27 0.900 67.690 26.466 52.013 -99.200 -91.000 HIS 30 0.900 61.673 26.191 54.830 -99.200 -91.000 PHE 31 1.000 63.737 31.396 59.302 -99.200 -91.000 PHE 36 1.000 54.161 37.425 52.567 -99.200 -91.000 HIS 40 0.900 43.430 39.594 58.206 -99.200 -91.000 TRP 56 1.040 55.751 35.493 31.647 -99.200 -91.000 TRP6 56 1.020 55.908 37.585 30.553 -99.200 -91.000 TYR 61 0.840 46.479 41.117 41.467 -99.200 -91.000 TYR 63 0.840 48.398 46.332 30.762 -99.200 -91.000 TRP 74 1.040 60.005 35.683 43.251 -99.200 -91.000 TRP6 74 1.020 58.146 34.469 42.462 -99.200 -91.000 HIS 75 0.900 65.143 28.283 48.035 -99.200 -91.000 HIS 83 0.900 67.520 37.012 35.395 -99.200 -91.000 HIS 98 0.900 58.993 40.086 40.771 -99.200 -91.000 TRP 119 1.040 73.409 41.024 44.925 -99.200 -91.000 TRP6 119 1.020 73.918 43.262 44.424 -99.200 -91.000 PHE 122 1.000 67.285 39.469 39.156 -99.200 -91.000 HIS 143 0.900 59.789 54.921 51.791 -99.200 -91.000 PHE 146 1.000 55.357 48.045 47.429 -99.200 -91.000 HIS 152 0.900 53.559 58.776 36.212 -99.200 -91.000 TYR 158 0.840 66.012 40.578 43.055 -99.200 -91.000 PHE 163 1.000 68.377 31.187 54.965 -99.200 -91.000 HIS 188 0.900 46.660 71.306 36.856 -99.200 -91.000 PHE 245 1.000 36.508 57.847 20.948 -99.200 -91.000 HIS 249 0.900 32.166 58.230 19.096 -99.200 -91.000 PHE 258 1.000 54.446 44.396 14.359 -99.200 -91.000 TRP 261 1.040 41.507 47.426 15.151 -99.200 -91.000 TRP6 261 1.020 39.410 48.261 15.812 -99.200 -91.000 PHE 273 1.000 48.131 68.989 15.824 -99.200 -91.000 TRP 284 1.040 58.836 45.184 17.516 -99.200 -91.000 TRP6 284 1.020 58.606 42.886 17.951 -99.200 -91.000 TYR 290 0.840 62.934 53.383 16.786 -99.200 -91.000 PHE 297 1.000 55.230 64.195 17.345 -99.200 -91.000 HIS 299 0.900 55.376 62.516 22.663 -99.200 -91.000 PHE 310 1.000 63.662 57.735 15.580 -99.200 -91.000 TYR 311 0.840 58.844 58.966 15.204 -99.200 -91.000 PHE 312 1.000 64.725 65.747 17.293 -99.200 -91.000 PHE 324 1.000 47.468 69.348 26.589 -99.200 -91.000 PHE 338 1.000 35.180 74.617 19.451 -99.200 -91.000 TYR 343 0.840 30.177 62.387 16.630 -99.200 -91.000 PHE 349 1.000 31.147 61.304 11.043 -99.200 -91.000 PHE 355 1.000 41.090 56.932 5.774 -99.200 -91.000 TRP 359 1.040 39.520 47.273 10.891 -99.200 -91.000 TRP6 359 1.020 41.315 45.805 10.442 -99.200 -91.000 TRP 362 1.040 40.948 42.483 5.124 -99.200 -91.000 TRP6 362 1.020 41.896 41.808 7.183 -99.200 -91.000 PHE 377 1.000 40.994 39.039 11.734 -99.200 -91.000 HIS 400 0.900 49.200 33.534 18.857 -99.200 -91.000 PHE 405 1.000 47.622 43.333 19.845 -99.200 -91.000 PHE 429 1.000 47.053 28.737 31.287 -99.200 -91.000 PHE 445 1.000 35.652 35.585 26.745 -99.200 -91.000 TYR 454 0.840 54.362 21.997 23.226 -99.200 -91.000 TYR 455 0.840 58.035 29.583 25.746 -99.200 -91.000 HIS 456 0.900 55.589 30.384 31.215 -99.200 -91.000 PHE 457 1.000 51.520 22.003 28.973 -99.200 -91.000 PHE 460 1.000 45.184 24.580 31.514 -99.200 -91.000 HIS 466 0.900 44.856 29.311 44.281 -99.200 -91.000 PHE 475 1.000 43.388 31.254 18.158 -99.200 -91.000 TYR 480 0.840 57.969 27.346 17.778 -99.200 -91.000 TRP 484 1.040 55.826 26.163 7.688 -99.200 -91.000 TRP6 484 1.020 54.428 26.730 5.892 -99.200 -91.000 HIS 489 0.900 59.095 37.469 1.800 -99.200 -91.000 PHE 491 1.000 66.355 32.873 5.353 -99.200 -91.000 TRP 496 1.040 66.689 25.439 13.470 -99.200 -91.000 TRP6 496 1.020 68.030 26.870 14.796 -99.200 -91.000 PHE 499 1.000 55.184 23.476 17.807 -99.200 -91.000 TRP 504 1.040 47.695 21.576 22.675 -99.200 -91.000 TRP6 504 1.020 49.022 22.188 24.525 -99.200 -91.000 PHE 511 1.000 47.826 20.059 34.503 -99.200 -91.000 TYR 514 0.840 34.376 22.079 28.427 -99.200 -91.000 TYR 578 0.840 90.171 38.376 10.071 -99.200 -91.000 HIS 585 0.900 100.656 36.291 6.932 -99.200 -91.000