============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TYR 11 0.840 46.276 23.313 20.106 -99.200 -91.000 TYR 14 0.840 50.094 27.884 14.633 -99.200 -91.000 TRP 28 1.040 67.057 42.172 14.495 -99.200 -91.000 TRP6 28 1.020 64.898 41.443 13.854 -99.200 -91.000 PHE 31 1.000 61.805 38.163 17.168 -99.200 -91.000 TRP 37 1.040 59.560 32.944 28.348 -99.200 -91.000 TRP6 37 1.020 59.796 31.267 30.000 -99.200 -91.000 PHE 43 1.000 52.782 30.838 22.557 -99.200 -91.000 TYR 44 0.840 55.258 23.816 14.722 -99.200 -91.000 PHE 50 1.000 57.260 39.043 7.261 -99.200 -91.000 TRP 51 1.040 52.494 45.633 8.453 -99.200 -91.000 TRP6 51 1.020 50.172 45.353 8.791 -99.200 -91.000 TRP 52 1.040 51.465 45.833 -1.611 -99.200 -91.000 TRP6 52 1.020 49.362 46.127 -2.655 -99.200 -91.000 PHE 63 1.000 57.795 43.468 -5.607 -99.200 -91.000 PHE 65 1.000 59.792 40.859 -1.222 -99.200 -91.000 TYR 67 0.840 60.835 43.631 9.904 -99.200 -91.000 PHE 71 1.000 59.691 38.157 12.295 -99.200 -91.000 HIS 89 0.900 45.723 43.781 6.716 -99.200 -91.000 TRP 106 1.040 53.167 52.099 -5.611 -99.200 -91.000 TRP6 106 1.020 52.397 50.165 -6.737 -99.200 -91.000 TRP 108 1.040 45.357 54.261 -2.795 -99.200 -91.000 TRP6 108 1.020 43.467 52.868 -2.531 -99.200 -91.000 TYR 117 0.840 37.441 55.362 -4.009 -99.200 -91.000 PHE 118 1.000 36.125 48.046 0.146 -99.200 -91.000 TYR 142 0.840 45.873 41.403 -3.247 -99.200 -91.000 TYR 146 0.840 49.472 36.728 -2.794 -99.200 -91.000 PHE 149 1.000 56.790 36.759 1.723 -99.200 -91.000 TYR 156 0.840 65.751 33.426 5.347 -99.200 -91.000 TYR 175 0.840 31.684 43.731 0.781 -99.200 -91.000 TYR 178 0.840 33.797 45.299 11.877 -99.200 -91.000 TYR 186 0.840 31.153 45.799 20.617 -99.200 -91.000 PHE 192 1.000 23.883 46.005 3.522 -99.200 -91.000 TYR 195 0.840 25.297 52.002 -0.695 -99.200 -91.000 PHE 198 1.000 34.300 48.627 -11.132 -99.200 -91.000 PHE 203 1.000 22.399 44.672 -7.043 -99.200 -91.000 TRP 206 1.040 25.409 38.783 -9.852 -99.200 -91.000 TRP6 206 1.020 23.419 38.589 -8.592 -99.200 -91.000 TYR 211 0.840 16.448 37.651 -11.906 -99.200 -91.000 TRP 221 1.040 14.751 41.516 -7.942 -99.200 -91.000 TRP6 221 1.020 16.134 43.394 -8.348 -99.200 -91.000 PHE 240 1.000 18.793 44.532 2.059 -99.200 -91.000 TYR 245 0.840 15.918 40.168 6.787 -99.200 -91.000 TYR 249 0.840 16.992 45.034 -3.836 -99.200 -91.000 TYR 253 0.840 22.872 44.711 -1.818 -99.200 -91.000 TRP 256 1.040 26.947 41.876 -7.005 -99.200 -91.000 TRP6 256 1.020 27.277 43.863 -5.768 -99.200 -91.000 TYR 257 0.840 27.747 43.706 0.745 -99.200 -91.000 HIS 264 0.900 39.713 39.426 -2.404 -99.200 -91.000 HIS 273 0.900 46.863 26.539 -2.876 -99.200 -91.000 PHE 276 1.000 53.051 32.355 -1.542 -99.200 -91.000 PHE 280 1.000 58.034 29.631 0.420 -99.200 -91.000 HIS 292 0.900 31.280 39.977 19.394 -99.200 -91.000 TRP 293 1.040 29.052 44.541 16.211 -99.200 -91.000 TRP6 293 1.020 31.218 43.663 15.867 -99.200 -91.000 TYR 295 0.840 24.310 35.086 15.937 -99.200 -91.000 HIS 302 0.900 22.268 36.584 12.195 -99.200 -91.000 TYR 310 0.840 31.941 37.620 7.453 -99.200 -91.000 TYR 313 0.840 28.632 33.305 9.198 -99.200 -91.000 HIS 315 0.900 27.181 30.261 -1.915 -99.200 -91.000 PHE 320 1.000 37.823 30.941 3.568 -99.200 -91.000 PHE 329 1.000 34.620 33.046 13.640 -99.200 -91.000 TYR 340 0.840 18.890 48.321 24.248 -99.200 -91.000 TYR 343 0.840 19.481 42.980 20.989 -99.200 -91.000 TYR 378 0.840 45.585 32.396 28.743 -99.200 -91.000 PHE 386 1.000 43.055 22.133 23.629 -99.200 -91.000 TYR 388 0.840 32.378 23.044 19.510 -99.200 -91.000 PHE 390 1.000 38.465 26.052 16.616 -99.200 -91.000 PHE 393 1.000 44.174 30.553 20.822 -99.200 -91.000 TYR 398 0.840 57.023 39.212 21.232 -99.200 -91.000 TYR 403 0.840 57.436 42.513 27.090 -99.200 -91.000 PHE 411 1.000 49.331 29.814 25.131 -99.200 -91.000 TYR 438 0.840 29.926 7.895 24.734 -99.200 -91.000 TRP 449 1.040 35.176 16.667 35.737 -99.200 -91.000 TRP6 449 1.020 35.751 14.376 35.845 -99.200 -91.000 TYR 454 0.840 31.863 20.175 24.684 -99.200 -91.000 TYR 459 0.840 35.481 3.157 19.019 -99.200 -91.000 TYR 460 0.840 32.697 -6.000 24.309 -99.200 -91.000 HIS 463 0.900 39.076 -11.244 19.355 -99.200 -91.000 TRP 467 1.040 33.120 -1.627 27.016 -99.200 -91.000 TRP6 467 1.020 31.787 -0.716 25.289 -99.200 -91.000 PHE 481 1.000 41.222 8.452 32.890 -99.200 -91.000 PHE 484 1.000 29.948 9.075 30.403 -99.200 -91.000 TRP 495 1.040 28.926 8.934 36.422 -99.200 -91.000 TRP6 495 1.020 30.341 10.418 35.248 -99.200 -91.000 TRP 502 1.040 48.831 8.229 32.689 -99.200 -91.000 TRP6 502 1.020 48.191 7.556 30.519 -99.200 -91.000 HIS 512 0.900 44.983 5.086 33.538 -99.200 -91.000 TRP 516 1.040 31.917 -0.164 36.450 -99.200 -91.000 TRP6 516 1.020 31.488 1.608 34.951 -99.200 -91.000