============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TRP 13 1.040 24.224 -4.473 61.542 -99.200 -91.000 TRP6 13 1.020 22.504 -4.932 63.100 -99.200 -91.000 HIS 15 0.900 16.710 -2.599 65.843 -99.200 -91.000 TRP 16 1.040 13.884 1.811 61.728 -99.200 -91.000 TRP6 16 1.020 12.296 1.067 63.317 -99.200 -91.000 PHE 19 1.000 17.558 -8.120 61.373 -99.200 -91.000 PHE 38 1.000 20.359 -5.415 68.734 -99.200 -91.000 TRP 50 1.040 30.900 -7.474 58.693 -99.200 -91.000 TRP6 50 1.020 30.369 -6.350 56.682 -99.200 -91.000 TYR 55 0.840 31.345 -0.860 58.190 -99.200 -91.000 TYR 57 0.840 30.869 3.759 68.234 -99.200 -91.000 TRP 64 1.040 16.198 0.185 73.684 -99.200 -91.000 TRP6 64 1.020 16.451 0.275 76.037 -99.200 -91.000 PHE 82 1.000 17.111 -6.480 73.777 -99.200 -91.000 HIS 84 0.900 20.589 -13.978 79.979 -99.200 -91.000 TYR 92 0.840 28.555 -11.981 73.510 -99.200 -91.000 HIS 94 0.900 31.512 -2.166 76.556 -99.200 -91.000 TYR 103 0.840 15.181 5.036 68.902 -99.200 -91.000 PHE 114 1.000 8.005 -0.495 72.680 -99.200 -91.000 PHE 118 1.000 8.741 16.874 78.573 -99.200 -91.000 TYR 120 0.840 10.526 9.842 83.440 -99.200 -91.000 TYR 121 0.840 15.020 15.344 78.103 -99.200 -91.000 PHE 128 1.000 20.020 5.423 77.614 -99.200 -91.000 TRP 131 1.040 21.918 -0.482 81.892 -99.200 -91.000 TRP6 131 1.020 20.028 0.071 80.582 -99.200 -91.000 PHE 138 1.000 17.274 12.100 73.389 -99.200 -91.000 TYR 142 0.840 4.352 9.682 69.230 -99.200 -91.000 TYR 153 0.840 17.135 16.070 69.583 -99.200 -91.000 HIS 155 0.900 17.821 18.382 81.029 -99.200 -91.000 TYR 169 0.840 22.889 13.946 72.089 -99.200 -91.000 TRP 173 1.040 17.839 20.689 67.403 -99.200 -91.000 TRP6 173 1.020 19.506 21.422 68.910 -99.200 -91.000 TYR 176 0.840 11.270 14.064 64.198 -99.200 -91.000 TRP 178 1.040 15.555 20.822 57.520 -99.200 -91.000 TRP6 178 1.020 15.459 22.661 56.041 -99.200 -91.000 PHE 180 1.000 6.590 26.273 63.313 -99.200 -91.000 TYR 185 0.840 21.848 22.200 59.692 -99.200 -91.000 TYR 191 0.840 23.925 22.505 73.059 -99.200 -91.000 HIS 194 0.900 26.693 10.392 64.342 -99.200 -91.000 TRP 195 1.040 23.973 17.655 61.749 -99.200 -91.000 TRP6 195 1.020 26.017 18.118 62.847 -99.200 -91.000 PHE 198 1.000 14.939 14.174 52.580 -99.200 -91.000 TRP 205 1.040 17.423 4.878 41.711 -99.200 -91.000 TRP6 205 1.020 19.573 5.740 42.213 -99.200 -91.000 TRP 214 1.040 16.237 17.959 51.996 -99.200 -91.000 TRP6 214 1.020 17.896 18.436 53.607 -99.200 -91.000 PHE 217 1.000 16.592 23.229 46.740 -99.200 -91.000 TRP 231 1.040 31.480 13.359 61.547 -99.200 -91.000 TRP6 231 1.020 33.167 14.179 60.108 -99.200 -91.000 PHE 242 1.000 15.607 -8.737 51.663 -99.200 -91.000 TRP 246 1.040 27.402 -4.191 41.787 -99.200 -91.000 TRP6 246 1.020 27.902 -4.676 44.048 -99.200 -91.000 TRP 256 1.040 25.270 7.068 53.103 -99.200 -91.000 TRP6 256 1.020 23.724 7.690 51.416 -99.200 -91.000 PHE 264 1.000 26.120 4.569 63.023 -99.200 -91.000 HIS 271 0.900 20.660 -15.513 56.812 -99.200 -91.000 TYR 298 0.840 32.291 20.812 46.614 -99.200 -91.000 PHE 306 1.000 26.037 11.522 32.030 -99.200 -91.000 TRP 309 1.040 27.014 14.558 43.916 -99.200 -91.000 TRP6 309 1.020 26.080 14.890 46.068 -99.200 -91.000 TRP 318 1.040 39.098 17.817 45.358 -99.200 -91.000 TRP6 318 1.020 40.826 19.379 45.686 -99.200 -91.000 TYR 334 0.840 29.894 14.191 32.791 -99.200 -91.000 PHE 352 1.000 48.006 7.105 38.040 -99.200 -91.000 PHE 365 1.000 51.375 9.861 36.018 -99.200 -91.000 TYR 366 0.840 43.100 11.206 32.665 -99.200 -91.000 TRP 368 1.040 44.634 22.950 35.263 -99.200 -91.000 TRP6 368 1.020 44.280 25.028 34.199 -99.200 -91.000 HIS 375 0.900 31.398 4.733 27.479 -99.200 -91.000