============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 13 1.000 42.892 7.153 21.638 -99.200 -91.000 TRP 27 1.040 58.019 4.460 8.353 -99.200 -91.000 TRP6 27 1.020 57.610 2.259 7.572 -99.200 -91.000 PHE 28 1.000 53.224 7.961 3.014 -99.200 -91.000 HIS 46 0.900 51.100 -8.706 25.916 -99.200 -91.000 TYR 58 0.840 51.800 -9.213 16.080 -99.200 -91.000 PHE 59 1.000 55.662 -1.407 19.966 -99.200 -91.000 PHE 94 1.000 40.060 1.366 21.425 -99.200 -91.000 HIS 95 0.900 38.845 -7.250 19.236 -99.200 -91.000 PHE 97 1.000 37.414 13.308 25.699 -99.200 -91.000 TRP 99 1.040 31.833 12.138 14.055 -99.200 -91.000 TRP6 99 1.020 33.902 13.147 13.492 -99.200 -91.000 HIS 101 0.900 32.952 17.178 23.925 -99.200 -91.000 PHE 111 1.000 36.545 8.159 15.110 -99.200 -91.000 PHE 117 1.000 32.489 -9.191 10.463 -99.200 -91.000 TYR 123 0.840 28.302 -12.309 9.799 -99.200 -91.000 TYR 129 0.840 41.799 -11.536 17.340 -99.200 -91.000 PHE 145 1.000 45.917 -27.652 -4.962 -99.200 -91.000 TRP 146 1.040 40.502 -30.025 -7.443 -99.200 -91.000 TRP6 146 1.020 42.270 -28.877 -8.506 -99.200 -91.000 HIS 164 0.900 41.770 -1.701 0.866 -99.200 -91.000 HIS 175 0.900 35.688 16.316 0.855 -99.200 -91.000 TYR 210 0.840 30.918 -22.786 -19.987 -99.200 -91.000 TYR 214 0.840 37.953 -20.498 -11.765 -99.200 -91.000 TYR 217 0.840 35.528 -25.728 -20.483 -99.200 -91.000 PHE 222 1.000 33.326 -25.004 -13.644 -99.200 -91.000 TRP 240 1.040 49.792 -26.335 -11.403 -99.200 -91.000 TRP6 240 1.020 47.500 -26.012 -10.887 -99.200 -91.000 TRP 247 1.040 60.090 -32.400 -6.403 -99.200 -91.000 TRP6 247 1.020 58.440 -33.809 -5.436 -99.200 -91.000 TYR 254 0.840 57.280 -26.860 -4.993 -99.200 -91.000 TYR 256 0.840 51.877 -19.030 -11.155 -99.200 -91.000 PHE 257 1.000 56.261 -21.863 -17.945 -99.200 -91.000 TRP 264 1.040 51.704 -22.033 -28.103 -99.200 -91.000 TRP6 264 1.020 51.901 -23.282 -26.110 -99.200 -91.000 TRP 276 1.040 53.278 -29.479 -28.311 -99.200 -91.000 TRP6 276 1.020 53.569 -29.380 -25.965 -99.200 -91.000 TYR 282 0.840 49.756 -29.463 -27.803 -99.200 -91.000 HIS 286 0.900 38.081 -23.012 -27.773 -99.200 -91.000 HIS 291 0.900 45.876 -30.065 -24.999 -99.200 -91.000 PHE 293 1.000 45.657 -28.555 -14.510 -99.200 -91.000 PHE 296 1.000 50.137 -25.062 -16.490 -99.200 -91.000 TYR 302 0.840 64.248 -26.610 -18.087 -99.200 -91.000 HIS 309 0.900 67.010 -18.550 -6.920 -99.200 -91.000 TYR 314 0.840 66.128 -22.715 -21.161 -99.200 -91.000 PHE 318 1.000 63.987 -19.747 -24.850 -99.200 -91.000 TYR 353 0.840 63.214 -3.500 14.232 -99.200 -91.000 PHE 361 1.000 56.127 8.570 -1.926 -99.200 -91.000 PHE 364 1.000 58.749 11.192 1.764 -99.200 -91.000 HIS 377 0.900 58.724 9.177 22.356 -99.200 -91.000 TYR 387 0.840 48.892 19.327 31.206 -99.200 -91.000 HIS 398 0.900 49.491 5.590 36.553 -99.200 -91.000