============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 3 0.840 15.405 -11.277 -7.751 -99.200 -91.000 PHE 5 1.000 21.701 -8.673 -8.981 -99.200 -91.000 HIS 7 0.900 18.829 -0.566 -15.657 -99.200 -91.000 TRP 18 1.040 26.680 6.657 -6.050 -99.200 -91.000 TRP6 18 1.020 27.749 6.773 -8.134 -99.200 -91.000 TRP 28 1.040 34.041 6.503 -1.435 -99.200 -91.000 TRP6 28 1.020 33.770 7.317 0.772 -99.200 -91.000 PHE 33 1.000 25.092 -4.933 -8.032 -99.200 -91.000 PHE 50 1.000 4.611 5.283 9.285 -99.200 -91.000 TYR 52 0.840 6.667 5.226 21.437 -99.200 -91.000 TYR 59 0.840 14.455 -8.828 13.779 -99.200 -91.000 TYR 60 0.840 13.254 -12.083 18.667 -99.200 -91.000 TRP 66 1.040 19.940 -15.152 6.194 -99.200 -91.000 TRP6 66 1.020 19.376 -14.856 3.926 -99.200 -91.000 HIS 71 0.900 25.277 -18.211 6.470 -99.200 -91.000 TRP 79 1.040 20.489 -19.378 22.081 -99.200 -91.000 TRP6 79 1.020 21.903 -20.717 20.732 -99.200 -91.000 PHE 82 1.000 15.839 -3.937 16.024 -99.200 -91.000 PHE 96 1.000 28.047 -7.314 28.006 -99.200 -91.000 TYR 110 0.840 33.784 -1.179 9.792 -99.200 -91.000 PHE 112 1.000 35.315 -4.290 14.228 -99.200 -91.000 TYR 113 0.840 41.488 0.100 14.252 -99.200 -91.000 TYR 130 0.840 50.656 -9.237 2.704 -99.200 -91.000 TYR 135 0.840 46.823 -9.503 5.570 -99.200 -91.000 TRP 139 1.040 46.684 -19.796 15.363 -99.200 -91.000 TRP6 139 1.020 44.423 -19.283 15.738 -99.200 -91.000 PHE 154 1.000 36.765 -14.243 14.769 -99.200 -91.000 HIS 158 0.900 40.116 -9.326 9.834 -99.200 -91.000 TYR 163 0.840 40.478 -16.682 6.186 -99.200 -91.000 TRP 165 1.040 38.144 -15.285 10.641 -99.200 -91.000 TRP6 165 1.020 40.455 -15.037 10.924 -99.200 -91.000 HIS 180 0.900 43.827 -17.352 28.335 -99.200 -91.000 HIS 190 0.900 31.684 -7.344 5.340 -99.200 -91.000 PHE 204 1.000 24.449 -18.896 15.491 -99.200 -91.000 TRP 208 1.040 26.025 -25.232 25.251 -99.200 -91.000 TRP6 208 1.020 25.482 -23.060 25.938 -99.200 -91.000 TRP 213 1.040 32.979 -17.712 28.673 -99.200 -91.000 TRP6 213 1.020 33.718 -16.090 30.210 -99.200 -91.000 PHE 223 1.000 19.227 -9.698 1.881 -99.200 -91.000 HIS 229 0.900 20.427 3.542 11.192 -99.200 -91.000 PHE 248 1.000 22.113 -4.571 22.089 -99.200 -91.000 PHE 249 1.000 14.815 -1.946 24.697 -99.200 -91.000 TYR 268 0.840 18.150 -11.588 8.151 -99.200 -91.000 HIS 272 0.900 16.852 -17.851 1.938 -99.200 -91.000 TRP 274 1.040 18.604 -8.968 -5.010 -99.200 -91.000 TRP6 274 1.020 20.318 -8.360 -3.541 -99.200 -91.000 PHE 286 1.000 35.738 -9.712 -5.289 -99.200 -91.000 TYR 288 0.840 36.991 -7.081 -16.482 -99.200 -91.000 PHE 292 1.000 42.108 -4.343 -16.828 -99.200 -91.000 TYR 309 0.840 29.837 -5.067 -0.849 -99.200 -91.000 TRP 312 1.040 43.894 -5.846 2.243 -99.200 -91.000 TRP6 312 1.020 43.487 -3.649 3.033 -99.200 -91.000 PHE 324 1.000 47.574 4.271 -6.523 -99.200 -91.000 TYR 327 0.840 48.708 9.268 -9.586 -99.200 -91.000 TYR 342 0.840 40.026 -0.301 6.002 -99.200 -91.000 HIS 347 0.900 52.199 0.955 5.839 -99.200 -91.000 PHE 349 1.000 47.860 -4.954 1.565 -99.200 -91.000