============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 46.932 1.033 48.467 -99.200 -91.000 PHE 2 1.000 38.701 4.230 46.524 -99.200 -91.000 TYR 12 0.840 39.637 10.845 57.786 -99.200 -91.000 TYR 17 0.840 26.000 17.797 61.752 -99.200 -91.000 PHE 22 1.000 23.892 10.116 68.190 -99.200 -91.000 PHE 25 1.000 16.283 9.946 66.820 -99.200 -91.000 TRP 26 1.040 20.150 7.198 68.358 -99.200 -91.000 TRP6 26 1.020 19.012 5.645 67.002 -99.200 -91.000 PHE 36 1.000 4.268 -0.816 70.862 -99.200 -91.000 PHE 42 1.000 13.948 -17.664 70.471 -99.200 -91.000 HIS 48 0.900 15.726 -32.326 53.498 -99.200 -91.000 TYR 55 0.840 15.075 -23.900 68.010 -99.200 -91.000 PHE 59 1.000 13.518 -9.440 66.635 -99.200 -91.000 TYR 62 0.840 10.166 2.534 64.968 -99.200 -91.000 TRP 70 1.040 16.436 -18.268 58.753 -99.200 -91.000 TRP6 70 1.020 14.313 -19.294 58.567 -99.200 -91.000 TYR 87 0.840 22.616 -7.014 64.081 -99.200 -91.000 TYR 90 0.840 20.982 -1.075 50.312 -99.200 -91.000 PHE 96 1.000 15.589 -21.110 51.192 -99.200 -91.000 HIS 98 0.900 20.374 -23.716 52.542 -99.200 -91.000 TRP 100 1.040 21.901 -17.015 57.347 -99.200 -91.000 TRP6 100 1.020 23.116 -15.068 56.840 -99.200 -91.000 PHE 102 1.000 32.837 -19.075 60.223 -99.200 -91.000 TRP 103 1.040 29.633 -16.686 63.201 -99.200 -91.000 TRP6 103 1.020 31.702 -16.564 64.280 -99.200 -91.000 TYR 108 0.840 31.274 -18.590 68.918 -99.200 -91.000 PHE 111 1.000 17.834 -13.384 66.963 -99.200 -91.000 TRP 122 1.040 22.829 -9.744 49.095 -99.200 -91.000 TRP6 122 1.020 23.562 -11.357 50.651 -99.200 -91.000 TYR 130 0.840 5.094 -3.926 59.901 -99.200 -91.000 TYR 139 0.840 18.000 7.386 42.844 -99.200 -91.000 PHE 142 1.000 15.309 -1.193 51.024 -99.200 -91.000 TYR 153 0.840 17.647 7.404 57.157 -99.200 -91.000 TYR 154 0.840 15.162 0.650 55.901 -99.200 -91.000 TYR 155 0.840 19.747 2.047 57.048 -99.200 -91.000 PHE 159 1.000 21.196 2.055 62.536 -99.200 -91.000 PHE 172 1.000 17.185 -21.255 72.173 -99.200 -91.000 PHE 211 1.000 26.041 1.444 53.080 -99.200 -91.000 HIS 214 0.900 33.420 11.277 57.468 -99.200 -91.000 PHE 215 1.000 25.327 7.872 56.460 -99.200 -91.000 HIS 225 0.900 23.184 2.873 43.060 -99.200 -91.000 TYR 227 0.840 28.252 5.080 52.003 -99.200 -91.000 PHE 233 1.000 16.110 12.998 48.908 -99.200 -91.000 HIS 237 0.900 13.770 15.983 46.624 -99.200 -91.000 PHE 245 1.000 25.182 15.271 53.577 -99.200 -91.000 TYR 250 0.840 19.476 13.306 65.116 -99.200 -91.000 PHE 251 1.000 18.987 7.655 61.831 -99.200 -91.000 PHE 256 1.000 24.473 5.101 66.321 -99.200 -91.000 PHE 266 1.000 35.606 -1.304 64.108 -99.200 -91.000 PHE 281 1.000 42.129 2.449 58.667 -99.200 -91.000 TYR 284 0.840 40.562 0.497 64.625 -99.200 -91.000 TYR 286 0.840 36.305 10.563 65.895 -99.200 -91.000 TYR 287 0.840 34.337 0.091 69.097 -99.200 -91.000 TYR 296 0.840 42.030 -8.785 55.618 -99.200 -91.000 TYR 298 0.840 48.458 -5.221 47.863 -99.200 -91.000 HIS 301 0.900 31.800 -4.010 50.489 -99.200 -91.000 PHE 307 1.000 43.682 -15.826 53.801 -99.200 -91.000 PHE 315 1.000 38.429 -9.753 68.935 -99.200 -91.000 PHE 320 1.000 33.301 -13.871 74.264 -99.200 -91.000