============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 4 1.000 56.804 0.423 23.053 -99.200 -91.000 TYR 50 0.840 60.081 4.022 10.906 -99.200 -91.000 HIS 58 0.900 53.879 22.737 23.622 -99.200 -91.000 HIS 61 0.900 62.511 19.881 30.040 -99.200 -91.000 PHE 75 1.000 54.955 5.657 20.701 -99.200 -91.000 HIS 81 0.900 54.722 -0.087 18.757 -99.200 -91.000 PHE 96 1.000 39.042 9.756 4.990 -99.200 -91.000 TYR 119 0.840 28.089 3.581 -10.011 -99.200 -91.000 TYR 135 0.840 31.086 5.894 5.177 -99.200 -91.000 TYR 143 0.840 36.024 6.034 17.383 -99.200 -91.000 PHE 144 1.000 36.790 3.360 8.847 -99.200 -91.000 TRP 146 1.040 44.123 0.758 10.687 -99.200 -91.000 TRP6 146 1.020 43.684 3.065 10.717 -99.200 -91.000 HIS 159 0.900 42.173 14.525 1.021 -99.200 -91.000 TYR 165 0.840 41.927 10.360 16.209 -99.200 -91.000 TYR 168 0.840 45.384 12.014 26.061 -99.200 -91.000 TYR 173 0.840 46.008 1.354 40.291 -99.200 -91.000 HIS 177 0.900 51.026 8.717 49.432 -99.200 -91.000 PHE 178 1.000 44.759 14.289 49.467 -99.200 -91.000 PHE 179 1.000 41.085 7.232 53.949 -99.200 -91.000 TYR 181 0.840 50.434 13.264 54.703 -99.200 -91.000 TYR 196 0.840 38.281 24.313 47.039 -99.200 -91.000 TRP 201 1.040 50.397 25.218 48.504 -99.200 -91.000 TRP6 201 1.020 51.927 26.397 49.836 -99.200 -91.000 PHE 212 1.000 44.347 29.471 50.633 -99.200 -91.000 TYR 228 0.840 35.516 22.319 50.771 -99.200 -91.000 TYR 238 0.840 38.462 34.543 54.418 -99.200 -91.000 TYR 253 0.840 46.765 32.097 61.815 -99.200 -91.000 TRP 259 1.040 54.111 23.992 56.614 -99.200 -91.000 TRP6 259 1.020 54.510 25.250 54.657 -99.200 -91.000 PHE 267 1.000 50.055 18.520 46.929 -99.200 -91.000 PHE 278 1.000 50.392 12.043 45.953 -99.200 -91.000 PHE 290 1.000 46.216 20.131 43.218 -99.200 -91.000 TYR 300 0.840 40.886 32.167 31.200 -99.200 -91.000 HIS 305 0.900 34.066 29.457 19.303 -99.200 -91.000 HIS 315 0.900 55.428 28.580 41.160 -99.200 -91.000 HIS 347 0.900 57.357 36.070 38.827 -99.200 -91.000 TYR 351 0.840 55.816 27.956 31.736 -99.200 -91.000 TYR 354 0.840 44.669 28.169 26.945 -99.200 -91.000 PHE 374 1.000 28.453 24.692 40.439 -99.200 -91.000 PHE 382 1.000 31.692 11.751 33.636 -99.200 -91.000 PHE 389 1.000 49.182 11.047 20.688 -99.200 -91.000 TYR 390 0.840 44.597 15.236 14.461 -99.200 -91.000 PHE 391 1.000 50.422 9.479 14.528 -99.200 -91.000 TYR 401 0.840 63.702 -5.027 18.462 -99.200 -91.000 TYR 402 0.840 66.269 -2.548 25.356 -99.200 -91.000 HIS 412 0.900 46.863 -9.292 21.399 -99.200 -91.000 PHE 414 1.000 52.510 -1.661 26.778 -99.200 -91.000 HIS 423 0.900 48.865 -4.574 19.114 -99.200 -91.000