============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 -21.792 89.692 28.672 -99.200 -91.000 TYR 4 0.840 -22.197 93.848 25.242 -99.200 -91.000 TYR 10 0.840 -11.382 92.799 41.043 -99.200 -91.000 TYR 17 0.840 -16.527 80.320 38.950 -99.200 -91.000 TYR 32 0.840 5.184 78.373 16.963 -99.200 -91.000 TYR 44 0.840 -9.755 76.182 28.132 -99.200 -91.000 TYR 47 0.840 -17.170 68.874 29.382 -99.200 -91.000 TYR 49 0.840 -12.207 71.807 19.228 -99.200 -91.000 TYR 55 0.840 -15.698 75.712 19.528 -99.200 -91.000 PHE 58 1.000 -7.995 86.781 25.466 -99.200 -91.000 TYR 59 0.840 -4.128 83.525 18.735 -99.200 -91.000 HIS 62 0.900 5.449 84.945 28.519 -99.200 -91.000 PHE 72 1.000 -3.950 77.719 29.676 -99.200 -91.000 HIS 84 0.900 -14.737 75.416 38.343 -99.200 -91.000 PHE 101 1.000 7.454 88.383 26.579 -99.200 -91.000 PHE 111 1.000 3.867 86.574 19.981 -99.200 -91.000 TYR 112 0.840 4.727 93.885 15.280 -99.200 -91.000 PHE 115 1.000 -1.401 87.170 16.964 -99.200 -91.000 PHE 122 1.000 1.526 74.889 15.082 -99.200 -91.000 TYR 127 0.840 -5.841 72.805 18.180 -99.200 -91.000 TYR 130 0.840 -17.024 82.128 14.251 -99.200 -91.000 HIS 145 0.900 -16.426 86.168 14.392 -99.200 -91.000 PHE 148 1.000 -1.646 88.997 21.579 -99.200 -91.000 PHE 151 1.000 0.716 90.628 35.024 -99.200 -91.000 TRP 159 1.040 -1.179 98.799 25.394 -99.200 -91.000 TRP6 159 1.020 -3.276 99.815 25.019 -99.200 -91.000 TYR 160 0.840 5.260 98.219 20.376 -99.200 -91.000 TYR 168 0.840 -3.607 88.950 9.653 -99.200 -91.000 TYR 171 0.840 -14.382 91.833 20.396 -99.200 -91.000 PHE 172 1.000 -6.688 94.683 19.389 -99.200 -91.000 TYR 179 0.840 1.766 101.940 21.315 -99.200 -91.000 TRP 180 1.040 6.475 100.728 27.921 -99.200 -91.000 TRP6 180 1.020 8.230 99.377 28.709 -99.200 -91.000 TYR 181 0.840 5.671 104.712 17.845 -99.200 -91.000 TYR 206 0.840 -11.476 100.757 16.438 -99.200 -91.000 PHE 207 1.000 -16.003 96.122 19.563 -99.200 -91.000 PHE 209 1.000 -13.328 95.041 30.051 -99.200 -91.000 TYR 219 0.840 -4.299 104.256 38.220 -99.200 -91.000 HIS 234 0.900 -9.356 107.964 15.772 -99.200 -91.000 PHE 235 1.000 -9.745 103.814 21.033 -99.200 -91.000 TYR 237 0.840 -14.148 104.625 29.622 -99.200 -91.000 PHE 241 1.000 -16.252 96.422 24.832 -99.200 -91.000 PHE 246 1.000 -10.283 103.322 25.771 -99.200 -91.000 TYR 247 0.840 -15.318 99.846 31.872 -99.200 -91.000 PHE 248 1.000 -7.323 101.858 33.156 -99.200 -91.000 HIS 256 0.900 2.870 94.110 37.431 -99.200 -91.000 TRP 257 1.040 0.167 87.168 42.688 -99.200 -91.000 TRP6 257 1.020 -1.508 86.741 44.299 -99.200 -91.000 TRP 258 1.040 0.234 85.969 35.635 -99.200 -91.000 TRP6 258 1.020 -1.437 86.268 34.020 -99.200 -91.000 TYR 260 0.840 -5.074 91.022 44.206 -99.200 -91.000 HIS 263 0.900 -9.871 86.402 40.681 -99.200 -91.000 TYR 264 0.840 -7.122 92.904 37.079 -99.200 -91.000 TYR 266 0.840 -15.436 85.295 36.688 -99.200 -91.000 TYR 271 0.840 -18.750 93.223 29.818 -99.200 -91.000 PHE 272 1.000 -12.252 91.059 24.900 -99.200 -91.000 PHE 273 1.000 -13.440 86.953 21.177 -99.200 -91.000 HIS 274 0.900 -20.790 88.245 23.648 -99.200 -91.000 HIS 278 0.900 -20.664 85.184 11.588 -99.200 -91.000 HIS 279 0.900 -23.410 80.379 17.983 -99.200 -91.000 HIS 280 0.900 -31.842 85.533 16.961 -99.200 -91.000 HIS 281 0.900 -25.226 83.935 21.530 -99.200 -91.000 HIS 282 0.900 -32.629 88.646 21.780 -99.200 -91.000 HIS 283 0.900 -24.759 88.243 24.520 -99.200 -91.000