============================================================================= 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. HIS 16 0.900 11.633 -25.617 60.474 -99.200 -91.000 TYR 17 0.840 7.058 -24.746 55.311 -99.200 -91.000 HIS 22 0.900 5.553 -39.196 47.756 -99.200 -91.000 PHE 26 1.000 19.102 -28.293 41.820 -99.200 -91.000 PHE 36 1.000 21.224 -22.976 45.572 -99.200 -91.000 TYR 38 0.840 16.261 -28.354 46.510 -99.200 -91.000 TYR 47 0.840 3.182 -29.330 49.449 -99.200 -91.000 PHE 48 1.000 9.294 -23.773 42.431 -99.200 -91.000 TYR 53 0.840 23.504 -20.711 50.404 -99.200 -91.000 TYR 55 0.840 22.178 -13.248 58.714 -99.200 -91.000 HIS 56 0.900 21.597 -9.460 55.256 -99.200 -91.000 HIS 68 0.900 -1.618 -13.895 53.767 -99.200 -91.000 PHE 77 1.000 -1.211 -14.292 48.898 -99.200 -91.000 HIS 80 0.900 -0.179 -18.823 55.496 -99.200 -91.000 PHE 87 1.000 10.774 -15.383 55.640 -99.200 -91.000 HIS 92 0.900 23.197 -22.644 56.780 -99.200 -91.000 PHE 93 1.000 18.952 -23.652 54.428 -99.200 -91.000 TYR 98 0.840 5.986 -19.685 46.581 -99.200 -91.000 PHE 100 1.000 6.108 -28.357 40.406 -99.200 -91.000 HIS 102 0.900 0.848 -25.583 33.213 -99.200 -91.000 PHE 107 1.000 3.991 -13.180 26.849 -99.200 -91.000 TRP 116 1.040 -8.186 -8.580 28.862 -99.200 -91.000 TRP6 116 1.020 -6.041 -7.586 29.021 -99.200 -91.000 HIS 127 0.900 -1.219 0.520 40.290 -99.200 -91.000 TYR 144 0.840 10.708 9.752 36.459 -99.200 -91.000 TRP 148 1.040 18.491 1.095 32.227 -99.200 -91.000 TRP6 148 1.020 19.838 -0.847 32.270 -99.200 -91.000 PHE 155 1.000 24.443 -0.567 22.957 -99.200 -91.000 TYR 156 0.840 22.981 6.803 19.464 -99.200 -91.000 PHE 161 1.000 33.747 -3.576 7.601 -99.200 -91.000 PHE 172 1.000 22.599 -4.935 17.830 -99.200 -91.000 PHE 175 1.000 16.268 -4.971 13.236 -99.200 -91.000 PHE 176 1.000 21.632 0.772 17.080 -99.200 -91.000 HIS 184 0.900 20.313 7.798 16.803 -99.200 -91.000 TYR 204 0.840 7.590 8.272 42.763 -99.200 -91.000 HIS 208 0.900 4.788 -7.338 38.443 -99.200 -91.000 HIS 212 0.900 6.139 -9.731 30.810 -99.200 -91.000 TYR 225 0.840 -4.329 -17.412 41.213 -99.200 -91.000 TRP 229 1.040 3.797 -10.189 43.120 -99.200 -91.000 TRP6 229 1.020 3.176 -7.914 43.032 -99.200 -91.000 PHE 243 1.000 4.734 -3.517 31.700 -99.200 -91.000 TRP 252 1.040 -1.713 -8.672 27.893 -99.200 -91.000 TRP6 252 1.020 -1.103 -8.046 30.103 -99.200 -91.000 HIS 256 0.900 -10.519 -7.092 22.644 -99.200 -91.000 TYR 260 0.840 -13.512 -6.402 27.095 -99.200 -91.000 PHE 261 1.000 -5.937 -2.383 33.725 -99.200 -91.000 TYR 262 0.840 -7.237 2.093 31.986 -99.200 -91.000 TYR 265 0.840 -5.968 1.218 37.716 -99.200 -91.000 TYR 277 0.840 10.576 7.920 31.571 -99.200 -91.000 TYR 278 0.840 7.393 4.492 34.173 -99.200 -91.000 HIS 280 0.900 8.213 6.640 23.391 -99.200 -91.000 TYR 290 0.840 16.948 -8.826 25.734 -99.200 -91.000 PHE 308 1.000 19.909 -9.970 14.831 -99.200 -91.000 TYR 310 0.840 12.778 -9.077 24.001 -99.200 -91.000 PHE 311 1.000 17.863 -4.395 19.174 -99.200 -91.000 PHE 315 1.000 13.319 -1.800 16.666 -99.200 -91.000 PHE 325 1.000 8.695 5.123 17.488 -99.200 -91.000