============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 8 0.840 24.771 49.982 71.086 -99.200 -91.000 TYR 10 0.840 20.403 49.854 80.554 -99.200 -91.000 HIS 14 0.900 14.819 53.290 84.565 -99.200 -91.000 HIS 15 0.900 12.390 51.147 92.097 -99.200 -91.000 PHE 20 1.000 21.960 45.172 78.482 -99.200 -91.000 TRP 35 1.040 12.111 50.378 78.902 -99.200 -91.000 TRP6 35 1.020 14.211 50.372 79.995 -99.200 -91.000 TRP 36 1.040 11.683 43.892 73.350 -99.200 -91.000 TRP6 36 1.020 12.688 42.696 71.577 -99.200 -91.000 TYR 48 0.840 10.251 44.439 82.555 -99.200 -91.000 TYR 53 0.840 21.410 50.787 75.344 -99.200 -91.000 TRP 65 1.040 31.448 44.467 59.191 -99.200 -91.000 TRP6 65 1.020 29.592 43.507 58.087 -99.200 -91.000 PHE 66 1.000 23.462 46.209 58.300 -99.200 -91.000 PHE 67 1.000 27.688 52.034 61.558 -99.200 -91.000 PHE 89 1.000 34.320 49.473 56.714 -99.200 -91.000 TYR 101 0.840 21.793 44.142 53.173 -99.200 -91.000 TYR 108 0.840 41.617 65.792 51.193 -99.200 -91.000 HIS 118 0.900 26.774 57.875 50.379 -99.200 -91.000 TYR 119 0.840 31.946 53.197 45.934 -99.200 -91.000 PHE 129 1.000 25.116 39.986 50.325 -99.200 -91.000 TYR 130 0.840 27.020 42.276 41.336 -99.200 -91.000 PHE 137 1.000 33.985 40.145 47.568 -99.200 -91.000 HIS 146 0.900 38.556 42.180 47.111 -99.200 -91.000 TYR 147 0.840 35.631 46.075 47.431 -99.200 -91.000 TRP 171 1.040 9.780 58.547 80.612 -99.200 -91.000 TRP6 171 1.020 11.129 60.154 81.702 -99.200 -91.000 TRP 176 1.040 1.535 60.083 78.821 -99.200 -91.000 TRP6 176 1.020 2.917 61.582 77.627 -99.200 -91.000 PHE 194 1.000 1.897 82.361 76.343 -99.200 -91.000 TRP 198 1.040 12.025 75.723 86.238 -99.200 -91.000 TRP6 198 1.020 13.130 76.401 88.221 -99.200 -91.000 TYR 202 0.840 11.576 59.990 85.935 -99.200 -91.000 HIS 205 0.900 20.728 56.750 89.181 -99.200 -91.000 PHE 223 1.000 -1.065 71.255 78.294 -99.200 -91.000 HIS 235 0.900 11.051 62.440 62.057 -99.200 -91.000 HIS 242 0.900 11.999 61.218 77.274 -99.200 -91.000 TYR 251 0.840 5.925 71.186 87.242 -99.200 -91.000 PHE 256 1.000 19.708 70.153 79.499 -99.200 -91.000 PHE 265 1.000 25.771 75.854 67.928 -99.200 -91.000 PHE 282 1.000 23.832 73.481 62.564 -99.200 -91.000 PHE 292 1.000 6.508 62.515 61.994 -99.200 -91.000 TYR 298 0.840 -1.227 65.994 63.627 -99.200 -91.000 HIS 300 0.900 6.318 74.162 65.588 -99.200 -91.000 PHE 321 1.000 3.714 68.401 65.627 -99.200 -91.000 TRP 331 1.040 10.863 83.835 62.716 -99.200 -91.000 TRP6 331 1.020 11.174 85.573 64.286 -99.200 -91.000 PHE 339 1.000 -7.832 87.503 54.926 -99.200 -91.000 PHE 342 1.000 -1.331 80.893 62.214 -99.200 -91.000 TRP 349 1.040 6.404 84.155 55.251 -99.200 -91.000 TRP6 349 1.020 5.727 85.427 53.375 -99.200 -91.000 PHE 351 1.000 12.983 75.349 56.102 -99.200 -91.000 TYR 361 0.840 26.957 82.496 61.080 -99.200 -91.000 TYR 366 0.840 10.992 90.998 57.268 -99.200 -91.000 TYR 382 0.840 12.014 94.720 52.189 -99.200 -91.000 TYR 395 0.840 17.404 86.283 48.408 -99.200 -91.000 TRP 402 1.040 10.391 84.332 52.817 -99.200 -91.000 TRP6 402 1.020 12.568 85.255 52.639 -99.200 -91.000 PHE 412 1.000 8.005 72.795 55.855 -99.200 -91.000 TYR 414 0.840 11.693 71.253 45.354 -99.200 -91.000 PHE 422 1.000 22.361 74.866 48.414 -99.200 -91.000 TYR 423 0.840 27.038 72.722 49.754 -99.200 -91.000