============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 8 0.840 23.121 5.152 46.847 -99.200 -91.000 TRP 9 1.040 16.575 2.935 54.774 -99.200 -91.000 TRP6 9 1.020 14.943 4.652 54.871 -99.200 -91.000 HIS 10 0.900 15.509 0.127 48.431 -99.200 -91.000 TRP 12 1.040 10.853 2.104 47.597 -99.200 -91.000 TRP6 12 1.020 12.876 3.050 46.874 -99.200 -91.000 TYR 20 0.840 17.079 -4.894 37.618 -99.200 -91.000 PHE 28 1.000 16.767 -2.204 56.377 -99.200 -91.000 TYR 37 0.840 25.956 -1.404 54.046 -99.200 -91.000 PHE 44 1.000 16.994 7.305 44.707 -99.200 -91.000 PHE 56 1.000 13.860 12.536 53.022 -99.200 -91.000 TYR 59 0.840 8.513 4.303 53.796 -99.200 -91.000 PHE 66 1.000 14.531 9.956 57.839 -99.200 -91.000 HIS 90 0.900 8.561 12.800 36.962 -99.200 -91.000 PHE 101 1.000 18.750 21.731 44.126 -99.200 -91.000 TYR 112 0.840 13.759 15.676 57.243 -99.200 -91.000 PHE 114 1.000 18.806 13.806 54.877 -99.200 -91.000 HIS 145 0.900 24.279 28.077 55.492 -99.200 -91.000 TYR 146 0.840 24.906 23.371 56.143 -99.200 -91.000 PHE 153 1.000 25.753 19.727 51.565 -99.200 -91.000 PHE 161 1.000 30.776 1.213 33.019 -99.200 -91.000 TYR 163 0.840 25.343 8.437 31.264 -99.200 -91.000 TYR 170 0.840 27.909 12.733 36.581 -99.200 -91.000 TYR 173 0.840 25.645 17.292 36.613 -99.200 -91.000 TYR 180 0.840 33.145 24.305 46.320 -99.200 -91.000 TYR 181 0.840 34.968 15.323 43.211 -99.200 -91.000 PHE 183 1.000 32.417 9.304 49.477 -99.200 -91.000 TYR 188 0.840 33.490 0.638 38.589 -99.200 -91.000 TYR 189 0.840 25.167 -0.432 40.381 -99.200 -91.000 PHE 196 1.000 38.442 -1.440 30.975 -99.200 -91.000 TRP 197 1.040 41.030 -1.258 22.615 -99.200 -91.000 TRP6 197 1.020 40.718 -3.447 21.815 -99.200 -91.000 TRP 204 1.040 33.992 -4.220 25.254 -99.200 -91.000 TRP6 204 1.020 34.222 -1.911 24.948 -99.200 -91.000 PHE 216 1.000 33.876 -3.319 34.473 -99.200 -91.000 TYR 218 0.840 44.666 -2.219 38.094 -99.200 -91.000 PHE 231 1.000 36.839 5.442 30.737 -99.200 -91.000 PHE 239 1.000 36.724 5.623 41.196 -99.200 -91.000 TYR 254 0.840 26.607 -10.990 43.169 -99.200 -91.000 TRP 281 1.040 19.803 -0.165 44.280 -99.200 -91.000 TRP6 281 1.020 18.897 1.840 45.137 -99.200 -91.000 TRP 285 1.040 17.243 -4.485 46.020 -99.200 -91.000 TRP6 285 1.020 15.808 -6.343 45.840 -99.200 -91.000 TYR 296 0.840 19.473 -11.757 47.538 -99.200 -91.000 PHE 300 1.000 28.511 -4.915 48.536 -99.200 -91.000 TYR 304 0.840 32.400 -7.120 48.550 -99.200 -91.000 PHE 309 1.000 34.967 -0.231 56.981 -99.200 -91.000 HIS 314 0.900 44.738 6.232 58.985 -99.200 -91.000 HIS 315 0.900 35.488 2.127 60.076 -99.200 -91.000 HIS 316 0.900 33.154 9.081 57.076 -99.200 -91.000 HIS 317 0.900 35.667 8.864 63.416 -99.200 -91.000 HIS 318 0.900 28.404 12.851 62.106 -99.200 -91.000 HIS 319 0.900 30.316 13.105 65.889 -99.200 -91.000