============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 17 0.840 10.030 25.786 41.122 -99.200 -91.000 PHE 31 1.000 8.160 37.201 26.355 -99.200 -91.000 TYR 32 0.840 7.756 33.570 29.870 -99.200 -91.000 HIS 39 0.900 13.836 23.176 24.684 -99.200 -91.000 TYR 42 0.840 1.386 18.264 33.152 -99.200 -91.000 TYR 49 0.840 4.258 22.507 36.025 -99.200 -91.000 PHE 53 1.000 20.045 22.680 23.874 -99.200 -91.000 PHE 56 1.000 19.914 17.426 37.113 -99.200 -91.000 HIS 58 0.900 8.339 18.675 35.711 -99.200 -91.000 HIS 59 0.900 9.134 22.890 37.669 -99.200 -91.000 PHE 76 1.000 16.734 30.946 46.301 -99.200 -91.000 TYR 90 0.840 18.315 30.351 58.796 -99.200 -91.000 TYR 91 0.840 13.554 31.135 55.636 -99.200 -91.000 PHE 105 1.000 3.938 24.586 48.761 -99.200 -91.000 PHE 121 1.000 11.330 39.905 47.623 -99.200 -91.000 TYR 123 0.840 14.042 33.815 49.258 -99.200 -91.000 PHE 125 1.000 14.751 28.089 51.210 -99.200 -91.000 PHE 126 1.000 13.433 22.193 44.244 -99.200 -91.000 PHE 127 1.000 17.798 15.850 46.959 -99.200 -91.000 HIS 131 0.900 17.120 13.475 38.547 -99.200 -91.000 HIS 136 0.900 24.053 17.375 27.771 -99.200 -91.000 TYR 139 0.840 24.646 20.762 20.134 -99.200 -91.000 TYR 142 0.840 21.949 26.021 20.567 -99.200 -91.000 HIS 152 0.900 20.757 36.960 37.362 -99.200 -91.000 PHE 153 1.000 14.986 32.879 41.458 -99.200 -91.000 TYR 166 0.840 16.718 36.677 54.696 -99.200 -91.000 PHE 172 1.000 21.489 33.074 48.692 -99.200 -91.000 TYR 186 0.840 22.600 54.514 45.870 -99.200 -91.000 TRP 189 1.040 24.363 41.930 41.084 -99.200 -91.000 TRP6 189 1.020 24.440 44.291 41.395 -99.200 -91.000 HIS 191 0.900 28.931 32.560 45.103 -99.200 -91.000 HIS 197 0.900 23.470 37.939 39.737 -99.200 -91.000 HIS 210 0.900 14.722 45.125 38.071 -99.200 -91.000 HIS 211 0.900 16.760 41.159 36.696 -99.200 -91.000 PHE 214 1.000 14.922 31.417 32.100 -99.200 -91.000 HIS 217 0.900 25.342 26.826 24.868 -99.200 -91.000 HIS 220 0.900 26.099 33.097 18.490 -99.200 -91.000 HIS 245 0.900 24.218 43.784 33.339 -99.200 -91.000 PHE 251 1.000 26.132 41.241 24.547 -99.200 -91.000 TYR 252 0.840 22.828 44.817 29.966 -99.200 -91.000 TYR 254 0.840 18.124 43.772 32.425 -99.200 -91.000 HIS 261 0.900 5.177 38.525 35.888 -99.200 -91.000 TYR 266 0.840 24.249 37.217 34.028 -99.200 -91.000 TYR 270 0.840 33.176 38.065 38.268 -99.200 -91.000 TYR 271 0.840 35.512 29.616 40.769 -99.200 -91.000 TRP 282 1.040 31.096 47.961 40.017 -99.200 -91.000 TRP6 282 1.020 31.994 48.507 37.893 -99.200 -91.000 HIS 285 0.900 26.660 60.059 42.178 -99.200 -91.000 TRP 292 1.040 33.100 47.802 30.141 -99.200 -91.000 TRP6 292 1.020 34.279 48.467 32.084 -99.200 -91.000 TRP 293 1.040 29.824 48.217 25.927 -99.200 -91.000 TRP6 293 1.020 28.181 46.924 24.821 -99.200 -91.000 TRP 301 1.040 16.696 47.391 34.410 -99.200 -91.000 TRP6 301 1.020 18.017 47.323 36.372 -99.200 -91.000 TYR 302 0.840 17.969 53.063 37.737 -99.200 -91.000 PHE 336 1.000 27.884 63.278 40.437 -99.200 -91.000 PHE 338 1.000 32.431 58.602 38.317 -99.200 -91.000 TYR 348 0.840 26.998 61.696 30.151 -99.200 -91.000 HIS 349 0.900 27.341 67.542 36.392 -99.200 -91.000 PHE 356 1.000 18.720 59.236 23.923 -99.200 -91.000