============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 32.585 17.417 46.565 -99.200 -91.000 PHE 2 1.000 36.062 15.866 38.278 -99.200 -91.000 TYR 12 0.840 42.823 26.905 39.561 -99.200 -91.000 TYR 17 0.840 49.819 31.398 26.178 -99.200 -91.000 PHE 22 1.000 42.244 37.846 24.302 -99.200 -91.000 PHE 25 1.000 42.103 36.619 16.630 -99.200 -91.000 TRP 26 1.040 39.260 38.118 20.470 -99.200 -91.000 TRP6 26 1.020 37.732 36.840 19.232 -99.200 -91.000 PHE 36 1.000 31.563 41.377 4.726 -99.200 -91.000 PHE 42 1.000 14.584 40.830 14.313 -99.200 -91.000 HIS 48 0.900 -0.211 24.130 15.136 -99.200 -91.000 TYR 55 0.840 8.323 38.558 15.103 -99.200 -91.000 PHE 59 1.000 22.899 37.070 13.715 -99.200 -91.000 TYR 62 0.840 34.713 35.160 10.421 -99.200 -91.000 TRP 70 1.040 13.837 29.119 16.250 -99.200 -91.000 TRP6 70 1.020 12.809 29.120 14.130 -99.200 -91.000 TYR 87 0.840 25.054 34.084 22.668 -99.200 -91.000 TYR 90 0.840 30.816 20.157 20.740 -99.200 -91.000 PHE 96 1.000 10.877 21.492 15.372 -99.200 -91.000 HIS 98 0.900 8.167 22.800 20.133 -99.200 -91.000 TRP 100 1.040 14.935 27.545 21.622 -99.200 -91.000 TRP6 100 1.020 16.920 26.965 22.722 -99.200 -91.000 PHE 102 1.000 12.935 30.178 32.719 -99.200 -91.000 TRP 103 1.040 15.434 33.045 29.589 -99.200 -91.000 TRP6 103 1.020 15.554 34.035 31.716 -99.200 -91.000 TYR 108 0.840 13.503 38.713 31.421 -99.200 -91.000 PHE 111 1.000 18.813 37.280 17.932 -99.200 -91.000 TRP 122 1.040 22.021 19.150 22.317 -99.200 -91.000 TRP6 122 1.020 20.456 20.721 23.193 -99.200 -91.000 TYR 130 0.840 28.673 30.235 4.504 -99.200 -91.000 TYR 139 0.840 39.076 12.885 17.632 -99.200 -91.000 PHE 142 1.000 30.773 21.073 15.000 -99.200 -91.000 TYR 153 0.840 39.440 27.027 17.629 -99.200 -91.000 TYR 154 0.840 32.755 25.998 15.121 -99.200 -91.000 TYR 155 0.840 34.117 26.916 19.762 -99.200 -91.000 PHE 159 1.000 34.125 32.575 21.353 -99.200 -91.000 PHE 172 1.000 11.048 42.599 17.358 -99.200 -91.000 PHE 211 1.000 33.292 22.805 25.866 -99.200 -91.000 HIS 214 0.900 43.183 26.798 33.570 -99.200 -91.000 PHE 215 1.000 39.870 26.217 25.248 -99.200 -91.000 HIS 225 0.900 34.615 12.887 22.722 -99.200 -91.000 TYR 227 0.840 36.939 21.528 28.074 -99.200 -91.000 PHE 233 1.000 44.946 18.759 15.977 -99.200 -91.000 HIS 237 0.900 47.755 16.395 13.607 -99.200 -91.000 PHE 245 1.000 47.161 23.120 25.186 -99.200 -91.000 TYR 250 0.840 45.524 34.818 19.865 -99.200 -91.000 PHE 251 1.000 39.860 31.619 19.196 -99.200 -91.000 PHE 256 1.000 37.173 36.089 24.738 -99.200 -91.000 PHE 266 1.000 30.604 33.618 35.757 -99.200 -91.000 PHE 281 1.000 34.215 27.846 42.148 -99.200 -91.000 TYR 284 0.840 32.402 33.823 40.727 -99.200 -91.000 TYR 286 0.840 42.611 35.180 36.564 -99.200 -91.000 TYR 287 0.840 32.216 38.590 34.673 -99.200 -91.000 TYR 296 0.840 22.978 24.987 41.851 -99.200 -91.000 TYR 298 0.840 26.358 17.025 48.036 -99.200 -91.000 HIS 301 0.900 27.791 20.122 31.402 -99.200 -91.000 PHE 307 1.000 15.876 23.213 43.428 -99.200 -91.000 PHE 315 1.000 22.307 38.367 38.805 -99.200 -91.000 PHE 320 1.000 18.134 43.970 33.713 -99.200 -91.000