============================================================================= 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 9.063 57.165 39.453 -99.200 -91.000 PHE 31 1.000 10.842 44.308 25.824 -99.200 -91.000 TYR 32 0.840 11.271 48.354 29.090 -99.200 -91.000 HIS 39 0.900 5.111 58.175 22.850 -99.200 -91.000 TYR 42 0.840 17.561 64.013 30.740 -99.200 -91.000 TYR 49 0.840 14.771 59.986 34.053 -99.200 -91.000 PHE 53 1.000 -1.132 58.540 22.123 -99.200 -91.000 PHE 56 1.000 -0.903 65.105 34.830 -99.200 -91.000 HIS 58 0.900 10.734 63.732 33.479 -99.200 -91.000 HIS 59 0.900 9.922 59.778 35.662 -99.200 -91.000 PHE 76 1.000 2.360 52.689 45.098 -99.200 -91.000 TYR 90 0.840 0.899 54.596 57.446 -99.200 -91.000 TYR 91 0.840 5.540 53.317 54.526 -99.200 -91.000 PHE 105 1.000 15.179 59.102 46.913 -99.200 -91.000 PHE 121 1.000 7.811 43.860 47.502 -99.200 -91.000 TYR 123 0.840 5.009 50.104 48.325 -99.200 -91.000 PHE 125 1.000 4.423 55.978 49.742 -99.200 -91.000 PHE 126 1.000 5.676 61.184 42.201 -99.200 -91.000 PHE 127 1.000 1.234 67.676 44.286 -99.200 -91.000 HIS 131 0.900 1.900 69.186 35.539 -99.200 -91.000 HIS 136 0.900 -5.032 64.312 25.518 -99.200 -91.000 TYR 139 0.840 -5.671 60.085 18.255 -99.200 -91.000 TYR 142 0.840 -2.906 54.997 19.106 -99.200 -91.000 HIS 152 0.900 -1.732 45.790 36.913 -99.200 -91.000 PHE 153 1.000 4.178 50.239 40.428 -99.200 -91.000 TYR 166 0.840 2.471 47.849 54.080 -99.200 -91.000 PHE 172 1.000 -2.315 50.908 47.766 -99.200 -91.000 TYR 186 0.840 -3.410 29.100 47.072 -99.200 -91.000 TRP 189 1.040 -5.521 41.147 41.097 -99.200 -91.000 TRP6 189 1.020 -5.490 38.854 41.705 -99.200 -91.000 HIS 191 0.900 -9.803 50.976 44.114 -99.200 -91.000 HIS 197 0.900 -4.315 45.024 39.322 -99.200 -91.000 HIS 210 0.900 4.344 37.736 38.542 -99.200 -91.000 HIS 211 0.900 2.352 41.624 36.575 -99.200 -91.000 PHE 214 1.000 4.192 50.789 31.092 -99.200 -91.000 HIS 217 0.900 -6.290 54.573 23.424 -99.200 -91.000 HIS 220 0.900 -7.171 47.631 17.783 -99.200 -91.000 HIS 245 0.900 -5.123 38.551 33.632 -99.200 -91.000 PHE 251 1.000 -7.129 40.230 24.614 -99.200 -91.000 TYR 252 0.840 -3.797 37.184 30.235 -99.200 -91.000 TYR 254 0.840 0.871 38.416 32.643 -99.200 -91.000 HIS 261 0.900 13.879 44.085 35.568 -99.200 -91.000 TYR 266 0.840 -5.182 45.299 33.505 -99.200 -91.000 TYR 270 0.840 -14.204 44.877 37.981 -99.200 -91.000 TYR 271 0.840 -16.449 53.477 39.612 -99.200 -91.000 TRP 282 1.040 -11.984 35.201 40.587 -99.200 -91.000 TRP6 282 1.020 -12.918 34.422 38.549 -99.200 -91.000 HIS 285 0.900 -7.514 23.310 43.849 -99.200 -91.000 TRP 292 1.040 -14.053 34.310 30.876 -99.200 -91.000 TRP6 292 1.020 -15.141 33.830 32.926 -99.200 -91.000 TRP 293 1.040 -10.784 33.453 26.634 -99.200 -91.000 TRP6 293 1.020 -9.127 34.645 25.426 -99.200 -91.000 TRP 301 1.040 2.341 35.083 34.957 -99.200 -91.000 TRP6 301 1.020 1.025 35.264 36.916 -99.200 -91.000 TYR 302 0.840 1.200 29.830 38.890 -99.200 -91.000 PHE 336 1.000 -8.701 19.924 42.594 -99.200 -91.000 PHE 338 1.000 -13.401 24.403 39.867 -99.200 -91.000 TYR 348 0.840 -7.971 20.420 32.209 -99.200 -91.000 HIS 349 0.900 -8.245 15.439 39.111 -99.200 -91.000 PHE 356 1.000 0.268 22.329 25.642 -99.200 -91.000