============================================================================= 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. PHE 4 1.000 53.861 -5.513 43.398 -99.200 -91.000 PHE 11 1.000 47.240 -6.785 42.947 -99.200 -91.000 PHE 17 1.000 51.835 -14.619 28.301 -99.200 -91.000 TYR 29 0.840 48.027 14.422 9.932 -99.200 -91.000 HIS 46 0.900 43.599 26.851 4.559 -99.200 -91.000 TYR 56 0.840 57.883 22.530 -7.323 -99.200 -91.000 TYR 70 0.840 74.313 8.131 -8.904 -99.200 -91.000 PHE 80 1.000 79.307 7.956 0.239 -99.200 -91.000 TYR 81 0.840 75.445 13.526 -3.792 -99.200 -91.000 TYR 85 0.840 67.735 10.990 -6.821 -99.200 -91.000 HIS 91 0.900 65.597 15.494 3.155 -99.200 -91.000 PHE 105 1.000 72.680 17.251 17.962 -99.200 -91.000 TYR 108 0.840 73.167 8.116 5.855 -99.200 -91.000 TYR 116 0.840 62.222 25.920 4.702 -99.200 -91.000 TYR 119 0.840 75.755 24.490 4.009 -99.200 -91.000 PHE 124 1.000 73.641 21.837 0.489 -99.200 -91.000 TYR 129 0.840 83.942 18.682 -6.616 -99.200 -91.000 HIS 144 0.900 79.836 11.784 6.147 -99.200 -91.000 TYR 145 0.840 76.300 18.140 2.610 -99.200 -91.000 HIS 151 0.900 71.560 28.150 15.269 -99.200 -91.000 PHE 152 1.000 72.205 19.552 8.962 -99.200 -91.000 TYR 171 0.840 69.048 18.316 31.854 -99.200 -91.000 TYR 185 0.840 65.396 15.851 10.511 -99.200 -91.000 PHE 186 1.000 65.540 8.243 14.938 -99.200 -91.000 HIS 197 0.900 66.448 0.719 25.578 -99.200 -91.000 PHE 200 1.000 63.510 6.618 20.268 -99.200 -91.000 PHE 202 1.000 70.494 8.541 29.450 -99.200 -91.000 PHE 212 1.000 64.175 11.233 20.677 -99.200 -91.000 PHE 213 1.000 60.719 13.830 10.453 -99.200 -91.000 TYR 219 0.840 64.166 -2.089 0.468 -99.200 -91.000 TYR 229 0.840 60.483 -2.277 11.739 -99.200 -91.000 TYR 241 0.840 62.090 3.628 24.588 -99.200 -91.000 PHE 254 1.000 50.757 21.561 1.950 -99.200 -91.000 TYR 257 0.840 54.105 23.738 8.549 -99.200 -91.000 PHE 274 1.000 55.187 16.053 21.658 -99.200 -91.000 TYR 281 0.840 60.660 2.210 -2.136 -99.200 -91.000 HIS 285 0.900 71.259 2.712 -7.550 -99.200 -91.000 HIS 286 0.900 73.068 3.163 2.098 -99.200 -91.000 TYR 295 0.840 69.369 -3.521 -1.956 -99.200 -91.000 TYR 298 0.840 52.760 2.733 -5.739 -99.200 -91.000 TRP 299 1.040 57.110 3.132 -3.181 -99.200 -91.000 TRP6 299 1.020 55.610 4.137 -1.630 -99.200 -91.000 HIS 304 0.900 59.566 12.296 -6.078 -99.200 -91.000 HIS 311 0.900 49.948 16.214 -9.730 -99.200 -91.000 TYR 312 0.840 48.324 23.135 -1.963 -99.200 -91.000 TRP 318 1.040 49.020 29.747 -5.005 -99.200 -91.000 TRP6 318 1.020 49.349 28.978 -2.793 -99.200 -91.000 TRP 319 1.040 55.580 25.546 -10.732 -99.200 -91.000 TRP6 319 1.020 57.063 27.296 -10.122 -99.200 -91.000 TRP 327 1.040 62.645 25.743 -9.682 -99.200 -91.000 TRP6 327 1.020 64.227 27.092 -8.605 -99.200 -91.000 PHE 339 1.000 80.286 19.650 -11.182 -99.200 -91.000 PHE 354 1.000 100.229 16.573 10.759 -99.200 -91.000 TYR 358 0.840 94.318 16.026 21.902 -99.200 -91.000 HIS 375 0.90