============================================================================= 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. PHE 4 1.000 53.975 -5.283 43.371 -99.200 -91.000 PHE 11 1.000 47.204 -6.759 42.983 -99.200 -91.000 PHE 17 1.000 52.155 -14.518 28.374 -99.200 -91.000 TYR 29 0.840 48.208 14.587 9.706 -99.200 -91.000 HIS 46 0.900 43.645 26.893 4.004 -99.200 -91.000 TYR 56 0.840 57.832 22.566 -7.313 -99.200 -91.000 TYR 70 0.840 74.083 8.398 -9.258 -99.200 -91.000 PHE 80 1.000 79.120 8.068 -0.157 -99.200 -91.000 TYR 81 0.840 75.571 13.597 -4.092 -99.200 -91.000 TYR 85 0.840 67.685 11.097 -6.922 -99.200 -91.000 HIS 91 0.900 66.478 15.325 3.258 -99.200 -91.000 PHE 105 1.000 72.654 17.272 17.820 -99.200 -91.000 TYR 116 0.840 62.442 25.994 4.673 -99.200 -91.000 TYR 119 0.840 75.854 24.465 3.764 -99.200 -91.000 PHE 124 1.000 73.757 21.747 0.338 -99.200 -91.000 TYR 129 0.840 84.002 18.582 -6.724 -99.200 -91.000 HIS 144 0.900 80.106 11.742 5.993 -99.200 -91.000 TYR 145 0.840 76.318 17.951 2.417 -99.200 -91.000 HIS 151 0.900 71.612 28.212 14.830 -99.200 -91.000 PHE 152 1.000 72.494 19.650 8.749 -99.200 -91.000 TYR 171 0.840 69.101 18.427 31.579 -99.200 -91.000 TYR 185 0.840 65.566 15.695 10.434 -99.200 -91.000 PHE 186 1.000 65.370 8.199 14.966 -99.200 -91.000 HIS 197 0.900 66.404 0.859 25.384 -99.200 -91.000 PHE 200 1.000 64.160 6.371 19.987 -99.200 -91.000 PHE 202 1.000 70.467 8.565 29.178 -99.200 -91.000 PHE 212 1.000 64.099 11.287 20.501 -99.200 -91.000 PHE 213 1.000 60.738 13.761 10.256 -99.200 -91.000 TYR 219 0.840 63.792 -2.473 0.924 -99.200 -91.000 TYR 229 0.840 60.332 -2.294 11.842 -99.200 -91.000 TYR 241 0.840 62.017 3.776 24.419 -99.200 -91.000 PHE 254 1.000 50.908 21.713 1.755 -99.200 -91.000 TYR 257 0.840 54.344 23.810 8.274 -99.200 -91.000 PHE 274 1.000 55.195 16.142 21.540 -99.200 -91.000 TYR 281 0.840 56.134 4.426 -1.330 -99.200 -91.000 HIS 288 0.900 59.744 12.614 -5.740 -99.200 -91.000 HIS 295 0.900 50.213 15.970 -9.516 -99.200 -91.000 TYR 296 0.840 48.355 23.153 -2.174 -99.200 -91.000 TRP 302 1.040 48.831 29.646 -5.408 -99.200 -91.000 TRP6 302 1.020 49.029 29.001 -3.153 -99.200 -91.000 TRP 303 1.040 55.538 25.449 -10.811 -99.200 -91.000 TRP6 303 1.020 57.077 27.128 -10.178 -99.200 -91.000 TRP 311 1.040 62.739 25.848 -9.778 -99.200 -91.000 TRP6 311 1.020 64.252 27.233 -8.665 -99.200 -91.000 PHE 323 1.000 80.435 19.624 -11.315 -99.200 -91.000 PHE 338 1.000 100.263 16.455 10.635 -99.200 -91.000 TYR 342 0.840 94.307 15.989 21.714 -99.200 -91.000 HIS 359 0.900 108.102 11.683 3.164 -99.200 -91.000 TYR 363 0.840 111.954 10.891 0.333 -99.200 -91.000 HIS 366 0.900 108.695 10.041 -5.558 -99.200 -91.000 TYR 367 0.840 104.159 12.024 -0.882 -99.200 -91.000 HIS 371 0.900 94.635 21.586 -9.687 -99.200 -91.000 PHE 372 1.000 96.002 17.965 -1.669 -99.200 -91.000