============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 2 1.000 11.899 13.819 2.685 -99.200 -91.000 TYR 12 0.840 17.448 15.764 24.509 -99.200 -91.000 TYR 17 0.840 12.994 20.049 18.437 -99.200 -91.000 PHE 37 1.000 -4.986 19.921 22.882 -99.200 -91.000 PHE 41 1.000 -6.818 16.762 24.307 -99.200 -91.000 TYR 43 0.840 -16.435 18.918 27.324 -99.200 -91.000 TYR 50 0.840 -10.075 16.896 27.982 -99.200 -91.000 TYR 51 0.840 -15.973 11.682 25.286 -99.200 -91.000 TYR 53 0.840 -15.147 8.840 36.955 -99.200 -91.000 TYR 59 0.840 -13.624 17.731 36.424 -99.200 -91.000 HIS 62 0.900 -12.040 16.730 31.597 -99.200 -91.000 TYR 63 0.840 -13.310 8.810 30.444 -99.200 -91.000 TRP 82 1.040 0.321 7.474 22.686 -99.200 -91.000 TRP6 82 1.020 -0.909 6.055 21.258 -99.200 -91.000 PHE 96 1.000 0.730 16.816 31.820 -99.200 -91.000 TRP 100 1.040 -0.159 13.280 36.910 -99.200 -91.000 TRP6 100 1.020 0.425 11.000 36.665 -99.200 -91.000 PHE 102 1.000 -9.754 8.371 34.464 -99.200 -91.000 TYR 106 0.840 -10.636 8.190 39.498 -99.200 -91.000 HIS 113 0.900 -2.529 -5.771 43.361 -99.200 -91.000 TYR 122 0.840 0.058 4.894 36.811 -99.200 -91.000 TRP 124 1.040 -4.432 -3.871 29.618 -99.200 -91.000 TRP6 124 1.020 -5.469 -3.612 27.511 -99.200 -91.000 PHE 133 1.000 -20.355 5.596 41.128 -99.200 -91.000 TYR 135 0.840 -15.332 -2.308 35.850 -99.200 -91.000 TYR 148 0.840 4.380 7.922 24.047 -99.200 -91.000 PHE 149 1.000 0.082 7.451 32.335 -99.200 -91.000 PHE 151 1.000 8.610 12.757 25.833 -99.200 -91.000 TRP 160 1.040 3.117 23.882 31.640 -99.200 -91.000 TRP6 160 1.020 1.915 21.889 31.213 -99.200 -91.000 PHE 166 1.000 -1.691 16.662 39.321 -99.200 -91.000 TYR 168 0.840 2.842 19.263 36.211 -99.200 -91.000 TYR 169 0.840 12.648 15.961 38.529 -99.200 -91.000 PHE 191 1.000 2.444 -8.167 25.452 -99.200 -91.000 TYR 194 0.840 1.619 -10.670 36.007 -99.200 -91.000 TYR 203 0.840 4.573 -2.284 24.369 -99.200 -91.000 HIS 204 0.900 12.434 -1.807 22.547 -99.200 -91.000 PHE 208 1.000 9.194 9.237 24.273 -99.200 -91.000 TYR 209 0.840 13.760 3.743 26.255 -99.200 -91.000 TYR 211 0.840 12.857 14.555 28.291 -99.200 -91.000 PHE 212 1.000 12.017 8.257 30.036 -99.200 -91.000 TYR 224 0.840 17.819 1.158 34.294 -99.200 -91.000 TRP 225 1.040 16.233 5.875 33.244 -99.200 -91.000 TRP6 225 1.020 14.567 4.450 32.370 -99.200 -91.000 HIS 239 0.900 11.390 -6.777 14.985 -99.200 -91.000 PHE 240 1.000 12.768 -1.738 11.593 -99.200 -91.000 HIS 248 0.900 9.398 -12.430 9.855 -99.200 -91.000 TRP 249 1.040 8.974 -11.222 1.715 -99.200 -91.000 TRP6 249 1.020 10.632 -10.782 0.070 -99.200 -91.000 PHE 254 1.000 1.243 -8.455 19.482 -99.200 -91.000 TYR 266 0.840 -2.376 -16.771 18.410 -99.200 -91.000 PHE 268 1.000 0.621 -13.305 25.499 -99.200 -91.000 TRP 277 1.040 -0.737 -11.916 11.864 -99.200 -91.000 TRP6 277 1.020 -3.051 -11.549 12.147 -99.200 -91.000 TYR 278 0.840 2.720 -3.114 9.382 -99.200 -91.000 PHE 280 1.000 -5.220 -3.826 14.263 -99.200 -91.000 TRP 283 1.040 -0.894 -0.360 11.768 -99.200 -91.000 TRP6 283 1.020 -2.967 0.634 12.288 -99.200 -91.000 HIS 294 0.900 12.489 16.161 14.160 -99.200 -91.000 TRP 301 1.040 19.740 2.289 13.745 -99.200 -91.000 TRP6 301 1.020 17.478 2.100 14.433 -99.200 -91.000 HIS 302 0.900 17.970 6.051 13.559 -99.200 -91.000 PHE 312 1.000 5.125 -5.578 2.074 -99.200 -91.000 TYR 315 0.840 5.450 -5.803 -4.274 -99.200 -91.000 TYR 325 0.840 -0.158 1.920 3.376 -99.200 -91.000 TYR 329 0.840 0.388 -5.868 4.027 -99.200 -91.000 TYR 331 0.840 5.780 -15.924 8.402 -99.200 -91.000 PHE 364 1.000 4.283 5.465 2.222 -99.200 -91.000 PHE 365 1.000 3.377 15.968 5.101 -99.200 -91.000 PHE 368 1.000 -0.734 13.127 8.934 -99.200 -91.000 TRP 369 1.040 -1.154 18.911 4.766 -99.200 -91.000 TRP6 369 1.020 -0.426 19.293 6.968 -99.200 -91.000 TYR 378 0.840 -14.036 0.556 13.894 -99.200 -91.000 TYR 380 0.840 -7.845 4.738 22.146 -99.200 -91.000 TYR 381 0.840 -3.781 2.147 17.654 -99.200 -91.000 TYR 386 0.840 -5.136 13.814 11.705 -99.200 -91.000 HIS 392 0.900 6.178 12.610 16.750 -99.200 -91.000 PHE 397 1.000 6.745 13.936 20.588 -99.200 -91.000 PHE 399 1.000 13.008 14.062 23.312 -99.200 -91.000 TYR 400 0.840 9.196 22.049 25.415 -99.200 -91.000 PHE 404 1.000 17.695 18.302 36.864 -99.200 -91.000