============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 6 1.000 12.719 7.917 19.143 -99.200 -91.000 TYR 10 0.840 17.516 -4.376 14.715 -99.200 -91.000 TYR 26 0.840 -0.975 2.913 8.754 -99.200 -91.000 TRP 36 1.040 -4.358 -2.825 -5.145 -99.200 -91.000 TRP6 36 1.020 -2.351 -3.165 -4.002 -99.200 -91.000 PHE 46 1.000 -4.488 -0.178 -0.787 -99.200 -91.000 PHE 60 1.000 9.228 10.109 -11.890 -99.200 -91.000 PHE 61 1.000 14.400 3.824 -6.778 -99.200 -91.000 PHE 66 1.000 11.044 13.630 1.593 -99.200 -91.000 PHE 68 1.000 10.802 13.845 -8.742 -99.200 -91.000 TRP 95 1.040 1.654 -2.670 -16.310 -99.200 -91.000 TRP6 95 1.020 1.119 -1.199 -14.579 -99.200 -91.000 TYR 106 0.840 3.715 10.092 -16.529 -99.200 -91.000 PHE 108 1.000 -6.314 4.498 -18.042 -99.200 -91.000 TYR 110 0.840 -0.319 13.344 -16.280 -99.200 -91.000 TYR 118 0.840 -11.367 7.236 -15.772 -99.200 -91.000 TRP 123 1.040 -8.383 19.654 -11.490 -99.200 -91.000 TRP6 123 1.020 -7.262 19.344 -13.522 -99.200 -91.000 TYR 136 0.840 -8.832 14.093 -20.827 -99.200 -91.000 HIS 137 0.900 -10.851 18.761 -14.463 -99.200 -91.000 PHE 149 1.000 1.810 9.147 -25.245 -99.200 -91.000 PHE 162 1.000 5.371 20.623 -16.782 -99.200 -91.000 TYR 176 0.840 3.822 23.103 -9.939 -99.200 -91.000 PHE 177 1.000 6.974 16.050 -12.689 -99.200 -91.000 TYR 184 0.840 -5.787 2.239 -22.498 -99.200 -91.000 TYR 186 0.840 -5.706 -6.232 -14.837 -99.200 -91.000 PHE 211 1.000 7.938 -8.707 -1.243 -99.200 -91.000 TYR 224 0.840 1.875 -6.214 -0.642 -99.200 -91.000 TYR 229 0.840 6.618 -11.444 -15.302 -99.200 -91.000 TYR 230 0.840 11.402 -4.352 -8.174 -99.200 -91.000 TRP 231 1.040 12.229 -1.705 -11.696 -99.200 -91.000 TRP6 231 1.020 14.093 -0.751 -10.634 -99.200 -91.000 TYR 242 0.840 1.719 -2.986 5.687 -99.200 -91.000 TYR 259 0.840 0.204 -7.475 13.568 -99.200 -91.000 TYR 270 0.840 8.744 6.332 22.659 -99.200 -91.000 TYR 279 0.840 8.584 -5.919 18.892 -99.200 -91.000 TYR 288 0.840 3.071 18.056 13.253 -99.200 -91.000 TYR 293 0.840 -2.229 29.494 11.324 -99.200 -91.000 TYR 294 0.840 0.205 35.982 17.340 -99.200 -91.000 HIS 298 0.900 -11.927 41.301 5.202 -99.200 -91.000 TYR 299 0.840 -9.783 34.167 0.950 -99.200 -91.000 TYR 325 0.840 11.052 36.432 21.533 -99.200 -91.000 PHE 336 1.000 2.484 17.957 29.692 -99.200 -91.000 PHE 352 1.000 10.448 19.180 3.378 -99.200 -91.000 PHE 355 1.000 13.638 22.766 -0.740 -99.200 -91.000 TYR 363 0.840 9.005 34.276 18.103 -99.200 -91.000 TRP 380 1.040 0.136 47.146 24.667 -99.200 -91.000 TRP6 380 1.020 -2.158 47.039 24.881 -99.200 -91.000 TYR 388 0.840 -4.452 39.805 33.766 -99.200 -91.000 TYR 400 0.840 -4.567 29.020 22.924 -99.200 -91.000 TYR 416 0.840 1.779 26.628 25.001 -99.200 -91.000 TRP 420 1.040 0.768 33.742 25.943 -99.200 -91.000 TRP6 420 1.020 -0.599 32.205 24.866 -99.200 -91.000 TYR 430 0.840 -14.756 30.554 19.847 -99.200 -91.000 PHE 437 1.000 -9.516 18.583 12.444 -99.200 -91.000 TRP 440 1.040 -8.966 25.175 14.771 -99.200 -91.000 TRP6 440 1.020 -7.775 24.396 12.939 -99.200 -91.000 HIS 443 0.900 -15.053 30.327 14.739 -99.200 -91.000 TRP 453 1.040 -10.319 33.298 15.347 -99.200 -91.000 TRP6 453 1.020 -8.078 33.133 14.756 -99.200 -91.000 TRP 460 1.040 -0.844 23.630 8.169 -99.200 -91.000 TRP6 460 1.020 -2.776 23.573 6.874 -99.200 -91.000 PHE 472 1.000 2.141 29.792 6.554 -99.200 -91.000 TYR 478 0.840 -6.766 25.305 3.537 -99.200 -91.000 PHE 480 1.000 -6.266 27.840 8.871 -99.200 -91.000 HIS 482 0.900 -8.377 35.532 7.356 -99.200 -91.000 PHE 483 1.000 0.919 36.438 6.656 -99.200 -91.000 TYR 505 0.840 17.641 33.142 -6.103 -99.200 -91.000 PHE 510 1.000 11.562 26.784 0.410 -99.200 -91.000 TYR 513 0.840 8.077 31.636 3.926 -99.200 -91.000 TYR 522 0.840 2.680 39.769 9.387 -99.200 -91.000 PHE 528 1.000 10.945 21.985 13.196 -99.200 -91.000 TYR 532 0.840 6.036 5.316 18.414 -99.200 -91.000 TYR 546 0.840 11.278 10.667 5.647 -99.200 -91.000 TRP 552 1.040 8.481 -2.113 0.878 -99.200 -91.000 TRP6 552 1.020 7.724 -2.839 2.970 -99.200 -91.000