============================================================================= 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 12.747 7.778 19.063 -99.200 -91.000 TYR 10 0.840 17.545 -4.496 14.657 -99.200 -91.000 TYR 26 0.840 -0.959 2.798 8.670 -99.200 -91.000 TRP 36 1.040 -4.398 -2.918 -5.286 -99.200 -91.000 TRP6 36 1.020 -2.367 -3.296 -4.134 -99.200 -91.000 PHE 46 1.000 -4.462 -0.399 -0.894 -99.200 -91.000 PHE 60 1.000 9.139 10.021 -12.026 -99.200 -91.000 PHE 61 1.000 14.413 3.721 -6.862 -99.200 -91.000 PHE 66 1.000 10.966 13.446 1.593 -99.200 -91.000 PHE 68 1.000 10.721 13.807 -8.821 -99.200 -91.000 TRP 95 1.040 1.598 -2.706 -16.384 -99.200 -91.000 TRP6 95 1.020 1.002 -1.208 -14.641 -99.200 -91.000 TYR 106 0.840 3.697 9.936 -16.646 -99.200 -91.000 PHE 108 1.000 -6.319 4.345 -17.987 -99.200 -91.000 TYR 110 0.840 -0.379 13.337 -16.276 -99.200 -91.000 TYR 118 0.840 -11.407 7.195 -15.890 -99.200 -91.000 TRP 123 1.040 -8.422 19.614 -11.531 -99.200 -91.000 TRP6 123 1.020 -7.350 19.255 -13.600 -99.200 -91.000 TYR 136 0.840 -8.892 14.036 -20.867 -99.200 -91.000 HIS 137 0.900 -10.940 18.743 -14.368 -99.200 -91.000 PHE 149 1.000 1.710 9.168 -25.374 -99.200 -91.000 PHE 162 1.000 5.375 20.652 -16.907 -99.200 -91.000 TYR 176 0.840 3.592 23.150 -10.003 -99.200 -91.000 PHE 177 1.000 6.979 16.043 -12.735 -99.200 -91.000 TYR 184 0.840 -5.828 2.364 -22.552 -99.200 -91.000 TYR 186 0.840 -5.769 -6.336 -15.059 -99.200 -91.000 PHE 211 1.000 7.927 -8.814 -1.448 -99.200 -91.000 TYR 224 0.840 1.919 -6.374 -0.647 -99.200 -91.000 TYR 229 0.840 6.549 -11.634 -15.501 -99.200 -91.000 TYR 230 0.840 11.446 -4.448 -8.327 -99.200 -91.000 TRP 231 1.040 12.235 -1.687 -11.839 -99.200 -91.000 TRP6 231 1.020 14.185 -0.790 -10.841 -99.200 -91.000 TYR 242 0.840 1.779 -3.093 5.506 -99.200 -91.000 TYR 259 0.840 0.282 -7.610 13.447 -99.200 -91.000 TYR 270 0.840 8.928 6.199 22.738 -99.200 -91.000 TYR 279 0.840 8.617 -6.060 18.842 -99.200 -91.000 TYR 288 0.840 3.120 17.984 13.316 -99.200 -91.000 TYR 293 0.840 -2.185 29.387 11.434 -99.200 -91.000 TYR 294 0.840 0.317 35.865 17.467 -99.200 -91.000 HIS 298 0.900 -11.983 41.186 5.260 -99.200 -91.000 TYR 299 0.840 -9.757 34.125 1.036 -99.200 -91.000 TYR 325 0.840 11.214 36.267 21.535 -99.200 -91.000 PHE 336 1.000 2.550 17.786 29.814 -99.200 -91.000 PHE 352 1.000 10.433 19.077 3.389 -99.200 -91.000 PHE 355 1.000 13.583 22.592 -0.749 -99.200 -91.000 TYR 363 0.840 9.084 34.153 18.116 -99.200 -91.000 TRP 380 1.040 0.231 46.934 24.589 -99.200 -91.000 TRP6 380 1.020 -2.109 46.928 24.874 -99.200 -91.000 TYR 388 0.840 -4.270 39.592 34.034 -99.200 -91.000 TYR 400 0.840 -4.505 28.849 23.100 -99.200 -91.000 TYR 416 0.840 1.850 26.502 25.200 -99.200 -91.000 TRP 420 1.040 0.782 33.585 26.137 -99.200 -91.000 TRP6 420 1.020 -0.642 32.041 25.059 -99.200 -91.000 TYR 430 0.840 -14.672 30.476 20.037 -99.200 -91.000 PHE 437 1.000 -9.434 18.490 12.413 -99.200 -91.000 TRP 440 1.040 -8.863 25.085 14.818 -99.200 -91.000 TRP6 440 1.020 -7.722 24.318 12.906 -99.200 -91.000 HIS 443 0.900 -14.961 30.162 14.927 -99.200 -91.000 TRP 453 1.040 -10.285 33.174 15.425 -99.200 -91.000 TRP6 453 1.020 -8.014 33.047 14.781 -99.200 -91.000 TRP 460 1.040 -0.833 23.571 8.226 -99.200 -91.000 TRP6 460 1.020 -2.802 23.462 6.936 -99.200 -91.000 PHE 472 1.000 2.057 29.768 6.692 -99.200 -91.000 TYR 478 0.840 -6.485 25.072 3.523 -99.200 -91.000 PHE 480 1.000 -6.156 27.738 8.926 -99.200 -91.000 HIS 482 0.900 -8.391 35.497 7.472 -99.200 -91.000 PHE 483 1.000 0.994 36.332 6.770 -99.200 -91.000 TYR 505 0.840 17.644 33.134 -6.040 -99.200 -91.000 PHE 510 1.000 11.539 26.634 0.363 -99.200 -91.000 TYR 513 0.840 8.139 31.553 4.005 -99.200 -91.000 TYR 522 0.840 2.660 39.643 9.545 -99.200 -91.000 PHE 528 1.000 10.944 21.928 13.356 -99.200 -91.000 TYR 532 0.840 5.969 5.197 18.423 -99.200 -91.000 TYR 546 0.840 11.332 10.559 5.584 -99.200 -91.000 TRP 552 1.040 8.433 -2.218 0.764 -99.200 -91.000 TRP6 552 1.020 7.746 -2.998 2.888 -99.200 -91.000