============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 3 0.840 18.173 43.261 -47.335 -99.200 -91.000 PHE 11 1.000 21.602 39.713 -42.691 -99.200 -91.000 TYR 13 0.840 15.995 33.813 -38.604 -99.200 -91.000 TYR 20 0.840 11.373 39.691 -27.287 -99.200 -91.000 TYR 40 0.840 13.548 38.571 -16.484 -99.200 -91.000 PHE 42 1.000 15.573 34.667 -10.349 -99.200 -91.000 TYR 43 0.840 7.382 35.165 -10.953 -99.200 -91.000 PHE 50 1.000 14.048 28.677 -22.239 -99.200 -91.000 PHE 63 1.000 18.914 34.852 -16.518 -99.200 -91.000 PHE 71 1.000 16.489 29.410 -17.996 -99.200 -91.000 PHE 84 1.000 27.407 37.369 -11.641 -99.200 -91.000 TRP 92 1.040 23.280 39.661 9.380 -99.200 -91.000 TRP6 92 1.020 24.935 41.127 10.183 -99.200 -91.000 TRP 97 1.040 39.197 32.122 5.627 -99.200 -91.000 TRP6 97 1.020 36.993 31.716 4.897 -99.200 -91.000 TRP 103 1.040 40.509 25.110 8.355 -99.200 -91.000 TRP6 103 1.020 38.531 25.729 7.250 -99.200 -91.000 TYR 122 0.840 30.095 28.658 6.189 -99.200 -91.000 TYR 129 0.840 22.795 25.712 14.778 -99.200 -91.000 PHE 132 1.000 32.851 26.418 12.895 -99.200 -91.000 HIS 163 0.900 29.707 24.451 -22.104 -99.200 -91.000 PHE 172 1.000 24.912 28.179 -11.451 -99.200 -91.000 PHE 174 1.000 22.435 21.141 -14.631 -99.200 -91.000 HIS 178 0.900 17.222 11.302 -16.840 -99.200 -91.000 PHE 179 1.000 21.760 10.417 -21.389 -99.200 -91.000 PHE 198 1.000 24.428 17.436 -12.955 -99.200 -91.000 TRP 205 1.040 17.784 4.665 -9.996 -99.200 -91.000 TRP6 205 1.020 19.342 4.831 -8.236 -99.200 -91.000 TYR 210 0.840 29.770 12.742 -17.741 -99.200 -91.000 TYR 218 0.840 34.302 32.346 -0.576 -99.200 -91.000 PHE 226 1.000 27.169 14.019 -9.420 -99.200 -91.000 PHE 233 1.000 26.698 -3.156 -15.792 -99.200 -91.000 PHE 242 1.000 33.868 21.329 -8.915 -99.200 -91.000 TYR 245 0.840 38.698 29.034 -1.005 -99.200 -91.000 TRP 255 1.040 23.041 14.785 -0.994 -99.200 -91.000 TRP6 255 1.020 21.625 15.649 0.686 -99.200 -91.000 TYR 267 0.840 24.054 1.830 -6.492 -99.200 -91.000 PHE 271 1.000 32.149 10.794 -7.704 -99.200 -91.000 TYR 278 0.840 42.937 25.841 2.222 -99.200 -91.000 TRP 281 1.040 30.761 20.015 8.042 -99.200 -91.000 TRP6 281 1.020 30.130 18.409 9.657 -99.200 -91.000 PHE 284 1.000 37.303 14.583 -4.224 -99.200 -91.000 TYR 302 0.840 21.269 -3.413 -5.419 -99.200 -91.000 TYR 307 0.840 24.514 -5.876 -2.741 -99.200 -91.000 HIS 310 0.900 28.360 2.287 6.519 -99.200 -91.000 HIS 316 0.900 30.162 5.959 -7.017 -99.200 -91.000 PHE 331 1.000 38.636 9.074 -1.178 -99.200 -91.000 TYR 339 0.840 39.824 -3.488 -7.898 -99.200 -91.000 TYR 354 0.840 35.039 7.337 9.198 -99.200 -91.000 HIS 358 0.900 34.320 -7.059 3.959 -99.200 -91.000 PHE 362 1.000 40.593 1.898 -0.152 -99.200 -91.000 PHE 375 1.000 38.740 19.076 14.722 -99.200 -91.000 TYR 381 0.840 37.767 2.975 10.981 -99.200 -91.000 PHE 443 1.000 72.735 9.022 4.328 -99.200 -91.000 TYR 445 0.840 70.475 8.175 13.944 -99.200 -91.000 HIS 455 0.900 53.478 -3.167 15.670 -99.200 -91.000 TYR 467 0.840 71.069 -1.861 16.972 -99.200 -91.000 HIS 469 0.900 75.983 -0.418 17.306 -99.200 -91.000 TYR 480 0.840 79.871 -2.992 18.203 -99.200 -91.000 HIS 500 0.900 82.987 -3.961 21.698 -99.200 -91.000 PHE 510 1.000 78.792 -16.375 30.315 -99.200 -91.000 PHE 519 1.000 66.626 -21.561 30.676 -99.200 -91.000 PHE 526 1.000 78.308 -24.929 21.822 -99.200 -91.000 TYR 529 0.840 75.069 -24.926 32.163 -99.200 -91.000 TRP 530 1.040 79.393 -17.901 35.915 -99.200 -91.000 TRP6 530 1.020 81.539 -18.041 34.958 -99.200 -91.000