============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 8 1.000 26.556 41.716 103.228 -99.200 -91.000 TYR 13 0.840 16.361 37.945 94.623 -99.200 -91.000 PHE 16 1.000 9.126 41.249 97.337 -99.200 -91.000 HIS 32 0.900 -6.612 56.312 89.925 -99.200 -91.000 TYR 47 0.840 4.968 44.374 83.439 -99.200 -91.000 HIS 54 0.900 -5.149 46.901 92.656 -99.200 -91.000 TYR 72 0.840 23.972 61.299 73.177 -99.200 -91.000 TRP 79 1.040 28.055 57.240 68.328 -99.200 -91.000 TRP6 79 1.020 27.768 58.310 70.425 -99.200 -91.000 TYR 80 0.840 24.595 50.971 73.165 -99.200 -91.000 HIS 92 0.900 22.121 42.203 91.174 -99.200 -91.000 TYR 98 0.840 9.878 42.522 85.768 -99.200 -91.000 PHE 102 1.000 9.308 43.789 79.991 -99.200 -91.000 PHE 109 1.000 30.707 46.102 81.708 -99.200 -91.000 TRP 117 1.040 47.766 49.801 78.899 -99.200 -91.000 TRP6 117 1.020 49.981 48.974 78.814 -99.200 -91.000 TYR 118 0.840 46.192 47.575 87.991 -99.200 -91.000 PHE 119 1.000 50.746 56.716 84.111 -99.200 -91.000 TYR 139 0.840 49.772 51.123 96.016 -99.200 -91.000 TYR 154 0.840 37.280 44.601 100.864 -99.200 -91.000 TYR 172 0.840 27.081 42.167 117.900 -99.200 -91.000 TYR 177 0.840 32.177 44.861 112.037 -99.200 -91.000 TYR 180 0.840 34.075 49.697 113.398 -99.200 -91.000 TYR 185 0.840 36.715 45.670 109.079 -99.200 -91.000 TYR 210 0.840 39.692 53.649 101.847 -99.200 -91.000 TYR 211 0.840 32.456 60.015 102.336 -99.200 -91.000 PHE 214 1.000 33.888 46.992 106.211 -99.200 -91.000 HIS 220 0.900 32.124 47.325 95.053 -99.200 -91.000 PHE 224 1.000 31.214 45.441 91.301 -99.200 -91.000 TYR 226 0.840 32.740 36.371 97.639 -99.200 -91.000 PHE 230 1.000 29.557 41.923 87.474 -99.200 -91.000 TYR 245 0.840 6.168 54.436 77.594 -99.200 -91.000 HIS 253 0.900 -1.089 59.938 81.966 -99.200 -91.000 PHE 254 1.000 6.827 59.174 79.374 -99.200 -91.000 TYR 272 0.840 -0.660 65.760 86.343 -99.200 -91.000 TYR 286 0.840 -4.320 51.999 98.831 -99.200 -91.000 PHE 301 1.000 4.904 64.103 100.301 -99.200 -91.000 HIS 311 0.900 17.576 63.642 110.719 -99.200 -91.000 HIS 317 0.900 27.080 61.246 101.171 -99.200 -91.000 TYR 318 0.840 20.728 59.912 96.736 -99.200 -91.000 PHE 325 1.000 29.416 57.703 78.515 -99.200 -91.000 PHE 332 1.000 42.767 55.036 72.077 -99.200 -91.000 TRP 333 1.040 39.615 49.988 72.795 -99.200 -91.000 TRP6 333 1.020 38.662 52.029 72.046 -99.200 -91.000 HIS 339 0.900 35.680 43.813 72.746 -99.200 -91.000 PHE 351 1.000 38.842 52.734 89.073 -99.200 -91.000 TYR 353 0.840 34.701 50.496 83.922 -99.200 -91.000 TYR 354 0.840 40.273 50.303 77.765 -99.200 -91.000 HIS 357 0.900 28.881 48.082 73.426 -99.200 -91.000 PHE 359 1.000 28.105 50.793 69.321 -99.200 -91.000 TYR 369 0.840 31.287 54.604 86.908 -99.200 -91.000 PHE 377 1.000 40.274 66.894 89.227 -99.200 -91.000 PHE 378 1.000 36.923 64.399 85.643 -99.200 -91.000 PHE 383 1.000 31.245 67.802 76.220 -99.200 -91.000 PHE 391 1.000 40.515 63.917 73.651 -99.200 -91.000 HIS 398 0.900 45.110 52.874 76.009 -99.200 -91.000 PHE 408 1.000 44.168 57.395 66.626 -99.200 -91.000 TYR 410 0.840 32.549 63.016 68.703 -99.200 -91.000 TRP 417 1.040 24.331 59.621 86.255 -99.200 -91.000 TRP6 417 1.020 22.122 59.769 85.385 -99.200 -91.000 TYR 422 0.840 13.230 66.073 85.865 -99.200 -91.000 PHE 430 1.000 21.185 54.121 103.517 -99.200 -91.000 TYR 433 0.840 26.508 55.215 114.411 -99.200 -91.000 PHE 435 1.000 23.202 50.215 104.660 -99.200 -91.000 HIS 437 0.900 20.857 55.871 114.193 -99.200 -91.000 PHE 438 1.000 18.850 58.880 108.708 -99.200 -91.000 TYR 450 0.840 1.508 51.798 100.872 -99.200 -91.000 PHE 451 1.000 7.209 58.115 100.793 -99.200 -91.000 TYR 455 0.840 14.234 57.036 98.947 -99.200 -91.000 HIS 460 0.900 21.609 52.000 99.723 -99.200 -91.000 TRP 462 1.040 24.317 46.536 92.844 -99.200 -91.000 TRP6 462 1.020 25.674 46.169 90.935 -99.200 -91.000