============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 5 1.000 12.106 16.097 -3.342 -99.200 -91.000 TYR 31 0.840 17.758 35.361 12.406 -99.200 -91.000 HIS 32 0.900 20.748 39.812 12.303 -99.200 -91.000 HIS 45 0.900 -1.826 23.902 -8.091 -99.200 -91.000 PHE 48 1.000 5.671 22.220 -6.862 -99.200 -91.000 PHE 49 1.000 15.985 21.779 -2.914 -99.200 -91.000 PHE 61 1.000 10.232 31.679 -4.624 -99.200 -91.000 TRP 64 1.040 3.779 32.897 -4.085 -99.200 -91.000 TRP6 64 1.020 5.080 31.686 -2.520 -99.200 -91.000 PHE 75 1.000 9.917 25.554 13.776 -99.200 -91.000 TRP 86 1.040 20.921 40.917 7.266 -99.200 -91.000 TRP6 86 1.020 22.704 42.442 7.601 -99.200 -91.000 PHE 96 1.000 0.364 27.441 11.903 -99.200 -91.000 TYR 103 0.840 6.975 31.054 23.575 -99.200 -91.000 TYR 123 0.840 3.796 14.734 9.856 -99.200 -91.000 TYR 133 0.840 20.487 21.220 8.250 -99.200 -91.000 HIS 150 0.900 15.553 18.219 7.492 -99.200 -91.000 TRP 159 1.040 -0.378 21.026 2.618 -99.200 -91.000 TRP6 159 1.020 -1.034 23.144 1.782 -99.200 -91.000 PHE 165 1.000 1.111 22.304 16.367 -99.200 -91.000 PHE 194 1.000 17.845 44.806 7.062 -99.200 -91.000 TYR 223 0.840 49.274 38.139 40.508 -99.200 -91.000 PHE 230 1.000 45.800 34.354 43.586 -99.200 -91.000 PHE 243 1.000 37.449 30.822 51.462 -99.200 -91.000 TYR 258 0.840 38.138 25.949 50.431 -99.200 -91.000 TYR 271 0.840 37.042 37.921 59.422 -99.200 -91.000 HIS 272 0.900 44.918 39.761 53.720 -99.200 -91.000 HIS 280 0.900 38.946 48.490 41.721 -99.200 -91.000 TYR 281 0.840 41.333 40.306 38.371 -99.200 -91.000 TYR 291 0.840 28.379 43.699 30.340 -99.200 -91.000 HIS 307 0.900 22.659 44.486 12.125 -99.200 -91.000 PHE 310 1.000 15.207 42.067 20.352 -99.200 -91.000 PHE 344 1.000 25.280 49.418 23.215 -99.200 -91.000 TRP 351 1.040 18.101 60.498 12.560 -99.200 -91.000 TRP6 351 1.020 16.740 58.580 12.286 -99.200 -91.000 PHE 354 1.000 11.046 59.201 23.726 -99.200 -91.000 TYR 358 0.840 4.541 49.789 30.008 -99.200 -91.000 HIS 368 0.900 -6.680 44.408 36.010 -99.200 -91.000 PHE 379 1.000 1.170 50.468 42.114 -99.200 -91.000 HIS 386 0.900 9.905 49.642 46.000 -99.200 -91.000 PHE 394 1.000 9.434 47.472 58.189 -99.200 -91.000 PHE 414 1.000 12.694 44.822 43.740 -99.200 -91.000 TYR 418 0.840 11.148 39.037 40.084 -99.200 -91.000 TYR 423 0.840 16.643 28.987 51.715 -99.200 -91.000 PHE 439 1.000 11.138 42.122 57.811 -99.200 -91.000 TYR 443 0.840 2.886 42.533 50.526 -99.200 -91.000 PHE 444 1.000 1.128 37.059 51.762 -99.200 -91.000 PHE 447 1.000 -0.029 46.117 50.600 -99.200 -91.000 TYR 453 0.840 -2.516 36.313 42.137 -99.200 -91.000 TYR 466 0.840 -4.739 25.745 31.977 -99.200 -91.000 HIS 472 0.900 -7.741 34.419 27.046 -99.200 -91.000 TYR 476 0.840 -0.527 22.995 29.811 -99.200 -91.000 PHE 485 1.000 8.523 22.748 51.687 -99.200 -91.000 PHE 490 1.000 11.097 26.885 40.181 -99.200 -91.000 HIS 527 0.900 14.534 53.371 12.970 -99.200 -91.000 HIS 533 0.900 13.679 41.364 30.108 -99.200 -91.000 TYR 570 0.840 8.399 61.504 28.697 -99.200 -91.000 HIS 571 0.900 14.353 59.772 31.886 -99.200 -91.000 TYR 572 0.840 14.811 64.510 24.516 -99.200 -91.000 TRP 576 1.040 20.266 52.500 26.245 -99.200 -91.000 TRP6 576 1.020 20.776 50.200 26.024 -99.200 -91.000 TYR 577 0.840 26.093 57.887 31.113 -99.200 -91.000