============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 2 0.900 29.027 136.844 62.086 -99.200 -91.000 PHE 5 1.000 38.838 147.428 68.377 -99.200 -91.000 TYR 7 0.840 38.532 153.311 67.295 -99.200 -91.000 PHE 13 1.000 40.273 156.507 79.440 -99.200 -91.000 HIS 17 0.900 45.410 162.813 67.803 -99.200 -91.000 TYR 21 0.840 48.646 162.096 64.007 -99.200 -91.000 HIS 30 0.900 47.673 143.983 53.886 -99.200 -91.000 HIS 31 0.900 52.272 147.009 50.946 -99.200 -91.000 HIS 34 0.900 47.900 139.740 53.529 -99.200 -91.000 PHE 43 1.000 58.033 129.071 62.235 -99.200 -91.000 TRP 46 1.040 49.411 132.598 60.979 -99.200 -91.000 TRP6 46 1.020 48.268 134.660 60.867 -99.200 -91.000 TYR 53 0.840 39.835 123.584 54.173 -99.200 -91.000 PHE 58 1.000 37.052 120.372 56.746 -99.200 -91.000 TYR 84 0.840 44.806 122.171 77.664 -99.200 -91.000 HIS 95 0.900 24.479 121.280 79.193 -99.200 -91.000 PHE 97 1.000 26.908 122.993 84.748 -99.200 -91.000 TYR 98 0.840 30.515 117.593 75.461 -99.200 -91.000 PHE 113 1.000 40.911 118.997 76.134 -99.200 -91.000 TYR 122 0.840 44.138 116.303 84.821 -99.200 -91.000 PHE 133 1.000 40.914 104.651 76.915 -99.200 -91.000 PHE 151 1.000 50.875 108.006 72.412 -99.200 -91.000 PHE 154 1.000 46.245 108.544 80.954 -99.200 -91.000 TYR 162 0.840 39.444 99.246 73.687 -99.200 -91.000 TYR 172 0.840 41.305 107.982 65.690 -99.200 -91.000 TYR 191 0.840 49.545 104.477 66.899 -99.200 -91.000 PHE 194 1.000 43.470 113.034 60.957 -99.200 -91.000 PHE 204 1.000 49.827 133.099 65.005 -99.200 -91.000 PHE 234 1.000 38.513 140.654 60.624 -99.200 -91.000 TYR 245 0.840 45.789 144.863 59.056 -99.200 -91.000 TYR 247 0.840 42.590 143.868 69.995 -99.200 -91.000 TYR 255 0.840 53.980 148.307 75.622 -99.200 -91.000 TYR 266 0.840 30.101 141.729 81.491 -99.200 -91.000 TYR 272 0.840 40.257 125.971 79.722 -99.200 -91.000 PHE 273 1.000 38.398 133.367 71.808 -99.200 -91.000 TRP 276 1.040 43.487 130.171 70.684 -99.200 -91.000 TRP6 276 1.020 42.917 132.154 69.561 -99.200 -91.000 TRP 277 1.040 43.272 137.989 73.638 -99.200 -91.000 TRP6 277 1.020 44.150 138.933 75.610 -99.200 -91.000 PHE 281 1.000 46.672 139.592 70.759 -99.200 -91.000 PHE 293 1.000 50.654 139.630 83.038 -99.200 -91.000 PHE 299 1.000 34.736 142.120 84.795 -99.200 -91.000 HIS 304 0.900 30.164 140.540 93.174 -99.200 -91.000 TYR 309 0.840 44.861 146.428 90.962 -99.200 -91.000 PHE 318 1.000 44.781 147.622 76.517 -99.200 -91.000 HIS 329 0.900 20.378 127.080 76.142 -99.200 -91.000 TYR 345 0.840 14.180 146.859 89.362 -99.200 -91.000 PHE 353 1.000 16.730 144.977 80.845 -99.200 -91.000 TYR 359 0.840 28.928 145.576 77.450 -99.200 -91.000 HIS 366 0.900 35.422 148.191 85.277 -99.200 -91.000 TYR 384 0.840 30.183 132.583 59.321 -99.200 -91.000 PHE 386 1.000 36.771 128.651 68.030 -99.200 -91.000 TYR 388 0.840 34.405 137.571 60.825 -99.200 -91.000 TYR 391 0.840 42.423 135.177 59.121 -99.200 -91.000 PHE 392 1.000 39.164 141.342 65.859 -99.200 -91.000 PHE 393 1.000 40.453 138.496 69.819 -99.200 -91.000 TYR 401 0.840 55.573 141.211 61.223 -99.200 -91.000 PHE 408 1.000 54.006 135.709 62.712 -99.200 -91.000 TYR 416 0.840 59.907 125.216 80.315 -99.200 -91.000 PHE 420 1.000 64.903 118.854 77.877 -99.200 -91.000 PHE 428 1.000 70.712 118.553 78.366 -99.200 -91.000