============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 6 0.900 50.218 101.467 11.215 -99.200 -91.000 HIS 15 0.900 34.571 100.163 10.882 -99.200 -91.000 PHE 21 1.000 36.533 111.648 23.358 -99.200 -91.000 PHE 33 1.000 46.574 105.438 22.312 -99.200 -91.000 PHE 41 1.000 44.577 108.612 24.864 -99.200 -91.000 HIS 46 0.900 37.101 107.973 37.097 -99.200 -91.000 PHE 48 1.000 30.943 108.824 34.540 -99.200 -91.000 TRP 68 1.040 43.831 102.798 25.816 -99.200 -91.000 TRP6 68 1.020 44.284 101.334 24.005 -99.200 -91.000 HIS 102 0.900 54.104 85.510 28.757 -99.200 -91.000 PHE 105 1.000 48.679 82.163 35.263 -99.200 -91.000 HIS 110 0.900 50.671 94.802 40.548 -99.200 -91.000 TYR 125 0.840 32.631 91.380 19.358 -99.200 -91.000 HIS 133 0.900 46.460 86.967 11.836 -99.200 -91.000 PHE 155 1.000 36.548 94.981 27.363 -99.200 -91.000 TRP 192 1.040 7.222 95.768 8.083 -99.200 -91.000 TRP6 192 1.020 6.672 98.015 7.565 -99.200 -91.000 HIS 208 0.900 -9.493 114.716 22.004 -99.200 -91.000 TYR 241 0.840 13.585 111.940 31.816 -99.200 -91.000 HIS 251 0.900 4.783 122.460 15.374 -99.200 -91.000 TYR 255 0.840 -0.331 118.944 23.185 -99.200 -91.000 TYR 261 0.840 11.170 112.688 40.034 -99.200 -91.000 PHE 268 1.000 -2.336 122.867 36.035 -99.200 -91.000 PHE 275 1.000 0.434 111.197 28.906 -99.200 -91.000 TYR 286 0.840 8.028 102.121 25.553 -99.200 -91.000 TYR 288 0.840 10.090 99.335 31.576 -99.200 -91.000 TRP 297 1.040 0.576 104.794 28.013 -99.200 -91.000 TRP6 297 1.020 2.764 104.090 27.399 -99.200 -91.000 TYR 319 0.840 3.862 99.261 25.341 -99.200 -91.000 PHE 332 1.000 4.289 103.325 12.131 -99.200 -91.000 HIS 335 0.900 2.420 100.308 5.166 -99.200 -91.000 PHE 336 1.000 0.047 105.431 11.028 -99.200 -91.000 PHE 343 1.000 -6.895 107.405 8.267 -99.200 -91.000 HIS 349 0.900 -4.948 115.996 24.629 -99.200 -91.000 PHE 361 1.000 7.481 126.318 38.800 -99.200 -91.000 TYR 368 0.840 11.619 132.348 45.866 -99.200 -91.000 HIS 375 0.900 10.721 128.094 40.142 -99.200 -91.000 PHE 402 1.000 13.165 117.958 43.167 -99.200 -91.000 PHE 403 1.000 20.756 119.029 38.479 -99.200 -91.000 HIS 405 0.900 12.675 114.625 38.488 -99.200 -91.000 TYR 406 0.840 12.673 122.263 39.480 -99.200 -91.000 PHE 410 1.000 9.681 123.854 34.412 -99.200 -91.000 PHE 417 1.000 20.016 112.714 19.723 -99.200 -91.000 PHE 419 1.000 17.451 118.422 29.071 -99.200 -91.000 PHE 428 1.000 27.351 110.632 42.056 -99.200 -91.000 TYR 430 0.840 25.240 112.027 30.657 -99.200 -91.000 PHE 448 1.000 24.395 128.806 27.803 -99.200 -91.000 PHE 456 1.000 30.913 120.758 38.397 -99.200 -91.000 HIS 457 0.900 33.803 118.369 44.876 -99.200 -91.000 TYR 489 0.840 13.686 108.654 45.216 -99.200 -91.000 HIS 494 0.900 12.944 105.307 55.347 -99.200 -91.000 HIS 495 0.900 5.526 109.513 55.723 -99.200 -91.000 HIS 498 0.900 20.553 109.013 59.616 -99.200 -91.000 PHE 504 1.000 27.394 115.827 49.405 -99.200 -91.000 PHE 509 1.000 30.686 122.885 43.965 -99.200 -91.000 PHE 543 1.000 32.243 133.056 33.782 -99.200 -91.000 TYR 551 0.840 16.711 121.356 45.080 -99.200 -91.000