============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TRP 28 1.040 -2.606 34.896 81.172 -99.200 -91.000 TRP6 28 1.020 -2.835 34.738 83.523 -99.200 -91.000 HIS 31 0.900 -7.379 30.544 84.576 -99.200 -91.000 HIS 38 0.900 -20.614 39.214 84.798 -99.200 -91.000 PHE 42 1.000 -5.464 40.166 78.965 -99.200 -91.000 TYR 50 0.840 5.842 51.116 78.603 -99.200 -91.000 PHE 61 1.000 6.579 47.328 67.633 -99.200 -91.000 PHE 81 1.000 -13.610 32.954 74.974 -99.200 -91.000 TYR 90 0.840 -4.146 49.734 70.345 -99.200 -91.000 TYR 101 0.840 -2.018 67.613 73.135 -99.200 -91.000 HIS 116 0.900 -19.362 43.632 73.272 -99.200 -91.000 PHE 124 1.000 -8.038 54.848 77.357 -99.200 -91.000 HIS 127 0.900 -4.924 64.796 78.676 -99.200 -91.000 HIS 128 0.900 0.876 63.870 83.673 -99.200 -91.000 TYR 132 0.840 7.212 63.676 87.279 -99.200 -91.000 PHE 135 1.000 8.800 53.876 81.272 -99.200 -91.000 PHE 138 1.000 6.980 66.669 77.487 -99.200 -91.000 TYR 140 0.840 10.935 60.841 69.933 -99.200 -91.000 PHE 141 1.000 4.744 57.159 72.499 -99.200 -91.000 HIS 153 0.900 -23.117 43.083 82.266 -99.200 -91.000 TRP 166 1.040 2.295 58.748 87.956 -99.200 -91.000 TRP6 166 1.020 4.559 58.687 87.266 -99.200 -91.000 TYR 191 0.840 11.641 46.954 93.231 -99.200 -91.000 TYR 216 0.840 -1.328 51.261 89.278 -99.200 -91.000 PHE 228 1.000 7.875 47.293 83.151 -99.200 -91.000 PHE 248 1.000 9.405 42.266 92.468 -99.200 -91.000 TYR 290 0.840 -23.764 36.040 89.680 -99.200 -91.000 TYR 298 0.840 -3.057 43.272 101.419 -99.200 -91.000 TYR 309 0.840 17.917 36.477 96.048 -99.200 -91.000 TYR 319 0.840 20.139 40.681 78.780 -99.200 -91.000 PHE 325 1.000 22.026 33.339 74.661 -99.200 -91.000 TYR 355 0.840 26.282 24.875 82.231 -99.200 -91.000 TYR 363 0.840 53.034 34.902 92.755 -99.200 -91.000 HIS 367 0.900 41.567 33.310 100.898 -99.200 -91.000 PHE 383 1.000 34.407 24.762 90.673 -99.200 -91.000 PHE 392 1.000 50.853 36.896 84.457 -99.200 -91.000 TYR 395 0.840 48.318 38.135 76.351 -99.200 -91.000 HIS 427 0.900 27.020 27.698 79.124 -99.200 -91.000 TYR 442 0.840 38.697 51.161 93.161 -99.200 -91.000 TYR 448 0.840 20.621 41.573 83.188 -99.200 -91.000 TYR 455 0.840 24.811 52.433 96.633 -99.200 -91.000 PHE 460 1.000 29.727 42.174 102.586 -99.200 -91.000 TRP 465 1.040 15.908 37.412 102.824 -99.200 -91.000 TRP6 465 1.020 15.586 36.398 100.709 -99.200 -91.000 TYR 489 0.840 33.383 47.795 99.714 -99.200 -91.000 TYR 499 0.840 28.737 63.078 93.651 -99.200 -91.000 TYR 514 0.840 28.959 60.683 105.831 -99.200 -91.000 TYR 531 0.840 37.721 55.559 81.299 -99.200 -91.000 TYR 536 0.840 29.640 46.665 84.428 -99.200 -91.000 PHE 547 1.000 26.330 55.444 88.882 -99.200 -91.000 TRP 559 1.040 33.259 70.424 88.337 -99.200 -91.000 TRP6 559 1.020 33.734 72.565 89.232 -99.200 -91.000 HIS 563 0.900 35.995 74.480 98.097 -99.200 -91.000