============================================================================= 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 20 1.000 18.389 59.072 17.342 -99.200 -91.000 TRP 26 1.040 3.120 50.638 28.465 -99.200 -91.000 TRP6 26 1.020 5.148 51.763 28.965 -99.200 -91.000 HIS 31 0.900 1.260 57.810 26.854 -99.200 -91.000 PHE 33 1.000 8.501 55.148 23.251 -99.200 -91.000 TRP 50 1.040 17.641 64.640 16.245 -99.200 -91.000 TRP6 50 1.020 16.957 65.927 18.117 -99.200 -91.000 PHE 51 1.000 22.244 68.418 22.410 -99.200 -91.000 PHE 71 1.000 30.837 71.653 28.336 -99.200 -91.000 TYR 74 0.840 21.008 81.099 20.812 -99.200 -91.000 HIS 88 0.900 21.232 61.536 32.966 -99.200 -91.000 TYR 98 0.840 8.606 61.169 30.492 -99.200 -91.000 PHE 114 1.000 16.947 82.446 25.426 -99.200 -91.000 TYR 119 0.840 15.602 87.402 25.530 -99.200 -91.000 TYR 123 0.840 27.052 89.096 30.357 -99.200 -91.000 TRP 130 1.040 26.959 67.792 32.740 -99.200 -91.000 TRP6 130 1.020 28.993 68.979 33.015 -99.200 -91.000 PHE 131 1.000 30.986 58.757 28.904 -99.200 -91.000 PHE 138 1.000 31.671 52.373 30.213 -99.200 -91.000 TRP 148 1.040 33.681 70.958 33.320 -99.200 -91.000 TRP6 148 1.020 32.759 72.282 35.049 -99.200 -91.000 HIS 150 0.900 40.532 69.760 37.650 -99.200 -91.000 TYR 158 0.840 40.404 59.062 28.207 -99.200 -91.000 TYR 172 0.840 41.538 56.399 24.553 -99.200 -91.000 TYR 180 0.840 29.753 62.353 19.904 -99.200 -91.000 TYR 188 0.840 37.633 73.586 38.504 -99.200 -91.000 HIS 196 0.900 24.809 72.223 35.315 -99.200 -91.000 PHE 197 1.000 20.124 78.715 36.762 -99.200 -91.000 HIS 200 0.900 16.810 64.174 36.692 -99.200 -91.000 TYR 223 0.840 25.603 59.305 45.220 -99.200 -91.000 TRP 225 1.040 26.890 54.179 44.294 -99.200 -91.000 TRP6 225 1.020 26.672 54.347 41.944 -99.200 -91.000 HIS 231 0.900 37.902 36.343 48.073 -99.200 -91.000 HIS 236 0.900 28.395 17.016 44.939 -99.200 -91.000 TRP 242 1.040 23.830 21.614 57.206 -99.200 -91.000 TRP6 242 1.020 23.279 23.499 55.866 -99.200 -91.000 HIS 266 0.900 22.133 54.523 62.396 -99.200 -91.000 PHE 270 1.000 22.374 47.487 51.371 -99.200 -91.000 TYR 280 0.840 25.472 31.121 36.916 -99.200 -91.000 PHE 291 1.000 27.444 41.779 49.079 -99.200 -91.000 PHE 295 1.000 25.456 50.875 53.446 -99.200 -91.000 HIS 297 0.900 21.027 60.101 57.044 -99.200 -91.000 PHE 314 1.000 28.868 44.110 55.390 -99.200 -91.000 TYR 328 0.840 34.333 42.248 54.683 -99.200 -91.000 PHE 341 1.000 22.152 71.452 43.948 -99.200 -91.000 HIS 342 0.900 26.097 80.453 45.176 -99.200 -91.000 PHE 354 1.000 7.418 80.743 45.716 -99.200 -91.000 PHE 357 1.000 3.865 76.773 37.751 -99.200 -91.000 TRP 366 1.040 16.096 66.714 51.667 -99.200 -91.000 TRP6 366 1.020 16.349 64.365 51.448 -99.200 -91.000 HIS 371 0.900 19.769 64.655 39.911 -99.200 -91.000 HIS 379 0.900 35.188 72.972 41.175 -99.200 -91.000 PHE 386 1.000 14.436 67.032 41.851 -99.200 -91.000 HIS 395 0.900 17.635 54.998 37.980 -99.200 -91.000 TYR 397 0.840 11.439 48.513 30.033 -99.200 -91.000 TYR 398 0.840 5.232 49.660 32.755 -99.200 -91.000 TYR 400 0.840 2.695 59.975 31.892 -99.200 -91.000 PHE 410 1.000 10.696 75.648 27.730 -99.200 -91.000 TYR 420 0.840 23.581 83.398 36.757 -99.200 -91.000 TYR 423 0.840 23.380 88.624 39.996 -99.200 -91.000 HIS 429 0.900 26.139 97.557 33.072 -99.200 -91.000 PHE 431 1.000 30.815 93.692 42.357 -99.200 -91.000