============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 98 rings ring int. center anis. iso. TYR 22 0.840 6.053 40.179 94.959 -99.200 -91.000 HIS 33 0.900 -5.944 54.966 88.775 -99.200 -91.000 TYR 67 0.840 9.810 52.738 104.726 -99.200 -91.000 HIS 74 0.900 7.649 70.191 97.862 -99.200 -91.000 TYR 78 0.840 8.611 59.870 93.105 -99.200 -91.000 TYR 79 0.840 12.282 57.340 100.830 -99.200 -91.000 TYR 98 0.840 0.173 56.400 87.291 -99.200 -91.000 TYR 99 0.840 2.958 61.811 88.583 -99.200 -91.000 PHE 104 1.000 10.265 49.114 91.223 -99.200 -91.000 TYR 121 0.840 10.351 68.641 95.243 -99.200 -91.000 TYR 126 0.840 -2.712 72.790 87.618 -99.200 -91.000 PHE 133 1.000 -3.517 69.817 66.303 -99.200 -91.000 TYR 134 0.840 -6.618 77.687 63.954 -99.200 -91.000 TRP 138 1.040 -3.089 64.762 67.928 -99.200 -91.000 TRP6 138 1.020 -2.213 65.061 70.109 -99.200 -91.000 HIS 140 0.900 -11.474 57.342 71.198 -99.200 -91.000 PHE 149 1.000 5.332 59.709 75.298 -99.200 -91.000 TYR 150 0.840 -0.472 63.453 77.110 -99.200 -91.000 TYR 158 0.840 -6.024 65.528 75.619 -99.200 -91.000 TYR 160 0.840 -11.374 67.405 72.558 -99.200 -91.000 TYR 167 0.840 -20.844 68.539 67.505 -99.200 -91.000 HIS 168 0.900 -12.489 73.856 71.293 -99.200 -91.000 TRP 173 1.040 -20.099 78.292 70.825 -99.200 -91.000 TRP6 173 1.020 -21.335 78.930 72.692 -99.200 -91.000 TYR 177 0.840 -17.945 67.121 71.774 -99.200 -91.000 PHE 199 1.000 -10.857 65.070 77.989 -99.200 -91.000 TRP 201 1.040 -14.753 69.637 75.894 -99.200 -91.000 TRP6 201 1.020 -16.353 71.374 75.686 -99.200 -91.000 HIS 204 0.900 -12.073 79.375 69.574 -99.200 -91.000 TRP 211 1.040 -20.178 89.594 75.640 -99.200 -91.000 TRP6 211 1.020 -18.849 87.827 76.501 -99.200 -91.000 PHE 223 1.000 -17.585 74.866 80.541 -99.200 -91.000 TYR 227 0.840 -19.730 67.090 87.218 -99.200 -91.000 PHE 234 1.000 -15.979 71.199 83.113 -99.200 -91.000 PHE 237 1.000 -8.533 76.870 75.041 -99.200 -91.000 PHE 238 1.000 -13.686 84.156 76.348 -99.200 -91.000 TYR 257 0.840 -23.531 82.355 85.869 -99.200 -91.000 PHE 262 1.000 -19.874 72.967 85.666 -99.200 -91.000 TYR 279 0.840 -2.974 84.278 71.223 -99.200 -91.000 TRP 283 1.040 -0.798 88.649 67.992 -99.200 -91.000 TRP6 283 1.020 -2.711 87.494 67.183 -99.200 -91.000 TYR 290 0.840 -8.155 90.934 76.901 -99.200 -91.000 TRP 306 1.040 2.115 85.550 78.127 -99.200 -91.000 TRP6 306 1.020 0.925 87.482 77.433 -99.200 -91.000 TRP 322 1.040 5.246 93.339 79.566 -99.200 -91.000 TRP6 322 1.020 3.196 92.657 78.608 -99.200 -91.000 TYR 332 0.840 -2.300 76.025 82.752 -99.200 -91.000 TRP 334 1.040 -1.321 77.447 73.440 -99.200 -91.000 TRP6 334 1.020 -3.627 77.270 73.390 -99.200 -91.000 TRP 335 1.040 7.266 76.791 73.845 -99.200 -91.000 TRP6 335 1.020 8.492 74.866 73.443 -99.200 -91.000 PHE 337 1.000 9.248 72.632 68.794 -99.200 -91.000 TYR 342 0.840 3.632 78.332 62.548 -99.200 -91.000 HIS 346 0.900 9.128 72.984 56.355 -99.200 -91.000 TYR 353 0.840 16.535 75.161 70.428 -99.200 -91.000 PHE 366 1.000 6.390 75.157 78.992 -99.200 -91.000 HIS 373 0.900 1.705 64.690 60.678 -99.200 -91.000 TYR 382 0.840 11.172 61.031 77.065 -99.200 -91.000 TYR 387 0.840 11.188 73.984 80.682 -99.200 -91.000 TRP 389 1.040 9.383 65.802 88.011 -99.200 -91.000 TRP6 389 1.020 7.324 65.043 88.885 -99.200 -91.000 TYR 394 0.840 14.859 70.469 78.767 -99.200 -91.000 TRP 397 1.040 21.608 69.212 71.769 -99.200 -91.000 TRP6 397 1.020 20.760 68.563 69.641 -99.200 -91.000 TRP 400 1.040 15.846 65.339 69.505 -99.200 -91.000 TRP6 400 1.020 17.681 64.478 68.277 -99.200 -91.000 PHE 418 1.000 12.181 61.438 58.904 -99.200 -91.000 HIS 421 0.900 20.399 65.476 58.993 -99.200 -91.000 HIS 430 0.900 3.163 82.595 63.530 -99.200 -91.000 TYR 432 0.840 9.856 79.073 67.158 -99.200 -91.000 PHE 447 1.000 31.416 69.662 48.537 -99.200 -91.000 PHE 451 1.000 32.762 71.981 44.542 -99.200 -91.000 TYR 457 0.840 36.086 67.621 46.763 -99.200 -91.000 PHE 462 1.000 33.071 63.417 47.449 -99.200 -91.000 TYR 467 0.840 28.431 58.482 58.637 -99.200 -91.000 PHE 469 1.000 24.421 63.768 50.749 -99.200 -91.000 TRP 495 1.040 7.256 65.739 55.764 -99.200 -91.000 TRP6 495 1.020 4.925 65.386 56.122 -99.200 -91.000 HIS 497 0.900 7.754 56.743 50.414 -99.200 -91.000 PHE 499 1.000 16.156 61.704 55.970 -99.200 -91.000 TYR 519 0.840 30.141 58.034 36.919 -99.200 -91.000 PHE 520 1.000 28.733 66.603 35.019 -99.200 -91.000 TYR 524 0.840 21.979 67.280 33.416 -99.200 -91.000 HIS 526 0.900 19.944 57.967 39.368 -99.200 -91.000 PHE 535 1.000 6.477 69.360 40.083 -99.200 -91.000 TYR 536 0.840 5.330 63.121 38.667 -99.200 -91.000 TYR 546 0.840 -5.551 76.066 55.504 -99.200 -91.000 PHE 565 1.000 21.835 69.523 38.823 -99.200 -91.000 PHE 571 1.000 33.200 75.454 38.395 -99.200 -91.000 PHE 572 1.000 29.478 68.010 31.064 -99.200 -91.000 PHE 576 1.000 33.732 67.885 29.068 -99.200 -91.000 HIS 579 0.900 24.914 75.812 24.950 -99.200 -91.000 TYR 586 0.840 9.841 67.814 36.124 -99.200 -91.000 HIS 589 0.900 2.764 72.896 33.633 -99.200 -91.000 TYR 612 0.840 -3.326 70.307 32.738 -99.200 -91.000 PHE 631 1.000 1.273 75.769 22.931 -99.200 -91.000 PHE 634 1.000 -0.511 90.769 28.115 -99.200 -91.000 PHE 636 1.000 1.133 85.705 32.492 -99.200 -91.000