============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 2 0.900 -8.550 -6.026 96.829 -99.200 -91.000 HIS 27 0.900 20.928 5.388 102.022 -99.200 -91.000 TYR 36 0.840 -0.565 8.149 94.859 -99.200 -91.000 TRP 39 1.040 5.044 13.356 91.936 -99.200 -91.000 TRP6 39 1.020 7.165 14.355 92.285 -99.200 -91.000 PHE 42 1.000 -3.535 18.100 98.698 -99.200 -91.000 HIS 44 0.900 4.346 17.531 89.921 -99.200 -91.000 TRP 51 1.040 5.123 26.548 84.629 -99.200 -91.000 TRP6 51 1.020 3.362 25.435 85.738 -99.200 -91.000 PHE 52 1.000 10.409 32.293 87.284 -99.200 -91.000 PHE 57 1.000 9.721 16.741 96.850 -99.200 -91.000 HIS 63 0.900 18.086 9.286 104.265 -99.200 -91.000 TYR 68 0.840 16.988 9.434 91.659 -99.200 -91.000 HIS 72 0.900 9.827 5.081 84.910 -99.200 -91.000 TYR 76 0.840 8.720 15.466 86.600 -99.200 -91.000 PHE 85 1.000 19.611 4.283 93.828 -99.200 -91.000 TRP 88 1.040 31.342 6.343 84.682 -99.200 -91.000 TRP6 88 1.020 32.639 7.822 86.001 -99.200 -91.000 HIS 95 0.900 23.094 10.577 99.278 -99.200 -91.000 TYR 98 0.840 19.899 22.980 89.577 -99.200 -91.000 HIS 100 0.900 25.153 15.777 87.396 -99.200 -91.000 HIS 125 0.900 12.416 40.640 96.155 -99.200 -91.000 TYR 130 0.840 9.382 40.755 87.949 -99.200 -91.000 TYR 135 0.840 -2.765 40.442 83.600 -99.200 -91.000 HIS 140 0.900 6.673 28.746 93.029 -99.200 -91.000 TYR 141 0.840 0.958 26.960 98.463 -99.200 -91.000 TYR 143 0.840 3.732 21.639 98.284 -99.200 -91.000 HIS 164 0.900 11.456 38.244 111.681 -99.200 -91.000 TYR 174 0.840 9.702 14.960 111.750 -99.200 -91.000 PHE 189 1.000 15.086 14.730 117.797 -99.200 -91.000 TYR 197 0.840 10.191 22.989 112.946 -99.200 -91.000 TYR 200 0.840 12.285 27.237 115.467 -99.200 -91.000 TRP 202 1.040 8.147 26.888 111.030 -99.200 -91.000 TRP6 202 1.020 8.467 25.550 109.096 -99.200 -91.000 PHE 241 1.000 3.288 -0.777 106.052 -99.200 -91.000 HIS 253 0.900 19.172 5.491 107.213 -99.200 -91.000 TYR 269 0.840 5.231 -3.492 100.410 -99.200 -91.000 TRP 271 1.040 4.904 -6.345 93.578 -99.200 -91.000 TRP6 271 1.020 4.170 -4.267 92.689 -99.200 -91.000 PHE 277 1.000 14.519 -2.778 88.587 -99.200 -91.000 HIS 278 0.900 4.176 -5.872 86.933 -99.200 -91.000 TYR 284 0.840 4.631 3.257 83.659 -99.200 -91.000 PHE 287 1.000 2.297 8.017 89.954 -99.200 -91.000 TRP 302 1.040 2.429 31.032 84.849 -99.200 -91.000 TRP6 302 1.020 4.423 31.143 83.594 -99.200 -91.000 TYR 308 0.840 2.988 40.373 83.923 -99.200 -91.000 TYR 312 0.840 0.501 45.780 84.290 -99.200 -91.000 TRP 330 1.040 25.629 44.907 83.923 -99.200 -91.000 TRP6 330 1.020 27.009 44.839 85.844 -99.200 -91.000 TYR 337 0.840 36.729 53.525 94.803 -99.200 -91.000 PHE 363 1.000 23.052 43.153 93.861 -99.200 -91.000 PHE 364 1.000 15.468 38.843 97.858 -99.200 -91.000 TYR 377 0.840 19.814 48.679 104.361 -99.200 -91.000 PHE 383 1.000 11.888 38.801 101.444 -99.200 -91.000 TYR 388 0.840 6.284 38.165 102.045 -99.200 -91.000 TRP 394 1.040 17.278 43.813 107.716 -99.200 -91.000 TRP6 394 1.020 18.287 45.145 109.378 -99.200 -91.000 TYR 395 0.840 19.926 35.907 104.346 -99.200 -91.000 PHE 400 1.000 25.185 24.788 107.283 -99.200 -91.000 HIS 410 0.900 11.514 31.064 92.160 -99.200 -91.000 TYR 416 0.840 23.954 41.559 98.169 -99.200 -91.000 PHE 420 1.000 32.533 40.985 111.302 -99.200 -91.000 PHE 421 1.000 38.045 35.047 103.980 -99.200 -91.000 PHE 423 1.000 32.633 34.884 113.292 -99.200 -91.000 TYR 426 0.840 29.920 29.961 113.199 -99.200 -91.000 TYR 442 0.840 29.141 32.332 99.216 -99.200 -91.000 PHE 444 1.000 32.543 34.691 102.687 -99.200 -91.000 HIS 446 0.900 35.050 43.829 109.367 -99.200 -91.000 HIS 458 0.900 35.318 38.131 116.657 -99.200 -91.000 TRP 487 1.040 30.573 43.599 94.601 -99.200 -91.000 TRP6 487 1.020 28.685 42.194 94.633 -99.200 -91.000 TYR 518 0.840 35.426 42.880 82.932 -99.200 -91.000 TYR 526 0.840 46.769 43.397 87.571 -99.200 -91.000 PHE 573 1.000 48.571 33.295 86.634 -99.200 -91.000 TYR 580 0.840 47.865 36.835 81.466 -99.200 -91.000 PHE 593 1.000 59.404 37.348 100.315 -99.200 -91.000 PHE 600 1.000 48.033 23.483 102.416 -99.200 -91.000 TRP 602 1.040 50.343 32.417 98.858 -99.200 -91.000 TRP6 602 1.020 50.142 33.799 96.945 -99.200 -91.000 HIS 603 0.900 55.366 26.979 99.670 -99.200 -91.000 TYR 605 0.840 50.235 30.486 91.700 -99.200 -91.000 PHE 618 1.000 44.344 29.568 115.040 -99.200 -91.000 TYR 630 0.840 50.896 37.981 113.966 -99.200 -91.000 PHE 632 1.000 52.224 39.960 106.623 -99.200 -91.000