============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 20 0.840 21.199 34.587 24.596 -99.200 -91.000 TYR 22 0.840 19.126 43.903 26.863 -99.200 -91.000 PHE 37 1.000 17.360 34.370 6.677 -99.200 -91.000 TYR 45 0.840 17.476 31.249 2.098 -99.200 -91.000 TRP 47 1.040 19.275 24.221 1.956 -99.200 -91.000 TRP6 47 1.020 21.481 23.359 2.026 -99.200 -91.000 PHE 51 1.000 17.596 31.975 -7.645 -99.200 -91.000 TRP 58 1.040 7.451 44.214 -6.056 -99.200 -91.000 TRP6 58 1.020 6.848 46.487 -5.752 -99.200 -91.000 HIS 60 0.900 1.681 36.797 -4.652 -99.200 -91.000 TYR 61 0.840 8.427 40.906 -9.472 -99.200 -91.000 TYR 65 0.840 14.501 42.155 -0.329 -99.200 -91.000 TRP 77 1.040 24.825 37.502 -4.943 -99.200 -91.000 TRP6 77 1.020 23.301 38.742 -6.262 -99.200 -91.000 PHE 87 1.000 20.796 37.444 10.044 -99.200 -91.000 HIS 88 0.900 26.273 32.455 13.189 -99.200 -91.000 TYR 98 0.840 19.761 32.336 20.576 -99.200 -91.000 TYR 108 0.840 5.085 22.927 -2.483 -99.200 -91.000 TRP 128 1.040 6.031 27.689 -6.164 -99.200 -91.000 TRP6 128 1.020 6.769 29.462 -4.775 -99.200 -91.000 PHE 133 1.000 9.146 19.939 7.790 -99.200 -91.000 PHE 139 1.000 21.762 15.297 6.690 -99.200 -91.000 TYR 149 0.840 10.975 15.741 -3.339 -99.200 -91.000 TYR 151 0.840 15.787 16.201 0.617 -99.200 -91.000 PHE 155 1.000 19.173 26.431 5.670 -99.200 -91.000 TYR 158 0.840 26.705 24.739 3.496 -99.200 -91.000 TYR 163 0.840 28.695 29.614 10.513 -99.200 -91.000 TYR 175 0.840 18.917 25.972 13.227 -99.200 -91.000 TRP 184 1.040 3.029 29.873 6.544 -99.200 -91.000 TRP6 184 1.020 2.956 27.643 7.343 -99.200 -91.000 HIS 186 0.900 -3.084 38.964 3.858 -99.200 -91.000 HIS 188 0.900 5.284 34.067 1.834 -99.200 -91.000 HIS 192 0.900 -0.493 26.547 3.852 -99.200 -91.000 TYR 218 0.840 24.675 19.489 22.480 -99.200 -91.000 PHE 222 1.000 14.115 30.759 19.539 -99.200 -91.000 TYR 227 0.840 -1.753 38.040 12.709 -99.200 -91.000 PHE 229 1.000 -5.466 38.183 22.002 -99.200 -91.000 TYR 232 0.840 -0.032 36.479 20.520 -99.200 -91.000 TRP 241 1.040 -9.584 27.518 18.092 -99.200 -91.000 TRP6 241 1.020 -7.839 26.394 19.237 -99.200 -91.000 TYR 248 0.840 -6.169 22.286 24.310 -99.200 -91.000 TRP 250 1.040 -4.286 31.331 25.354 -99.200 -91.000 TRP6 250 1.020 -3.222 33.451 25.217 -99.200 -91.000 PHE 251 1.000 -2.333 27.421 17.748 -99.200 -91.000 TYR 254 0.840 -4.149 22.179 19.262 -99.200 -91.000 TYR 255 0.840 3.276 25.792 18.978 -99.200 -91.000 HIS 277 0.900 6.521 37.433 14.427 -99.200 -91.000 TRP 278 1.040 2.647 43.238 22.151 -99.200 -91.000 TRP6 278 1.020 0.485 42.374 22.582 -99.200 -91.000 TYR 279 0.840 5.075 44.071 14.352 -99.200 -91.000 PHE 291 1.000 2.563 47.902 12.083 -99.200 -91.000 TRP 312 1.040 4.354 46.401 33.141 -99.200 -91.000 TRP6 312 1.020 3.802 47.214 35.295 -99.200 -91.000 TYR 316 0.840 -2.379 51.275 29.831 -99.200 -91.000 TRP 321 1.040 -7.934 44.295 17.829 -99.200 -91.000 TRP6 321 1.020 -7.926 41.963 18.243 -99.200 -91.000 TRP 325 1.040 -14.652 43.836 21.630 -99.200 -91.000 TRP6 325 1.020 -14.670 43.649 19.272 -99.200 -91.000 PHE 329 1.000 -7.568 35.040 26.092 -99.200 -91.000 TYR 343 0.840 -2.720 23.994 29.090 -99.200 -91.000 TYR 344 0.840 7.032 21.456 26.535 -99.200 -91.000 TYR 354 0.840 10.572 44.583 20.356 -99.200 -91.000 TYR 356 0.840 5.569 48.508 22.537 -99.200 -91.000 HIS 361 0.900 8.196 62.106 19.731 -99.200 -91.000 PHE 375 1.000 10.243 42.493 25.419 -99.200 -91.000 TYR 378 0.840 6.916 41.833 34.646 -99.200 -91.000 TYR 381 0.840 16.440 31.918 25.667 -99.200 -91.000 PHE 385 1.000 12.730 48.186 16.277 -99.200 -91.000 TRP 386 1.040 10.055 44.124 10.778 -99.200 -91.000 TRP6 386 1.020 11.008 42.183 9.800 -99.200 -91.000 TYR 393 0.840 15.116 60.477 20.099 -99.200 -91.000 TYR 401 0.840 17.421 48.519 29.197 -99.200 -91.000 TYR 404 0.840 26.523 52.271 30.765 -99.200 -91.000 PHE 411 1.000 19.447 47.303 33.683 -99.200 -91.000 TYR 429 0.840 11.949 48.683 33.777 -99.200 -91.000 HIS 441 0.900 25.082 48.756 35.596 -99.200 -91.000 TYR 449 0.840 4.713 64.681 25.284 -99.200 -91.000 PHE 455 1.000 11.825 59.970 38.788 -99.200 -91.000 PHE 457 1.000 16.432 56.730 42.213 -99.200 -91.000 TYR 465 0.840 25.104 50.894 45.884 -99.200 -91.000 TRP 471 1.040 27.249 57.304 30.381 -99.200 -91.000 TRP6 471 1.020 27.982 56.416 32.448 -99.200 -91.000 PHE 473 1.000 17.012 57.527 25.088 -99.200 -91.000 PHE 494 1.000 20.151 58.440 44.148 -99.200 -91.000 TYR 496 0.840 19.541 62.541 38.432 -99.200 -91.000 HIS 505 0.900 22.632 51.949 32.401 -99.200 -91.000