============================================================================= 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 21.078 34.407 24.866 -99.200 -91.000 TYR 22 0.840 19.134 43.829 27.132 -99.200 -91.000 PHE 37 1.000 17.333 34.275 6.996 -99.200 -91.000 TYR 45 0.840 17.447 31.106 2.415 -99.200 -91.000 TRP 47 1.040 19.221 24.112 2.224 -99.200 -91.000 TRP6 47 1.020 21.419 23.239 2.273 -99.200 -91.000 PHE 51 1.000 17.645 31.812 -7.327 -99.200 -91.000 TRP 58 1.040 8.575 43.980 -5.387 -99.200 -91.000 TRP6 58 1.020 8.882 46.192 -4.605 -99.200 -91.000 HIS 60 0.900 1.765 36.865 -4.464 -99.200 -91.000 TYR 61 0.840 8.757 40.959 -8.974 -99.200 -91.000 TYR 65 0.840 14.584 42.160 0.077 -99.200 -91.000 TRP 77 1.040 24.895 37.467 -4.295 -99.200 -91.000 TRP6 77 1.020 23.329 38.811 -5.447 -99.200 -91.000 PHE 87 1.000 20.736 37.303 10.377 -99.200 -91.000 HIS 88 0.900 26.151 32.194 13.572 -99.200 -91.000 TYR 98 0.840 19.649 32.187 20.854 -99.200 -91.000 TYR 108 0.840 5.055 22.955 -2.402 -99.200 -91.000 TRP 128 1.040 6.050 27.723 -5.998 -99.200 -91.000 TRP6 128 1.020 6.780 29.483 -4.597 -99.200 -91.000 PHE 133 1.000 9.030 19.978 8.017 -99.200 -91.000 PHE 139 1.000 21.613 15.123 6.923 -99.200 -91.000 TYR 149 0.840 10.823 15.655 -3.164 -99.200 -91.000 TYR 151 0.840 15.636 16.147 0.813 -99.200 -91.000 PHE 155 1.000 19.098 26.281 5.951 -99.200 -91.000 TYR 158 0.840 26.652 24.602 3.787 -99.200 -91.000 TYR 163 0.840 28.613 29.370 10.923 -99.200 -91.000 TYR 175 0.840 18.856 25.845 13.491 -99.200 -91.000 TRP 184 1.040 2.954 29.867 6.756 -99.200 -91.000 TRP6 184 1.020 2.886 27.636 7.544 -99.200 -91.000 HIS 186 0.900 -3.421 38.939 3.845 -99.200 -91.000 HIS 188 0.900 5.243 34.001 2.054 -99.200 -91.000 HIS 192 0.900 -0.532 26.545 4.049 -99.200 -91.000 TYR 218 0.840 24.491 19.291 22.768 -99.200 -91.000 PHE 222 1.000 14.002 30.654 19.843 -99.200 -91.000 TYR 227 0.840 -1.848 38.065 13.034 -99.200 -91.000 PHE 229 1.000 -5.515 38.185 22.380 -99.200 -91.000 TYR 232 0.840 -0.066 36.401 20.777 -99.200 -91.000 TRP 241 1.040 -9.644 27.466 18.308 -99.200 -91.000 TRP6 241 1.020 -7.892 26.353 19.451 -99.200 -91.000 TYR 248 0.840 -6.304 22.262 24.482 -99.200 -91.000 TRP 250 1.040 -4.376 31.282 25.548 -99.200 -91.000 TRP6 250 1.020 -3.303 33.392 25.409 -99.200 -91.000 PHE 251 1.000 -2.441 27.406 17.975 -99.200 -91.000 TYR 254 0.840 -4.219 22.177 19.424 -99.200 -91.000 TYR 255 0.840 3.209 25.781 19.262 -99.200 -91.000 HIS 277 0.900 6.556 37.308 14.816 -99.200 -91.000 TRP 278 1.040 2.538 43.132 22.441 -99.200 -91.000 TRP6 278 1.020 0.376 42.270 22.885 -99.200 -91.000 TYR 279 0.840 5.002 43.971 14.630 -99.200 -91.000 PHE 291 1.000 2.503 47.675 12.317 -99.200 -91.000 TRP 312 1.040 4.452 46.260 33.326 -99.200 -91.000 TRP6 312 1.020 3.877 47.144 35.444 -99.200 -91.000 TYR 316 0.840 -2.285 51.235 30.064 -99.200 -91.000 TRP 321 1.040 -7.973 44.290 18.159 -99.200 -91.000 TRP6 321 1.020 -7.962 41.960 18.563 -99.200 -91.000 TRP 325 1.040 -14.423 44.000 21.724 -99.200 -91.000 TRP6 325 1.020 -16.745 43.707 22.076 -99.200 -91.000 PHE 329 1.000 -7.605 35.048 26.344 -99.200 -91.000 TYR 343 0.840 -2.809 23.926 29.278 -99.200 -91.000 TYR 344 0.840 6.935 21.377 26.754 -99.200 -91.000 TYR 354 0.840 10.550 44.485 20.613 -99.200 -91.000 TYR 356 0.840 5.633 48.459 22.754 -99.200 -91.000 HIS 361 0.900 8.298 62.072 19.892 -99.200 -91.000 PHE 375 1.000 10.238 42.411 25.680 -99.200 -91.000 TYR 378 0.840 7.050 41.979 34.926 -99.200 -91.000 TYR 381 0.840 16.352 31.771 25.912 -99.200 -91.000 PHE 385 1.000 12.693 48.062 16.496 -99.200 -91.000 TRP 386 1.040 10.115 43.972 11.023 -99.200 -91.000 TRP6 386 1.020 11.049 42.025 10.051 -99.200 -91.000 TYR 393 0.840 15.182 60.383 20.285 -99.200 -91.000 TYR 401 0.840 17.441 48.458 29.367 -99.200 -91.000 TYR 404 0.840 26.512 52.153 30.950 -99.200 -91.000 PHE 411 1.000 19.443 47.176 33.891 -99.200 -91.000 TYR 429 0.840 11.928 48.587 33.994 -99.200 -91.000 HIS 441 0.900 25.109 48.671 35.808 -99.200 -91.000 TYR 449 0.840 4.734 64.602 25.441 -99.200 -91.000 PHE 455 1.000 11.834 59.895 38.962 -99.200 -91.000 PHE 457 1.000 16.417 56.648 42.376 -99.200 -91.000 TYR 465 0.840 25.181 50.863 46.055 -99.200 -91.000 TRP 471 1.040 27.298 57.232 30.521 -99.200 -91.000 TRP6 471 1.020 28.050 56.325 32.573 -99.200 -91.000 PHE 473 1.000 17.021 57.479 25.291 -99.200 -91.000 PHE 494 1.000 20.232 58.375 44.359 -99.200 -91.000 TYR 496 0.840 19.566 62.443 38.550 -99.200 -91.000 HIS 505 0.900 22.638 51.860 32.555 -99.200 -91.000