============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 3 1.040 -4.282 31.355 39.205 -99.200 -91.000 TRP6 3 1.020 -2.626 29.776 38.673 -99.200 -91.000 HIS 20 0.900 19.562 54.119 42.264 -99.200 -91.000 TYR 25 0.840 9.362 44.693 38.305 -99.200 -91.000 TYR 30 0.840 0.122 43.328 41.371 -99.200 -91.000 HIS 31 0.900 6.377 42.747 39.716 -99.200 -91.000 PHE 34 1.000 3.663 40.551 49.995 -99.200 -91.000 PHE 47 1.000 20.012 31.021 47.964 -99.200 -91.000 PHE 49 1.000 14.974 27.347 43.395 -99.200 -91.000 TYR 53 0.840 0.399 24.047 39.556 -99.200 -91.000 TYR 58 0.840 2.533 22.068 35.221 -99.200 -91.000 TYR 63 0.840 -1.269 20.786 34.300 -99.200 -91.000 PHE 68 1.000 -13.984 18.756 35.181 -99.200 -91.000 TYR 80 0.840 -17.880 7.181 39.161 -99.200 -91.000 PHE 87 1.000 -20.200 16.244 35.522 -99.200 -91.000 TYR 89 0.840 -11.212 23.839 36.266 -99.200 -91.000 PHE 93 1.000 -17.464 24.915 43.349 -99.200 -91.000 PHE 100 1.000 -16.021 15.384 49.166 -99.200 -91.000 TYR 104 0.840 -22.762 14.057 57.715 -99.200 -91.000 TYR 113 0.840 -8.072 28.560 66.365 -99.200 -91.000 HIS 121 0.900 -24.736 17.534 49.480 -99.200 -91.000 PHE 123 1.000 -21.813 22.773 40.782 -99.200 -91.000 PHE 125 1.000 -21.407 27.864 47.275 -99.200 -91.000 TYR 135 0.840 -20.434 19.757 58.686 -99.200 -91.000 PHE 139 1.000 -14.392 21.346 66.172 -99.200 -91.000 PHE 148 1.000 -13.915 16.295 58.654 -99.200 -91.000 TYR 149 0.840 -7.114 14.457 50.076 -99.200 -91.000 PHE 155 1.000 0.408 19.089 40.158 -99.200 -91.000 TYR 161 0.840 -16.550 22.656 38.111 -99.200 -91.000 PHE 169 1.000 -25.276 12.643 36.844 -99.200 -91.000 PHE 170 1.000 -23.290 10.094 40.862 -99.200 -91.000 TYR 176 0.840 -27.312 7.584 40.144 -99.200 -91.000 PHE 183 1.000 -25.545 11.079 45.725 -99.200 -91.000 PHE 189 1.000 -25.008 4.095 50.213 -99.200 -91.000 TYR 192 0.840 -22.495 12.328 49.556 -99.200 -91.000 PHE 196 1.000 -11.470 12.114 48.763 -99.200 -91.000 TRP 205 1.040 -5.202 5.004 35.291 -99.200 -91.000 TRP6 205 1.020 -5.700 5.962 33.192 -99.200 -91.000 HIS 207 0.900 -1.712 14.637 37.576 -99.200 -91.000 TYR 208 0.840 1.726 10.007 39.584 -99.200 -91.000 TYR 223 0.840 -1.790 21.947 28.112 -99.200 -91.000 PHE 244 1.000 18.277 21.787 48.336 -99.200 -91.000 TYR 251 0.840 17.009 12.743 34.637 -99.200 -91.000 TYR 253 0.840 6.150 16.091 33.983 -99.200 -91.000 TYR 260 0.840 8.254 25.421 28.019 -99.200 -91.000 PHE 262 1.000 17.084 26.382 33.679 -99.200 -91.000 PHE 264 1.000 13.905 31.488 28.255 -99.200 -91.000 HIS 266 0.900 18.589 34.260 27.580 -99.200 -91.000 HIS 274 0.900 20.520 26.273 26.613 -99.200 -91.000 TRP 277 1.040 17.405 20.173 32.976 -99.200 -91.000 TRP6 277 1.020 17.389 19.188 35.127 -99.200 -91.000 TYR 280 0.840 21.523 27.639 34.691 -99.200 -91.000 PHE 281 1.000 18.690 23.173 39.635 -99.200 -91.000 PHE 293 1.000 14.063 14.874 50.585 -99.200 -91.000 PHE 294 1.000 11.246 18.109 53.678 -99.200 -91.000 TYR 315 0.840 25.968 7.132 44.496 -99.200 -91.000 HIS 321 0.900 29.895 17.796 36.148 -99.200 -91.000 TYR 325 0.840 22.871 12.085 44.879 -99.200 -91.000 TYR 346 0.840 12.302 22.445 49.279 -99.200 -91.000 HIS 350 0.900 1.532 19.695 49.478 -99.200 -91.000 PHE 352 1.000 1.071 17.662 55.903 -99.200 -91.000 TRP 364 1.040 15.802 21.721 55.874 -99.200 -91.000 TRP6 364 1.020 15.692 20.896 53.663 -99.200 -91.000 PHE 367 1.000 9.946 32.862 48.277 -99.200 -91.000 HIS 378 0.900 -6.835 43.409 39.323 -99.200 -91.000 TRP 380 1.040 -5.724 43.375 50.245 -99.200 -91.000 TRP6 380 1.020 -7.144 42.591 51.952 -99.200 -91.000 PHE 387 1.000 -10.239 43.488 55.364 -99.200 -91.000 PHE 396 1.000 -22.509 52.012 64.329 -99.200 -91.000 HIS 407 0.900 -22.904 36.433 48.570 -99.200 -91.000 TYR 413 0.840 -10.772 37.876 47.009 -99.200 -91.000 PHE 420 1.000 -3.741 34.289 50.626 -99.200 -91.000 PHE 429 1.000 -2.682 28.247 51.264 -99.200 -91.000 TYR 436 0.840 3.369 25.247 60.514 -99.200 -91.000 TYR 440 0.840 2.908 35.632 52.183 -99.200 -91.000 PHE 444 1.000 11.367 30.766 40.701 -99.200 -91.000 TYR 449 0.840 12.264 41.291 40.507 -99.200 -91.000 TYR 450 0.840 13.009 41.842 48.053 -99.200 -91.000 PHE 452 1.000 21.377 36.249 45.993 -99.200 -91.000 TYR 454 0.840 15.606 43.322 51.878 -99.200 -91.000 PHE 456 1.000 13.650 39.001 52.020 -99.200 -91.000 HIS 460 0.900 11.819 41.431 67.701 -99.200 -91.000 HIS 465 0.900 1.626 38.554 79.481 -99.200 -91.000