============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 8 0.900 33.504 21.016 19.052 -99.200 -91.000 HIS 12 0.900 42.284 12.157 15.116 -99.200 -91.000 PHE 15 1.000 51.754 20.424 18.659 -99.200 -91.000 PHE 17 1.000 52.237 27.638 19.061 -99.200 -91.000 TYR 20 0.840 48.600 35.630 23.979 -99.200 -91.000 TRP 33 1.040 54.313 31.531 16.807 -99.200 -91.000 TRP6 33 1.020 51.985 31.709 16.540 -99.200 -91.000 TRP 46 1.040 40.860 22.188 21.231 -99.200 -91.000 TRP6 46 1.020 39.123 23.688 20.700 -99.200 -91.000 HIS 53 0.900 43.816 28.971 20.098 -99.200 -91.000 TRP 54 1.040 38.584 24.307 15.898 -99.200 -91.000 TRP6 54 1.020 39.062 21.997 15.834 -99.200 -91.000 TYR 66 0.840 43.121 35.190 7.837 -99.200 -91.000 TYR 69 0.840 32.532 37.659 3.019 -99.200 -91.000 HIS 71 0.900 30.987 28.562 5.776 -99.200 -91.000 PHE 72 1.000 36.625 29.320 8.551 -99.200 -91.000 PHE 78 1.000 42.915 40.899 17.332 -99.200 -91.000 TYR 87 0.840 41.116 44.425 22.337 -99.200 -91.000 PHE 89 1.000 41.142 48.241 18.507 -99.200 -91.000 PHE 102 1.000 32.197 51.908 9.103 -99.200 -91.000 PHE 141 1.000 67.281 48.941 14.402 -99.200 -91.000 TYR 145 0.840 66.043 53.564 12.284 -99.200 -91.000 PHE 149 1.000 61.982 55.335 9.792 -99.200 -91.000 PHE 154 1.000 49.519 56.520 13.845 -99.200 -91.000 HIS 167 0.900 48.779 56.715 28.812 -99.200 -91.000 TYR 170 0.840 51.859 49.687 30.366 -99.200 -91.000 PHE 184 1.000 42.315 39.872 27.467 -99.200 -91.000 TYR 192 0.840 38.091 52.468 22.048 -99.200 -91.000 TYR 194 0.840 45.990 59.827 23.548 -99.200 -91.000 PHE 247 1.000 59.830 43.087 8.561 -99.200 -91.000 PHE 250 1.000 60.712 39.583 15.023 -99.200 -91.000 PHE 254 1.000 69.105 37.302 7.582 -99.200 -91.000 HIS 261 0.900 71.573 36.704 3.581 -99.200 -91.000 PHE 283 1.000 63.973 37.225 9.913 -99.200 -91.000 TYR 296 0.840 32.659 25.376 6.332 -99.200 -91.000 PHE 298 1.000 38.883 25.290 6.494 -99.200 -91.000 HIS 299 0.900 40.764 22.058 3.576 -99.200 -91.000 HIS 328 0.900 69.017 30.007 2.331 -99.200 -91.000 PHE 331 1.000 68.316 39.649 1.066 -99.200 -91.000 HIS 338 0.900 54.556 38.347 1.973 -99.200 -91.000 PHE 341 1.000 52.657 44.171 4.695 -99.200 -91.000 HIS 343 0.900 44.616 35.411 0.772 -99.200 -91.000 HIS 346 0.900 38.524 42.461 7.621 -99.200 -91.000 HIS 352 0.900 50.159 50.166 -0.815 -99.200 -91.000 TRP 365 1.040 72.096 50.220 10.050 -99.200 -91.000 TRP6 365 1.020 71.474 51.159 12.116 -99.200 -91.000 PHE 372 1.000 74.220 46.152 10.993 -99.200 -91.000 HIS 382 0.900 63.360 36.566 18.062 -99.200 -91.000 TRP 397 1.040 78.412 51.515 14.435 -99.200 -91.000 TRP6 397 1.020 76.317 51.446 15.501 -99.200 -91.000