============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 12 1.000 29.515 22.026 60.225 -99.200 -91.000 PHE 16 1.000 33.022 22.175 56.717 -99.200 -91.000 HIS 19 0.900 23.618 19.746 53.981 -99.200 -91.000 PHE 22 1.000 17.415 18.876 54.635 -99.200 -91.000 TRP 26 1.040 19.611 29.485 49.015 -99.200 -91.000 TRP6 26 1.020 19.373 31.195 47.387 -99.200 -91.000 TRP 27 1.040 27.087 25.093 48.189 -99.200 -91.000 TRP6 27 1.020 25.174 24.003 47.367 -99.200 -91.000 TYR 28 0.840 25.040 35.820 48.765 -99.200 -91.000 TRP 32 1.040 34.119 44.720 49.993 -99.200 -91.000 TRP6 32 1.020 34.354 46.972 49.341 -99.200 -91.000 PHE 43 1.000 34.688 37.344 45.362 -99.200 -91.000 PHE 47 1.000 28.245 27.449 41.799 -99.200 -91.000 PHE 48 1.000 17.562 28.555 44.534 -99.200 -91.000 HIS 55 0.900 15.643 12.613 26.832 -99.200 -91.000 PHE 56 1.000 12.054 16.159 28.139 -99.200 -91.000 HIS 65 0.900 23.288 35.346 41.216 -99.200 -91.000 HIS 78 0.900 24.664 40.625 34.770 -99.200 -91.000 PHE 87 1.000 20.640 12.785 31.606 -99.200 -91.000 TYR 91 0.840 26.575 20.926 31.467 -99.200 -91.000 TRP 104 1.040 30.550 29.574 35.449 -99.200 -91.000 TRP6 104 1.020 28.631 30.895 35.790 -99.200 -91.000 PHE 106 1.000 32.524 27.604 46.722 -99.200 -91.000 TYR 114 0.840 34.797 26.513 51.216 -99.200 -91.000 PHE 123 1.000 33.308 38.427 35.944 -99.200 -91.000 PHE 127 1.000 38.715 35.469 43.087 -99.200 -91.000 PHE 142 1.000 14.813 25.701 63.840 -99.200 -91.000 TYR 154 0.840 18.550 21.808 59.913 -99.200 -91.000 TYR 155 0.840 21.852 31.431 56.822 -99.200 -91.000 TYR 156 0.840 27.882 25.681 57.321 -99.200 -91.000 HIS 160 0.900 36.645 38.624 59.580 -99.200 -91.000 TRP 181 1.040 29.352 35.798 55.290 -99.200 -91.000 TRP6 181 1.020 29.572 36.794 57.426 -99.200 -91.000 TRP 186 1.040 20.719 21.788 55.015 -99.200 -91.000 TRP6 186 1.020 22.726 22.622 55.947 -99.200 -91.000 TYR 190 0.840 11.551 27.712 46.726 -99.200 -91.000 TRP 198 1.040 16.906 38.143 50.644 -99.200 -91.000 TRP6 198 1.020 16.224 36.371 49.232 -99.200 -91.000 TRP 200 1.040 22.330 37.910 53.968 -99.200 -91.000 TRP6 200 1.020 24.452 38.317 53.007 -99.200 -91.000 PHE 213 1.000 17.103 36.769 57.926 -99.200 -91.000 TRP 224 1.040 11.943 35.892 61.627 -99.200 -91.000 TRP6 224 1.020 10.344 35.408 63.290 -99.200 -91.000 TYR 226 0.840 19.782 35.593 62.650 -99.200 -91.000 HIS 235 0.900 28.600 36.303 73.654 -99.200 -91.000 PHE 239 1.000 21.659 41.930 68.235 -99.200 -91.000 PHE 246 1.000 17.684 45.391 57.269 -99.200 -91.000 HIS 247 0.900 15.196 52.345 61.112 -99.200 -91.000 TRP 252 1.040 20.731 53.695 41.250 -99.200 -91.000 TRP6 252 1.020 20.453 51.489 40.501 -99.200 -91.000 TYR 261 0.840 17.133 47.413 43.381 -99.200 -91.000 TRP 274 1.040 25.372 47.179 63.078 -99.200 -91.000 TRP6 274 1.020 27.661 46.607 63.272 -99.200 -91.000 TYR 294 0.840 18.239 37.420 42.749 -99.200 -91.000 TRP 295 1.040 21.697 47.268 44.417 -99.200 -91.000 TRP6 295 1.020 23.265 47.451 46.191 -99.200 -91.000 PHE 301 1.000 28.315 46.247 56.508 -99.200 -91.000 TYR 312 0.840 29.133 41.796 47.615 -99.200 -91.000 TYR 317 0.840 13.798 46.703 47.766 -99.200 -91.000