============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. PHE 5 1.000 12.630 51.357 23.741 -99.200 -91.000 PHE 38 1.000 18.410 6.852 36.958 -99.200 -91.000 HIS 56 0.900 9.311 9.270 42.557 -99.200 -91.000 PHE 85 1.000 19.318 19.216 36.555 -99.200 -91.000 PHE 88 1.000 23.055 15.239 32.939 -99.200 -91.000 TRP 92 1.040 30.109 19.250 40.187 -99.200 -91.000 TRP6 92 1.020 29.067 21.232 40.945 -99.200 -91.000 PHE 108 1.000 24.237 29.165 42.314 -99.200 -91.000 PHE 122 1.000 27.039 14.901 47.237 -99.200 -91.000 TYR 124 0.840 21.490 5.018 43.028 -99.200 -91.000 TRP 125 1.040 22.712 9.744 41.561 -99.200 -91.000 TRP6 125 1.020 21.881 9.073 39.450 -99.200 -91.000 TYR 137 0.840 32.183 3.948 26.189 -99.200 -91.000 PHE 151 1.000 41.382 19.277 24.480 -99.200 -91.000 TYR 156 0.840 27.588 20.023 25.254 -99.200 -91.000 TYR 157 0.840 33.962 14.702 32.608 -99.200 -91.000 TYR 158 0.840 33.273 18.646 35.384 -99.200 -91.000 HIS 163 0.900 24.775 24.493 24.634 -99.200 -91.000 TYR 168 0.840 10.282 26.341 22.637 -99.200 -91.000 PHE 176 1.000 3.149 19.090 27.257 -99.200 -91.000 PHE 197 1.000 7.675 -2.365 17.590 -99.200 -91.000 PHE 203 1.000 12.508 7.783 21.448 -99.200 -91.000 TYR 217 0.840 5.633 20.785 36.492 -99.200 -91.000 TYR 221 0.840 3.187 24.842 38.635 -99.200 -91.000 PHE 259 1.000 0.238 36.709 23.071 -99.200 -91.000 TYR 260 0.840 -3.177 34.310 30.903 -99.200 -91.000 PHE 266 1.000 8.045 29.985 25.270 -99.200 -91.000 TRP 267 1.040 7.379 29.133 32.623 -99.200 -91.000 TRP6 267 1.020 9.652 29.663 32.243 -99.200 -91.000 PHE 268 1.000 2.583 24.931 33.030 -99.200 -91.000 HIS 270 0.900 12.714 27.773 27.938 -99.200 -91.000 HIS 280 0.900 25.096 26.158 29.493 -99.200 -91.000 PHE 287 1.000 7.743 34.589 22.611 -99.200 -91.000 TYR 290 0.840 7.827 29.852 18.910 -99.200 -91.000 TYR 292 0.840 1.287 38.140 13.649 -99.200 -91.000 TYR 294 0.840 -0.893 29.532 18.983 -99.200 -91.000 TYR 295 0.840 -1.039 40.493 18.775 -99.200 -91.000 PHE 305 1.000 -3.775 39.833 30.074 -99.200 -91.000 TRP 314 1.040 11.864 39.794 27.647 -99.200 -91.000 TRP6 314 1.020 10.969 38.673 25.768 -99.200 -91.000 HIS 331 0.900 35.644 26.652 31.835 -99.200 -91.000 PHE 332 1.000 30.018 27.541 30.180 -99.200 -91.000 TYR 335 0.840 24.376 34.063 40.125 -99.200 -91.000 TYR 338 0.840 25.701 31.201 28.294 -99.200 -91.000 TYR 359 0.840 8.438 46.637 14.999 -99.200 -91.000 HIS 367 0.900 7.134 47.415 28.759 -99.200 -91.000 TRP 380 1.040 15.773 40.017 5.248 -99.200 -91.000 TRP6 380 1.020 15.029 39.586 3.043 -99.200 -91.000 PHE 387 1.000 13.201 43.850 13.414 -99.200 -91.000 TYR 404 0.840 21.877 44.891 16.146 -99.200 -91.000 TYR 405 0.840 22.946 36.470 16.338 -99.200 -91.000 TYR 427 0.840 19.577 32.473 10.854 -99.200 -91.000 TRP 444 1.040 26.257 17.098 21.652 -99.200 -91.000 TRP6 444 1.020 28.178 16.107 22.612 -99.200 -91.000 HIS 445 0.900 24.236 24.392 17.579 -99.200 -91.000 PHE 449 1.000 33.981 27.827 25.662 -99.200 -91.000 PHE 450 1.000 42.556 23.789 20.186 -99.200 -91.000 PHE 464 1.000 59.959 20.191 28.115 -99.200 -91.000 PHE 477 1.000 60.741 30.393 17.229 -99.200 -91.000 PHE 483 1.000 54.806 33.206 9.445 -99.200 -91.000 PHE 486 1.000 55.796 30.286 14.555 -99.200 -91.000 TYR 490 0.840 49.042 28.021 14.263 -99.200 -91.000 TYR 496 0.840 48.927 15.097 20.402 -99.200 -91.000 PHE 497 1.000 47.899 19.635 22.434 -99.200 -91.000 HIS 500 0.900 44.699 12.824 21.515 -99.200 -91.000 HIS 512 0.900 25.533 13.717 28.173 -99.200 -91.000 PHE 520 1.000 9.039 17.268 27.919 -99.200 -91.000 TYR 542 0.840 18.902 19.640 8.858 -99.200 -91.000 PHE 544 1.000 25.138 20.348 11.537 -99.200 -91.000 PHE 567 1.000 60.886 32.864 11.209 -99.200 -91.000 PHE 585 1.000 57.118 40.032 26.339 -99.200 -91.000 PHE 601 1.000 41.456 40.864 13.590 -99.200 -91.000 TYR 619 0.840 39.465 25.624 16.371 -99.200 -91.000 TYR 626 0.840 39.075 15.201 14.023 -99.200 -91.000 PHE 634 1.000 33.340 16.866 16.466 -99.200 -91.000 TYR 639 0.840 30.342 30.086 21.277 -99.200 -91.000 TYR 646 0.840 40.297 28.499 33.745 -99.200 -91.000 PHE 647 1.000 40.574 28.180 27.133 -99.200 -91.000 HIS 691 0.900 33.179 36.549 10.314 -99.200 -91.000 PHE 692 1.000 30.219 33.263 3.563 -99.200 -91.000 PHE 700 1.000 33.613 43.269 15.707 -99.200 -91.000 PHE 704 1.000 30.392 52.189 18.707 -99.200 -91.000 HIS 705 0.900 31.261 58.741 26.040 -99.200 -91.000 TYR 725 0.840 31.029 42.594 11.146 -99.200 -91.000 PHE 726 1.000 25.256 41.830 10.368 -99.200 -91.000 PHE 731 1.000 27.736 33.487 12.101 -99.200 -91.000 HIS 732 0.900 27.662 38.434 17.466 -99.200 -91.000 PHE 735 1.000 27.158 47.449 17.721 -99.200 -91.000 TYR 753 0.840 26.133 52.271 40.590 -99.200 -91.000 TYR 763 0.840 27.264 35.677 29.139 -99.200 -91.000 PHE 767 1.000 30.458 45.669 36.295 -99.200 -91.000 HIS 784 0.900 36.439 51.412 18.630 -99.200 -91.000