============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. HIS 2 0.900 61.980 8.212 49.987 -99.200 -91.000 PHE 6 1.000 73.078 3.116 60.941 -99.200 -91.000 TYR 11 0.840 91.958 5.300 68.449 -99.200 -91.000 PHE 12 1.000 89.722 -2.229 64.691 -99.200 -91.000 PHE 21 1.000 91.034 -2.001 56.245 -99.200 -91.000 TRP 44 1.040 93.975 1.506 55.258 -99.200 -91.000 TRP6 44 1.020 96.300 1.943 55.219 -99.200 -91.000 TYR 57 0.840 68.372 -4.100 54.119 -99.200 -91.000 HIS 61 0.900 75.177 -0.395 64.174 -99.200 -91.000 PHE 65 1.000 82.004 -4.682 67.664 -99.200 -91.000 TYR 79 0.840 104.031 -7.738 60.454 -99.200 -91.000 PHE 91 1.000 77.374 5.033 64.903 -99.200 -91.000 HIS 99 0.900 56.384 19.792 58.455 -99.200 -91.000 TYR 107 0.840 73.872 5.764 75.557 -99.200 -91.000 TYR 148 0.840 51.835 7.495 56.718 -99.200 -91.000 HIS 154 0.900 40.258 1.549 64.637 -99.200 -91.000 TRP 155 1.040 32.452 3.037 70.118 -99.200 -91.000 TRP6 155 1.020 30.238 2.783 69.323 -99.200 -91.000 TRP 159 1.040 22.793 -6.957 72.814 -99.200 -91.000 TRP6 159 1.020 22.045 -5.826 74.751 -99.200 -91.000 HIS 165 0.900 17.101 6.420 80.472 -99.200 -91.000 PHE 167 1.000 17.642 11.232 89.701 -99.200 -91.000 TRP 178 1.040 22.663 9.448 99.221 -99.200 -91.000 TRP6 178 1.020 22.386 7.491 97.932 -99.200 -91.000 TRP 188 1.040 34.209 12.539 94.450 -99.200 -91.000 TRP6 188 1.020 32.621 14.258 94.777 -99.200 -91.000 HIS 190 0.900 32.315 7.338 97.797 -99.200 -91.000 PHE 198 1.000 31.348 3.521 95.629 -99.200 -91.000 PHE 201 1.000 26.439 -0.508 92.112 -99.200 -91.000 TYR 215 0.840 37.219 -15.425 87.418 -99.200 -91.000 PHE 219 1.000 45.630 -9.111 91.882 -99.200 -91.000 TRP 225 1.040 60.445 3.663 88.760 -99.200 -91.000 TRP6 225 1.020 58.632 4.866 87.832 -99.200 -91.000 TRP 228 1.040 53.236 0.432 86.412 -99.200 -91.000 TRP6 228 1.020 53.329 2.414 87.708 -99.200 -91.000 HIS 232 0.900 50.489 -0.464 82.337 -99.200 -91.000 TYR 237 0.840 57.294 7.144 82.234 -99.200 -91.000 TYR 241 0.840 47.492 11.701 91.841 -99.200 -91.000 TYR 242 0.840 55.349 9.994 88.347 -99.200 -91.000 TYR 253 0.840 67.328 13.969 105.301 -99.200 -91.000 TRP 254 1.040 62.696 13.066 107.389 -99.200 -91.000 TRP6 254 1.020 61.798 14.071 105.444 -99.200 -91.000 TYR 260 0.840 59.145 26.736 106.875 -99.200 -91.000 TYR 261 0.840 52.479 22.180 110.788 -99.200 -91.000 HIS 265 0.900 50.261 26.345 113.516 -99.200 -91.000 TYR 284 0.840 47.224 4.017 84.557 -99.200 -91.000 PHE 290 1.000 48.209 -12.674 89.195 -99.200 -91.000 TRP 291 1.040 50.049 -10.425 85.180 -99.200 -91.000 TRP6 291 1.020 50.033 -12.415 83.888 -99.200 -91.000 TYR 292 0.840 51.238 -15.920 94.198 -99.200 -91.000 PHE 308 1.000 37.483 -12.063 93.932 -99.200 -91.000 HIS 315 0.900 45.276 6.525 94.775 -99.200 -91.000 TYR 317 0.840 47.094 15.698 87.460 -99.200 -91.000 HIS 323 0.900 36.409 15.753 85.092 -99.200 -91.000 PHE 331 1.000 40.040 3.938 89.124 -99.200 -91.000 HIS 332 0.900 37.336 3.433 96.516 -99.200 -91.000 TRP 338 1.040 40.416 -14.509 81.362 -99.200 -91.000 TRP6 338 1.020 39.439 -12.405 81.808 -99.200 -91.000 HIS 353 0.900 32.254 -9.852 76.903 -99.200 -91.000 TYR 356 0.840 31.294 -7.898 83.637 -99.200 -91.000 HIS 357 0.900 21.475 -12.706 85.901 -99.200 -91.000 PHE 359 1.000 26.638 -4.397 83.483 -99.200 -91.000 TRP 367 1.040 23.230 -3.146 79.300 -99.200 -91.000 TRP6 367 1.020 24.676 -4.752 78.337 -99.200 -91.000 TYR 380 0.840 29.972 -5.066 78.997 -99.200 -91.000 TYR 386 0.840 24.892 13.747 84.403 -99.200 -91.000 TRP 393 1.040 24.855 6.642 75.202 -99.200 -91.000 TRP6 393 1.020 23.815 4.526 75.371 -99.200 -91.000 PHE 396 1.000 28.183 0.095 82.244 -99.200 -91.000 TYR 406 0.840 49.759 -7.563 81.574 -99.200 -91.000 PHE 410 1.000 54.769 -8.758 84.879 -99.200 -91.000 TRP 421 1.040 47.144 -15.920 73.723 -99.200 -91.000 TRP6 421 1.020 45.581 -14.847 72.310 -99.200 -91.000 TRP 432 1.040 29.820 -1.577 87.385 -99.200 -91.000 TRP6 432 1.020 28.937 -3.685 88.020 -99.200 -91.000 PHE 436 1.000 20.793 1.203 90.449 -99.200 -91.000 TRP 447 1.040 17.441 2.836 93.626 -99.200 -91.000 TRP6 447 1.020 18.624 2.614 95.656 -99.200 -91.000 PHE 451 1.000 21.209 -1.763 93.607 -99.200 -91.000 PHE 463 1.000 27.820 16.808 108.823 -99.200 -91.000