============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 14 0.840 44.591 25.403 45.325 -99.200 -91.000 TYR 20 0.840 44.939 24.530 50.550 -99.200 -91.000 HIS 22 0.900 56.078 25.011 48.821 -99.200 -91.000 PHE 40 1.000 35.453 25.417 52.743 -99.200 -91.000 TYR 43 0.840 37.860 31.194 49.991 -99.200 -91.000 TYR 44 0.840 37.683 29.599 42.527 -99.200 -91.000 PHE 64 1.000 34.797 45.485 39.477 -99.200 -91.000 TRP 71 1.040 45.568 50.689 40.648 -99.200 -91.000 TRP6 71 1.020 46.904 49.533 39.072 -99.200 -91.000 TYR 96 0.840 30.020 38.783 68.524 -99.200 -91.000 HIS 105 0.900 45.924 48.059 49.776 -99.200 -91.000 PHE 123 1.000 37.657 45.516 62.003 -99.200 -91.000 TYR 125 0.840 43.698 47.642 70.464 -99.200 -91.000 PHE 133 1.000 54.219 49.769 49.892 -99.200 -91.000 TYR 148 0.840 74.280 44.960 52.612 -99.200 -91.000 TYR 152 0.840 63.287 44.811 62.980 -99.200 -91.000 TRP 156 1.040 52.378 49.014 60.478 -99.200 -91.000 TRP6 156 1.020 51.678 46.802 60.939 -99.200 -91.000 TYR 173 0.840 54.132 46.653 65.222 -99.200 -91.000 TRP 181 1.040 41.971 43.910 71.850 -99.200 -91.000 TRP6 181 1.020 40.236 42.322 71.562 -99.200 -91.000 PHE 191 1.000 37.751 36.460 71.189 -99.200 -91.000 PHE 192 1.000 35.497 40.302 62.986 -99.200 -91.000 TYR 194 0.840 40.458 41.705 58.562 -99.200 -91.000 PHE 197 1.000 49.343 36.956 61.242 -99.200 -91.000 HIS 201 0.900 52.343 43.165 49.230 -99.200 -91.000 TYR 210 0.840 60.366 31.351 61.838 -99.200 -91.000 TYR 214 0.840 62.109 26.812 54.396 -99.200 -91.000 TYR 217 0.840 65.116 24.233 48.910 -99.200 -91.000 TYR 221 0.840 74.212 39.473 45.608 -99.200 -91.000 HIS 225 0.900 76.266 40.936 49.040 -99.200 -91.000 PHE 229 1.000 64.816 48.650 51.832 -99.200 -91.000 TYR 230 0.840 61.031 46.075 49.162 -99.200 -91.000 TRP 233 1.040 66.656 42.551 47.206 -99.200 -91.000 TRP6 233 1.020 64.842 41.150 47.799 -99.200 -91.000 TRP 238 1.040 66.381 33.959 41.544 -99.200 -91.000 TRP6 238 1.020 66.571 31.605 41.780 -99.200 -91.000 TYR 244 0.840 56.826 33.279 48.328 -99.200 -91.000 TYR 245 0.840 60.392 27.610 49.006 -99.200 -91.000 TYR 250 0.840 58.041 36.246 61.091 -99.200 -91.000 PHE 275 1.000 45.740 30.771 56.806 -99.200 -91.000 TYR 290 0.840 55.504 46.847 43.268 -99.200 -91.000 TRP 309 1.040 43.846 32.530 32.383 -99.200 -91.000 TRP6 309 1.020 45.576 33.882 31.481 -99.200 -91.000 TYR 321 0.840 31.394 27.183 66.417 -99.200 -91.000 HIS 324 0.900 30.495 23.436 68.607 -99.200 -91.000 TYR 336 0.840 32.062 34.247 45.152 -99.200 -91.000 TRP 340 1.040 34.804 33.444 53.953 -99.200 -91.000 TRP6 340 1.020 34.635 31.191 54.684 -99.200 -91.000 PHE 350 1.000 25.872 38.315 61.690 -99.200 -91.000 PHE 358 1.000 24.404 41.572 52.448 -99.200 -91.000 PHE 380 1.000 35.598 34.414 41.053 -99.200 -91.000 PHE 386 1.000 46.626 53.232 32.391 -99.200 -91.000 TRP 394 1.040 33.465 42.689 34.196 -99.200 -91.000 TRP6 394 1.020 32.146 43.038 36.127 -99.200 -91.000 TRP 401 1.040 29.945 24.674 31.232 -99.200 -91.000 TRP6 401 1.020 31.182 24.092 29.303 -99.200 -91.000 TYR 413 0.840 41.767 34.143 27.752 -99.200 -91.000 TYR 415 0.840 40.263 28.899 29.844 -99.200 -91.000 TYR 422 0.840 46.774 21.675 35.380 -99.200 -91.000 TYR 439 0.840 28.314 38.766 26.075 -99.200 -91.000 PHE 442 1.000 30.219 40.158 31.588 -99.200 -91.000 TYR 445 0.840 26.375 38.133 39.823 -99.200 -91.000 TRP 467 1.040 43.211 54.823 40.012 -99.200 -91.000 TRP6 467 1.020 40.920 55.377 39.789 -99.200 -91.000