============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 3 1.000 61.795 48.988 45.003 -99.200 -91.000 TYR 20 0.840 42.567 69.544 28.206 -99.200 -91.000 TYR 26 0.840 47.832 69.000 28.124 -99.200 -91.000 HIS 28 0.900 46.843 69.147 16.922 -99.200 -91.000 PHE 46 1.000 49.304 70.131 37.735 -99.200 -91.000 TYR 49 0.840 46.447 75.690 35.065 -99.200 -91.000 TYR 50 0.840 39.154 73.728 34.938 -99.200 -91.000 PHE 70 1.000 35.085 89.443 37.155 -99.200 -91.000 TRP 77 1.040 37.357 92.839 25.136 -99.200 -91.000 TRP6 77 1.020 35.058 93.381 25.322 -99.200 -91.000 TYR 102 0.840 64.068 84.468 43.931 -99.200 -91.000 HIS 111 0.900 45.940 92.386 26.693 -99.200 -91.000 PHE 129 1.000 57.762 90.618 35.746 -99.200 -91.000 TYR 131 0.840 66.362 93.066 30.180 -99.200 -91.000 PHE 139 1.000 46.477 93.941 18.363 -99.200 -91.000 TYR 154 0.840 50.505 89.107 -1.464 -99.200 -91.000 TYR 158 0.840 60.244 89.643 10.244 -99.200 -91.000 TRP 162 1.040 56.864 93.912 20.801 -99.200 -91.000 TRP6 162 1.020 57.331 91.739 21.613 -99.200 -91.000 TYR 179 0.840 61.864 91.778 19.443 -99.200 -91.000 TRP 187 1.040 67.981 89.312 31.955 -99.200 -91.000 TRP6 187 1.020 67.699 87.741 33.700 -99.200 -91.000 PHE 197 1.000 67.346 82.143 36.416 -99.200 -91.000 PHE 198 1.000 58.782 85.564 37.933 -99.200 -91.000 TYR 200 0.840 54.676 86.693 32.793 -99.200 -91.000 PHE 203 1.000 58.018 81.894 24.186 -99.200 -91.000 HIS 207 0.900 45.958 87.452 20.374 -99.200 -91.000 TYR 216 0.840 59.756 75.938 13.393 -99.200 -91.000 TYR 220 0.840 52.564 71.194 11.165 -99.200 -91.000 TYR 223 0.840 47.487 68.327 7.934 -99.200 -91.000 TYR 227 0.840 43.636 83.326 -1.579 -99.200 -91.000 HIS 231 0.900 47.172 84.921 -3.472 -99.200 -91.000 PHE 235 1.000 48.872 92.840 8.063 -99.200 -91.000 TYR 236 0.840 46.106 90.204 11.674 -99.200 -91.000 TRP 239 1.040 44.746 86.543 5.931 -99.200 -91.000 TRP6 239 1.020 45.344 85.300 7.849 -99.200 -91.000 TRP 244 1.040 39.667 77.620 6.135 -99.200 -91.000 TRP6 244 1.020 40.013 75.286 5.982 -99.200 -91.000 TYR 250 0.840 45.884 77.458 16.043 -99.200 -91.000 TYR 251 0.840 47.019 71.766 12.622 -99.200 -91.000 TYR 256 0.840 58.479 81.046 15.437 -99.200 -91.000 PHE 281 1.000 53.826 75.649 27.608 -99.200 -91.000 TYR 296 0.840 40.017 90.688 16.840 -99.200 -91.000 TRP 315 1.040 29.184 76.027 27.981 -99.200 -91.000 TRP6 315 1.020 28.357 77.370 26.212 -99.200 -91.000 TYR 327 0.840 62.571 72.701 42.585 -99.200 -91.000 HIS 330 0.900 64.997 69.139 43.805 -99.200 -91.000 TYR 342 0.840 41.211 78.600 40.415 -99.200 -91.000 TRP 346 1.040 50.142 78.359 38.261 -99.200 -91.000 TRP6 346 1.020 50.969 76.157 38.528 -99.200 -91.000 PHE 356 1.000 56.949 83.635 47.369 -99.200 -91.000 PHE 364 1.000 47.504 86.350 48.522 -99.200 -91.000 PHE 386 1.000 37.343 78.372 36.721 -99.200 -91.000 PHE 392 1.000 28.339 96.688 25.063 -99.200 -91.000 TRP 400 1.040 29.927 86.321 38.279 -99.200 -91.000 TRP6 400 1.020 31.654 86.955 39.771 -99.200 -91.000 TRP 407 1.040 27.860 68.137 41.923 -99.200 -91.000 TRP6 407 1.020 26.010 67.400 40.644 -99.200 -91.000 TYR 419 0.840 24.491 77.288 29.905 -99.200 -91.000 TYR 421 0.840 26.720 72.235 31.533 -99.200 -91.000 TYR 428 0.840 33.029 65.233 25.461 -99.200 -91.000 TYR 445 0.840 21.801 81.840 42.747 -99.200 -91.000 PHE 448 1.000 27.686 83.680 41.417 -99.200 -91.000 TYR 451 0.840 35.214 82.287 45.747 -99.200 -91.000 TRP 473 1.040 35.809 98.568 28.538 -99.200 -91.000 TRP6 473 1.020 35.486 99.118 30.816 -99.200 -91.000