============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 5 1.040 44.760 40.889 10.373 -99.200 -91.000 TRP6 5 1.020 42.939 42.283 10.910 -99.200 -91.000 TYR 12 0.840 50.520 47.900 21.092 -99.200 -91.000 TYR 13 0.840 42.547 60.492 20.867 -99.200 -91.000 TYR 16 0.840 44.123 66.596 22.566 -99.200 -91.000 PHE 22 1.000 33.258 69.864 23.633 -99.200 -91.000 PHE 26 1.000 33.495 78.560 24.866 -99.200 -91.000 PHE 31 1.000 29.627 81.107 19.326 -99.200 -91.000 TYR 38 0.840 42.256 81.814 13.696 -99.200 -91.000 TYR 46 0.840 25.987 68.804 11.951 -99.200 -91.000 HIS 48 0.900 22.116 66.333 15.253 -99.200 -91.000 PHE 51 1.000 12.392 66.501 15.112 -99.200 -91.000 HIS 53 0.900 10.157 59.230 8.590 -99.200 -91.000 TYR 57 0.840 14.627 47.342 18.169 -99.200 -91.000 PHE 58 1.000 21.681 50.641 13.727 -99.200 -91.000 HIS 70 0.900 3.330 68.474 15.916 -99.200 -91.000 TYR 75 0.840 15.488 71.001 15.008 -99.200 -91.000 HIS 85 0.900 17.925 85.947 17.799 -99.200 -91.000 PHE 90 1.000 29.617 82.882 12.524 -99.200 -91.000 HIS 94 0.900 33.102 85.503 0.785 -99.200 -91.000 HIS 99 0.900 26.710 66.213 6.416 -99.200 -91.000 TRP 100 1.040 21.034 70.769 5.972 -99.200 -91.000 TRP6 100 1.020 18.930 70.846 4.896 -99.200 -91.000 TYR 107 0.840 10.525 63.235 10.873 -99.200 -91.000 PHE 124 1.000 24.991 81.421 8.194 -99.200 -91.000 PHE 126 1.000 25.132 78.376 1.682 -99.200 -91.000 HIS 148 0.900 12.562 70.107 -3.211 -99.200 -91.000 PHE 154 1.000 21.019 69.592 0.577 -99.200 -91.000 PHE 164 1.000 22.403 45.950 0.610 -99.200 -91.000 PHE 180 1.000 13.175 53.584 -2.277 -99.200 -91.000 PHE 182 1.000 21.738 47.040 -5.368 -99.200 -91.000 HIS 187 0.900 16.392 59.542 -9.671 -99.200 -91.000 PHE 193 1.000 22.496 64.153 -4.862 -99.200 -91.000 TYR 202 0.840 33.675 45.899 12.110 -99.200 -91.000 PHE 212 1.000 29.991 43.536 7.053 -99.200 -91.000 PHE 214 1.000 24.621 36.667 -0.112 -99.200 -91.000 PHE 230 1.000 30.498 54.701 10.742 -99.200 -91.000 TYR 232 0.840 25.992 47.537 18.296 -99.200 -91.000 HIS 234 0.900 25.120 46.067 23.074 -99.200 -91.000 PHE 239 1.000 24.548 55.343 22.971 -99.200 -91.000 PHE 266 1.000 34.204 41.990 -1.829 -99.200 -91.000 TYR 272 0.840 34.745 50.905 -3.089 -99.200 -91.000 PHE 274 1.000 41.343 51.425 6.763 -99.200 -91.000 HIS 279 0.900 34.975 57.633 4.291 -99.200 -91.000 PHE 280 1.000 37.387 50.388 4.022 -99.200 -91.000 HIS 297 0.900 43.407 69.751 5.940 -99.200 -91.000 PHE 300 1.000 33.408 67.478 16.837 -99.200 -91.000 TYR 303 0.840 39.876 60.413 7.439 -99.200 -91.000 TYR 326 0.840 37.492 71.560 19.551 -99.200 -91.000 TYR 336 0.840 17.916 74.158 19.274 -99.200 -91.000 TYR 337 0.840 12.085 72.930 20.147 -99.200 -91.000 TRP 348 1.040 24.906 72.189 28.034 -99.200 -91.000 TRP6 348 1.020 25.307 69.980 27.358 -99.200 -91.000 PHE 371 1.000 46.542 56.472 8.780 -99.200 -91.000 TYR 375 0.840 59.477 64.429 15.548 -99.200 -91.000 TRP 382 1.040 52.007 75.049 17.111 -99.200 -91.000 TRP6 382 1.020 50.377 76.563 17.947 -99.200 -91.000 PHE 386 1.000 57.248 66.194 18.101 -99.200 -91.000 TYR 389 0.840 55.119 71.566 24.020 -99.200 -91.000 PHE 390 1.000 54.712 67.344 21.242 -99.200 -91.000 PHE 430 1.000 52.550 62.431 20.165 -99.200 -91.000 TYR 433 0.840 42.755 67.560 28.027 -99.200 -91.000