============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 20 1.000 13.419 14.394 12.862 -99.200 -91.000 PHE 31 1.000 17.413 5.465 22.025 -99.200 -91.000 PHE 44 1.000 26.118 -7.859 37.154 -99.200 -91.000 HIS 55 0.900 33.312 18.822 21.556 -99.200 -91.000 HIS 64 0.900 24.771 5.742 38.828 -99.200 -91.000 TRP 65 1.040 27.825 0.792 36.197 -99.200 -91.000 TRP6 65 1.020 27.628 0.040 33.969 -99.200 -91.000 HIS 66 0.900 18.928 5.063 39.187 -99.200 -91.000 PHE 68 1.000 23.010 -2.701 39.984 -99.200 -91.000 PHE 69 1.000 22.124 -0.718 48.066 -99.200 -91.000 TRP 75 1.040 36.872 1.425 42.018 -99.200 -91.000 TRP6 75 1.020 36.617 0.350 39.923 -99.200 -91.000 PHE 81 1.000 34.883 16.164 34.958 -99.200 -91.000 HIS 91 0.900 42.494 6.476 25.572 -99.200 -91.000 PHE 93 1.000 37.370 2.643 34.359 -99.200 -91.000 TYR 95 0.840 32.414 2.042 34.390 -99.200 -91.000 PHE 97 1.000 28.944 -3.092 38.768 -99.200 -91.000 HIS 98 0.900 32.532 -8.940 43.324 -99.200 -91.000 PHE 106 1.000 18.708 -2.713 40.806 -99.200 -91.000 TRP 107 1.040 17.619 3.797 35.214 -99.200 -91.000 TRP6 107 1.020 17.915 5.640 33.775 -99.200 -91.000 TYR 108 0.840 23.246 0.035 30.320 -99.200 -91.000 HIS 109 0.900 21.916 7.474 34.345 -99.200 -91.000 HIS 111 0.900 25.459 10.710 36.976 -99.200 -91.000 TYR 116 0.840 19.683 10.209 31.520 -99.200 -91.000 PHE 124 1.000 23.209 -4.109 35.261 -99.200 -91.000 TYR 127 0.840 16.367 -11.992 35.228 -99.200 -91.000 HIS 133 0.900 6.753 -10.286 45.577 -99.200 -91.000 TYR 137 0.840 7.401 -13.704 38.553 -99.200 -91.000 TRP 151 1.040 14.253 10.116 19.810 -99.200 -91.000 TRP6 151 1.020 16.391 9.506 20.610 -99.200 -91.000 TYR 152 0.840 13.924 15.537 24.890 -99.200 -91.000 HIS 153 0.900 11.491 14.447 16.237 -99.200 -91.000 PHE 162 1.000 16.718 25.044 32.749 -99.200 -91.000 HIS 192 0.900 -7.283 -16.300 27.854 -99.200 -91.000 TYR 196 0.840 3.024 -12.967 29.885 -99.200 -91.000 PHE 198 1.000 4.392 -7.514 30.778 -99.200 -91.000 TYR 209 0.840 6.956 9.169 30.019 -99.200 -91.000 PHE 211 1.000 2.740 1.110 31.791 -99.200 -91.000 HIS 216 0.900 -5.248 -6.690 30.075 -99.200 -91.000 PHE 239 1.000 6.648 11.393 39.998 -99.200 -91.000 TYR 244 0.840 6.611 1.965 40.805 -99.200 -91.000 PHE 246 1.000 3.115 -3.850 34.956 -99.200 -91.000 TYR 257 0.840 -7.278 -6.220 25.802 -99.200 -91.000 TRP 258 1.040 -5.212 2.008 21.923 -99.200 -91.000 TRP6 258 1.020 -3.570 2.299 20.258 -99.200 -91.000 PHE 265 1.000 7.688 18.564 30.717 -99.200 -91.000 PHE 270 1.000 -3.135 8.302 26.061 -99.200 -91.000 TYR 281 0.840 -4.735 -11.163 26.211 -99.200 -91.000 HIS 306 0.900 2.872 -0.067 53.813 -99.200 -91.000 PHE 330 1.000 14.944 21.275 46.707 -99.200 -91.000 PHE 332 1.000 15.538 28.295 37.407 -99.200 -91.000 PHE 337 1.000 16.507 24.047 38.793 -99.200 -91.000 PHE 338 1.000 22.087 29.310 42.777 -99.200 -91.000 PHE 344 1.000 28.538 19.052 41.426 -99.200 -91.000 TYR 372 0.840 25.808 19.988 52.339 -99.200 -91.000 HIS 377 0.900 30.437 2.860 60.900 -99.200 -91.000 HIS 395 0.900 12.489 20.381 40.632 -99.200 -91.000 PHE 397 1.000 16.479 16.771 44.566 -99.200 -91.000 HIS 398 0.900 19.515 7.909 42.167 -99.200 -91.000 HIS 400 0.900 24.635 8.548 41.858 -99.200 -91.000 HIS 402 0.900 23.933 5.247 51.614 -99.200 -91.000 PHE 404 1.000 15.604 7.753 48.912 -99.200 -91.000 TYR 415 0.840 6.339 13.893 58.958 -99.200 -91.000 TYR 417 0.840 8.608 9.093 62.199 -99.200 -91.000 PHE 422 1.000 14.087 1.431 54.107 -99.200 -91.000 PHE 441 1.000 21.380 8.699 53.723 -99.200 -91.000 TRP 449 1.040 28.203 7.121 48.550 -99.200 -91.000 TRP6 449 1.020 28.630 5.494 46.870 -99.200 -91.000 PHE 450 1.000 26.433 14.440 41.351 -99.200 -91.000 HIS 452 0.900 21.453 13.077 40.214 -99.200 -91.000 HIS 454 0.900 17.990 10.185 37.176 -99.200 -91.000 PHE 457 1.000 16.998 18.130 29.170 -99.200 -91.000 HIS 458 0.900 14.769 20.548 36.403 -99.200 -91.000 PHE 463 1.000 17.033 21.330 42.339 -99.200 -91.000 PHE 467 1.000 24.187 13.895 51.466 -99.200 -91.000 TRP 484 1.040 38.805 5.860 39.316 -99.200 -91.000 TRP6 484 1.020 40.052 7.199 40.812 -99.200 -91.000 TYR 491 0.840 37.924 15.021 30.373 -99.200 -91.000