============================================================================= 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 3 0.900 62.137 25.774 140.087 -99.200 -91.000 PHE 8 1.000 56.716 36.034 125.284 -99.200 -91.000 TYR 13 0.840 59.210 53.646 114.841 -99.200 -91.000 PHE 14 1.000 51.666 51.674 119.678 -99.200 -91.000 PHE 31 1.000 51.747 54.602 126.520 -99.200 -91.000 TRP 54 1.040 55.687 57.377 128.147 -99.200 -91.000 TRP6 54 1.020 55.945 56.857 130.446 -99.200 -91.000 TYR 67 0.840 49.111 33.355 132.797 -99.200 -91.000 HIS 71 0.900 53.133 37.534 121.226 -99.200 -91.000 PHE 75 1.000 48.750 43.631 116.998 -99.200 -91.000 TYR 89 0.840 44.994 65.488 122.169 -99.200 -91.000 PHE 95 1.000 58.704 39.496 120.432 -99.200 -91.000 HIS 103 0.900 69.346 18.810 129.881 -99.200 -91.000 TYR 112 0.840 58.950 34.749 110.556 -99.200 -91.000 TYR 155 0.840 66.283 11.166 129.944 -99.200 -91.000 HIS 157 0.900 56.182 4.831 133.233 -99.200 -91.000 TRP 158 1.040 54.356 -1.708 127.630 -99.200 -91.000 TRP6 158 1.020 54.249 -3.532 129.137 -99.200 -91.000 TRP 162 1.040 42.807 -9.340 131.054 -99.200 -91.000 TRP6 162 1.020 43.256 -10.771 129.225 -99.200 -91.000 HIS 169 0.900 52.915 -20.074 122.735 -99.200 -91.000 PHE 171 1.000 53.435 -23.036 112.533 -99.200 -91.000 TRP 184 1.040 48.993 -20.495 102.774 -99.200 -91.000 TRP6 184 1.020 47.681 -19.921 104.650 -99.200 -91.000 TRP 194 1.040 54.928 -9.005 102.468 -99.200 -91.000 TRP6 194 1.020 56.242 -10.976 102.261 -99.200 -91.000 HIS 196 0.900 48.784 -10.643 101.542 -99.200 -91.000 PHE 204 1.000 45.910 -9.966 104.973 -99.200 -91.000 PHE 207 1.000 42.677 -12.731 110.840 -99.200 -91.000 TYR 221 0.840 31.842 2.114 115.743 -99.200 -91.000 PHE 226 1.000 37.110 7.094 107.038 -99.200 -91.000 TRP 232 1.040 51.678 19.077 101.254 -99.200 -91.000 TRP6 232 1.020 53.034 17.473 102.374 -99.200 -91.000 TRP 235 1.040 48.739 13.699 106.637 -99.200 -91.000 TRP6 235 1.020 50.165 12.931 104.914 -99.200 -91.000 HIS 240 0.900 48.743 12.465 111.464 -99.200 -91.000 TYR 245 0.840 56.812 17.265 107.128 -99.200 -91.000 TYR 249 0.840 56.654 4.441 100.520 -99.200 -91.000 TYR 250 0.840 57.391 13.204 101.553 -99.200 -91.000 TYR 261 0.840 56.309 19.000 81.387 -99.200 -91.000 TRP 262 1.040 54.142 14.202 81.015 -99.200 -91.000 TRP6 262 1.020 55.528 13.640 82.842 -99.200 -91.000 TYR 268 0.840 66.950 8.357 79.595 -99.200 -91.000 TYR 269 0.840 60.826 1.733 78.856 -99.200 -91.000 HIS 273 0.900 64.688 -1.362 75.480 -99.200 -91.000 TYR 293 0.840 52.068 7.730 109.054 -99.200 -91.000 PHE 299 1.000 35.030 10.963 109.529 -99.200 -91.000 TRP 300 1.040 38.630 13.393 111.870 -99.200 -91.000 TRP6 300 1.020 37.388 14.241 113.687 -99.200 -91.000 TYR 302 0.840 30.684 13.235 105.074 -99.200 -91.000 PHE 318 1.000 32.564 -0.243 108.795 -99.200 -91.000 HIS 325 0.900 50.887 2.428 100.336 -99.200 -91.000 TYR 327 0.840 61.520 4.692 103.068 -99.200 -91.000 HIS 333 0.900 61.620 -5.518 108.999 -99.200 -91.000 PHE 341 1.000 49.548 0.044 107.692 -99.200 -91.000 HIS 342 0.900 46.481 -4.853 102.272 -99.200 -91.000 TRP 348 1.040 35.101 6.540 119.694 -99.200 -91.000 TRP6 348 1.020 36.845 5.034 119.163 -99.200 -91.000 HIS 363 0.900 40.199 -0.992 125.091 -99.200 -91.000 TYR 366 0.840 39.407 -4.190 118.915 -99.200 -91.000 HIS 368 0.900 33.056 -12.824 121.558 -99.200 -91.000 PHE 370 1.000 42.160 -9.196 119.478 -99.200 -91.000 TRP 378 1.040 44.364 -11.492 124.055 -99.200 -91.000 TRP6 378 1.020 43.394 -9.548 125.002 -99.200 -91.000 TYR 392 0.840 43.576 -4.831 122.674 -99.200 -91.000 TYR 398 0.840 58.520 -15.440 113.948 -99.200 -91.000 TRP 405 1.040 55.189 -11.080 124.226 -99.200 -91.000 TRP6 405 1.020 53.164 -11.828 125.203 -99.200 -91.000 PHE 408 1.000 46.893 -8.601 118.817 -99.200 -91.000 TYR 418 0.840 42.562 13.515 114.543 -99.200 -91.000 PHE 422 1.000 40.850 17.525 110.052 -99.200 -91.000 TRP 433 1.040 37.266 15.169 124.793 -99.200 -91.000 TRP6 433 1.020 38.596 13.853 126.250 -99.200 -91.000 TRP 444 1.040 43.753 -8.140 114.163 -99.200 -91.000 TRP6 444 1.020 41.453 -8.577 114.500 -99.200 -91.000 PHE 448 1.000 44.248 -17.989 113.473 -99.200 -91.000 TRP 459 1.040 44.100 -22.344 111.459 -99.200 -91.000 TRP6 459 1.020 43.318 -21.927 109.273 -99.200 -91.000 PHE 463 1.000 40.400 -17.900 111.564 -99.200 -91.000 PHE 476 1.000 53.231 -20.014 90.566 -99.200 -91.000