============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 2 1.000 -8.427 -22.283 8.322 -99.200 -91.000 TRP 11 1.040 7.847 -34.496 3.308 -99.200 -91.000 TRP6 11 1.020 6.095 -35.907 4.006 -99.200 -91.000 HIS 13 0.900 10.255 -29.753 4.177 -99.200 -91.000 TYR 24 0.840 20.195 -35.714 1.957 -99.200 -91.000 HIS 32 0.900 17.655 -31.437 14.558 -99.200 -91.000 TYR 33 0.840 10.432 -31.376 17.976 -99.200 -91.000 TRP 42 1.040 14.867 -29.157 23.815 -99.200 -91.000 TRP6 42 1.020 14.722 -30.608 21.930 -99.200 -91.000 TRP 53 1.040 23.642 -28.259 26.767 -99.200 -91.000 TRP6 53 1.020 25.335 -28.624 28.389 -99.200 -91.000 TYR 54 0.840 19.595 -28.903 22.803 -99.200 -91.000 TYR 57 0.840 27.021 -24.827 26.523 -99.200 -91.000 HIS 65 0.900 23.382 -20.066 6.542 -99.200 -91.000 TRP 68 1.040 22.861 -22.829 11.159 -99.200 -91.000 TRP6 68 1.020 25.062 -22.950 10.309 -99.200 -91.000 PHE 71 1.000 25.505 -29.913 5.358 -99.200 -91.000 TYR 79 0.840 19.167 -47.402 9.254 -99.200 -91.000 TYR 82 0.840 26.469 -45.728 7.594 -99.200 -91.000 TYR 92 0.840 38.147 -54.789 0.785 -99.200 -91.000 PHE 97 1.000 39.604 -57.628 10.017 -99.200 -91.000 PHE 100 1.000 45.573 -60.180 3.992 -99.200 -91.000 HIS 105 0.900 49.240 -59.989 8.013 -99.200 -91.000 TRP 113 1.040 53.504 -54.842 12.836 -99.200 -91.000 TRP6 113 1.020 53.855 -52.505 12.585 -99.200 -91.000 HIS 115 0.900 56.944 -57.003 21.970 -99.200 -91.000 TYR 121 0.840 45.554 -51.627 15.149 -99.200 -91.000 TYR 126 0.840 41.003 -47.108 26.280 -99.200 -91.000 PHE 128 1.000 40.468 -45.363 15.579 -99.200 -91.000 HIS 129 0.900 33.266 -45.029 23.307 -99.200 -91.000 TYR 137 0.840 27.791 -31.542 22.868 -99.200 -91.000 TRP 161 1.040 36.871 -45.725 11.304 -99.200 -91.000 TRP6 161 1.020 37.596 -43.470 11.429 -99.200 -91.000 HIS 164 0.900 37.028 -51.919 10.748 -99.200 -91.000 TYR 167 0.840 38.026 -60.170 14.179 -99.200 -91.000 HIS 170 0.900 40.490 -62.510 20.870 -99.200 -91.000 TYR 176 0.840 53.179 -62.068 17.083 -99.200 -91.000 HIS 184 0.900 49.520 -54.974 30.380 -99.200 -91.000 TRP 189 1.040 42.964 -42.888 26.628 -99.200 -91.000 TRP6 189 1.020 43.202 -41.768 24.564 -99.200 -91.000 TRP 195 1.040 49.002 -44.316 23.250 -99.200 -91.000 TRP6 195 1.020 47.624 -44.251 21.318 -99.200 -91.000 PHE 209 1.000 30.159 -29.636 27.692 -99.200 -91.000 TRP 211 1.040 25.938 -25.078 16.335 -99.200 -91.000 TRP6 211 1.020 26.651 -25.924 14.238 -99.200 -91.000 PHE 215 1.000 31.634 -28.585 11.367 -99.200 -91.000 PHE 231 1.000 42.597 -43.740 10.444 -99.200 -91.000 TRP 239 1.040 55.598 -51.300 1.723 -99.200 -91.000 TRP6 239 1.020 57.541 -50.046 1.239 -99.200 -91.000 HIS 260 0.900 33.697 -39.847 9.033 -99.200 -91.000 TRP 263 1.040 30.008 -34.870 7.649 -99.200 -91.000 TRP6 263 1.020 29.458 -33.208 9.223 -99.200 -91.000 HIS 270 0.900 24.158 -23.706 4.181 -99.200 -91.000 HIS 278 0.900 38.014 -16.343 6.707 -99.200 -91.000 TRP 284 1.040 35.434 -21.483 18.130 -99.200 -91.000 TRP6 284 1.020 33.268 -21.519 17.176 -99.200 -91.000 TRP 288 1.040 39.521 -26.195 19.979 -99.200 -91.000 TRP6 288 1.020 39.649 -27.761 21.746 -99.200 -91.000 TYR 299 0.840 50.255 -42.539 17.024 -99.200 -91.000