============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 4 1.000 -11.874 18.518 42.775 -99.200 -91.000 TRP 10 1.040 -0.161 4.229 34.272 -99.200 -91.000 TRP6 10 1.020 -0.675 4.948 32.083 -99.200 -91.000 HIS 21 0.900 -3.548 18.434 45.833 -99.200 -91.000 HIS 33 0.900 11.158 26.553 34.765 -99.200 -91.000 PHE 50 1.000 1.701 33.154 69.665 -99.200 -91.000 PHE 56 1.000 -1.071 18.527 67.039 -99.200 -91.000 TYR 60 0.840 -6.459 16.039 70.113 -99.200 -91.000 TYR 61 0.840 -9.476 20.137 70.970 -99.200 -91.000 PHE 67 1.000 -12.936 23.308 63.593 -99.200 -91.000 HIS 72 0.900 -10.726 23.716 68.183 -99.200 -91.000 TYR 89 0.840 2.320 23.986 71.783 -99.200 -91.000 TYR 98 0.840 -4.312 13.788 65.646 -99.200 -91.000 HIS 102 0.900 -3.123 11.628 62.616 -99.200 -91.000 TRP 104 1.040 4.063 4.535 60.613 -99.200 -91.000 TRP6 104 1.020 3.326 2.788 62.034 -99.200 -91.000 TRP 116 1.040 -2.833 5.158 59.936 -99.200 -91.000 TRP6 116 1.020 -3.770 6.726 61.460 -99.200 -91.000 PHE 122 1.000 6.468 2.193 75.399 -99.200 -91.000 HIS 131 0.900 23.876 6.507 83.953 -99.200 -91.000 PHE 134 1.000 21.090 1.176 79.221 -99.200 -91.000 TYR 136 0.840 11.405 7.048 79.898 -99.200 -91.000 HIS 140 0.900 10.966 1.745 71.327 -99.200 -91.000 TYR 143 0.840 4.875 -2.647 73.910 -99.200 -91.000 PHE 157 1.000 14.210 9.330 75.226 -99.200 -91.000 HIS 165 0.900 19.900 23.946 77.657 -99.200 -91.000 PHE 167 1.000 16.550 15.260 77.009 -99.200 -91.000 TRP 170 1.040 25.159 11.942 69.972 -99.200 -91.000 TRP6 170 1.020 27.313 12.865 69.696 -99.200 -91.000 TYR 177 0.840 24.619 -7.009 63.588 -99.200 -91.000 TYR 180 0.840 34.884 -3.070 64.592 -99.200 -91.000 PHE 196 1.000 27.156 5.279 67.015 -99.200 -91.000 TRP 205 1.040 31.659 -0.682 72.477 -99.200 -91.000 TRP6 205 1.020 31.664 -1.419 70.244 -99.200 -91.000 PHE 212 1.000 27.074 -10.535 60.824 -99.200 -91.000 PHE 229 1.000 23.988 5.094 79.249 -99.200 -91.000 HIS 243 0.900 18.154 -21.242 50.168 -99.200 -91.000 PHE 246 1.000 20.567 -23.179 47.372 -99.200 -91.000 TRP 248 1.040 25.621 -24.084 49.692 -99.200 -91.000 TRP6 248 1.020 25.368 -21.761 49.305 -99.200 -91.000 PHE 249 1.000 22.293 -17.946 52.634 -99.200 -91.000 TRP 256 1.040 19.964 -7.199 59.979 -99.200 -91.000 TRP6 256 1.020 22.082 -6.453 59.184 -99.200 -91.000 TYR 257 0.840 19.679 -4.841 63.347 -99.200 -91.000 PHE 274 1.000 7.914 16.357 70.948 -99.200 -91.000 PHE 279 1.000 10.736 5.963 63.223 -99.200 -91.000 TRP 282 1.040 6.224 -5.891 60.823 -99.200 -91.000 TRP6 282 1.020 4.512 -5.212 62.302 -99.200 -91.000 TYR 283 0.840 15.019 -5.177 59.610 -99.200 -91.000 TYR 293 0.840 22.479 -10.290 55.268 -99.200 -91.000 TYR 299 0.840 27.402 -6.871 57.327 -99.200 -91.000 TRP 320 1.040 27.162 -13.174 37.981 -99.200 -91.000 TRP6 320 1.020 27.925 -12.319 40.050 -99.200 -91.000 TYR 334 0.840 13.772 -22.100 56.219 -99.200 -91.000 PHE 336 1.000 14.455 -11.589 60.651 -99.200 -91.000 HIS 346 0.900 9.927 -8.876 47.630 -99.200 -91.000 HIS 347 0.900 6.410 -10.811 45.711 -99.200 -91.000 PHE 353 1.000 1.824 2.607 50.334 -99.200 -91.000 HIS 356 0.900 -2.461 3.252 54.725 -99.200 -91.000 TYR 361 0.840 -5.151 8.870 46.689 -99.200 -91.000 TRP 371 1.040 6.659 4.628 41.588 -99.200 -91.000 TRP6 371 1.020 8.618 3.697 40.637 -99.200 -91.000 TRP 373 1.040 13.503 6.698 49.846 -99.200 -91.000 TRP6 373 1.020 14.344 6.028 51.948 -99.200 -91.000 PHE 386 1.000 7.739 -0.627 37.605 -99.200 -91.000 HIS 387 0.900 3.014 -2.546 37.080 -99.200 -91.000 TYR 393 0.840 0.169 15.209 49.390 -99.200 -91.000 PHE 399 1.000 8.231 9.965 62.916 -99.200 -91.000 TYR 401 0.840 15.964 11.911 55.946 -99.200 -91.000 TRP 406 1.040 29.052 12.543 63.531 -99.200 -91.000 TRP6 406 1.020 27.463 10.805 63.764 -99.200 -91.000 HIS 409 0.900 27.571 17.841 72.236 -99.200 -91.000 TRP 411 1.040 32.166 17.075 71.414 -99.200 -91.000 TRP6 411 1.020 31.819 15.013 72.502 -99.200 -91.000