============================================================================= 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. TRP 3 1.040 69.255 26.583 67.300 -99.200 -91.000 TRP6 3 1.020 71.103 27.825 68.112 -99.200 -91.000 TYR 5 0.840 77.951 23.564 65.862 -99.200 -91.000 PHE 7 1.000 70.433 20.770 74.106 -99.200 -91.000 TYR 12 0.840 84.663 17.519 62.162 -99.200 -91.000 PHE 34 1.000 76.618 50.977 63.426 -99.200 -91.000 TYR 51 0.840 70.762 27.208 62.241 -99.200 -91.000 PHE 53 1.000 76.542 32.634 64.902 -99.200 -91.000 PHE 64 1.000 72.341 50.459 60.784 -99.200 -91.000 PHE 70 1.000 74.948 52.202 56.928 -99.200 -91.000 HIS 79 0.900 76.957 47.019 49.296 -99.200 -91.000 PHE 85 1.000 63.974 48.900 52.492 -99.200 -91.000 HIS 91 0.900 67.168 39.652 61.138 -99.200 -91.000 PHE 93 1.000 65.541 45.801 63.914 -99.200 -91.000 PHE 100 1.000 66.542 51.765 48.817 -99.200 -91.000 PHE 103 1.000 71.194 56.315 47.143 -99.200 -91.000 PHE 110 1.000 65.783 54.126 41.894 -99.200 -91.000 TYR 125 0.840 67.455 41.208 41.414 -99.200 -91.000 PHE 129 1.000 63.210 40.360 43.533 -99.200 -91.000 PHE 144 1.000 68.690 52.168 37.975 -99.200 -91.000 HIS 148 0.900 74.407 47.869 35.279 -99.200 -91.000 HIS 167 0.900 72.828 32.239 43.488 -99.200 -91.000 HIS 174 0.900 61.759 38.178 50.791 -99.200 -91.000 TRP 184 1.040 75.610 30.036 43.782 -99.200 -91.000 TRP6 184 1.020 76.291 32.222 44.375 -99.200 -91.000 TYR 189 0.840 83.011 33.762 52.751 -99.200 -91.000 TYR 207 0.840 74.684 22.162 53.069 -99.200 -91.000 TYR 214 0.840 68.189 18.777 56.173 -99.200 -91.000 TRP 224 1.040 54.986 5.709 56.707 -99.200 -91.000 TRP6 224 1.020 54.585 7.139 54.874 -99.200 -91.000 TRP 225 1.040 57.607 5.539 49.502 -99.200 -91.000 TRP6 225 1.020 55.319 6.118 49.524 -99.200 -91.000 HIS 235 0.900 51.063 -3.488 39.529 -99.200 -91.000 PHE 236 1.000 47.194 4.354 40.131 -99.200 -91.000 PHE 245 1.000 63.689 14.406 54.520 -99.200 -91.000 TYR 246 0.840 65.216 19.684 46.641 -99.200 -91.000 TRP 247 1.040 57.259 20.621 48.783 -99.200 -91.000 TRP6 247 1.020 57.091 21.986 46.862 -99.200 -91.000 PHE 253 1.000 66.626 26.860 57.728 -99.200 -91.000 TYR 257 0.840 61.202 23.974 63.196 -99.200 -91.000 PHE 268 1.000 54.842 17.520 47.212 -99.200 -91.000 PHE 270 1.000 49.510 8.189 52.162 -99.200 -91.000 TYR 278 0.840 40.202 12.402 43.660 -99.200 -91.000 TYR 281 0.840 44.104 3.012 37.883 -99.200 -91.000 PHE 290 1.000 40.637 8.058 47.892 -99.200 -91.000 TRP 297 1.040 39.473 9.626 59.573 -99.200 -91.000 TRP6 297 1.020 41.001 9.924 57.794 -99.200 -91.000 TYR 308 0.840 41.973 2.150 42.160 -99.200 -91.000 PHE 313 1.000 39.674 5.747 53.753 -99.200 -91.000 TYR 317 0.840 40.833 5.382 59.253 -99.200 -91.000 TYR 325 0.840 49.374 7.267 70.289 -99.200 -91.000 TYR 338 0.840 41.062 21.452 64.664 -99.200 -91.000 TRP 343 1.040 44.809 14.261 53.826 -99.200 -91.000 TRP6 343 1.020 45.592 13.809 51.638 -99.200 -91.000 PHE 350 1.000 44.129 16.168 44.515 -99.200 -91.000 TRP 356 1.040 35.226 22.662 36.666 -99.200 -91.000 TRP6 356 1.020 36.689 23.793 38.143 -99.200 -91.000 TYR 358 0.840 32.627 11.976 32.111 -99.200 -91.000 PHE 365 1.000 43.510 33.040 36.689 -99.200 -91.000 TYR 368 0.840 42.183 25.211 36.465 -99.200 -91.000 PHE 369 1.000 45.322 31.034 41.493 -99.200 -91.000 TRP 373 1.040 43.746 29.397 45.849 -99.200 -91.000 TRP6 373 1.020 43.141 29.028 48.110 -99.200 -91.000 PHE 384 1.000 48.322 16.589 57.894 -99.200 -91.000 TYR 386 0.840 48.985 25.825 64.017 -99.200 -91.000 PHE 387 1.000 47.101 20.968 63.913 -99.200 -91.000 TYR 404 0.840 41.283 25.918 52.994 -99.200 -91.000 HIS 405 0.900 45.344 34.490 58.067 -99.200 -91.000 HIS 413 0.900 46.134 32.722 46.499 -99.200 -91.000 PHE 415 1.000 52.726 23.551 45.556 -99.200 -91.000 TYR 440 0.840 45.374 36.386 33.793 -99.200 -91.000 TRP 463 1.040 57.029 36.043 46.262 -99.200 -91.000 TRP6 463 1.020 58.257 35.249 48.120 -99.200 -91.000 PHE 476 1.000 47.819 31.655 61.834 -99.200 -91.000 PHE 480 1.000 51.897 27.944 60.223 -99.200 -91.000 HIS 492 0.900 59.012 32.036 43.356 -99.200 -91.000 TYR 495 0.840 56.615 23.186 40.430 -99.200 -91.000 HIS 496 0.900 64.762 23.786 38.163 -99.200 -91.000 PHE 520 1.000 88.808 25.831 56.228 -99.200 -91.000