============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 4 0.840 -15.728 14.458 62.564 -99.200 -91.000 HIS 22 0.900 -8.686 6.798 64.910 -99.200 -91.000 PHE 34 1.000 -4.378 34.943 50.544 -99.200 -91.000 TYR 38 0.840 1.006 40.156 42.226 -99.200 -91.000 TRP 43 1.040 9.051 45.933 45.791 -99.200 -91.000 TRP6 43 1.020 8.766 47.656 47.358 -99.200 -91.000 HIS 46 0.900 -0.038 36.817 50.287 -99.200 -91.000 TRP 52 1.040 -8.135 36.880 61.872 -99.200 -91.000 TRP6 52 1.020 -7.889 34.812 62.961 -99.200 -91.000 TRP 88 1.040 1.300 40.910 65.565 -99.200 -91.000 TRP6 88 1.020 2.389 39.000 64.684 -99.200 -91.000 TYR 97 0.840 5.078 47.348 53.938 -99.200 -91.000 TRP 102 1.040 5.998 32.094 48.807 -99.200 -91.000 TRP6 102 1.020 6.783 31.319 46.711 -99.200 -91.000 HIS 113 0.900 24.463 46.683 50.331 -99.200 -91.000 TYR 122 0.840 27.510 32.699 60.514 -99.200 -91.000 TYR 134 0.840 12.253 30.940 48.941 -99.200 -91.000 PHE 135 1.000 15.681 31.273 51.680 -99.200 -91.000 TRP 142 1.040 12.156 47.073 52.426 -99.200 -91.000 TRP6 142 1.020 9.996 47.870 52.841 -99.200 -91.000 HIS 146 0.900 8.539 51.758 54.380 -99.200 -91.000 PHE 161 1.000 9.658 36.906 61.880 -99.200 -91.000 TRP 167 1.040 -1.549 37.119 60.805 -99.200 -91.000 TRP6 167 1.020 -1.768 39.066 62.118 -99.200 -91.000 TRP 170 1.040 -0.061 37.373 69.001 -99.200 -91.000 TRP6 170 1.020 -1.398 39.255 68.559 -99.200 -91.000 HIS 178 0.900 5.632 36.261 68.827 -99.200 -91.000 TYR 182 0.840 12.703 23.144 67.156 -99.200 -91.000 PHE 191 1.000 15.725 27.818 64.886 -99.200 -91.000 HIS 194 0.900 24.033 22.641 61.598 -99.200 -91.000 TRP 198 1.040 14.765 32.916 67.815 -99.200 -91.000 TRP6 198 1.020 13.757 32.780 65.682 -99.200 -91.000 TYR 223 0.840 2.400 24.053 68.572 -99.200 -91.000 PHE 243 1.000 4.691 13.861 60.117 -99.200 -91.000 TYR 257 0.840 4.963 18.425 40.052 -99.200 -91.000 PHE 262 1.000 8.120 25.681 46.858 -99.200 -91.000 TYR 292 0.840 18.825 18.900 60.868 -99.200 -91.000 PHE 299 1.000 12.989 31.720 43.363 -99.200 -91.000 TRP 307 1.040 2.946 36.426 32.615 -99.200 -91.000 TRP6 307 1.020 3.872 35.818 30.530 -99.200 -91.000 TYR 319 0.840 -9.157 21.469 24.505 -99.200 -91.000 PHE 320 1.000 -6.882 26.292 25.097 -99.200 -91.000 TYR 331 0.840 13.936 23.540 24.888 -99.200 -91.000 PHE 336 1.000 7.312 34.623 33.636 -99.200 -91.000 TYR 343 0.840 19.801 26.544 36.876 -99.200 -91.000 TRP 344 1.040 19.576 28.919 44.804 -99.200 -91.000 TRP6 344 1.020 17.598 29.590 45.888 -99.200 -91.000 TYR 347 0.840 21.862 40.162 39.431 -99.200 -91.000 PHE 353 1.000 16.032 31.452 25.072 -99.200 -91.000 HIS 363 0.900 3.224 24.523 18.353 -99.200 -91.000 TYR 374 0.840 12.630 20.471 29.672 -99.200 -91.000 HIS 392 0.900 16.414 3.099 41.303 -99.200 -91.000 PHE 405 1.000 2.387 17.726 28.011 -99.200 -91.000 PHE 409 1.000 8.500 16.962 28.983 -99.200 -91.000 TYR 430 0.840 -1.338 11.754 58.288 -99.200 -91.000 PHE 438 1.000 -8.498 11.679 65.717 -99.200 -91.000 TRP 439 1.040 -4.853 8.873 63.644 -99.200 -91.000 TRP6 439 1.020 -4.959 11.026 62.711 -99.200 -91.000 PHE 452 1.000 1.132 9.622 35.212 -99.200 -91.000 TYR 463 0.840 17.893 17.139 20.306 -99.200 -91.000 TYR 465 0.840 18.195 18.237 32.139 -99.200 -91.000 TRP 468 1.040 15.797 23.223 31.511 -99.200 -91.000 TRP6 468 1.020 14.017 24.772 31.599 -99.200 -91.000 TRP 478 1.040 17.121 40.783 30.379 -99.200 -91.000 TRP6 478 1.020 17.650 40.711 28.067 -99.200 -91.000 HIS 481 0.900 25.227 42.468 38.575 -99.200 -91.000