============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. PHE 10 1.000 -9.167 40.889 9.323 -99.200 -91.000 TRP 21 1.040 12.379 38.780 -10.928 -99.200 -91.000 TRP6 21 1.020 14.684 39.322 -10.880 -99.200 -91.000 HIS 30 0.900 15.596 34.987 -13.183 -99.200 -91.000 TRP 37 1.040 11.288 25.319 -12.935 -99.200 -91.000 TRP6 37 1.020 12.716 26.364 -11.380 -99.200 -91.000 HIS 38 0.900 4.942 28.178 -12.625 -99.200 -91.000 PHE 50 1.000 -4.765 29.405 2.670 -99.200 -91.000 TRP 61 1.040 -5.888 30.660 -6.384 -99.200 -91.000 TRP6 61 1.020 -4.210 28.994 -6.204 -99.200 -91.000 PHE 63 1.000 -3.558 32.395 -12.734 -99.200 -91.000 TYR 74 0.840 1.996 28.023 -17.331 -99.200 -91.000 TYR 80 0.840 -6.682 23.516 -7.709 -99.200 -91.000 TYR 88 0.840 -11.102 25.607 -1.363 -99.200 -91.000 TYR 94 0.840 -1.504 41.758 -15.029 -99.200 -91.000 PHE 95 1.000 2.511 38.876 -7.758 -99.200 -91.000 TYR 98 0.840 7.835 39.007 -7.822 -99.200 -91.000 PHE 99 1.000 11.129 43.479 -9.380 -99.200 -91.000 TYR 102 0.840 12.763 46.926 -15.547 -99.200 -91.000 TYR 125 0.840 -13.537 37.032 -9.645 -99.200 -91.000 PHE 133 1.000 9.415 48.429 -6.906 -99.200 -91.000 TYR 141 0.840 -6.633 52.408 -16.203 -99.200 -91.000 HIS 149 0.900 -12.785 51.808 -5.618 -99.200 -91.000 HIS 152 0.900 2.135 43.804 -3.103 -99.200 -91.000 TRP 156 1.040 7.225 49.406 5.110 -99.200 -91.000 TRP6 156 1.020 8.780 48.724 6.744 -99.200 -91.000 HIS 159 0.900 16.773 52.127 -0.998 -99.200 -91.000 TYR 170 0.840 -0.752 46.994 10.148 -99.200 -91.000 PHE 172 1.000 0.178 54.033 1.799 -99.200 -91.000 TYR 173 0.840 -8.503 55.459 1.557 -99.200 -91.000 HIS 178 0.900 6.650 58.223 -4.215 -99.200 -91.000 PHE 179 1.000 5.187 53.224 -5.221 -99.200 -91.000 PHE 189 1.000 -9.043 59.586 -0.529 -99.200 -91.000 TRP 198 1.040 6.667 38.567 0.257 -99.200 -91.000 TRP6 198 1.020 6.658 39.926 -1.666 -99.200 -91.000 PHE 201 1.000 7.681 46.895 11.593 -99.200 -91.000 HIS 212 0.900 17.779 33.107 0.144 -99.200 -91.000 TYR 217 0.840 23.316 42.235 6.007 -99.200 -91.000 TYR 229 0.840 7.849 28.294 7.664 -99.200 -91.000 TRP 232 1.040 17.072 31.620 9.095 -99.200 -91.000 TRP6 232 1.020 16.275 32.759 10.991 -99.200 -91.000 HIS 238 0.900 6.055 27.521 12.914 -99.200 -91.000 HIS 242 0.900 10.141 38.223 17.052 -99.200 -91.000 HIS 247 0.900 2.344 43.259 11.906 -99.200 -91.000 PHE 248 1.000 -1.917 37.950 13.148 -99.200 -91.000 PHE 257 1.000 -5.867 47.114 11.118 -99.200 -91.000 TRP 259 1.040 -2.907 42.595 6.273 -99.200 -91.000 TRP6 259 1.020 -1.641 44.233 5.150 -99.200 -91.000 TRP 264 1.040 3.996 31.282 1.334 -99.200 -91.000 TRP6 264 1.020 4.693 29.209 2.202 -99.200 -91.000 HIS 269 0.900 10.664 21.958 -11.025 -99.200 -91.000 PHE 271 1.000 13.581 27.039 -2.821 -99.200 -91.000 TRP 281 1.040 2.320 31.451 7.833 -99.200 -91.000 TRP6 281 1.020 1.357 32.059 5.770 -99.200 -91.000 TRP 289 1.040 -1.843 35.357 17.807 -99.200 -91.000 TRP6 289 1.020 0.218 34.812 16.767 -99.200 -91.000 HIS 293 0.900 -11.940 36.200 10.914 -99.200 -91.000 PHE 294 1.000 -4.447 31.909 7.895 -99.200 -91.000 PHE 297 1.000 -2.157 40.247 -0.331 -99.200 -91.000 PHE 300 1.000 -6.410 43.850 5.857 -99.200 -91.000 TRP 304 1.040 -7.292 50.127 6.486 -99.200 -91.000 TRP6 304 1.020 -7.254 52.079 5.161 -99.200 -91.000 TYR 308 0.840 -9.011 52.270 9.797 -99.200 -91.000 TRP 314 1.040 -4.367 55.804 7.853 -99.200 -91.000 TRP6 314 1.020 -2.036 56.169 7.873 -99.200 -91.000 TYR 316 0.840 -2.036 52.108 10.191 -99.200 -91.000 PHE 318 1.000 2.801 48.170 13.212 -99.200 -91.000 TYR 329 0.840 21.824 40.979 14.700 -99.200 -91.000 TRP 336 1.040 9.150 50.946 11.952 -99.200 -91.000 TRP6 336 1.020 9.723 52.723 10.506 -99.200 -91.000 PHE 337 1.000 6.220 56.075 17.802 -99.200 -91.000 PHE 341 1.000 5.362 62.164 12.316 -99.200 -91.000 TRP 349 1.040 16.216 45.046 24.708 -99.200 -91.000 TRP6 349 1.020 16.315 43.431 26.424 -99.200 -91.000 HIS 350 0.900 20.722 42.461 25.332 -99.200 -91.000 TYR 357 0.840 21.222 57.080 19.919 -99.200 -91.000 PHE 361 1.000 10.448 63.486 11.016 -99.200 -91.000 TYR 364 0.840 4.690 59.477 4.828 -99.200 -91.000 HIS 369 0.900 8.487 66.458 -6.999 -99.200 -91.000 TRP 383 1.040 9.745 53.780 -9.311 -99.200 -91.000 TRP6 383 1.020 7.787 54.714 -10.234 -99.200 -91.000 TYR 417 0.840 0.161 63.495 13.406 -99.200 -91.000 TYR 418 0.840 3.015 59.571 16.986 -99.200 -91.000