============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 12 1.000 -17.564 86.542 33.713 -99.200 -91.000 TRP 17 1.040 -23.483 98.658 28.460 -99.200 -91.000 TRP6 17 1.020 -22.055 100.530 28.405 -99.200 -91.000 TRP 37 1.040 -18.085 93.825 24.958 -99.200 -91.000 TRP6 37 1.020 -17.680 91.492 25.069 -99.200 -91.000 PHE 38 1.000 -10.263 97.327 24.478 -99.200 -91.000 PHE 45 1.000 -8.240 88.781 18.419 -99.200 -91.000 HIS 56 0.900 -0.290 62.970 11.603 -99.200 -91.000 TYR 63 0.840 -18.825 64.395 16.040 -99.200 -91.000 PHE 66 1.000 -17.195 48.718 13.243 -99.200 -91.000 TYR 75 0.840 -9.812 35.027 15.276 -99.200 -91.000 PHE 81 1.000 -14.276 45.035 16.684 -99.200 -91.000 PHE 91 1.000 -13.818 64.006 15.590 -99.200 -91.000 PHE 92 1.000 -13.113 56.943 11.288 -99.200 -91.000 PHE 94 1.000 -10.453 60.907 7.306 -99.200 -91.000 PHE 113 1.000 -8.688 56.182 7.635 -99.200 -91.000 TYR 117 0.840 -13.870 53.031 15.649 -99.200 -91.000 TYR 118 0.840 -17.303 59.361 20.665 -99.200 -91.000 TRP 124 1.040 -9.964 50.669 19.684 -99.200 -91.000 TRP6 124 1.020 -10.821 49.524 17.795 -99.200 -91.000 PHE 134 1.000 5.895 57.271 10.590 -99.200 -91.000 PHE 135 1.000 8.326 58.259 6.203 -99.200 -91.000 PHE 142 1.000 6.826 61.093 15.446 -99.200 -91.000 PHE 145 1.000 9.967 61.002 9.387 -99.200 -91.000 HIS 147 0.900 13.721 68.131 16.053 -99.200 -91.000 HIS 160 0.900 14.121 69.217 -1.289 -99.200 -91.000 TRP 163 1.040 16.093 62.993 -0.098 -99.200 -91.000 TRP6 163 1.020 15.128 60.867 -0.478 -99.200 -91.000 PHE 165 1.000 15.611 60.021 10.446 -99.200 -91.000 TRP 166 1.040 13.237 59.387 4.965 -99.200 -91.000 TRP6 166 1.020 12.031 60.666 3.392 -99.200 -91.000 TYR 174 0.840 6.497 48.155 2.493 -99.200 -91.000 TRP 178 1.040 1.814 54.036 1.311 -99.200 -91.000 TRP6 178 1.020 0.739 51.957 0.991 -99.200 -91.000 PHE 188 1.000 -8.230 64.789 4.579 -99.200 -91.000 HIS 190 0.900 -12.118 59.807 -3.835 -99.200 -91.000 PHE 194 1.000 -3.366 50.542 5.020 -99.200 -91.000 HIS 197 0.900 2.376 51.089 15.612 -99.200 -91.000 PHE 199 1.000 -2.785 48.704 17.601 -99.200 -91.000 PHE 209 1.000 -6.803 34.315 19.045 -99.200 -91.000 TRP 210 1.040 1.135 38.221 18.313 -99.200 -91.000 TRP6 210 1.020 1.311 39.640 20.211 -99.200 -91.000 PHE 213 1.000 -7.304 46.610 14.776 -99.200 -91.000 HIS 214 0.900 -4.749 45.276 6.346 -99.200 -91.000 PHE 215 1.000 -10.437 50.943 9.923 -99.200 -91.000 HIS 216 0.900 -8.517 47.322 2.172 -99.200 -91.000 HIS 223 0.900 -2.866 58.824 -9.061 -99.200 -91.000 HIS 235 0.900 -6.012 79.406 -8.662 -99.200 -91.000 PHE 245 1.000 -19.256 71.677 6.259 -99.200 -91.000 TYR 253 0.840 -24.385 60.747 5.037 -99.200 -91.000 TRP 256 1.040 -12.183 54.685 4.505 -99.200 -91.000 TRP6 256 1.020 -13.324 56.727 4.869 -99.200 -91.000 TYR 271 0.840 5.076 36.394 8.622 -99.200 -91.000 PHE 273 1.000 8.616 39.301 5.165 -99.200 -91.000 HIS 274 0.900 10.629 42.523 14.814 -99.200 -91.000 PHE 276 1.000 5.430 41.068 17.802 -99.200 -91.000 TRP 282 1.040 1.873 40.626 10.603 -99.200 -91.000 TRP6 282 1.020 -0.022 40.152 11.932 -99.200 -91.000 TYR 283 0.840 5.261 40.033 1.865 -99.200 -91.000 TYR 287 0.840 -0.042 35.250 9.421 -99.200 -91.000 TYR 303 0.840 -11.222 72.650 12.070 -99.200 -91.000 PHE 304 1.000 -10.063 76.020 19.648 -99.200 -91.000 PHE 312 1.000 -8.704 61.267 17.137 -99.200 -91.000 TYR 323 0.840 -1.769 49.034 25.275 -99.200 -91.000 PHE 334 1.000 6.033 60.070 27.708 -99.200 -91.000 TYR 336 0.840 -0.029 59.518 19.471 -99.200 -91.000 HIS 340 0.900 -3.847 63.173 23.539 -99.200 -91.000 TYR 342 0.840 2.696 72.299 25.584 -99.200 -91.000 TYR 348 0.840 -6.490 64.624 27.086 -99.200 -91.000 PHE 360 1.000 -16.810 60.384 32.930 -99.200 -91.000 HIS 361 0.900 -18.680 56.392 38.001 -99.200 -91.000 TYR 368 0.840 -3.906 75.245 34.833 -99.200 -91.000 TYR 372 0.840 -16.259 63.047 36.960 -99.200 -91.000 TYR 373 0.840 -14.061 64.964 40.682 -99.200 -91.000 TYR 379 0.840 -9.406 56.813 50.471 -99.200 -91.000 TYR 387 0.840 -13.052 55.862 42.587 -99.200 -91.000 PHE 398 1.000 3.984 39.009 24.922 -99.200 -91.000 HIS 402 0.900 4.272 32.058 24.345 -99.200 -91.000 PHE 407 1.000 13.642 35.210 27.080 -99.200 -91.000 TRP 410 1.040 22.650 45.852 26.969 -99.200 -91.000 TRP6 410 1.020 23.657 44.853 25.080 -99.200 -91.000 TRP 412 1.040 18.187 43.828 24.208 -99.200 -91.000 TRP6 412 1.020 19.502 41.875 24.131 -99.200 -91.000 TYR 414 0.840 13.716 47.009 15.499 -99.200 -91.000 TYR 421 0.840 18.024 47.719 7.456 -99.200 -91.000 TYR 422 0.840 18.188 47.529 1.899 -99.200 -91.000 TYR 428 0.840 4.086 49.924 -2.419 -99.200 -91.000 TYR 429 0.840 10.335 49.730 -8.434 -99.200 -91.000 HIS 441 0.900 11.411 54.679 -11.877 -99.200 -91.000 HIS 450 0.900 15.173 70.710 -4.751 -99.200 -91.000 HIS 453 0.900 26.254 67.984 2.299 -99.200 -91.000 HIS 463 0.900 20.364 52.675 2.039 -99.200 -91.000 PHE 464 1.000 15.690 55.147 -3.705 -99.200 -91.000 TYR 471 0.840 12.543 52.330 -5.560 -99.200 -91.000 HIS 482 0.900 13.185 66.576 -12.127 -99.200 -91.000