============================================================================= 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 14.736 86.826 33.703 -99.200 -91.000 TRP 17 1.040 8.895 98.907 28.468 -99.200 -91.000 TRP6 17 1.020 10.238 100.846 28.353 -99.200 -91.000 TRP 37 1.040 14.216 94.213 24.900 -99.200 -91.000 TRP6 37 1.020 14.630 91.877 25.003 -99.200 -91.000 PHE 38 1.000 22.100 97.683 24.489 -99.200 -91.000 PHE 45 1.000 24.185 89.194 18.359 -99.200 -91.000 HIS 56 0.900 32.051 63.243 11.486 -99.200 -91.000 TYR 63 0.840 13.562 64.667 16.008 -99.200 -91.000 PHE 66 1.000 15.246 48.986 13.053 -99.200 -91.000 TYR 75 0.840 22.808 35.258 15.118 -99.200 -91.000 PHE 81 1.000 18.213 45.265 16.608 -99.200 -91.000 PHE 91 1.000 18.446 64.314 15.500 -99.200 -91.000 PHE 92 1.000 19.219 57.309 11.238 -99.200 -91.000 PHE 94 1.000 22.004 61.212 7.233 -99.200 -91.000 PHE 113 1.000 23.753 56.478 7.489 -99.200 -91.000 TYR 117 0.840 18.603 53.303 15.523 -99.200 -91.000 TYR 118 0.840 15.076 59.652 20.599 -99.200 -91.000 TRP 124 1.040 22.416 50.950 19.682 -99.200 -91.000 TRP6 124 1.020 21.537 49.810 17.778 -99.200 -91.000 PHE 134 1.000 38.211 57.533 10.546 -99.200 -91.000 PHE 135 1.000 40.690 58.605 6.097 -99.200 -91.000 PHE 142 1.000 39.205 61.328 15.360 -99.200 -91.000 PHE 145 1.000 42.394 61.266 9.273 -99.200 -91.000 HIS 147 0.900 46.066 68.391 15.993 -99.200 -91.000 HIS 160 0.900 46.374 69.556 -1.245 -99.200 -91.000 TRP 164 1.040 48.379 63.307 -0.212 -99.200 -91.000 TRP6 164 1.020 47.416 61.166 -0.618 -99.200 -91.000 PHE 166 1.000 48.088 60.312 10.408 -99.200 -91.000 TRP 167 1.040 45.638 59.686 4.892 -99.200 -91.000 TRP6 167 1.020 44.426 60.933 3.278 -99.200 -91.000 TYR 175 0.840 38.867 48.508 2.457 -99.200 -91.000 TRP 179 1.040 34.201 54.271 1.255 -99.200 -91.000 TRP6 179 1.020 33.116 52.183 0.928 -99.200 -91.000 PHE 190 1.000 24.198 65.025 4.506 -99.200 -91.000 HIS 192 0.900 20.291 60.271 -3.857 -99.200 -91.000 PHE 196 1.000 29.171 50.770 4.933 -99.200 -91.000 HIS 199 0.900 34.787 51.315 15.591 -99.200 -91.000 PHE 201 1.000 29.676 48.967 17.461 -99.200 -91.000 PHE 211 1.000 25.798 34.448 18.967 -99.200 -91.000 TRP 212 1.040 33.591 38.486 18.291 -99.200 -91.000 TRP6 212 1.020 33.728 39.932 20.171 -99.200 -91.000 PHE 215 1.000 25.126 46.864 14.774 -99.200 -91.000 HIS 216 0.900 27.833 45.652 6.371 -99.200 -91.000 PHE 217 1.000 21.971 51.278 9.841 -99.200 -91.000 HIS 218 0.900 24.028 47.639 2.143 -99.200 -91.000 HIS 225 0.900 29.558 59.054 -9.148 -99.200 -91.000 HIS 237 0.900 26.553 80.519 -8.409 -99.200 -91.000 PHE 247 1.000 13.096 71.935 6.135 -99.200 -91.000 TYR 255 0.840 7.903 61.000 4.958 -99.200 -91.000 TRP 258 1.040 20.281 54.954 4.395 -99.200 -91.000 TRP6 258 1.020 19.094 56.969 4.774 -99.200 -91.000 TYR 273 0.840 37.666 36.574 8.596 -99.200 -91.000 PHE 275 1.000 41.334 39.620 5.052 -99.200 -91.000 HIS 276 0.900 43.167 42.808 14.747 -99.200 -91.000 PHE 278 1.000 37.862 41.299 17.811 -99.200 -91.000 TRP 284 1.040 34.411 40.883 10.521 -99.200 -91.000 TRP6 284 1.020 32.496 40.427 11.837 -99.200 -91.000 TYR 285 0.840 37.834 40.211 1.735 -99.200 -91.000 TYR 289 0.840 32.545 35.400 9.387 -99.200 -91.000 TYR 306 0.840 21.205 72.952 12.103 -99.200 -91.000 PHE 307 1.000 22.325 76.338 19.621 -99.200 -91.000 PHE 315 1.000 23.696 61.597 17.081 -99.200 -91.000 TYR 326 0.840 30.681 49.352 25.230 -99.200 -91.000 PHE 337 1.000 38.444 60.386 27.713 -99.200 -91.000 TYR 339 0.840 32.350 59.817 19.462 -99.200 -91.000 HIS 343 0.900 28.516 63.530 23.553 -99.200 -91.000 TYR 345 0.840 35.087 72.617 25.644 -99.200 -91.000 TYR 351 0.840 25.864 64.904 27.083 -99.200 -91.000 PHE 363 1.000 15.300 60.613 32.797 -99.200 -91.000 HIS 364 0.900 13.575 56.821 38.148 -99.200 -91.000 TYR 371 0.840 27.881 76.164 34.829 -99.200 -91.000 TYR 376 0.840 16.187 63.211 36.870 -99.200 -91.000 TYR 377 0.840 18.410 65.284 40.707 -99.200 -91.000 TYR 383 0.840 22.932 57.033 50.530 -99.200 -91.000 TYR 391 0.840 19.234 56.121 42.577 -99.200 -91.000 PHE 402 1.000 36.589 39.286 24.838 -99.200 -91.000 HIS 406 0.900 36.940 32.270 24.064 -99.200 -91.000 PHE 411 1.000 46.368 35.361 26.951 -99.200 -91.000 TRP 414 1.040 55.289 46.149 27.011 -99.200 -91.000 TRP6 414 1.020 56.290 45.203 25.096 -99.200 -91.000 TRP 416 1.040 50.757 44.167 24.239 -99.200 -91.000 TRP6 416 1.020 52.117 42.213 24.073 -99.200 -91.000 TYR 418 0.840 46.259 47.316 15.550 -99.200 -91.000 TYR 425 0.840 50.496 47.999 7.352 -99.200 -91.000 TYR 426 0.840 50.786 47.833 1.630 -99.200 -91.000 TYR 432 0.840 36.524 50.196 -2.546 -99.200 -91.000 TYR 433 0.840 42.739 50.104 -8.584 -99.200 -91.000 HIS 445 0.900 43.815 54.963 -11.973 -99.200 -91.000 HIS 454 0.900 47.230 70.963 -4.832 -99.200 -91.000 HIS 457 0.900 58.619 68.266 2.189 -99.200 -91.000 HIS 467 0.900 52.618 53.074 1.852 -99.200 -91.000 PHE 468 1.000 48.073 55.516 -3.826 -99.200 -91.000 TYR 475 0.840 45.033 52.690 -5.641 -99.200 -91.000 HIS 486 0.900 45.637 66.887 -12.213 -99.200 -91.000