============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. PHE 7 1.000 16.955 7.630 -4.942 -99.200 -91.000 PHE 13 1.000 15.879 16.179 -16.020 -99.200 -91.000 HIS 26 0.900 12.866 33.471 -13.025 -99.200 -91.000 TRP 38 1.040 13.826 19.798 2.542 -99.200 -91.000 TRP6 38 1.020 11.456 19.958 2.611 -99.200 -91.000 PHE 41 1.000 21.928 15.710 8.402 -99.200 -91.000 HIS 44 0.900 9.586 16.464 6.282 -99.200 -91.000 HIS 50 0.900 -1.112 23.552 10.039 -99.200 -91.000 TRP 51 1.040 5.428 17.458 15.411 -99.200 -91.000 TRP6 51 1.020 7.416 16.544 14.533 -99.200 -91.000 PHE 57 1.000 13.903 24.697 3.117 -99.200 -91.000 HIS 63 0.900 14.177 35.192 -9.978 -99.200 -91.000 TYR 68 0.840 5.507 26.025 -5.037 -99.200 -91.000 HIS 72 0.900 4.465 15.489 -6.374 -99.200 -91.000 TYR 76 0.840 5.131 18.441 3.629 -99.200 -91.000 PHE 86 1.000 6.209 27.755 -10.934 -99.200 -91.000 HIS 90 0.900 -8.392 31.648 -7.133 -99.200 -91.000 HIS 96 0.900 8.357 35.486 -6.375 -99.200 -91.000 TYR 99 0.840 1.445 30.962 7.292 -99.200 -91.000 TYR 101 0.840 -5.276 26.138 -0.304 -99.200 -91.000 TYR 132 0.840 5.147 27.353 27.453 -99.200 -91.000 HIS 142 0.900 11.747 23.713 16.073 -99.200 -91.000 HIS 143 0.900 18.866 21.352 14.834 -99.200 -91.000 TYR 145 0.840 17.841 22.416 9.261 -99.200 -91.000 PHE 147 1.000 18.384 25.051 0.938 -99.200 -91.000 HIS 157 0.900 25.027 45.150 9.118 -99.200 -91.000 PHE 174 1.000 21.928 24.113 4.622 -99.200 -91.000 TRP 175 1.040 26.175 32.724 -0.425 -99.200 -91.000 TRP6 175 1.020 28.511 33.080 -0.299 -99.200 -91.000 TRP 184 1.040 26.078 43.024 -9.021 -99.200 -91.000 TRP6 184 1.020 26.177 42.792 -11.372 -99.200 -91.000 PHE 185 1.000 27.795 39.575 -2.690 -99.200 -91.000 PHE 193 1.000 26.468 35.993 7.180 -99.200 -91.000 TYR 196 0.840 26.891 40.270 10.221 -99.200 -91.000 TRP 198 1.040 25.645 34.539 11.953 -99.200 -91.000 TRP6 198 1.020 24.029 33.304 10.735 -99.200 -91.000 HIS 199 0.900 31.550 26.741 13.180 -99.200 -91.000 HIS 207 0.900 26.376 21.140 -7.820 -99.200 -91.000 PHE 209 1.000 23.990 13.680 -3.790 -99.200 -91.000 HIS 220 0.900 21.994 19.022 12.729 -99.200 -91.000 PHE 237 1.000 25.468 19.216 -11.385 -99.200 -91.000 HIS 249 0.900 18.938 34.248 -10.828 -99.200 -91.000 TRP 267 1.040 14.613 12.703 -15.608 -99.200 -91.000 TRP6 267 1.020 14.461 12.032 -13.345 -99.200 -91.000 TYR 269 0.840 12.520 7.646 -15.256 -99.200 -91.000 PHE 272 1.000 5.079 18.749 -15.877 -99.200 -91.000 TYR 279 0.840 6.414 10.219 -7.072 -99.200 -91.000 TYR 281 0.840 16.485 8.781 -0.919 -99.200 -91.000 TRP 282 1.040 13.150 12.422 -3.469 -99.200 -91.000 TRP6 282 1.020 13.831 14.371 -2.321 -99.200 -91.000 TRP 295 1.040 7.042 16.792 20.371 -99.200 -91.000 TRP6 295 1.020 4.783 17.457 20.231 -99.200 -91.000 PHE 302 1.000 4.204 20.947 28.966 -99.200 -91.000 PHE 308 1.000 -1.676 20.137 28.979 -99.200 -91.000 PHE 311 1.000 3.173 23.640 24.760 -99.200 -91.000 TYR 330 0.840 -5.514 51.423 32.255 -99.200 -91.000 PHE 359 1.000 10.562 38.525 22.808 -99.200 -91.000 TRP 371 1.040 5.861 43.893 31.189 -99.200 -91.000 TRP6 371 1.020 5.021 42.682 33.039 -99.200 -91.000 TRP 376 1.040 15.042 45.288 28.878 -99.200 -91.000 TRP6 376 1.020 15.983 47.112 27.717 -99.200 -91.000 TYR 386 0.840 11.523 45.588 25.743 -99.200 -91.000 TYR 389 0.840 13.514 43.163 17.997 -99.200 -91.000 PHE 394 1.000 13.131 45.777 5.420 -99.200 -91.000 TYR 404 0.840 8.556 28.542 17.000 -99.200 -91.000 TYR 410 0.840 4.883 44.873 23.111 -99.200 -91.000 PHE 414 1.000 11.862 58.865 17.769 -99.200 -91.000 PHE 417 1.000 13.834 56.827 12.559 -99.200 -91.000 TYR 420 0.840 15.560 54.176 7.906 -99.200 -91.000 HIS 435 0.900 4.525 46.118 12.383 -99.200 -91.000 HIS 438 0.900 9.344 60.406 19.809 -99.200 -91.000 HIS 450 0.900 14.669 62.500 13.709 -99.200 -91.000 HIS 455 0.900 6.212 59.334 7.570 -99.200 -91.000 TRP 468 1.040 -6.524 50.253 16.506 -99.200 -91.000 TRP6 468 1.020 -8.705 50.837 17.268 -99.200 -91.000 TRP 479 1.040 -1.442 48.987 23.217 -99.200 -91.000 TRP6 479 1.020 0.035 47.335 22.386 -99.200 -91.000 HIS 505 0.900 -23.143 55.661 24.494 -99.200 -91.000 TYR 515 0.840 -15.263 57.912 20.875 -99.200 -91.000 PHE 544 1.000 -17.380 78.253 16.988 -99.200 -91.000 PHE 562 1.000 -16.657 56.066 11.189 -99.200 -91.000 HIS 567 0.900 -23.663 51.536 4.273 -99.200 -91.000 TYR 569 0.840 -21.311 53.898 15.283 -99.200 -91.000 PHE 582 1.000 -13.942 64.979 7.544 -99.200 -91.000 TRP 589 1.040 -8.901 62.795 7.415 -99.200 -91.000 TRP6 589 1.020 -10.114 61.239 8.726 -99.200 -91.000 TYR 590 0.840 -10.825 67.004 0.209 -99.200 -91.000 TYR 592 0.840 -14.647 57.969 5.969 -99.200 -91.000 TYR 603 0.840 -2.597 69.342 1.720 -99.200 -91.000 PHE 605 1.000 9.064 66.899 3.139 -99.200 -91.000 PHE 615 1.000 1.318 71.629 18.591 -99.200 -91.000 PHE 618 1.000 3.931 73.627 9.739 -99.200 -91.000 PHE 620 1.000 -2.934 71.116 12.363 -99.200 -91.000 TYR 632 0.840 -17.766 75.338 6.559 -99.200 -91.000