============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TRP 13 1.040 33.852 33.665 42.911 -99.200 -91.000 TRP6 13 1.020 32.559 31.819 43.680 -99.200 -91.000 PHE 17 1.000 37.342 38.697 38.851 -99.200 -91.000 TYR 23 0.840 26.652 39.905 35.298 -99.200 -91.000 TYR 36 0.840 30.008 18.291 32.897 -99.200 -91.000 PHE 38 1.000 25.695 16.897 27.777 -99.200 -91.000 TRP 46 1.040 12.808 5.876 29.805 -99.200 -91.000 TRP6 46 1.020 11.714 7.753 30.754 -99.200 -91.000 TRP 73 1.040 32.239 35.088 37.221 -99.200 -91.000 TRP6 73 1.020 32.253 36.794 38.866 -99.200 -91.000 HIS 93 0.900 20.614 28.012 22.979 -99.200 -91.000 TRP 94 1.040 25.875 24.884 24.880 -99.200 -91.000 TRP6 94 1.020 26.035 22.784 25.984 -99.200 -91.000 HIS 95 0.900 16.926 29.480 27.642 -99.200 -91.000 HIS 104 0.900 32.400 26.338 20.387 -99.200 -91.000 TYR 124 0.840 27.665 21.949 20.987 -99.200 -91.000 TRP 126 1.040 29.360 26.308 27.003 -99.200 -91.000 TRP6 126 1.020 28.830 26.741 29.280 -99.200 -91.000 TYR 131 0.840 27.755 36.020 39.495 -99.200 -91.000 TRP 135 1.040 16.742 26.290 30.205 -99.200 -91.000 TRP6 135 1.020 15.275 24.955 28.909 -99.200 -91.000 TYR 136 0.840 22.454 20.177 29.306 -99.200 -91.000 HIS 137 0.900 16.649 24.343 24.685 -99.200 -91.000 HIS 139 0.900 16.813 26.137 19.219 -99.200 -91.000 PHE 140 1.000 16.984 17.410 13.976 -99.200 -91.000 TYR 144 0.840 12.765 22.023 24.747 -99.200 -91.000 TYR 162 0.840 23.425 30.975 49.383 -99.200 -91.000 PHE 169 1.000 12.270 21.514 43.453 -99.200 -91.000 TYR 174 0.840 6.461 12.290 31.524 -99.200 -91.000 TYR 175 0.840 3.041 17.932 26.757 -99.200 -91.000 TYR 176 0.840 1.373 9.874 30.179 -99.200 -91.000 HIS 184 0.900 0.617 15.336 11.703 -99.200 -91.000 PHE 185 1.000 -3.553 17.452 18.722 -99.200 -91.000 PHE 193 1.000 -5.453 22.034 30.300 -99.200 -91.000 TYR 213 0.840 2.888 13.532 46.125 -99.200 -91.000 HIS 224 0.900 17.160 25.263 53.977 -99.200 -91.000 HIS 236 0.900 4.171 29.904 29.247 -99.200 -91.000 PHE 237 1.000 5.123 24.233 34.813 -99.200 -91.000 HIS 244 0.900 7.507 27.254 54.658 -99.200 -91.000 PHE 265 1.000 3.971 33.221 34.268 -99.200 -91.000 TYR 272 0.840 11.685 34.552 38.800 -99.200 -91.000 TYR 285 0.840 5.263 23.575 56.549 -99.200 -91.000 TRP 286 1.040 0.329 19.337 50.078 -99.200 -91.000 TRP6 286 1.020 1.147 17.316 49.153 -99.200 -91.000 PHE 287 1.000 7.833 24.298 44.628 -99.200 -91.000 PHE 291 1.000 -0.519 24.534 34.799 -99.200 -91.000 HIS 304 0.900 -5.478 19.933 43.142 -99.200 -91.000 PHE 309 1.000 10.477 22.669 49.130 -99.200 -91.000 HIS 310 0.900 10.808 15.348 56.640 -99.200 -91.000 TYR 311 0.840 10.452 23.307 58.393 -99.200 -91.000 HIS 329 0.900 1.991 35.136 39.934 -99.200 -91.000 PHE 350 1.000 10.230 52.631 20.380 -99.200 -91.000 PHE 370 1.000 -4.245 26.409 14.956 -99.200 -91.000 TRP 372 1.040 2.288 30.402 15.985 -99.200 -91.000 TRP6 372 1.020 0.929 31.974 17.125 -99.200 -91.000 TRP 383 1.040 17.604 21.424 10.737 -99.200 -91.000 TRP6 383 1.020 16.053 19.627 10.547 -99.200 -91.000 TYR 390 0.840 23.241 31.735 3.130 -99.200 -91.000 TYR 398 0.840 22.559 37.187 4.980 -99.200 -91.000 TRP 413 1.040 22.242 50.701 25.858 -99.200 -91.000 TRP6 413 1.020 21.619 48.656 26.856 -99.200 -91.000 TYR 415 0.840 16.242 52.129 22.860 -99.200 -91.000 TRP 416 1.040 15.639 45.239 18.797 -99.200 -91.000 TRP6 416 1.020 15.751 45.478 16.439 -99.200 -91.000 PHE 426 1.000 -7.062 32.578 20.829 -99.200 -91.000 HIS 430 0.900 2.706 34.321 21.136 -99.200 -91.000 HIS 433 0.900 16.169 32.394 25.123 -99.200 -91.000 HIS 435 0.900 19.304 31.170 20.741 -99.200 -91.000 HIS 437 0.900 23.286 40.590 22.501 -99.200 -91.000 PHE 439 1.000 14.788 39.840 26.749 -99.200 -91.000 PHE 456 1.000 -4.328 47.231 26.505 -99.200 -91.000 PHE 458 1.000 5.012 52.733 22.144 -99.200 -91.000 TRP 485 1.040 2.066 47.951 23.596 -99.200 -91.000 TRP6 485 1.020 3.724 48.845 25.031 -99.200 -91.000 PHE 490 1.000 19.844 42.949 20.812 -99.200 -91.000 TRP 498 1.040 23.991 36.875 18.742 -99.200 -91.000 TRP6 498 1.020 25.133 35.098 19.812 -99.200 -91.000 PHE 500 1.000 12.952 38.602 20.384 -99.200 -91.000 HIS 501 0.900 13.532 30.513 20.251 -99.200 -91.000 HIS 503 0.900 12.671 27.943 25.087 -99.200 -91.000 TRP 506 1.040 3.234 22.675 21.661 -99.200 -91.000 TRP6 506 1.020 4.649 20.777 21.671 -99.200 -91.000 HIS 507 0.900 2.693 29.207 20.284 -99.200 -91.000 PHE 516 1.000 16.901 40.916 16.901 -99.200 -91.000 PHE 535 1.000 29.309 26.246 9.744 -99.200 -91.000 TRP 542 1.040 22.442 17.870 8.253 -99.200 -91.000 TRP6 542 1.020 21.300 16.315 9.628 -99.200 -91.000 TYR 545 0.840 21.408 10.885 8.437 -99.200 -91.000 TRP 546 1.040 18.127 16.090 4.389 -99.200 -91.000 TRP6 546 1.020 16.719 15.760 6.260 -99.200 -91.000 TYR 551 0.840 11.212 8.573 10.084 -99.200 -91.000