============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 4 1.000 55.088 35.946 17.886 -99.200 -91.000 PHE 8 1.000 55.159 31.753 20.003 -99.200 -91.000 TRP 10 1.040 57.492 30.553 15.532 -99.200 -91.000 TRP6 10 1.020 55.713 32.051 15.226 -99.200 -91.000 TYR 17 0.840 37.702 9.562 8.888 -99.200 -91.000 TRP 33 1.040 34.063 11.989 12.248 -99.200 -91.000 TRP6 33 1.020 33.001 13.276 10.561 -99.200 -91.000 HIS 34 0.900 35.042 2.977 7.418 -99.200 -91.000 PHE 36 1.000 28.157 11.999 10.251 -99.200 -91.000 HIS 38 0.900 32.702 4.268 3.777 -99.200 -91.000 HIS 55 0.900 50.710 11.706 7.831 -99.200 -91.000 TYR 56 0.840 48.263 3.032 8.000 -99.200 -91.000 TRP 59 1.040 54.810 6.969 7.664 -99.200 -91.000 TRP6 59 1.020 57.023 7.099 8.559 -99.200 -91.000 TYR 74 0.840 52.537 16.441 12.517 -99.200 -91.000 PHE 76 1.000 51.557 12.904 16.210 -99.200 -91.000 TRP 80 1.040 39.860 4.666 21.878 -99.200 -91.000 TRP6 80 1.020 38.447 6.079 23.147 -99.200 -91.000 PHE 98 1.000 50.473 5.693 10.847 -99.200 -91.000 TYR 99 0.840 48.987 6.877 15.240 -99.200 -91.000 PHE 114 1.000 52.874 20.928 21.960 -99.200 -91.000 TYR 118 0.840 37.392 11.677 20.646 -99.200 -91.000 HIS 119 0.900 41.426 17.048 15.756 -99.200 -91.000 TRP 120 1.040 36.612 16.235 16.889 -99.200 -91.000 TRP6 120 1.020 36.023 17.763 15.196 -99.200 -91.000 PHE 124 1.000 29.581 1.309 14.464 -99.200 -91.000 TRP 132 1.040 32.675 11.101 23.072 -99.200 -91.000 TRP6 132 1.020 34.388 11.141 24.710 -99.200 -91.000 TRP 140 1.040 34.150 2.264 28.023 -99.200 -91.000 TRP6 140 1.020 32.225 3.052 26.911 -99.200 -91.000 PHE 141 1.000 40.026 10.380 26.555 -99.200 -91.000 TYR 144 0.840 42.926 6.354 22.751 -99.200 -91.000 PHE 149 1.000 48.487 9.745 29.012 -99.200 -91.000 PHE 152 1.000 52.377 5.709 20.973 -99.200 -91.000 TRP 159 1.040 51.442 13.183 26.213 -99.200 -91.000 TRP6 159 1.020 50.737 11.266 24.991 -99.200 -91.000 TRP 166 1.040 29.963 24.305 22.069 -99.200 -91.000 TRP6 166 1.020 29.529 24.554 19.760 -99.200 -91.000 HIS 173 0.900 27.271 13.137 20.785 -99.200 -91.000 TYR 175 0.840 24.553 22.972 16.510 -99.200 -91.000 HIS 178 0.900 31.606 18.007 12.955 -99.200 -91.000 TYR 186 0.840 16.442 16.676 28.109 -99.200 -91.000 PHE 189 1.000 23.880 21.479 27.285 -99.200 -91.000 HIS 193 0.900 29.034 16.203 34.364 -99.200 -91.000 HIS 199 0.900 40.841 17.456 30.787 -99.200 -91.000 PHE 206 1.000 50.852 13.697 31.067 -99.200 -91.000 PHE 219 1.000 38.849 24.029 26.603 -99.200 -91.000 TYR 223 0.840 36.088 39.895 19.131 -99.200 -91.000 PHE 224 1.000 30.589 33.726 19.753 -99.200 -91.000 PHE 239 1.000 23.709 30.842 25.700 -99.200 -91.000 HIS 241 0.900 33.911 34.198 26.598 -99.200 -91.000 PHE 243 1.000 26.112 26.202 24.049 -99.200 -91.000 TYR 246 0.840 38.080 31.129 27.557 -99.200 -91.000 PHE 249 1.000 33.815 21.738 27.255 -99.200 -91.000 TYR 254 0.840 42.087 26.713 35.186 -99.200 -91.000 TYR 258 0.840 28.883 21.860 33.321 -99.200 -91.000 PHE 265 1.000 20.732 26.629 26.546 -99.200 -91.000 TYR 269 0.840 18.205 21.331 27.899 -99.200 -91.000 TYR 274 0.840 25.893 20.041 37.606 -99.200 -91.000 PHE 287 1.000 49.048 22.013 26.721 -99.200 -91.000 TYR 292 0.840 39.701 34.040 16.381 -99.200 -91.000 TYR 293 0.840 40.169 27.491 12.501 -99.200 -91.000 HIS 296 0.900 31.112 33.489 14.155 -99.200 -91.000 PHE 300 1.000 16.179 38.590 23.336 -99.200 -91.000 PHE 310 1.000 26.414 33.088 15.390 -99.200 -91.000 TRP 322 1.040 33.345 29.742 8.930 -99.200 -91.000 TRP6 322 1.020 34.982 28.113 9.416 -99.200 -91.000 TYR 330 0.840 44.402 42.258 22.428 -99.200 -91.000 TRP 331 1.040 37.494 39.927 23.551 -99.200 -91.000 TRP6 331 1.020 36.291 37.968 24.157 -99.200 -91.000 TYR 340 0.840 37.820 30.358 33.393 -99.200 -91.000 TYR 346 0.840 51.802 25.459 24.079 -99.200 -91.000 PHE 354 1.000 41.495 32.636 2.173 -99.200 -91.000 HIS 365 0.900 52.415 31.926 -7.164 -99.200 -91.000 TYR 372 0.840 42.749 33.541 8.868 -99.200 -91.000 HIS 376 0.900 43.476 35.736 12.168 -99.200 -91.000 TRP 381 1.040 55.017 40.821 18.909 -99.200 -91.000 TRP6 381 1.020 54.613 43.161 19.089 -99.200 -91.000 TYR 393 0.840 49.869 31.002 14.796 -99.200 -91.000 PHE 394 1.000 51.367 23.503 17.981 -99.200 -91.000 TRP 396 1.040 43.142 22.662 10.283 -99.200 -91.000 TRP6 396 1.020 43.472 20.630 11.461 -99.200 -91.000 PHE 402 1.000 36.253 13.556 5.539 -99.200 -91.000 TRP 404 1.040 36.563 17.472 10.775 -99.200 -91.000 TRP6 404 1.020 37.101 15.251 11.449 -99.200 -91.000 TYR 408 0.840 38.870 14.258 0.906 -99.200 -91.000 PHE 412 1.000 40.065 25.291 6.994 -99.200 -91.000 TYR 416 0.840 46.495 21.964 -4.678 -99.200 -91.000 TYR 419 0.840 42.666 15.902 -1.633 -99.200 -91.000 TYR 431 0.840 58.150 27.177 -0.534 -99.200 -91.000 TRP 432 1.040 54.479 35.239 5.126 -99.200 -91.000 TRP6 432 1.020 53.214 34.724 7.069 -99.200 -91.000 TYR 433 0.840 54.007 28.896 10.425 -99.200 -91.000