============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 4 1.000 22.050 59.433 16.874 -99.200 -91.000 PHE 14 1.000 26.079 65.105 -1.427 -99.200 -91.000 HIS 18 0.900 17.617 72.053 -5.276 -99.200 -91.000 HIS 22 0.900 27.091 76.796 -6.123 -99.200 -91.000 TYR 23 0.840 28.806 76.635 -2.056 -99.200 -91.000 PHE 24 1.000 30.102 65.983 -5.020 -99.200 -91.000 PHE 37 1.000 55.226 76.168 0.479 -99.200 -91.000 TYR 49 0.840 37.247 77.847 -8.097 -99.200 -91.000 PHE 54 1.000 35.060 81.023 1.234 -99.200 -91.000 TYR 67 0.840 55.463 86.422 4.584 -99.200 -91.000 PHE 71 1.000 46.255 83.823 6.469 -99.200 -91.000 HIS 75 0.900 34.539 88.828 9.670 -99.200 -91.000 PHE 76 1.000 30.992 84.262 4.358 -99.200 -91.000 PHE 88 1.000 33.663 77.285 10.528 -99.200 -91.000 TYR 89 0.840 44.621 76.217 9.886 -99.200 -91.000 HIS 91 0.900 45.777 71.666 4.293 -99.200 -91.000 TYR 92 0.840 45.538 77.896 -0.882 -99.200 -91.000 TRP 103 1.040 46.009 58.317 -6.463 -99.200 -91.000 TRP6 103 1.020 44.269 59.483 -5.340 -99.200 -91.000 PHE 108 1.000 46.262 66.007 -8.839 -99.200 -91.000 PHE 116 1.000 33.283 54.814 1.475 -99.200 -91.000 TYR 118 0.840 37.122 56.215 -3.449 -99.200 -91.000 HIS 128 0.900 37.674 68.184 6.707 -99.200 -91.000 TYR 139 0.840 21.876 80.419 10.602 -99.200 -91.000 HIS 142 0.900 16.600 76.718 5.992 -99.200 -91.000 HIS 143 0.900 18.223 80.973 10.240 -99.200 -91.000 PHE 152 1.000 34.285 79.737 5.945 -99.200 -91.000 TYR 168 0.840 50.768 84.654 4.617 -99.200 -91.000 HIS 172 0.900 46.482 89.640 7.281 -99.200 -91.000 TRP 184 1.040 43.741 71.826 13.449 -99.200 -91.000 TRP6 184 1.020 44.939 73.839 13.796 -99.200 -91.000 PHE 207 1.000 68.452 64.842 18.809 -99.200 -91.000 HIS 219 0.900 93.386 43.635 12.315 -99.200 -91.000 TYR 222 0.840 96.042 48.089 17.521 -99.200 -91.000 TRP 231 1.040 81.804 48.200 21.398 -99.200 -91.000 TRP6 231 1.020 80.041 47.071 22.483 -99.200 -91.000 TYR 232 0.840 82.033 58.514 23.148 -99.200 -91.000 TYR 253 0.840 60.270 62.720 31.933 -99.200 -91.000 TYR 270 0.840 34.805 60.672 25.703 -99.200 -91.000 TYR 282 0.840 51.179 49.396 13.756 -99.200 -91.000 PHE 296 1.000 49.310 51.951 24.378 -99.200 -91.000 PHE 300 1.000 49.578 57.163 21.053 -99.200 -91.000 PHE 301 1.000 46.193 59.828 23.149 -99.200 -91.000 PHE 302 1.000 47.343 63.405 28.542 -99.200 -91.000 TYR 315 0.840 81.169 44.658 5.081 -99.200 -91.000 HIS 343 0.900 66.270 75.810 18.265 -99.200 -91.000 PHE 358 1.000 78.572 58.084 27.194 -99.200 -91.000 TYR 364 0.840 73.154 70.466 11.670 -99.200 -91.000 TYR 365 0.840 66.384 72.532 15.994 -99.200 -91.000 TYR 372 0.840 46.894 74.756 22.405 -99.200 -91.000 PHE 391 1.000 23.821 67.174 13.954 -99.200 -91.000 TYR 392 0.840 29.153 62.641 13.654 -99.200 -91.000 HIS 409 0.900 53.381 77.097 20.737 -99.200 -91.000 PHE 412 1.000 45.636 79.398 22.879 -99.200 -91.000 PHE 422 1.000 33.498 70.251 14.501 -99.200 -91.000 HIS 432 0.900 49.530 63.630 4.179 -99.200 -91.000 TYR 443 0.840 30.905 67.198 1.365 -99.200 -91.000 TYR 444 0.840 23.388 66.720 3.845 -99.200 -91.000 HIS 446 0.900 32.529 69.088 9.304 -99.200 -91.000 TYR 457 0.840 28.593 80.717 18.520 -99.200 -91.000