============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 5 0.900 14.251 40.891 64.595 -99.200 -91.000 HIS 10 0.900 21.209 31.170 66.652 -99.200 -91.000 TYR 14 0.840 24.381 29.787 72.262 -99.200 -91.000 PHE 20 1.000 30.957 31.187 54.592 -99.200 -91.000 TYR 29 0.840 25.805 31.841 63.856 -99.200 -91.000 TRP 33 1.040 24.278 41.514 64.159 -99.200 -91.000 TRP6 33 1.020 22.329 41.017 62.929 -99.200 -91.000 TYR 58 0.840 32.304 38.399 40.022 -99.200 -91.000 HIS 60 0.900 33.289 29.256 44.072 -99.200 -91.000 HIS 64 0.900 35.473 40.093 53.351 -99.200 -91.000 PHE 69 1.000 25.290 36.228 49.299 -99.200 -91.000 HIS 77 0.900 19.931 49.500 48.683 -99.200 -91.000 TYR 79 0.840 21.630 38.240 48.903 -99.200 -91.000 HIS 105 0.900 35.673 43.582 43.919 -99.200 -91.000 TRP 139 1.040 18.141 45.012 60.242 -99.200 -91.000 TRP6 139 1.020 17.663 43.575 62.052 -99.200 -91.000 HIS 143 0.900 4.264 40.129 51.750 -99.200 -91.000 PHE 146 1.000 17.237 37.996 52.849 -99.200 -91.000 TYR 147 0.840 17.013 34.458 47.346 -99.200 -91.000 TYR 150 0.840 18.776 38.816 37.389 -99.200 -91.000 PHE 171 1.000 13.919 26.717 51.471 -99.200 -91.000 TRP 174 1.040 8.630 22.630 54.393 -99.200 -91.000 TRP6 174 1.020 9.600 22.414 52.245 -99.200 -91.000 PHE 179 1.000 12.599 18.929 55.035 -99.200 -91.000 PHE 187 1.000 22.343 23.028 58.339 -99.200 -91.000 PHE 193 1.000 27.109 30.884 49.130 -99.200 -91.000 PHE 195 1.000 24.146 27.381 39.736 -99.200 -91.000 TYR 203 0.840 20.083 33.232 53.590 -99.200 -91.000 HIS 213 0.900 33.593 22.358 55.598 -99.200 -91.000 PHE 227 1.000 35.779 11.390 47.720 -99.200 -91.000 TRP 238 1.040 25.686 15.786 50.058 -99.200 -91.000 TRP6 238 1.020 28.013 15.421 49.896 -99.200 -91.000 PHE 244 1.000 29.547 17.659 44.889 -99.200 -91.000 PHE 254 1.000 29.914 10.569 49.086 -99.200 -91.000 HIS 261 0.900 31.103 13.130 63.564 -99.200 -91.000 PHE 265 1.000 23.767 11.785 52.320 -99.200 -91.000 PHE 267 1.000 20.753 14.067 47.817 -99.200 -91.000 PHE 284 1.000 27.254 8.264 52.897 -99.200 -91.000 PHE 290 1.000 14.228 14.111 55.120 -99.200 -91.000 TYR 293 0.840 8.764 20.143 41.461 -99.200 -91.000 PHE 322 1.000 3.288 12.437 50.989 -99.200 -91.000 PHE 330 1.000 -3.724 24.032 41.732 -99.200 -91.000 TYR 358 0.840 10.111 35.210 35.749 -99.200 -91.000 PHE 369 1.000 5.840 34.161 38.915 -99.200 -91.000 PHE 370 1.000 -2.502 31.039 37.738 -99.200 -91.000 HIS 372 0.900 -6.171 27.973 41.460 -99.200 -91.000 TRP 376 1.040 1.994 35.799 42.967 -99.200 -91.000 TRP6 376 1.020 0.626 36.981 41.443 -99.200 -91.000 TYR 378 0.840 6.585 29.485 38.160 -99.200 -91.000 PHE 385 1.000 1.937 10.357 38.250 -99.200 -91.000 PHE 392 1.000 4.738 9.510 42.212 -99.200 -91.000 PHE 399 1.000 10.973 24.145 22.480 -99.200 -91.000 HIS 404 0.900 26.368 16.650 33.065 -99.200 -91.000 TYR 406 0.840 25.679 23.044 36.412 -99.200 -91.000 PHE 415 1.000 19.520 36.633 21.954 -99.200 -91.000 HIS 416 0.900 23.237 34.374 25.430 -99.200 -91.000 TYR 422 0.840 33.751 34.102 13.508 -99.200 -91.000 TYR 431 0.840 22.714 10.823 22.829 -99.200 -91.000 TYR 439 0.840 26.380 14.081 23.987 -99.200 -91.000 HIS 449 0.900 33.861 29.093 7.919 -99.200 -91.000 PHE 451 1.000 37.430 30.778 11.715 -99.200 -91.000 PHE 455 1.000 41.411 22.502 14.397 -99.200 -91.000 TYR 472 0.840 25.768 26.155 33.911 -99.200 -91.000 PHE 478 1.000 29.504 24.784 19.090 -99.200 -91.000 TYR 480 0.840 30.080 24.372 12.376 -99.200 -91.000 HIS 483 0.900 19.339 26.179 3.140 -99.200 -91.000 HIS 506 0.900 24.975 6.450 14.381 -99.200 -91.000 HIS 507 0.900 26.659 9.575 7.866 -99.200 -91.000 HIS 508 0.900 32.197 7.990 13.324 -99.200 -91.000