============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 21.530 12.136 37.849 -99.200 -91.000 HIS 23 0.900 13.061 10.305 47.018 -99.200 -91.000 HIS 25 0.900 9.795 13.148 43.088 -99.200 -91.000 PHE 38 1.000 13.515 10.089 52.699 -99.200 -91.000 HIS 57 0.900 40.790 16.764 56.056 -99.200 -91.000 PHE 61 1.000 23.801 15.869 56.892 -99.200 -91.000 HIS 73 0.900 3.736 14.086 47.816 -99.200 -91.000 TYR 77 0.840 3.542 12.603 61.018 -99.200 -91.000 HIS 92 0.900 29.764 15.176 61.680 -99.200 -91.000 PHE 96 1.000 15.683 16.813 58.249 -99.200 -91.000 HIS 97 0.900 17.188 26.180 57.369 -99.200 -91.000 PHE 121 1.000 10.990 17.066 59.325 -99.200 -91.000 PHE 129 1.000 10.458 24.011 54.018 -99.200 -91.000 TYR 131 0.840 19.586 17.514 54.216 -99.200 -91.000 HIS 132 0.900 22.160 24.252 58.882 -99.200 -91.000 TRP 141 1.040 35.370 23.500 60.481 -99.200 -91.000 TRP6 141 1.020 35.725 21.634 61.898 -99.200 -91.000 HIS 142 0.900 30.518 19.787 62.071 -99.200 -91.000 HIS 160 0.900 -2.227 22.910 41.532 -99.200 -91.000 TYR 169 0.840 8.645 17.866 39.245 -99.200 -91.000 TYR 173 0.840 18.656 17.225 35.963 -99.200 -91.000 TYR 174 0.840 19.833 19.602 46.338 -99.200 -91.000 PHE 180 1.000 33.718 23.068 49.476 -99.200 -91.000 TYR 181 0.840 33.942 30.585 53.154 -99.200 -91.000 TYR 190 0.840 43.380 27.324 47.057 -99.200 -91.000 TYR 193 0.840 45.041 22.548 56.980 -99.200 -91.000 TYR 200 0.840 37.217 25.501 64.374 -99.200 -91.000 HIS 214 0.900 38.404 26.516 45.734 -99.200 -91.000 PHE 217 1.000 26.143 25.882 40.558 -99.200 -91.000 HIS 242 0.900 21.243 27.084 42.845 -99.200 -91.000 HIS 252 0.900 20.611 34.255 33.520 -99.200 -91.000 HIS 257 0.900 13.887 33.762 29.473 -99.200 -91.000 TYR 260 0.840 4.723 28.982 35.557 -99.200 -91.000 TRP 262 1.040 6.609 28.028 43.670 -99.200 -91.000 TRP6 262 1.020 6.815 26.634 41.768 -99.200 -91.000 PHE 267 1.000 7.032 23.889 46.226 -99.200 -91.000 TRP 278 1.040 16.040 31.307 40.190 -99.200 -91.000 TRP6 278 1.020 16.143 31.066 37.822 -99.200 -91.000 PHE 279 1.000 19.492 37.303 46.878 -99.200 -91.000 PHE 289 1.000 7.122 23.559 35.531 -99.200 -91.000 TYR 290 0.840 13.224 27.577 30.185 -99.200 -91.000 PHE 292 1.000 15.851 23.329 29.418 -99.200 -91.000 TYR 298 0.840 19.322 26.011 27.061 -99.200 -91.000 TYR 300 0.840 20.965 26.547 37.509 -99.200 -91.000 HIS 303 0.900 24.368 36.783 35.224 -99.200 -91.000 PHE 309 1.000 30.800 31.655 33.272 -99.200 -91.000 HIS 316 0.900 28.778 23.528 30.494 -99.200 -91.000 PHE 317 1.000 19.836 22.120 33.079 -99.200 -91.000 TRP 323 1.040 17.474 27.676 16.096 -99.200 -91.000 TRP6 323 1.020 18.572 28.210 18.118 -99.200 -91.000