============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 11 1.000 -4.457 62.492 -5.401 -99.200 -91.000 PHE 40 1.000 1.024 49.479 -3.965 -99.200 -91.000 PHE 42 1.000 2.271 55.357 -1.190 -99.200 -91.000 TYR 51 0.840 4.576 49.870 -0.037 -99.200 -91.000 PHE 67 1.000 16.189 42.309 -5.664 -99.200 -91.000 PHE 77 1.000 11.757 58.783 11.950 -99.200 -91.000 PHE 81 1.000 14.573 56.622 20.533 -99.200 -91.000 PHE 87 1.000 13.662 44.990 13.594 -99.200 -91.000 TRP 90 1.040 22.388 50.560 7.008 -99.200 -91.000 TRP6 90 1.020 20.757 50.817 5.314 -99.200 -91.000 HIS 92 0.900 26.122 48.304 4.186 -99.200 -91.000 TRP 96 1.040 23.293 41.396 10.869 -99.200 -91.000 TRP6 96 1.020 23.950 39.586 9.514 -99.200 -91.000 HIS 100 0.900 23.612 35.514 12.340 -99.200 -91.000 PHE 107 1.000 17.820 33.904 20.253 -99.200 -91.000 TYR 115 0.840 16.837 30.670 26.277 -99.200 -91.000 HIS 116 0.900 9.404 23.955 28.903 -99.200 -91.000 TRP 130 1.040 -5.722 35.833 32.320 -99.200 -91.000 TRP6 130 1.020 -5.517 34.891 30.162 -99.200 -91.000 HIS 138 0.900 -13.148 43.371 31.071 -99.200 -91.000 PHE 158 1.000 18.373 40.743 27.768 -99.200 -91.000 TYR 160 0.840 15.326 43.992 35.473 -99.200 -91.000 PHE 162 1.000 11.697 43.822 31.758 -99.200 -91.000 PHE 165 1.000 1.378 38.240 34.073 -99.200 -91.000 TYR 166 0.840 4.283 40.132 41.589 -99.200 -91.000 HIS 171 0.900 8.572 47.436 33.543 -99.200 -91.000 PHE 173 1.000 11.932 48.426 27.849 -99.200 -91.000 PHE 194 1.000 11.320 60.308 17.630 -99.200 -91.000 HIS 221 0.900 25.881 32.788 24.800 -99.200 -91.000 TYR 241 0.840 23.247 51.746 19.960 -99.200 -91.000 PHE 246 1.000 18.452 39.757 20.772 -99.200 -91.000 HIS 251 0.900 7.872 43.912 24.383 -99.200 -91.000 PHE 260 1.000 -3.697 40.271 15.143 -99.200 -91.000 TYR 263 0.840 -10.494 38.302 15.941 -99.200 -91.000 PHE 264 1.000 -7.631 35.315 12.953 -99.200 -91.000 HIS 270 0.900 -17.922 23.778 14.673 -99.200 -91.000 TYR 290 0.840 12.481 22.003 24.530 -99.200 -91.000 TYR 298 0.840 -5.985 22.246 15.211 -99.200 -91.000 TRP 310 1.040 -5.049 40.013 10.584 -99.200 -91.000 TRP6 310 1.020 -4.843 41.781 9.017 -99.200 -91.000 PHE 316 1.000 10.581 40.519 4.395 -99.200 -91.000 TYR 319 0.840 20.624 47.686 -0.176 -99.200 -91.000 TYR 330 0.840 7.022 45.223 -13.145 -99.200 -91.000 HIS 346 0.900 2.019 35.415 5.412 -99.200 -91.000 TRP 352 1.040 -1.204 31.388 1.002 -99.200 -91.000 TRP6 352 1.020 -0.403 29.919 2.666 -99.200 -91.000 PHE 359 1.000 -7.227 30.660 12.976 -99.200 -91.000 PHE 364 1.000 0.319 27.485 8.027 -99.200 -91.000 HIS 373 0.900 11.956 32.437 -0.911 -99.200 -91.000 PHE 375 1.000 3.653 31.008 7.556 -99.200 -91.000 PHE 378 1.000 8.476 33.578 12.835 -99.200 -91.000 PHE 390 1.000 12.661 33.469 23.954 -99.200 -91.000 HIS 393 0.900 9.350 25.598 23.865 -99.200 -91.000 HIS 405 0.900 -4.285 24.931 33.811 -99.200 -91.000 PHE 406 1.000 -7.716 30.181 32.764 -99.200 -91.000 PHE 408 1.000 -9.317 31.391 27.103 -99.200 -91.000 HIS 411 0.900 -16.443 40.092 27.850 -99.200 -91.000 TYR 414 0.840 -11.756 42.987 19.424 -99.200 -91.000 PHE 429 1.000 -9.571 38.946 21.760 -99.200 -91.000