============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 8 1.000 6.614 85.965 36.472 -99.200 -91.000 TYR 13 0.840 8.704 72.235 35.994 -99.200 -91.000 PHE 16 1.000 16.681 70.542 34.342 -99.200 -91.000 HIS 32 0.900 34.710 60.759 44.521 -99.200 -91.000 TYR 47 0.840 16.992 59.345 43.995 -99.200 -91.000 HIS 54 0.900 28.487 60.320 36.664 -99.200 -91.000 TYR 72 0.840 10.601 69.727 68.484 -99.200 -91.000 TRP 79 1.040 3.497 67.552 69.845 -99.200 -91.000 TRP6 79 1.020 5.049 69.235 69.226 -99.200 -91.000 TYR 80 0.840 3.738 66.711 61.341 -99.200 -91.000 HIS 92 0.900 6.057 74.801 43.038 -99.200 -91.000 TYR 98 0.840 13.149 63.451 42.662 -99.200 -91.000 PHE 102 1.000 12.520 59.411 47.042 -99.200 -91.000 PHE 109 1.000 -0.831 74.954 54.507 -99.200 -91.000 TRP 117 1.040 -11.530 84.743 64.289 -99.200 -91.000 TRP6 117 1.020 -13.684 85.712 64.408 -99.200 -91.000 TYR 118 0.840 -8.840 89.386 56.525 -99.200 -91.000 PHE 119 1.000 -7.665 92.570 66.886 -99.200 -91.000 TYR 139 0.840 -6.435 98.373 55.062 -99.200 -91.000 TYR 154 0.840 0.196 91.882 43.356 -99.200 -91.000 TYR 172 0.840 11.703 96.578 27.576 -99.200 -91.000 TYR 177 0.840 7.584 96.545 34.843 -99.200 -91.000 TYR 180 0.840 9.696 100.427 38.139 -99.200 -91.000 TYR 185 0.840 3.908 97.688 38.793 -99.200 -91.000 TYR 210 0.840 4.208 97.100 49.987 -99.200 -91.000 TYR 211 0.840 13.432 95.147 51.893 -99.200 -91.000 PHE 214 1.000 5.719 94.361 40.648 -99.200 -91.000 HIS 220 0.900 3.863 85.448 47.575 -99.200 -91.000 PHE 224 1.000 1.784 81.816 48.302 -99.200 -91.000 TYR 226 0.840 -2.851 84.038 38.359 -99.200 -91.000 PHE 230 1.000 -0.716 76.694 47.559 -99.200 -91.000 TYR 245 0.840 20.462 59.518 55.128 -99.200 -91.000 HIS 253 0.900 30.928 60.206 54.038 -99.200 -91.000 PHE 254 1.000 23.617 62.746 57.693 -99.200 -91.000 TYR 272 0.840 35.243 65.302 55.242 -99.200 -91.000 TYR 286 0.840 33.354 66.888 36.535 -99.200 -91.000 PHE 301 1.000 34.848 77.807 47.002 -99.200 -91.000 HIS 311 0.900 29.083 92.936 44.385 -99.200 -91.000 HIS 317 0.900 17.606 91.361 51.711 -99.200 -91.000 TYR 318 0.840 19.916 83.884 51.657 -99.200 -91.000 PHE 325 1.000 6.270 75.718 64.279 -99.200 -91.000 PHE 332 1.000 -7.017 78.610 70.669 -99.200 -91.000 TRP 333 1.040 -7.756 75.442 65.633 -99.200 -91.000 TRP6 333 1.020 -6.062 74.980 67.228 -99.200 -91.000 HIS 339 0.900 -8.777 70.854 59.908 -99.200 -91.000 PHE 351 1.000 0.130 87.301 57.153 -99.200 -91.000 TYR 353 0.840 -0.187 80.353 57.464 -99.200 -91.000 TYR 354 0.840 -6.321 79.440 62.943 -99.200 -91.000 HIS 357 0.900 -1.033 68.584 60.515 -99.200 -91.000 PHE 359 1.000 -0.204 66.166 64.697 -99.200 -91.000 TYR 369 0.840 5.837 81.708 57.412 -99.200 -91.000 PHE 377 1.000 7.822 93.131 67.557 -99.200 -91.000 PHE 378 1.000 7.473 87.670 66.994 -99.200 -91.000 PHE 383 1.000 10.390 78.689 73.522 -99.200 -91.000 PHE 391 1.000