============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 5 1.000 1.442 5.959 44.011 -99.200 -91.000 PHE 17 1.000 -0.341 8.378 51.907 -99.200 -91.000 PHE 20 1.000 4.816 9.477 48.088 -99.200 -91.000 TYR 31 0.840 9.643 22.047 35.538 -99.200 -91.000 PHE 45 1.000 23.747 26.119 29.862 -99.200 -91.000 TRP 51 1.040 16.134 29.930 30.193 -99.200 -91.000 TRP6 51 1.020 17.406 28.264 29.109 -99.200 -91.000 TRP 58 1.040 21.000 14.392 42.706 -99.200 -91.000 TRP6 58 1.020 19.359 15.479 44.012 -99.200 -91.000 PHE 63 1.000 24.298 24.411 36.654 -99.200 -91.000 TYR 64 0.840 17.283 21.347 41.608 -99.200 -91.000 TYR 65 0.840 14.581 23.551 32.976 -99.200 -91.000 HIS 74 0.900 18.268 28.940 23.765 -99.200 -91.000 PHE 76 1.000 22.839 28.693 24.465 -99.200 -91.000 PHE 77 1.000 16.766 19.601 22.685 -99.200 -91.000 TYR 78 0.840 16.554 21.978 18.202 -99.200 -91.000 TYR 82 0.840 20.251 23.039 27.373 -99.200 -91.000 TYR 83 0.840 18.765 13.904 27.599 -99.200 -91.000 HIS 117 0.900 24.988 11.895 34.271 -99.200 -91.000 TRP 148 1.040 26.185 13.973 25.181 -99.200 -91.000 TRP6 148 1.020 24.885 15.533 26.391 -99.200 -91.000 PHE 166 1.000 27.914 -7.329 22.083 -99.200 -91.000 TYR 169 0.840 34.143 -6.633 25.059 -99.200 -91.000 PHE 170 1.000 29.659 -4.189 27.056 -99.200 -91.000 HIS 171 0.900 36.472 -2.345 31.473 -99.200 -91.000 PHE 185 1.000 1.720 7.560 39.212 -99.200 -91.000 HIS 194 0.900 0.302 3.950 29.356 -99.200 -91.000 TRP 195 1.040 0.859 2.334 39.402 -99.200 -91.000 TRP6 195 1.020 -0.846 1.694 40.903 -99.200 -91.000 TYR 226 0.840 16.635 -2.487 39.215 -99.200 -91.000 PHE 231 1.000 7.818 7.679 44.316 -99.200 -91.000 HIS 242 0.900 14.629 -13.259 42.105 -99.200 -91.000 PHE 243 1.000 21.853 -9.202 40.346 -99.200 -91.000 HIS 247 0.900 22.298 -13.300 39.418 -99.200 -91.000 PHE 250 1.000 26.742 -9.292 39.874 -99.200 -91.000 HIS 258 0.900 23.222 15.726 48.804 -99.200 -91.000 PHE 261 1.000 21.033 10.613 46.314 -99.200 -91.000 TRP 268 1.040 9.127 -1.670 52.312 -99.200 -91.000 TRP6 268 1.020 9.212 0.556 51.541 -99.200 -91.000 TRP 282 1.040 11.614 8.325 49.835 -99.200 -91.000 TRP6 282 1.020 9.692 7.085 49.244 -99.200 -91.000 HIS 284 0.900 8.487 12.077 51.287 -99.200 -91.000 HIS 291 0.900 15.297 8.048 38.731 -99.200 -91.000 PHE 292 1.000 15.812 0.767 44.775 -99.200 -91.000 PHE 296 1.000 23.035 -4.863 42.566 -99.200 -91.000 TRP 303 1.040 37.916 -9.503 32.442 -99.200 -91.000 TRP6 303 1.020 36.526 -7.617 32.186 -99.200 -91.000 PHE 322 1.000 35.587 9.690 5.577 -99.200 -91.000 PHE 325 1.000 33.881 16.122 5.156 -99.200 -91.000 HIS 343 0.900 23.450 5.766 5.065 -99.200 -91.000 TYR 345 0.840 27.060 4.236 10.581 -99.200 -91.000 TYR 365 0.840 25.241 8.968 9.090 -99.200 -91.000 PHE 374 1.000 31.428 11.700 3.876 -99.200 -91.000 PHE 384 1.000 33.704 18.683 12.681 -99.200 -91.000 TRP 390 1.040 36.454 23.242 16.953 -99.200 -91.000 TRP6 390 1.020 34.330 24.177 16.534 -99.200 -91.000 PHE 409 1.000 22.162 26.053 9.623 -99.200 -91.000 TRP 417 1.040 25.385 33.805 3.893 -99.200 -91.000 TRP6 417 1.020 26.263 33.872 6.084 -99.200 -91.000 HIS 422 0.900 31.433 31.059 2.739 -99.200 -91.000 PHE 436 1.000 29.797 26.016 22.947 -99.200 -91.000 PHE 440 1.000 29.739 19.064 8.232 -99.200 -91.000 HIS 458 0.900 19.759 5.100 7.047 -99.200 -91.000