============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TRP 10 1.040 20.354 83.419 46.884 -99.200 -91.000 TRP6 10 1.020 21.262 81.384 47.695 -99.200 -91.000 PHE 15 1.000 17.704 78.068 44.891 -99.200 -91.000 TRP 18 1.040 14.098 75.581 34.415 -99.200 -91.000 TRP6 18 1.020 13.346 74.149 32.669 -99.200 -91.000 TRP 21 1.040 9.637 78.342 30.545 -99.200 -91.000 TRP6 21 1.020 10.198 80.400 29.520 -99.200 -91.000 PHE 36 1.000 2.093 59.291 24.956 -99.200 -91.000 TRP 39 1.040 6.380 69.253 29.117 -99.200 -91.000 TRP6 39 1.020 4.124 68.816 28.549 -99.200 -91.000 TRP 40 1.040 13.369 63.285 33.218 -99.200 -91.000 TRP6 40 1.020 15.583 63.198 32.347 -99.200 -91.000 TRP 47 1.040 1.642 67.253 33.676 -99.200 -91.000 TRP6 47 1.020 1.206 67.936 35.892 -99.200 -91.000 PHE 60 1.000 6.616 67.508 40.437 -99.200 -91.000 TRP 61 1.040 12.218 63.237 45.495 -99.200 -91.000 TRP6 61 1.020 14.523 63.567 45.091 -99.200 -91.000 HIS 78 0.900 19.945 53.866 52.531 -99.200 -91.000 PHE 98 1.000 14.454 70.645 43.232 -99.200 -91.000 PHE 103 1.000 3.886 73.810 47.718 -99.200 -91.000 HIS 115 0.900 10.180 52.947 43.395 -99.200 -91.000 HIS 117 0.900 13.544 52.220 46.926 -99.200 -91.000 HIS 120 0.900 11.573 56.531 42.046 -99.200 -91.000 HIS 136 0.900 -10.850 66.830 40.154 -99.200 -91.000 PHE 139 1.000 -2.514 62.679 46.418 -99.200 -91.000 TRP 149 1.040 0.974 59.858 48.475 -99.200 -91.000 TRP6 149 1.020 0.549 58.345 46.704 -99.200 -91.000 TRP 152 1.040 4.311 61.848 54.279 -99.200 -91.000 TRP6 152 1.020 4.887 61.559 51.994 -99.200 -91.000 PHE 181 1.000 9.826 43.029 36.230 -99.200 -91.000 TYR 196 0.840 21.300 38.386 57.915 -99.200 -91.000 TYR 211 0.840 1.809 53.119 38.160 -99.200 -91.000 TYR 221 0.840 6.879 48.620 31.415 -99.200 -91.000 HIS 222 0.900 7.691 55.972 35.803 -99.200 -91.000 HIS 227 0.900 17.848 46.537 40.772 -99.200 -91.000 TYR 228 0.840 16.799 42.514 31.407 -99.200 -91.000 TYR 231 0.840 6.543 38.145 34.414 -99.200 -91.000 TYR 232 0.840 12.035 45.292 32.350 -99.200 -91.000 HIS 235 0.900 5.357 43.457 32.867 -99.200 -91.000 TYR 239 0.840 -0.568 44.245 28.957 -99.200 -91.000 TYR 248 0.840 22.607 54.671 31.455 -99.200 -91.000 PHE 279 1.000 12.153 57.204 33.890 -99.200 -91.000 HIS 280 0.900 16.308 57.045 39.422 -99.200 -91.000 HIS 281 0.900 19.566 59.855 31.762 -99.200 -91.000 TRP 284 1.040 20.398 59.862 43.394 -99.200 -91.000 TRP6 284 1.020 19.753 61.562 44.908 -99.200 -91.000 PHE 287 1.000 23.933 55.271 41.670 -99.200 -91.000 TRP 298 1.040 19.422 51.294 18.637 -99.200 -91.000 TRP6 298 1.020 19.556 52.958 16.946 -99.200 -91.000 TYR 307 0.840 18.819 45.645 19.843 -99.200 -91.000 PHE 309 1.000 15.477 48.592 21.043 -99.200 -91.000 PHE 312 1.000 13.668 62.044 23.137 -99.200 -91.000 PHE 313 1.000 20.463 58.494 23.841 -99.200 -91.000 TRP 314 1.040 12.744 64.349 27.337 -99.200 -91.000 TRP6 314 1.020 11.056 63.173 28.526 -99.200 -91.000 TYR 320 0.840 9.174 61.263 22.768 -99.200 -91.000 TYR 322 0.840 4.902 57.046 20.016 -99.200 -91.000 HIS 330 0.900 21.601 62.454 20.554 -99.200 -91.000 TYR 331 0.840 13.902 68.355 24.635 -99.200 -91.000 HIS 333 0.900 16.299 72.040 27.845 -99.200 -91.000 PHE 334 1.000 12.034 78.523 21.259 -99.200 -91.000 PHE 337 1.000 18.161 84.808 21.270 -99.200 -91.000 PHE 341 1.000 20.234 89.502 12.422 -99.200 -91.000 TYR 349 0.840 32.402 96.844 12.769 -99.200 -91.000 PHE 352 1.000 30.501 94.529 18.026 -99.200 -91.000