============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 4 0.840 1.141 -10.438 18.316 -99.200 -91.000 TRP 13 1.040 10.766 1.617 19.914 -99.200 -91.000 TRP6 13 1.020 11.415 3.539 18.708 -99.200 -91.000 TYR 19 0.840 9.253 12.887 28.584 -99.200 -91.000 TRP 22 1.040 13.124 14.115 23.655 -99.200 -91.000 TRP6 22 1.020 10.983 15.053 23.941 -99.200 -91.000 TRP 33 1.040 24.809 25.905 22.750 -99.200 -91.000 TRP6 33 1.020 25.130 27.503 21.037 -99.200 -91.000 HIS 38 0.900 27.687 31.311 22.713 -99.200 -91.000 HIS 67 0.900 6.337 22.469 22.069 -99.200 -91.000 PHE 72 1.000 13.437 16.839 28.495 -99.200 -91.000 TRP 86 1.040 23.843 28.281 31.722 -99.200 -91.000 TRP6 86 1.020 24.077 30.192 30.345 -99.200 -91.000 HIS 88 0.900 15.186 23.459 23.831 -99.200 -91.000 TYR 89 0.840 22.990 29.728 25.043 -99.200 -91.000 PHE 103 1.000 21.254 7.457 22.049 -99.200 -91.000 PHE 119 1.000 15.957 -16.300 10.159 -99.200 -91.000 TYR 130 0.840 17.934 -31.450 8.817 -99.200 -91.000 TYR 132 0.840 26.220 -33.988 1.484 -99.200 -91.000 HIS 140 0.900 4.393 -23.616 -12.225 -99.200 -91.000 HIS 143 0.900 6.155 -34.649 -5.741 -99.200 -91.000 PHE 149 1.000 14.486 -28.250 5.546 -99.200 -91.000 TRP 156 1.040 14.481 -20.416 3.226 -99.200 -91.000 TRP6 156 1.020 13.246 -21.282 5.035 -99.200 -91.000 TYR 157 0.840 24.468 -18.228 5.514 -99.200 -91.000 PHE 167 1.000 19.045 -3.228 10.425 -99.200 -91.000 PHE 186 1.000 24.281 23.825 10.310 -99.200 -91.000 TYR 196 0.840 30.508 17.905 22.766 -99.200 -91.000 HIS 200 0.900 31.059 13.915 22.590 -99.200 -91.000 HIS 218 0.900 13.132 9.693 9.255 -99.200 -91.000 TYR 220 0.840 16.391 2.419 0.337 -99.200 -91.000 TYR 221 0.840 14.826 2.032 10.346 -99.200 -91.000 PHE 235 1.000 13.412 -16.940 4.528 -99.200 -91.000 PHE 254 1.000 8.325 -23.399 18.974 -99.200 -91.000 HIS 266 0.900 -6.356 -35.524 13.268 -99.200 -91.000 TYR 286 0.840 2.664 0.898 10.847 -99.200 -91.000 TYR 291 0.840 8.529 4.422 0.085 -99.200 -91.000 TRP 297 1.040 2.689 20.885 2.500 -99.200 -91.000 TRP6 297 1.020 0.734 22.181 2.827 -99.200 -91.000 HIS 298 0.900 6.823 25.946 1.643 -99.200 -91.000 HIS 304 0.900 8.034 14.385 11.020 -99.200 -91.000 TYR 321 0.840 6.285 -12.007 18.435 -99.200 -91.000 PHE 326 1.000 10.388 -18.425 10.041 -99.200 -91.000 PHE 336 1.000 8.243 -35.390 11.001 -99.200 -91.000 PHE 348 1.000 2.393 -43.767 -8.769 -99.200 -91.000 PHE 352 1.000 14.402 -40.527 -10.140 -99.200 -91.000 TYR 371 0.840 9.710 -37.923 -26.630 -99.200 -91.000 TRP 382 1.040 -0.616 -39.119 -13.401 -99.200 -91.000 TRP6 382 1.020 -2.752 -38.854 -14.368 -99.200 -91.000 PHE 388 1.000 9.487 -44.179 -16.553 -99.200 -91.000 PHE 408 1.000 13.789 -45.544 -13.046 -99.200 -91.000 HIS 412 0.900 22.265 -36.564 -12.001 -99.200 -91.000 HIS 413 0.900 18.155 -34.804 -9.781 -99.200 -91.000 PHE 421 1.000 24.935 -26.573 1.932 -99.200 -91.000