============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 2 0.840 -21.689 2.366 27.315 -99.200 -91.000 TYR 7 0.840 -17.035 -0.260 23.077 -99.200 -91.000 HIS 19 0.900 -7.938 17.471 30.370 -99.200 -91.000 HIS 20 0.900 -12.429 14.121 23.811 -99.200 -91.000 PHE 21 1.000 -5.249 17.795 23.918 -99.200 -91.000 TYR 27 0.840 -16.988 13.774 5.382 -99.200 -91.000 TYR 45 0.840 -13.787 22.073 21.317 -99.200 -91.000 PHE 54 1.000 3.986 17.977 16.116 -99.200 -91.000 TYR 59 0.840 -3.965 14.774 28.293 -99.200 -91.000 TYR 72 0.840 -11.619 10.614 4.156 -99.200 -91.000 PHE 80 1.000 -2.517 10.115 8.166 -99.200 -91.000 TYR 87 0.840 5.840 3.655 14.819 -99.200 -91.000 HIS 105 0.900 -16.871 3.704 2.170 -99.200 -91.000 HIS 109 0.900 -23.068 8.290 -4.205 -99.200 -91.000 HIS 112 0.900 -17.890 17.170 1.845 -99.200 -91.000 HIS 113 0.900 -14.040 18.801 3.600 -99.200 -91.000 TYR 120 0.840 -14.678 8.476 -1.031 -99.200 -91.000 HIS 121 0.900 -8.939 1.791 -1.141 -99.200 -91.000 TYR 122 0.840 -7.701 9.384 0.159 -99.200 -91.000 TYR 138 0.840 -15.317 1.330 5.937 -99.200 -91.000 HIS 149 0.900 -6.073 -4.809 16.888 -99.200 -91.000 TYR 162 0.840 -6.731 6.226 10.408 -99.200 -91.000 PHE 184 1.000 -4.572 0.457 31.295 -99.200 -91.000 PHE 204 1.000 29.587 -8.959 28.774 -99.200 -91.000 PHE 231 1.000 21.635 -2.711 37.030 -99.200 -91.000 PHE 248 1.000 13.210 9.642 29.637 -99.200 -91.000 PHE 249 1.000 19.966 6.969 37.561 -99.200 -91.000 HIS 255 0.900 24.915 4.629 42.869 -99.200 -91.000 TYR 256 0.840 23.131 11.897 35.924 -99.200 -91.000 TRP 261 1.040 24.829 13.825 22.263 -99.200 -91.000 TRP6 261 1.020 23.436 15.720 22.472 -99.200 -91.000 TYR 266 0.840 26.594 17.174 32.168 -99.200 -91.000 PHE 286 1.000 23.151 2.663 21.426 -99.200 -91.000 TYR 289 0.840 20.071 14.891 14.726 -99.200 -91.000 TRP 294 1.040 26.002 7.392 11.441 -99.200 -91.000 TRP6 294 1.020 24.374 6.118 12.587 -99.200 -91.000 PHE 318 1.000 18.997 -14.729 27.393 -99.200 -91.000 HIS 322 0.900 7.056 -7.215 29.545 -99.200 -91.000 TYR 326 0.840 18.219 -7.452 32.389 -99.200 -91.000 PHE 343 1.000 38.870 5.759 34.254 -99.200 -91.000 PHE 344 1.000 32.618 11.188 36.830 -99.200 -91.000 TRP 391 1.040 16.794 19.324 21.033 -99.200 -91.000 TRP6 391 1.020 17.515 18.022 19.210 -99.200 -91.000 PHE 392 1.000 23.287 20.706 21.452 -99.200 -91.000 TYR 407 0.840 16.188 17.237 25.505 -99.200 -91.000 TRP 411 1.040 8.172 13.722 13.839 -99.200 -91.000 TRP6 411 1.020 8.177 11.984 12.244 -99.200 -91.000 HIS 413 0.900 7.058 19.430 12.614 -99.200 -91.000 TRP 416 1.040 7.057 18.030 20.190 -99.200 -91.000 TRP6 416 1.020 8.555 18.555 21.942 -99.200 -91.000 PHE 422 1.000 -3.588 23.679 24.433 -99.200 -91.000 TYR 424 0.840 4.373 17.975 30.639 -99.200 -91.000 PHE 442 1.000 5.882 31.815 19.425 -99.200 -91.000 PHE 462 1.000 12.201 31.565 30.507 -99.200 -91.000 TYR 467 0.840 16.572 39.152 11.450 -99.200 -91.000 TYR 469 0.840 23.899 32.265 14.726 -99.200 -91.000 HIS 476 0.900 24.794 23.778 3.629 -99.200 -91.000 TYR 480 0.840 19.677 27.454 2.680 -99.200 -91.000 TRP 486 1.040 6.468 36.865 12.963 -99.200 -91.000 TRP6 486 1.020 5.149 35.061 13.723 -99.200 -91.000 TYR 488 0.840 9.192 36.357 17.458 -99.200 -91.000 PHE 495 1.000 -1.792 34.321 19.498 -99.200 -91.000 TYR 501 0.840 -16.944 39.394 18.454 -99.200 -91.000 PHE 537 1.000 14.173 41.622 21.646 -99.200 -91.000 TRP 550 1.040 25.009 16.615 18.149 -99.200 -91.000 TRP6 550 1.020 23.273 17.702 16.977 -99.200 -91.000