============================================================================= 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. HIS 23 0.900 33.096 61.310 47.691 -99.200 -91.000 PHE 24 1.000 33.212 52.513 50.996 -99.200 -91.000 TRP 26 1.040 24.692 56.019 46.233 -99.200 -91.000 TRP6 26 1.020 22.828 57.400 45.727 -99.200 -91.000 PHE 32 1.000 29.603 54.029 55.104 -99.200 -91.000 TYR 33 0.840 20.778 50.085 59.217 -99.200 -91.000 HIS 36 0.900 22.195 56.966 69.973 -99.200 -91.000 PHE 60 1.000 26.859 62.065 66.277 -99.200 -91.000 HIS 63 0.900 32.917 65.392 76.049 -99.200 -91.000 TRP 66 1.040 35.362 57.471 63.674 -99.200 -91.000 TRP6 66 1.020 33.656 57.033 65.262 -99.200 -91.000 HIS 68 0.900 37.664 55.453 59.762 -99.200 -91.000 HIS 75 0.900 46.356 49.657 53.219 -99.200 -91.000 PHE 76 1.000 48.345 44.932 46.768 -99.200 -91.000 TYR 79 0.840 57.080 39.219 48.608 -99.200 -91.000 TYR 91 0.840 58.063 29.482 45.721 -99.200 -91.000 HIS 121 0.900 40.133 27.312 40.184 -99.200 -91.000 TYR 124 0.840 48.894 25.151 40.914 -99.200 -91.000 TYR 128 0.840 57.440 35.321 48.987 -99.200 -91.000 TRP 134 1.040 46.306 41.920 37.324 -99.200 -91.000 TRP6 134 1.020 47.190 44.073 37.765 -99.200 -91.000 TRP 140 1.040 52.904 29.906 36.803 -99.200 -91.000 TRP6 140 1.020 51.445 28.830 38.313 -99.200 -91.000 TYR 146 0.840 54.778 39.269 38.665 -99.200 -91.000 TRP 162 1.040 35.994 51.291 62.620 -99.200 -91.000 TRP6 162 1.020 37.255 50.273 60.895 -99.200 -91.000 TYR 163 0.840 32.485 47.459 71.642 -99.200 -91.000 TRP 186 1.040 40.451 48.081 53.484 -99.200 -91.000 TRP6 186 1.020 38.430 49.292 53.191 -99.200 -91.000 TYR 200 0.840 46.055 62.172 57.281 -99.200 -91.000 TYR 208 0.840 59.316 48.391 59.155 -99.200 -91.000 TRP 239 1.040 55.627 42.196 53.498 -99.200 -91.000 TRP6 239 1.020 53.335 41.934 54.024 -99.200 -91.000 PHE 264 1.000 43.331 73.480 56.495 -99.200 -91.000 TRP 273 1.040 53.644 66.584 49.925 -99.200 -91.000 TRP6 273 1.020 53.472 67.179 47.633 -99.200 -91.000 PHE 284 1.000 55.486 59.950 57.116 -99.200 -91.000 TYR 300 0.840 35.486 72.923 46.205 -99.200 -91.000 HIS 324 0.900 33.166 75.351 40.983 -99.200 -91.000 PHE 326 1.000 39.389 73.602 42.063 -99.200 -91.000 TRP 358 1.040 28.203 73.543 33.281 -99.200 -91.000 TRP6 358 1.020 30.450 72.830 33.435 -99.200 -91.000 PHE 370 1.000 28.991 67.581 35.261 -99.200 -91.000 TYR 372 0.840 27.761 69.556 24.095 -99.200 -91.000 PHE 373 1.000 34.999 70.497 32.327 -99.200 -91.000 PHE 376 1.000 38.369 69.717 26.270 -99.200 -91.000 PHE 380 1.000 43.236 69.341 28.714 -99.200 -91.000 TRP 387 1.040 47.698 69.723 32.518 -99.200 -91.000 TRP6 387 1.020 45.577 70.609 33.123 -99.200 -91.000 PHE 391 1.000 52.655 68.616 40.930 -99.200 -91.000 TRP 436 1.040 24.405 66.151 36.533 -99.200 -91.000 TRP6 436 1.020 25.375 64.572 35.053 -99.200 -91.000 HIS 457 0.900 38.835 59.835 38.740 -99.200 -91.000 PHE 458 1.000 34.544 64.315 34.684 -99.200 -91.000 TYR 461 0.840 35.110 68.353 49.334 -99.200 -91.000 HIS 472 0.900 16.158 58.258 32.509 -99.200 -91.000 TYR 481 0.840 26.613 58.896 58.439 -99.200 -91.000 PHE 487 1.000 32.013 67.663 68.931 -99.200 -91.000 PHE 500 1.000 23.431 54.553 50.494 -99.200 -91.000 HIS 510 0.900 11.704 54.404 57.501 -99.200 -91.000 TYR 511 0.840 13.257 51.289 47.278 -99.200 -91.000 PHE 518 1.000 22.654 63.231 47.803 -99.200 -91.000 TRP 523 1.040 23.060 67.854 53.524 -99.200 -91.000 TRP6 523 1.020 25.334 68.236 54.067 -99.200 -91.000 PHE 528 1.000 25.073 60.953 70.902 -99.200 -91.000