============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 1 1.000 20.047 40.645 -0.939 -99.200 -91.000 TRP 17 1.040 30.016 53.802 10.786 -99.200 -91.000 TRP6 17 1.020 29.931 51.424 10.717 -99.200 -91.000 PHE 21 1.000 34.535 55.934 14.256 -99.200 -91.000 HIS 27 0.900 39.471 57.444 15.709 -99.200 -91.000 TYR 37 0.840 56.280 54.720 20.673 -99.200 -91.000 PHE 57 1.000 53.006 46.017 50.289 -99.200 -91.000 TRP 66 1.040 53.348 23.761 39.064 -99.200 -91.000 TRP6 66 1.020 52.839 21.711 40.170 -99.200 -91.000 PHE 68 1.000 58.798 31.435 44.751 -99.200 -91.000 PHE 87 1.000 66.779 23.842 52.486 -99.200 -91.000 TYR 93 0.840 62.508 14.273 45.083 -99.200 -91.000 PHE 95 1.000 60.004 20.058 34.939 -99.200 -91.000 PHE 96 1.000 62.698 12.005 36.583 -99.200 -91.000 TYR 97 0.840 60.304 11.087 41.560 -99.200 -91.000 TYR 105 0.840 45.420 11.426 35.828 -99.200 -91.000 PHE 106 1.000 48.007 10.645 26.614 -99.200 -91.000 TYR 125 0.840 41.620 19.658 27.813 -99.200 -91.000 TYR 137 0.840 49.248 23.482 48.401 -99.200 -91.000 PHE 140 1.000 53.789 21.002 47.183 -99.200 -91.000 TYR 147 0.840 57.254 10.224 43.371 -99.200 -91.000 TYR 155 0.840 66.939 15.587 40.608 -99.200 -91.000 TYR 160 0.840 68.116 22.858 26.470 -99.200 -91.000 TRP 168 1.040 62.008 15.543 28.616 -99.200 -91.000 TRP6 168 1.020 61.991 16.066 30.930 -99.200 -91.000 PHE 179 1.000 54.291 4.851 23.857 -99.200 -91.000 PHE 209 1.000 63.057 5.851 34.592 -99.200 -91.000 PHE 215 1.000 65.352 14.524 26.298 -99.200 -91.000 PHE 227 1.000 67.929 13.609 52.358 -99.200 -91.000 TRP 229 1.040 71.851 19.078 52.692 -99.200 -91.000 TRP6 229 1.020 70.446 20.342 54.141 -99.200 -91.000 TYR 231 0.840 72.819 21.408 57.817 -99.200 -91.000 HIS 239 0.900 75.336 21.794 62.318 -99.200 -91.000 PHE 248 1.000 64.982 18.048 54.269 -99.200 -91.000 TYR 252 0.840 65.494 17.361 59.620 -99.200 -91.000 HIS 269 0.900 30.196 26.975 38.794 -99.200 -91.000 TYR 271 0.840 30.222 33.802 45.844 -99.200 -91.000 TYR 291 0.840 39.757 25.066 42.540 -99.200 -91.000 PHE 314 1.000 49.583 27.626 45.074 -99.200 -91.000 PHE 315 1.000 48.431 35.681 44.142 -99.200 -91.000 HIS 318 0.900 43.663 36.003 32.364 -99.200 -91.000 PHE 322 1.000 43.388 44.973 32.899 -99.200 -91.000 TRP 335 1.040 48.940 49.470 30.858 -99.200 -91.000 TRP6 335 1.020 48.852 47.896 32.660 -99.200 -91.000 TYR 337 0.840 44.339 49.691 26.985 -99.200 -91.000 TYR 342 0.840 39.737 47.871 24.805 -99.200 -91.000 TYR 354 0.840 29.764 34.758 26.815 -99.200 -91.000 HIS 355 0.900 38.748 30.563 25.294 -99.200 -91.000 HIS 369 0.900 49.155 49.947 54.546 -99.200 -91.000 TYR 380 0.840 45.620 41.568 49.030 -99.200 -91.000 TRP 386 1.040 57.850 35.045 36.466 -99.200 -91.000 TRP6 386 1.020 56.089 36.604 36.132 -99.200 -91.000 TYR 396 0.840 55.575 41.416 39.509 -99.200 -91.000 TYR 402 0.840 45.672 41.720 38.991 -99.200 -91.000 PHE 403 1.000 42.601 38.356 46.698 -99.200 -91.000 TYR 406 0.840 41.055 40.868 35.272 -99.200 -91.000 PHE 408 1.000 40.142 33.941 38.225 -99.200 -91.000 PHE 425 1.000 37.496 22.493 52.106 -99.200 -91.000 TRP 438 1.040 36.163 21.500 28.650 -99.200 -91.000 TRP6 438 1.020 35.610 19.300 27.915 -99.200 -91.000