============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 15 1.000 48.645 -12.727 -3.847 -99.200 -91.000 PHE 31 1.000 61.414 -8.554 -3.495 -99.200 -91.000 PHE 36 1.000 58.870 -0.319 -1.466 -99.200 -91.000 TYR 46 0.840 42.651 -4.786 -9.136 -99.200 -91.000 HIS 52 0.900 38.434 7.993 -2.319 -99.200 -91.000 PHE 59 1.000 34.933 11.049 20.401 -99.200 -91.000 TYR 69 0.840 49.521 -1.020 21.475 -99.200 -91.000 TYR 82 0.840 41.403 15.697 24.066 -99.200 -91.000 PHE 99 1.000 38.593 24.724 6.002 -99.200 -91.000 TYR 113 0.840 30.146 12.219 29.073 -99.200 -91.000 TRP 139 1.040 33.307 0.880 22.905 -99.200 -91.000 TRP6 139 1.020 33.242 1.420 25.188 -99.200 -91.000 TYR 143 0.840 27.658 0.212 24.637 -99.200 -91.000 TYR 144 0.840 31.416 -2.613 17.971 -99.200 -91.000 TRP 147 1.040 27.597 3.869 18.736 -99.200 -91.000 TRP6 147 1.020 29.572 2.910 19.578 -99.200 -91.000 TYR 155 0.840 34.025 0.730 15.403 -99.200 -91.000 HIS 159 0.900 45.294 -7.583 12.177 -99.200 -91.000 HIS 167 0.900 45.398 -8.522 20.022 -99.200 -91.000 PHE 176 1.000 43.534 -12.707 16.371 -99.200 -91.000 TYR 190 0.840 29.386 -0.330 12.025 -99.200 -91.000 PHE 214 1.000 42.884 -11.061 11.172 -99.200 -91.000 HIS 218 0.900 38.970 -12.994 9.122 -99.200 -91.000 PHE 220 1.000 39.645 -7.554 8.318 -99.200 -91.000 PHE 228 1.000 56.480 0.205 19.702 -99.200 -91.000 HIS 231 0.900 53.713 8.415 25.004 -99.200 -91.000 PHE 244 1.000 58.868 4.999 5.306 -99.200 -91.000 TRP 292 1.040 38.393 19.493 10.908 -99.200 -91.000 TRP6 292 1.020 39.526 20.956 9.437 -99.200 -91.000 TYR 297 0.840 39.739 20.259 23.351 -99.200 -91.000 TYR 301 0.840 43.775 10.642 20.008 -99.200 -91.000 TYR 304 0.840 51.882 8.045 16.398 -99.200 -91.000 PHE 311 1.000 54.785 22.089 18.179 -99.200 -91.000 TRP 335 1.040 29.518 10.141 1.005 -99.200 -91.000 TRP6 335 1.020 27.762 9.058 2.132 -99.200 -91.000 PHE 342 1.000 31.611 -8.513 -6.690 -99.200 -91.000