============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 5 0.840 29.871 43.230 0.355 -99.200 -91.000 HIS 15 0.900 27.098 38.626 23.226 -99.200 -91.000 PHE 19 1.000 27.782 36.834 13.747 -99.200 -91.000 TYR 21 0.840 26.609 35.998 7.498 -99.200 -91.000 TRP 23 1.040 25.469 36.576 -2.233 -99.200 -91.000 TRP6 23 1.020 24.620 37.691 -0.319 -99.200 -91.000 HIS 37 0.900 33.684 42.100 4.086 -99.200 -91.000 TYR 50 0.840 19.822 48.241 26.667 -99.200 -91.000 HIS 77 0.900 26.869 51.829 2.838 -99.200 -91.000 TYR 83 0.840 17.217 39.573 6.290 -99.200 -91.000 TYR 115 0.840 22.681 53.398 11.132 -99.200 -91.000 PHE 117 1.000 24.073 49.007 6.050 -99.200 -91.000 PHE 119 1.000 14.859 47.052 9.978 -99.200 -91.000 PHE 133 1.000 15.979 29.737 9.740 -99.200 -91.000 TRP 135 1.040 20.894 19.994 10.781 -99.200 -91.000 TRP6 135 1.020 20.043 19.907 8.565 -99.200 -91.000 TYR 140 0.840 25.541 27.987 2.327 -99.200 -91.000 PHE 145 1.000 22.386 21.277 3.570 -99.200 -91.000 TYR 148 0.840 30.030 15.512 -1.400 -99.200 -91.000 TRP 150 1.040 31.459 8.868 -11.250 -99.200 -91.000 TRP6 150 1.020 32.957 8.769 -9.388 -99.200 -91.000 TRP 154 1.040 24.221 9.600 -8.943 -99.200 -91.000 TRP6 154 1.020 25.234 11.722 -9.067 -99.200 -91.000 PHE 176 1.000 18.937 13.946 16.512 -99.200 -91.000 HIS 190 0.900 9.202 16.004 7.212 -99.200 -91.000 TYR 194 0.840 21.732 23.471 -2.000 -99.200 -91.000 HIS 197 0.900 11.865 14.464 3.115 -99.200 -91.000 TYR 198 0.840 19.173 17.077 3.304 -99.200 -91.000 TYR 201 0.840 14.271 15.904 18.344 -99.200 -91.000 HIS 203 0.900 12.081 20.605 22.815 -99.200 -91.000 PHE 205 1.000 15.009 20.111 26.350 -99.200 -91.000 TYR 208 0.840 16.457 22.886 31.170 -99.200 -91.000 HIS 225 0.900 23.552 22.174 49.246 -99.200 -91.000 PHE 227 1.000 27.222 24.210 51.261 -99.200 -91.000 HIS 228 0.900 26.543 27.688 43.411 -99.200 -91.000 TRP 231 1.040 29.368 30.332 42.460 -99.200 -91.000 TRP6 231 1.020 28.358 32.056 43.719 -99.200 -91.000 TYR 235 0.840 33.033 34.256 43.493 -99.200 -91.000 TYR 245 0.840 14.850 33.328 44.536 -99.200 -91.000 PHE 276 1.000 19.956 17.938 33.006 -99.200 -91.000 PHE 283 1.000 5.966 12.749 23.237 -99.200 -91.000 PHE 288 1.000 16.431 17.914 29.431 -99.200 -91.000 PHE 292 1.000 10.012 11.723 19.358 -99.200 -91.000 PHE 300 1.000 24.290 15.042 17.173 -99.200 -91.000 PHE 303 1.000 26.152 25.812 16.920 -99.200 -91.000 PHE 306 1.000 26.378 22.429 24.155 -99.200 -91.000 TYR 307 0.840 35.622 26.752 20.696 -99.200 -91.000 TYR 308 0.840 32.961 31.067 22.935 -99.200 -91.000 PHE 312 1.000 38.479 27.370 32.624 -99.200 -91.000 TRP 339 1.040 38.411 33.505 44.017 -99.200 -91.000 TRP6 339 1.020 37.714 33.492 41.740 -99.200 -91.000 TYR 356 0.840 35.185 29.245 32.224 -99.200 -91.000 PHE 362 1.000 22.948 22.784 31.249 -99.200 -91.000 HIS 364 0.900 29.302 14.044 32.524 -99.200 -91.000 TYR 371 0.840 20.557 17.444 24.382 -99.200 -91.000 HIS 372 0.900 18.519 10.004 27.499 -99.200 -91.000 PHE 373 1.000 25.149 13.233 21.895 -99.200 -91.000 PHE 378 1.000 31.538 13.510 24.234 -99.200 -91.000 PHE 383 1.000 32.334 19.523 22.832 -99.200 -91.000 TRP 394 1.040 20.455 32.456 15.905 -99.200 -91.000 TRP6 394 1.020 19.687 34.454 14.853 -99.200 -91.000 TYR 398 0.840 16.238 35.318 10.662 -99.200 -91.000 HIS 418 0.900 21.812 15.255 -8.308 -99.200 -91.000 PHE 419 1.000 13.470 13.503 -11.263 -99.200 -91.000