============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 4 1.000 4.218 7.160 42.985 -99.200 -91.000 TYR 5 0.840 11.197 3.172 47.188 -99.200 -91.000 TRP 14 1.040 15.236 12.228 44.536 -99.200 -91.000 TRP6 14 1.020 15.740 11.662 42.305 -99.200 -91.000 TYR 20 0.840 11.134 3.388 37.896 -99.200 -91.000 TYR 31 0.840 25.359 13.877 32.820 -99.200 -91.000 PHE 38 1.000 17.148 -4.297 37.872 -99.200 -91.000 PHE 55 1.000 4.776 22.358 36.963 -99.200 -91.000 HIS 60 0.900 12.918 28.510 35.964 -99.200 -91.000 TYR 65 0.840 3.413 21.542 27.008 -99.200 -91.000 HIS 73 0.900 7.400 13.729 17.998 -99.200 -91.000 HIS 76 0.900 16.820 7.191 15.354 -99.200 -91.000 PHE 86 1.000 8.320 8.464 38.943 -99.200 -91.000 PHE 95 1.000 2.186 17.904 37.673 -99.200 -91.000 TYR 99 0.840 10.142 12.231 41.238 -99.200 -91.000 HIS 103 0.900 16.972 2.467 27.260 -99.200 -91.000 HIS 122 0.900 36.457 1.584 17.120 -99.200 -91.000 PHE 125 1.000 28.672 1.572 15.388 -99.200 -91.000 TYR 128 0.840 24.825 4.741 9.926 -99.200 -91.000 TYR 136 0.840 13.058 10.073 15.370 -99.200 -91.000 HIS 138 0.900 18.797 18.169 11.738 -99.200 -91.000 HIS 144 0.900 21.371 18.744 20.799 -99.200 -91.000 PHE 165 1.000 17.103 16.105 21.536 -99.200 -91.000 HIS 166 0.900 24.601 25.831 27.460 -99.200 -91.000 TYR 174 0.840 40.978 26.910 25.671 -99.200 -91.000 TRP 179 1.040 36.302 25.800 22.510 -99.200 -91.000 TRP6 179 1.020 37.425 24.348 23.992 -99.200 -91.000 TYR 180 0.840 32.802 20.582 20.446 -99.200 -91.000 TRP 189 1.040 27.460 36.184 11.697 -99.200 -91.000 TRP6 189 1.020 28.802 34.707 10.434 -99.200 -91.000 HIS 191 0.900 15.006 34.906 12.215 -99.200 -91.000 TYR 192 0.840 19.286 29.163 15.300 -99.200 -91.000 TRP 199 1.040 30.342 24.826 12.595 -99.200 -91.000 TRP6 199 1.020 31.429 25.711 10.698 -99.200 -91.000 PHE 215 1.000 36.609 25.388 13.409 -99.200 -91.000 HIS 220 0.900 31.130 34.589 22.261 -99.200 -91.000 TYR 250 0.840 34.660 41.602 13.644 -99.200 -91.000 PHE 262 1.000 38.181 21.645 5.239 -99.200 -91.000 PHE 266 1.000 40.472 18.061 9.487 -99.200 -91.000 HIS 297 0.900 30.897 11.438 1.689 -99.200 -91.000 TYR 299 0.840 34.178 8.523 7.031 -99.200 -91.000 PHE 300 1.000 28.974 8.504 7.510 -99.200 -91.000 TYR 303 0.840 29.460 1.123 10.277 -99.200 -91.000 HIS 304 0.900 22.717 5.046 3.249 -99.200 -91.000 TYR 315 0.840 7.861 18.319 19.018 -99.200 -91.000 PHE 319 1.000 5.833 23.700 23.185 -99.200 -91.000 TRP 329 1.040 3.243 27.894 29.984 -99.200 -91.000 TRP6 329 1.020 3.187 27.076 27.770 -99.200 -91.000 TYR 334 0.840 -2.346 15.833 36.641 -99.200 -91.000 PHE 340 1.000 5.569 7.512 29.007 -99.200 -91.000