============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 3 1.000 54.113 -5.574 43.346 -99.200 -91.000 PHE 10 1.000 47.192 -7.097 42.840 -99.200 -91.000 PHE 16 1.000 52.266 -14.789 28.015 -99.200 -91.000 TYR 28 0.840 48.325 14.898 10.017 -99.200 -91.000 HIS 45 0.900 43.983 27.625 4.972 -99.200 -91.000 TYR 55 0.840 58.006 23.001 -7.077 -99.200 -91.000 TYR 69 0.840 73.942 8.335 -8.676 -99.200 -91.000 PHE 79 1.000 79.519 8.152 1.296 -99.200 -91.000 TYR 80 0.840 75.594 13.549 -3.584 -99.200 -91.000 TYR 84 0.840 67.904 11.492 -6.642 -99.200 -91.000 HIS 90 0.900 65.370 14.931 5.617 -99.200 -91.000 PHE 104 1.000 72.892 17.285 18.012 -99.200 -91.000 TYR 107 0.840 75.973 8.870 5.839 -99.200 -91.000 TYR 115 0.840 62.671 26.426 5.073 -99.200 -91.000 TYR 118 0.840 76.115 24.805 4.141 -99.200 -91.000 PHE 123 1.000 74.026 22.045 0.613 -99.200 -91.000 TYR 128 0.840 84.258 18.496 -6.403 -99.200 -91.000 HIS 143 0.900 80.399 11.979 6.165 -99.200 -91.000 TYR 144 0.840 76.591 18.240 2.600 -99.200 -91.000 HIS 150 0.900 71.812 28.332 15.203 -99.200 -91.000 PHE 151 1.000 72.662 19.818 9.043 -99.200 -91.000 TYR 170 0.840 69.277 18.247 31.875 -99.200 -91.000 TYR 184 0.840 65.655 16.020 10.588 -99.200 -91.000 PHE 185 1.000 65.791 8.396 14.942 -99.200 -91.000 HIS 196 0.900 66.662 0.793 25.375 -99.200 -91.000 PHE 199 1.000 63.971 6.632 20.112 -99.200 -91.000 PHE 201 1.000 70.756 8.501 29.336 -99.200 -91.000 PHE 211 1.000 64.354 11.323 20.591 -99.200 -91.000 PHE 212 1.000 60.893 14.005 10.431 -99.200 -91.000 TYR 218 0.840 63.970 -2.410 0.893 -99.200 -91.000 TYR 228 0.840 60.507 -2.116 11.798 -99.200 -91.000 TYR 240 0.840 62.244 3.694 24.421 -99.200 -91.000 PHE 253 1.000 51.069 22.237 2.195 -99.200 -91.000 TYR 256 0.840 54.484 24.165 8.675 -99.200 -91.000 PHE 273 1.000 55.383 16.174 21.726 -99.200 -91.000 TYR 280 0.840 56.617 5.344 -1.680 -99.200 -91.000 HIS 284 0.900 60.086 13.161 -5.445 -99.200 -91.000 HIS 291 0.900 50.111 17.014 -9.711 -99.200 -91.000 TYR 292 0.840 48.476 23.802 -1.793 -99.200 -91.000 TRP 298 1.040 49.376 30.361 -4.774 -99.200 -91.000 TRP6 298 1.020 49.666 29.529 -2.563 -99.200 -91.000 TRP 299 1.040 55.769 26.015 -10.532 -99.200 -91.000 TRP6 299 1.020 57.394 27.612 -9.920 -99.200 -91.000 TRP 307 1.040 63.057 26.218 -9.448 -99.200 -91.000 TRP6 307 1.020 64.592 27.637 -8.388 -99.200 -91.000 PHE 319 1.000 80.478 19.468 -10.796 -99.200 -91.000 PHE 334 1.000 100.547 16.855 10.780 -99.200 -91.000 TYR 338 0.840 94.558 16.054 21.983 -99.200 -91.000 HIS 355 0.900 108.639 11.950 3.340 -99.200 -91.000 TYR 359 0.840 112.466 11.223 0.471 -99.200 -91.000 HIS 362 0.900 109.156 10.536 -5.656 -99.200 -91.000 TYR 363 0.840 104.653 12.541 -0.697 -99.200 -91.000 HIS 367 0.900 96.247 17.785 -8.140 -99.200 -91.000 PHE 368 1.000 96.308 18.239 -1.382 -99.200 -91.000