============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 3 0.840 32.473 -2.309 46.531 -99.200 -91.000 TYR 13 0.840 22.599 -5.244 20.332 -99.200 -91.000 TRP 38 1.040 10.080 -2.432 27.852 -99.200 -91.000 TRP6 38 1.020 8.018 -1.346 27.576 -99.200 -91.000 PHE 48 1.000 8.066 -5.280 23.802 -99.200 -91.000 TRP 60 1.040 12.539 8.165 27.748 -99.200 -91.000 TRP6 60 1.020 12.622 6.495 29.414 -99.200 -91.000 PHE 61 1.000 8.986 9.359 30.913 -99.200 -91.000 PHE 72 1.000 2.119 12.630 9.117 -99.200 -91.000 TRP 74 1.040 -0.270 5.028 3.026 -99.200 -91.000 TRP6 74 1.020 1.956 5.539 2.421 -99.200 -91.000 TYR 85 0.840 4.363 3.598 30.439 -99.200 -91.000 TYR 94 0.840 20.978 15.093 20.465 -99.200 -91.000 TYR 100 0.840 13.448 8.354 15.364 -99.200 -91.000 TYR 123 0.840 33.976 1.538 5.950 -99.200 -91.000 PHE 124 1.000 37.007 -4.023 12.657 -99.200 -91.000 TYR 137 0.840 36.043 -9.218 9.838 -99.200 -91.000 TYR 140 0.840 37.865 -11.305 19.975 -99.200 -91.000 PHE 141 1.000 32.572 -8.724 13.308 -99.200 -91.000 HIS 152 0.900 22.329 -17.229 8.250 -99.200 -91.000 TRP 157 1.040 7.913 -18.970 4.400 -99.200 -91.000 TRP6 157 1.020 8.445 -16.928 5.427 -99.200 -91.000 PHE 158 1.000 13.073 -13.299 -0.016 -99.200 -91.000 TRP 163 1.040 2.973 -12.961 5.421 -99.200 -91.000 TRP6 163 1.020 1.854 -11.193 6.502 -99.200 -91.000 TYR 164 0.840 10.298 -11.399 4.235 -99.200 -91.000 PHE 166 1.000 9.326 -6.179 2.258 -99.200 -91.000 PHE 183 1.000 17.930 -14.493 0.483 -99.200 -91.000 TYR 188 0.840 10.538 -12.315 14.197 -99.200 -91.000 PHE 190 1.000 14.737 -14.567 9.028 -99.200 -91.000 TYR 192 0.840 6.913 -17.338 16.719 -99.200 -91.000 TYR 212 0.840 5.713 2.145 18.000 -99.200 -91.000 HIS 216 0.900 4.039 -13.766 20.655 -99.200 -91.000 TYR 225 0.840 26.048 -11.584 24.085 -99.200 -91.000 HIS 241 0.900 17.208 2.042 40.328 -99.200 -91.000 TYR 254 0.840 36.101 5.243 38.222 -99.200 -91.000 TYR 277 0.840 37.642 -4.191 38.533 -99.200 -91.000 PHE 279 1.000 33.537 -3.226 32.743 -99.200 -91.000 TRP 311 1.040 26.786 10.783 16.977 -99.200 -91.000 TRP6 311 1.020 25.301 11.574 15.318 -99.200 -91.000 HIS 324 0.900 7.296 1.073 -13.868 -99.200 -91.000 TRP 326 1.040 4.568 -2.838 -14.778 -99.200 -91.000 TRP6 326 1.020 3.940 -0.763 -15.757 -99.200 -91.000 HIS 332 0.900 -1.755 -9.517 4.468 -99.200 -91.000 TRP 344 1.040 30.869 -0.066 2.002 -99.200 -91.000 TRP6 344 1.020 29.913 1.726 3.140 -99.200 -91.000 TRP 352 1.040 24.758 -3.664 3.081 -99.200 -91.000 TRP6 352 1.020 22.655 -4.018 4.120 -99.200 -91.000 TRP 365 1.040 1.083 -0.256 -7.102 -99.200 -91.000 TRP6 365 1.020 -1.118 -0.065 -6.308 -99.200 -91.000 TYR 369 0.840 14.579 1.099 -2.009 -99.200 -91.000 PHE 381 1.000 26.654 13.392 21.121 -99.200 -91.000 TYR 383 0.840 27.520 19.719 30.973 -99.200 -91.000 TRP 394 1.040 24.363 16.042 11.673 -99.200 -91.000 TRP6 394 1.020 26.199 14.826 10.815 -99.200 -91.000 PHE 410 1.000 18.040 3.510 -3.245 -99.200 -91.000 TYR 421 0.840 14.689 9.335 -6.002 -99.200 -91.000 TYR 423 0.840 10.464 13.972 -5.547 -99.200 -91.000 PHE 426 1.000 11.054 10.065 3.935 -99.200 -91.000 PHE 433 1.000 17.329 10.879 -2.006 -99.200 -91.000 PHE 437 1.000 16.686 8.266 9.211 -99.200 -91.000 TYR 439 0.840 15.331 4.392 12.305 -99.200 -91.000 HIS 440 0.900 21.748 1.759 11.497 -99.200 -91.000 TYR 454 0.840 42.644 -4.322 23.617 -99.200 -91.000 TYR 460 0.840 39.530 9.815 35.155 -99.200 -91.000 TYR 464 0.840 37.552 -1.080 32.321 -99.200 -91.000 PHE 480 1.000 21.899 -6.638 16.004 -99.200 -91.000