============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 3 1.000 47.009 -6.982 42.813 -99.200 -91.000 PHE 9 1.000 51.948 -14.846 28.249 -99.200 -91.000 TYR 21 0.840 47.952 14.875 9.907 -99.200 -91.000 HIS 38 0.900 43.848 27.631 5.012 -99.200 -91.000 TYR 48 0.840 57.890 22.836 -7.367 -99.200 -91.000 TYR 62 0.840 73.734 8.201 -8.922 -99.200 -91.000 PHE 72 1.000 79.194 7.913 0.599 -99.200 -91.000 TYR 73 0.840 75.326 13.390 -3.835 -99.200 -91.000 TYR 77 0.840 67.584 11.134 -6.850 -99.200 -91.000 HIS 83 0.900 64.983 14.812 5.306 -99.200 -91.000 PHE 97 1.000 72.564 17.146 17.729 -99.200 -91.000 TYR 100 0.840 75.583 8.679 5.686 -99.200 -91.000 TYR 108 0.840 62.467 26.148 4.809 -99.200 -91.000 TYR 111 0.840 75.873 24.435 3.821 -99.200 -91.000 PHE 116 1.000 73.814 21.747 0.358 -99.200 -91.000 TYR 121 0.840 83.957 18.264 -6.669 -99.200 -91.000 HIS 136 0.900 80.077 11.626 6.073 -99.200 -91.000 TYR 137 0.840 76.345 17.948 2.441 -99.200 -91.000 HIS 143 0.900 71.844 28.045 15.185 -99.200 -91.000 PHE 144 1.000 72.398 19.499 8.808 -99.200 -91.000 TYR 163 0.840 68.988 18.203 31.670 -99.200 -91.000 TYR 177 0.840 65.341 15.932 10.394 -99.200 -91.000 PHE 178 1.000 65.476 8.296 14.846 -99.200 -91.000 HIS 189 0.900 66.407 0.931 25.303 -99.200 -91.000 PHE 192 1.000 63.641 6.532 20.005 -99.200 -91.000 PHE 194 1.000 70.448 8.474 29.120 -99.200 -91.000 PHE 204 1.000 64.056 11.262 20.458 -99.200 -91.000 PHE 205 1.000 60.522 13.981 10.319 -99.200 -91.000 TYR 213 0.840 60.056 -2.059 11.626 -99.200 -91.000 TYR 225 0.840 61.875 3.678 24.272 -99.200 -91.000 PHE 238 1.000 50.870 22.119 2.021 -99.200 -91.000 TYR 241 0.840 54.235 24.087 8.506 -99.200 -91.000 PHE 258 1.000 55.145 16.165 21.500 -99.200 -91.000 TYR 265 0.840 55.723 5.424 -1.478 -99.200 -91.000 HIS 266 0.900 59.452 12.686 -5.854 -99.200 -91.000 HIS 273 0.900 49.846 16.653 -9.487 -99.200 -91.000 TYR 274 0.840 48.384 23.745 -1.991 -99.200 -91.000 TRP 280 1.040 49.341 30.340 -4.952 -99.200 -91.000 TRP6 280 1.020 49.610 29.479 -2.772 -99.200 -91.000 TRP 281 1.040 55.604 25.878 -10.792 -99.200 -91.000 TRP6 281 1.020 57.250 27.445 -10.215 -99.200 -91.000 TRP 289 1.040 62.746 25.916 -9.842 -99.200 -91.000 TRP6 289 1.020 64.322 27.266 -8.766 -99.200 -91.000 PHE 301 1.000 80.197 19.153 -11.168 -99.200 -91.000 PHE 316 1.000 100.250 16.766 10.657 -99.200 -91.000 TYR 320 0.840 94.337 15.962 21.865 -99.200 -91.000 HIS 337 0.900 108.327 11.893 3.248 -99.200 -91.000 TYR 341 0.840 112.178 11.085 0.339 -99.200 -91.000 HIS 344 0.900 108.808 10.297 -5.757 -99.200 -91.000 TYR 345 0.840 104.373 12.372 -0.738 -99.200 -91.000 HIS 349 0.900 96.316 17.757 -8.561 -99.200 -91.000 PHE 350 1.000 96.001 17.985 -1.504 -99.200 -91.000