============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 16 0.900 37.596 29.586 8.710 -99.200 -91.000 TYR 19 0.840 33.687 27.949 5.197 -99.200 -91.000 TYR 21 0.840 28.683 20.741 2.115 -99.200 -91.000 TYR 23 0.840 38.625 14.385 3.892 -99.200 -91.000 TYR 32 0.840 31.493 18.051 30.604 -99.200 -91.000 HIS 40 0.900 6.660 25.824 34.728 -99.200 -91.000 TYR 46 0.840 19.481 32.320 38.244 -99.200 -91.000 HIS 49 0.900 28.621 34.184 31.663 -99.200 -91.000 PHE 50 1.000 24.333 35.751 29.580 -99.200 -91.000 PHE 56 1.000 10.998 30.105 25.424 -99.200 -91.000 TRP 67 1.040 20.469 34.323 28.739 -99.200 -91.000 TRP6 67 1.020 19.156 32.528 29.545 -99.200 -91.000 TYR 70 0.840 22.644 31.138 21.321 -99.200 -91.000 PHE 75 1.000 11.182 24.504 24.274 -99.200 -91.000 TRP 76 1.040 11.403 27.866 14.178 -99.200 -91.000 TRP6 76 1.020 13.110 27.046 12.765 -99.200 -91.000 TYR 83 0.840 10.810 15.190 16.740 -99.200 -91.000 PHE 108 1.000 21.632 27.551 26.670 -99.200 -91.000 TYR 120 0.840 8.199 17.443 27.430 -99.200 -91.000 PHE 140 1.000 14.357 31.079 16.853 -99.200 -91.000 PHE 151 1.000 29.368 13.834 13.391 -99.200 -91.000 PHE 155 1.000 27.329 11.246 15.933 -99.200 -91.000 PHE 163 1.000 38.939 11.451 8.495 -99.200 -91.000 HIS 167 0.900 30.141 15.774 -0.714 -99.200 -91.000 TYR 171 0.840 30.752 8.606 13.379 -99.200 -91.000 TYR 173 0.840 33.733 7.764 17.961 -99.200 -91.000 PHE 176 1.000 44.985 14.149 22.137 -99.200 -91.000 PHE 185 1.000 46.825 32.181 26.620 -99.200 -91.000 TYR 186 0.840 38.487 33.933 26.079 -99.200 -91.000 TYR 194 0.840 31.977 30.979 9.345 -99.200 -91.000 HIS 199 0.900 27.770 34.726 -0.238 -99.200 -91.000 HIS 228 0.900 36.658 34.194 -6.080 -99.200 -91.000 PHE 231 1.000 40.452 34.672 1.521 -99.200 -91.000 PHE 232 1.000 38.119 25.721 -2.885 -99.200 -91.000 TYR 234 0.840 43.242 27.098 5.603 -99.200 -91.000 HIS 265 0.900 48.341 30.017 14.390 -99.200 -91.000 TRP 266 1.040 53.233 29.553 12.001 -99.200 -91.000 TRP6 266 1.020 52.765 31.539 13.205 -99.200 -91.000 TYR 272 0.840 40.210 30.714 4.793 -99.200 -91.000 PHE 281 1.000 52.894 36.455 23.733 -99.200 -91.000 PHE 282 1.000 48.737 28.999 23.387 -99.200 -91.000 TYR 292 0.840 54.998 16.366 21.925 -99.200 -91.000 PHE 301 1.000 39.218 37.202 11.277 -99.200 -91.000 TYR 325 0.840 47.362 37.130 25.890 -99.200 -91.000 PHE 329 1.000 49.056 40.540 23.243 -99.200 -91.000 TRP 331 1.040 42.733 41.683 24.631 -99.200 -91.000 TRP6 331 1.020 41.271 43.526 24.391 -99.200 -91.000 HIS 335 0.900 46.684 28.662 32.530 -99.200 -91.000 PHE 336 1.000 39.589 27.733 30.422 -99.200 -91.000