============================================================================= 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 5 1.000 4.229 7.693 42.515 -99.200 -91.000 TYR 6 0.840 10.916 3.255 46.643 -99.200 -91.000 TRP 15 1.040 15.704 11.787 44.300 -99.200 -91.000 TRP6 15 1.020 15.733 11.813 41.937 -99.200 -91.000 TYR 21 0.840 10.884 3.939 37.422 -99.200 -91.000 TYR 32 0.840 21.377 19.357 36.704 -99.200 -91.000 PHE 39 1.000 17.136 -3.630 36.906 -99.200 -91.000 PHE 56 1.000 4.752 23.175 36.956 -99.200 -91.000 HIS 61 0.900 12.686 29.730 36.438 -99.200 -91.000 TYR 66 0.840 3.367 22.717 27.128 -99.200 -91.000 HIS 74 0.900 7.213 15.082 18.058 -99.200 -91.000 HIS 77 0.900 16.673 8.178 15.607 -99.200 -91.000 PHE 87 1.000 8.245 8.959 38.537 -99.200 -91.000 PHE 96 1.000 2.193 18.691 37.721 -99.200 -91.000 TYR 100 0.840 10.132 12.670 41.059 -99.200 -91.000 HIS 104 0.900 16.680 3.831 26.692 -99.200 -91.000 HIS 123 0.900 35.441 4.990 19.031 -99.200 -91.000 PHE 126 1.000 28.627 2.656 16.480 -99.200 -91.000 TYR 129 0.840 24.664 5.523 10.420 -99.200 -91.000 TYR 137 0.840 12.851 11.038 15.511 -99.200 -91.000 HIS 139 0.900 18.669 19.170 11.802 -99.200 -91.000 HIS 145 0.900 21.248 19.810 20.813 -99.200 -91.000 PHE 166 1.000 16.960 17.172 21.282 -99.200 -91.000 HIS 171 0.900 24.276 27.597 26.977 -99.200 -91.000 TYR 179 0.840 40.585 27.999 25.691 -99.200 -91.000 TRP 184 1.040 35.993 26.948 22.483 -99.200 -91.000 TRP6 184 1.020 37.039 25.529 24.051 -99.200 -91.000 TYR 185 0.840 32.526 21.694 20.503 -99.200 -91.000 TRP 194 1.040 27.451 36.954 11.179 -99.200 -91.000 TRP6 194 1.020 28.764 35.426 9.934 -99.200 -91.000 HIS 196 0.900 14.999 36.269 11.687 -99.200 -91.000 TYR 197 0.840 18.695 30.060 15.636 -99.200 -91.000 TRP 204 1.040 30.292 25.749 12.553 -99.200 -91.000 TRP6 204 1.020 31.385 26.597 10.642 -99.200 -91.000 PHE 220 1.000 36.444 26.351 13.361 -99.200 -91.000 HIS 225 0.900 30.917 35.850 21.892 -99.200 -91.000 TYR 255 0.840 34.631 42.461 13.231 -99.200 -91.000 PHE 267 1.000 38.123 22.257 5.389 -99.200 -91.000 PHE 271 1.000 40.492 18.864 9.561 -99.200 -91.000 HIS 302 0.900 30.771 11.947 2.080 -99.200 -91.000 TYR 304 0.840 34.040 9.263 7.526 -99.200 -91.000 PHE 305 1.000 28.911 9.187 8.063 -99.200 -91.000 TYR 308 0.840 29.455 2.092 11.081 -99.200 -91.000 HIS 309 0.900 22.675 5.470 3.711 -99.200 -91.000 TYR 320 0.840 7.936 19.820 19.406 -99.200 -91.000 PHE 324 1.000 5.819 25.028 23.517 -99.200 -91.000 TRP 334 1.040 3.254 29.050 30.188 -99.200 -91.000 TRP6 334 1.020 3.228 28.267 27.958 -99.200 -91.000 TYR 339 0.840 -2.287 16.800 36.730 -99.200 -91.000 PHE 345 1.000 5.271 8.452 28.911 -99.200 -91.000