============================================================================= 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 4.242 7.294 43.115 -99.200 -91.000 TYR 6 0.840 11.161 3.504 47.410 -99.200 -91.000 TRP 15 1.040 15.148 12.543 44.890 -99.200 -91.000 TRP6 15 1.020 15.697 11.918 42.679 -99.200 -91.000 TYR 21 0.840 11.269 3.698 38.203 -99.200 -91.000 TYR 32 0.840 19.384 19.245 34.468 -99.200 -91.000 PHE 39 1.000 17.405 -4.034 38.550 -99.200 -91.000 PHE 56 1.000 4.775 22.148 36.552 -99.200 -91.000 HIS 61 0.900 12.555 28.365 35.705 -99.200 -91.000 TYR 66 0.840 3.303 21.090 26.816 -99.200 -91.000 HIS 74 0.900 7.168 13.067 17.992 -99.200 -91.000 HIS 77 0.900 16.647 6.686 15.210 -99.200 -91.000 PHE 87 1.000 8.433 8.601 39.101 -99.200 -91.000 PHE 96 1.000 2.034 17.778 37.595 -99.200 -91.000 TYR 100 0.840 10.179 12.415 41.293 -99.200 -91.000 HIS 104 0.900 16.946 2.685 27.426 -99.200 -91.000 HIS 123 0.900 35.254 3.326 18.016 -99.200 -91.000 PHE 126 1.000 28.359 1.087 15.076 -99.200 -91.000 TYR 129 0.840 24.576 4.295 9.678 -99.200 -91.000 TYR 137 0.840 12.906 9.609 15.212 -99.200 -91.000 HIS 139 0.900 18.526 17.773 11.627 -99.200 -91.000 HIS 145 0.900 20.966 17.923 20.689 -99.200 -91.000 PHE 166 1.000 16.851 15.585 21.351 -99.200 -91.000 HIS 171 0.900 24.038 25.714 26.800 -99.200 -91.000 TYR 179 0.840 40.411 26.364 25.783 -99.200 -91.000 TRP 184 1.040 35.862 25.281 22.509 -99.200 -91.000 TRP6 184 1.020 36.882 23.816 24.070 -99.200 -91.000 TYR 185 0.840 32.398 20.164 20.456 -99.200 -91.000 TRP 194 1.040 27.332 35.872 11.707 -99.200 -91.000 TRP6 194 1.020 28.789 34.507 10.430 -99.200 -91.000 HIS 196 0.900 14.925 34.816 11.929 -99.200 -91.000 TYR 197 0.840 18.536 28.618 15.579 -99.200 -91.000 TRP 204 1.040 30.064 24.328 12.608 -99.200 -91.000 TRP6 204 1.020 31.132 25.287 10.733 -99.200 -91.000 PHE 220 1.000 36.318 24.989 13.378 -99.200 -91.000 HIS 225 0.900 30.710 34.136 22.266 -99.200 -91.000 TYR 255 0.840 34.399 41.155 13.779 -99.200 -91.000 PHE 267 1.000 37.921 21.235 5.333 -99.200 -91.000 PHE 271 1.000 40.205 17.752 9.416 -99.200 -91.000 HIS 302 0.900 30.602 11.147 1.672 -99.200 -91.000 TYR 304 0.840 33.901 8.188 6.919 -99.200 -91.000 PHE 305 1.000 28.706 8.172 7.372 -99.200 -91.000 TYR 308 0.840 29.222 0.708 10.020 -99.200 -91.000 HIS 309 0.900 22.475 4.701 2.992 -99.200 -91.000 TYR 320 0.840 7.758 17.784 18.996 -99.200 -91.000 PHE 324 1.000 5.483 23.058 22.702 -99.200 -91.000 TRP 334 1.040 3.143 27.570 29.482 -99.200 -91.000 TRP6 334 1.020 3.144 26.554 27.336 -99.200 -91.000 TYR 339 0.840 -2.424 15.714 36.589 -99.200 -91.000 PHE 345 1.000 5.639 7.204 29.172 -99.200 -91.000