============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 1 0.900 9.777 4.120 26.287 -99.200 -91.000 PHE 6 1.000 3.077 7.764 41.828 -99.200 -91.000 HIS 12 0.900 5.642 13.035 58.390 -99.200 -91.000 HIS 22 0.900 -8.133 12.088 67.356 -99.200 -91.000 TYR 27 0.840 0.597 9.391 74.422 -99.200 -91.000 PHE 34 1.000 8.749 7.335 81.943 -99.200 -91.000 TYR 44 0.840 6.593 0.216 74.727 -99.200 -91.000 PHE 57 1.000 4.305 3.213 59.382 -99.200 -91.000 PHE 62 1.000 -4.911 9.384 47.072 -99.200 -91.000 TYR 63 0.840 -3.222 9.238 36.107 -99.200 -91.000 PHE 75 1.000 -14.691 7.125 36.601 -99.200 -91.000 PHE 77 1.000 -9.515 4.415 38.024 -99.200 -91.000 TRP 87 1.040 -9.875 -4.151 41.576 -99.200 -91.000 TRP6 87 1.020 -11.206 -5.948 42.340 -99.200 -91.000 HIS 102 0.900 -16.112 12.267 41.018 -99.200 -91.000 TYR 104 0.840 -18.231 2.219 33.346 -99.200 -91.000 TYR 112 0.840 -21.298 -1.695 29.066 -99.200 -91.000 PHE 126 1.000 -21.429 -5.529 36.443 -99.200 -91.000 PHE 127 1.000 -13.284 -9.325 35.094 -99.200 -91.000 TYR 141 0.840 -7.632 -3.733 31.317 -99.200 -91.000 PHE 143 1.000 -14.417 -1.176 33.179 -99.200 -91.000 PHE 152 1.000 -11.958 -1.191 50.560 -99.200 -91.000 TYR 156 0.840 -14.778 2.850 47.743 -99.200 -91.000 PHE 161 1.000 -9.238 4.232 47.136 -99.200 -91.000 TRP 169 1.040 3.636 -10.147 38.387 -99.200 -91.000 TRP6 169 1.020 4.535 -10.917 36.342 -99.200 -91.000 PHE 195 1.000 4.801 -1.590 37.003 -99.200 -91.000 PHE 197 1.000 5.515 2.714 40.800 -99.200 -91.000 TYR 198 0.840 12.996 10.145 39.483 -99.200 -91.000 HIS 202 0.900 16.303 16.444 46.781 -99.200 -91.000 HIS 205 0.900 3.556 15.116 51.010 -99.200 -91.000 PHE 208 1.000 7.050 12.657 38.297 -99.200 -91.000 PHE 218 1.000 11.972 8.993 34.967 -99.200 -91.000 TYR 219 0.840 18.469 3.820 34.229 -99.200 -91.000 TYR 225 0.840 16.747 -5.346 33.996 -99.200 -91.000 HIS 230 0.900 4.543 -15.963 44.244 -99.200 -91.000 TYR 233 0.840 2.283 -12.372 45.887 -99.200 -91.000 TRP 234 1.040 5.414 -6.223 40.356 -99.200 -91.000 TRP6 234 1.020 6.468 -6.700 38.289 -99.200 -91.000 HIS 241 0.900 24.659 -9.121 54.876 -99.200 -91.000 PHE 267 1.000 17.254 -8.033 60.906 -99.200 -91.000 PHE 282 1.000 -1.142 1.977 74.803 -99.200 -91.000 PHE 285 1.000 4.369 8.366 65.831 -99.200 -91.000 TYR 286 0.840 9.191 0.986 66.250 -99.200 -91.000 PHE 298 1.000 16.798 -1.292 56.979 -99.200 -91.000 PHE 300 1.000 17.546 -4.711 52.152 -99.200 -91.000 TYR 307 0.840 20.567 -3.814 44.531 -99.200 -91.000 TYR 313 0.840 18.151 7.652 50.452 -99.200 -91.000 TYR 314 0.840 16.482 4.132 58.663 -99.200 -91.000 HIS 317 0.900 13.975 16.751 60.705 -99.200 -91.000 PHE 335 1.000 5.278 -10.097 54.754 -99.200 -91.000 PHE 340 1.000 14.562 -7.438 55.738 -99.200 -91.000 PHE 346 1.000 15.707 -0.770 47.564 -99.200 -91.000 TYR 350 0.840 19.435 1.598 45.693 -99.200 -91.000 PHE 351 1.000 14.041 4.113 36.724 -99.200 -91.000 PHE 354 1.000 8.500 -2.277 40.132 -99.200 -91.000 TYR 356 0.840 3.298 -6.726 34.345 -99.200 -91.000 HIS 359 0.900 7.664 -13.756 34.209 -99.200 -91.000