============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 3 1.000 27.083 52.712 52.685 -99.200 -91.000 TYR 5 0.840 27.367 54.595 40.012 -99.200 -91.000 PHE 36 1.000 13.378 41.074 30.177 -99.200 -91.000 PHE 43 1.000 7.230 48.593 33.989 -99.200 -91.000 HIS 48 0.900 5.507 45.463 17.354 -99.200 -91.000 PHE 52 1.000 18.678 44.435 20.413 -99.200 -91.000 TYR 63 0.840 22.337 55.591 17.691 -99.200 -91.000 PHE 66 1.000 17.673 56.567 12.283 -99.200 -91.000 PHE 69 1.000 25.438 57.132 6.374 -99.200 -91.000 PHE 83 1.000 29.488 54.488 29.058 -99.200 -91.000 TYR 95 0.840 23.203 58.317 10.932 -99.200 -91.000 PHE 99 1.000 28.879 65.700 20.833 -99.200 -91.000 TYR 129 0.840 22.336 63.361 34.335 -99.200 -91.000 HIS 146 0.900 12.765 72.154 11.784 -99.200 -91.000 PHE 150 1.000 11.811 61.902 20.970 -99.200 -91.000 HIS 156 0.900 21.300 57.264 33.027 -99.200 -91.000 TYR 162 0.840 6.620 64.691 29.017 -99.200 -91.000 PHE 170 1.000 5.931 59.563 26.565 -99.200 -91.000 PHE 176 1.000 13.099 51.866 28.496 -99.200 -91.000 PHE 178 1.000 16.369 45.436 30.236 -99.200 -91.000 HIS 179 0.900 26.255 47.686 33.895 -99.200 -91.000 HIS 200 0.900 9.577 43.513 17.305 -99.200 -91.000 PHE 206 1.000 22.360 45.406 12.515 -99.200 -91.000 HIS 209 0.900 24.118 34.779 13.473 -99.200 -91.000 PHE 216 1.000 12.064 21.521 11.424 -99.200 -91.000 PHE 217 1.000 15.241 19.453 7.456 -99.200 -91.000 HIS 226 0.900 26.637 42.763 13.868 -99.200 -91.000 PHE 228 1.000 25.045 42.984 18.097 -99.200 -91.000 PHE 247 1.000 10.218 46.255 47.326 -99.200 -91.000 TYR 259 0.840 21.137 60.352 49.694 -99.200 -91.000 PHE 263 1.000 22.392 65.577 50.977 -99.200 -91.000 TYR 268 0.840 28.464 73.099 52.958 -99.200 -91.000 PHE 269 1.000 25.119 68.940 48.685 -99.200 -91.000 HIS 273 0.900 13.765 62.813 44.564 -99.200 -91.000 HIS 283 0.900 21.253 54.210 36.877 -99.200 -91.000 TYR 285 0.840 19.917 62.589 45.935 -99.200 -91.000 HIS 290 0.900 25.605 76.462 45.933 -99.200 -91.000 PHE 293 1.000 32.040 73.981 48.238 -99.200 -91.000 PHE 294 1.000 31.704 74.578 39.240 -99.200 -91.000 HIS 305 0.900 37.966 55.531 47.752 -99.200 -91.000 HIS 314 0.900 27.330 58.588 36.876 -99.200 -91.000 TYR 315 0.840 26.829 59.703 32.118 -99.200 -91.000 TYR 319 0.840 32.168 69.186 24.505 -99.200 -91.000 TYR 321 0.840 35.398 60.382 26.978 -99.200 -91.000 TYR 324 0.840 33.220 61.224 20.449 -99.200 -91.000 PHE 328 1.000 32.956 64.356 14.936 -99.200 -91.000 PHE 339 1.000 24.702 67.984 35.010 -99.200 -91.000 TYR 340 0.840 33.558 66.403 33.855 -99.200 -91.000 HIS 341 0.900 34.368 72.159 34.934 -99.200 -91.000 HIS 349 0.900 22.378 50.309 46.744 -99.200 -91.000 HIS 362 0.900 22.882 63.728 59.461 -99.200 -91.000 PHE 368 1.000 30.254 69.226 49.018 -99.200 -91.000 PHE 371 1.000 37.520 70.162 50.855 -99.200 -91.000