============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 1 0.900 20.375 4.979 62.101 -99.200 -91.000 HIS 2 0.900 20.105 -0.988 65.963 -99.200 -91.000 HIS 3 0.900 19.776 -4.342 60.008 -99.200 -91.000 HIS 4 0.900 22.805 1.232 57.985 -99.200 -91.000 HIS 5 0.900 14.294 0.864 52.757 -99.200 -91.000 HIS 6 0.900 20.279 5.573 51.161 -99.200 -91.000 PHE 8 1.000 19.358 10.589 51.571 -99.200 -91.000 HIS 9 0.900 9.325 7.880 52.846 -99.200 -91.000 TRP 16 1.040 1.644 22.983 45.850 -99.200 -91.000 TRP6 16 1.020 0.984 21.598 44.051 -99.200 -91.000 TYR 20 0.840 -7.454 20.277 47.944 -99.200 -91.000 PHE 40 1.000 1.606 20.608 26.560 -99.200 -91.000 HIS 41 0.900 -4.817 21.514 31.288 -99.200 -91.000 HIS 45 0.900 -9.220 17.849 22.150 -99.200 -91.000 TRP 47 1.040 -3.586 8.252 22.647 -99.200 -91.000 TRP6 47 1.020 -1.232 8.429 22.752 -99.200 -91.000 PHE 52 1.000 -3.112 9.170 17.561 -99.200 -91.000 PHE 56 1.000 1.104 3.753 14.395 -99.200 -91.000 TYR 58 0.840 -6.502 13.867 16.986 -99.200 -91.000 PHE 90 1.000 0.217 23.184 22.122 -99.200 -91.000 TYR 91 0.840 -5.627 19.789 16.660 -99.200 -91.000 HIS 94 0.900 3.889 12.145 25.668 -99.200 -91.000 TYR 104 0.840 6.504 27.768 29.207 -99.200 -91.000 TRP 105 1.040 12.711 23.705 23.762 -99.200 -91.000 TRP6 105 1.020 12.988 23.464 21.425 -99.200 -91.000 HIS 112 0.900 1.632 11.941 14.204 -99.200 -91.000 PHE 115 1.000 3.477 22.826 18.010 -99.200 -91.000 HIS 120 0.900 7.414 35.992 30.103 -99.200 -91.000 HIS 141 0.900 6.877 13.533 7.566 -99.200 -91.000 PHE 142 1.000 9.926 15.023 15.641 -99.200 -91.000 PHE 158 1.000 20.504 15.463 22.388 -99.200 -91.000 TYR 163 0.840 3.057 6.289 23.736 -99.200 -91.000 PHE 171 1.000 15.005 17.661 15.040 -99.200 -91.000 PHE 177 1.000 18.316 13.789 11.248 -99.200 -91.000 TRP 181 1.040 20.882 7.659 20.546 -99.200 -91.000 TRP6 181 1.020 20.692 10.006 20.774 -99.200 -91.000 PHE 195 1.000 16.212 4.199 22.687 -99.200 -91.000 HIS 199 0.900 5.950 8.133 28.230 -99.200 -91.000 HIS 206 0.900 27.816 21.001 35.232 -99.200 -91.000 PHE 223 1.000 21.484 5.531 24.583 -99.200 -91.000 PHE 230 1.000 23.893 0.623 27.240 -99.200 -91.000 HIS 236 0.900 16.916 -1.238 40.096 -99.200 -91.000 PHE 239 1.000 12.880 0.827 37.614 -99.200 -91.000 PHE 244 1.000 3.335 4.980 31.774 -99.200 -91.000 TYR 248 0.840 21.297 14.357 37.478 -99.200 -91.000 PHE 252 1.000 19.139 11.852 46.020 -99.200 -91.000 PHE 254 1.000 13.928 12.549 42.864 -99.200 -91.000 TYR 261 0.840 0.131 -5.522 31.733 -99.200 -91.000 PHE 262 1.000 -7.450 -6.544 36.213 -99.200 -91.000 PHE 271 1.000 9.827 2.467 41.436 -99.200 -91.000 PHE 275 1.000 23.142 9.864 37.196 -99.200 -91.000 PHE 284 1.000 8.134 9.373 45.330 -99.200 -91.000 HIS 290 0.900 -6.967 6.747 42.754 -99.200 -91.000 PHE 291 1.000 1.824 8.307 42.301 -99.200 -91.000 HIS 295 0.900 2.323 11.197 30.469 -99.200 -91.000 TYR 306 0.840 6.163 20.815 42.165 -99.200 -91.000 HIS 311 0.900 -5.027 6.393 32.408 -99.200 -91.000 TRP 316 1.040 -0.935 13.621 44.032 -99.200 -91.000 TRP6 316 1.020 -1.191 12.303 42.084 -99.200 -91.000 PHE 318 1.000 4.553 12.961 45.739 -99.200 -91.000 HIS 326 0.900 14.199 4.922 58.009 -99.200 -91.000