============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 6 1.000 -16.512 56.519 2.168 -99.200 -91.000 PHE 12 1.000 -11.710 65.432 10.645 -99.200 -91.000 HIS 14 0.900 -11.953 64.840 0.400 -99.200 -91.000 PHE 15 1.000 -15.141 70.778 8.474 -99.200 -91.000 TYR 16 0.840 -10.502 71.217 9.564 -99.200 -91.000 HIS 21 0.900 -11.605 75.516 -1.561 -99.200 -91.000 PHE 29 1.000 -3.160 82.284 -1.423 -99.200 -91.000 TRP 45 1.040 18.219 85.674 10.766 -99.200 -91.000 TRP6 45 1.020 19.322 87.599 11.601 -99.200 -91.000 HIS 46 0.900 21.178 86.695 3.421 -99.200 -91.000 TYR 56 0.840 18.996 83.298 22.722 -99.200 -91.000 PHE 58 1.000 16.920 86.111 26.937 -99.200 -91.000 TYR 66 0.840 15.205 102.204 24.979 -99.200 -91.000 PHE 74 1.000 16.853 97.812 28.210 -99.200 -91.000 PHE 77 1.000 12.362 89.280 26.870 -99.200 -91.000 TRP 92 1.040 9.963 80.270 15.682 -99.200 -91.000 TRP6 92 1.020 8.593 80.223 13.739 -99.200 -91.000 PHE 100 1.000 16.456 80.583 16.831 -99.200 -91.000 HIS 112 0.900 23.521 89.128 19.263 -99.200 -91.000 PHE 115 1.000 14.441 87.214 22.160 -99.200 -91.000 PHE 118 1.000 7.844 98.598 23.751 -99.200 -91.000 PHE 127 1.000 9.032 97.539 18.495 -99.200 -91.000 TYR 129 0.840 12.691 96.944 14.005 -99.200 -91.000 TRP 140 1.040 13.142 96.445 20.554 -99.200 -91.000 TRP6 140 1.020 14.441 97.276 22.359 -99.200 -91.000 TYR 141 0.840 9.162 90.471 22.965 -99.200 -91.000 TYR 147 0.840 0.022 94.362 25.952 -99.200 -91.000 TYR 158 0.840 -1.121 87.686 21.377 -99.200 -91.000 HIS 165 0.900 3.064 87.628 15.337 -99.200 -91.000 HIS 169 0.900 8.065 90.688 11.058 -99.200 -91.000 HIS 175 0.900 3.280 90.772 11.113 -99.200 -91.000 TYR 182 0.840 -10.877 85.749 7.557 -99.200 -91.000 TYR 187 0.840 -3.312 83.235 3.542 -99.200 -91.000 TYR 194 0.840 -6.073 77.325 8.430 -99.200 -91.000 TYR 199 0.840 -1.238 91.451 12.362 -99.200 -91.000 TRP 200 1.040 -6.882 88.767 10.200 -99.200 -91.000 TRP6 200 1.020 -7.091 90.880 11.254 -99.200 -91.000 PHE 209 1.000 -7.783 76.742 17.579 -99.200 -91.000 TYR 217 0.840 -4.460 83.878 21.978 -99.200 -91.000 TYR 233 0.840 16.043 80.775 7.779 -99.200 -91.000 TYR 246 0.840 4.831 64.401 18.245 -99.200 -91.000 PHE 248 1.000 -4.574 63.395 27.437 -99.200 -91.000 PHE 256 1.000 5.815 73.150 21.208 -99.200 -91.000 TYR 257 0.840 4.760 69.049 19.299 -99.200 -91.000 PHE 268 1.000 -0.235 68.828 19.237 -99.200 -91.000 TRP 271 1.040 9.989 69.001 12.034 -99.200 -91.000 TRP6 271 1.020 9.698 68.499 9.733 -99.200 -91.000 PHE 281 1.000 -4.290 63.970 19.809 -99.200 -91.000 PHE 284 1.000 -7.575 65.989 24.960 -99.200 -91.000 PHE 297 1.000 -5.110 72.441 9.927 -99.200 -91.000 TYR 346 0.840 -10.778 55.028 4.911 -99.200 -91.000 TRP 355 1.040 -5.322 47.469 19.156 -99.200 -91.000 TRP6 355 1.020 -5.423 45.629 20.636 -99.200 -91.000 PHE 363 1.000 -12.904 48.188 13.916 -99.200 -91.000 PHE 365 1.000 -1