============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 4 1.000 54.002 -5.637 43.375 -99.200 -91.000 PHE 11 1.000 47.309 -6.918 42.898 -99.200 -91.000 PHE 17 1.000 51.929 -14.757 28.253 -99.200 -91.000 TYR 29 0.840 48.195 14.641 9.966 -99.200 -91.000 HIS 46 0.900 43.800 27.165 4.649 -99.200 -91.000 TYR 56 0.840 58.003 22.729 -7.281 -99.200 -91.000 TYR 70 0.840 74.382 8.217 -8.861 -99.200 -91.000 PHE 80 1.000 79.437 8.050 0.178 -99.200 -91.000 TYR 81 0.840 75.571 13.557 -3.741 -99.200 -91.000 TYR 85 0.840 67.838 11.077 -6.779 -99.200 -91.000 HIS 91 0.900 65.793 15.547 3.160 -99.200 -91.000 PHE 105 1.000 72.785 17.305 17.989 -99.200 -91.000 TYR 108 0.840 73.238 8.080 5.917 -99.200 -91.000 TYR 116 0.840 62.448 25.992 4.760 -99.200 -91.000 TYR 119 0.840 75.890 24.532 4.036 -99.200 -91.000 PHE 124 1.000 73.773 21.882 0.547 -99.200 -91.000 TYR 129 0.840 84.004 18.669 -6.631 -99.200 -91.000 HIS 144 0.900 79.983 11.861 6.214 -99.200 -91.000 TYR 145 0.840 76.411 18.145 2.619 -99.200 -91.000 HIS 151 0.900 71.775 28.232 15.280 -99.200 -91.000 PHE 152 1.000 72.309 19.627 9.023 -99.200 -91.000 TYR 171 0.840 69.068 18.333 31.907 -99.200 -91.000 TYR 185 0.840 65.514 15.914 10.586 -99.200 -91.000 PHE 186 1.000 65.617 8.332 15.000 -99.200 -91.000 HIS 197 0.900 66.594 0.769 25.584 -99.200 -91.000 PHE 200 1.000 63.729 6.633 20.262 -99.200 -91.000 PHE 202 1.000 70.547 8.603 29.462 -99.200 -91.000 PHE 212 1.000 64.230 11.320 20.741 -99.200 -91.000 PHE 213 1.000 60.828 13.899 10.489 -99.200 -91.000 TYR 219 0.840 64.165 -2.039 0.571 -99.200 -91.000 TYR 229 0.840 60.564 -2.181 11.776 -99.200 -91.000 TYR 241 0.840 62.226 3.659 24.603 -99.200 -91.000 PHE 254 1.000 50.946 21.786 2.068 -99.200 -91.000 TYR 257 0.840 54.252 23.853 8.575 -99.200 -91.000 PHE 274 1.000 55.261 16.131 21.708 -99.200 -91.000 TYR 281 0.840 60.699 2.274 -2.198 -99.200 -91.000 HIS 285 0.900 71.292 2.705 -7.519 -99.200 -91.000 HIS 286 0.900 73.101 3.189 2.095 -99.200 -91.000 TYR 295 0.840 69.296 -3.514 -2.009 -99.200 -91.000 TRP 297 1.040 57.131 3.259 -3.141 -99.200 -91.000 TRP6 297 1.020 55.696 4.313 -1.566 -99.200 -91.000 HIS 302 0.900 59.556 12.408 -6.042 -99.200 -91.000 HIS 309 0.900 49.990 16.593 -9.841 -99.200 -91.000 TYR 310 0.840 48.510 23.343 -1.907 -99.200 -91.000 TRP 316 1.040 49.318 30.052 -5.002 -99.200 -91.000 TRP6 316 1.020 49.615 29.247 -2.791 -99.200 -91.000 TRP 317 1.040 55.728 25.664 -10.706 -99.200 -91.000 TRP6 317 1.020 57.289 27.366 -10.124 -99.200 -91.000 TRP 325 1.040 62.851 25.912 -9.708 -99.200 -91.000 TRP6 325 1.020 64.422 27.274 -8.608 -99.200 -91.000 PHE 337 1.000 80.400 19.672 -11.255 -99.200 -91.000 PHE 352 1.000 100.291 16.674 10.707 -99.200 -91.000 TYR 356 0.840 94.406 16.039 21.922 -99.200 -91.000 HIS 373 0.900 108.265 11.840 3.242 -99.200 -91.000 TYR 377 0.840 112.045 11.134 0.453 -99.200 -91.000 HIS 380 0.900 108.760 10.391 -5.684 -99.200 -91.000 TYR 381 0.840 104.221 12.278 -0.772 -99.200 -91.000 HIS 385 0.900 96.258 17.599 -8.156 -99.200 -91.000 PHE 386 1.000 95.962 18.110 -1.424 -99.200 -91.000