============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 4 0.900 -21.997 18.339 -25.441 -99.200 -91.000 HIS 34 0.900 -22.676 17.918 -5.998 -99.200 -91.000 HIS 37 0.900 -11.048 18.518 -12.647 -99.200 -91.000 HIS 42 0.900 -6.885 19.575 -3.809 -99.200 -91.000 HIS 44 0.900 -2.587 10.941 -9.540 -99.200 -91.000 PHE 45 1.000 -0.682 18.378 -4.307 -99.200 -91.000 HIS 56 0.900 23.132 4.068 -4.643 -99.200 -91.000 PHE 63 1.000 15.767 6.254 -21.636 -99.200 -91.000 PHE 66 1.000 28.987 -1.833 -24.498 -99.200 -91.000 TYR 75 0.840 37.891 -14.057 -22.485 -99.200 -91.000 PHE 81 1.000 28.520 -7.376 -22.384 -99.200 -91.000 PHE 93 1.000 25.762 8.818 -14.661 -99.200 -91.000 TRP 106 1.040 25.448 17.023 1.031 -99.200 -91.000 TRP6 106 1.020 23.707 15.956 2.195 -99.200 -91.000 PHE 112 1.000 28.758 3.854 -14.875 -99.200 -91.000 PHE 116 1.000 24.849 -3.227 -20.974 -99.200 -91.000 TYR 117 0.840 15.773 -0.787 -21.943 -99.200 -91.000 TYR 123 0.840 24.153 -7.738 -17.855 -99.200 -91.000 PHE 133 1.000 29.100 -0.600 -0.578 -99.200 -91.000 PHE 134 1.000 31.801 2.616 2.240 -99.200 -91.000 PHE 141 1.000 23.379 -2.002 1.700 -99.200 -91.000 HIS 143 0.900 23.276 -3.647 11.828 -99.200 -91.000 PHE 144 1.000 28.116 2.059 4.637 -99.200 -91.000 TRP 163 1.040 34.903 9.296 11.092 -99.200 -91.000 TRP6 163 1.020 36.523 8.300 9.692 -99.200 -91.000 PHE 165 1.000 29.038 -0.056 9.891 -99.200 -91.000 TRP 166 1.040 32.887 3.877 7.418 -99.200 -91.000 TRP6 166 1.020 32.927 6.173 6.902 -99.200 -91.000 HIS 174 0.900 40.857 -1.396 -1.468 -99.200 -91.000 TYR 178 0.840 37.669 4.785 -5.236 -99.200 -91.000 TRP 189 1.040 26.296 12.112 -11.412 -99.200 -91.000 TRP6 189 1.020 24.080 12.757 -11.825 -99.200 -91.000 TYR 195 0.840 35.966 1.512 -11.329 -99.200 -91.000 HIS 198 0.900 28.933 -7.214 -5.935 -99.200 -91.000 TYR 200 0.840 28.233 -8.936 -11.552 -99.200 -91.000 TRP 202 1.040 30.890 -12.079 -18.564 -99.200 -91.000 TRP6 202 1.020 31.995 -10.937 -20.295 -99.200 -91.000 HIS 210 0.900 37.388 -17.577 -19.034 -99.200 -91.000 TRP 211 1.040 35.663 -17.364 -10.987 -99.200 -91.000 TRP6 211 1.020 33.461 -17.735 -10.273 -99.200 -91.000 TYR 214 0.840 30.626 -6.753 -16.281 -99.200 -91.000 HIS 215 0.900 38.117 -2.859 -13.915 -99.200 -91.000 PHE 216 1.000 30.563 -0.072 -17.804 -99.200 -91.000 HIS 223 0.900 39.109 16.111 -15.470 -99.200 -91.000 PHE 240 1.000 28.036 21.690 -11.027 -99.200 -91.000 HIS 241 0.900 27.687 15.954 -9.379 -99.200 -91.000 PHE 246 1.000 17.086 17.725 -19.691 -99.200 -91.000 HIS 254 0.900 25.174 12.890 -28.107 -99.200 -91.000 TRP 257 1.040 31.732 6.477 -18.309 -99.200 -91.000 TRP6 257 1.020 29.913 7.903 -18.834 -99.200 -91.000 TYR 260 0.840 39.578 -0.756 -21.422 -99.200 -91.000 TYR 266 0.840 34.522 -22.769 -11.973 -99.200 -91.000 TYR 272 0.840 44.706 -12.953 -7.698 -99.200 -91.000 PHE 274 1.000 45.717 -8.948 -3.121 -99.200 -91.000 PHE 277 1.000 34.921 -16.214 -5.826 -99.200 -91.000 TYR 288 0.840 44.040 -13.216 -13.011 -99.200 -91.000 HIS 305 0.900 14.181 12.825 -12.630 -99.200 -91.000 PHE 306 1.000 6.991 9.472 -10.311 -99.200 -91.000 PHE 314 1.000 18.575 1.220 -13.448 -99.200 -91.000 PHE 336 1.000 14.941 -10.729 -0.256 -99.200 -91.000 TYR 338 0.840 19.793 -3.660 -5.734 -99.200 -91.000 HIS 339 0.900 11.060 -8.612 -8.119 -99.200 -91.000 TYR 344 0.840 7.279 0.314 1.126 -99.200 -91.000 HIS 349 0.900 1.554 -7.117 -12.329 -99.200 -91.000 HIS 363 0.900 4.629 -18.409 -21.966 -99.200 -91.000 TYR 365 0.840 3.599 -20.662 -16.519 -99.200 -91.000 PHE 367 1.000 -0.554 -16.690 -14.575 -99.200 -91.000 TRP 372 1.040 -1.603 -8.663 -14.791 -99.200 -91.000 TRP6 372 1.020 -3.067 -10.491 -15.003 -99.200 -91.000 TYR 373 0.840 -1.602 -0.973 -19.663 -99.200 -91.000 HIS 375 0.900 -5.996 -9.405 -20.207 -99.200 -91.000 TYR 382 0.840 -3.030 -26.182 -15.027 -99.200 -91.000 TRP 391 1.040 6.346 -27.037 -18.483 -99.200 -91.000 TRP6 391 1.020 4.527 -27.850 -19.748 -99.200 -91.000 TRP 402 1.040 29.092 -21.009 -6.713 -99.200 -91.000 TRP6 402 1.020 27.809 -19.270 -7.626 -99.200 -91.000 PHE 422 1.000 43.333 -2.112 9.010 -99.200 -91.000 PHE 433 1.000 45.007 8.540 -2.317 -99.200 -91.000 PHE 441 1.000 43.433 9.631 2.930 -99.200 -91.000 PHE 461 1.000 43.442 10.373 16.779 -99.200 -91.000 TYR 463 0.840 39.480 2.529 9.684 -99.200 -91.000 TRP 464 1.040 41.988 7.060 9.219 -99.200 -91.000 TRP6 464 1.020 41.743 6.376 6.977 -99.200 -91.000 HIS 482 0.900 39.695 20.589 18.622 -99.200 -91.000