============================================================================= 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 -21.893 18.240 -25.482 -99.200 -91.000 HIS 34 0.900 -22.604 17.829 -5.965 -99.200 -91.000 HIS 37 0.900 -11.014 18.442 -12.588 -99.200 -91.000 HIS 42 0.900 -6.809 19.499 -3.719 -99.200 -91.000 HIS 44 0.900 -2.512 10.830 -9.447 -99.200 -91.000 PHE 45 1.000 -0.702 18.382 -4.275 -99.200 -91.000 HIS 56 0.900 23.150 4.116 -4.755 -99.200 -91.000 PHE 63 1.000 15.612 6.251 -21.476 -99.200 -91.000 PHE 66 1.000 28.842 -1.846 -24.501 -99.200 -91.000 TYR 75 0.840 37.612 -14.069 -22.159 -99.200 -91.000 PHE 81 1.000 28.173 -7.205 -22.318 -99.200 -91.000 PHE 93 1.000 25.561 8.813 -14.759 -99.200 -91.000 TRP 106 1.040 25.204 16.979 0.941 -99.200 -91.000 TRP6 106 1.020 23.504 15.878 2.176 -99.200 -91.000 PHE 112 1.000 28.608 3.804 -14.982 -99.200 -91.000 PHE 116 1.000 24.699 -3.143 -20.962 -99.200 -91.000 TYR 117 0.840 15.598 -0.707 -21.870 -99.200 -91.000 TYR 123 0.840 23.984 -7.684 -17.905 -99.200 -91.000 PHE 133 1.000 28.917 -0.757 -0.527 -99.200 -91.000 PHE 134 1.000 31.646 2.608 2.031 -99.200 -91.000 PHE 141 1.000 23.292 -2.031 1.597 -99.200 -91.000 HIS 143 0.900 23.222 -3.622 11.792 -99.200 -91.000 PHE 144 1.000 28.090 2.064 4.534 -99.200 -91.000 TRP 163 1.040 34.753 9.245 10.795 -99.200 -91.000 TRP6 163 1.020 36.363 8.255 9.371 -99.200 -91.000 PHE 165 1.000 28.920 -0.090 9.792 -99.200 -91.000 TRP 166 1.040 32.761 3.822 7.254 -99.200 -91.000 TRP6 166 1.020 32.754 6.141 6.749 -99.200 -91.000 HIS 174 0.900 40.602 -1.410 -1.712 -99.200 -91.000 TYR 178 0.840 37.465 4.763 -5.481 -99.200 -91.000 TRP 189 1.040 26.036 12.086 -11.507 -99.200 -91.000 TRP6 189 1.020 23.813 12.779 -11.913 -99.200 -91.000 TYR 195 0.840 35.717 1.476 -11.449 -99.200 -91.000 HIS 198 0.900 28.713 -7.253 -5.993 -99.200 -91.000 TYR 200 0.840 27.956 -8.950 -11.564 -99.200 -91.000 TRP 202 1.040 30.630 -11.997 -18.504 -99.200 -91.000 TRP6 202 1.020 31.724 -10.779 -20.197 -99.200 -91.000 HIS 210 0.900 37.113 -17.697 -18.962 -99.200 -91.000 TRP 211 1.040 35.400 -17.470 -11.013 -99.200 -91.000 TRP6 211 1.020 33.172 -17.828 -10.298 -99.200 -91.000 TYR 214 0.840 30.329 -6.677 -16.280 -99.200 -91.000 HIS 215 0.900 37.916 -2.892 -13.993 -99.200 -91.000 PHE 216 1.000 30.333 -0.261 -17.739 -99.200 -91.000 HIS 223 0.900 38.698 16.107 -15.673 -99.200 -91.000 PHE 240 1.000 27.969 21.742 -10.894 -99.200 -91.000 HIS 241 0.900 27.479 15.886 -9.434 -99.200 -91.000 PHE 246 1.000 16.811 17.703 -19.663 -99.200 -91.000 HIS 254 0.900 24.739 12.803 -28.144 -99.200 -91.000 TRP 257 1.040 31.480 6.433 -18.352 -99.200 -91.000 TRP6 257 1.020 29.705 7.897 -18.925 -99.200 -91.000 TYR 260 0.840 39.208 -0.696 -21.432 -99.200 -91.000 TYR 266 0.840 34.195 -22.897 -11.999 -99.200 -91.000 TYR 272 0.840 44.247 -12.825 -7.762 -99.200 -91.000 PHE 274 1.000 45.424 -8.891 -3.491 -99.200 -91.000 PHE 277 1.000 34.714 -16.323 -5.895 -99.200 -91.000 TYR 288 0.840 43.708 -13.331 -13.059 -99.200 -91.000 HIS 305 0.900 14.061 12.819 -12.606 -99.200 -91.000 PHE 306 1.000 6.869 9.452 -10.276 -99.200 -91.000 PHE 314 1.000 18.450 1.223 -13.451 -99.200 -91.000 PHE 336 1.000 14.749 -10.653 -0.327 -99.200 -91.000 TYR 338 0.840 19.686 -3.602 -5.823 -99.200 -91.000 HIS 339 0.900 11.004 -8.611 -8.065 -99.200 -91.000 TYR 344 0.840 7.108 0.366 1.190 -99.200 -91.000 HIS 349 0.900 1.445 -7.012 -12.288 -99.200 -91.000 HIS 363 0.900 4.660 -18.411 -21.893 -99.200 -91.000 TYR 365 0.840 3.600 -20.684 -16.456 -99.200 -91.000 PHE 367 1.000 -0.497 -16.704 -14.533 -99.200 -91.000 TRP 372 1.040 -1.611 -8.587 -14.791 -99.200 -91.000 TRP6 372 1.020 -3.021 -10.484 -14.939 -99.200 -91.000 TYR 373 0.840 -1.827 -0.881 -19.653 -99.200 -91.000 HIS 375 0.900 -5.911 -9.399 -20.112 -99.200 -91.000 TYR 382 0.840 -3.049 -26.117 -14.943 -99.200 -91.000 TRP 391 1.040 6.262 -27.001 -18.332 -99.200 -91.000 TRP6 391 1.020 4.468 -27.827 -19.636 -99.200 -91.000 TRP 402 1.040 28.929 -20.842 -6.708 -99.200 -91.000 TRP6 402 1.020 27.639 -19.107 -7.666 -99.200 -91.000 PHE 422 1.000 43.210 -2.178 8.829 -99.200 -91.000 PHE 433 1.000 44.645 8.479 -2.472 -99.200 -91.000 PHE 441 1.000 43.159 9.566 2.659 -99.200 -91.000 PHE 461 1.000 43.296 10.370 16.394 -99.200 -91.000 TYR 463 0.840 39.285 2.503 9.369 -99.200 -91.000 TRP 464 1.040 41.753 7.033 8.896 -99.200 -91.000 TRP6 464 1.020 41.504 6.288 6.662 -99.200 -91.000 HIS 482 0.900 38.469 22.324 16.343 -99.200 -91.000