============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 15 0.900 88.828 -4.443 37.229 -99.200 -91.000 HIS 18 0.900 93.457 -13.430 37.983 -99.200 -91.000 TRP 23 1.040 94.891 -6.296 42.176 -99.200 -91.000 TRP6 23 1.020 92.931 -6.335 43.500 -99.200 -91.000 TRP 36 1.040 97.906 3.821 35.079 -99.200 -91.000 TRP6 36 1.020 96.856 1.715 34.830 -99.200 -91.000 HIS 47 0.900 82.231 0.282 33.557 -99.200 -91.000 HIS 62 0.900 99.029 1.007 44.062 -99.200 -91.000 TYR 79 0.840 102.293 14.628 20.294 -99.200 -91.000 TRP 88 1.040 102.915 19.270 13.011 -99.200 -91.000 TRP6 88 1.020 104.509 20.561 14.193 -99.200 -91.000 HIS 104 0.900 91.754 7.904 20.871 -99.200 -91.000 TYR 106 0.840 98.903 5.424 16.669 -99.200 -91.000 TRP 119 1.040 97.800 -3.759 23.122 -99.200 -91.000 TRP6 119 1.020 97.102 -1.500 23.192 -99.200 -91.000 HIS 121 0.900 89.782 -8.866 27.526 -99.200 -91.000 PHE 125 1.000 85.969 1.158 26.298 -99.200 -91.000 HIS 126 0.900 88.564 1.814 21.749 -99.200 -91.000 PHE 130 1.000 83.012 5.294 22.702 -99.200 -91.000 TYR 135 0.840 76.564 1.054 11.785 -99.200 -91.000 TRP 144 1.040 86.748 -0.523 12.726 -99.200 -91.000 TRP6 144 1.020 86.504 -1.491 14.872 -99.200 -91.000 TRP 145 1.040 83.905 -8.004 14.816 -99.200 -91.000 TRP6 145 1.020 85.069 -7.380 16.780 -99.200 -91.000 PHE 155 1.000 100.976 -1.723 14.315 -99.200 -91.000 TYR 160 0.840 102.119 0.859 20.248 -99.200 -91.000 TYR 169 0.840 112.954 11.071 41.964 -99.200 -91.000 TYR 177 0.840 115.535 21.534 41.574 -99.200 -91.000 TYR 189 0.840 110.219 31.164 31.258 -99.200 -91.000 TYR 202 0.840 109.489 16.428 46.389 -99.200 -91.000 PHE 210 1.000 108.125 35.872 31.319 -99.200 -91.000 PHE 217 1.000 102.938 32.063 38.388 -99.200 -91.000 TRP 229 1.040 106.986 18.676 38.838 -99.200 -91.000 TRP6 229 1.020 107.382 18.500 41.166 -99.200 -91.000 PHE 244 1.000 107.820 21.691 34.649 -99.200 -91.000 PHE 251 1.000 111.856 18.916 38.822 -99.200 -91.000 TRP 255 1.040 105.440 27.343 32.467 -99.200 -91.000 TRP6 255 1.020 103.904 29.137 32.310 -99.200 -91.000 HIS 256 0.900 98.347 23.482 31.164 -99.200 -91.000 TYR 350 0.840 119.759 38.875 12.940 -99.200 -91.000 PHE 381 1.000 98.158 31.853 14.888 -99.200 -91.000 TRP 386 1.040 112.724 30.275 9.840 -99.200 -91.000 TRP6 386 1.020 113.188 28.295 11.036 -99.200 -91.000 PHE 405 1.000 114.056 37.946 13.987 -99.200 -91.000 TRP 409 1.040 101.641 39.149 15.431 -99.200 -91.000 TRP6 409 1.020 102.145 37.000 14.585 -99.200 -91.000 PHE 414 1.000 93.092 29.199 3.595 -99.200 -91.000 TYR 426 0.840 79.719 38.878 11.236 -99.200 -91.000 PHE 436 1.000 91.535 34.535 16.092 -99.200 -91.000 HIS 475 0.900 93.911 27.154 6.522 -99.200 -91.000 TYR 477 0.840 90.839 25.026 9.071 -99.200 -91.000 PHE 483 1.000 79.222 21.345 23.373 -99.200 -91.000