============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 16 0.900 18.851 -19.313 33.457 -99.200 -91.000 PHE 17 1.000 21.025 -24.196 27.082 -99.200 -91.000 TRP 21 1.040 13.382 -7.882 28.832 -99.200 -91.000 TRP6 21 1.020 14.612 -5.903 29.194 -99.200 -91.000 HIS 22 0.900 17.163 -14.668 31.339 -99.200 -91.000 TYR 25 0.840 21.700 -10.847 41.742 -99.200 -91.000 TRP 45 1.040 26.231 -11.581 22.075 -99.200 -91.000 TRP6 45 1.020 28.270 -10.422 21.744 -99.200 -91.000 PHE 48 1.000 24.902 -0.664 24.991 -99.200 -91.000 PHE 58 1.000 15.467 4.676 21.915 -99.200 -91.000 TYR 59 0.840 15.244 15.622 19.972 -99.200 -91.000 TRP 62 1.040 23.367 14.192 31.396 -99.200 -91.000 TRP6 62 1.020 25.123 13.875 29.849 -99.200 -91.000 TYR 65 0.840 19.269 8.931 25.399 -99.200 -91.000 PHE 69 1.000 15.218 6.531 26.372 -99.200 -91.000 PHE 76 1.000 16.336 -2.497 25.996 -99.200 -91.000 TRP 77 1.040 20.486 4.696 26.903 -99.200 -91.000 TRP6 77 1.020 21.999 4.159 25.164 -99.200 -91.000 HIS 84 0.900 31.016 3.792 35.018 -99.200 -91.000 PHE 101 1.000 11.820 -0.645 7.884 -99.200 -91.000 TYR 105 0.840 19.064 -11.966 8.600 -99.200 -91.000 PHE 107 1.000 28.760 -9.932 11.969 -99.200 -91.000 TYR 110 0.840 33.183 -1.570 16.705 -99.200 -91.000 PHE 113 1.000 30.170 0.348 24.774 -99.200 -91.000 TYR 122 0.840 26.845 8.810 31.889 -99.200 -91.000 PHE 129 1.000 35.027 -3.537 12.225 -99.200 -91.000 PHE 140 1.000 35.557 7.579 10.338 -99.200 -91.000 HIS 141 0.900 30.423 8.845 16.296 -99.200 -91.000 PHE 146 1.000 24.640 9.589 25.278 -99.200 -91.000 PHE 164 1.000 23.502 15.713 12.034 -99.200 -91.000 TRP 168 1.040 26.343 7.608 18.193 -99.200 -91.000 TRP6 168 1.020 25.283 5.561 18.689 -99.200 -91.000 TRP 169 1.040 29.414 7.891 23.362 -99.200 -91.000 TRP6 169 1.020 28.071 6.033 22.791 -99.200 -91.000 TYR 170 0.840 24.844 13.141 17.954 -99.200 -91.000 HIS 174 0.900 25.309 10.790 12.318 -99.200 -91.000 TYR 182 0.840 11.513 2.279 13.774 -99.200 -91.000 HIS 187 0.900 16.593 8.915 6.715 -99.200 -91.000 PHE 190 1.000 23.593 14.256 5.606 -99.200 -91.000 TRP 196 1.040 27.010 0.624 10.903 -99.200 -91.000 TRP6 196 1.020 27.458 0.737 13.220 -99.200 -91.000 TYR 202 0.840 26.100 10.160 6.872 -99.200 -91.000 TYR 204 0.840 17.108 1.052 4.824 -99.200 -91.000 TYR 206 0.840 20.636 -0.532 9.235 -99.200 -91.000