============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 26 0.900 3.845 -6.211 7.616 -99.200 -91.000 TYR 27 0.840 3.545 -4.240 12.003 -99.200 -91.000 PHE 34 1.000 -8.312 -1.558 13.990 -99.200 -91.000 HIS 44 0.900 3.801 16.895 -3.581 -99.200 -91.000 TYR 54 0.840 -0.367 2.765 -0.610 -99.200 -91.000 HIS 60 0.900 -6.182 10.583 -2.574 -99.200 -91.000 HIS 75 0.900 -1.103 33.979 15.032 -99.200 -91.000 PHE 78 1.000 4.277 31.846 13.699 -99.200 -91.000 TYR 81 0.840 2.690 26.082 13.035 -99.200 -91.000 TYR 82 0.840 -3.899 31.753 11.074 -99.200 -91.000 HIS 87 0.900 -5.715 17.913 5.828 -99.200 -91.000 TYR 88 0.840 -4.964 17.670 12.480 -99.200 -91.000 TRP 90 1.040 -13.122 19.059 4.167 -99.200 -91.000 TRP6 90 1.020 -12.102 17.132 3.240 -99.200 -91.000 PHE 96 1.000 -15.204 11.783 14.657 -99.200 -91.000 HIS 97 0.900 -20.340 16.423 11.423 -99.200 -91.000 PHE 99 1.000 -15.573 8.677 4.668 -99.200 -91.000 TYR 101 0.840 -15.920 5.179 9.492 -99.200 -91.000 PHE 117 1.000 -1.754 2.882 15.319 -99.200 -91.000 PHE 118 1.000 -3.677 -1.077 12.585 -99.200 -91.000 TYR 120 0.840 -2.310 2.059 23.153 -99.200 -91.000 PHE 121 1.000 -4.664 4.028 19.225 -99.200 -91.000 TYR 125 0.840 -14.290 2.601 20.412 -99.200 -91.000 TRP 135 1.040 -8.820 15.094 26.400 -99.200 -91.000 TRP6 135 1.020 -9.161 17.266 25.513 -99.200 -91.000 TRP 140 1.040 4.997 11.213 21.608 -99.200 -91.000 TRP6 140 1.020 6.273 10.585 19.699 -99.200 -91.000 TYR 158 0.840 3.111 4.936 33.169 -99.200 -91.000 PHE 162 1.000 2.021 18.011 27.010 -99.200 -91.000 PHE 163 1.000 -4.175 15.897 22.073 -99.200 -91.000 TRP 168 1.040 -4.665 12.803 18.010 -99.200 -91.000 TRP6 168 1.020 -6.712 13.945 18.337 -99.200 -91.000 TRP 175 1.040 -15.704 16.933 14.708 -99.200 -91.000 TRP6 175 1.020 -13.766 18.301 14.718 -99.200 -91.000 TRP 182 1.040 -10.344 23.024 14.479 -99.200 -91.000 TRP6 182 1.020 -9.707 21.216 15.875 -99.200 -91.000 PHE 186 1.000 0.152 28.740 16.185 -99.200 -91.000 TRP 187 1.040 -4.029 20.737 15.347 -99.200 -91.000 TRP6 187 1.020 -4.203 18.753 16.634 -99.200 -91.000 TRP 190 1.040 -8.611 25.992 20.955 -99.200 -91.000 TRP6 190 1.020 -10.033 24.171 20.475 -99.200 -91.000 PHE 213 1.000 7.903 8.263 8.266 -99.200 -91.000 PHE 217 1.000 17.586 12.059 19.377 -99.200 -91.000 PHE 224 1.000 0.271 -8.195 19.073 -99.200 -91.000 PHE 227 1.000 -1.198 -2.900 25.013 -99.200 -91.000 TYR 234 0.840 -3.284 -0.836 34.360 -99.200 -91.000 TYR 240 0.840 -3.170 5.856 36.713 -99.200 -91.000 PHE 244 1.000 1.317 6.195 38.658 -99.200 -91.000 TYR 249 0.840 2.479 12.252 46.177 -99.200 -91.000 TYR 274 0.840 7.039 19.342 40.478 -99.200 -91.000 PHE 280 1.000 8.452 20.183 35.607 -99.200 -91.000 PHE 283 1.000 14.668 19.618 41.983 -99.200 -91.000 TYR 302 0.840 -3.468 11.218 36.352 -99.200 -91.000 PHE 308 1.000 12.032 10.668 35.073 -99.200 -91.000 PHE 310 1.000 18.913 9.672 35.555 -99.200 -91.000 HIS 316 0.900 6.598 7.184 40.239 -99.200 -91.000 TRP 323 1.040 -0.710 19.286 41.293 -99.200 -91.000 TRP6 323 1.020 -2.671 18.504 40.215 -99.200 -91.000 TYR 326 0.840 -1.656 19.868 35.798 -99.200 -91.000 TRP 330 1.040 3.807 26.703 38.098 -99.200 -91.000 TRP6 330 1.020 4.873 24.812 39.059 -99.200 -91.000