============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 7 1.040 12.984 10.830 9.271 -99.200 -91.000 TRP6 7 1.020 13.342 8.639 10.123 -99.200 -91.000 TRP 8 1.040 9.399 17.192 7.542 -99.200 -91.000 TRP6 8 1.020 8.900 17.635 9.812 -99.200 -91.000 HIS 14 0.900 13.427 10.257 4.482 -99.200 -91.000 PHE 24 1.000 17.840 3.766 20.906 -99.200 -91.000 HIS 25 0.900 18.202 -3.280 17.565 -99.200 -91.000 HIS 28 0.900 20.159 2.037 24.383 -99.200 -91.000 TYR 37 0.840 12.059 6.246 5.715 -99.200 -91.000 TRP 40 1.040 6.009 19.924 4.592 -99.200 -91.000 TRP6 40 1.020 5.497 19.718 6.912 -99.200 -91.000 HIS 43 0.900 5.665 13.605 8.676 -99.200 -91.000 TRP 64 1.040 8.658 27.235 18.618 -99.200 -91.000 TRP6 64 1.020 8.957 29.535 18.087 -99.200 -91.000 TRP 66 1.040 4.162 20.009 13.632 -99.200 -91.000 TRP6 66 1.020 4.316 17.653 13.379 -99.200 -91.000 PHE 70 1.000 -0.682 18.099 15.710 -99.200 -91.000 PHE 77 1.000 3.457 17.259 20.232 -99.200 -91.000 TYR 78 0.840 5.297 11.087 28.908 -99.200 -91.000 PHE 81 1.000 10.546 20.794 32.180 -99.200 -91.000 PHE 92 1.000 19.180 19.347 24.334 -99.200 -91.000 PHE 118 1.000 20.403 44.891 11.640 -99.200 -91.000 TYR 119 0.840 24.612 37.403 8.302 -99.200 -91.000 PHE 120 1.000 24.941 46.030 8.472 -99.200 -91.000 TRP 125 1.040 26.775 48.939 4.852 -99.200 -91.000 TRP6 125 1.020 25.982 50.305 6.623 -99.200 -91.000 TYR 132 0.840 29.863 46.713 8.265 -99.200 -91.000 TRP 136 1.040 18.299 49.838 18.610 -99.200 -91.000 TRP6 136 1.020 17.445 48.245 17.077 -99.200 -91.000 PHE 146 1.000 24.248 52.796 2.796 -99.200 -91.000 TYR 154 0.840 23.826 53.245 -4.095 -99.200 -91.000 TYR 155 0.840 16.014 52.806 0.067 -99.200 -91.000 HIS 161 0.900 5.365 40.859 5.131 -99.200 -91.000 TYR 171 0.840 13.783 51.108 19.984 -99.200 -91.000 TYR 176 0.840 9.266 50.462 26.406 -99.200 -91.000 PHE 188 1.000 0.674 40.609 19.482 -99.200 -91.000 TYR 190 0.840 5.281 45.376 22.515 -99.200 -91.000 TRP 195 1.040 0.520 46.975 20.224 -99.200 -91.000 TRP6 195 1.020 2.045 45.679 18.952 -99.200 -91.000 PHE 198 1.000 6.577 46.779 16.721 -99.200 -91.000 PHE 199 1.000 2.254 49.028 13.735 -99.200 -91.000 TYR 202 0.840 7.179 50.487 8.340 -99.200 -91.000 HIS 209 0.900 16.644 56.689 0.997 -99.200 -91.000 TYR 216 0.840 12.398 52.394 -4.068 -99.200 -91.000 TYR 217 0.840 10.698 44.129 -1.114 -99.200 -91.000 PHE 220 1.000 13.016 48.239 -7.277 -99.200 -91.000 TYR 226 0.840 17.370 34.499 -2.566 -99.200 -91.000 TRP 231 1.040 20.767 40.676 -2.187 -99.200 -91.000 TRP6 231 1.020 21.019 41.440 0.055 -99.200 -91.000 TRP 236 1.040 16.993 47.979 -2.256 -99.200 -91.000 TRP6 236 1.020 15.187 46.556 -2.921 -99.200 -91.000 TYR 240 0.840 16.787 41.649 12.614 -99.200 -91.000 TRP 242 1.040 14.802 33.579 9.712 -99.200 -91.000 TRP6 242 1.020 14.263 33.574 12.020 -99.200 -91.000 TYR 249 0.840 18.595 36.052 1.958 -99.200 -91.000 TYR 264 0.840 20.594 42.351 17.582 -99.200 -91.000 PHE 276 1.000 11.287 34.670 15.893 -99.200 -91.000 PHE 277 1.000 18.879 32.911 20.105 -99.200 -91.000 HIS 291 0.900 6.806 0.533 25.452 -99.200 -91.000 PHE 301 1.000 22.376 6.477 19.744 -99.200 -91.000 HIS 352 0.900 20.358 35.276 24.409 -99.200 -91.000 TYR 359 0.840 0.208 30.251 20.505 -99.200 -91.000 PHE 360 1.000 6.881 38.281 17.204 -99.200 -91.000 PHE 369 1.000 5.039 44.639 11.266 -99.200 -91.000 TYR 375 0.840 -4.313 48.215 6.443 -99.200 -91.000 TYR 378 0.840 0.890 50.641 -0.986 -99.200 -91.000 TYR 389 0.840 -6.774 46.416 10.857 -99.200 -91.000 PHE 390 1.000 0.297 43.616 14.641 -99.200 -91.000