============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 4 1.000 39.056 30.915 67.880 -99.200 -91.000 TYR 7 0.840 37.770 18.126 61.579 -99.200 -91.000 TYR 26 0.840 13.249 31.043 55.137 -99.200 -91.000 TRP 36 1.040 20.092 38.210 52.224 -99.200 -91.000 TRP6 36 1.020 19.946 40.084 53.638 -99.200 -91.000 HIS 37 0.900 20.456 34.645 48.613 -99.200 -91.000 HIS 38 0.900 29.161 38.571 46.587 -99.200 -91.000 HIS 40 0.900 23.773 35.554 55.427 -99.200 -91.000 TRP 73 1.040 15.387 24.429 39.541 -99.200 -91.000 TRP6 73 1.020 14.649 25.620 41.453 -99.200 -91.000 HIS 77 0.900 17.872 27.868 39.330 -99.200 -91.000 PHE 81 1.000 24.187 28.637 45.129 -99.200 -91.000 HIS 101 0.900 12.135 17.281 47.314 -99.200 -91.000 TRP 112 1.040 10.179 37.517 56.607 -99.200 -91.000 TRP6 112 1.020 12.125 36.198 56.631 -99.200 -91.000 HIS 117 0.900 2.204 22.570 53.993 -99.200 -91.000 TRP 126 1.040 6.031 23.377 45.675 -99.200 -91.000 TRP6 126 1.020 6.961 25.461 46.279 -99.200 -91.000 PHE 136 1.000 5.220 18.976 61.151 -99.200 -91.000 HIS 139 0.900 4.005 24.775 61.421 -99.200 -91.000 PHE 159 1.000 18.755 15.142 47.622 -99.200 -91.000 PHE 171 1.000 28.953 25.930 47.149 -99.200 -91.000 TRP 173 1.040 31.345 20.556 54.756 -99.200 -91.000 TRP6 173 1.020 33.011 19.919 56.308 -99.200 -91.000 HIS 177 0.900 18.129 19.585 55.815 -99.200 -91.000 PHE 178 1.000 20.203 12.017 53.092 -99.200 -91.000 HIS 180 0.900 17.004 20.403 60.884 -99.200 -91.000 TYR 182 0.840 12.990 20.703 55.884 -99.200 -91.000 PHE 187 1.000 11.380 8.338 50.691 -99.200 -91.000 PHE 188 1.000 16.045 5.981 60.067 -99.200 -91.000 HIS 191 0.900 6.266 9.320 64.710 -99.200 -91.000 TYR 199 0.840 13.155 3.000 47.341 -99.200 -91.000 PHE 203 1.000 18.281 0.203 60.025 -99.200 -91.000 PHE 209 1.000 15.316 9.722 49.009 -99.200 -91.000 TRP 221 1.040 31.672 15.690 47.474 -99.200 -91.000 TRP6 221 1.020 31.252 17.931 46.903 -99.200 -91.000 PHE 231 1.000 19.445 9.999 60.319 -99.200 -91.000 TYR 236 0.840 14.889 15.138 72.519 -99.200 -91.000 PHE 254 1.000 23.392 8.083 56.467 -99.200 -91.000 PHE 268 1.000 13.644 20.123 64.908 -99.200 -91.000 TRP 277 1.040 13.065 23.525 72.433 -99.200 -91.000 TRP6 277 1.020 14.061 23.253 70.319 -99.200 -91.000 PHE 281 1.000 18.468 20.317 72.499 -99.200 -91.000 TRP 301 1.040 18.913 25.157 71.137 -99.200 -91.000 TRP6 301 1.020 17.188 25.921 69.723 -99.200 -91.000 PHE 303 1.000 27.093 23.457 71.277 -99.200 -91.000 HIS 327 0.900 29.016 32.799 63.247 -99.200 -91.000 HIS 332 0.900 33.261 41.347 61.676 -99.200 -91.000 TRP 333 1.040 29.779 33.959 68.502 -99.200 -91.000 TRP6 333 1.020 30.957 31.909 68.479 -99.200 -91.000 TYR 335 0.840 37.435 40.946 67.604 -99.200 -91.000 PHE 336 1.000 31.500 37.349 72.544 -99.200 -91.000 TRP 348 1.040 46.181 40.997 63.588 -99.200 -91.000 TRP6 348 1.020 46.501 41.739 61.376 -99.200 -91.000 TYR 354 0.840 36.483 44.628 58.772 -99.200 -91.000 HIS 356 0.900 47.354 48.452 61.971 -99.200 -91.000 TRP 357 1.040 42.419 49.944 61.480 -99.200 -91.000 TRP6 357 1.020 44.012 51.674 61.564 -99.200 -91.000