============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 8 0.900 33.499 20.972 19.222 -99.200 -91.000 HIS 12 0.900 42.281 12.231 15.121 -99.200 -91.000 PHE 15 1.000 51.716 20.423 18.587 -99.200 -91.000 PHE 17 1.000 52.251 27.616 19.045 -99.200 -91.000 TYR 20 0.840 48.659 35.684 23.863 -99.200 -91.000 TRP 33 1.040 54.303 31.579 16.787 -99.200 -91.000 TRP6 33 1.020 51.969 31.712 16.540 -99.200 -91.000 TRP 46 1.040 40.826 22.187 21.189 -99.200 -91.000 TRP6 46 1.020 39.111 23.710 20.657 -99.200 -91.000 HIS 53 0.900 43.823 28.985 20.105 -99.200 -91.000 TRP 54 1.040 38.664 24.280 15.873 -99.200 -91.000 TRP6 54 1.020 39.032 21.959 15.856 -99.200 -91.000 TYR 66 0.840 43.132 35.200 7.843 -99.200 -91.000 TYR 69 0.840 32.588 37.770 2.975 -99.200 -91.000 HIS 71 0.900 31.032 28.500 5.762 -99.200 -91.000 PHE 72 1.000 36.602 29.310 8.403 -99.200 -91.000 PHE 78 1.000 43.332 40.979 17.920 -99.200 -91.000 TYR 87 0.840 41.133 44.174 22.229 -99.200 -91.000 PHE 89 1.000 41.154 48.228 18.520 -99.200 -91.000 PHE 102 1.000 32.113 51.914 9.082 -99.200 -91.000 PHE 141 1.000 67.257 48.935 14.416 -99.200 -91.000 TYR 145 0.840 66.049 53.597 12.332 -99.200 -91.000 PHE 149 1.000 62.011 55.312 9.805 -99.200 -91.000 PHE 154 1.000 49.576 56.474 13.741 -99.200 -91.000 HIS 167 0.900 48.759 56.854 28.720 -99.200 -91.000 TYR 170 0.840 51.776 49.669 30.339 -99.200 -91.000 PHE 184 1.000 42.894 39.973 27.154 -99.200 -91.000 TYR 192 0.840 38.008 52.436 22.102 -99.200 -91.000 TYR 194 0.840 45.973 59.827 23.535 -99.200 -91.000 PHE 247 1.000 59.811 43.079 8.563 -99.200 -91.000 PHE 250 1.000 60.716 39.579 15.040 -99.200 -91.000 PHE 254 1.000 69.079 37.352 7.607 -99.200 -91.000 HIS 261 0.900 71.531 36.790 3.536 -99.200 -91.000 PHE 283 1.000 63.986 37.212 9.918 -99.200 -91.000 TYR 296 0.840 32.733 25.373 6.327 -99.200 -91.000 PHE 298 1.000 38.878 25.251 6.534 -99.200 -91.000 HIS 299 0.900 40.701 22.113 3.459 -99.200 -91.000 HIS 328 0.900 68.951 29.981 2.240 -99.200 -91.000 PHE 331 1.000 68.225 39.662 1.086 -99.200 -91.000 HIS 338 0.900 54.478 38.350 2.006 -99.200 -91.000 PHE 341 1.000 52.680 44.183 4.705 -99.200 -91.000 HIS 343 0.900 44.607 35.384 0.775 -99.200 -91.000 HIS 346 0.900 38.476 42.185 7.545 -99.200 -91.000 HIS 352 0.900 50.074 50.142 -0.709 -99.200 -91.000 TRP 365 1.040 72.088 50.267 10.064 -99.200 -91.000 TRP6 365 1.020 71.485 51.193 12.140 -99.200 -91.000 PHE 372 1.000 74.175 46.144 10.973 -99.200 -91.000 HIS 382 0.900 63.314 36.536 18.074 -99.200 -91.000 TRP 397 1.040 78.415 51.546 14.420 -99.200 -91.000 TRP6 397 1.020 76.355 51.469 15.537 -99.200 -91.000