============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TRP 8 1.040 -11.900 75.365 4.787 -99.200 -91.000 TRP6 8 1.020 -11.330 74.322 6.851 -99.200 -91.000 TRP 9 1.040 -14.480 70.587 7.908 -99.200 -91.000 TRP6 9 1.020 -12.514 70.325 9.212 -99.200 -91.000 HIS 13 0.900 -7.230 65.293 1.500 -99.200 -91.000 TRP 17 1.040 4.713 70.540 5.427 -99.200 -91.000 TRP6 17 1.020 3.313 68.648 5.769 -99.200 -91.000 PHE 24 1.000 9.683 73.452 6.052 -99.200 -91.000 PHE 28 1.000 -0.322 69.792 14.109 -99.200 -91.000 TRP 29 1.040 -7.223 73.657 9.940 -99.200 -91.000 TRP6 29 1.020 -5.397 73.494 8.458 -99.200 -91.000 TRP 30 1.040 -10.865 66.580 16.201 -99.200 -91.000 TRP6 30 1.020 -12.459 67.297 17.792 -99.200 -91.000 TYR 39 0.840 -26.268 73.414 17.399 -99.200 -91.000 TRP 46 1.040 -5.639 69.957 26.188 -99.200 -91.000 TRP6 46 1.020 -4.731 72.088 26.710 -99.200 -91.000 TYR 48 0.840 2.172 64.327 24.368 -99.200 -91.000 HIS 55 0.900 11.470 66.739 24.989 -99.200 -91.000 TRP 70 1.040 -12.506 72.465 18.194 -99.200 -91.000 TRP6 70 1.020 -12.175 73.497 20.301 -99.200 -91.000 TRP 72 1.040 -1.744 74.743 18.824 -99.200 -91.000 TRP6 72 1.020 0.096 73.269 18.741 -99.200 -91.000 TRP 80 1.040 10.368 66.315 15.141 -99.200 -91.000 TRP6 80 1.020 8.086 65.962 14.678 -99.200 -91.000 TYR 84 0.840 -0.524 64.727 14.199 -99.200 -91.000 PHE 86 1.000 -5.490 66.599 15.915 -99.200 -91.000 PHE 95 1.000 -1.397 70.624 30.445 -99.200 -91.000 TRP 108 1.040 1.307 67.163 28.408 -99.200 -91.000 TRP6 108 1.020 -0.252 67.753 26.731 -99.200 -91.000 TRP 125 1.040 1.523 54.026 14.656 -99.200 -91.000 TRP6 125 1.020 2.224 56.048 13.669 -99.200 -91.000 HIS 131 0.900 -1.722 57.843 23.085 -99.200 -91.000 TRP 146 1.040 9.581 51.989 6.810 -99.200 -91.000 TRP6 146 1.020 7.637 50.857 7.616 -99.200 -91.000 TRP 161 1.040 7.657 29.799 22.428 -99.200 -91.000 TRP6 161 1.020 8.961 31.672 23.106 -99.200 -91.000 TRP 173 1.040 2.379 37.728 13.484 -99.200 -91.000 TRP6 173 1.020 2.289 38.648 15.692 -99.200 -91.000 PHE 175 1.000 7.636 38.612 5.249 -99.200 -91.000 PHE 195 1.000 4.369 49.771 16.700 -99.200 -91.000 TRP 196 1.040 8.662 46.726 15.196 -99.200 -91.000 TRP6 196 1.020 8.672 48.901 14.203 -99.200 -91.000 TRP 202 1.040 3.701 41.354 7.691 -99.200 -91.000 TRP6 202 1.020 5.135 40.227 9.193 -99.200 -91.000 HIS 210 0.900 10.077 42.010 -4.420 -99.200 -91.000 TYR 219 0.840 13.302 39.758 7.868 -99.200 -91.000 HIS 229 0.900 2.752 38.404 30.691 -99.200 -91.000 HIS 232 0.900 7.768 41.476 35.960 -99.200 -91.000 PHE 240 1.000 12.086 37.037 25.462 -99.200 -91.000 TRP 241 1.040 17.221 37.482 25.464 -99.200 -91.000 TRP6 241 1.020 16.615 37.666 23.179 -99.200 -91.000 PHE 258 1.000 16.905 29.811 12.182 -99.200 -91.000 PHE 272 1.000 11.669 48.419 29.903 -99.200 -91.000 TYR 279 0.840 20.724 39.625 29.590 -99.200 -91.000 HIS 283 0.900 24.831 37.620 29.905 -99.200 -91.000 TRP 284 1.040 22.977 32.848 25.977 -99.200 -91.000 TRP6 284 1.020 21.655 34.464 27.131 -99.200 -91.000 PHE 288 1.000 20.097 35.342 19.907 -99.200 -91.000 TYR 298 0.840 21.564 50.004 25.940 -99.200 -91.000 TRP 299 1.040 16.295 53.958 31.227 -99.200 -91.000 TRP6 299 1.020 14.685 52.817 32.569 -99.200 -91.000 TRP 300 1.040 15.343 47.491 33.724 -99.200 -91.000 TRP6 300 1.020 16.335 45.668 34.864 -99.200 -91.000 HIS 302 0.900 19.729 51.689 39.410 -99.200 -91.000 TYR 342 0.840 30.205 55.028 20.150 -99.200 -91.000 HIS 346 0.900 38.068 53.777 22.773 -99.200 -91.000 PHE 353 1.000 27.495 49.429 10.684 -99.200 -91.000 TRP 354 1.040 27.410 57.336 18.159 -99.200 -91.000 TRP6 354 1.020 26.001 56.816 19.994 -99.200 -91.000 HIS 361 0.900 11.485 55.740 24.123 -99.200 -91.000 TRP 366 1.040 12.434 53.956 17.981 -99.200 -91.000 TRP6 366 1.020 10.839 53.314 19.624 -99.200 -91.000 TRP 377 1.040 21.505 40.190 7.936 -99.200 -91.000 TRP6 377 1.020 19.138 40.377 7.891 -99.200 -91.000 PHE 381 1.000 23.288 42.189 -0.069 -99.200 -91.000