============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 4 0.840 35.114 51.953 24.502 -99.200 -91.000 TRP 6 1.040 38.053 57.227 22.133 -99.200 -91.000 TRP6 6 1.020 35.867 56.950 22.994 -99.200 -91.000 HIS 33 0.900 33.532 67.187 57.753 -99.200 -91.000 HIS 34 0.900 29.304 72.288 52.109 -99.200 -91.000 TYR 38 0.840 33.946 63.024 43.612 -99.200 -91.000 PHE 54 1.000 42.109 48.014 27.932 -99.200 -91.000 HIS 63 0.900 43.609 23.293 31.839 -99.200 -91.000 TYR 64 0.840 37.778 30.387 26.577 -99.200 -91.000 HIS 95 0.900 10.453 57.748 36.709 -99.200 -91.000 PHE 101 1.000 13.995 56.079 15.749 -99.200 -91.000 TYR 103 0.840 8.764 54.677 21.110 -99.200 -91.000 HIS 118 0.900 10.705 52.730 16.850 -99.200 -91.000 TRP 123 1.040 10.396 40.564 16.636 -99.200 -91.000 TRP6 123 1.020 11.806 39.663 18.308 -99.200 -91.000 PHE 145 1.000 32.017 57.335 42.899 -99.200 -91.000 PHE 157 1.000 21.857 55.384 26.703 -99.200 -91.000 TYR 171 0.840 12.807 39.168 31.979 -99.200 -91.000 TYR 186 0.840 23.185 33.934 38.054 -99.200 -91.000 PHE 188 1.000 24.407 39.704 39.493 -99.200 -91.000 TYR 190 0.840 23.512 31.873 46.152 -99.200 -91.000 PHE 198 1.000 28.124 29.099 47.178 -99.200 -91.000 TRP 203 1.040 36.453 30.154 55.491 -99.200 -91.000 TRP6 203 1.020 38.043 31.196 54.058 -99.200 -91.000 PHE 212 1.000 41.737 33.865 43.958 -99.200 -91.000 TYR 214 0.840 41.767 38.261 38.559 -99.200 -91.000 PHE 219 1.000 34.523 41.017 33.014 -99.200 -91.000 TYR 235 0.840 23.559 34.545 25.841 -99.200 -91.000 TYR 256 0.840 23.427 41.858 22.655 -99.200 -91.000 TYR 271 0.840 32.622 50.281 15.155 -99.200 -91.000 TYR 291 0.840 31.259 29.071 36.074 -99.200 -91.000 PHE 334 1.000 42.234 32.806 39.021 -99.200 -91.000 TYR 341 0.840 42.052 31.659 30.036 -99.200 -91.000 TYR 353 0.840 46.085 31.581 53.599 -99.200 -91.000 HIS 369 0.900 27.650 38.052 69.109 -99.200 -91.000 TYR 377 0.840 29.259 33.598 60.508 -99.200 -91.000 TYR 378 0.840 26.475 42.090 59.965 -99.200 -91.000 TRP 392 1.040 23.554 64.379 44.410 -99.200 -91.000 TRP6 392 1.020 25.364 65.795 43.873 -99.200 -91.000 HIS 397 0.900 11.975 65.100 43.003 -99.200 -91.000 TRP 403 1.040 16.777 57.342 49.651 -99.200 -91.000 TRP6 403 1.020 15.065 56.472 51.032 -99.200 -91.000 TYR 410 0.840 25.346 46.853 52.019 -99.200 -91.000 TRP 415 1.040 26.881 50.404 57.561 -99.200 -91.000 TRP6 415 1.020 25.865 50.701 55.426 -99.200 -91.000 HIS 423 0.900 18.824 61.879 56.430 -99.200 -91.000 PHE 424 1.000 17.392 58.750 53.010 -99.200 -91.000 PHE 425 1.000 11.137 54.245 57.701 -99.200 -91.000 TYR 443 0.840 23.707 44.967 42.523 -99.200 -91.000 TYR 447 0.840 14.291 45.680 41.862 -99.200 -91.000 HIS 462 0.900 19.139 41.591 54.868 -99.200 -91.000 PHE 467 1.000 13.248 43.542 61.272 -99.200 -91.000 HIS 470 0.900 23.182 42.012 71.399 -99.200 -91.000 TYR 472 0.840 25.879 45.732 64.651 -99.200 -91.000 TRP 495 1.040 23.271 59.634 63.213 -99.200 -91.000 TRP6 495 1.020 21.774 60.480 61.606 -99.200 -91.000 HIS 497 0.900 20.395 61.670 72.239 -99.200 -91.000 TYR 519 0.840 8.280 43.579 63.673 -99.200 -91.000 PHE 521 1.000 13.557 53.735 63.085 -99.200 -91.000 TRP 523 1.040 17.843 50.655 65.969 -99.200 -91.000 TRP6 523 1.020 18.799 52.733 66.577 -99.200 -91.000 TRP 541 1.040 13.268 41.970 44.403 -99.200 -91.000 TRP6 541 1.020 13.171 42.795 46.613 -99.200 -91.000 PHE 542 1.000 13.594 35.895 47.522 -99.200 -91.000 TYR 546 0.840 21.079 42.987 38.453 -99.200 -91.000 TYR 552 0.840 8.619 49.115 37.229 -99.200 -91.000 HIS 553 0.900 11.259 42.148 37.797 -99.200 -91.000