============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. TYR 22 0.840 27.783 21.423 135.550 -99.200 -91.000 HIS 41 0.900 63.059 17.825 128.913 -99.200 -91.000 HIS 43 0.900 63.893 11.460 137.192 -99.200 -91.000 PHE 73 1.000 50.048 19.853 145.818 -99.200 -91.000 TYR 83 0.840 58.329 21.610 146.827 -99.200 -91.000 TYR 92 0.840 53.539 14.781 136.433 -99.200 -91.000 TYR 119 0.840 63.022 21.638 131.403 -99.200 -91.000 TYR 125 0.840 64.608 5.343 136.585 -99.200 -91.000 HIS 140 0.900 59.223 12.343 145.389 -99.200 -91.000 HIS 152 0.900 56.647 -6.859 153.051 -99.200 -91.000 PHE 155 1.000 45.846 -9.346 158.787 -99.200 -91.000 PHE 162 1.000 48.253 -20.978 151.341 -99.200 -91.000 TYR 173 0.840 44.248 -13.645 138.044 -99.200 -91.000 PHE 175 1.000 43.769 -6.925 137.770 -99.200 -91.000 HIS 180 0.900 40.071 9.434 138.346 -99.200 -91.000 HIS 182 0.900 37.106 14.733 135.897 -99.200 -91.000 TYR 192 0.840 45.098 38.611 146.684 -99.200 -91.000 TYR 209 0.840 38.827 19.895 156.246 -99.200 -91.000 TYR 210 0.840 40.664 15.983 152.199 -99.200 -91.000 HIS 212 0.900 39.085 27.308 153.645 -99.200 -91.000 PHE 232 1.000 24.074 22.707 139.874 -99.200 -91.000 PHE 237 1.000 32.449 9.456 137.768 -99.200 -91.000 HIS 245 0.900 48.574 19.767 138.638 -99.200 -91.000 PHE 246 1.000 42.873 21.557 138.486 -99.200 -91.000 PHE 271 1.000 42.428 11.154 129.163 -99.200 -91.000 HIS 274 0.900 46.229 8.588 136.041 -99.200 -91.000 TRP 279 1.040 50.770 -2.474 134.894 -99.200 -91.000 TRP6 279 1.020 52.332 -3.581 136.301 -99.200 -91.000 TYR 308 0.840 55.600 15.088 142.196 -99.200 -91.000 TYR 311 0.840 43.462 9.988 148.289 -99.200 -91.000 TYR 318 0.840 40.838 1.637 150.913 -99.200 -91.000 HIS 324 0.900 41.567 -9.148 156.168 -99.200 -91.000 TYR 327 0.840 34.159 -14.744 149.059 -99.200 -91.000 HIS 328 0.900 35.866 -18.034 158.695 -99.200 -91.000 HIS 334 0.900 48.227 -6.759 151.542 -99.200 -91.000 TRP 337 1.040 57.141 -5.037 147.664 -99.200 -91.000 TRP6 337 1.020 56.127 -7.140 147.306 -99.200 -91.000 TYR 340 0.840 57.448 7.903 145.110 -99.200 -91.000 HIS 352 0.900 42.065 4.980 147.250 -99.200 -91.000 PHE 361 1.000 39.406 -14.650 147.290 -99.200 -91.000 TYR 390 0.840 33.543 -12.929 160.224 -99.200 -91.000 TYR 394 0.840 42.883 -4.370 157.573 -99.200 -91.000 TYR 401 0.840 27.847 -11.510 154.653 -99.200 -91.000 TRP 416 1.040 24.520 -19.741 138.096 -99.200 -91.000 TRP6 416 1.020 26.318 -18.516 137.146 -99.200 -91.000 HIS 435 0.900 34.192 -6.522 150.683 -99.200 -91.000 PHE 436 1.000 35.606 1.228 148.594 -99.200 -91.000 HIS 445 0.900 43.666 16.756 156.938 -99.200 -91.000 TRP 446 1.040 43.091 13.209 166.704 -99.200 -91.000 TRP6 446 1.020 42.818 15.126 168.100 -99.200 -91.000 HIS 451 0.900 34.460 10.493 162.750 -99.200 -91.000 PHE 460 1.000 9.087 35.579 158.030 -99.200 -91.000 TYR 513 0.840 37.269 11.048 152.251 -99.200 -91.000 PHE 519 1.000 26.812 4.359 158.526 -99.200 -91.000 PHE 558 1.000 4.323 19.941 164.489 -99.200 -91.000 PHE 570 1.000 6.681 22.894 159.541 -99.200 -91.000 TYR 590 0.840 27.549 8.608 162.770 -99.200 -91.000 PHE 596 1.000 30.897 -0.075 164.345 -99.200 -91.000 PHE 613 1.000 33.312 -3.836 155.083 -99.200 -91.000 TYR 615 0.840 28.990 -7.206 152.451 -99.200 -91.000 HIS 634 0.900 25.339 -9.927 124.098 -99.200 -91.000 TRP 637 1.040 19.853 -10.542 134.747 -99.200 -91.000 TRP6 637 1.020 21.215 -11.489 133.049 -99.200 -91.000 TRP 660 1.040 29.222 2.165 131.129 -99.200 -91.000 TRP6 660 1.020 30.462 4.152 131.372 -99.200 -91.000 TYR 673 0.840 51.534 7.076 131.094 -99.200 -91.000 HIS 680 0.900 46.710 7.772 128.575 -99.200 -91.000 TYR 686 0.840 41.003 5.906 129.382 -99.200 -91.000 PHE 711 1.000 14.984 7.597 158.552 -99.200 -91.000 PHE 724 1.000 31.253 -6.015 133.254 -99.200 -91.000 HIS 729 0.900 39.171 -14.570 134.028 -99.200 -91.000 TYR 733 0.840 37.067 -21.847 131.246 -99.200 -91.000 PHE 743 1.000 40.593 -8.542 134.018 -99.200 -91.000