============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 -56.030 15.082 -21.442 -99.200 -91.000 TYR 4 0.840 -63.989 11.466 -9.683 -99.200 -91.000 TRP 6 1.040 -69.304 13.789 -11.744 -99.200 -91.000 TRP6 6 1.020 -69.029 12.016 -10.190 -99.200 -91.000 HIS 33 0.900 -70.803 24.952 24.318 -99.200 -91.000 HIS 34 0.900 -75.599 18.258 23.546 -99.200 -91.000 TYR 38 0.840 -70.277 18.902 10.295 -99.200 -91.000 PHE 54 1.000 -59.271 18.660 -9.922 -99.200 -91.000 HIS 63 0.900 -34.717 18.825 -12.236 -99.200 -91.000 TYR 64 0.840 -42.796 12.252 -13.537 -99.200 -91.000 HIS 95 0.900 -68.446 -6.317 11.694 -99.200 -91.000 PHE 101 1.000 -70.734 -10.430 -8.915 -99.200 -91.000 TYR 103 0.840 -68.358 -13.799 -2.233 -99.200 -91.000 HIS 118 0.900 -67.410 -13.806 -7.328 -99.200 -91.000 HIS 120 0.900 -59.551 -20.513 -6.070 -99.200 -91.000 TRP 123 1.040 -55.552 -15.332 -9.648 -99.200 -91.000 TRP6 123 1.020 -54.404 -13.435 -8.824 -99.200 -91.000 PHE 145 1.000 -65.186 15.897 9.200 -99.200 -91.000 PHE 157 1.000 -67.304 0.096 -1.847 -99.200 -91.000 TYR 171 0.840 -50.924 -7.443 3.042 -99.200 -91.000 TYR 186 0.840 -44.065 3.572 3.410 -99.200 -91.000 PHE 188 1.000 -49.031 5.606 5.557 -99.200 -91.000 TYR 190 0.840 -40.002 6.391 10.225 -99.200 -91.000 PHE 198 1.000 -36.874 10.490 9.164 -99.200 -91.000 TRP 203 1.040 -35.675 21.563 13.406 -99.200 -91.000 TRP6 203 1.020 -37.005 22.587 11.764 -99.200 -91.000 PHE 212 1.000 -41.741 22.724 1.663 -99.200 -91.000 TYR 214 0.840 -47.222 21.195 -2.387 -99.200 -91.000 PHE 219 1.000 -51.735 12.802 -3.976 -99.200 -91.000 TYR 235 0.840 -47.582 -0.725 -7.687 -99.200 -91.000 TYR 256 0.840 -55.182 -1.148 -8.758 -99.200 -91.000 TYR 271 0.840 -65.041 5.204 -17.165 -99.200 -91.000 TYR 291 0.840 -39.389 9.556 -2.545 -99.200 -91.000 PHE 334 1.000 -42.013 21.128 -3.196 -99.200 -91.000 TYR 341 0.840 -43.110 17.609 -11.651 -99.200 -91.000 TYR 353 0.840 -37.579 29.959 8.640 -99.200 -91.000 HIS 369 0.900 -40.340 19.269 30.740 -99.200 -91.000 TYR 377 0.840 -37.858 17.031 21.424 -99.200 -91.000 TYR 378 0.840 -46.562 15.523 23.427 -99.200 -91.000 TRP 392 1.040 -72.025 9.826 15.782 -99.200 -91.000 TRP6 392 1.020 -73.221 11.528 14.657 -99.200 -91.000 HIS 397 0.900 -72.343 0.568 21.159 -99.200 -91.000 TRP 403 1.040 -63.796 4.971 22.080 -99.200 -91.000 TRP6 403 1.020 -62.564 3.570 23.520 -99.200 -91.000 TYR 410 0.840 -52.794 11.997 17.781 -99.200 -91.000 TRP 415 1.040 -55.061 15.855 22.835 -99.200 -91.000 TRP6 415 1.020 -55.992 14.096 21.557 -99.200 -91.000 HIS 423 0.900 -66.839 10.062 27.987 -99.200 -91.000 PHE 424 1.000 -64.870 7.220 24.590 -99.200 -91.000 PHE 425 1.000 -59.470 1.962 30.033 -99.200 -91.000 TYR 443 0.840 -49.397 4.547 11.302 -99.200 -91.000 TYR 447 0.840 -53.977 -2.627 13.184 -99.200 -91.000 HIS 462 0.900 -47.307 6.441 21.793 -99.200 -91.000 PHE 467 1.000 -48.147 3.610 30.012 -99.200 -91.000 HIS 470 0.900 -43.320 16.343 35.010 -99.200 -91.000 TYR 472 0.840 -48.476 16.613 28.667 -99.200 -91.000 TRP 495 1.040 -62.393 16.066 31.372 -99.200 -91.000 TRP6 495 1.020 -63.836 14.283 30.791 -99.200 -91.000 HIS 497 0.900 -63.375 14.754 42.118 -99.200 -91.000 TYR 519 0.840 -47.735 0.084 34.142 -99.200 -91.000 PHE 521 1.000 -57.360 6.359 33.796 -99.200 -91.000 TRP 523 1.040 -53.376 10.610 33.920 -99.200 -91.000 TRP6 523 1.020 -55.149 12.093 34.420 -99.200 -91.000 TRP 545 1.040 -50.205 -3.932 15.450 -99.200 -91.000 TRP6 545 1.020 -51.025 -2.454 17.103 -99.200 -91.000 PHE 546 1.000 -47.278 1.422 14.329 -99.200 -91.000 TYR 550 0.840 -51.357 -2.143 4.857 -99.200 -91.000 TYR 556 0.840 -59.722 -8.183 11.552 -99.200 -91.000 HIS 557 0.900 -52.751 -6.661 9.770 -99.200 -91.000