============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. HIS 4 0.900 11.666 -21.195 -32.885 -99.200 -91.000 PHE 9 1.000 4.714 -19.098 -20.074 -99.200 -91.000 PHE 28 1.000 0.969 -7.761 -13.683 -99.200 -91.000 TYR 40 0.840 0.935 -27.267 -13.682 -99.200 -91.000 HIS 42 0.900 -5.949 -21.646 -9.455 -99.200 -91.000 TYR 51 0.840 -10.264 -19.486 2.010 -99.200 -91.000 HIS 57 0.900 -1.427 -28.544 -2.909 -99.200 -91.000 TYR 70 0.840 -10.292 -21.584 18.069 -99.200 -91.000 TRP 74 1.040 -7.774 -23.254 7.555 -99.200 -91.000 TRP6 74 1.020 -7.428 -25.515 6.954 -99.200 -91.000 TRP 114 1.040 14.885 7.835 -5.317 -99.200 -91.000 TRP6 114 1.020 17.148 8.077 -5.985 -99.200 -91.000 PHE 120 1.000 12.780 -2.627 -9.060 -99.200 -91.000 PHE 124 1.000 12.136 -7.275 -12.618 -99.200 -91.000 PHE 128 1.000 10.656 -10.298 -8.915 -99.200 -91.000 TYR 138 0.840 -1.601 -20.480 -6.670 -99.200 -91.000 PHE 142 1.000 -5.217 -6.602 -5.175 -99.200 -91.000 TYR 163 0.840 0.479 -16.821 4.849 -99.200 -91.000 PHE 187 1.000 -3.835 -4.343 -14.718 -99.200 -91.000 HIS 192 0.900 5.068 -12.584 -2.706 -99.200 -91.000 TRP 208 1.040 7.506 -18.431 5.576 -99.200 -91.000 TRP6 208 1.020 5.170 -18.041 5.534 -99.200 -91.000 HIS 219 0.900 6.381 0.088 -2.227 -99.200 -91.000 PHE 229 1.000 13.246 -12.734 -5.495 -99.200 -91.000 TYR 233 0.840 4.742 -12.139 8.965 -99.200 -91.000 PHE 244 1.000 -3.993 -0.915 -4.934 -99.200 -91.000 TRP 258 1.040 -7.822 10.055 -4.382 -99.200 -91.000 TRP6 258 1.020 -7.298 7.984 -3.355 -99.200 -91.000 HIS 262 0.900 -0.935 3.141 9.850 -99.200 -91.000 TYR 277 0.840 -20.221 6.583 9.620 -99.200 -91.000 PHE 282 1.000 -5.276 6.448 17.820 -99.200 -91.000 TRP 301 1.040 -22.878 8.007 24.455 -99.200 -91.000 TRP6 301 1.020 -22.119 9.560 22.842 -99.200 -91.000 TRP 312 1.040 -7.421 4.106 -0.013 -99.200 -91.000 TRP6 312 1.020 -7.623 2.857 -2.012 -99.200 -91.000 PHE 315 1.000 -12.530 17.571 2.149 -99.200 -91.000 PHE 330 1.000 -11.728 -5.969 10.933 -99.200 -91.000 PHE 331 1.000 -1.424 -9.552 8.340 -99.200 -91.000 PHE 355 1.000 -6.253 -17.364 14.822 -99.200 -91.000 TYR 367 0.840 -2.422 -19.322 26.214 -99.200 -91.000 TRP 368 1.040 -3.115 -13.870 21.869 -99.200 -91.000 TRP6 368 1.020 -4.459 -14.741 20.128 -99.200 -91.000 TRP 384 1.040 7.203 -18.073 17.802 -99.200 -91.000 TRP6 384 1.020 8.496 -17.419 15.936 -99.200 -91.000 TRP 389 1.040 6.182 -21.001 25.754 -99.200 -91.000 TRP6 389 1.020 4.551 -19.965 27.121 -99.200 -91.000 HIS 399 0.900 7.926 -12.625 15.714 -99.200 -91.000 PHE 404 1.000 -6.520 -10.402 14.927 -99.200 -91.000 TRP 418 1.040 -18.745 -3.846 6.174 -99.200 -91.000 TRP6 418 1.020 -16.826 -4.702 5.079 -99.200 -91.000 PHE 431 1.000 -3.571 13.666 12.766 -99.200 -91.000 TYR 443 0.840 -3.148 18.327 21.728 -99.200 -91.000 TRP 448 1.040 -6.841 21.678 6.991 -99.200 -91.000 TRP6 448 1.020 -7.911 19.588 7.322 -99.200 -91.000 HIS 450 0.900 -2.676 23.674 16.926 -99.200 -91.000 PHE 453 1.000 3.035 21.937 15.123 -99.200 -91.000 HIS 468 0.900 9.400 13.931 15.815 -99.200 -91.000 PHE 471 1.000 -0.445 14.353 9.024 -99.200 -91.000 PHE 476 1.000 2.898 1.990 7.009 -99.200 -91.000 PHE 477 1.000 4.851 10.320 5.461 -99.200 -91.000 TYR 479 0.840 2.863 12.433 -1.692 -99.200 -91.000 PHE 481 1.000 5.851 14.740 6.942 -99.200 -91.000 TYR 484 0.840 0.908 12.950 4.297 -99.200 -91.000 HIS 487 0.900 -2.991 16.002 -1.611 -99.200 -91.000 TRP 488 1.040 -2.965 15.373 5.056 -99.200 -91.000 TRP6 488 1.020 -4.741 15.015 6.574 -99.200 -91.000 HIS 493 0.900 -5.926 27.888 1.011 -99.200 -91.000 PHE 503 1.000 -11.868 16.436 18.454 -99.200 -91.000 HIS 504 0.900 -1.715 14.033 20.007 -99.200 -91.000 TRP 507 1.040 -6.254 5.959 23.725 -99.200 -91.000 TRP6 507 1.020 -7.955 7.592 23.918 -99.200 -91.000 PHE 508 1.000 -1.371 3.901 25.101 -99.200 -91.000 PHE 516 1.000 -0.335 2.400 30.985 -99.200 -91.000 TRP 518 1.040 -8.618 7.335 29.658 -99.200 -91.000 TRP6 518 1.020 -10.348 8.578 30.690 -99.200 -91.000 PHE 521 1.000 -8.100 -1.777 28.363 -99.200 -91.000 TRP 530 1.040 -14.616 17.703 25.394 -99.200 -91.000 TRP6 530 1.020 -12.734 18.219 24.050 -99.200 -91.000 PHE 532 1.000 -22.176 12.697 18.545 -99.200 -91.000 TYR 548 0.840 -10.300 26.088 21.477 -99.200 -91.000 PHE 569 1.000 -7.947 16.316 30.298 -99.200 -91.000 PHE 575 1.000 6.233 16.984 27.672 -99.200 -91.000 TRP 576 1.040 3.325 20.784 26.308 -99.200 -91.000 TRP6 576 1.020 2.755 19.905 24.181 -99.200 -91.000 TYR 586 0.840 10.914 14.386 12.662 -99.200 -91.000 TYR 597 0.840 5.078 31.824 5.280 -99.200 -91.000