============================================================================= 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 -19.038 -15.685 46.560 -99.200 -91.000 HIS 2 0.900 -14.655 -17.622 39.477 -99.200 -91.000 TYR 5 0.840 -18.403 -7.317 35.563 -99.200 -91.000 TRP 7 1.040 -22.567 -5.239 39.810 -99.200 -91.000 TRP6 7 1.020 -21.344 -4.031 38.189 -99.200 -91.000 HIS 34 0.900 -41.051 3.728 7.648 -99.200 -91.000 HIS 35 0.900 -38.537 10.340 12.574 -99.200 -91.000 TYR 39 0.840 -32.851 1.152 20.217 -99.200 -91.000 PHE 55 1.000 -22.366 -14.806 33.575 -99.200 -91.000 HIS 64 0.900 -10.321 -34.784 25.057 -99.200 -91.000 TYR 65 0.840 -8.170 -25.452 29.468 -99.200 -91.000 HIS 96 0.900 -11.681 12.452 17.401 -99.200 -91.000 PHE 102 1.000 -3.416 9.786 36.738 -99.200 -91.000 TYR 104 0.840 -1.562 12.221 29.664 -99.200 -91.000 HIS 119 0.900 0.397 9.611 33.866 -99.200 -91.000 TRP 124 1.040 8.026 0.741 30.656 -99.200 -91.000 TRP6 124 1.020 6.784 -0.917 29.508 -99.200 -91.000 PHE 146 1.000 -27.521 -1.676 18.871 -99.200 -91.000 PHE 157 1.000 -12.614 3.887 29.521 -99.200 -91.000 TYR 171 0.840 -0.016 -2.785 17.691 -99.200 -91.000 TYR 186 0.840 -5.556 -13.946 14.694 -99.200 -91.000 PHE 188 1.000 -10.450 -10.653 15.049 -99.200 -91.000 TYR 190 0.840 -7.835 -16.342 7.020 -99.200 -91.000 PHE 198 1.000 -10.120 -21.041 6.713 -99.200 -91.000 TRP 203 1.040 -20.129 -26.053 2.676 -99.200 -91.000 TRP6 203 1.020 -21.065 -26.273 4.823 -99.200 -91.000 PHE 212 1.000 -20.611 -26.422 15.932 -99.200 -91.000 TYR 214 0.840 -20.749 -22.793 22.019 -99.200 -91.000 PHE 219 1.000 -15.097 -15.794 25.253 -99.200 -91.000 TYR 235 0.840 -0.903 -12.748 26.208 -99.200 -91.000 TYR 256 0.840 -3.930 -7.069 30.365 -99.200 -91.000 TYR 271 0.840 -11.683 -5.991 42.537 -99.200 -91.000 TYR 291 0.840 -7.087 -22.876 18.441 -99.200 -91.000 PHE 334 1.000 -18.001 -27.145 20.254 -99.200 -91.000 TYR 341 0.840 -13.280 -27.618 28.159 -99.200 -91.000 TYR 353 0.840 -26.500 -31.118 8.275 -99.200 -91.000 HIS 369 0.900 -22.714 -16.639 -11.619 -99.200 -91.000 TYR 377 0.840 -19.382 -19.516 -3.470 -99.200 -91.000 TYR 378 0.840 -22.081 -11.253 -1.850 -99.200 -91.000 TRP 392 1.040 -26.959 9.060 15.760 -99.200 -91.000 TRP6 392 1.020 -28.689 8.752 17.341 -99.200 -91.000 HIS 397 0.900 -18.085 15.246 13.124 -99.200 -91.000 TRP 403 1.040 -20.380 7.305 6.755 -99.200 -91.000 TRP6 403 1.020 -19.066 7.621 4.819 -99.200 -91.000 TYR 410 0.840 -20.651 -6.402 5.927 -99.200 -91.000 TRP 415 1.040 -26.172 -4.865 2.212 -99.200 -91.000 TRP6 415 1.020 -24.769 -3.880 3.849 -99.200 -91.000 HIS 423 0.900 -27.196 9.169 2.491 -99.200 -91.000 PHE 424 1.000 -23.012 7.963 4.469 -99.200 -91.000 PHE 425 1.000 -17.565 8.007 -2.951 -99.200 -91.000 TYR 443 0.840 -11.084 -7.640 9.874 -99.200 -91.000 TYR 447 0.840 -7.774 0.043 10.189 -99.200 -91.000 HIS 462 0.900 -14.460 -6.716 0.004 -99.200 -91.000 PHE 467 1.000 -14.061 -2.044 -7.575 -99.200 -91.000 HIS 470 0.900 -23.984 -10.870 -13.471 -99.200 -91.000 TYR 472 0.840 -25.695 -8.447 -5.630 -99.200 -91.000 TRP 495 1.040 -31.255 4.127 -2.538 -99.200 -91.000 TRP6 495 1.020 -30.201 5.939 -1.450 -99.200 -91.000 HIS 497 0.900 -33.964 6.577 -11.935 -99.200 -91.000 TYR 519 0.840 -11.822 0.790 -11.631 -99.200 -91.000 PHE 521 1.000 -21.165 5.675 -7.022 -99.200 -91.000 TRP 523 1.040 -23.568 0.399 -8.593 -99.200 -91.000 TRP6 523 1.020 -25.702 1.386 -8.369 -99.200 -91.000 TRP 545 1.040 -4.861 -1.352 6.891 -99.200 -91.000 TRP6 545 1.020 -6.837 -0.963 5.649 -99.200 -91.000 PHE 546 1.000 -7.253 -6.836 6.957 -99.200 -91.000 TYR 550 0.840 -14.426 -6.384 16.821 -99.200 -91.000 TYR 556 0.840 -5.882 7.255 13.960 -99.200 -91.000 HIS 557 0.900 -2.229 0.506 12.470 -99.200 -91.000