============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 3 1.000 -37.959 82.347 35.627 -99.200 -91.000 HIS 8 0.900 -38.559 78.798 34.404 -99.200 -91.000 PHE 48 1.000 -21.517 54.913 26.454 -99.200 -91.000 PHE 51 1.000 -26.375 55.268 34.106 -99.200 -91.000 TYR 62 0.840 -29.981 62.258 41.990 -99.200 -91.000 PHE 69 1.000 -17.473 66.059 54.121 -99.200 -91.000 TRP 94 1.040 -28.540 74.232 57.840 -99.200 -91.000 TRP6 94 1.020 -30.597 74.477 58.955 -99.200 -91.000 HIS 112 0.900 -11.482 74.392 36.118 -99.200 -91.000 HIS 115 0.900 -5.465 73.540 32.595 -99.200 -91.000 HIS 118 0.900 2.028 71.401 34.797 -99.200 -91.000 HIS 121 0.900 7.092 75.411 37.755 -99.200 -91.000 TYR 134 0.840 6.760 74.290 27.022 -99.200 -91.000 PHE 173 1.000 -2.361 79.490 40.866 -99.200 -91.000 TRP 184 1.040 -4.842 86.531 35.751 -99.200 -91.000 TRP6 184 1.020 -2.771 87.366 36.544 -99.200 -91.000 PHE 197 1.000 -18.401 88.194 42.861 -99.200 -91.000 HIS 200 0.900 -23.371 90.487 48.963 -99.200 -91.000 PHE 205 1.000 -8.900 83.669 51.604 -99.200 -91.000 HIS 208 0.900 -2.555 76.140 45.594 -99.200 -91.000 HIS 219 0.900 -12.731 68.389 61.726 -99.200 -91.000 PHE 231 1.000 -23.385 84.813 50.869 -99.200 -91.000 TYR 241 0.840 -13.423 84.239 36.330 -99.200 -91.000 HIS 245 0.900 -9.375 85.704 32.454 -99.200 -91.000 PHE 250 1.000 0.007 83.459 33.118 -99.200 -91.000 PHE 255 1.000 1.462 76.235 24.631 -99.200 -91.000 PHE 277 1.000 0.695 60.256 20.644 -99.200 -91.000 HIS 280 0.900 -8.948 61.683 27.603 -99.200 -91.000 HIS 282 0.900 -9.121 68.227 31.230 -99.200 -91.000 PHE 333 1.000 -15.977 61.614 31.037 -99.200 -91.000 TYR 366 0.840 -9.735 46.506 21.525 -99.200 -91.000 HIS 367 0.900 -1.867 44.005 18.690 -99.200 -91.000 TYR 383 0.840 5.009 50.930 28.207 -99.200 -91.000 HIS 384 0.900 3.953 58.655 35.179 -99.200 -91.000 TYR 387 0.840 5.499 66.754 28.934 -99.200 -91.000 PHE 407 1.000 1.304 51.835 11.254 -99.200 -91.000 TYR 418 0.840 -16.811 49.270 12.260 -99.200 -91.000 TRP 430 1.040 -15.587 80.817 16.245 -99.200 -91.000 TRP6 430 1.020 -15.477 82.513 14.582 -99.200 -91.000 PHE 475 1.000 -30.381 56.799 25.972 -99.200 -91.000 HIS 480 0.900 -23.482 68.669 26.081 -99.200 -91.000 PHE 493 1.000 -23.121 84.669 18.528 -99.200 -91.000 TYR 518 0.840 -29.134 71.607 13.146 -99.200 -91.000 PHE 526 1.000 -25.588 88.809 14.911 -99.200 -91.000 PHE 544 1.000 -20.199 82.164 15.875 -99.200 -91.000 HIS 545 0.900 -14.719 74.318 20.582 -99.200 -91.000 PHE 575 1.000 -23.070 84.882 28.851 -99.200 -91.000 TRP 593 1.040 -16.501 79.673 37.530 -99.200 -91.000 TRP6 593 1.020 -16.932 80.569 35.368 -99.200 -91.000 TRP 594 1.040 -20.918 80.073 33.661 -99.200 -91.000 TRP6 594 1.020 -20.266 82.000 32.414 -99.200 -91.000 HIS 602 0.900 -30.110 73.282 31.700 -99.200 -91.000 TYR 616 0.840 -34.047 72.817 44.545 -99.200 -91.000 TYR 627 0.840 -23.692 86.024 45.529 -99.200 -91.000 TYR 630 0.840 -32.199 82.472 37.834 -99.200 -91.000 PHE 631 1.000 -26.270 76.298 40.422 -99.200 -91.000 PHE 633 1.000 -30.017 72.938 40.599 -99.200 -91.000 TYR 650 0.840 -36.965 88.195 35.457 -99.200 -91.000 TRP 653 1.040 -41.238 92.430 30.704 -99.200 -91.000 TRP6 653 1.020 -41.302 92.168 33.070 -99.200 -91.000 HIS 658 0.900 -35.454 97.916 35.104 -99.200 -91.000 TYR 665 0.840 -41.631 107.868 35.482 -99.200 -91.000 TYR 673 0.840 -28.972 92.425 40.858 -99.200 -91.000