============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 99.567 62.998 71.966 -99.200 -91.000 PHE 17 1.000 95.533 55.119 60.344 -99.200 -91.000 TRP 22 1.040 99.076 59.208 61.748 -99.200 -91.000 TRP6 22 1.020 96.742 59.639 61.813 -99.200 -91.000 HIS 23 0.900 99.712 58.920 53.739 -99.200 -91.000 PHE 31 1.000 89.012 70.108 58.631 -99.200 -91.000 PHE 64 1.000 87.296 42.531 50.295 -99.200 -91.000 TRP 70 1.040 90.532 42.709 56.691 -99.200 -91.000 TRP6 70 1.020 90.388 42.651 59.069 -99.200 -91.000 HIS 77 0.900 94.571 37.380 65.015 -99.200 -91.000 TYR 95 0.840 94.325 61.942 74.445 -99.200 -91.000 TYR 108 0.840 86.387 63.887 81.929 -99.200 -91.000 TYR 112 0.840 85.939 57.773 82.666 -99.200 -91.000 TYR 125 0.840 76.358 42.604 69.876 -99.200 -91.000 TYR 126 0.840 78.274 44.840 65.768 -99.200 -91.000 TRP 129 1.040 76.933 39.417 66.325 -99.200 -91.000 TRP6 129 1.020 75.780 37.404 65.794 -99.200 -91.000 TYR 133 0.840 75.450 37.629 59.573 -99.200 -91.000 HIS 134 0.900 76.954 30.096 62.624 -99.200 -91.000 PHE 144 1.000 71.435 20.001 41.005 -99.200 -91.000 PHE 145 1.000 76.999 21.035 50.219 -99.200 -91.000 TYR 147 0.840 78.757 25.648 49.713 -99.200 -91.000 HIS 150 0.900 75.706 34.688 55.594 -99.200 -91.000 TRP 162 1.040 77.754 67.814 63.811 -99.200 -91.000 TRP6 162 1.020 76.386 68.341 65.675 -99.200 -91.000 PHE 164 1.000 75.407 60.886 71.002 -99.200 -91.000 TRP 171 1.040 76.598 52.870 67.565 -99.200 -91.000 TRP6 171 1.020 74.484 53.899 67.236 -99.200 -91.000 TYR 197 0.840 94.993 58.600 70.978 -99.200 -91.000 PHE 207 1.000 91.664 45.954 63.673 -99.200 -91.000 PHE 218 1.000 85.568 71.853 55.231 -99.200 -91.000 HIS 229 0.900 86.694 55.612 44.310 -99.200 -91.000 PHE 237 1.000 74.792 60.792 55.306 -99.200 -91.000 TRP 279 1.040 60.469 56.336 84.694 -99.200 -91.000 TRP6 279 1.020 62.771 56.247 85.202 -99.200 -91.000 HIS 285 0.900 65.444 68.207 81.678 -99.200 -91.000 PHE 286 1.000 69.071 60.831 79.249 -99.200 -91.000 PHE 289 1.000 65.715 70.424 77.681 -99.200 -91.000 PHE 290 1.000 72.607 61.673 76.317 -99.200 -91.000 PHE 303 1.000 52.115 64.146 70.006 -99.200 -91.000 TYR 309 0.840 49.634 70.837 78.458 -99.200 -91.000 PHE 312 1.000 55.342 65.751 81.085 -99.200 -91.000 PHE 329 1.000 87.346 69.410 79.525 -99.200 -91.000 PHE 344 1.000 74.987 80.666 69.781 -99.200 -91.000 TYR 350 0.840 64.564 74.941 63.221 -99.200 -91.000 TYR 373 0.840 80.095 78.506 68.864 -99.200 -91.000 PHE 374 1.000 78.643 77.202 76.953 -99.200 -91.000 PHE 380 1.000 59.148 77.760 71.811 -99.200 -91.000 PHE 395 1.000 71.094 66.773 65.880 -99.200 -91.000 PHE 404 1.000 47.809 61.968 74.446 -99.200 -91.000 TYR 419 0.840 62.619 63.950 60.166 -99.200 -91.000 PHE 426 1.000 58.277 57.489 79.670 -99.200 -91.000 TYR 435 0.840 45.736 51.365 70.262 -99.200 -91.000 TRP 446 1.040 64.027 53.434 73.852 -99.200 -91.000 TRP6 446 1.020 64.704 55.197 72.437 -99.200 -91.000 TYR 450 0.840 62.994 59.179 74.003 -99.200 -91.000 PHE 453 1.000 70.274 54.745 71.342 -99.200 -91.000 PHE 459 1.000 68.785 54.616 66.693 -99.200 -91.000 TYR 462 0.840 59.161 51.341 61.048 -99.200 -91.000 TYR 474 0.840 67.493 42.369 63.411 -99.200 -91.000 TYR 479 0.840 78.886 47.363 57.357 -99.200 -91.000