============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 22 1.000 36.899 31.739 19.735 -99.200 -91.000 TRP 25 1.040 30.057 38.988 16.850 -99.200 -91.000 TRP6 25 1.020 32.360 39.256 17.344 -99.200 -91.000 PHE 27 1.000 26.611 38.533 8.532 -99.200 -91.000 PHE 37 1.000 29.035 42.207 13.835 -99.200 -91.000 TYR 40 0.840 32.631 49.040 22.531 -99.200 -91.000 TYR 56 0.840 39.289 41.213 19.001 -99.200 -91.000 TYR 67 0.840 35.354 39.894 26.695 -99.200 -91.000 TRP 87 1.040 30.879 30.022 28.372 -99.200 -91.000 TRP6 87 1.020 30.461 28.236 26.884 -99.200 -91.000 TYR 91 0.840 32.950 21.277 30.634 -99.200 -91.000 HIS 92 0.900 26.869 27.609 30.926 -99.200 -91.000 TYR 110 0.840 11.680 2.856 35.807 -99.200 -91.000 TYR 112 0.840 13.400 8.191 34.403 -99.200 -91.000 TYR 128 0.840 17.873 28.924 19.578 -99.200 -91.000 TRP 134 1.040 15.230 14.041 32.288 -99.200 -91.000 TRP6 134 1.020 17.397 13.818 33.230 -99.200 -91.000 TYR 147 0.840 4.208 -4.124 31.970 -99.200 -91.000 TYR 156 0.840 16.782 21.170 32.967 -99.200 -91.000 TRP 164 1.040 8.275 23.701 30.815 -99.200 -91.000 TRP6 164 1.020 8.468 21.840 29.362 -99.200 -91.000 HIS 177 0.900 12.804 3.592 16.236 -99.200 -91.000 TYR 178 0.840 7.396 2.851 21.428 -99.200 -91.000 PHE 181 1.000 12.127 16.122 22.350 -99.200 -91.000 TYR 184 0.840 10.022 26.309 14.019 -99.200 -91.000 TYR 217 0.840 -6.786 2.873 27.579 -99.200 -91.000 TYR 230 0.840 -6.207 11.887 24.593 -99.200 -91.000 PHE 234 1.000 2.223 19.109 26.679 -99.200 -91.000 PHE 247 1.000 -0.408 10.917 16.694 -99.200 -91.000 TRP 257 1.040 -0.803 0.810 11.752 -99.200 -91.000 TRP6 257 1.020 -0.364 2.861 10.655 -99.200 -91.000 TYR 261 0.840 6.332 -8.041 16.656 -99.200 -91.000 PHE 268 1.000 3.736 6.749 16.908 -99.200 -91.000 TYR 274 0.840 8.766 27.937 8.258 -99.200 -91.000 TYR 288 0.840 9.819 3.906 10.171 -99.200 -91.000 TYR 289 0.840 10.308 -1.214 9.709 -99.200 -91.000 TYR 297 0.840 -2.247 17.361 13.381 -99.200 -91.000 PHE 299 1.000 -1.111 26.431 19.238 -99.200 -91.000 TRP 308 1.040 -0.861 18.395 3.827 -99.200 -91.000 TRP6 308 1.020 0.704 16.723 4.445 -99.200 -91.000 PHE 320 1.000 3.460 8.094 -3.093 -99.200 -91.000 HIS 326 0.900 14.709 2.768 11.797 -99.200 -91.000 PHE 343 1.000 7.902 8.792 6.008 -99.200 -91.000 HIS 350 0.900 2.777 22.852 -1.687 -99.200 -91.000 TYR 356 0.840 11.107 11.580 -4.914 -99.200 -91.000 HIS 362 0.900 13.859 1.138 7.675 -99.200 -91.000 HIS 367 0.900 23.653 12.314 6.021 -99.200 -91.000 PHE 381 1.000 25.095 8.518 0.733 -99.200 -91.000 HIS 384 0.900 18.120 2.807 0.021 -99.200 -91.000 TYR 391 0.840 21.117 1.753 -7.505 -99.200 -91.000 PHE 395 1.000 24.631 12.477 -4.471 -99.200 -91.000 TRP 405 1.040 26.323 9.101 -7.168 -99.200 -91.000 TRP6 405 1.020 27.144 7.901 -5.305 -99.200 -91.000 TYR 408 0.840 23.753 -6.020 -5.024 -99.200 -91.000 TYR 425 0.840 37.743 13.431 -5.619 -99.200 -91.000 TRP 431 1.040 31.779 8.248 5.692 -99.200 -91.000 TRP6 431 1.020 31.889 10.604 5.788 -99.200 -91.000 TYR 437 0.840 31.063 5.308 -3.156 -99.200 -91.000 PHE 454 1.000 24.423 13.823 14.879 -99.200 -91.000 TRP 457 1.040 30.256 22.930 8.465 -99.200 -91.000 TRP6 457 1.020 27.918 22.803 8.092 -99.200 -91.000 TRP 458 1.040 35.459 21.502 17.251 -99.200 -91.000 TRP6 458 1.020 33.895 22.195 18.898 -99.200 -91.000 TRP 475 1.040 38.974 12.218 4.838 -99.200 -91.000 TRP6 475 1.020 39.318 9.916 5.274 -99.200 -91.000 TYR 477 0.840 42.618 17.252 1.694 -99.200 -91.000 TRP 511 1.040 31.258 30.101 10.490 -99.200 -91.000 TRP6 511 1.020 31.885 28.007 9.574 -99.200 -91.000 TRP 517 1.040 28.868 14.661 23.442 -99.200 -91.000 TRP6 517 1.020 30.688 15.895 22.566 -99.200 -91.000 TYR 528 0.840 32.568 19.803 25.756 -99.200 -91.000 HIS 536 0.900 36.390 31.029 5.700 -99.200 -91.000 TYR 539 0.840 23.689 36.425 6.531 -99.200 -91.000 HIS 543 0.900 18.381 34.336 12.149 -99.200 -91.000 TYR 547 0.840 22.259 23.975 11.417 -99.200 -91.000 TRP 553 1.040 14.556 17.220 10.330 -99.200 -91.000 TRP6 553 1.020 16.777 16.362 10.189 -99.200 -91.000 TYR 558 0.840 17.431 3.848 15.006 -99.200 -91.000 HIS 563 0.900 23.531 17.447 5.531 -99.200 -91.000 PHE 566 1.000 24.406 28.117 3.241 -99.200 -91.000 PHE 567 1.000 29.744 23.020 -1.274 -99.200 -91.000 TYR 581 0.840 7.578 36.806 8.812 -99.200 -91.000