============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TYR 10 0.840 73.370 26.106 27.809 -99.200 -91.000 TYR 46 0.840 65.077 19.949 35.187 -99.200 -91.000 TYR 47 0.840 62.819 22.576 31.251 -99.200 -91.000 TRP 49 1.040 68.127 17.483 27.794 -99.200 -91.000 TRP6 49 1.020 67.216 16.067 26.137 -99.200 -91.000 PHE 51 1.000 73.398 21.781 22.380 -99.200 -91.000 TRP 80 1.040 84.524 14.565 7.465 -99.200 -91.000 TRP6 80 1.020 85.191 16.490 8.637 -99.200 -91.000 TYR 86 0.840 89.606 24.508 -0.868 -99.200 -91.000 TYR 98 0.840 100.651 36.091 0.716 -99.200 -91.000 TYR 118 0.840 98.702 20.344 24.468 -99.200 -91.000 PHE 123 1.000 96.933 23.550 12.503 -99.200 -91.000 HIS 140 0.900 85.442 40.075 34.289 -99.200 -91.000 HIS 148 0.900 100.434 39.562 34.518 -99.200 -91.000 PHE 170 1.000 82.322 46.265 47.183 -99.200 -91.000 PHE 172 1.000 82.182 48.011 41.433 -99.200 -91.000 TYR 174 0.840 78.919 37.879 39.281 -99.200 -91.000 HIS 180 0.900 78.552 33.529 36.021 -99.200 -91.000 HIS 186 0.900 78.255 27.826 45.922 -99.200 -91.000 HIS 214 0.900 71.009 48.767 44.620 -99.200 -91.000 HIS 231 0.900 89.133 60.740 50.968 -99.200 -91.000 TYR 239 0.840 96.144 52.199 56.054 -99.200 -91.000 PHE 243 1.000 97.759 41.722 52.468 -99.200 -91.000 PHE 251 1.000 98.917 53.419 51.884 -99.200 -91.000 TYR 254 0.840 94.389 53.173 46.480 -99.200 -91.000 TYR 261 0.840 89.230 60.923 42.578 -99.200 -91.000 TYR 284 0.840 86.261 45.353 50.896 -99.200 -91.000 TRP 294 1.040 86.000 41.895 38.510 -99.200 -91.000 TRP6 294 1.020 87.668 41.737 40.159 -99.200 -91.000 PHE 301 1.000 81.297 50.683 32.136 -99.200 -91.000 TYR 302 0.840 89.854 54.900 28.183 -99.200 -91.000 HIS 325 0.900 85.917 30.518 53.864 -99.200 -91.000 TYR 350 0.840 105.019 27.575 24.450 -99.200 -91.000 TYR 353 0.840 97.323 30.686 32.799 -99.200 -91.000 TYR 355 0.840 103.152 34.639 30.480 -99.200 -91.000 PHE 365 1.000 104.963 23.791 26.317 -99.200 -91.000 TRP 369 1.040 104.324 20.309 21.529 -99.200 -91.000 TRP6 369 1.020 103.591 22.562 21.461 -99.200 -91.000 HIS 377 0.900 107.192 36.129 16.192 -99.200 -91.000 TYR 380 0.840 99.522 39.547 13.266 -99.200 -91.000 HIS 387 0.900 95.273 47.256 11.824 -99.200 -91.000 HIS 391 0.900 96.035 48.451 7.453 -99.200 -91.000 TYR 398 0.840 91.300 25.596 11.728 -99.200 -91.000 PHE 418 1.000 84.300 35.915 8.584 -99.200 -91.000 PHE 430 1.000 73.523 24.266 16.753 -99.200 -91.000 TRP 447 1.040 77.952 19.247 27.080 -99.200 -91.000 TRP6 447 1.020 75.620 18.971 27.315 -99.200 -91.000 HIS 450 0.900 82.889 17.027 22.071 -99.200 -91.000 PHE 454 1.000 83.304 21.706 29.074 -99.200 -91.000 PHE 461 1.000 92.694 21.876 35.265 -99.200 -91.000 PHE 464 1.000 83.276 17.705 28.207 -99.200 -91.000 PHE 465 1.000 83.123 10.904 32.576 -99.200 -91.000 TRP 472 1.040 73.682 14.215 10.997 -99.200 -91.000 TRP6 472 1.020 73.526 15.366 13.048 -99.200 -91.000 TRP 478 1.040 89.916 15.797 20.419 -99.200 -91.000 TRP6 478 1.020 90.390 13.546 19.880 -99.200 -91.000 TYR 490 0.840 103.925 18.192 14.467 -99.200 -91.000 HIS 493 0.900 97.292 8.430 16.239 -99.200 -91.000 TYR 494 0.840 97.100 13.895 20.548 -99.200 -91.000 TRP 501 1.040 94.217 16.115 31.741 -99.200 -91.000 TRP6 501 1.020 93.581 18.383 31.600 -99.200 -91.000 HIS 506 0.900 103.524 13.122 31.754 -99.200 -91.000 PHE 511 1.000 97.124 23.822 33.891 -99.200 -91.000 TYR 512 0.840 103.096 15.020 36.671 -99.200 -91.000 TYR 516 0.840 90.990 12.380 31.119 -99.200 -91.000 PHE 524 1.000 85.093 22.846 41.152 -99.200 -91.000 TRP 527 1.040 94.269 26.232 37.006 -99.200 -91.000 TRP6 527 1.020 95.498 28.237 37.326 -99.200 -91.000 TYR 541 0.840 93.739 30.277 50.813 -99.200 -91.000 PHE 543 1.000 97.084 35.595 44.218 -99.200 -91.000 PHE 547 1.000 99.372 39.315 47.031 -99.200 -91.000 PHE 556 1.000 98.004 49.220 47.711 -99.200 -91.000 PHE 557 1.000 96.156 51.856 37.694 -99.200 -91.000 TRP 561 1.040 84.499 58.776 36.871 -99.200 -91.000 TRP6 561 1.020 83.363 60.715 36.170 -99.200 -91.000 TYR 572 0.840 71.522 60.370 19.800 -99.200 -91.000 HIS 584 0.900 68.308 35.451 26.355 -99.200 -91.000 TYR 585 0.840 75.604 30.921 27.722 -99.200 -91.000 TYR 606 0.840 60.341 41.187 26.620 -99.200 -91.000 TRP 626 1.040 61.343 52.450 15.512 -99.200 -91.000 TRP6 626 1.020 62.863 51.017 14.403 -99.200 -91.000 HIS 628 0.900 65.285 56.525 16.981 -99.200 -91.000 TYR 650 0.840 70.664 49.055 32.800 -99.200 -91.000 TYR 653 0.840 76.347 39.767 23.279 -99.200 -91.000 TRP 655 1.040 67.697 39.006 22.118 -99.200 -91.000 TRP6 655 1.020 66.250 37.144 22.096 -99.200 -91.000 TRP 656 1.040 71.336 34.538 16.635 -99.200 -91.000 TRP6 656 1.020 71.649 32.555 15.377 -99.200 -91.000 TYR 659 0.840 82.049 45.825 23.466 -99.200 -91.000 TYR 661 0.840 77.297 56.232 29.910 -99.200 -91.000 TYR 678 0.840 61.730 45.558 10.546 -99.200 -91.000 TYR 683 0.840 63.213 33.954 14.250 -99.200 -91.000