============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. HIS 25 0.900 28.830 52.412 16.465 -99.200 -91.000 TYR 34 0.840 12.515 55.046 0.585 -99.200 -91.000 TRP 37 1.040 17.083 61.697 2.383 -99.200 -91.000 TRP6 37 1.020 18.573 62.672 3.946 -99.200 -91.000 PHE 40 1.000 5.631 62.345 5.044 -99.200 -91.000 HIS 42 0.900 16.257 66.116 1.418 -99.200 -91.000 TRP 49 1.040 16.348 76.443 -0.249 -99.200 -91.000 TRP6 49 1.020 14.627 74.827 -0.459 -99.200 -91.000 PHE 50 1.000 18.143 81.350 6.181 -99.200 -91.000 PHE 55 1.000 18.038 63.545 9.513 -99.200 -91.000 HIS 61 0.900 24.304 54.975 17.771 -99.200 -91.000 TYR 66 0.840 28.672 59.612 6.801 -99.200 -91.000 HIS 70 0.900 26.389 57.217 -3.597 -99.200 -91.000 TYR 74 0.840 21.834 66.047 0.161 -99.200 -91.000 PHE 83 1.000 31.465 54.456 8.420 -99.200 -91.000 TRP 86 1.040 44.659 61.176 7.333 -99.200 -91.000 TRP6 86 1.020 44.802 62.217 9.451 -99.200 -91.000 HIS 93 0.900 30.367 58.665 16.477 -99.200 -91.000 TYR 96 0.840 27.997 73.261 10.114 -99.200 -91.000 HIS 98 0.900 35.376 68.390 8.999 -99.200 -91.000 HIS 123 0.900 13.899 85.912 16.665 -99.200 -91.000 TYR 128 0.840 14.733 88.808 8.546 -99.200 -91.000 TYR 133 0.840 6.307 88.754 -0.992 -99.200 -91.000 HIS 138 0.900 13.551 75.391 8.166 -99.200 -91.000 TYR 139 0.840 6.848 71.355 9.163 -99.200 -91.000 TYR 141 0.840 11.044 66.682 9.107 -99.200 -91.000 HIS 162 0.900 7.149 77.998 28.596 -99.200 -91.000 TYR 172 0.840 12.350 56.241 21.454 -99.200 -91.000 PHE 187 1.000 14.235 54.407 29.139 -99.200 -91.000 TYR 195 0.840 9.899 63.328 24.799 -99.200 -91.000 TYR 198 0.840 9.602 66.454 29.063 -99.200 -91.000 TRP 200 1.040 7.846 67.469 23.219 -99.200 -91.000 TRP6 200 1.020 9.324 67.115 21.400 -99.200 -91.000 PHE 239 1.000 13.761 43.081 9.349 -99.200 -91.000 HIS 251 0.900 25.405 50.429 19.574 -99.200 -91.000 TYR 267 0.840 18.870 42.761 4.801 -99.200 -91.000 TRP 269 1.040 22.269 43.016 -1.850 -99.200 -91.000 TRP6 269 1.020 21.167 45.029 -2.372 -99.200 -91.000 PHE 275 1.000 31.385 49.298 -0.220 -99.200 -91.000 HIS 276 0.900 24.065 46.197 -7.544 -99.200 -91.000 TYR 282 0.840 22.911 55.415 -7.625 -99.200 -91.000 PHE 285 1.000 16.990 57.140 -2.130 -99.200 -91.000 TRP 300 1.040 12.664 80.041 -0.165 -99.200 -91.000 TRP6 300 1.020 14.833 80.969 -0.177 -99.200 -91.000 TYR 306 0.840 11.067 89.133 1.928 -99.200 -91.000 TYR 310 0.840 7.116 93.705 2.403 -99.200 -91.000 TRP 328 1.040 28.937 96.275 14.496 -99.200 -91.000 TRP6 328 1.020 29.234 95.684 16.772 -99.200 -91.000 TYR 335 0.840 31.543 101.505 30.782 -99.200 -91.000 PHE 361 1.000 23.136 90.531 20.681 -99.200 -91.000 PHE 362 1.000 16.242 84.106 19.162 -99.200 -91.000 TYR 375 0.840 14.448 91.134 29.527 -99.200 -91.000 PHE 381 1.000 11.625 82.324 20.300 -99.200 -91.000 TYR 386 0.840 6.866 80.774 17.881 -99.200 -91.000 TRP 392 1.040 12.187 85.288 29.614 -99.200 -91.000 TRP6 392 1.020 11.974 85.934 31.868 -99.200 -91.000 TYR 393 0.840 18.198 79.509 25.998 -99.200 -91.000 PHE 398 1.000 24.762 68.946 27.886 -99.200 -91.000 HIS 408 0.900 17.418 78.564 10.300 -99.200 -91.000 TYR 414 0.840 22.581 87.545 24.453 -99.200 -91.000 PHE 418 1.000 24.757 82.955 39.337 -99.200 -91.000 PHE 419 1.000 34.204 81.214 34.280 -99.200 -91.000 PHE 421 1.000 25.516 77.189 38.876 -99.200 -91.000 TYR 424 0.840 24.897 72.112 36.619 -99.200 -91.000 TYR 440 0.840 29.353 79.355 25.233 -99.200 -91.000 PHE 442 1.000 30.162 80.561 30.354 -99.200 -91.000 HIS 444 0.900 27.063 86.905 39.578 -99.200 -91.000 HIS 456 0.900 25.919 78.895 44.074 -99.200 -91.000 TRP 485 1.040 29.228 91.657 25.113 -99.200 -91.000 TRP6 485 1.020 27.992 90.083 23.828 -99.200 -91.000 TYR 516 0.840 38.387 95.844 17.514 -99.200 -91.000 TYR 524 0.840 46.180 96.133 26.931 -99.200 -91.000 PHE 571 1.000 51.019 87.431 24.429 -99.200 -91.000 TYR 578 0.840 51.490 92.340 20.571 -99.200 -91.000 PHE 591 1.000 53.599 87.579 42.089 -99.200 -91.000 PHE 598 1.000 46.982 72.418 34.691 -99.200 -91.000 TRP 600 1.040 47.826 82.280 35.204 -99.200 -91.000 TRP6 600 1.020 47.997 84.206 33.863 -99.200 -91.000 HIS 601 0.900 53.247 77.517 36.766 -99.200 -91.000 TYR 603 0.840 51.210 83.120 28.733 -99.200 -91.000 PHE 616 1.000 36.797 72.819 45.083 -99.200 -91.000 TYR 628 0.840 40.544 81.884 49.608 -99.200 -91.000 PHE 630 1.000 44.167 86.595 44.501 -99.200 -91.000