============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TRP 6 1.040 102.283 -2.895 71.807 -99.200 -91.000 TRP6 6 1.020 101.475 -1.949 69.790 -99.200 -91.000 TRP 7 1.040 97.692 -4.095 67.948 -99.200 -91.000 TRP6 7 1.020 97.753 -1.955 66.947 -99.200 -91.000 HIS 11 0.900 92.595 3.119 75.030 -99.200 -91.000 TRP 15 1.040 99.074 14.647 72.449 -99.200 -91.000 TRP6 15 1.020 97.223 13.291 71.900 -99.200 -91.000 PHE 22 1.000 102.392 19.040 72.235 -99.200 -91.000 PHE 26 1.000 98.622 10.260 63.003 -99.200 -91.000 TRP 27 1.040 101.216 2.735 67.047 -99.200 -91.000 TRP6 27 1.020 101.366 4.361 68.727 -99.200 -91.000 TRP 28 1.040 94.604 0.034 60.328 -99.200 -91.000 TRP6 28 1.020 95.223 -1.571 58.704 -99.200 -91.000 TYR 37 0.840 98.781 -16.222 56.839 -99.200 -91.000 TRP 44 1.040 98.878 5.579 50.590 -99.200 -91.000 TRP6 44 1.020 101.083 6.293 50.122 -99.200 -91.000 TYR 46 0.840 93.226 13.258 52.494 -99.200 -91.000 TRP 64 1.040 100.043 -1.894 58.258 -99.200 -91.000 TRP6 64 1.020 101.269 -1.425 56.279 -99.200 -91.000 TRP 66 1.040 103.937 8.877 58.906 -99.200 -91.000 TRP6 66 1.020 102.576 10.798 58.987 -99.200 -91.000 TRP 74 1.040 97.019 21.122 62.809 -99.200 -91.000 TRP6 74 1.020 95.813 19.126 62.383 -99.200 -91.000 TYR 78 0.840 93.445 10.744 62.665 -99.200 -91.000 PHE 80 1.000 94.970 6.042 60.584 -99.200 -91.000 PHE 89 1.000 99.326 9.752 46.038 -99.200 -91.000 TRP 103 1.040 95.853 12.806 48.176 -99.200 -91.000 TRP6 103 1.020 96.469 11.198 49.799 -99.200 -91.000 TRP 120 1.040 82.868 13.508 61.995 -99.200 -91.000 TRP6 120 1.020 84.807 14.033 63.228 -99.200 -91.000 HIS 126 0.900 86.736 11.482 53.820 -99.200 -91.000 TRP 141 1.040 81.676 22.132 69.853 -99.200 -91.000 TRP6 141 1.020 80.438 20.347 68.934 -99.200 -91.000 TRP 156 1.040 59.478 21.372 54.347 -99.200 -91.000 TRP6 156 1.020 61.392 22.584 53.667 -99.200 -91.000 TRP 168 1.040 66.906 15.764 63.472 -99.200 -91.000 TRP6 168 1.020 67.788 15.574 61.279 -99.200 -91.000 PHE 170 1.000 68.118 20.845 71.475 -99.200 -91.000 PHE 187 1.000 79.056 16.864 60.272 -99.200 -91.000 TRP 188 1.040 76.163 21.576 61.814 -99.200 -91.000 TRP6 188 1.020 78.395 21.265 62.511 -99.200 -91.000 TRP 194 1.040 70.670 16.912 69.366 -99.200 -91.000 TRP6 194 1.020 69.867 18.365 67.678 -99.200 -91.000 HIS 202 0.900 73.245 25.017 83.659 -99.200 -91.000 TYR 211 0.840 69.681 26.653 68.954 -99.200 -91.000 HIS 221 0.900 67.519 15.810 46.335 -99.200 -91.000 HIS 224 0.900 70.507 20.237 41.004 -99.200 -91.000 PHE 232 1.000 66.740 25.407 51.113 -99.200 -91.000 TRP 233 1.040 67.718 30.124 51.183 -99.200 -91.000 TRP6 233 1.020 68.036 29.805 53.501 -99.200 -91.000 PHE 250 1.000 60.284 31.129 64.268 -99.200 -91.000 PHE 264 1.000 77.735 24.066 46.818 -99.200 -91.000 TYR 271 0.840 69.954 33.525 46.813 -99.200 -91.000 HIS 275 0.900 68.794 37.555 46.585 -99.200 -91.000 TRP 276 1.040 63.439 36.359 50.505 -99.200 -91.000 TRP6 276 1.020 64.982 34.884 49.480 -99.200 -91.000 PHE 280 1.000 65.708 33.522 56.837 -99.200 -91.000 TYR 290 0.840 80.476 33.611 50.127 -99.200 -91.000 TRP 291 1.040 83.728 27.732 44.990 -99.200 -91.000 TRP6 291 1.020 82.396 26.264 43.699 -99.200 -91.000 TRP 292 1.040 77.411 27.288 42.624 -99.200 -91.000 TRP6 292 1.020 75.609 28.623 41.833 -99.200 -91.000 HIS 294 0.900 81.836 31.739 37.126 -99.200 -91.000 TYR 336 0.840 86.279 42.385 55.652 -99.200 -91.000 HIS 340 0.900 85.296 50.188 52.670 -99.200 -91.000 PHE 347 1.000 80.334 40.157 65.330 -99.200 -91.000 TRP 348 1.040 88.289 38.752 58.123 -99.200 -91.000 TRP6 348 1.020 87.683 37.990 55.974 -99.200 -91.000 HIS 355 0.900 85.560 23.153 52.796 -99.200 -91.000 TRP 360 1.040 83.955 24.773 58.730 -99.200 -91.000 TRP6 360 1.020 83.353 23.359 56.945 -99.200 -91.000 TRP 371 1.040 70.971 34.770 68.408 -99.200 -91.000 TRP6 371 1.020 70.892 32.404 68.599 -99.200 -91.000 PHE 375 1.000 73.317 36.848 76.327 -99.200 -91.000 HIS 376 0.900 73.415 45.717 75.632 -99.200 -91.000