============================================================================= 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 1 1.000 20.072 40.661 -0.974 -99.200 -91.000 TRP 17 1.040 30.040 53.914 10.752 -99.200 -91.000 TRP6 17 1.020 29.981 51.525 10.734 -99.200 -91.000 PHE 21 1.000 34.539 56.050 14.334 -99.200 -91.000 HIS 27 0.900 39.564 57.601 15.718 -99.200 -91.000 TYR 37 0.840 56.511 54.754 20.184 -99.200 -91.000 PHE 57 1.000 53.130 46.272 50.285 -99.200 -91.000 TRP 65 1.040 53.419 23.757 38.985 -99.200 -91.000 TRP6 65 1.020 52.790 21.729 40.042 -99.200 -91.000 PHE 67 1.000 60.894 27.579 40.777 -99.200 -91.000 PHE 86 1.000 66.879 23.806 52.448 -99.200 -91.000 TYR 92 0.840 62.690 14.266 45.103 -99.200 -91.000 PHE 94 1.000 60.187 19.953 34.928 -99.200 -91.000 PHE 95 1.000 62.848 11.937 36.538 -99.200 -91.000 TYR 96 0.840 60.474 11.045 41.558 -99.200 -91.000 TYR 104 0.840 45.569 11.470 35.874 -99.200 -91.000 PHE 105 1.000 48.165 10.681 26.641 -99.200 -91.000 TYR 124 0.840 41.696 19.490 27.813 -99.200 -91.000 TYR 136 0.840 49.390 23.517 48.252 -99.200 -91.000 PHE 139 1.000 53.983 20.956 47.099 -99.200 -91.000 TYR 146 0.840 57.389 10.280 43.414 -99.200 -91.000 TYR 154 0.840 67.128 15.559 40.701 -99.200 -91.000 TYR 159 0.840 68.166 22.866 26.351 -99.200 -91.000 TRP 167 1.040 62.285 15.569 28.548 -99.200 -91.000 TRP6 167 1.020 62.223 15.965 30.892 -99.200 -91.000 PHE 178 1.000 54.522 4.836 23.867 -99.200 -91.000 PHE 208 1.000 63.147 5.794 34.573 -99.200 -91.000 PHE 214 1.000 65.609 14.555 26.283 -99.200 -91.000 PHE 226 1.000 68.229 13.580 52.300 -99.200 -91.000 TRP 228 1.040 72.042 19.003 52.640 -99.200 -91.000 TRP6 228 1.020 70.656 20.349 54.039 -99.200 -91.000 TYR 230 0.840 72.947 21.514 57.725 -99.200 -91.000 HIS 238 0.900 75.472 21.860 62.359 -99.200 -91.000 PHE 247 1.000 65.145 18.094 54.236 -99.200 -91.000 TYR 251 0.840 65.583 17.322 59.571 -99.200 -91.000 HIS 268 0.900 30.493 27.203 38.907 -99.200 -91.000 TYR 270 0.840 30.351 33.921 45.882 -99.200 -91.000 TYR 290 0.840 39.994 25.054 42.472 -99.200 -91.000 PHE 313 1.000 49.821 27.763 45.031 -99.200 -91.000 PHE 314 1.000 48.578 35.767 44.111 -99.200 -91.000 HIS 317 0.900 43.891 36.199 32.342 -99.200 -91.000 PHE 321 1.000 43.505 45.173 32.973 -99.200 -91.000 TRP 334 1.040 49.081 49.643 30.871 -99.200 -91.000 TRP6 334 1.020 48.974 48.061 32.645 -99.200 -91.000 TYR 336 0.840 44.412 49.870 26.961 -99.200 -91.000 TYR 341 0.840 39.817 48.042 24.903 -99.200 -91.000 TYR 353 0.840 29.932 34.926 26.847 -99.200 -91.000 HIS 354 0.900 38.846 30.741 25.292 -99.200 -91.000 HIS 360 0.900 52.834 33.393 37.328 -99.200 -91.000 HIS 368 0.900 49.416 50.058 54.619 -99.200 -91.000 TYR 379 0.840 45.847 41.684 49.092 -99.200 -91.000 TRP 385 1.040 58.227 34.985 36.142 -99.200 -91.000 TRP6 385 1.020 56.474 36.523 35.675 -99.200 -91.000 TYR 395 0.840 55.597 41.655 39.323 -99.200 -91.000 TYR 401 0.840 45.816 41.875 38.971 -99.200 -91.000 PHE 402 1.000 42.705 38.537 46.740 -99.200 -91.000 TYR 405 0.840 41.266 40.923 35.272 -99.200 -91.000 PHE 407 1.000 40.363 34.051 38.207 -99.200 -91.000 PHE 424 1.000 37.722 22.523 52.114 -99.200 -91.000 TRP 437 1.040 36.316 21.561 28.609 -99.200 -91.000 TRP6 437 1.020 35.803 19.354 27.915 -99.200 -91.000