============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 3 0.840 114.397 85.066 -12.834 -99.200 -91.000 TYR 7 0.840 117.710 79.132 -14.913 -99.200 -91.000 HIS 16 0.900 141.342 69.928 -17.686 -99.200 -91.000 TRP 23 1.040 151.214 62.412 -3.429 -99.200 -91.000 TRP6 23 1.020 151.087 63.612 -1.399 -99.200 -91.000 PHE 33 1.000 131.218 63.391 -19.208 -99.200 -91.000 TYR 34 0.840 133.970 70.620 -20.122 -99.200 -91.000 TYR 36 0.840 122.695 73.581 -21.940 -99.200 -91.000 TRP 37 1.040 118.868 70.152 -18.576 -99.200 -91.000 TRP6 37 1.020 118.542 70.660 -20.860 -99.200 -91.000 TYR 50 0.840 145.465 60.943 -6.738 -99.200 -91.000 PHE 59 1.000 136.464 52.170 -6.391 -99.200 -91.000 PHE 61 1.000 142.288 46.371 1.364 -99.200 -91.000 PHE 71 1.000 129.873 33.850 -4.831 -99.200 -91.000 HIS 78 0.900 119.021 26.375 -4.408 -99.200 -91.000 PHE 79 1.000 124.118 30.161 -4.824 -99.200 -91.000 PHE 84 1.000 120.829 38.704 -5.675 -99.200 -91.000 PHE 85 1.000 115.473 43.273 -10.246 -99.200 -91.000 PHE 88 1.000 120.219 43.603 -3.495 -99.200 -91.000 PHE 89 1.000 115.124 47.543 -1.262 -99.200 -91.000 TRP 90 1.040 111.661 41.518 2.636 -99.200 -91.000 TRP6 90 1.020 110.922 42.847 0.818 -99.200 -91.000 TYR 94 0.840 120.387 38.317 8.688 -99.200 -91.000 TYR 100 0.840 128.800 30.659 17.549 -99.200 -91.000 HIS 108 0.900 127.452 26.972 10.573 -99.200 -91.000 TRP 112 1.040 130.949 32.922 4.393 -99.200 -91.000 TRP6 112 1.020 132.949 33.145 3.168 -99.200 -91.000 TRP 113 1.040 128.207 40.746 10.190 -99.200 -91.000 TRP6 113 1.020 129.479 41.221 12.131 -99.200 -91.000 PHE 119 1.000 138.953 41.238 2.852 -99.200 -91.000 TRP 127 1.040 137.194 57.474 0.222 -99.200 -91.000 TRP6 127 1.020 137.455 57.003 -2.081 -99.200 -91.000 TRP 128 1.040 140.721 59.386 7.734 -99.200 -91.000 TRP6 128 1.020 143.005 59.743 8.229 -99.200 -91.000 TYR 132 0.840 146.311 63.332 6.750 -99.200 -91.000 HIS 143 0.900 140.525 72.565 8.743 -99.200 -91.000 TRP 146 1.040 142.135 65.601 11.488 -99.200 -91.000 TRP6 146 1.020 142.786 63.443 12.252 -99.200 -91.000 PHE 148 1.000 135.941 59.070 5.332 -99.200 -91.000 PHE 153 1.000 135.626 55.749 17.904 -99.200 -91.000 PHE 154 1.000 127.364 55.564 14.729 -99.200 -91.000 HIS 162 0.900 127.411 47.111 21.973 -99.200 -91.000 TRP 169 1.040 133.004 38.463 17.289 -99.200 -91.000 TRP6 169 1.020 133.689 40.622 16.619 -99.200 -91.000 PHE 175 1.000 128.505 43.963 6.246 -99.200 -91.000 TRP 178 1.040 113.128 45.683 3.550 -99.200 -91.000 TRP6 178 1.020 112.847 48.031 3.623 -99.200 -91.000 HIS 180 0.900 120.865 49.482 6.846 -99.200 -91.000 TRP 183 1.040 122.233 46.298 15.062 -99.200 -91.000 TRP6 183 1.020 122.791 48.591 15.330 -99.200 -91.000 PHE 187 1.000 122.783 48.199 19.994 -99.200 -91.000 TYR 191 0.840 122.033 47.031 24.659 -99.200 -91.000 PHE 194 1.000 120.320 53.158 21.498 -99.200 -91.000 TYR 195 0.840 112.099 57.580 20.321 -99.200 -91.000 TYR 196 0.840 112.478 57.583 27.907 -99.200 -91.000 TRP 199 1.040 126.258 60.746 25.425 -99.200 -91.000 TRP6 199 1.020 125.583 60.047 27.580 -99.200 -91.000 HIS 200 0.900 118.431 57.975 19.357 -99.200 -91.000 PHE 202 1.000 124.118 65.657 24.847 -99.200 -91.000 PHE 206 1.000 125.721 68.640 18.857 -99.200 -91.000 TYR 208 0.840 115.524 66.365 14.515 -99.200 -91.000 PHE 214 1.000 125.046 72.738 3.370 -99.200 -91.000 HIS 217 0.900 127.008 78.952 4.810 -99.200 -91.000 PHE 227 1.000 124.437 92.467 -2.388 -99.200 -91.000 PHE 249 1.000 118.241 87.169 7.535 -99.200 -91.000 TRP 250 1.040 121.936 84.686 9.536 -99.200 -91.000 TRP6 250 1.020 120.034 83.359 10.028 -99.200 -91.000 TRP 252 1.040 120.355 94.441 12.073 -99.200 -91.000 TRP6 252 1.020 120.084 95.586 10.022 -99.200 -91.000 PHE 256 1.000 123.456 84.035 18.504 -99.200 -91.000 HIS 264 0.900 131.849 78.366 5.505 -99.200 -91.000 TRP 266 1.040 129.052 78.868 15.084 -99.200 -91.000 TRP6 266 1.020 127.924 78.357 17.109 -99.200 -91.000 TRP 268 1.040 134.986 70.160 10.398 -99.200 -91.000 TRP6 268 1.020 135.933 69.723 12.512 -99.200 -91.000 PHE 269 1.000 130.896 71.757 18.320 -99.200 -91.000 PHE 270 1.000 125.309 72.855 15.795 -99.200 -91.000 PHE 288 1.000 131.125 51.424 31.620 -99.200 -91.000 TRP 292 1.040 120.728 53.701 26.875 -99.200 -91.000 TRP6 292 1.020 122.166 55.190 28.017 -99.200 -91.000 TYR 293 0.840 110.915 53.880 31.297 -99.200 -91.000 TRP 295 1.040 121.527 55.941 33.376 -99.200 -91.000 TRP6 295 1.020 121.341 58.109 32.434 -99.200 -91.000 HIS 299 0.900 120.989 58.701 37.269 -99.200 -91.000 TYR 305 0.840 103.168 60.001 29.529 -99.200 -91.000 TYR 308 0.840 91.839 56.461 27.387 -99.200 -91.000