============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 1 0.840 60.083 117.225 27.013 -99.200 -91.000 TYR 8 0.840 52.893 112.009 43.022 -99.200 -91.000 HIS 14 0.900 51.028 109.975 55.029 -99.200 -91.000 HIS 16 0.900 47.076 109.230 54.352 -99.200 -91.000 TRP 17 1.040 53.435 103.380 52.587 -99.200 -91.000 TRP6 17 1.020 52.806 102.981 50.334 -99.200 -91.000 PHE 27 1.000 63.045 93.006 50.828 -99.200 -91.000 TYR 31 0.840 62.970 81.009 37.428 -99.200 -91.000 HIS 41 0.900 66.817 79.746 25.938 -99.200 -91.000 PHE 49 1.000 73.493 93.108 28.393 -99.200 -91.000 HIS 63 0.900 80.450 82.372 26.835 -99.200 -91.000 TYR 68 0.840 71.860 84.038 32.623 -99.200 -91.000 TYR 70 0.840 74.647 78.966 42.304 -99.200 -91.000 TRP 77 1.040 64.945 75.155 44.254 -99.200 -91.000 TRP6 77 1.020 62.615 74.960 44.570 -99.200 -91.000 PHE 83 1.000 63.022 87.506 50.099 -99.200 -91.000 PHE 93 1.000 59.373 92.930 38.559 -99.200 -91.000 HIS 112 0.900 57.124 84.552 47.946 -99.200 -91.000 HIS 117 0.900 61.716 90.553 33.757 -99.200 -91.000 TYR 119 0.840 57.709 83.417 24.586 -99.200 -91.000 TRP 121 1.040 66.006 89.142 31.258 -99.200 -91.000 TRP6 121 1.020 68.374 89.109 31.382 -99.200 -91.000 TYR 124 0.840 60.577 92.122 24.357 -99.200 -91.000 TYR 126 0.840 67.282 99.389 18.139 -99.200 -91.000 HIS 134 0.900 58.293 87.836 21.767 -99.200 -91.000 TRP 152 1.040 54.879 94.015 30.811 -99.200 -91.000 TRP6 152 1.020 54.358 92.028 29.624 -99.200 -91.000 TYR 153 0.840 61.155 95.557 35.186 -99.200 -91.000 PHE 170 1.000 49.472 93.177 32.191 -99.200 -91.000 TYR 172 0.840 52.192 95.815 39.513 -99.200 -91.000 TYR 177 0.840 63.959 101.512 35.568 -99.200 -91.000 TYR 183 0.840 54.204 107.919 37.788 -99.200 -91.000 TRP 184 1.040 46.260 107.166 39.912 -99.200 -91.000 TRP6 184 1.020 45.568 104.916 39.708 -99.200 -91.000 HIS 194 0.900 49.088 100.774 33.529 -99.200 -91.000 TYR 199 0.840 62.819 96.490 39.504 -99.200 -91.000 PHE 207 1.000 76.160 91.995 45.352 -99.200 -91.000 PHE 213 1.000 75.858 97.539 45.585 -99.200 -91.000 PHE 219 1.000 72.258 94.358 47.643 -99.200 -91.000 PHE 220 1.000 73.285 96.005 56.663 -99.200 -91.000 TYR 222 0.840 73.084 102.023 46.948 -99.200 -91.000 PHE 227 1.000 64.232 100.662 57.107 -99.200 -91.000 TYR 231 0.840 61.451 103.757 60.268 -99.200 -91.000 HIS 245 0.900 68.569 90.488 38.745 -99.200 -91.000 PHE 260 1.000 67.275 96.481 53.633 -99.200 -91.000 TYR 263 0.840 68.917 98.779 59.783 -99.200 -91.000 HIS 267 0.900 64.663 100.120 61.694 -99.200 -91.000 TRP 271 1.040 52.242 96.754 53.743 -99.200 -91.000 TRP6 271 1.020 51.328 97.708 51.774 -99.200 -91.000 PHE 272 1.000 59.446 93.817 55.990 -99.200 -91.000 HIS 281 0.900 47.216 101.761 50.655 -99.200 -91.000 TRP 282 1.040 48.438 105.425 44.301 -99.200 -91.000 TRP6 282 1.020 49.873 106.002 46.093 -99.200 -91.000 HIS 283 0.900 44.137 100.398 40.487 -99.200 -91.000 HIS 286 0.900 46.848 107.621 48.089 -99.200 -91.000 PHE 288 1.000 43.082 109.478 36.137 -99.200 -91.000