============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 6 0.900 121.657 55.087 71.836 -99.200 -91.000 TYR 9 0.840 119.734 55.100 65.868 -99.200 -91.000 TYR 11 0.840 113.120 62.256 70.786 -99.200 -91.000 PHE 37 1.000 94.814 57.830 70.427 -99.200 -91.000 PHE 42 1.000 109.455 56.487 72.007 -99.200 -91.000 PHE 44 1.000 113.718 55.301 76.210 -99.200 -91.000 PHE 60 1.000 118.163 73.711 82.632 -99.200 -91.000 TRP 70 1.040 107.928 72.766 91.750 -99.200 -91.000 TRP6 70 1.020 106.505 72.617 89.866 -99.200 -91.000 PHE 71 1.000 106.661 67.261 88.111 -99.200 -91.000 TRP 89 1.040 106.203 73.350 84.899 -99.200 -91.000 TRP6 89 1.020 104.155 72.917 83.779 -99.200 -91.000 PHE 97 1.000 98.253 79.278 79.815 -99.200 -91.000 HIS 105 0.900 91.538 82.527 91.430 -99.200 -91.000 TYR 115 0.840 102.301 67.314 85.696 -99.200 -91.000 PHE 117 1.000 96.814 69.814 96.179 -99.200 -91.000 TRP 119 1.040 102.630 62.807 90.933 -99.200 -91.000 TRP6 119 1.020 104.920 62.718 90.354 -99.200 -91.000 HIS 121 0.900 99.925 67.274 100.121 -99.200 -91.000 PHE 122 1.000 93.151 62.153 93.383 -99.200 -91.000 TYR 126 0.840 96.099 74.725 94.900 -99.200 -91.000 TYR 133 0.840 97.519 72.690 99.971 -99.200 -91.000 TRP 162 1.040 92.540 62.627 84.272 -99.200 -91.000 TRP6 162 1.020 93.287 64.261 82.731 -99.200 -91.000 HIS 176 0.900 104.289 64.177 84.057 -99.200 -91.000 PHE 178 1.000 98.356 55.380 84.243 -99.200 -91.000 PHE 181 1.000 106.732 53.675 90.034 -99.200 -91.000 PHE 182 1.000 105.730 43.129 87.337 -99.200 -91.000 TYR 202 0.840 98.119 56.946 77.971 -99.200 -91.000 PHE 214 1.000 113.294 69.348 80.372 -99.200 -91.000 TYR 219 0.840 106.803 59.891 85.017 -99.200 -91.000 HIS 224 0.900 118.250 54.961 87.595 -99.200 -91.000 HIS 235 0.900 114.514 44.667 83.972 -99.200 -91.000 PHE 237 1.000 109.931 55.782 81.354 -99.200 -91.000 HIS 245 0.900 101.420 67.020 70.539 -99.200 -91.000 TYR 247 0.840 103.206 72.069 69.887 -99.200 -91.000 HIS 250 0.900 108.801 72.367 68.845 -99.200 -91.000 PHE 265 1.000 119.998 56.588 76.175 -99.200 -91.000 TRP 270 1.040 121.473 57.131 93.929 -99.200 -91.000 TRP6 270 1.020 119.976 58.792 93.137 -99.200 -91.000 PHE 283 1.000 116.432 60.526 96.420 -99.200 -91.000 PHE 288 1.000 118.586 63.286 91.462 -99.200 -91.000 TYR 293 0.840 123.866 64.523 78.480 -99.200 -91.000 TRP 296 1.040 125.646 64.364 68.326 -99.200 -91.000 TRP6 296 1.020 127.414 64.689 66.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================