============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 -21.829 89.664 28.701 -99.200 -91.000 TYR 4 0.840 -22.230 93.785 25.217 -99.200 -91.000 TYR 10 0.840 -11.370 92.776 41.024 -99.200 -91.000 TYR 17 0.840 -16.517 80.281 38.976 -99.200 -91.000 TYR 32 0.840 5.131 78.317 16.991 -99.200 -91.000 TYR 44 0.840 -9.733 76.177 28.181 -99.200 -91.000 TYR 47 0.840 -17.140 68.854 29.458 -99.200 -91.000 TYR 49 0.840 -12.204 71.776 19.280 -99.200 -91.000 TYR 55 0.840 -15.678 75.632 19.581 -99.200 -91.000 PHE 58 1.000 -8.013 86.742 25.484 -99.200 -91.000 TYR 59 0.840 -4.149 83.456 18.762 -99.200 -91.000 HIS 62 0.900 5.432 84.960 28.527 -99.200 -91.000 PHE 72 1.000 -3.938 77.707 29.718 -99.200 -91.000 HIS 84 0.900 -15.011 75.392 38.521 -99.200 -91.000 PHE 101 1.000 7.449 88.369 26.563 -99.200 -91.000 PHE 111 1.000 3.830 86.520 19.982 -99.200 -91.000 TYR 112 0.840 4.701 93.816 15.259 -99.200 -91.000 PHE 115 1.000 -1.429 87.095 16.971 -99.200 -91.000 PHE 122 1.000 1.478 74.840 15.132 -99.200 -91.000 TYR 127 0.840 -5.831 72.732 18.200 -99.200 -91.000 TYR 130 0.840 -17.034 82.055 14.294 -99.200 -91.000 HIS 145 0.900 -16.481 86.065 14.397 -99.200 -91.000 PHE 148 1.000 -1.678 88.943 21.558 -99.200 -91.000 PHE 151 1.000 0.675 90.721 35.035 -99.200 -91.000 TRP 159 1.040 -1.185 98.784 25.362 -99.200 -91.000 TRP6 159 1.020 -3.285 99.779 24.984 -99.200 -91.000 TYR 160 0.840 5.226 98.153 20.327 -99.200 -91.000 TYR 168 0.840 -3.627 88.858 9.687 -99.200 -91.000 TYR 171 0.840 -14.394 91.761 20.374 -99.200 -91.000 PHE 172 1.000 -6.720 94.631 19.361 -99.200 -91.000 TYR 179 0.840 1.764 101.846 21.210 -99.200 -91.000 TRP 180 1.040 6.484 100.744 27.794 -99.200 -91.000 TRP6 180 1.020 8.191 99.350 28.591 -99.200 -91.000 TYR 181 0.840 5.667 104.648 17.729 -99.200 -91.000 TYR 206 0.840 -11.516 100.703 16.415 -99.200 -91.000 PHE 207 1.000 -16.008 96.062 19.548 -99.200 -91.000 PHE 209 1.000 -13.353 95.006 30.041 -99.200 -91.000 TYR 219 0.840 -4.351 104.224 37.975 -99.200 -91.000 HIS 234 0.900 -9.399 107.915 15.746 -99.200 -91.000 PHE 235 1.000 -9.759 103.777 20.989 -99.200 -91.000 TYR 237 0.840 -14.183 104.593 29.593 -99.200 -91.000 PHE 241 1.000 -16.264 96.360 24.819 -99.200 -91.000 PHE 246 1.000 -10.305 103.246 25.737 -99.200 -91.000 TYR 247 0.840 -15.320 99.789 31.850 -99.200 -91.000 PHE 248 1.000 -7.341 101.812 33.080 -99.200 -91.000 HIS 256 0.900 2.822 94.246 37.418 -99.200 -91.000 TRP 257 1.040 0.197 87.188 42.688 -99.200 -91.000 TRP6 257 1.020 -1.481 86.760 44.298 -99.200 -91.000 TRP 258 1.040 0.228 86.013 35.624 -99.200 -91.000 TRP6 258 1.020 -1.453 86.297 34.011 -99.200 -91.000 TYR 260 0.840 -5.113 91.035 44.166 -99.200 -91.000 HIS 263 0.900 -9.807 86.399 40.666 -99.200 -91.000 TYR 264 0.840 -7.124 92.904 37.054 -99.200 -91.000 TYR 266 0.840 -15.426 85.258 36.683 -99.200 -91.000 TYR 271 0.840