============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 6 1.000 11.206 8.137 19.420 -99.200 -91.000 TYR 10 0.840 16.490 -3.967 15.253 -99.200 -91.000 TYR 26 0.840 -1.576 3.144 7.862 -99.200 -91.000 TRP 36 1.040 -3.858 -2.992 -6.403 -99.200 -91.000 TRP6 36 1.020 -1.936 -3.315 -5.084 -99.200 -91.000 PHE 46 1.000 -4.205 -0.227 -2.180 -99.200 -91.000 PHE 60 1.000 9.953 10.097 -12.145 -99.200 -91.000 PHE 61 1.000 14.949 4.013 -6.432 -99.200 -91.000 PHE 66 1.000 10.019 13.153 1.211 -99.200 -91.000 PHE 68 1.000 11.112 14.034 -8.864 -99.200 -91.000 TRP 95 1.040 3.221 -2.849 -17.030 -99.200 -91.000 TRP6 95 1.020 2.367 -1.446 -15.343 -99.200 -91.000 TYR 106 0.840 5.082 9.750 -17.244 -99.200 -91.000 PHE 108 1.000 -4.663 3.940 -19.470 -99.200 -91.000 TYR 110 0.840 0.906 13.012 -17.339 -99.200 -91.000 TYR 118 0.840 -9.910 6.563 -18.045 -99.200 -91.000 TRP 123 1.040 -7.893 19.228 -13.564 -99.200 -91.000 TRP6 123 1.020 -6.577 18.905 -15.504 -99.200 -91.000 TYR 136 0.840 -7.138 13.503 -22.846 -99.200 -91.000 HIS 137 0.900 -10.038 18.147 -16.671 -99.200 -91.000 PHE 149 1.000 3.929 8.822 -26.243 -99.200 -91.000 PHE 162 1.000 6.300 20.524 -17.304 -99.200 -91.000 TYR 176 0.840 3.695 23.054 -10.591 -99.200 -91.000 PHE 177 1.000 7.697 16.087 -13.096 -99.200 -91.000 TYR 184 0.840 -3.717 1.768 -23.864 -99.200 -91.000 TYR 186 0.840 -4.234 -6.645 -16.154 -99.200 -91.000 PHE 211 1.000 8.241 -8.709 -1.494 -99.200 -91.000 TYR 224 0.840 2.096 -6.222 -1.131 -99.200 -91.000 TYR 229 0.840 7.813 -11.659 -15.397 -99.200 -91.000 TYR 230 0.840 12.179 -4.403 -8.038 -99.200 -91.000 TRP 231 1.040 13.233 -1.661 -11.451 -99.200 -91.000 TRP6 231 1.020 14.999 -0.722 -10.181 -99.200 -91.000 TYR 242 0.840 1.564 -2.628 5.049 -99.200 -91.000 TYR 259 0.840 -0.647 -7.324 12.612 -99.200 -91.000 TYR 270 0.840 6.909 6.434 23.090 -99.200 -91.000 TYR 279 0.840 7.186 -5.790 18.893 -99.200 -91.000 TYR 288 0.840 2.020 18.130 13.038 -99.200 -91.000 TYR 293 0.840 -2.955 29.558 11.289 -99.200 -91.000 TYR 294 0.840 -0.621 36.020 17.248 -99.200 -91.000 HIS 298 0.900 -12.623 41.426 4.952 -99.200 -91.000 TYR 299 0.840 -10.507 34.351 0.825 -99.200 -91.000 TYR 325 0.840 10.374 36.344 21.298 -99.200 -91.000 PHE 336 1.000 1.421 18.383 29.847 -99.200 -91.000 PHE 352 1.000 10.151 19.222 3.091 -99.200 -91.000 PHE 355 1.000 13.264 22.921 -0.737 -99.200 -91.000 TYR 363 0.840 8.246 34.213 17.936 -99.200 -91.000 TRP 380 1.040 -0.982 47.109 24.210 -99.200 -91.000 TRP6 380 1.020 -3.276 47.093 24.686 -99.200 -91.000 TYR 388 0.840 -5.210 39.681 33.679 -99.200 -91.000 TYR 400 0.840 -5.394 29.034 22.826 -99.200 -91.000 TYR 416 0.840 0.974 26.659 24.854 -99.200 -91.000 TRP 420 1.040 -0.044 33.782 25.893 -99.200 -91.000 TRP6 420 1.020 -1.458 32.244 24.796 -99.200 -91.000 TYR 430 0.840 -15.659 30.593 19.812 -99.200 -91.000 PHE 437 1.000 -10.381 18.732 12.176 -99.200 -91.000 TRP 440 1.040 -9.780 25.361 14.558 -99.200 -91.000 TRP6 440 1.020 -8.611 24.576 12.658 -99.200 -91.000 HIS 443 0.900 -15.835 30.410 14.700 -99.200 -91.000 TRP 453 1.040 -11.115 33.332 15.089 -99.200 -91.000 TRP6 453 1.020 -8.826 33.181 14.534 -99.200 -91.000 TRP 460 1.040 -1.585 23.866 7.985 -99.200 -91.000 TRP6 460 1.020 -3.564 23.887 6.730 -99.200 -91.000 PHE 472 1.000 1.364 29.970 6.554 -99.200 -91.000 TYR 478 0.840 -7.109 25.193 3.267 -99.200 -91.000 PHE 480 1.000 -6.973 27.898 8.739 -99.200 -91.000 HIS 482 0.900 -9.151 35.704 7.337 -99.200 -91.000 PHE 483 1.000 0.272 36.387 6.580 -99.200 -91.000 TYR 505 0.840 17.109 33.564 -6.024 -99.200 -91.000 PHE 510 1.000 11.042 26.806 0.272 -99.200 -91.000 TYR 513 0.840 7.501 31.607 3.908 -99.200 -91.000 TYR 522 0.840 1.883 39.725 9.427 -99.200 -91.000 PHE 528 1.000 9.790 21.841 12.965 -99.200 -91.000 TYR 532 0.840 4.520 5.348 18.518 -99.200 -91.000 TYR 546 0.840 10.495 10.948 5.709 -99.200 -91.000 TRP 552 1.040 8.450 -1.931 0.652 -99.200 -91.000 TRP6 552 1.020 7.572 -2.705 2.711 -99.200 -91.000