============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 3 1.000 3.789 -0.390 135.256 -99.200 -91.000 PHE 11 1.000 2.977 -0.540 128.685 -99.200 -91.000 TYR 13 0.840 -0.925 7.372 126.009 -99.200 -91.000 TYR 20 0.840 -14.434 5.219 125.496 -99.200 -91.000 TYR 40 0.840 -21.837 3.972 117.282 -99.200 -91.000 PHE 42 1.000 -24.490 5.226 110.374 -99.200 -91.000 PHE 50 1.000 -13.085 11.784 114.286 -99.200 -91.000 PHE 63 1.000 -17.913 3.250 112.076 -99.200 -91.000 PHE 71 1.000 -16.034 9.351 111.302 -99.200 -91.000 PHE 84 1.000 -18.801 -4.287 105.405 -99.200 -91.000 TRP 92 1.040 -38.900 -3.292 98.081 -99.200 -91.000 TRP6 92 1.020 -39.661 -5.483 97.674 -99.200 -91.000 PHE 95 1.000 -28.339 -9.371 89.536 -99.200 -91.000 TRP 97 1.040 -25.875 -6.942 84.644 -99.200 -91.000 TRP6 97 1.020 -26.336 -5.560 86.505 -99.200 -91.000 TRP 103 1.040 -25.462 -5.232 79.485 -99.200 -91.000 TRP6 103 1.020 -25.705 -3.984 81.478 -99.200 -91.000 TYR 122 0.840 -29.173 -0.258 89.052 -99.200 -91.000 TRP 129 1.040 -37.950 6.724 86.543 -99.200 -91.000 TRP6 129 1.020 -37.735 4.643 87.637 -99.200 -91.000 PHE 132 1.000 -32.738 -0.969 82.340 -99.200 -91.000 HIS 147 0.900 -34.304 8.875 100.832 -99.200 -91.000 TYR 172 0.840 -16.528 4.230 102.526 -99.200 -91.000 PHE 174 1.000 -12.937 11.361 101.632 -99.200 -91.000 HIS 178 0.900 -9.335 21.560 99.423 -99.200 -91.000 HIS 179 0.900 -3.243 18.446 98.912 -99.200 -91.000 PHE 198 1.000 -12.084 12.240 96.849 -99.200 -91.000 TRP 205 1.040 -12.500 25.738 91.447 -99.200 -91.000 TRP6 205 1.020 -13.492 24.625 89.616 -99.200 -91.000 TYR 210 0.840 -4.219 11.649 93.328 -99.200 -91.000 HIS 217 0.900 -17.751 -5.945 93.051 -99.200 -91.000 TYR 218 0.840 -24.026 -5.586 91.771 -99.200 -91.000 PHE 226 1.000 -12.458 12.706 91.228 -99.200 -91.000 HIS 235 0.900 -2.891 17.532 84.156 -99.200 -91.000 TRP 245 1.040 -18.977 -6.657 87.575 -99.200 -91.000 TRP6 245 1.020 -20.178 -7.771 89.274 -99.200 -91.000 PHE 252 1.000 -13.384 4.287 87.292 -99.200 -91.000 TYR 255 0.840 -22.266 15.095 89.735 -99.200 -91.000 TYR 267 0.840 -11.992 23.334 84.117 -99.200 -91.000 PHE 271 1.000 -10.848 10.744 85.395 -99.200 -91.000 TRP 281 1.040 -27.117 5.447 82.579 -99.200 -91.000 TRP6 281 1.020 -28.154 7.050 81.161 -99.200 -91.000 PHE 284 1.000 -12.362 4.948 82.761 -99.200 -91.000 TYR 307 0.840 -11.954 27.962 76.598 -99.200 -91.000 PHE 309 1.000 -23.401 25.864 77.321 -99.200 -91.000 HIS 310 0.900 -21.381 19.458 74.769 -99.200 -91.000 HIS 316 0.900 -10.648 15.927 83.312 -99.200 -91.000 TYR 339 0.840 -1.531 16.100 73.223 -99.200 -91.000 HIS 356 0.900 -20.484 17.699 71.254 -99.200 -91.000 TYR 358 0.840 -15.916 20.896 69.262 -99.200 -91.000 PHE 362 1.000 -9.820 11.409 70.778 -99.200 -91.000 TYR 372 0.840 -22.870 -6.911 73.514 -99.200 -91.000 PHE 375 1.000 -28.464 0.246 72.694 -99.200 -91.000 PHE 443 1.000 -0.139 -15.315 53.860 -99.200 -91.000 HIS 469 0.900 -5.965 -11.825 38.570 -99.200 -91.000 TYR 473 0.840 1.213 -25.409 37.054 -99.200 -91.000 TRP 480 1.040 -3.211 -13.151 35.030 -99.200 -91.000 TRP6 480 1.020 -4.923 -11.547 34.842 -99.200 -91.000 TYR 503 0.840 -0.635 -17.187 25.848 -99.200 -91.000 TYR 529 0.840 -10.557 5.686 16.623 -99.200 -91.000 TRP 536 1.040 -9.194 4.005 11.831 -99.200 -91.000 TRP6 536 1.020 -8.733 5.902 10.482 -99.200 -91.000