============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 3 1.000 -38.552 -18.049 -20.062 -99.200 -91.000 HIS 15 0.900 -38.972 -12.203 -15.277 -99.200 -91.000 TYR 18 0.840 -44.814 -21.619 -4.173 -99.200 -91.000 TYR 20 0.840 -48.787 -23.815 1.234 -99.200 -91.000 TRP 42 1.040 -24.545 -18.626 2.611 -99.200 -91.000 TRP6 42 1.020 -22.225 -18.684 2.180 -99.200 -91.000 PHE 44 1.000 -27.980 -8.144 2.535 -99.200 -91.000 HIS 45 0.900 -19.197 -13.471 3.388 -99.200 -91.000 TYR 64 0.840 -18.333 -8.796 2.463 -99.200 -91.000 TYR 71 0.840 -32.008 -4.400 1.324 -99.200 -91.000 TYR 86 0.840 -20.551 -22.520 4.951 -99.200 -91.000 TRP 88 1.040 -20.500 -17.252 8.868 -99.200 -91.000 TRP6 88 1.020 -20.879 -16.833 6.572 -99.200 -91.000 TYR 89 0.840 -12.148 -16.968 10.998 -99.200 -91.000 TYR 93 0.840 -11.356 -1.491 16.248 -99.200 -91.000 HIS 101 0.900 -20.117 3.413 22.321 -99.200 -91.000 HIS 120 0.900 -12.189 -17.924 15.823 -99.200 -91.000 PHE 124 1.000 -8.088 -4.598 13.133 -99.200 -91.000 PHE 125 1.000 -11.376 -6.966 15.882 -99.200 -91.000 PHE 130 1.000 -12.407 -7.944 21.400 -99.200 -91.000 PHE 133 1.000 -22.571 -9.492 17.237 -99.200 -91.000 PHE 136 1.000 -24.494 2.655 24.247 -99.200 -91.000 HIS 151 0.900 -35.963 -10.206 20.777 -99.200 -91.000 TYR 153 0.840 -33.312 -16.686 17.016 -99.200 -91.000 HIS 155 0.900 -29.762 -24.835 17.894 -99.200 -91.000 PHE 160 1.000 -15.874 -12.636 23.136 -99.200 -91.000 TYR 163 0.840 -7.171 -12.919 18.710 -99.200 -91.000 PHE 165 1.000 -9.065 -6.833 28.154 -99.200 -91.000 PHE 177 1.000 -28.741 -7.026 23.259 -99.200 -91.000 TYR 181 0.840 -35.759 1.301 26.317 -99.200 -91.000 PHE 190 1.000 -22.103 -14.403 23.851 -99.200 -91.000 TRP 197 1.040 -18.544 -5.476 31.482 -99.200 -91.000 TRP6 197 1.020 -17.634 -3.611 30.372 -99.200 -91.000 TRP 203 1.040 -25.122 4.501 29.163 -99.200 -91.000 TRP6 203 1.020 -26.223 6.590 29.199 -99.200 -91.000 TYR 206 0.840 -31.750 6.967 30.291 -99.200 -91.000 TYR 211 0.840 -36.322 -10.367 29.951 -99.200 -91.000 PHE 217 1.000 -22.626 -15.937 28.954 -99.200 -91.000 HIS 229 0.900 -15.405 -11.806 32.439 -99.200 -91.000 TYR 233 0.840 -22.274 -3.361 34.551 -99.200 -91.000 TYR 238 0.840 -39.656 -2.879 35.325 -99.200 -91.000 TYR 245 0.840 -21.128 -24.424 32.017 -99.200 -91.000 PHE 246 1.000 -22.972 -16.972 33.717 -99.200 -91.000 PHE 252 1.000 -3.430 -15.013 35.010 -99.200 -91.000 HIS 263 0.900 -24.096 -2.457 38.144 -99.200 -91.000 HIS 265 0.900 -36.893 -0.382 38.686 -99.200 -91.000 PHE 268 1.000 -34.963 -12.324 35.566 -99.200 -91.000 TYR 269 0.840 -26.654 -15.292 38.158 -99.200 -91.000 TYR 277 0.840 -17.307 -16.849 35.969 -99.200 -91.000 TYR 282 0.840 -18.968 -7.137 42.408 -99.200 -91.000 HIS 286 0.900 -21.501 0.917 41.197 -99.200 -91.000 TYR 296 0.840 -34.722 5.173 46.538 -99.200 -91.000 TYR 298 0.840 -37.755 -0.561 42.945 -99.200 -91.000 TYR 310 0.840 -11.922 -21.513 42.933 -99.200 -91.000 PHE 313 1.000 -24.234 -17.177 45.054 -99.200 -91.000 HIS 327 0.900 -31.254 5.721 48.764 -99.200 -91.000 PHE 346 1.000 -6.306 -15.730 55.388 -99.200 -91.000 PHE 350 1.000 -12.489 -13.710 54.969 -99.200 -91.000 PHE 353 1.000 -25.018 -17.757 50.158 -99.200 -91.000 PHE 379 1.000 -20.070 -20.128 51.634 -99.200 -91.000 TYR 380 0.840 -17.577 -28.103 51.739 -99.200 -91.000 PHE 402 1.000 -27.270 -13.613 56.554 -99.200 -91.000 PHE 407 1.000 -25.233 -19.153 55.767 -99.200 -91.000 TYR 411 0.840 -13.703 -16.231 61.009 -99.200 -91.000 TYR 414 0.840 -13.238 -12.170 59.649 -99.200 -91.000 TRP 429 1.040 -27.169 -16.582 62.389 -99.200 -91.000 TRP6 429 1.020 -25.749 -16.716 60.512 -99.200 -91.000 HIS 439 0.900 -14.060 -24.337 57.771 -99.200 -91.000 PHE 449 1.000 -22.786 -16.278 64.640 -99.200 -91.000 PHE 453 1.000 -19.778 -6.224 62.575 -99.200 -91.000 PHE 473 1.000 -11.015 -16.184 73.382 -99.200 -91.000 PHE 478 1.000 -21.606 -8.430 70.139 -99.200 -91.000 TYR 486 0.840 -33.309 0.482 72.233 -99.200 -91.000 TRP 495 1.040 -23.691 -30.866 69.850 -99.200 -91.000 TRP6 495 1.020 -25.869 -30.537 69.034 -99.200 -91.000 PHE 505 1.000 -22.238 -10.067 75.203 -99.200 -91.000 TYR 516 0.840 -34.815 -7.032 75.165 -99.200 -91.000 TYR 519 0.840 -23.307 -14.941 78.258 -99.200 -91.000 TYR 528 0.840 -25.833 -16.605 104.101 -99.200 -91.000 PHE 536 1.000 -26.718 -23.867 97.752 -99.200 -91.000 PHE 537 1.000 -26.192 -15.377 99.371 -99.200 -91.000 TYR 543 0.840 -22.082 -14.106 87.645 -99.200 -91.000 TRP 545 1.040 -24.328 -9.213 83.207 -99.200 -91.000 TRP6 545 1.020 -25.119 -11.050 81.978 -99.200 -91.000 TYR 550 0.840 -32.457 -22.394 82.154 -99.200 -91.000 PHE 560 1.000 -24.991 -29.679 98.468 -99.200 -91.000 TYR 566 0.840 -28.545 -20.209 91.017 -99.200 -91.000 TYR 579 0.840 -34.689 -28.729 102.438 -99.200 -91.000