============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. TRP 4 1.040 19.496 9.971 -9.381 -99.200 -91.000 TRP6 4 1.020 17.550 8.818 -8.705 -99.200 -91.000 PHE 24 1.000 13.941 5.061 5.561 -99.200 -91.000 TRP 26 1.040 5.467 6.993 0.935 -99.200 -91.000 TRP6 26 1.020 5.630 4.936 -0.235 -99.200 -91.000 TYR 27 0.840 5.286 4.180 7.926 -99.200 -91.000 TYR 31 0.840 10.874 5.511 8.608 -99.200 -91.000 TYR 33 0.840 12.834 16.343 14.095 -99.200 -91.000 HIS 38 0.900 23.572 24.834 11.872 -99.200 -91.000 TYR 42 0.840 28.465 16.807 15.399 -99.200 -91.000 PHE 50 1.000 11.176 5.532 13.605 -99.200 -91.000 TYR 52 0.840 17.611 6.477 13.246 -99.200 -91.000 PHE 57 1.000 18.034 9.467 4.413 -99.200 -91.000 HIS 59 0.900 24.685 20.632 2.659 -99.200 -91.000 TRP 65 1.040 25.352 12.572 5.548 -99.200 -91.000 TRP6 65 1.020 26.495 14.500 6.217 -99.200 -91.000 PHE 71 1.000 17.523 -5.520 2.189 -99.200 -91.000 PHE 78 1.000 26.810 -20.213 13.980 -99.200 -91.000 TYR 89 0.840 23.839 -26.698 31.537 -99.200 -91.000 TYR 90 0.840 25.178 -23.224 24.063 -99.200 -91.000 HIS 92 0.900 30.867 -23.074 21.382 -99.200 -91.000 TRP 96 1.040 26.811 -31.728 27.301 -99.200 -91.000 TRP6 96 1.020 25.100 -31.505 25.699 -99.200 -91.000 PHE 116 1.000 8.977 -13.337 26.334 -99.200 -91.000 TRP 119 1.040 15.258 -19.924 26.869 -99.200 -91.000 TRP6 119 1.020 16.103 -21.039 28.776 -99.200 -91.000 HIS 123 0.900 27.048 -20.557 17.980 -99.200 -91.000 TYR 137 0.840 16.986 -24.615 14.078 -99.200 -91.000 TRP 143 1.040 23.886 -6.501 12.683 -99.200 -91.000 TRP6 143 1.020 22.280 -6.220 14.392 -99.200 -91.000 TRP 154 1.040 24.111 6.755 9.348 -99.200 -91.000 TRP6 154 1.020 23.167 4.590 9.260 -99.200 -91.000 HIS 156 0.900 31.588 10.722 16.671 -99.200 -91.000 TRP 163 1.040 37.395 7.843 -0.189 -99.200 -91.000 TRP6 163 1.020 35.285 6.895 -0.463 -99.200 -91.000 TRP 166 1.040 31.282 9.769 4.552 -99.200 -91.000 TRP6 166 1.020 30.989 8.019 2.975 -99.200 -91.000 TRP 179 1.040 26.693 4.816 5.615 -99.200 -91.000 TRP6 179 1.020 28.194 5.789 7.157 -99.200 -91.000 TYR 180 0.840 24.816 5.061 -1.998 -99.200 -91.000 TYR 181 0.840 33.091 12.043 -0.021 -99.200 -91.000 TYR 190 0.840 28.282 1.373 -3.022 -99.200 -91.000 HIS 192 0.900 26.968 -4.003 0.972 -99.200 -91.000 TYR 196 0.840 28.906 -7.169 5.230 -99.200 -91.000 HIS 203 0.900 28.735 -20.597 7.419 -99.200 -91.000 TRP 215 1.040 30.561 -26.802 10.500 -99.200 -91.000 TRP6 215 1.020 31.437 -26.389 8.363 -99.200 -91.000 TRP 217 1.040 29.859 -16.461 11.382 -99.200 -91.000 TRP6 217 1.020 28.635 -14.620 12.185 -99.200 -91.000 PHE 223 1.000 36.033 0.320 5.364 -99.200 -91.000 TYR 230 0.840 37.532 9.424 -3.796 -99.200 -91.000 TYR 236 0.840 26.005 5.824 -13.916 -99.200 -91.000 TRP 240 1.040 14.915 1.405 -6.396 -99.200 -91.000 TRP6 240 1.020 13.664 2.021 -8.306 -99.200 -91.000 TYR 248 0.840 28.671 -8.145 -0.877 -99.200 -91.000 PHE 254 1.000 11.169 -17.181 1.539 -99.200 -91.000 PHE 256 1.000 17.705 -8.579 -1.450 -99.200 -91.000 TRP 258 1.040 21.246 -7.821 -4.958 -99.200 -91.000 TRP6 258 1.020 22.969 -7.848 -3.339 -99.200 -91.000 TRP 283 1.040 13.353 16.879 -8.015 -99.200 -91.000 TRP6 283 1.020 13.969 16.514 -5.750 -99.200 -91.000 PHE 299 1.000 9.304 -10.978 -17.268 -99.200 -91.000 TRP 326 1.040 2.839 2.360 -21.151 -99.200 -91.000 TRP6 326 1.020 2.867 0.686 -19.478 -99.200 -91.000 TRP 339 1.040 -1.566 4.236 -13.212 -99.200 -91.000 TRP6 339 1.020 -0.996 2.227 -12.150 -99.200 -91.000 TRP 350 1.040 2.345 -13.058 -20.213 -99.200 -91.000 TRP6 350 1.020 4.606 -12.731 -19.639 -99.200 -91.000 PHE 367 1.000 8.948 -25.377 1.518 -99.200 -91.000 TRP 370 1.040 8.079 -19.329 0.443 -99.200 -91.000 TRP6 370 1.020 10.070 -20.457 1.050 -99.200 -91.000 TYR 371 0.840 10.269 -19.546 -5.206 -99.200 -91.000 TYR 376 0.840 2.670 -5.389 -11.945 -99.200 -91.000 TYR 397 0.840 15.623 -10.915 -17.575 -99.200 -91.000 PHE 414 1.000 9.209 -21.360 -20.020 -99.200 -91.000 TRP 431 1.040 -9.129 -11.371 -25.463 -99.200 -91.000 TRP6 431 1.020 -9.053 -9.022 -25.745 -99.200 -91.000 TYR 438 0.840 -10.506 -3.514 -16.844 -99.200 -91.000 TRP 445 1.040 -9.913 -2.967 -21.955 -99.200 -91.000 TRP6 445 1.020 -8.359 -4.713 -21.882 -99.200 -91.000 PHE 454 1.000 2.443 10.834 2.808 -99.200 -91.000 PHE 459 1.000 9.570 -0.264 11.517 -99.200 -91.000 PHE 460 1.000 8.855 -1.295 15.282 -99.200 -91.000 HIS 472 0.900 -6.101 7.936 2.703 -99.200 -91.000 TYR 476 0.840 3.507 3.131 -5.179 -99.200 -91.000 PHE 488 1.000 28.701 18.853 -2.156 -99.200 -91.000 TRP 500 1.040 16.486 22.942 -3.587 -99.200 -91.000 TRP6 500 1.020 18.478 22.811 -4.873 -99.200 -91.000 PHE 510 1.000 1.396 20.383 20.122 -99.200 -91.000 HIS 520 0.900 5.806 25.339 9.917 -99.200 -91.000 TYR 521 0.840 -1.191 17.215 11.492 -99.200 -91.000 TYR 528 0.840 6.271 12.284 -1.197 -99.200 -91.000 PHE 531 1.000 6.979 13.201 -8.766 -99.200 -91.000 TRP 537 1.040 16.872 27.867 4.254 -99.200 -91.000 TRP6 537 1.020 17.363 28.702 2.099 -99.200 -91.000 HIS 546 0.900 15.460 31.876 3.368 -99.200 -91.000 HIS 554 0.900 20.020 31.939 28.549 -99.200 -91.000