============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. TRP 8 1.040 57.391 35.707 18.651 -99.200 -91.000 TRP6 8 1.020 58.335 36.008 16.500 -99.200 -91.000 TYR 15 0.840 64.104 25.458 2.902 -99.200 -91.000 HIS 41 0.900 71.917 23.361 15.710 -99.200 -91.000 HIS 71 0.900 40.092 5.936 -17.660 -99.200 -91.000 TRP 81 1.040 40.933 14.361 2.445 -99.200 -91.000 TRP6 81 1.020 42.896 13.067 2.667 -99.200 -91.000 PHE 92 1.000 48.984 0.777 -1.568 -99.200 -91.000 TYR 99 0.840 48.686 -9.419 -8.608 -99.200 -91.000 TRP 106 1.040 57.014 4.927 3.359 -99.200 -91.000 TRP6 106 1.020 55.111 6.354 3.581 -99.200 -91.000 TYR 107 0.840 61.594 6.845 -2.853 -99.200 -91.000 TYR 118 0.840 56.819 3.900 15.525 -99.200 -91.000 PHE 124 1.000 53.487 0.214 3.036 -99.200 -91.000 PHE 128 1.000 49.232 -2.939 3.878 -99.200 -91.000 TYR 148 0.840 79.311 7.861 11.584 -99.200 -91.000 PHE 152 1.000 83.830 4.778 14.832 -99.200 -91.000 TYR 161 0.840 75.258 20.143 13.991 -99.200 -91.000 PHE 170 1.000 86.727 23.104 12.154 -99.200 -91.000 PHE 171 1.000 90.441 15.212 5.234 -99.200 -91.000 HIS 181 0.900 75.247 20.462 5.525 -99.200 -91.000 PHE 185 1.000 81.940 28.389 5.051 -99.200 -91.000 HIS 217 0.900 90.324 23.516 -3.846 -99.200 -91.000 PHE 220 1.000 90.095 14.846 -3.203 -99.200 -91.000 PHE 228 1.000 94.840 13.999 -0.089 -99.200 -91.000 HIS 230 0.900 93.777 3.377 2.134 -99.200 -91.000 TRP 234 1.040 103.800 5.445 3.326 -99.200 -91.000 TRP6 234 1.020 105.418 7.179 3.433 -99.200 -91.000 PHE 246 1.000 91.696 5.787 20.326 -99.200 -91.000 TRP 247 1.040 98.004 2.656 16.838 -99.200 -91.000 TRP6 247 1.020 99.230 0.633 17.005 -99.200 -91.000 TYR 250 0.840 90.607 2.868 24.289 -99.200 -91.000 PHE 253 1.000 95.490 -1.718 13.074 -99.200 -91.000 PHE 263 1.000 101.426 0.633 13.531 -99.200 -91.000 TYR 266 0.840 96.358 1.456 8.669 -99.200 -91.000 PHE 269 1.000 95.632 -1.326 2.218 -99.200 -91.000 TYR 273 0.840 96.597 2.675 -1.352 -99.200 -91.000 TYR 290 0.840 105.195 13.976 2.300 -99.200 -91.000 PHE 296 1.000 92.961 13.542 10.643 -99.200 -91.000 TRP 306 1.040 81.809 11.953 5.506 -99.200 -91.000 TRP6 306 1.020 82.778 11.668 7.642 -99.200 -91.000 PHE 318 1.000 85.087 -1.068 0.592 -99.200 -91.000 HIS 324 0.900 84.197 6.908 10.249 -99.200 -91.000 HIS 327 0.900 88.806 12.144 12.677 -99.200 -91.000 PHE 341 1.000 78.787 15.973 13.236 -99.200 -91.000 HIS 361 0.900 69.499 -2.131 5.278 -99.200 -91.000 HIS 374 0.900 68.547 -6.856 16.031 -99.200 -91.000 TRP 382 1.040 56.015 -2.018 16.143 -99.200 -91.000 TRP6 382 1.020 56.983 -2.132 13.970 -99.200 -91.000 TYR 395 0.840 61.476 -5.343 -4.628 -99.200 -91.000 HIS 396 0.900 68.821 -1.753 -3.557 -99.200 -91.000 PHE 401 1.000 61.024 4.723 -7.493 -99.200 -91.000 HIS 421 0.900 63.507 17.876 -10.370 -99.200 -91.000 HIS 430 0.900 61.391 10.785 -16.207 -99.200 -91.000 HIS 435 0.900 53.712 -2.312 -15.409 -99.200 -91.000 PHE 439 1.000 46.142 3.396 -6.578 -99.200 -91.000 PHE 446 1.000 54.786 23.601 -1.810 -99.200 -91.000 TYR 454 0.840 56.321 10.137 -14.559 -99.200 -91.000 PHE 463 1.000 55.323 23.636 3.773 -99.200 -91.000 TRP 464 1.040 58.080 24.040 8.667 -99.200 -91.000 TRP6 464 1.020 58.109 26.395 8.487 -99.200 -91.000 TYR 471 0.840 61.666 17.959 9.886 -99.200 -91.000 TYR 478 0.840 65.736 11.814 18.005 -99.200 -91.000 PHE 501 1.000 47.162 2.632 3.103 -99.200 -91.000 PHE 514 1.000 50.590 4.742 16.592 -99.200 -91.000 TRP 521 1.040 58.324 11.602 20.999 -99.200 -91.000 TRP6 521 1.020 60.015 11.570 19.345 -99.200 -91.000 TRP 524 1.040 60.820 6.712 17.315 -99.200 -91.000 TRP6 524 1.020 62.347 4.910 17.084 -99.200 -91.000 TYR 533 0.840 70.465 3.426 17.223 -99.200 -91.000 PHE 535 1.000 63.378 8.046 20.669 -99.200 -91.000 TRP 536 1.040 61.263 5.998 29.189 -99.200 -91.000 TRP6 536 1.020 59.172 5.284 28.333 -99.200 -91.000 TRP 551 1.040 69.802 9.885 19.226 -99.200 -91.000 TRP6 551 1.020 71.340 8.159 18.768 -99.200 -91.000 HIS 558 0.900 71.319 11.174 30.193 -99.200 -91.000 TYR 565 0.840 80.404 5.081 19.941 -99.200 -91.000 HIS 577 0.900 84.131 -0.613 29.365 -99.200 -91.000 PHE 581 1.000 88.588 7.410 24.945 -99.200 -91.000 PHE 582 1.000 81.866 -1.342 26.030 -99.200 -91.000 PHE 583 1.000 85.663 3.681 20.060 -99.200 -91.000 TYR 584 0.840 78.066 1.813 23.256 -99.200 -91.000 TRP 594 1.040 86.432 -1.710 8.426 -99.200 -91.000 TRP6 594 1.020 85.824 -3.971 8.025 -99.200 -91.000 TYR 609 0.840 80.253 8.971 -23.866 -99.200 -91.000 TYR 612 0.840 87.005 11.596 -13.453 -99.200 -91.000 HIS 621 0.900 66.505 27.692 -6.964 -99.200 -91.000 TRP 622 1.040 64.884 21.293 0.135 -99.200 -91.000 TRP6 622 1.020 66.585 20.551 1.598 -99.200 -91.000 HIS 623 0.900 67.211 18.044 -1.639 -99.200 -91.000 PHE 642 1.000 75.029 26.644 -12.753 -99.200 -91.000 HIS 657 0.900 80.988 32.802 -17.901 -99.200 -91.000 PHE 689 1.000 70.144 17.875 -6.972 -99.200 -91.000 PHE 690 1.000 68.978 25.425 -10.122 -99.200 -91.000 PHE 700 1.000 75.095 13.255 -12.947 -99.200 -91.000 TYR 713 0.840 71.898 10.550 -7.016 -99.200 -91.000