============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TRP 13 1.040 33.703 33.418 42.423 -99.200 -91.000 TRP6 13 1.020 32.377 31.639 43.220 -99.200 -91.000 PHE 17 1.000 37.168 38.524 38.335 -99.200 -91.000 TYR 23 0.840 26.524 39.568 34.926 -99.200 -91.000 TYR 36 0.840 29.880 18.066 32.609 -99.200 -91.000 PHE 38 1.000 25.606 16.761 27.613 -99.200 -91.000 TRP 46 1.040 12.776 5.728 29.508 -99.200 -91.000 TRP6 46 1.020 11.701 7.608 30.444 -99.200 -91.000 TRP 73 1.040 31.980 34.862 36.779 -99.200 -91.000 TRP6 73 1.020 32.109 36.536 38.434 -99.200 -91.000 HIS 93 0.900 20.525 27.859 22.700 -99.200 -91.000 TRP 94 1.040 25.755 24.704 24.622 -99.200 -91.000 TRP6 94 1.020 25.889 22.594 25.702 -99.200 -91.000 HIS 95 0.900 16.808 29.324 27.294 -99.200 -91.000 HIS 104 0.900 32.236 26.158 20.040 -99.200 -91.000 TYR 124 0.840 27.553 21.806 20.686 -99.200 -91.000 TRP 126 1.040 29.227 26.232 26.585 -99.200 -91.000 TRP6 126 1.020 28.735 26.623 28.875 -99.200 -91.000 TYR 131 0.840 27.652 35.722 39.082 -99.200 -91.000 TRP 135 1.040 16.691 26.087 29.911 -99.200 -91.000 TRP6 135 1.020 15.206 24.758 28.624 -99.200 -91.000 TYR 136 0.840 22.315 20.075 29.004 -99.200 -91.000 HIS 137 0.900 16.628 24.282 24.336 -99.200 -91.000 HIS 139 0.900 16.720 26.008 19.099 -99.200 -91.000 PHE 140 1.000 16.933 17.271 13.719 -99.200 -91.000 TYR 144 0.840 12.731 21.878 24.523 -99.200 -91.000 TYR 162 0.840 23.302 30.748 48.946 -99.200 -91.000 PHE 169 1.000 12.278 21.344 43.259 -99.200 -91.000 TYR 174 0.840 6.552 12.159 31.372 -99.200 -91.000 TYR 175 0.840 3.109 17.824 26.556 -99.200 -91.000 TYR 176 0.840 1.572 9.769 29.979 -99.200 -91.000 HIS 184 0.900 0.723 15.255 11.374 -99.200 -91.000 PHE 185 1.000 -3.580 17.187 18.555 -99.200 -91.000 PHE 193 1.000 -5.412 21.852 30.119 -99.200 -91.000 TYR 213 0.840 2.990 13.434 45.766 -99.200 -91.000 HIS 224 0.900 17.221 25.194 53.666 -99.200 -91.000 HIS 236 0.900 4.194 29.710 29.029 -99.200 -91.000 PHE 237 1.000 5.262 24.049 34.591 -99.200 -91.000 HIS 244 0.900 7.814 27.129 54.361 -99.200 -91.000 PHE 265 1.000 3.968 32.982 33.924 -99.200 -91.000 TYR 272 0.840 11.698 34.314 38.499 -99.200 -91.000 TYR 285 0.840 5.365 23.372 56.156 -99.200 -91.000 TRP 286 1.040 0.481 19.207 49.697 -99.200 -91.000 TRP6 286 1.020 1.291 17.141 48.846 -99.200 -91.000 PHE 287 1.000 7.957 24.223 44.300 -99.200 -91.000 PHE 291 1.000 -0.519 24.354 34.524 -99.200 -91.000 HIS 304 0.900 -5.230 19.689 42.920 -99.200 -91.000 PHE 309 1.000 10.604 22.468 48.714 -99.200 -91.000 HIS 310 0.900 11.004 15.363 56.319 -99.200 -91.000 TYR 311 0.840 10.588 23.248 57.928 -99.200 -91.000 HIS 329 0.900 2.064 34.917 39.640 -99.200 -91.000 PHE 350 1.000 10.336 52.250 20.174 -99.200 -91.000 PHE 370 1.000 -4.407 26.195 14.650 -99.200 -91.000 TRP 372 1.040 2.135 30.164 15.787 -99.200 -91.000 TRP6 372 1.020 0.849 31.848 16.846 -99.200 -91.000 TRP 383 1.040 17.568 21.262 10.543 -99.200 -91.000 TRP6 383 1.020 16.080 19.444 10.326 -99.200 -91.000 TYR 390 0.840 23.164 31.581 3.122 -99.200 -91.000 TYR 398 0.840 22.446 36.952 4.850 -99.200 -91.000 TRP 413 1.040 22.144 50.277 25.557 -99.200 -91.000 TRP6 413 1.020 21.499 48.260 26.616 -99.200 -91.000 TYR 415 0.840 16.206 51.681 22.611 -99.200 -91.000 TRP 416 1.040 15.562 44.962 18.601 -99.200 -91.000 TRP6 416 1.020 15.674 45.123 16.238 -99.200 -91.000 PHE 426 1.000 -7.173 32.404 17.493 -99.200 -91.000 HIS 430 0.900 2.802 33.713 20.907 -99.200 -91.000 HIS 433 0.900 16.079 32.199 24.892 -99.200 -91.000 HIS 435 0.900 19.158 30.869 20.541 -99.200 -91.000 HIS 437 0.900 23.202 40.331 22.372 -99.200 -91.000 PHE 439 1.000 14.670 39.644 26.516 -99.200 -91.000 PHE 456 1.000 -4.233 47.123 26.351 -99.200 -91.000 PHE 458 1.000 5.034 52.346 21.893 -99.200 -91.000 TRP 485 1.040 2.165 47.622 23.404 -99.200 -91.000 TRP6 485 1.020 3.792 48.530 24.871 -99.200 -91.000 PHE 490 1.000 19.629 42.631 20.554 -99.200 -91.000 TRP 498 1.040 23.794 36.682 18.414 -99.200 -91.000 TRP6 498 1.020 24.972 34.922 19.475 -99.200 -91.000 PHE 500 1.000 12.881 38.340 20.220 -99.200 -91.000 HIS 501 0.900 13.423 30.276 20.147 -99.200 -91.000 HIS 503 0.900 12.623 27.706 24.794 -99.200 -91.000 TRP 506 1.040 3.269 22.407 21.456 -99.200 -91.000 TRP6 506 1.020 4.710 20.531 21.373 -99.200 -91.000 HIS 507 0.900 2.673 28.997 20.132 -99.200 -91.000 PHE 516 1.000 16.813 40.561 16.720 -99.200 -91.000 PHE 535 1.000 29.138 26.113 9.411 -99.200 -91.000 TRP 542 1.040 22.364 17.770 8.018 -99.200 -91.000 TRP6 542 1.020 21.145 16.263 9.382 -99.200 -91.000 TYR 545 0.840 21.277 10.728 8.187 -99.200 -91.000 TRP 546 1.040 18.054 16.059 4.318 -99.200 -91.000 TRP6 546 1.020 16.607 15.661 6.143 -99.200 -91.000 TYR 551 0.840 11.176 8.686 9.961 -99.200 -91.000