============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 13 1.000 18.492 -7.389 -16.935 -99.200 -91.000 PHE 22 1.000 24.936 -22.333 -19.954 -99.200 -91.000 HIS 34 0.900 10.958 -18.702 -22.073 -99.200 -91.000 PHE 36 1.000 17.073 -11.827 -19.602 -99.200 -91.000 TYR 56 0.840 21.153 -19.536 -19.043 -99.200 -91.000 PHE 60 1.000 8.402 -25.570 -13.417 -99.200 -91.000 TYR 71 0.840 29.381 -3.926 -15.208 -99.200 -91.000 TRP 79 1.040 21.946 -0.572 -18.949 -99.200 -91.000 TRP6 79 1.020 21.574 -0.714 -16.627 -99.200 -91.000 TYR 109 0.840 28.799 -7.936 1.271 -99.200 -91.000 TYR 115 0.840 16.133 -25.048 -4.256 -99.200 -91.000 TYR 121 0.840 6.307 -23.943 -8.388 -99.200 -91.000 TRP 122 1.040 10.814 -21.744 -1.798 -99.200 -91.000 TRP6 122 1.020 11.374 -21.356 0.480 -99.200 -91.000 HIS 125 0.900 12.161 -28.812 -2.845 -99.200 -91.000 TRP 131 1.040 18.087 -24.418 0.677 -99.200 -91.000 TRP6 131 1.020 19.020 -24.494 2.857 -99.200 -91.000 TRP 155 1.040 29.690 -10.561 -10.174 -99.200 -91.000 TRP6 155 1.020 28.318 -10.139 -8.286 -99.200 -91.000 PHE 164 1.000 27.779 -18.910 9.356 -99.200 -91.000 PHE 165 1.000 17.809 -23.163 7.922 -99.200 -91.000 HIS 173 0.900 12.362 -30.815 14.941 -99.200 -91.000 PHE 177 1.000 18.718 -19.283 5.241 -99.200 -91.000 TYR 194 0.840 21.335 -10.847 2.317 -99.200 -91.000 PHE 206 1.000 9.614 -20.101 9.956 -99.200 -91.000 PHE 210 1.000 21.466 -15.867 7.295 -99.200 -91.000 TYR 211 0.840 21.825 -10.389 13.538 -99.200 -91.000 TRP 219 1.040 26.085 -14.558 6.973 -99.200 -91.000 TRP6 219 1.020 24.992 -12.595 6.209 -99.200 -91.000 PHE 221 1.000 18.499 -17.963 10.381 -99.200 -91.000 PHE 228 1.000 4.281 -21.008 11.821 -99.200 -91.000 TRP 238 1.040 10.390 5.444 9.936 -99.200 -91.000 TRP6 238 1.020 10.605 6.810 8.002 -99.200 -91.000 TYR 250 0.840 -4.045 -17.706 -2.624 -99.200 -91.000 TYR 256 0.840 4.937 -9.350 11.380 -99.200 -91.000 TRP 265 1.040 10.478 -10.614 13.994 -99.200 -91.000 TRP6 265 1.020 10.145 -10.730 11.649 -99.200 -91.000 TRP 276 1.040 0.394 -0.647 0.376 -99.200 -91.000 TRP6 276 1.020 2.099 -0.095 1.943 -99.200 -91.000 PHE 291 1.000 8.698 -0.949 3.295 -99.200 -91.000 PHE 304 1.000 4.421 -1.958 -0.780 -99.200 -91.000 HIS 306 0.900 1.625 -6.477 -3.970 -99.200 -91.000 PHE 310 1.000 -7.297 -2.990 -10.827 -99.200 -91.000 TRP 314 1.040 0.998 -16.848 -8.649 -99.200 -91.000 TRP6 314 1.020 -0.196 -18.869 -8.691 -99.200 -91.000 TRP 322 1.040 1.118 1.952 -3.090 -99.200 -91.000 TRP6 322 1.020 -0.984 2.921 -2.550 -99.200 -91.000 TYR 330 0.840 0.222 11.083 -3.669 -99.200 -91.000 TYR 344 0.840 8.456 -11.861 -7.876 -99.200 -91.000 TYR 349 0.840 16.129 10.145 -4.623 -99.200 -91.000 TYR 355 0.840 17.702 6.413 -12.499 -99.200 -91.000 HIS 358 0.900 7.757 -2.567 -14.624 -99.200 -91.000 TYR 366 0.840 7.188 -13.978 -16.079 -99.200 -91.000 PHE 370 1.000 17.060 2.025 -16.072 -99.200 -91.000 TRP 387 1.040 2.400 14.665 2.811 -99.200 -91.000 TRP6 387 1.020 3.354 12.492 2.667 -99.200 -91.000 TRP 390 1.040 -1.163 21.934 4.008 -99.200 -91.000 TRP6 390 1.020 -1.847 24.188 4.381 -99.200 -91.000 HIS 393 0.900 -0.775 27.090 8.554 -99.200 -91.000 PHE 415 1.000 -6.470 20.837 8.813 -99.200 -91.000 HIS 418 0.900 -11.451 28.084 2.265 -99.200 -91.000 TRP 425 1.040 -13.985 19.005 3.809 -99.200 -91.000 TRP6 425 1.020 -15.303 18.740 5.756 -99.200 -91.000 TYR 429 0.840 -1.068 16.782 6.413 -99.200 -91.000 PHE 448 1.000 -21.442 18.341 5.519 -99.200 -91.000 TRP 457 1.040 -11.117 11.445 5.511 -99.200 -91.000 TRP6 457 1.020 -10.249 12.676 7.352 -99.200 -91.000 TYR 468 0.840 -7.330 7.826 6.406 -99.200 -91.000 HIS 469 0.900 -6.181 -2.554 9.215 -99.200 -91.000 PHE 470 1.000 -4.642 5.779 11.061 -99.200 -91.000 HIS 473 0.900 -5.023 -2.472 15.227 -99.200 -91.000 PHE 475 1.000 -10.891 6.772 15.938 -99.200 -91.000 HIS 484 0.900 -25.727 25.922 11.244 -99.200 -91.000 TYR 511 0.840 -27.339 17.363 16.115 -99.200 -91.000 HIS 515 0.900 -32.113 22.585 22.814 -99.200 -91.000 TRP 517 1.040 -22.888 17.890 23.813 -99.200 -91.000 TRP6 517 1.020 -22.731 18.551 21.538 -99.200 -91.000 TYR 521 0.840 -19.214 6.434 25.058 -99.200 -91.000 TRP 532 1.040 -26.874 20.241 21.752 -99.200 -91.000 TRP6 532 1.020 -28.247 21.292 20.131 -99.200 -91.000 TYR 538 0.840 -21.392 23.780 21.933 -99.200 -91.000 HIS 539 0.900 -11.656 21.191 19.543 -99.200 -91.000 TYR 552 0.840 -11.374 14.089 25.617 -99.200 -91.000 HIS 576 0.900 -18.859 5.055 6.767 -99.200 -91.000 PHE 577 1.000 -12.394 7.828 10.957 -99.200 -91.000 TYR 578 0.840 -21.113 8.872 11.861 -99.200 -91.000 TYR 582 0.840 -25.952 8.278 10.560 -99.200 -91.000 TYR 601 0.840 -3.616 14.726 15.388 -99.200 -91.000 PHE 614 1.000 -11.817 24.792 23.888 -99.200 -91.000 HIS 625 0.900 -1.945 29.905 4.966 -99.200 -91.000