============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 5 0.840 27.729 4.431 81.958 -99.200 -91.000 HIS 23 0.900 20.050 -2.967 81.770 -99.200 -91.000 PHE 35 1.000 20.904 23.990 98.626 -99.200 -91.000 TYR 39 0.840 18.464 29.203 108.815 -99.200 -91.000 TRP 44 1.040 9.784 34.472 107.943 -99.200 -91.000 TRP6 44 1.020 9.746 36.314 106.477 -99.200 -91.000 HIS 47 0.900 16.760 25.784 100.327 -99.200 -91.000 TRP 53 1.040 21.182 26.737 86.879 -99.200 -91.000 TRP6 53 1.020 20.613 24.737 85.833 -99.200 -91.000 TRP 89 1.040 11.310 31.016 86.255 -99.200 -91.000 TRP6 89 1.020 10.456 29.086 87.325 -99.200 -91.000 TYR 98 0.840 11.233 36.619 98.923 -99.200 -91.000 TRP 103 1.040 11.020 21.215 102.781 -99.200 -91.000 TRP6 103 1.020 11.022 20.135 104.888 -99.200 -91.000 HIS 114 0.900 -6.129 35.850 107.108 -99.200 -91.000 TYR 123 0.840 -12.562 22.550 97.768 -99.200 -91.000 TYR 135 0.840 5.306 19.721 104.285 -99.200 -91.000 PHE 136 1.000 1.033 20.520 102.721 -99.200 -91.000 TRP 143 1.040 4.927 36.229 102.463 -99.200 -91.000 TRP6 143 1.020 6.923 37.054 101.532 -99.200 -91.000 HIS 147 0.900 7.956 41.035 99.874 -99.200 -91.000 PHE 162 1.000 4.097 26.928 91.705 -99.200 -91.000 TRP 168 1.040 15.208 26.903 89.784 -99.200 -91.000 TRP6 168 1.020 15.186 28.967 88.626 -99.200 -91.000 TRP 171 1.040 11.547 27.836 82.390 -99.200 -91.000 TRP6 171 1.020 13.068 29.637 82.519 -99.200 -91.000 HIS 179 0.900 6.211 26.683 83.920 -99.200 -91.000 TYR 183 0.840 -0.545 13.244 86.730 -99.200 -91.000 PHE 192 1.000 -2.663 17.909 90.066 -99.200 -91.000 HIS 195 0.900 -9.591 12.558 95.284 -99.200 -91.000 TRP 199 1.040 -2.760 23.174 87.238 -99.200 -91.000 TRP6 199 1.020 -1.019 23.000 88.856 -99.200 -91.000 TYR 224 0.840 8.782 14.399 82.399 -99.200 -91.000 PHE 247 1.000 8.958 3.636 90.627 -99.200 -91.000 TYR 261 0.840 15.017 7.297 109.749 -99.200 -91.000 PHE 266 1.000 9.707 14.548 104.807 -99.200 -91.000 TYR 296 0.840 -4.709 8.663 94.356 -99.200 -91.000 PHE 303 1.000 6.997 20.468 109.023 -99.200 -91.000 TRP 311 1.040 20.718 24.142 116.265 -99.200 -91.000 TRP6 311 1.020 20.433 23.190 118.401 -99.200 -91.000 TYR 323 0.840 37.157 13.159 117.259 -99.200 -91.000 TYR 327 0.840 33.829 10.065 119.505 -99.200 -91.000 PHE 328 1.000 31.463 14.264 120.396 -99.200 -91.000 TYR 339 0.840 11.974 12.518 126.903 -99.200 -91.000 PHE 344 1.000 16.005 22.809 116.148 -99.200 -91.000 TYR 351 0.840 2.470 15.802 117.623 -99.200 -91.000 TRP 352 1.040 -0.311 18.081 110.167 -99.200 -91.000 TRP6 352 1.020 1.386 18.393 108.559 -99.200 -91.000 TYR 355 0.840 0.646 29.765 114.951 -99.200 -91.000 PHE 361 1.000 10.344 20.795 127.059 -99.200 -91.000 HIS 371 0.900 23.993 12.962 130.014 -99.200 -91.000 TYR 382 0.840 11.697 9.357 122.328 -99.200 -91.000 HIS 400 0.900 3.333 -8.132 111.121 -99.200 -91.000 PHE 413 1.000 21.847 6.201 119.871 -99.200 -91.000 PHE 417 1.000 15.699 5.703 121.428 -99.200 -91.000 TYR 441 0.840 15.070 1.525 90.287 -99.200 -91.000 PHE 449 1.000 19.876 2.001 81.048 -99.200 -91.000 TRP 450 1.040 16.766 -0.871 84.170 -99.200 -91.000 TRP6 450 1.020 17.308 1.201 85.142 -99.200 -91.000 PHE 466 1.000 20.494 -1.682 112.828 -99.200 -91.000 TYR 477 0.840 9.643 6.398 132.811 -99.200 -91.000 TYR 479 0.840 5.529 7.398 121.701 -99.200 -91.000 TRP 482 1.040 7.879 12.183 121.310 -99.200 -91.000 TRP6 482 1.020 9.469 13.774 120.512 -99.200 -91.000 TRP 492 1.040 8.108 29.849 121.945 -99.200 -91.000 TRP6 492 1.020 8.458 29.975 124.285 -99.200 -91.000 HIS 495 0.900 -1.571 32.422 116.496 -99.200 -91.000