============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 30.636 -16.850 14.409 -99.200 -91.000 PHE 2 1.000 28.017 -8.339 14.698 -99.200 -91.000 TYR 12 0.840 22.604 -9.651 3.099 -99.200 -91.000 TYR 17 0.840 17.864 4.094 -3.004 -99.200 -91.000 PHE 22 1.000 26.417 4.500 -8.607 -99.200 -91.000 PHE 25 1.000 27.433 12.327 -7.792 -99.200 -91.000 TRP 26 1.040 29.738 7.940 -8.673 -99.200 -91.000 TRP6 26 1.020 31.251 9.061 -7.293 -99.200 -91.000 PHE 36 1.000 39.714 22.238 -11.903 -99.200 -91.000 PHE 42 1.000 55.309 11.070 -8.344 -99.200 -91.000 HIS 48 0.900 67.833 9.578 9.907 -99.200 -91.000 TYR 55 0.840 61.106 9.671 -5.302 -99.200 -91.000 PHE 59 1.000 46.812 12.754 -5.783 -99.200 -91.000 TYR 62 0.840 35.223 17.637 -5.858 -99.200 -91.000 TRP 70 1.040 54.396 9.846 3.334 -99.200 -91.000 TRP6 70 1.020 55.776 11.756 3.341 -99.200 -91.000 TYR 87 0.840 43.091 4.346 -2.649 -99.200 -91.000 TYR 90 0.840 35.980 8.048 10.106 -99.200 -91.000 PHE 96 1.000 56.351 10.918 11.212 -99.200 -91.000 HIS 98 0.900 58.865 5.852 10.439 -99.200 -91.000 TRP 100 1.040 52.379 4.562 5.054 -99.200 -91.000 TRP6 100 1.020 50.207 3.709 5.426 -99.200 -91.000 PHE 102 1.000 53.193 -6.681 3.539 -99.200 -91.000 TRP 103 1.040 51.562 -3.608 0.045 -99.200 -91.000 TRP6 103 1.020 51.303 -5.794 -0.843 -99.200 -91.000 TYR 108 0.840 53.895 -6.043 -5.308 -99.200 -91.000 PHE 111 1.000 50.282 8.035 -5.169 -99.200 -91.000 TRP 122 1.040 44.127 5.546 12.663 -99.200 -91.000 TRP6 122 1.020 45.750 4.499 11.300 -99.200 -91.000 TYR 130 0.840 41.890 22.039 -0.531 -99.200 -91.000 TYR 139 0.840 27.292 12.885 16.187 -99.200 -91.000 PHE 142 1.000 36.854 13.636 8.962 -99.200 -91.000 TYR 153 0.840 28.720 11.704 2.065 -99.200 -91.000 TYR 154 0.840 35.582 13.338 3.855 -99.200 -91.000 TYR 155 0.840 33.744 8.895 3.012 -99.200 -91.000 PHE 159 1.000 34.078 6.921 -2.342 -99.200 -91.000 PHE 172 1.000 58.506 7.451 -9.364 -99.200 -91.000 PHE 211 1.000 33.152 3.134 7.587 -99.200 -91.000 HIS 214 0.900 22.921 -3.654 2.831 -99.200 -91.000 PHE 215 1.000 27.225 4.269 3.419 -99.200 -91.000 HIS 225 0.900 31.066 7.102 17.033 -99.200 -91.000 TYR 227 0.840 29.181 1.478 8.451 -99.200 -91.000 PHE 233 1.000 22.543 14.733 9.351 -99.200 -91.000 HIS 237 0.900 20.101 17.164 11.215 -99.200 -91.000 PHE 245 1.000 19.572 5.527 5.411 -99.200 -91.000 TYR 250 0.840 23.348 9.631 -6.338 -99.200 -91.000 PHE 251 1.000 28.769 9.907 -2.409 -99.200 -91.000 PHE 256 1.000 31.165 3.652 -6.073 -99.200 -91.000 PHE 266 1.000 35.804 -7.789 -2.083 -99.200 -91.000 PHE 281 1.000 30.711 -13.379 3.442 -99.200 -91.000 TYR 284 0.840 33.490 -12.494 -2.301 -99.200 -91.000 TYR 286 0.840 24.166 -7.333 -5.293 -99.200 -91.000 TYR 287 0.840 34.986 -6.950 -7.281 -99.200 -91.000 TYR 296 0.840 41.464 -14.059 7.836 -99.200 -91.000 TYR 298 0.840 36.348 -19.167 15.672 -99.200 -91.000 HIS 301 0.900 37.543 -2.892 11.332 -99.200 -91.000 PHE 307 1.000 48.104 -16.496 10.584 -99.200 -91.000 PHE 315 1.000 44.229 -12.052 -5.576 -99.200 -91.000 PHE 320 1.000 49.749 -8.029 -10.977 -99.200 -91.000