============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 5 1.000 53.888 -5.633 43.240 -99.200 -91.000 PHE 12 1.000 47.197 -6.930 42.987 -99.200 -91.000 PHE 18 1.000 52.051 -14.770 28.043 -99.200 -91.000 TYR 30 0.840 48.292 14.721 10.118 -99.200 -91.000 HIS 47 0.900 43.876 27.331 5.418 -99.200 -91.000 TYR 57 0.840 57.920 22.646 -7.145 -99.200 -91.000 TYR 71 0.840 74.353 8.240 -8.802 -99.200 -91.000 PHE 81 1.000 79.587 7.873 0.362 -99.200 -91.000 TYR 82 0.840 75.704 13.470 -3.710 -99.200 -91.000 TYR 86 0.840 67.833 11.131 -6.704 -99.200 -91.000 HIS 92 0.900 65.770 15.518 3.527 -99.200 -91.000 PHE 106 1.000 72.893 17.289 18.051 -99.200 -91.000 TYR 109 0.840 73.222 8.155 5.787 -99.200 -91.000 TYR 117 0.840 62.631 26.154 4.934 -99.200 -91.000 TYR 120 0.840 76.099 24.683 4.043 -99.200 -91.000 PHE 125 1.000 73.959 21.880 0.577 -99.200 -91.000 TYR 130 0.840 84.259 18.686 -6.565 -99.200 -91.000 HIS 145 0.900 80.276 11.933 6.264 -99.200 -91.000 TYR 146 0.840 76.591 18.152 2.483 -99.200 -91.000 HIS 152 0.900 71.834 28.149 15.318 -99.200 -91.000 PHE 153 1.000 72.499 19.738 9.011 -99.200 -91.000 TYR 172 0.840 69.262 18.292 31.891 -99.200 -91.000 TYR 186 0.840 65.599 15.953 10.640 -99.200 -91.000 PHE 187 1.000 65.788 8.416 14.995 -99.200 -91.000 HIS 198 0.900 66.692 0.792 25.451 -99.200 -91.000 PHE 201 1.000 64.063 6.760 20.294 -99.200 -91.000 PHE 203 1.000 70.728 8.493 29.493 -99.200 -91.000 PHE 213 1.000 64.315 11.315 20.761 -99.200 -91.000 PHE 214 1.000 60.854 14.025 10.626 -99.200 -91.000 TYR 220 0.840 64.118 -2.078 0.739 -99.200 -91.000 TYR 230 0.840 60.688 -2.131 11.876 -99.200 -91.000 TYR 242 0.840 62.358 3.688 24.620 -99.200 -91.000 PHE 255 1.000 51.018 21.859 2.106 -99.200 -91.000 TYR 258 0.840 54.363 23.968 8.611 -99.200 -91.000 PHE 275 1.000 55.391 16.203 21.868 -99.200 -91.000 TYR 282 0.840 60.590 2.447 -2.200 -99.200 -91.000 HIS 286 0.900 71.358 2.982 -7.584 -99.200 -91.000 HIS 287 0.900 72.995 3.230 2.130 -99.200 -91.000 TYR 296 0.840 69.316 -3.601 -1.991 -99.200 -91.000 TYR 299 0.840 52.804 3.150 -5.867 -99.200 -91.000 TRP 300 1.040 57.015 3.457 -3.020 -99.200 -91.000 TRP6 300 1.020 55.487 4.351 -1.452 -99.200 -91.000 HIS 305 0.900 59.520 12.648 -5.854 -99.200 -91.000 HIS 312 0.900 50.231 16.544 -9.568 -99.200 -91.000 TYR 313 0.840 48.536 23.434 -1.982 -99.200 -91.000 TRP 319 1.040 49.305 30.138 -4.899 -99.200 -91.000 TRP6 319 1.020 49.600 29.336 -2.694 -99.200 -91.000 TRP 320 1.040 55.753 25.647 -10.579 -99.200 -91.000 TRP6 320 1.020 57.397 27.246 -9.986 -99.200 -91.000 TRP 328 1.040 62.890 25.957 -9.430 -99.200 -91.000 TRP6 328 1.020 64.478 27.414 -8.478 -99.200 -91.000 PHE 340 1.000 80.414 19.540 -11.007 -99.200 -91.000 PHE 355 1.000 100.571 16.750 10.858 -99.200 -91.000 TYR 359 0.840 94.582 16.092 21.970 -99.200 -91.000 HIS 376 0.900 108.623 11.970 3.296 -99.200 -91.000 TYR 380 0.840 112.535 11.170 0.447 -99.200 -91.000 HIS 383 0.900 109.245 10.637 -5.603 -99.200 -91.000 TYR 384 0.840 104.642 12.404 -0.582 -99.200 -91.000 HIS 388 0.900 96.983 18.155 -8.294 -99.200 -91.000 PHE 389 1.000 96.355 18.264 -1.334 -99.200 -91.000