============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 6 1.000 13.213 -1.337 42.938 -99.200 -91.000 TYR 8 0.840 19.704 -3.494 42.765 -99.200 -91.000 PHE 17 1.000 25.898 7.259 26.830 -99.200 -91.000 TYR 31 0.840 11.525 -11.945 39.703 -99.200 -91.000 TYR 32 0.840 8.767 -4.013 38.181 -99.200 -91.000 HIS 50 0.900 20.704 12.300 23.558 -99.200 -91.000 HIS 63 0.900 0.893 0.590 21.222 -99.200 -91.000 PHE 65 1.000 1.838 -4.850 20.483 -99.200 -91.000 TYR 71 0.840 8.328 1.882 41.495 -99.200 -91.000 PHE 73 1.000 15.295 4.251 42.075 -99.200 -91.000 HIS 76 0.900 25.113 8.825 46.343 -99.200 -91.000 PHE 81 1.000 14.926 6.570 32.837 -99.200 -91.000 TYR 85 0.840 13.173 -10.050 32.559 -99.200 -91.000 PHE 92 1.000 22.713 -7.817 17.262 -99.200 -91.000 PHE 93 1.000 20.021 -14.619 22.591 -99.200 -91.000 HIS 94 0.900 14.883 -14.454 20.313 -99.200 -91.000 PHE 101 1.000 13.059 -13.264 13.337 -99.200 -91.000 PHE 108 1.000 2.870 -11.497 16.481 -99.200 -91.000 TYR 109 0.840 8.682 -11.038 15.942 -99.200 -91.000 TYR 119 0.840 0.350 5.527 22.246 -99.200 -91.000 HIS 121 0.900 5.393 8.314 13.504 -99.200 -91.000 TYR 128 0.840 12.366 4.185 19.006 -99.200 -91.000 HIS 143 0.900 1.711 -10.235 21.912 -99.200 -91.000 PHE 149 1.000 10.520 4.028 24.181 -99.200 -91.000 PHE 164 1.000 24.641 12.600 11.234 -99.200 -91.000 TYR 170 0.840 19.085 -0.485 12.026 -99.200 -91.000 TYR 181 0.840 15.426 14.223 10.772 -99.200 -91.000 TRP 187 1.040 6.136 5.791 8.601 -99.200 -91.000 TRP6 187 1.020 5.370 4.354 10.359 -99.200 -91.000 TRP 188 1.040 16.024 4.359 6.076 -99.200 -91.000 TRP6 188 1.020 16.377 4.211 3.754 -99.200 -91.000 TYR 195 0.840 17.091 -5.795 2.496 -99.200 -91.000 PHE 204 1.000 20.691 0.987 1.367 -99.200 -91.000 TYR 205 0.840 27.987 -4.800 6.940 -99.200 -91.000 HIS 209 0.900 29.699 3.716 11.914 -99.200 -91.000 PHE 213 1.000 26.912 7.777 7.544 -99.200 -91.000 PHE 223 1.000 13.973 -5.069 -4.300 -99.200 -91.000 HIS 260 0.900 2.573 -2.970 0.546 -99.200 -91.000 PHE 262 1.000 4.913 -8.214 4.553 -99.200 -91.000 PHE 263 1.000 2.374 -4.928 7.509 -99.200 -91.000 TRP 268 1.040 -3.574 -3.113 10.302 -99.200 -91.000 TRP6 268 1.020 -1.236 -3.150 10.775 -99.200 -91.000 HIS 270 0.900 -9.447 -9.171 15.831 -99.200 -91.000 TYR 272 0.840 -4.269 -0.840 21.355 -99.200 -91.000 PHE 280 1.000 10.932 -17.752 20.432 -99.200 -91.000 TYR 292 0.840 14.701 -17.185 24.875 -99.200 -91.000 PHE 293 1.000 17.538 -10.685 28.531 -99.200 -91.000 PHE 297 1.000 26.111 -7.280 27.622 -99.200 -91.000 HIS 303 0.900 16.902 16.890 42.625 -99.200 -91.000 PHE 304 1.000 20.125 14.456 35.884 -99.200 -91.000 PHE 307 1.000 15.213 10.531 36.310 -99.200 -91.000 TYR 309 0.840 5.890 7.921 36.103 -99.200 -91.000