============================================================================= 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 41 1.000 27.420 -12.781 46.475 -99.200 -91.000 HIS 52 0.900 32.906 -37.084 33.576 -99.200 -91.000 PHE 62 1.000 53.959 -39.415 30.019 -99.200 -91.000 PHE 77 1.000 52.668 -40.532 22.869 -99.200 -91.000 PHE 86 1.000 44.357 -28.626 36.278 -99.200 -91.000 PHE 89 1.000 42.523 -38.021 39.285 -99.200 -91.000 HIS 94 0.900 23.872 -37.932 41.102 -99.200 -91.000 HIS 97 0.900 30.154 -27.680 46.747 -99.200 -91.000 HIS 106 0.900 34.050 -41.769 40.670 -99.200 -91.000 PHE 108 1.000 43.824 -40.816 35.642 -99.200 -91.000 PHE 112 1.000 49.617 -36.466 28.598 -99.200 -91.000 TYR 113 0.840 49.236 -27.439 30.709 -99.200 -91.000 TRP 119 1.040 46.766 -36.047 23.252 -99.200 -91.000 TRP6 119 1.020 47.805 -37.882 24.319 -99.200 -91.000 PHE 126 1.000 33.135 -47.813 35.694 -99.200 -91.000 PHE 129 1.000 30.435 -43.673 28.058 -99.200 -91.000 PHE 130 1.000 27.589 -46.806 31.565 -99.200 -91.000 PHE 137 1.000 27.563 -38.168 26.661 -99.200 -91.000 HIS 142 0.900 18.573 -35.284 27.833 -99.200 -91.000 PHE 144 1.000 23.866 -43.989 33.151 -99.200 -91.000 PHE 159 1.000 18.621 -50.357 35.392 -99.200 -91.000 PHE 161 1.000 19.460 -44.909 26.434 -99.200 -91.000 PHE 162 1.000 22.089 -47.622 29.913 -99.200 -91.000 HIS 164 0.900 14.140 -49.365 24.405 -99.200 -91.000 TYR 176 0.840 23.750 -50.445 38.806 -99.200 -91.000 TYR 185 0.840 38.643 -38.537 42.085 -99.200 -91.000 PHE 187 1.000 44.486 -45.393 47.576 -99.200 -91.000 HIS 194 0.900 36.455 -43.327 22.678 -99.200 -91.000 TYR 196 0.840 42.329 -41.167 21.805 -99.200 -91.000 HIS 206 0.900 51.721 -49.029 14.065 -99.200 -91.000 TYR 207 0.840 43.073 -47.748 13.608 -99.200 -91.000 PHE 210 1.000 47.361 -43.360 24.359 -99.200 -91.000 HIS 211 0.900 45.909 -50.070 32.422 -99.200 -91.000 TRP 212 1.040 46.465 -42.173 32.487 -99.200 -91.000 TRP6 212 1.020 48.638 -41.323 32.269 -99.200 -91.000 TYR 234 0.840 30.027 -32.133 51.342 -99.200 -91.000 HIS 236 0.900 34.895 -41.021 49.118 -99.200 -91.000 PHE 250 1.000 54.410 -34.985 46.098 -99.200 -91.000 TRP 253 1.040 47.209 -43.449 38.131 -99.200 -91.000 TRP6 253 1.020 47.201 -41.534 39.537 -99.200 -91.000 TYR 256 0.840 51.996 -50.691 31.773 -99.200 -91.000 PHE 268 1.000 41.689 -58.713 16.935 -99.200 -91.000 PHE 270 1.000 37.039 -57.764 20.273 -99.200 -91.000 TRP 279 1.040 41.254 -53.485 21.367 -99.200 -91.000 TRP6 279 1.020 42.960 -52.149 20.447 -99.200 -91.000 PHE 299 1.000 37.205 -26.611 42.673 -99.200 -91.000 PHE 300 1.000 35.353 -19.369 38.389 -99.200 -91.000 PHE 330 1.000 29.921 -30.100 17.538 -99.200 -91.000 TYR 332 0.840 34.665 -34.121 25.846 -99.200 -91.000 TYR 338 0.840 26.081 -22.324 27.560 -99.200 -91.000 HIS 369 0.900 49.764 -4.728 22.237 -99.200 -91.000 TYR 376 0.840 44.561 -10.633 4.888 -99.200 -91.000 TYR 392 0.840 43.584 -32.935 9.690 -99.200 -91.000 PHE 412 1.000 23.828 -59.969 25.097 -99.200 -91.000 TYR 419 0