============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 59.848 28.094 -15.557 -99.200 -91.000 PHE 4 1.000 61.127 32.941 -9.649 -99.200 -91.000 TYR 20 0.840 61.291 26.629 6.942 -99.200 -91.000 PHE 35 1.000 47.864 44.642 1.454 -99.200 -91.000 HIS 39 0.900 49.546 41.731 5.193 -99.200 -91.000 HIS 44 0.900 49.744 37.851 8.253 -99.200 -91.000 HIS 45 0.900 45.976 42.056 11.566 -99.200 -91.000 HIS 53 0.900 49.161 20.112 21.185 -99.200 -91.000 TYR 55 0.840 41.397 22.056 15.989 -99.200 -91.000 TYR 61 0.840 40.230 20.058 11.608 -99.200 -91.000 TRP 72 1.040 53.503 25.956 15.035 -99.200 -91.000 TRP6 72 1.020 53.934 27.563 13.351 -99.200 -91.000 TYR 73 0.840 57.698 22.568 21.175 -99.200 -91.000 HIS 80 0.900 66.527 36.938 14.719 -99.200 -91.000 HIS 81 0.900 62.417 37.422 14.056 -99.200 -91.000 PHE 84 1.000 54.204 26.541 22.240 -99.200 -91.000 PHE 92 1.000 35.690 28.957 31.177 -99.200 -91.000 PHE 100 1.000 35.788 24.590 21.666 -99.200 -91.000 HIS 111 0.900 42.930 11.627 18.352 -99.200 -91.000 TRP 127 1.040 44.440 28.208 35.648 -99.200 -91.000 TRP6 127 1.020 43.247 26.255 35.057 -99.200 -91.000 TYR 136 0.840 29.906 27.854 32.820 -99.200 -91.000 PHE 140 1.000 46.008 23.828 31.735 -99.200 -91.000 PHE 148 1.000 54.652 35.270 21.506 -99.200 -91.000 TYR 156 0.840 57.629 28.745 8.867 -99.200 -91.000 HIS 170 0.900 54.169 46.832 -0.134 -99.200 -91.000 PHE 176 1.000 45.591 33.138 -9.984 -99.200 -91.000 TYR 192 0.840 57.361 37.765 -11.799 -99.200 -91.000 TRP 204 1.040 42.234 40.486 -0.809 -99.200 -91.000 TRP6 204 1.020 43.187 40.793 1.338 -99.200 -91.000 TYR 221 0.840 31.564 35.370 8.761 -99.200 -91.000 PHE 227 1.000 46.674 42.828 22.588 -99.200 -91.000 PHE 228 1.000 39.478 44.619 26.826 -99.200 -91.000 TYR 235 0.840 42.748 38.232 35.032 -99.200 -91.000 PHE 241 1.000 44.016 33.943 33.111 -99.200 -91.000 PHE 244 1.000 40.576 33.227 27.950 -99.200 -91.000 TYR 253 0.840 32.506 35.668 24.361 -99.200 -91.000 TYR 254 0.840 39.721 34.626 19.857 -99.200 -91.000 PHE 256 1.000 45.710 34.628 22.295 -99.200 -91.000 PHE 259 1.000 51.812 35.904 26.246 -99.200 -91.000 TYR 268 0.840 30.782 37.120 20.543 -99.200 -91.000 HIS 269 0.900 36.301 31.115 16.724 -99.200 -91.000 PHE 271 1.000 28.821 39.990 15.714 -99.200 -91.000 PHE 284 1.000 38.607 47.210 19.540 -99.200 -91.000 TYR 287 0.840 31.317 47.737 12.381 -99.200 -91.000 PHE 297 1.000 34.604 35.420 28.423 -99.200 -91.000 TYR 301 0.840 31.473 33.635 31.861 -99.200 -91.000 TYR 317 0.840 37.681 34.227 12.965 -99.200 -91.000 HIS 324 0.900 35.279 20.258 9.070 -99.200 -91.000 PHE 325 1.000 41.742 24.247 8.726 -99.200 -91.000 HIS 330 0.900 41.471 24.282 -10.584 -99.200 -91.000 HIS 333 0.900 43.917 23.773 -14.717 -99.200 -91.000 PHE 342 1.000 43.841 27.253 5.736 -99.200 -91.000 HIS 345 0.900 39.143 25.590 12.465 -99.200 -91.000 PHE 347 1.000 49.988 31.616 12.624 -99.200 -91.000 PHE 349 1.000 45.061 22.566 12.819 -99.200 -91.000 HIS 368 0.900 51.343 15.896 7.036 -99.200 -91.000 PHE 373 1.000 41.719 19.578 6.674 -99.200 -91.000