============================================================================= 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 -7.794 35.416 59.564 -99.200 -91.000 PHE 4 1.000 -9.579 38.807 52.743 -99.200 -91.000 TYR 20 0.840 -10.130 29.403 37.555 -99.200 -91.000 PHE 35 1.000 3.288 48.478 39.399 -99.200 -91.000 HIS 39 0.900 1.660 44.812 36.330 -99.200 -91.000 HIS 44 0.900 1.603 40.403 34.147 -99.200 -91.000 HIS 45 0.900 5.421 43.820 29.959 -99.200 -91.000 HIS 53 0.900 2.527 20.384 24.651 -99.200 -91.000 TYR 55 0.840 10.259 23.426 29.340 -99.200 -91.000 TYR 61 0.840 11.304 22.179 34.170 -99.200 -91.000 TRP 72 1.040 -1.980 27.286 29.495 -99.200 -91.000 TRP6 72 1.020 -2.464 29.192 30.820 -99.200 -91.000 TYR 73 0.840 -6.139 22.694 24.018 -99.200 -91.000 HIS 80 0.900 -15.333 37.872 27.716 -99.200 -91.000 HIS 81 0.900 -11.228 38.565 28.276 -99.200 -91.000 PHE 84 1.000 -2.684 26.437 22.399 -99.200 -91.000 PHE 92 1.000 16.153 27.282 13.187 -99.200 -91.000 PHE 100 1.000 15.924 24.854 23.481 -99.200 -91.000 HIS 111 0.900 8.533 12.743 29.211 -99.200 -91.000 TRP 127 1.040 7.119 26.088 8.582 -99.200 -91.000 TRP6 127 1.020 8.143 24.257 9.669 -99.200 -91.000 TYR 136 0.840 21.821 25.998 11.740 -99.200 -91.000 PHE 140 1.000 5.607 22.140 13.446 -99.200 -91.000 PHE 148 1.000 -3.348 35.073 21.329 -99.200 -91.000 TYR 156 0.840 -6.120 31.178 35.042 -99.200 -91.000 HIS 170 0.900 -3.205 50.890 40.605 -99.200 -91.000 PHE 176 1.000 5.839 39.451 52.902 -99.200 -91.000 TYR 192 0.840 -5.682 44.406 53.802 -99.200 -91.000 TRP 204 1.040 9.373 44.828 42.469 -99.200 -91.000 TRP6 204 1.020 8.341 44.735 40.341 -99.200 -91.000 TYR 221 0.840 20.169 38.179 34.165 -99.200 -91.000 PHE 227 1.000 5.122 42.844 19.131 -99.200 -91.000 PHE 228 1.000 12.393 43.413 14.473 -99.200 -91.000 TYR 235 0.840 8.937 35.681 7.661 -99.200 -91.000 PHE 241 1.000 7.560 31.765 10.474 -99.200 -91.000 PHE 244 1.000 11.125 32.118 15.585 -99.200 -91.000 TYR 253 0.840 18.812 35.526 18.590 -99.200 -91.000 TYR 254 0.840 11.863 34.922 23.501 -99.200 -91.000 PHE 256 1.000 5.907 34.712 20.909 -99.200 -91.000 PHE 259 1.000 -0.334 34.986 16.702 -99.200 -91.000 TYR 268 0.840 20.925 37.202 22.288 -99.200 -91.000 HIS 269 0.900 15.445 32.338 27.160 -99.200 -91.000 PHE 271 1.000 23.240 41.183 26.664 -99.200 -91.000 PHE 284 1.000 13.387 47.556 21.255 -99.200 -91.000 TYR 287 0.840 20.554 49.798 28.166 -99.200 -91.000 PHE 297 1.000 16.959 34.128 14.604 -99.200 -91.000 TYR 301 0.840 20.223 31.719 11.642 -99.200 -91.000 TYR 317 0.840 14.031 36.122 30.201 -99.200 -91.000 HIS 324 0.900 16.352 23.049 36.446 -99.200 -91.000 PHE 325 1.000 9.845 27.069 36.181 -99.200 -91.000 HIS 330 0.900 10.167 30.460 55.316 -99.200 -91.000 HIS 333 0.900 7.849 30.919 59.352 -99.200 -91.000 PHE 342 1.000 7.654 30.564 38.555 -99.200 -91.000 HIS 345 0.900 12.327 27.706 32.176 -99.200 -91.000 PHE 347 1.000 1.532 33.592 30.958 -99.200 -91.000 PHE 349 1.000 6.419 24.678 32.462 -99.200 -91.000 HIS 368 0.900 0.081 18.778 39.466 -99.200 -91.000 PHE 373 1.000 9.839 22.782 39.086 -99.200 -91.000