============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 5 1.000 6.997 25.589 86.009 -99.200 -91.000 PHE 14 1.000 1.655 32.188 79.020 -99.200 -91.000 PHE 30 1.000 -2.113 11.596 40.496 -99.200 -91.000 HIS 31 0.900 -4.294 6.006 49.293 -99.200 -91.000 PHE 34 1.000 2.081 6.454 41.004 -99.200 -91.000 PHE 54 1.000 0.457 12.432 69.807 -99.200 -91.000 PHE 59 1.000 5.821 17.225 74.522 -99.200 -91.000 TYR 62 0.840 12.418 18.534 74.423 -99.200 -91.000 HIS 69 0.900 35.015 20.870 81.156 -99.200 -91.000 TYR 73 0.840 39.661 15.622 73.596 -99.200 -91.000 HIS 80 0.900 39.728 22.500 61.036 -99.200 -91.000 TYR 81 0.840 31.962 25.382 61.245 -99.200 -91.000 TYR 102 0.840 7.604 43.094 53.597 -99.200 -91.000 TYR 118 0.840 0.903 33.991 73.763 -99.200 -91.000 TYR 120 0.840 1.908 38.975 66.890 -99.200 -91.000 TYR 148 0.840 1.108 42.317 71.551 -99.200 -91.000 TYR 157 0.840 1.676 25.463 65.822 -99.200 -91.000 PHE 191 1.000 22.212 35.374 65.201 -99.200 -91.000 TYR 195 0.840 19.616 33.270 59.796 -99.200 -91.000 PHE 198 1.000 26.840 28.977 57.588 -99.200 -91.000 HIS 199 0.900 19.787 30.521 53.360 -99.200 -91.000 PHE 217 1.000 26.100 21.253 47.741 -99.200 -91.000 TRP 218 1.040 23.293 14.586 44.978 -99.200 -91.000 TRP6 218 1.020 22.521 15.854 46.840 -99.200 -91.000 HIS 228 0.900 39.607 5.509 52.261 -99.200 -91.000 PHE 232 1.000 27.907 10.440 62.167 -99.200 -91.000 TYR 234 0.840 24.336 13.344 64.858 -99.200 -91.000 TYR 237 0.840 22.181 17.421 65.475 -99.200 -91.000 TRP 245 1.040 26.928 19.158 71.927 -99.200 -91.000 TRP6 245 1.020 29.194 18.851 71.271 -99.200 -91.000 PHE 246 1.000 21.543 24.953 71.762 -99.200 -91.000 TYR 258 0.840 27.080 37.225 64.529 -99.200 -91.000 HIS 260 0.900 27.635 37.632 76.781 -99.200 -91.000 TYR 265 0.840 16.644 36.966 69.492 -99.200 -91.000 TYR 268 0.840 13.815 32.737 71.194 -99.200 -91.000 HIS 273 0.900 7.569 31.173 78.478 -99.200 -91.000 HIS 274 0.900 9.491 25.222 73.848 -99.200 -91.000 TYR 276 0.840 1.399 19.710 72.845 -99.200 -91.000 HIS 280 0.900 4.279 28.852 80.844 -99.200 -91.000 TYR 281 0.840 6.829 22.512 76.707 -99.200 -91.000 PHE 282 1.000 9.495 28.641 81.646 -99.200 -91.000 PHE 297 1.000 21.806 30.225 64.502 -99.200 -91.000 TYR 314 0.840 40.213 7.712 64.450 -99.200 -91.000 PHE 322 1.000 35.767 16.126 59.204 -99.200 -91.000 TYR 327 0.840 19.139 21.115 54.717 -99.200 -91.000 TYR 335 0.840 41.332 12.119 58.215 -99.200 -91.000 TRP 337 1.040 45.572 7.866 56.136 -99.200 -91.000 TRP6 337 1.020 46.115 10.159 55.989 -99.200 -91.000 TYR 351 0.840 31.796 15.041 74.069 -99.200 -91.000 PHE 364 1.000 27.962 3.150 63.796 -99.200 -91.000 TRP 369 1.040 31.872 8.812 46.049 -99.200 -91.000 TRP6 369 1.020 30.672 10.701 46.771 -99.200 -91.000 PHE 374 1.000 24.042 16.122 52.529 -99.200 -91.000 TYR 378 0.840 20.391 5.501 47.533 -99.200 -91.000 PHE 379 1.000 25.754 12.085 46.759 -99.200 -91.000 TYR 385 0.840 27.111 15.585 28.537 -99.200 -91.000 PHE 387 1.000 31.363 17.005 32.723 -99.200 -91.000 HIS 390 0.900 21.427 12.226 36.276 -99.200 -91.000 HIS 399 0.900 6.311 4.730 43.057 -99.200 -91.000 TRP 404 1.040 -0.832 9.586 51.714 -99.200 -91.000 TRP6 404 1.020 -2.651 9.140 53.174 -99.200 -91.000 HIS 414 0.900 2.032 16.320 45.727 -99.200 -91.000 TRP 423 1.040 15.045 14.794 35.603 -99.200 -91.000 TRP6 423 1.020 17.045 14.580 34.359 -99.200 -91.000 HIS 424 0.900 18.009 14.383 38.431 -99.200 -91.000 HIS 428 0.900 11.452 0.522 31.446 -99.200 -91.000 TYR 430 0.840 9.738 11.739 33.725 -99.200 -91.000 PHE 433 1.000 6.105 9.921 39.032 -99.200 -91.000 PHE 451 1.000 14.822 10.952 30.632 -99.200 -91.000 TRP 458 1.040 20.738 17.957 35.920 -99.200 -91.000 TRP6 458 1.020 22.255 16.227 35.374 -99.200 -91.000 PHE 462 1.000 25.038 20.703 36.127 -99.200 -91.000 HIS 463 0.900 25.792 24.501 29.470 -99.200 -91.000 HIS 464 0.900 22.329 29.157 31.787 -99.200 -91.000 HIS 465 0.900 28.880 33.780 38.045 -99.200 -91.000 HIS 466 0.900 24.111 28.705 38.983 -99.200 -91.000 HIS 467 0.900 26.594 36.982 44.267 -99.200 -91.000 HIS 468 0.900 29.165 30.481 43.854 -99.200 -91.000