============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 3 1.000 45.725 -25.468 21.848 -99.200 -91.000 TRP 6 1.040 52.044 -21.204 19.383 -99.200 -91.000 TRP6 6 1.020 53.175 -19.297 18.553 -99.200 -91.000 HIS 33 0.900 45.133 -29.569 19.244 -99.200 -91.000 HIS 36 0.900 40.801 -26.404 22.188 -99.200 -91.000 TRP 48 1.040 34.130 -7.450 21.682 -99.200 -91.000 TRP6 48 1.020 35.327 -6.385 23.412 -99.200 -91.000 HIS 53 0.900 32.323 -4.154 17.787 -99.200 -91.000 HIS 70 0.900 34.613 -21.881 28.274 -99.200 -91.000 TRP 76 1.040 35.154 -13.460 26.763 -99.200 -91.000 TRP6 76 1.020 37.215 -14.512 26.254 -99.200 -91.000 HIS 79 0.900 30.789 -8.136 27.269 -99.200 -91.000 TYR 94 0.840 25.327 -10.324 28.042 -99.200 -91.000 HIS 98 0.900 21.503 -15.480 36.336 -99.200 -91.000 TYR 106 0.840 32.336 -9.904 35.231 -99.200 -91.000 TRP 114 1.040 21.279 -6.646 26.214 -99.200 -91.000 TRP6 114 1.020 22.357 -4.607 25.673 -99.200 -91.000 TRP 121 1.040 10.334 -4.707 32.737 -99.200 -91.000 TRP6 121 1.020 8.303 -3.584 32.284 -99.200 -91.000 PHE 145 1.000 24.556 5.376 32.860 -99.200 -91.000 PHE 147 1.000 23.137 -0.277 42.774 -99.200 -91.000 PHE 190 1.000 34.263 22.609 31.492 -99.200 -91.000 PHE 195 1.000 33.148 18.150 25.383 -99.200 -91.000 HIS 198 0.900 27.049 11.593 21.108 -99.200 -91.000 PHE 208 1.000 31.483 24.257 27.769 -99.200 -91.000 HIS 221 0.900 42.538 25.133 27.621 -99.200 -91.000 PHE 223 1.000 41.890 18.893 27.978 -99.200 -91.000 HIS 244 0.900 43.379 21.155 24.258 -99.200 -91.000 HIS 251 0.900 42.801 4.257 30.237 -99.200 -91.000 HIS 257 0.900 47.322 17.579 24.866 -99.200 -91.000 HIS 260 0.900 52.124 20.656 26.742 -99.200 -91.000 HIS 261 0.900 47.480 22.423 26.211 -99.200 -91.000 PHE 267 1.000 33.799 21.907 36.323 -99.200 -91.000 TRP 272 1.040 31.981 6.247 38.645 -99.200 -91.000 TRP6 272 1.020 33.787 4.794 38.209 -99.200 -91.000 PHE 281 1.000 38.305 13.462 35.073 -99.200 -91.000 TRP 292 1.040 27.835 20.714 36.410 -99.200 -91.000 TRP6 292 1.020 28.319 22.004 34.489 -99.200 -91.000 TYR 295 0.840 27.431 8.373 38.276 -99.200 -91.000 TRP 303 1.040 39.159 10.007 40.400 -99.200 -91.000 TRP6 303 1.020 39.101 7.638 40.624 -99.200 -91.000 TYR 306 0.840 35.897 21.272 45.689 -99.200 -91.000 PHE 312 1.000 13.481 19.616 44.180 -99.200 -91.000 PHE 321 1.000 23.107 8.832 52.587 -99.200 -91.000 TYR 322 0.840 26.232 13.345 45.772 -99.200 -91.000 HIS 325 0.900 32.779 20.966 50.484 -99.200 -91.000 PHE 333 1.000 21.690 18.812 37.463 -99.200 -91.000 PHE 363 1.000 8.757 11.542 23.153 -99.200 -91.000 TYR 367 0.840 19.230 3.359 30.425 -99.200 -91.000 TRP 390 1.040 4.744 9.879 20.351 -99.200 -91.000 TRP6 390 1.020 4.730 12.133 19.628 -99.200 -91.000 PHE 405 1.000 3.452 -3.691 32.674 -99.200 -91.000 HIS 407 0.900 -4.451 -7.634 25.755 -99.200 -91.000 PHE 418 1.000 6.169 1.460 21.518 -99.200 -91.000 HIS 424 0.900 17.930 17.847 20.205 -99.200 -91.000 TYR 427 0.840 13.892 14.356 21.153 -99.200 -91.000 TYR 431 0.840 9.815 16.644 23.930 -99.200 -91.000 HIS 433 0.900 1.668 17.124 16.542 -99.200 -91.000 PHE 437 1.000 9.009 13.717 29.603 -99.200 -91.000 HIS 441 0.900 11.150 6.814 42.131 -99.200 -91.000 TYR 443 0.840 19.093 7.336 35.034 -99.200 -91.000 HIS 446 0.900 18.714 12.620 35.122 -99.200 -91.000 TRP 454 1.040 14.186 25.454 24.184 -99.200 -91.000 TRP6 454 1.020 14.500 27.624 25.064 -99.200 -91.000 PHE 467 1.000 22.076 15.395 41.013 -99.200 -91.000 HIS 477 0.900 12.286 24.716 44.262 -99.200 -91.000 HIS 478 0.900 16.282 25.071 41.019 -99.200 -91.000 PHE 492 1.000 3.283 10.099 37.244 -99.200 -91.000 HIS 510 0.900 0.985 22.296 27.072 -99.200 -91.000 PHE 523 1.000 14.546 26.155 29.930 -99.200 -91.000 HIS 524 0.900 16.432 34.361 32.104 -99.200 -91.000 PHE 528 1.000 24.005 27.033 34.576 -99.200 -91.000 PHE 532 1.000 30.492 26.309 35.342 -99.200 -91.000 HIS 543 0.900 41.271 23.825 46.307 -99.200 -91.000 TRP 545 1.040 43.744 32.448 40.132 -99.200 -91.000 TRP6 545 1.020 41.777 33.654 39.645 -99.200 -91.000