============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. HIS 6 0.900 54.614 21.720 3.673 -99.200 -91.000 PHE 11 1.000 50.889 23.946 2.754 -99.200 -91.000 TRP 14 1.040 44.632 13.898 3.929 -99.200 -91.000 TRP6 14 1.020 44.269 15.727 5.373 -99.200 -91.000 TRP 15 1.040 47.720 10.935 -3.622 -99.200 -91.000 TRP6 15 1.020 46.591 12.719 -4.660 -99.200 -91.000 HIS 16 0.900 43.379 8.483 1.509 -99.200 -91.000 HIS 36 0.900 33.492 12.760 -12.213 -99.200 -91.000 TYR 38 0.840 35.475 19.698 -9.847 -99.200 -91.000 PHE 50 1.000 49.467 26.642 -6.157 -99.200 -91.000 HIS 51 0.900 54.024 21.213 -1.469 -99.200 -91.000 PHE 54 1.000 42.157 10.823 -2.561 -99.200 -91.000 TYR 56 0.840 39.113 11.992 0.976 -99.200 -91.000 TYR 68 0.840 15.453 -6.504 2.212 -99.200 -91.000 TRP 99 1.040 35.339 15.454 1.544 -99.200 -91.000 TRP6 99 1.020 34.251 13.473 0.868 -99.200 -91.000 PHE 102 1.000 43.577 23.665 2.816 -99.200 -91.000 TYR 104 0.840 43.613 27.795 6.685 -99.200 -91.000 HIS 106 0.900 51.704 30.847 9.252 -99.200 -91.000 TYR 135 0.840 36.917 32.278 0.485 -99.200 -91.000 PHE 158 1.000 36.460 27.580 0.260 -99.200 -91.000 PHE 162 1.000 34.720 25.483 -10.843 -99.200 -91.000 TYR 167 0.840 19.881 18.987 -13.267 -99.200 -91.000 PHE 169 1.000 18.712 18.903 -8.553 -99.200 -91.000 TYR 176 0.840 14.341 16.697 -7.692 -99.200 -91.000 PHE 195 1.000 34.468 19.912 4.314 -99.200 -91.000 PHE 199 1.000 48.092 22.402 11.254 -99.200 -91.000 HIS 207 0.900 50.092 14.419 24.715 -99.200 -91.000 TRP 226 1.040 36.171 -2.908 18.024 -99.200 -91.000 TRP6 226 1.020 35.312 -4.112 16.190 -99.200 -91.000 TYR 233 0.840 46.834 6.889 15.563 -99.200 -91.000 PHE 234 1.000 39.891 3.209 12.956 -99.200 -91.000 TYR 239 0.840 42.607 2.139 9.054 -99.200 -91.000 TRP 240 1.040 37.643 -3.741 3.784 -99.200 -91.000 TRP6 240 1.020 39.914 -3.474 3.180 -99.200 -91.000 HIS 256 0.900 27.306 -1.135 15.051 -99.200 -91.000 TYR 264 0.840 39.123 7.787 27.701 -99.200 -91.000 TRP 265 1.040 40.058 10.821 21.872 -99.200 -91.000 TRP6 265 1.020 40.737 12.405 23.471 -99.200 -91.000 TYR 267 0.840 43.817 11.727 16.405 -99.200 -91.000 TYR 273 0.840 37.144 7.087 2.814 -99.200 -91.000 TYR 280 0.840 32.052 7.038 20.947 -99.200 -91.000 PHE 281 1.000 28.373 -1.116 23.383 -99.200 -91.000 PHE 286 1.000 30.057 9.517 24.347 -99.200 -91.000 TYR 287 0.840 37.370 13.311 25.009 -99.200 -91.000 HIS 291 0.900 41.386 18.429 11.145 -99.200 -91.000 TYR 299 0.840 27.566 0.310 7.544 -99.200 -91.000 TYR 301 0.840 16.509 4.693 2.809 -99.200 -91.000 TYR 309 0.840 25.012 -4.284 10.727 -99.200 -91.000 TRP 322 1.040 29.674 10.475 14.523 -99.200 -91.000 TRP6 322 1.020 31.939 9.817 14.620 -99.200 -91.000 TRP 323 1.040 23.158 3.952 17.699 -99.200 -91.000 TRP6 323 1.020 22.805 1.868 16.650 -99.200 -91.000 HIS 324 0.900 27.091 5.224 25.014 -99.200 -91.000 TRP 333 1.040 30.750 12.358 20.642 -99.200 -91.000 TRP6 333 1.020 29.758 13.121 18.638 -99.200 -91.000 TYR 334 0.840 34.502 17.353 25.695 -99.200 -91.000 PHE 345 1.000 17.370 5.399 10.294 -99.200 -91.000 PHE 350 1.000 26.305 10.367 21.118 -99.200 -91.000 TYR 363 0.840 30.199 15.966 12.780 -99.200 -91.000 PHE 369 1.000 24.532 12.708 -2.924 -99.200 -91.000 PHE 370 1.000 20.984 5.784 0.685 -99.200 -91.000 PHE 371 1.000 13.075 10.817 1.156 -99.200 -91.000 TYR 379 0.840 21.583 13.880 22.608 -99.200 -91.000 HIS 385 0.900 33.208 26.087 17.797 -99.200 -91.000 PHE 388 1.000 29.712 22.590 3.506 -99.200 -91.000 TRP 389 1.040 26.749 19.203 10.230 -99.200 -91.000 TRP6 389 1.020 25.361 19.840 12.027 -99.200 -91.000 HIS 390 0.900 24.669 16.449 0.600 -99.200 -91.000 TYR 399 0.840 14.049 16.972 17.993 -99.200 -91.000 TYR 400 0.840 17.120 16.766 23.751 -99.200 -91.000 TRP 411 1.040 24.386 21.118 -1.011 -99.200 -91.000 TRP6 411 1.020 26.425 21.594 -2.091 -99.200 -91.000 HIS 414 0.900 14.469 14.809 -2.035 -99.200 -91.000 TRP 423 1.040 9.812 15.115 13.712 -99.200 -91.000 TRP6 423 1.020 8.505 14.342 11.886 -99.200 -91.000 HIS 440 0.900 23.686 25.060 -3.670 -99.200 -91.000 TYR 443 0.840 12.879 21.757 1.101 -99.200 -91.000 PHE 460 1.000 1.212 16.063 18.836 -99.200 -91.000 TYR 461 0.840 7.857 8.961 13.855 -99.200 -91.000 PHE 490 1.000 9.074 32.150 11.063 -99.200 -91.000 TYR 498 0.840 6.619 27.299 18.427 -99.200 -91.000 PHE 501 1.000 11.157 30.494 17.494 -99.200 -91.000 PHE 508 1.000 14.416 33.602 3.154 -99.200 -91.000 TRP 539 1.040 11.857 37.590 6.090 -99.200 -91.000 TRP6 539 1.020 9.614 36.930 6.484 -99.200 -91.000 PHE 551 1.000 1.399 40.161 7.583 -99.200 -91.000 PHE 559 1.000 4.681 34.827 9.318 -99.200 -91.000 TYR 565 0.840 -1.395 31.185 15.975 -99.200 -91.000 TRP 566 1.040 -3.655 41.498 14.266 -99.200 -91.000 TRP6 566 1.020 -2.368 41.621 12.288 -99.200 -91.000 TRP 569 1.040 1.882 37.470 14.150 -99.200 -91.000 TRP6 569 1.020 2.518 38.733 12.260 -99.200 -91.000