============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 19 1.000 21.069 -39.217 -27.851 -99.200 -91.000 PHE 26 1.000 20.819 -28.973 -44.560 -99.200 -91.000 TYR 31 0.840 29.014 -16.050 -42.090 -99.200 -91.000 PHE 41 1.000 44.190 -6.271 -41.851 -99.200 -91.000 TRP 50 1.040 25.268 -22.335 -54.305 -99.200 -91.000 TRP6 50 1.020 25.197 -21.158 -52.267 -99.200 -91.000 TRP 54 1.040 28.330 -25.338 -50.194 -99.200 -91.000 TRP6 54 1.020 30.007 -23.831 -50.907 -99.200 -91.000 TYR 59 0.840 31.890 -29.671 -37.986 -99.200 -91.000 PHE 71 1.000 49.785 -27.257 -20.086 -99.200 -91.000 PHE 74 1.000 46.131 -32.078 -20.008 -99.200 -91.000 HIS 75 0.900 40.520 -34.615 -25.036 -99.200 -91.000 TRP 80 1.040 39.471 -26.225 -24.255 -99.200 -91.000 TRP6 80 1.020 37.123 -25.947 -24.214 -99.200 -91.000 TYR 92 0.840 33.066 -21.429 -45.865 -99.200 -91.000 TRP 96 1.040 24.282 -30.282 -36.299 -99.200 -91.000 TRP6 96 1.020 25.777 -28.519 -35.700 -99.200 -91.000 TRP 110 1.040 28.630 -22.228 -29.465 -99.200 -91.000 TRP6 110 1.020 28.293 -21.995 -27.137 -99.200 -91.000 TYR 112 0.840 34.284 -19.378 -32.751 -99.200 -91.000 PHE 116 1.000 35.754 -10.761 -28.114 -99.200 -91.000 HIS 124 0.900 32.787 -34.697 -29.215 -99.200 -91.000 TYR 126 0.840 32.453 -24.743 -29.079 -99.200 -91.000 PHE 130 1.000 25.217 -35.456 -28.981 -99.200 -91.000 TYR 144 0.840 33.716 -15.083 -33.628 -99.200 -91.000 PHE 151 1.000 37.079 -8.964 -32.962 -99.200 -91.000 PHE 167 1.000 29.850 -4.079 -38.176 -99.200 -91.000 TRP 175 1.040 22.696 -17.735 -44.845 -99.200 -91.000 TRP6 175 1.020 21.735 -19.697 -43.922 -99.200 -91.000 PHE 183 1.000 18.436 -24.483 -44.218 -99.200 -91.000 PHE 193 1.000 23.520 -22.158 -27.527 -99.200 -91.000 HIS 204 0.900 25.836 -9.758 -32.138 -99.200 -91.000 HIS 211 0.900 15.819 -3.649 -30.861 -99.200 -91.000 PHE 214 1.000 19.658 -10.522 -30.090 -99.200 -91.000 PHE 224 1.000 28.605 -4.285 -21.925 -99.200 -91.000 TRP 228 1.040 37.789 -11.033 -19.877 -99.200 -91.000 TRP6 228 1.020 36.180 -11.628 -21.533 -99.200 -91.000 TYR 234 0.840 47.159 6.190 -26.142 -99.200 -91.000 PHE 275 1.000 56.268 -11.282 -30.019 -99.200 -91.000 TYR 279 0.840 52.482 -3.906 -18.807 -99.200 -91.000 PHE 287 1.000 45.826 -6.878 -32.786 -99.200 -91.000 PHE 295 1.000 28.370 -5.245 -32.980 -99.200 -91.000 PHE 309 1.000 19.649 -2.567 -21.280 -99.200 -91.000 PHE 326 1.000 41.584 -18.198 -17.774 -99.200 -91.000 TYR 329 0.840 47.452 -22.171 -20.319 -99.200 -91.000 PHE 334 1.000 49.063 -21.415 -8.802 -99.200 -91.000 PHE 347 1.000 47.554 -14.051 -3.256 -99.200 -91.000 PHE 354 1.000 46.804 -14.669 -13.670 -99.200 -91.000 PHE 355 1.000 44.805 -8.381 -10.781 -99.200 -91.000 PHE 361 1.000 45.969 1.728 -2.013 -99.200 -91.000 PHE 368 1.000 42.711 -5.285 4.571 -99.200 -91.000 HIS 369 0.900 39.856 -5.319 0.532 -99.200 -91.000 TYR 370 0.840 39.784 -12.098 -3.513 -99.200 -91.000 TRP 373 1.040 45.367 -16.837 5.121 -99.200 -91.000 TRP6 373 1.020 44.589 -16.917 2.913 -99.200 -91.000 TYR 382 0.840 49.281 -17.003 1.211 -99.200 -91.000 TYR 393 0.840 40.188 -7.547 -12.668 -99.200 -91.000 PHE 395 1.000 36.579 -15.427 -17.032 -99.200 -91.000 PHE 402 1.000 24.635 -7.969 -19.340 -99.200 -91.000 PHE 406 1.000 19.086 -6.968 -20.299 -99.200 -91.000 TRP 409 1.040 17.691 0.477 -17.344 -99.200 -91.000 TRP6 409 1.020 16.729 2.608 -17.825 -99.200 -91.000 PHE 414 1.000 14.174 -16.300 -15.774 -99.200 -91.000 PHE 415 1.000 24.625 -14.946 -12.196 -99.200 -91.000 TYR 416 0.840 24.615 -20.767 -15.733 -99.200 -91.000 TYR 417 0.840 28.753 -20.707 -7.736 -99.200 -91.000 PHE 418 1.000 28.138 -26.909 -14.654 -99.200 -91.000 HIS 420 0.900 28.976 -32.930 -12.032 -99.200 -91.000 TRP 427 1.040 42.200 -28.980 -17.930 -99.200 -91.000 TRP6 427 1.020 44.285 -27.954 -18.391 -99.200 -91.000 TRP 430 1.040 45.876 -28.029 -8.847 -99.200 -91.000 TRP6 430 1.020 45.747 -25.800 -9.676 -99.200 -91.000 HIS 435 0.900 36.250 -19.667 -18.935 -99.200 -91.000 TYR 437 0.840 36.840 -28.407 -19.193 -99.200 -91.000 PHE 441 1.000 27.883 -32.046 -17.407 -99.200 -91.000 PHE 443 1.000 26.645 -26.698 -27.804 -99.200 -91.000 TYR 453 0.840 30.194 -36.946 -20.250 -99.200 -91.000 TRP 468 1.040 21.405 -23.246 -21.641 -99.200 -91.000 TRP6 468 1.020 21.534 -23.252 -19.268 -99.200 -91.000 PHE 471 1.000 16.254 -17.305 -21.715 -99.200 -91.000 TYR 474 0.840 7.660 -22.978 -24.567 -99.200 -91.000 TRP 487 1.040 17.030 -19.877 -12.651 -99.200 -91.000 TRP6 487 1.020 18.339 -20.848 -14.381 -99.200 -91.000 PHE 490 1.000 20.706 -11.076 -10.123 -99.200 -91.000 TYR 497 0.840 23.532 -17.857 -6.197 -99.200 -91.000 PHE 518 1.000 39.384 -5.496 -3.778 -99.200 -91.000 TRP 519 1.040 37.440 -8.509 -7.371 -99.200 -91.000 TRP6 519 1.020 39.666 -7.967 -8.005 -99.200 -91.000 PHE 522 1.000 40.001 0.184 -3.399 -99.200 -91.000 PHE 523 1.000 41.828 -3.713 -8.998 -99.200 -91.000