============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. HIS 8 0.900 55.906 21.140 -24.409 -99.200 -91.000 PHE 13 1.000 47.268 19.289 -12.629 -99.200 -91.000 PHE 32 1.000 43.742 7.912 -6.714 -99.200 -91.000 TYR 44 0.840 42.889 27.403 -6.808 -99.200 -91.000 HIS 46 0.900 42.470 21.771 1.470 -99.200 -91.000 TYR 55 0.840 34.563 19.329 10.661 -99.200 -91.000 HIS 61 0.900 34.263 27.939 0.393 -99.200 -91.000 TYR 74 0.840 20.468 21.272 18.067 -99.200 -91.000 TRP 78 1.040 28.465 22.902 10.990 -99.200 -91.000 TRP6 78 1.020 28.757 25.173 10.402 -99.200 -91.000 TRP 118 1.040 30.394 -8.010 -15.357 -99.200 -91.000 TRP6 118 1.020 29.983 -8.279 -17.674 -99.200 -91.000 PHE 124 1.000 34.270 2.641 -15.105 -99.200 -91.000 PHE 128 1.000 37.511 7.389 -16.022 -99.200 -91.000 PHE 132 1.000 34.757 10.267 -13.023 -99.200 -91.000 TYR 142 0.840 38.071 20.380 -1.100 -99.200 -91.000 PHE 146 1.000 39.138 6.410 2.648 -99.200 -91.000 TYR 167 0.840 27.186 16.323 2.450 -99.200 -91.000 PHE 191 1.000 47.067 4.768 -2.862 -99.200 -91.000 HIS 196 0.900 31.988 12.397 -5.112 -99.200 -91.000 TRP 212 1.040 23.166 17.772 -3.476 -99.200 -91.000 TRP6 212 1.020 24.248 17.362 -1.426 -99.200 -91.000 HIS 223 0.900 31.460 -0.334 -6.279 -99.200 -91.000 PHE 233 1.000 30.352 12.482 -13.688 -99.200 -91.000 TYR 237 0.840 21.749 11.346 0.726 -99.200 -91.000 PHE 248 1.000 38.713 -0.034 1.373 -99.200 -91.000 TRP 262 1.040 39.579 -10.396 5.449 -99.200 -91.000 TRP6 262 1.020 38.534 -8.281 5.319 -99.200 -91.000 HIS 266 0.900 23.699 -3.103 5.575 -99.200 -91.000 TYR 281 0.840 31.828 -7.082 22.915 -99.200 -91.000 PHE 286 1.000 18.370 -6.318 12.715 -99.200 -91.000 TRP 305 1.040 18.913 -7.785 30.985 -99.200 -91.000 TRP6 305 1.020 20.067 -9.444 29.729 -99.200 -91.000 TRP 316 1.040 35.719 -4.480 7.241 -99.200 -91.000 TRP6 316 1.020 37.671 -3.153 6.875 -99.200 -91.000 PHE 319 1.000 34.742 -18.268 12.793 -99.200 -91.000 PHE 334 1.000 27.513 5.559 16.099 -99.200 -91.000 PHE 335 1.000 24.983 9.161 5.803 -99.200 -91.000 PHE 359 1.000 21.481 16.864 12.967 -99.200 -91.000 TYR 371 0.840 9.728 19.148 15.078 -99.200 -91.000 TRP 372 1.040 13.865 13.451 13.549 -99.200 -91.000 TRP6 372 1.020 16.046 14.381 13.914 -99.200 -91.000 TRP 388 1.040 12.561 17.242 2.453 -99.200 -91.000 TRP6 388 1.020 13.609 16.646 0.413 -99.200 -91.000 TRP 393 1.040 6.079 20.358 6.834 -99.200 -91.000 TRP6 393 1.020 5.749 19.597 9.030 -99.200 -91.000 HIS 403 0.900 14.239 11.841 1.061 -99.200 -91.000 PHE 408 1.000 21.809 9.979 13.532 -99.200 -91.000 TRP 422 1.040 35.104 3.234 19.993 -99.200 -91.000 TRP6 422 1.020 35.039 4.223 17.839 -99.200 -91.000 PHE 435 1.000 21.893 -13.903 9.123 -99.200 -91.000 TYR 447 0.840 13.395 -18.082 12.327 -99.200 -91.000 TRP 452 1.040 28.112 -22.043 9.740 -99.200 -91.000 TRP6 452 1.020 28.211 -20.085 11.066 -99.200 -91.000 HIS 454 0.900 17.380 -23.613 9.918 -99.200 -91.000 PHE 457 1.000 16.696 -21.876 3.829 -99.200 -91.000 HIS 472 0.900 14.986 -1.164 -5.008 -99.200 -91.000 HIS 479 0.900 13.794 -13.575 -2.038 -99.200 -91.000 PHE 482 1.000 24.327 -14.553 4.973 -99.200 -91.000 PHE 487 1.000 24.879 -2.164 0.956 -99.200 -91.000 PHE 488 1.000 25.280 -10.534 -1.539 -99.200 -91.000 TYR 490 0.840 32.348 -12.759 -2.743 -99.200 -91.000 PHE 492 1.000 23.315 -14.900 -1.974 -99.200 -91.000 TYR 495 0.840 27.860 -13.283 1.586 -99.200 -91.000 HIS 498 0.900 34.722 -16.548 2.719 -99.200 -91.000 TRP 499 1.040 28.724 -15.537 5.391 -99.200 -91.000 TRP6 499 1.020 28.332 -15.227 7.691 -99.200 -91.000 HIS 504 0.900 33.128 -27.826 6.545 -99.200 -91.000 PHE 514 1.000 19.870 -16.485 18.816 -99.200 -91.000 HIS 515 0.900 14.541 -13.843 10.193 -99.200 -91.000 TRP 518 1.040 13.584 -5.408 15.740 -99.200 -91.000 TRP6 518 1.020 14.038 -7.194 17.251 -99.200 -91.000 PHE 519 1.000 10.867 -3.435 11.643 -99.200 -91.000 PHE 527 1.000 5.411 -1.391 13.196 -99.200 -91.000 TRP 529 1.040 8.858 -6.664 20.127 -99.200 -91.000 TRP6 529 1.020 8.387 -7.820 22.137 -99.200 -91.000 PHE 532 1.000 11.793 2.095 17.956 -99.200 -91.000 TRP 541 1.040 14.585 -17.450 24.213 -99.200 -91.000 TRP6 541 1.020 15.033 -18.054 21.963 -99.200 -91.000 PHE 543 1.000 24.196 -12.725 28.175 -99.200 -91.000 TYR 559 0.840 16.148 -25.944 18.590 -99.200 -91.000 PHE 580 1.000 6.163 -14.780 20.922 -99.200 -91.000 PHE 586 1.000 4.330 -16.118 5.891 -99.200 -91.000 TRP 587 1.040 6.296 -19.990 8.176 -99.200 -91.000 TRP6 587 1.020 8.517 -19.310 7.744 -99.200 -91.000 TYR 597 0.840 16.281 -14.568 -4.203 -99.200 -91.000 TYR 608 0.840 23.974 -31.874 -2.345 -99.200 -91.000