============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 21 0.840 5.248 68.498 -3.267 -99.200 -91.000 HIS 32 0.900 -6.087 53.380 3.468 -99.200 -91.000 TYR 58 0.840 9.865 55.181 -12.783 -99.200 -91.000 HIS 65 0.900 7.696 38.325 -5.403 -99.200 -91.000 TYR 69 0.840 8.484 48.789 -0.818 -99.200 -91.000 TYR 70 0.840 11.995 51.237 -8.712 -99.200 -91.000 TYR 89 0.840 0.086 52.230 5.001 -99.200 -91.000 TYR 90 0.840 2.866 46.805 3.713 -99.200 -91.000 PHE 95 1.000 9.895 59.349 0.694 -99.200 -91.000 TYR 112 0.840 10.200 39.944 -2.798 -99.200 -91.000 TYR 117 0.840 -2.783 36.132 4.570 -99.200 -91.000 PHE 124 1.000 -3.575 39.080 25.885 -99.200 -91.000 TYR 125 0.840 -6.683 30.969 28.394 -99.200 -91.000 TRP 129 1.040 -3.112 43.888 24.401 -99.200 -91.000 TRP6 129 1.020 -2.292 43.591 22.197 -99.200 -91.000 HIS 131 0.900 -11.476 51.576 21.246 -99.200 -91.000 PHE 140 1.000 5.311 49.023 17.074 -99.200 -91.000 TYR 141 0.840 -0.463 45.273 15.263 -99.200 -91.000 TYR 149 0.840 -6.000 43.200 16.699 -99.200 -91.000 TYR 151 0.840 -11.458 41.279 19.816 -99.200 -91.000 TYR 158 0.840 -20.744 40.223 24.912 -99.200 -91.000 HIS 159 0.900 -12.430 34.731 21.044 -99.200 -91.000 TRP 164 1.040 -20.050 30.379 21.606 -99.200 -91.000 TRP6 164 1.020 -21.355 29.695 19.731 -99.200 -91.000 TYR 168 0.840 -18.000 41.574 20.591 -99.200 -91.000 PHE 190 1.000 -10.909 43.598 14.398 -99.200 -91.000 TRP 192 1.040 -14.796 39.136 16.588 -99.200 -91.000 TRP6 192 1.020 -16.360 37.372 16.695 -99.200 -91.000 HIS 195 0.900 -12.077 29.288 22.801 -99.200 -91.000 TRP 202 1.040 -20.087 19.084 16.793 -99.200 -91.000 TRP6 202 1.020 -18.901 20.867 15.807 -99.200 -91.000 PHE 214 1.000 -17.594 33.901 11.825 -99.200 -91.000 TYR 218 0.840 -19.842 41.625 5.297 -99.200 -91.000 PHE 225 1.000 -16.000 37.529 9.314 -99.200 -91.000 PHE 228 1.000 -8.548 31.750 17.324 -99.200 -91.000 PHE 229 1.000 -13.866 24.518 16.101 -99.200 -91.000 TYR 248 0.840 -23.610 26.178 6.563 -99.200 -91.000 PHE 253 1.000 -19.922 35.751 6.751 -99.200 -91.000 TYR 270 0.840 -2.857 24.423 21.059 -99.200 -91.000 TRP 274 1.040 -0.981 19.787 24.532 -99.200 -91.000 TRP6 274 1.020 -2.658 21.358 25.144 -99.200 -91.000 TYR 279 0.840 -8.082 17.754 15.395 -99.200 -91.000 TRP 295 1.040 2.161 23.096 14.193 -99.200 -91.000 TRP6 295 1.020 0.878 21.219 14.936 -99.200 -91.000 TRP 311 1.040 5.222 15.319 12.763 -99.200 -91.000 TRP6 311 1.020 3.130 15.855 13.711 -99.200 -91.000 TYR 321 0.840 -2.343 32.663 9.481 -99.200 -91.000 TRP 323 1.040 -1.331 31.191 18.935 -99.200 -91.000 TRP6 323 1.020 -3.631 31.475 19.008 -99.200 -91.000 TRP 324 1.040 7.235 31.987 18.418 -99.200 -91.000 TRP6 324 1.020 8.505 33.890 18.784 -99.200 -91.000 PHE 326 1.000 9.242 36.045 23.470 -99.200 -91.000 TYR 331 0.840 3.617 30.303 29.738 -99.200 -91.000 HIS 335 0.900 9.151 35.581 35.914 -99.200 -91.000 TYR 342 0.840 16.527 33.633 21.845 -99.200 -91.000 PHE 355 1.000 6.392 33.514 13.287 -99.200 -91.000 HIS 362 0.900 1.808 43.709 31.597 -99.200 -91.000 TYR 371 0.840 11.100 47.731 15.294 -99.200 -91.000 TYR 376 0.840 11.052 34.645 11.604 -99.200 -91.000 TRP 378 1.040 9.363 43.017 4.291 -99.200 -91.000 TRP6 378 1.020 7.322 43.875 3.394 -99.200 -91.000 TYR 383 0.840 14.747 38.479 13.601 -99.200 -91.000 TRP 386 1.040 21.624 39.419 20.588 -99.200 -91.000 TRP6 386 1.020 20.729 40.083 22.711 -99.200 -91.000 TRP 389 1.040 15.825 43.322 22.847 -99.200 -91.000 TRP6 389 1.020 17.645 44.216 24.083 -99.200 -91.000 PHE 407 1.000 12.178 47.158 33.463 -99.200 -91.000 HIS 410 0.900 20.371 43.176 33.378 -99.200 -91.000 HIS 419 0.900 3.028 26.104 28.778 -99.200 -91.000 TYR 421 0.840 9.735 29.538 25.027 -99.200 -91.000 PHE 436 1.000 31.450 38.922 43.977 -99.200 -91.000 PHE 440 1.000 31.983 36.544 49.144 -99.200 -91.000 TYR 442 0.840 36.030 40.377 45.549 -99.200 -91.000 PHE 447 1.000 33.071 44.767 45.072 -99.200 -91.000 TYR 452 0.840 28.293 49.924 33.764 -99.200 -91.000 PHE 454 1.000 24.393 44.726 41.769 -99.200 -91.000 TRP 480 1.040 7.280 43.033 36.525 -99.200 -91.000 TRP6 480 1.020 4.982 43.493 36.096 -99.200 -91.000 HIS 482 0.900 7.842 51.938 41.816 -99.200 -91.000 PHE 484 1.000 16.159 46.834 36.384 -99.200 -91.000 TYR 504 0.840 29.861 50.367 55.691 -99.200 -91.000 PHE 505 1.000 28.340 41.701 57.606 -99.200 -91.000 TYR 509 0.840 21.658 41.058 58.972 -99.200 -91.000 HIS 511 0.900 19.724 50.464 53.076 -99.200 -91.000 PHE 520 1.000 5.823 39.750 52.153 -99.200 -91.000 TYR 521 0.840 5.222 44.477 53.759 -99.200 -91.000 TYR 531 0.840 -5.678 32.547 36.829 -99.200 -91.000 PHE 550 1.000 21.577 38.999 53.362 -99.200 -91.000 PHE 556 1.000 32.525 32.865 53.714 -99.200 -91.000 PHE 557 1.000 28.987 40.033 61.417 -99.200 -91.000 PHE 561 1.000 33.341 40.144 63.305 -99.200 -91.000 HIS 564 0.900 24.621 32.426 67.363 -99.200 -91.000 TYR 571 0.840 9.340 40.384 55.992 -99.200 -91.000 HIS 574 0.900 2.198 35.007 57.459 -99.200 -91.000 TYR 598 0.840 -3.675 37.390 59.475 -99.200 -91.000 PHE 607 1.000 -0.570 14.550 52.765 -99.200 -91.000 PHE 619 1.000 1.126 29.441 67.257 -99.200 -91.000 PHE 622 1.000 -2.058 16.426 58.371 -99.200 -91.000 PHE 624 1.000 0.082 21.720 55.331 -99.200 -91.000