============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 5 1.000 61.942 73.106 -0.327 -99.200 -91.000 TYR 12 0.840 65.467 86.256 -6.871 -99.200 -91.000 PHE 24 1.000 55.520 68.594 -22.509 -99.200 -91.000 PHE 34 1.000 62.303 68.157 -16.814 -99.200 -91.000 HIS 38 0.900 60.155 50.510 -8.103 -99.200 -91.000 TYR 42 0.840 55.893 57.071 -18.157 -99.200 -91.000 PHE 43 1.000 56.845 60.875 -10.361 -99.200 -91.000 TYR 45 0.840 59.955 64.652 -12.910 -99.200 -91.000 TYR 53 0.840 68.086 78.234 -12.485 -99.200 -91.000 PHE 74 1.000 64.452 52.373 4.548 -99.200 -91.000 HIS 84 0.900 61.990 61.528 23.930 -99.200 -91.000 HIS 89 0.900 56.653 53.964 8.112 -99.200 -91.000 TRP 130 1.040 37.550 30.893 15.351 -99.200 -91.000 TRP6 130 1.020 39.437 31.866 16.417 -99.200 -91.000 PHE 133 1.000 30.126 29.036 24.170 -99.200 -91.000 TYR 162 0.840 44.137 40.904 -7.531 -99.200 -91.000 HIS 163 0.900 37.425 41.333 -1.347 -99.200 -91.000 HIS 170 0.900 30.209 42.577 7.113 -99.200 -91.000 PHE 171 1.000 37.226 47.066 6.715 -99.200 -91.000 HIS 185 0.900 20.629 47.182 11.061 -99.200 -91.000 PHE 201 1.000 39.982 46.332 24.807 -99.200 -91.000 TRP 216 1.040 24.749 41.438 17.681 -99.200 -91.000 TRP6 216 1.020 26.554 40.290 16.697 -99.200 -91.000 HIS 220 0.900 22.518 33.778 19.291 -99.200 -91.000 TYR 221 0.840 27.101 32.258 20.981 -99.200 -91.000 HIS 230 0.900 31.394 33.661 18.016 -99.200 -91.000 PHE 231 1.000 33.880 40.381 20.482 -99.200 -91.000 PHE 244 1.000 35.603 42.866 24.679 -99.200 -91.000 HIS 250 0.900 42.781 32.992 19.663 -99.200 -91.000 TYR 252 0.840 46.567 37.621 16.630 -99.200 -91.000 TRP 254 1.040 56.362 45.013 17.720 -99.200 -91.000 TRP6 254 1.020 55.755 43.886 15.726 -99.200 -91.000 TRP 256 1.040 59.289 49.055 16.546 -99.200 -91.000 TRP6 256 1.020 58.580 47.646 14.778 -99.200 -91.000 TYR 261 0.840 53.307 56.878 8.257 -99.200 -91.000 TRP 264 1.040 52.450 49.380 5.323 -99.200 -91.000 TRP6 264 1.020 52.145 48.961 3.027 -99.200 -91.000 PHE 272 1.000 40.720 37.044 9.487 -99.200 -91.000 TYR 276 0.840 49.983 36.547 6.080 -99.200 -91.000 PHE 279 1.000 49.235 41.813 5.096 -99.200 -91.000 TYR 287 0.840 62.689 44.966 0.090 -99.200 -91.000 HIS 292 0.900 62.938 54.414 -6.892 -99.200 -91.000 PHE 293 1.000 62.803 57.549 0.638 -99.200 -91.000 PHE 298 1.000 68.667 62.619 -1.883 -99.200 -91.000 TYR 311 0.840 59.021 75.570 -7.586 -99.200 -91.000 TYR 312 0.840 53.987 72.796 -8.454 -99.200 -91.000 TYR 316 0.840 53.852 78.516 -8.882 -99.200 -91.000 TYR 326 0.840 40.766 60.271 -14.376 -99.200 -91.000 TYR 332 0.840 36.079 53.318 0.804 -99.200 -91.000 PHE 333 1.000 46.070 56.107 -3.223 -99.200 -91.000 TYR 336 0.840 46.255 54.694 3.999 -99.200 -91.000 TYR 357 0.840 59.573 76.504 7.500 -99.200 -91.000 TRP 364 1.040 41.552 69.320 -2.920 -99.200 -91.000 TRP6 364 1.020 40.157 69.345 -4.824 -99.200 -91.000 HIS 373 0.900 30.995 64.178 -16.282 -99.200 -91.000 PHE 375 1.000 36.886 67.001 -7.950 -99.200 -91.000 HIS 376 0.900 38.677 66.661 -13.117 -99.200 -91.000 HIS 380 0.900 40.043 71.469 -16.743 -99.200 -91.000 PHE 385 1.000 50.071 76.626 -8.927 -99.200 -91.000 PHE 390 1.000 44.977 64.242 -14.033 -99.200 -91.000 HIS 397 0.900 37.681 44.199 -12.072 -99.200 -91.000 HIS 398 0.900 36.701 46.066 -17.311 -99.200 -91.000 TYR 400 0.840 31.707 45.040 -20.057 -99.200 -91.000 HIS 403 0.900 32.127 50.622 -20.396 -99.200 -91.000 PHE 412 1.000 46.713 58.410 -20.565 -99.200 -91.000 PHE 419 1.000 48.782 71.542 -25.489 -99.200 -91.000 TYR 423 0.840 37.989 86.930 -27.192 -99.200 -91.000 TYR 426 0.840 35.329 86.366 -32.504 -99.200 -91.000 HIS 445 0.900 31.078 85.072 -19.620 -99.200 -91.000 TYR 465 0.840 55.584 43.917 -6.549 -99.200 -91.000 TYR 474 0.840 50.843 59.551 -3.534 -99.200 -91.000 HIS 476 0.900 59.423 55.387 1.882 -99.200 -91.000 PHE 479 1.000 61.993 60.062 6.035 -99.200 -91.000 TRP 485 1.040 57.857 72.068 4.510 -99.200 -91.000 TRP6 485 1.020 55.921 70.811 4.041 -99.200 -91.000 TYR 490 0.840 57.538 59.731 10.488 -99.200 -91.000 TRP 493 1.040 53.070 65.508 20.760 -99.200 -91.000 TRP6 493 1.020 52.707 64.050 22.561 -99.200 -91.000 TYR 516 0.840 25.302 73.430 32.116 -99.200 -91.000