============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 3 1.000 54.426 -5.403 43.428 -99.200 -91.000 PHE 10 1.000 47.411 -7.019 42.913 -99.200 -91.000 PHE 16 1.000 52.443 -14.685 28.124 -99.200 -91.000 TYR 28 0.840 48.481 14.813 9.954 -99.200 -91.000 HIS 45 0.900 43.950 27.256 4.451 -99.200 -91.000 TYR 55 0.840 57.999 22.791 -7.125 -99.200 -91.000 TYR 69 0.840 74.002 8.352 -8.893 -99.200 -91.000 PHE 79 1.000 79.622 8.173 0.789 -99.200 -91.000 TYR 80 0.840 75.623 13.513 -3.738 -99.200 -91.000 TYR 84 0.840 67.893 11.249 -6.604 -99.200 -91.000 HIS 90 0.900 65.448 14.847 5.528 -99.200 -91.000 PHE 104 1.000 73.009 17.296 17.890 -99.200 -91.000 TYR 107 0.840 76.136 8.740 5.700 -99.200 -91.000 TYR 115 0.840 62.762 26.335 4.944 -99.200 -91.000 TYR 118 0.840 76.138 24.676 3.980 -99.200 -91.000 PHE 123 1.000 74.024 21.985 0.516 -99.200 -91.000 TYR 128 0.840 84.290 18.445 -6.549 -99.200 -91.000 HIS 143 0.900 80.439 11.858 6.067 -99.200 -91.000 TYR 144 0.840 76.666 18.208 2.514 -99.200 -91.000 HIS 150 0.900 71.969 28.298 15.088 -99.200 -91.000 PHE 151 1.000 72.777 19.663 8.978 -99.200 -91.000 TYR 170 0.840 69.390 18.354 31.751 -99.200 -91.000 TYR 184 0.840 65.777 15.932 10.531 -99.200 -91.000 PHE 185 1.000 65.926 8.374 14.925 -99.200 -91.000 HIS 196 0.900 66.806 0.829 25.405 -99.200 -91.000 PHE 199 1.000 64.026 6.638 20.086 -99.200 -91.000 PHE 201 1.000 70.845 8.545 29.265 -99.200 -91.000 PHE 211 1.000 64.498 11.321 20.596 -99.200 -91.000 PHE 212 1.000 61.016 13.989 10.380 -99.200 -91.000 TYR 218 0.840 64.102 -2.573 0.973 -99.200 -91.000 TYR 228 0.840 60.629 -2.198 11.824 -99.200 -91.000 TYR 240 0.840 62.393 3.752 24.489 -99.200 -91.000 PHE 253 1.000 51.082 22.050 2.025 -99.200 -91.000 TYR 256 0.840 54.593 24.071 8.561 -99.200 -91.000 PHE 273 1.000 55.558 16.188 21.720 -99.200 -91.000 TYR 280 0.840 56.560 5.168 -1.631 -99.200 -91.000 HIS 283 0.900 59.987 13.007 -5.534 -99.200 -91.000 HIS 290 0.900 50.489 16.273 -9.380 -99.200 -91.000 TYR 291 0.840 48.596 23.422 -2.012 -99.200 -91.000 TRP 297 1.040 49.289 30.143 -4.971 -99.200 -91.000 TRP6 297 1.020 49.601 29.416 -2.723 -99.200 -91.000 TRP 298 1.040 55.819 25.733 -10.595 -99.200 -91.000 TRP6 298 1.020 57.370 27.444 -10.022 -99.200 -91.000 TRP 306 1.040 63.091 26.100 -9.523 -99.200 -91.000 TRP6 306 1.020 64.585 27.558 -8.449 -99.200 -91.000 PHE 318 1.000 80.529 19.361 -10.995 -99.200 -91.000 PHE 333 1.000 100.664 16.644 10.708 -99.200 -91.000 TYR 337 0.840 94.708 15.988 21.869 -99.200 -91.000 HIS 354 0.900 108.628 11.803 3.182 -99.200 -91.000 TYR 358 0.840 112.390 11.079 0.342 -99.200 -91.000 HIS 361 0.900 109.147 10.315 -5.682 -99.200 -91.000 TYR 362 0.840 104.648 12.259 -0.817 -99.200 -91.000 HIS 366 0.900 96.397 17.605 -7.998 -99.200 -91.000 PHE 367 1.000 96.351 18.153 -1.500 -99.200 -91.000