============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 9 1.000 68.302 27.423 14.014 -99.200 -91.000 HIS 10 0.900 70.681 35.599 13.278 -99.200 -91.000 TRP 17 1.040 64.171 46.798 29.743 -99.200 -91.000 TRP6 17 1.020 65.968 45.804 30.901 -99.200 -91.000 PHE 22 1.000 53.399 37.802 31.224 -99.200 -91.000 HIS 23 0.900 50.616 38.438 28.599 -99.200 -91.000 TYR 25 0.840 47.949 34.679 33.510 -99.200 -91.000 TYR 34 0.840 55.752 40.399 25.302 -99.200 -91.000 TYR 37 0.840 63.398 32.083 19.706 -99.200 -91.000 PHE 47 1.000 60.457 28.291 13.302 -99.200 -91.000 TYR 54 0.840 57.036 45.803 23.367 -99.200 -91.000 TYR 73 0.840 57.922 28.107 4.145 -99.200 -91.000 HIS 78 0.900 49.785 30.545 23.141 -99.200 -91.000 HIS 83 0.900 53.495 32.412 19.536 -99.200 -91.000 PHE 100 1.000 54.339 26.146 6.691 -99.200 -91.000 HIS 112 0.900 42.612 34.906 19.479 -99.200 -91.000 PHE 113 1.000 45.328 37.815 14.563 -99.200 -91.000 HIS 114 0.900 36.962 37.367 13.989 -99.200 -91.000 TYR 115 0.840 42.558 33.394 8.469 -99.200 -91.000 TRP 118 1.040 45.649 36.829 6.700 -99.200 -91.000 TRP6 118 1.020 45.870 36.853 9.045 -99.200 -91.000 HIS 125 0.900 52.452 15.026 17.902 -99.200 -91.000 PHE 138 1.000 55.980 22.746 11.829 -99.200 -91.000 TYR 139 0.840 57.611 16.169 17.604 -99.200 -91.000 HIS 145 0.900 48.631 29.502 27.811 -99.200 -91.000 TRP 146 1.040 45.137 29.904 25.454 -99.200 -91.000 TRP6 146 1.020 44.711 31.694 23.969 -99.200 -91.000 TRP 153 1.040 63.427 17.822 17.478 -99.200 -91.000 TRP6 153 1.020 64.908 18.764 19.063 -99.200 -91.000 PHE 154 1.000 64.624 24.315 12.902 -99.200 -91.000 PHE 166 1.000 60.256 23.122 28.548 -99.200 -91.000 PHE 176 1.000 71.762 32.981 24.377 -99.200 -91.000 HIS 183 0.900 69.920 32.811 43.049 -99.200 -91.000 TYR 192 0.840 55.095 31.208 31.770 -99.200 -91.000 TYR 193 0.840 53.912 23.649 35.473 -99.200 -91.000 TYR 200 0.840 45.417 23.683 30.993 -99.200 -91.000 PHE 220 1.000 71.668 26.706 21.514 -99.200 -91.000 HIS 225 0.900 55.965 35.239 27.037 -99.200 -91.000 PHE 229 1.000 65.370 27.137 30.069 -99.200 -91.000 PHE 237 1.000 67.335 24.107 36.295 -99.200 -91.000 TYR 242 0.840 57.787 23.698 32.239 -99.200 -91.000 TYR 245 0.840 58.813 24.007 38.063 -99.200 -91.000 PHE 257 1.000 44.699 31.806 50.634 -99.200 -91.000 TYR 258 0.840 46.081 37.280 57.633 -99.200 -91.000 TRP 262 1.040 37.246 45.780 63.235 -99.200 -91.000 TRP6 262 1.020 38.180 47.833 63.931 -99.200 -91.000 HIS 263 0.900 44.533 44.157 62.580 -99.200 -91.000 PHE 276 1.000 50.468 24.364 60.342 -99.200 -91.000 TRP 287 1.040 46.587 41.306 55.215 -99.200 -91.000 TRP6 287 1.020 47.248 43.555 55.454 -99.200 -91.000 HIS 292 0.900 48.378 39.494 41.591 -99.200 -91.000 HIS 293 0.900 45.086 37.238 41.571 -99.200 -91.000 HIS 313 0.900 32.416 42.196 54.836 -99.200 -91.000 TYR 320 0.840 41.105 42.831 48.264 -99.200 -91.000 TYR 327 0.840 45.689 33.177 39.991 -99.200 -91.000 PHE 341 1.000 43.334 30.904 59.983 -99.200 -91.000 PHE 344 1.000 31.420 32.669 65.307 -99.200 -91.000 TRP 346 1.040 25.692 38.158 62.806 -99.200 -91.000 TRP6 346 1.020 27.029 40.098 62.910 -99.200 -91.000 TRP 357 1.040 35.579 28.963 48.527 -99.200 -91.000 TRP6 357 1.020 36.018 29.455 46.256 -99.200 -91.000 PHE 363 1.000 43.752 22.301 48.190 -99.200 -91.000 HIS 378 0.900 44.854 28.797 77.582 -99.200 -91.000 TYR 381 0.840 45.629 33.077 70.996 -99.200 -91.000