============================================================================= 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 23.788 66.688 75.277 -99.200 -91.000 HIS 10 0.900 31.813 70.232 76.055 -99.200 -91.000 TRP 17 1.040 43.376 65.081 59.664 -99.200 -91.000 TRP6 17 1.020 42.126 66.826 58.678 -99.200 -91.000 PHE 22 1.000 35.663 53.184 58.201 -99.200 -91.000 HIS 23 0.900 36.827 50.666 60.876 -99.200 -91.000 TYR 25 0.840 33.522 47.778 55.946 -99.200 -91.000 TYR 34 0.840 38.105 55.989 64.100 -99.200 -91.000 TYR 37 0.840 28.936 62.432 69.782 -99.200 -91.000 PHE 47 1.000 25.375 59.014 76.088 -99.200 -91.000 TYR 54 0.840 43.417 57.824 66.020 -99.200 -91.000 TYR 73 0.840 25.659 56.739 85.303 -99.200 -91.000 HIS 78 0.900 28.988 48.889 66.259 -99.200 -91.000 HIS 83 0.900 30.567 52.902 69.779 -99.200 -91.000 PHE 100 1.000 24.183 52.995 82.714 -99.200 -91.000 HIS 112 0.900 34.226 42.327 69.935 -99.200 -91.000 PHE 113 1.000 36.933 45.516 74.940 -99.200 -91.000 HIS 114 0.900 37.197 36.944 75.401 -99.200 -91.000 TYR 115 0.840 32.873 42.142 81.044 -99.200 -91.000 TRP 118 1.040 35.914 45.565 82.745 -99.200 -91.000 TRP6 118 1.020 35.888 45.827 80.397 -99.200 -91.000 HIS 125 0.900 13.216 49.922 71.679 -99.200 -91.000 PHE 138 1.000 20.593 54.245 77.386 -99.200 -91.000 TYR 139 0.840 13.800 55.058 71.934 -99.200 -91.000 HIS 145 0.900 28.181 47.737 61.525 -99.200 -91.000 TRP 146 1.040 28.951 44.398 63.903 -99.200 -91.000 TRP6 146 1.020 30.823 44.069 65.309 -99.200 -91.000 TRP 153 1.040 14.695 60.731 72.012 -99.200 -91.000 TRP6 153 1.020 15.347 62.497 70.590 -99.200 -91.000 PHE 154 1.000 21.142 62.871 76.262 -99.200 -91.000 PHE 166 1.000 20.449 58.437 60.742 -99.200 -91.000 PHE 176 1.000 29.009 71.285 64.940 -99.200 -91.000 HIS 183 0.900 28.665 69.597 46.369 -99.200 -91.000 TYR 192 0.840 29.205 54.347 57.589 -99.200 -91.000 TYR 193 0.840 21.670 52.322 54.027 -99.200 -91.000 TYR 200 0.840 22.737 43.670 58.470 -99.200 -91.000 PHE 220 1.000 22.349 70.105 68.088 -99.200 -91.000 HIS 225 0.900 32.953 55.606 62.255 -99.200 -91.000 PHE 229 1.000 23.870 64.104 59.126 -99.200 -91.000 PHE 237 1.000 20.755 65.726 53.258 -99.200 -91.000 TYR 242 0.840 21.234 56.137 57.191 -99.200 -91.000 TYR 245 0.840 21.461 57.197 51.282 -99.200 -91.000 PHE 257 1.000 30.755 44.144 38.807 -99.200 -91.000 TYR 258 0.840 36.158 45.992 31.775 -99.200 -91.000 TRP 262 1.040 45.857 38.374 26.157 -99.200 -91.000 TRP6 262 1.020 47.666 39.673 25.386 -99.200 -91.000 HIS 263 0.900 43.322 45.226 26.787 -99.200 -91.000 PHE 276 1.000 22.722 48.857 29.144 -99.200 -91.000 TRP 287 1.040 40.076 46.973 34.222 -99.200 -91.000 TRP6 287 1.020 42.240 47.847 33.839 -99.200 -91.000 HIS 292 0.900 38.131 48.565 47.836 -99.200 -91.000 HIS 293 0.900 36.170 45.174 47.856 -99.200 -91.000 HIS 313 0.900 42.547 33.090 34.832 -99.200 -91.000 TYR 320 0.840 42.348 41.807 41.141 -99.200 -91.000 TYR 327 0.840 32.211 45.083 49.304 -99.200 -91.000 PHE 341 1.000 30.273 42.510 29.416 -99.200 -91.000 PHE 344 1.000 33.408 30.714 24.039 -99.200 -91.000 TRP 346 1.040 39.454 25.970 26.572 -99.200 -91.000 TRP6 346 1.020 41.187 27.570 26.535 -99.200 -91.000 TRP 357 1.040 29.157 34.712 40.862 -99.200 -91.000 TRP6 357 1.020 29.616 35.191 43.122 -99.200 -91.000 PHE 363 1.000 21.725 42.071 41.219 -99.200 -91.000 HIS 378 0.900 28.189 45.218 12.177 -99.200 -91.000 TYR 381 0.840 31.960 45.009 18.525 -99.200 -91.000