============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 50.496 58.030 49.466 -99.200 -91.000 PHE 17 1.000 39.608 57.516 39.286 -99.200 -91.000 TRP 22 1.040 40.400 57.909 44.943 -99.200 -91.000 TRP6 22 1.020 41.036 55.970 43.753 -99.200 -91.000 HIS 23 0.900 32.227 56.978 43.932 -99.200 -91.000 PHE 31 1.000 40.038 43.067 47.095 -99.200 -91.000 PHE 64 1.000 31.238 56.869 23.188 -99.200 -91.000 TRP 70 1.040 36.708 60.539 25.959 -99.200 -91.000 TRP6 70 1.020 39.014 61.033 26.131 -99.200 -91.000 HIS 77 0.900 43.321 68.532 25.354 -99.200 -91.000 TYR 95 0.840 53.933 55.203 45.476 -99.200 -91.000 TYR 108 0.840 63.081 49.468 42.930 -99.200 -91.000 TYR 112 0.840 63.525 53.068 38.006 -99.200 -91.000 TYR 125 0.840 52.813 52.650 18.807 -99.200 -91.000 TYR 126 0.840 48.328 51.857 21.249 -99.200 -91.000 TRP 129 1.040 49.027 54.308 16.342 -99.200 -91.000 TRP6 129 1.020 48.813 54.656 14.013 -99.200 -91.000 TYR 133 0.840 42.637 53.030 13.215 -99.200 -91.000 HIS 134 0.900 45.032 59.355 8.553 -99.200 -91.000 PHE 144 1.000 24.590 57.061 -5.065 -99.200 -91.000 PHE 145 1.000 32.334 62.545 0.096 -99.200 -91.000 TYR 147 0.840 31.778 60.895 4.727 -99.200 -91.000 HIS 150 0.900 38.488 53.951 10.502 -99.200 -91.000 TRP 162 1.040 47.291 36.963 38.768 -99.200 -91.000 TRP6 162 1.020 49.294 35.771 38.381 -99.200 -91.000 PHE 164 1.000 54.519 40.743 32.535 -99.200 -91.000 TRP 171 1.040 50.856 46.081 26.779 -99.200 -91.000 TRP6 171 1.020 51.227 43.836 26.145 -99.200 -91.000 TYR 197 0.840 50.214 57.201 42.817 -99.200 -91.000 PHE 207 1.000 43.613 61.000 30.315 -99.200 -91.000 PHE 218 1.000 36.432 39.130 46.025 -99.200 -91.000 HIS 229 0.900 25.894 47.284 32.284 -99.200 -91.000 PHE 237 1.000 39.736 37.058 30.908 -99.200 -91.000 TRP 279 1.040 71.144 35.208 21.464 -99.200 -91.000 TRP6 279 1.020 71.081 37.102 22.880 -99.200 -91.000 HIS 285 0.900 67.455 31.064 33.578 -99.200 -91.000 PHE 286 1.000 64.118 37.682 28.903 -99.200 -91.000 PHE 289 1.000 63.836 28.978 35.155 -99.200 -91.000 PHE 290 1.000 60.641 39.268 32.305 -99.200 -91.000 PHE 303 1.000 59.320 21.159 20.868 -99.200 -91.000 TYR 309 0.840 68.183 16.748 25.620 -99.200 -91.000 PHE 312 1.000 69.372 24.742 25.408 -99.200 -91.000 PHE 329 1.000 60.923 46.289 47.644 -99.200 -91.000 PHE 344 1.000 54.334 27.988 47.733 -99.200 -91.000 TYR 350 0.840 50.044 22.339 36.205 -99.200 -91.000 TYR 373 0.840 52.032 33.032 48.951 -99.200 -91.000 PHE 374 1.000 60.163 34.368 48.127 -99.200 -91.000 PHE 380 1.000 59.992 18.115 36.061 -99.200 -91.000 PHE 395 1.000 50.754 32.819 34.134 -99.200 -91.000 PHE 404 1.000 64.582 19.995 17.189 -99.200 -91.000 TYR 419 0.840 47.236 26.932 25.908 -99.200 -91.000 PHE 426 1.000 66.944 31.808 20.451 -99.200 -91.000 TYR 435 0.840 60.137 24.320 7.025 -99.200 -91.000 TRP 446 1.040 59.703 37.404 20.072 -99.200 -91.000 TRP6 446 1.020 58.308 36.534 21.766 -99.200 -91.000 TYR 450 0.840 60.314 33.172 24.012 -99.200 -91.000 PHE 453 1.000 56.091 40.901 24.807 -99.200 -91.000 PHE 459 1.000 51.939 38.786 22.882 -99.200 -91.000 TYR 462 0.840 48.275 32.470 14.047 -99.200 -91.000 TYR 474 0.840 48.282 44.838 12.346 -99.200 -91.000 TYR 479 0.840 40.172 48.907 22.732 -99.200 -91.000