============================================================================= 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 69.492 85.650 24.445 -99.200 -91.000 PHE 17 1.000 72.744 74.641 15.496 -99.200 -91.000 TRP 22 1.040 75.207 79.116 17.761 -99.200 -91.000 TRP6 22 1.020 73.446 79.486 16.235 -99.200 -91.000 HIS 23 0.900 80.733 76.244 12.230 -99.200 -91.000 PHE 31 1.000 71.669 88.213 6.436 -99.200 -91.000 PHE 64 1.000 70.747 59.255 5.908 -99.200 -91.000 TRP 70 1.040 69.104 61.465 12.525 -99.200 -91.000 TRP6 70 1.020 67.526 62.092 14.170 -99.200 -91.000 HIS 77 0.900 65.956 58.737 22.147 -99.200 -91.000 TYR 95 0.840 63.945 85.177 22.910 -99.200 -91.000 TYR 108 0.840 53.351 88.871 22.321 -99.200 -91.000 TYR 112 0.840 51.467 83.375 23.959 -99.200 -91.000 TYR 125 0.840 50.061 64.830 12.354 -99.200 -91.000 TYR 126 0.840 54.604 65.772 10.238 -99.200 -91.000 TRP 129 1.040 52.230 60.800 11.012 -99.200 -91.000 TRP6 129 1.020 51.356 58.696 10.392 -99.200 -91.000 TYR 133 0.840 55.329 56.971 5.834 -99.200 -91.000 HIS 134 0.900 53.078 50.612 10.709 -99.200 -91.000 PHE 144 1.000 60.985 34.691 -5.984 -99.200 -91.000 PHE 145 1.000 59.504 38.345 4.118 -99.200 -91.000 TYR 147 0.840 61.981 42.886 3.839 -99.200 -91.000 HIS 150 0.900 57.389 53.035 3.713 -99.200 -91.000 TRP 162 1.040 59.696 87.001 2.937 -99.200 -91.000 TRP6 162 1.020 57.537 87.961 2.950 -99.200 -91.000 PHE 164 1.000 51.994 82.259 8.112 -99.200 -91.000 TRP 171 1.040 53.550 73.789 8.487 -99.200 -91.000 TRP6 171 1.020 52.234 74.594 6.702 -99.200 -91.000 TYR 197 0.840 66.027 80.991 21.670 -99.200 -91.000 PHE 207 1.000 66.163 66.678 17.440 -99.200 -91.000 PHE 218 1.000 71.519 88.783 0.957 -99.200 -91.000 HIS 229 0.900 76.508 69.831 -1.899 -99.200 -91.000 PHE 237 1.000 61.856 78.026 -3.361 -99.200 -91.000 TRP 279 1.040 31.125 81.642 8.681 -99.200 -91.000 TRP6 279 1.020 32.445 81.857 10.621 -99.200 -91.000 HIS 285 0.900 38.945 92.176 6.964 -99.200 -91.000 PHE 286 1.000 41.527 84.196 9.341 -99.200 -91.000 PHE 289 1.000 42.055 93.085 3.817 -99.200 -91.000 PHE 290 1.000 46.523 84.818 9.799 -99.200 -91.000 PHE 303 1.000 35.885 84.487 -9.101 -99.200 -91.000 TYR 309 0.840 29.878 93.046 -6.711 -99.200 -91.000 PHE 312 1.000 31.217 89.334 0.361 -99.200 -91.000 PHE 329 1.000 56.627 93.477 19.980 -99.200 -91.000 PHE 344 1.000 56.019 100.975 2.168 -99.200 -91.000 TYR 350 0.840 51.629 92.946 -7.923 -99.200 -91.000 TYR 373 0.840 59.883 99.050 5.456 -99.200 -91.000 PHE 374 1.000 53.280 99.970 10.578 -99.200 -91.000 PHE 380 1.000 42.480 98.230 -6.339 -99.200 -91.000 PHE 395 1.000 53.087 86.380 0.010 -99.200 -91.000 PHE 404 1.000 29.512 83.597 -8.366 -99.200 -91.000 TYR 419 0.840 49.955 81.665 -9.047 -99.200 -91.000 PHE 426 1.000 32.943 81.184 3.318 -99.200 -91.000 TYR 435 0.840 28.767 71.969 -9.979 -99.200 -91.000 TRP 446 1.040 40.351 75.738 4.152 -99.200 -91.000 TRP6 446 1.020 42.040 77.021 3.112 -99.200 -91.000 TYR 450 0.840 40.487 81.261 2.115 -99.200 -91.000 PHE 453 1.000 46.748 76.592 6.442 -99.200 -91.000 PHE 459 1.000 48.553 74.879 2.077 -99.200 -91.000 TYR 462 0.840 44.666 69.928 -7.582 -99.200 -91.000 TYR 474 0.840 47.680 62.206 1.820 -99.200 -91.000 TYR 479 0.840 60.968 65.813 4.054 -99.200 -91.000