============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 4 1.000 92.724 21.164 26.020 -99.200 -91.000 TRP 14 1.040 96.998 23.176 26.151 -99.200 -91.000 TRP6 14 1.020 96.644 23.291 23.818 -99.200 -91.000 TYR 25 0.840 97.951 2.854 -0.682 -99.200 -91.000 HIS 42 0.900 77.608 13.484 25.417 -99.200 -91.000 PHE 45 1.000 85.224 17.126 31.341 -99.200 -91.000 HIS 59 0.900 84.741 14.575 16.873 -99.200 -91.000 PHE 75 1.000 92.709 14.865 -1.734 -99.200 -91.000 TRP 90 1.040 87.069 4.446 2.403 -99.200 -91.000 TRP6 90 1.020 84.730 4.352 2.197 -99.200 -91.000 PHE 99 1.000 75.285 -0.950 7.549 -99.200 -91.000 HIS 102 0.900 79.088 1.131 12.630 -99.200 -91.000 TRP 110 1.040 84.380 9.772 15.752 -99.200 -91.000 TRP6 110 1.020 83.309 9.471 17.842 -99.200 -91.000 PHE 112 1.000 91.122 12.549 12.315 -99.200 -91.000 PHE 115 1.000 89.750 4.064 16.837 -99.200 -91.000 PHE 120 1.000 90.049 20.290 19.349 -99.200 -91.000 TYR 123 0.840 102.748 19.505 11.686 -99.200 -91.000 PHE 124 1.000 94.194 16.872 11.131 -99.200 -91.000 HIS 125 0.900 97.760 8.609 9.789 -99.200 -91.000 PHE 156 1.000 72.264 18.221 5.373 -99.200 -91.000 HIS 157 0.900 73.481 8.378 8.575 -99.200 -91.000 TYR 209 0.840 68.616 30.817 7.658 -99.200 -91.000 TYR 210 0.840 70.189 26.044 9.655 -99.200 -91.000 TYR 218 0.840 62.128 21.977 29.566 -99.200 -91.000 TYR 267 0.840 79.312 9.855 22.412 -99.200 -91.000 PHE 268 1.000 70.644 8.477 23.510 -99.200 -91.000 TRP 281 1.040 58.645 -0.431 19.142 -99.200 -91.000 TRP6 281 1.020 59.684 -2.540 18.992 -99.200 -91.000 HIS 287 0.900 54.857 -3.478 10.802 -99.200 -91.000 TYR 311 0.840 76.281 23.409 -7.518 -99.200 -91.000 HIS 322 0.900 80.398 31.831 21.313 -99.200 -91.000 TYR 324 0.840 87.048 31.372 21.285 -99.200 -91.000 HIS 325 0.900 90.627 35.403 14.782 -99.200 -91.000 PHE 327 1.000 97.611 23.929 18.587 -99.200 -91.000 HIS 329 0.900 92.523 32.372 21.721 -99.200 -91.000