============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 31.536 43.839 65.300 -99.200 -91.000 PHE 4 1.000 27.536 42.943 53.374 -99.200 -91.000 TRP 10 1.040 33.157 33.084 52.608 -99.200 -91.000 TRP6 10 1.020 32.412 32.316 50.505 -99.200 -91.000 HIS 14 0.900 38.352 23.200 52.463 -99.200 -91.000 TYR 17 0.840 43.894 33.566 45.612 -99.200 -91.000 TYR 22 0.840 46.780 39.130 35.847 -99.200 -91.000 TRP 42 1.040 40.703 40.911 55.413 -99.200 -91.000 TRP6 42 1.020 39.607 41.956 57.220 -99.200 -91.000 PHE 50 1.000 41.433 33.746 52.257 -99.200 -91.000 TYR 54 0.840 47.509 29.605 38.665 -99.200 -91.000 PHE 64 1.000 41.919 44.385 37.884 -99.200 -91.000 HIS 69 0.900 30.521 45.160 36.077 -99.200 -91.000 PHE 72 1.000 20.078 42.406 38.757 -99.200 -91.000 TYR 73 0.840 23.892 46.562 42.554 -99.200 -91.000 PHE 75 1.000 32.752 48.374 38.552 -99.200 -91.000 HIS 84 0.900 30.206 46.171 41.924 -99.200 -91.000 TYR 86 0.840 27.870 41.202 43.962 -99.200 -91.000 HIS 97 0.900 31.958 41.731 39.666 -99.200 -91.000 PHE 98 1.000 39.502 44.893 42.805 -99.200 -91.000 TRP 104 1.040 42.642 49.863 39.330 -99.200 -91.000 TRP6 104 1.020 41.669 50.144 41.458 -99.200 -91.000 PHE 114 1.000 47.705 46.109 51.276 -99.200 -91.000 HIS 119 0.900 36.303 49.165 52.432 -99.200 -91.000 HIS 123 0.900 32.275 45.975 52.147 -99.200 -91.000 PHE 128 1.000 27.251 48.080 54.504 -99.200 -91.000 HIS 129 0.900 30.976 50.715 53.821 -99.200 -91.000 TYR 138 0.840 35.175 56.673 58.822 -99.200 -91.000 TYR 141 0.840 38.922 51.913 51.864 -99.200 -91.000 HIS 142 0.900 38.172 56.114 49.580 -99.200 -91.000 PHE 150 1.000 46.672 47.890 56.331 -99.200 -91.000 TYR 164 0.840 34.232 34.099 58.864 -99.200 -91.000