============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 4 1.000 69.166 37.483 42.612 -99.200 -91.000 TYR 5 0.840 71.770 33.497 50.590 -99.200 -91.000 PHE 14 1.000 67.135 36.467 49.369 -99.200 -91.000 PHE 21 1.000 54.906 39.129 51.387 -99.200 -91.000 TYR 22 0.840 53.971 36.390 55.650 -99.200 -91.000 TYR 35 0.840 49.728 35.074 53.958 -99.200 -91.000 PHE 50 1.000 60.299 28.624 47.092 -99.200 -91.000 TYR 54 0.840 63.772 30.497 42.365 -99.200 -91.000 TRP 55 1.040 65.862 34.435 44.536 -99.200 -91.000 TRP6 55 1.020 65.925 34.878 42.217 -99.200 -91.000 TYR 61 0.840 60.572 25.321 51.409 -99.200 -91.000 HIS 67 0.900 60.064 18.506 44.718 -99.200 -91.000 HIS 74 0.900 51.227 29.041 47.678 -99.200 -91.000 PHE 77 1.000 46.166 28.550 52.625 -99.200 -91.000 TRP 87 1.040 52.401 36.880 48.204 -99.200 -91.000 TRP6 87 1.020 54.398 36.987 46.928 -99.200 -91.000 HIS 92 0.900 56.132 44.771 42.704 -99.200 -91.000 HIS 107 0.900 72.451 41.074 41.123 -99.200 -91.000 TYR 114 0.840 60.972 33.337 41.468 -99.200 -91.000 HIS 120 0.900 50.689 37.854 37.014 -99.200 -91.000 PHE 127 1.000 34.481 31.864 44.323 -99.200 -91.000