============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 1 0.840 -1.787 3.998 0.782 -99.200 -91.000 PHE 4 1.000 -0.425 -0.420 1.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA78 TYR 1 HA -0.12 -0.13 0.11 -0.75 4.56 3.66 1plxA78 TYR 1 HB2 -0.14 0.03 0.03 -0.04 3.06 2.94 1plxA78 TYR 1 HB3 -0.01 0.05 -0.08 -0.04 2.98 2.90 1plxA78 TYR 1 HD2 -0.35 0.06 0.01 -0.04 7.15 6.83 1plxA78 TYR 1 HE2 0.07 0.04 0.03 -0.04 6.85 6.94 1plxA78 GLY 2 H -0.70 0.02 0.08 -0.55 8.43 7.28 1plxA78 GLY 2 HA2 -0.10 -0.03 0.34 -0.51 4.01 3.71 1plxA78 GLY 2 HA3 0.04 0.16 0.49 -0.51 4.01 4.19 1plxA78 GLY 3 H -0.08 -0.13 0.05 -0.55 8.43 7.71 1plxA78 GLY 3 HA2 -0.14 -0.05 0.26 -0.51 4.01 3.56 1plxA78 GLY 3 HA3 -0.04 0.30 0.89 -0.51 4.01 4.66 1plxA78 PHE 4 H -0.32 -0.19 0.11 -0.55 8.34 7.38 1plxA78 PHE 4 HA -0.03 0.30 0.82 -0.75 4.62 4.95 1plxA78 PHE 4 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.15 1plxA78 PHE 4 HB3 -0.02 0.13 -0.08 -0.04 3.06 3.05 1plxA78 PHE 4 HD2 -0.16 -0.03 -0.08 -0.04 7.28 6.97 1plxA78 PHE 4 HE2 -0.60 -0.00 0.04 -0.04 7.38 6.77 1plxA78 PHE 4 HZ 0.10 0.04 0.03 -0.04 7.32 7.45 1plxA78 MET 5 H -1.36 -0.15 0.05 -0.55 8.47 6.47 1plxA78 MET 5 HA -0.18 0.27 0.58 -0.75 4.52 4.44 1plxA78 MET 5 HB2 -0.26 0.06 0.06 -0.04 2.15 1.97 1plxA78 MET 5 HB3 -0.37 0.04 0.01 -0.04 2.03 1.67 1plxA78 MET 5 HG2 -1.77 -0.01 0.07 -0.04 2.63 0.87 1plxA78 MET 5 HG3 -0.86 -0.07 0.10 -0.04 2.56 1.69 1plxA78 MET 5 HE3 -0.20 -0.01 0.03 -0.04 2.10 1.88