============================================================================= 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 -1.662 4.048 0.886 -99.200 -91.000 PHE 4 1.000 -0.628 -0.599 1.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA64 TYR 1 HA -0.01 -0.13 0.12 -0.75 4.56 3.79 1plxA64 TYR 1 HB2 -0.09 0.03 0.03 -0.04 3.06 3.00 1plxA64 TYR 1 HB3 -0.00 0.05 -0.08 -0.04 2.98 2.91 1plxA64 TYR 1 HD2 -0.30 0.06 0.01 -0.04 7.15 6.88 1plxA64 TYR 1 HE2 -0.08 0.04 0.03 -0.04 6.85 6.80 1plxA64 GLY 2 H -0.85 0.05 0.09 -0.55 8.43 7.17 1plxA64 GLY 2 HA2 -0.17 -0.03 0.33 -0.51 4.01 3.64 1plxA64 GLY 2 HA3 -0.00 0.16 0.47 -0.51 4.01 4.13 1plxA64 GLY 3 H 0.03 -0.16 -0.06 -0.55 8.43 7.70 1plxA64 GLY 3 HA2 -0.12 -0.05 0.23 -0.51 4.01 3.56 1plxA64 GLY 3 HA3 -0.02 0.29 0.78 -0.51 4.01 4.54 1plxA64 PHE 4 H -0.22 -0.15 0.14 -0.55 8.34 7.55 1plxA64 PHE 4 HA -0.02 0.31 0.87 -0.75 4.62 5.03 1plxA64 PHE 4 HB2 0.01 0.07 0.01 -0.04 3.15 3.20 1plxA64 PHE 4 HB3 -0.00 0.10 -0.04 -0.04 3.06 3.08 1plxA64 PHE 4 HD2 -0.13 -0.08 -0.04 -0.04 7.28 6.98 1plxA64 PHE 4 HE2 -0.42 0.01 0.03 -0.04 7.38 6.96 1plxA64 PHE 4 HZ 0.11 0.04 0.03 -0.04 7.32 7.46 1plxA64 MET 5 H -1.30 -0.13 0.06 -0.55 8.47 6.56 1plxA64 MET 5 HA -0.24 0.16 0.27 -0.75 4.52 3.95 1plxA64 MET 5 HB2 -0.48 0.00 0.07 -0.04 2.15 1.71 1plxA64 MET 5 HB3 -0.29 0.07 0.06 -0.04 2.03 1.83 1plxA64 MET 5 HG2 -0.70 0.06 0.01 -0.04 2.63 1.95 1plxA64 MET 5 HG3 -2.31 -0.14 0.09 -0.04 2.56 0.16 1plxA64 MET 5 HE3 -0.25 -0.01 0.03 -0.04 2.10 1.82