============================================================================= 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 -2.661 2.481 -0.999 -99.200 -91.000 PHE 4 1.000 2.274 -0.492 1.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA45 TYR 1 HA -0.37 -0.13 0.19 -0.75 4.56 3.50 1plxA45 TYR 1 HB2 -0.03 0.04 0.05 -0.04 3.06 3.08 1plxA45 TYR 1 HB3 -0.05 0.06 -0.05 -0.04 2.98 2.89 1plxA45 TYR 1 HD2 -0.13 0.07 -0.02 -0.04 7.15 7.04 1plxA45 TYR 1 HE2 -0.11 0.06 -0.03 -0.04 6.85 6.72 1plxA45 GLY 2 H -1.70 -0.00 0.12 -0.55 8.43 6.31 1plxA45 GLY 2 HA2 -0.15 0.08 0.34 -0.51 4.01 3.77 1plxA45 GLY 2 HA3 -0.16 0.17 0.57 -0.51 4.01 4.09 1plxA45 GLY 3 H -1.39 -0.10 0.18 -0.55 8.43 6.57 1plxA45 GLY 3 HA2 -0.49 0.04 0.30 -0.51 4.01 3.36 1plxA45 GLY 3 HA3 -0.27 0.27 0.83 -0.51 4.01 4.33 1plxA45 PHE 4 H -1.00 -0.05 0.06 -0.55 8.34 6.79 1plxA45 PHE 4 HA -0.07 0.15 0.46 -0.75 4.62 4.40 1plxA45 PHE 4 HB2 -0.05 0.04 -0.03 -0.04 3.15 3.07 1plxA45 PHE 4 HB3 -0.06 0.04 0.04 -0.04 3.06 3.03 1plxA45 PHE 4 HD2 -0.07 0.06 -0.13 -0.04 7.28 7.10 1plxA45 PHE 4 HE2 -0.02 0.14 -0.13 -0.04 7.38 7.33 1plxA45 PHE 4 HZ 0.01 0.31 -0.01 -0.04 7.32 7.59 1plxA45 MET 5 H -0.69 -0.18 -0.17 -0.55 8.47 6.88 1plxA45 MET 5 HA 0.11 0.17 0.28 -0.75 4.52 4.32 1plxA45 MET 5 HB2 -0.05 -0.02 0.03 -0.04 2.15 2.07 1plxA45 MET 5 HB3 0.09 0.06 0.04 -0.04 2.03 2.18 1plxA45 MET 5 HG2 0.41 0.04 -0.05 -0.04 2.63 3.00 1plxA45 MET 5 HG3 -0.35 -0.12 0.04 -0.04 2.56 2.09 1plxA45 MET 5 HE3 0.30 -0.01 0.03 -0.04 2.10 2.38