============================================================================= 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 -2.519 3.008 -0.680 -99.200 -91.000 PHE 4 1.000 1.646 -0.678 1.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA12 TYR 1 HA 0.07 -0.13 0.20 -0.75 4.56 3.95 1plxA12 TYR 1 HB2 0.04 0.03 0.06 -0.04 3.06 3.14 1plxA12 TYR 1 HB3 0.01 0.05 -0.06 -0.04 2.98 2.95 1plxA12 TYR 1 HD2 -0.08 0.06 -0.01 -0.04 7.15 7.08 1plxA12 TYR 1 HE2 -0.12 0.06 -0.02 -0.04 6.85 6.73 1plxA12 GLY 2 H -1.30 0.02 0.11 -0.55 8.43 6.72 1plxA12 GLY 2 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 1plxA12 GLY 2 HA3 -0.04 0.19 0.58 -0.51 4.01 4.23 1plxA12 GLY 3 H -0.96 -0.11 0.15 -0.55 8.43 6.96 1plxA12 GLY 3 HA2 -0.51 0.07 0.28 -0.51 4.01 3.33 1plxA12 GLY 3 HA3 -0.24 0.28 0.96 -0.51 4.01 4.50 1plxA12 PHE 4 H -1.13 -0.13 0.14 -0.55 8.34 6.67 1plxA12 PHE 4 HA -0.07 0.22 0.71 -0.75 4.62 4.72 1plxA12 PHE 4 HB2 -0.05 0.04 -0.02 -0.04 3.15 3.07 1plxA12 PHE 4 HB3 -0.07 0.05 0.00 -0.04 3.06 3.00 1plxA12 PHE 4 HD2 -0.07 0.07 -0.14 -0.04 7.28 7.10 1plxA12 PHE 4 HE2 -0.02 0.14 -0.02 -0.04 7.38 7.44 1plxA12 PHE 4 HZ 0.05 0.08 0.03 -0.04 7.32 7.45 1plxA12 MET 5 H -0.71 -0.07 0.00 -0.55 8.47 7.15 1plxA12 MET 5 HA 0.08 0.27 0.59 -0.75 4.52 4.71 1plxA12 MET 5 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 1plxA12 MET 5 HB3 0.32 0.02 -0.01 -0.04 2.03 2.33 1plxA12 MET 5 HG2 -0.54 -0.11 0.08 -0.04 2.63 2.02 1plxA12 MET 5 HG3 -0.13 0.03 0.04 -0.04 2.56 2.46 1plxA12 MET 5 HE3 0.16 -0.00 0.03 -0.04 2.10 2.25