============================================================================= 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 -1.608 4.039 1.067 -99.200 -91.000 PHE 4 1.000 -0.756 -0.730 1.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA72 TYR 1 HA 0.09 -0.12 0.14 -0.75 4.56 3.91 1plxA72 TYR 1 HB2 -0.03 0.03 0.04 -0.04 3.06 3.06 1plxA72 TYR 1 HB3 0.03 0.05 -0.06 -0.04 2.98 2.95 1plxA72 TYR 1 HD2 -0.18 0.06 0.02 -0.04 7.15 7.01 1plxA72 TYR 1 HE2 -0.19 0.04 0.03 -0.04 6.85 6.69 1plxA72 GLY 2 H -0.96 0.04 0.09 -0.55 8.43 7.05 1plxA72 GLY 2 HA2 -0.24 -0.03 0.37 -0.51 4.01 3.60 1plxA72 GLY 2 HA3 -0.05 0.15 0.47 -0.51 4.01 4.07 1plxA72 GLY 3 H -0.18 -0.11 0.10 -0.55 8.43 7.69 1plxA72 GLY 3 HA2 -0.16 -0.00 0.24 -0.51 4.01 3.57 1plxA72 GLY 3 HA3 -0.06 0.34 0.85 -0.51 4.01 4.63 1plxA72 PHE 4 H 0.07 -0.13 0.02 -0.55 8.34 7.74 1plxA72 PHE 4 HA -0.02 0.19 0.42 -0.75 4.62 4.46 1plxA72 PHE 4 HB2 0.02 0.07 0.01 -0.04 3.15 3.21 1plxA72 PHE 4 HB3 0.01 0.08 0.04 -0.04 3.06 3.14 1plxA72 PHE 4 HD2 -0.17 -0.04 -0.05 -0.04 7.28 6.98 1plxA72 PHE 4 HE2 -0.27 0.02 0.02 -0.04 7.38 7.12 1plxA72 PHE 4 HZ 0.08 0.05 0.02 -0.04 7.32 7.43 1plxA72 MET 5 H -1.49 -0.06 -0.13 -0.55 8.47 6.24 1plxA72 MET 5 HA -0.21 0.22 0.45 -0.75 4.52 4.23 1plxA72 MET 5 HB2 -0.31 0.05 0.04 -0.04 2.15 1.89 1plxA72 MET 5 HB3 -0.46 0.03 0.00 -0.04 2.03 1.56 1plxA72 MET 5 HG2 -0.55 0.05 0.02 -0.04 2.63 2.11 1plxA72 MET 5 HG3 -2.51 -0.10 0.06 -0.04 2.56 -0.03 1plxA72 MET 5 HE3 -0.51 -0.01 0.05 -0.04 2.10 1.59