============================================================================= 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 -2.615 3.523 -0.922 -99.200 -91.000 PHE 4 1.000 1.516 -0.767 1.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA53 TYR 1 HA 0.08 -0.14 0.20 -0.75 4.56 3.95 1plxA53 TYR 1 HB2 0.05 0.03 0.06 -0.04 3.06 3.16 1plxA53 TYR 1 HB3 0.03 0.06 -0.05 -0.04 2.98 2.98 1plxA53 TYR 1 HD2 -0.06 0.07 0.00 -0.04 7.15 7.12 1plxA53 TYR 1 HE2 -0.09 0.06 -0.01 -0.04 6.85 6.77 1plxA53 GLY 2 H -1.31 0.03 0.11 -0.55 8.43 6.71 1plxA53 GLY 2 HA2 -0.08 0.06 0.32 -0.51 4.01 3.79 1plxA53 GLY 2 HA3 -0.02 0.24 0.70 -0.51 4.01 4.42 1plxA53 GLY 3 H -0.89 -0.08 0.12 -0.55 8.43 7.03 1plxA53 GLY 3 HA2 -0.50 -0.02 0.28 -0.51 4.01 3.26 1plxA53 GLY 3 HA3 -0.26 0.30 0.94 -0.51 4.01 4.49 1plxA53 PHE 4 H -1.05 -0.10 0.10 -0.55 8.34 6.73 1plxA53 PHE 4 HA -0.06 0.24 0.67 -0.75 4.62 4.72 1plxA53 PHE 4 HB2 -0.04 0.06 -0.03 -0.04 3.15 3.09 1plxA53 PHE 4 HB3 -0.06 0.06 -0.02 -0.04 3.06 3.01 1plxA53 PHE 4 HD2 -0.05 0.09 -0.17 -0.04 7.28 7.11 1plxA53 PHE 4 HE2 -0.00 0.16 -0.02 -0.04 7.38 7.48 1plxA53 PHE 4 HZ 0.05 0.08 0.02 -0.04 7.32 7.43 1plxA53 MET 5 H -0.72 -0.08 -0.01 -0.55 8.47 7.10 1plxA53 MET 5 HA 0.08 0.28 0.62 -0.75 4.52 4.74 1plxA53 MET 5 HB2 0.07 0.06 0.05 -0.04 2.15 2.28 1plxA53 MET 5 HB3 0.33 0.02 -0.02 -0.04 2.03 2.33 1plxA53 MET 5 HG2 -0.55 -0.14 0.08 -0.04 2.63 1.98 1plxA53 MET 5 HG3 -0.10 0.04 0.04 -0.04 2.56 2.49 1plxA53 MET 5 HE3 0.04 -0.01 0.03 -0.04 2.10 2.12