============================================================================= 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 -1.288 3.780 1.177 -99.200 -91.000 PHE 4 1.000 -0.967 -0.774 1.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA57 TYR 1 HA 0.04 -0.10 0.12 -0.75 4.56 3.86 1plxA57 TYR 1 HB2 -0.05 0.03 0.04 -0.04 3.06 3.04 1plxA57 TYR 1 HB3 0.01 0.04 -0.07 -0.04 2.98 2.92 1plxA57 TYR 1 HD2 -0.16 0.07 0.01 -0.04 7.15 7.02 1plxA57 TYR 1 HE2 -0.52 0.04 0.02 -0.04 6.85 6.35 1plxA57 GLY 2 H -0.85 0.04 0.10 -0.55 8.43 7.17 1plxA57 GLY 2 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.67 1plxA57 GLY 2 HA3 -0.00 0.19 0.58 -0.51 4.01 4.27 1plxA57 GLY 3 H 0.01 -0.09 -0.11 -0.55 8.43 7.69 1plxA57 GLY 3 HA2 -0.11 0.00 0.25 -0.51 4.01 3.65 1plxA57 GLY 3 HA3 -0.03 0.19 0.45 -0.51 4.01 4.11 1plxA57 PHE 4 H -0.17 -0.11 0.14 -0.55 8.34 7.65 1plxA57 PHE 4 HA -0.04 0.29 0.90 -0.75 4.62 5.02 1plxA57 PHE 4 HB2 -0.00 0.06 0.03 -0.04 3.15 3.20 1plxA57 PHE 4 HB3 -0.04 0.02 -0.00 -0.04 3.06 3.01 1plxA57 PHE 4 HD2 -0.24 -0.11 -0.01 -0.04 7.28 6.88 1plxA57 PHE 4 HE2 -0.37 0.01 0.02 -0.04 7.38 7.01 1plxA57 PHE 4 HZ 0.08 0.04 0.02 -0.04 7.32 7.41 1plxA57 MET 5 H -1.34 -0.17 0.06 -0.55 8.47 6.47 1plxA57 MET 5 HA -0.31 0.16 0.27 -0.75 4.52 3.88 1plxA57 MET 5 HB2 -0.50 0.01 0.06 -0.04 2.15 1.68 1plxA57 MET 5 HB3 -0.32 0.07 0.06 -0.04 2.03 1.79 1plxA57 MET 5 HG2 -0.85 0.06 0.00 -0.04 2.63 1.80 1plxA57 MET 5 HG3 -2.56 -0.14 0.08 -0.04 2.56 -0.09 1plxA57 MET 5 HE3 -0.24 -0.01 0.02 -0.04 2.10 1.82