============================================================================= 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 -2.581 3.374 -0.674 -99.200 -91.000 PHE 4 1.000 1.710 -0.694 1.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA54 TYR 1 HA 0.03 -0.14 0.20 -0.75 4.56 3.90 1plxA54 TYR 1 HB2 0.05 0.04 0.06 -0.04 3.06 3.16 1plxA54 TYR 1 HB3 0.02 0.06 -0.05 -0.04 2.98 2.97 1plxA54 TYR 1 HD2 -0.07 0.07 -0.00 -0.04 7.15 7.11 1plxA54 TYR 1 HE2 -0.10 0.06 -0.01 -0.04 6.85 6.76 1plxA54 GLY 2 H -1.29 0.04 0.10 -0.55 8.43 6.73 1plxA54 GLY 2 HA2 -0.06 0.06 0.32 -0.51 4.01 3.82 1plxA54 GLY 2 HA3 -0.03 0.23 0.68 -0.51 4.01 4.37 1plxA54 GLY 3 H -0.90 -0.09 0.12 -0.55 8.43 7.02 1plxA54 GLY 3 HA2 -0.50 -0.01 0.28 -0.51 4.01 3.27 1plxA54 GLY 3 HA3 -0.25 0.31 0.96 -0.51 4.01 4.53 1plxA54 PHE 4 H -1.08 -0.10 0.12 -0.55 8.34 6.73 1plxA54 PHE 4 HA -0.06 0.24 0.68 -0.75 4.62 4.72 1plxA54 PHE 4 HB2 -0.04 0.06 -0.03 -0.04 3.15 3.10 1plxA54 PHE 4 HB3 -0.06 0.06 -0.01 -0.04 3.06 3.02 1plxA54 PHE 4 HD2 -0.06 0.09 -0.16 -0.04 7.28 7.12 1plxA54 PHE 4 HE2 -0.00 0.18 -0.02 -0.04 7.38 7.50 1plxA54 PHE 4 HZ 0.05 0.09 0.03 -0.04 7.32 7.45 1plxA54 MET 5 H -0.70 -0.06 -0.01 -0.55 8.47 7.15 1plxA54 MET 5 HA 0.07 0.30 0.69 -0.75 4.52 4.82 1plxA54 MET 5 HB2 0.09 0.05 0.05 -0.04 2.15 2.30 1plxA54 MET 5 HB3 0.35 0.03 -0.04 -0.04 2.03 2.33 1plxA54 MET 5 HG2 0.25 0.05 0.03 -0.04 2.63 2.92 1plxA54 MET 5 HG3 -0.52 -0.15 0.09 -0.04 2.56 1.94 1plxA54 MET 5 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06