============================================================================= 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 -2.682 3.190 -0.745 -99.200 -91.000 PHE 4 1.000 2.054 -0.500 1.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA44 TYR 1 HA -0.31 -0.14 0.20 -0.75 4.56 3.56 1plxA44 TYR 1 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 1plxA44 TYR 1 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.94 1plxA44 TYR 1 HD2 -0.10 0.07 0.00 -0.04 7.15 7.08 1plxA44 TYR 1 HE2 -0.10 0.06 -0.01 -0.04 6.85 6.76 1plxA44 GLY 2 H -1.41 0.02 0.13 -0.55 8.43 6.62 1plxA44 GLY 2 HA2 -0.09 0.06 0.32 -0.51 4.01 3.79 1plxA44 GLY 2 HA3 -0.06 0.22 0.69 -0.51 4.01 4.34 1plxA44 GLY 3 H -1.18 -0.11 0.16 -0.55 8.43 6.76 1plxA44 GLY 3 HA2 -0.50 0.01 0.28 -0.51 4.01 3.29 1plxA44 GLY 3 HA3 -0.27 0.29 0.94 -0.51 4.01 4.46 1plxA44 PHE 4 H -1.17 -0.15 0.08 -0.55 8.34 6.54 1plxA44 PHE 4 HA -0.07 0.21 0.63 -0.75 4.62 4.64 1plxA44 PHE 4 HB2 -0.04 0.03 -0.04 -0.04 3.15 3.06 1plxA44 PHE 4 HB3 -0.06 0.05 -0.01 -0.04 3.06 3.00 1plxA44 PHE 4 HD2 -0.06 0.07 -0.16 -0.04 7.28 7.10 1plxA44 PHE 4 HE2 -0.01 0.21 -0.08 -0.04 7.38 7.46 1plxA44 PHE 4 HZ 0.04 0.19 0.03 -0.04 7.32 7.53 1plxA44 MET 5 H -0.55 -0.15 -0.04 -0.55 8.47 7.18 1plxA44 MET 5 HA 0.13 0.18 0.32 -0.75 4.52 4.39 1plxA44 MET 5 HB2 0.05 0.06 0.05 -0.04 2.15 2.27 1plxA44 MET 5 HB3 0.20 0.03 0.04 -0.04 2.03 2.26 1plxA44 MET 5 HG2 -0.54 -0.14 0.08 -0.04 2.63 1.99 1plxA44 MET 5 HG3 -0.19 0.04 0.01 -0.04 2.56 2.37 1plxA44 MET 5 HE3 0.20 0.01 0.03 -0.04 2.10 2.30