============================================================================= 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 -1.068 3.676 1.410 -99.200 -91.000 PHE 4 1.000 -1.024 -0.873 2.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA76 TYR 1 HA 0.11 -0.11 0.19 -0.75 4.56 3.99 1plxA76 TYR 1 HB2 -0.00 0.04 0.06 -0.04 3.06 3.12 1plxA76 TYR 1 HB3 0.03 0.05 -0.05 -0.04 2.98 2.98 1plxA76 TYR 1 HD2 -0.04 0.06 0.03 -0.04 7.15 7.15 1plxA76 TYR 1 HE2 -0.65 0.05 0.02 -0.04 6.85 6.23 1plxA76 GLY 2 H -0.98 0.08 0.11 -0.55 8.43 7.09 1plxA76 GLY 2 HA2 -0.21 0.01 0.36 -0.51 4.01 3.65 1plxA76 GLY 2 HA3 -0.05 0.24 0.65 -0.51 4.01 4.34 1plxA76 GLY 3 H -0.04 0.00 -0.34 -0.55 8.43 7.51 1plxA76 GLY 3 HA2 -0.16 0.15 0.54 -0.51 4.01 4.03 1plxA76 GLY 3 HA3 -0.06 0.12 0.23 -0.51 4.01 3.79 1plxA76 PHE 4 H 0.07 -0.04 0.06 -0.55 8.34 7.87 1plxA76 PHE 4 HA -0.02 0.17 0.48 -0.75 4.62 4.50 1plxA76 PHE 4 HB2 0.04 0.07 0.04 -0.04 3.15 3.26 1plxA76 PHE 4 HB3 0.04 -0.00 0.11 -0.04 3.06 3.17 1plxA76 PHE 4 HD2 -0.31 -0.07 -0.04 -0.04 7.28 6.81 1plxA76 PHE 4 HE2 -0.22 0.03 -0.01 -0.04 7.38 7.13 1plxA76 PHE 4 HZ 0.06 0.04 -0.01 -0.04 7.32 7.38 1plxA76 MET 5 H -1.58 0.00 -0.16 -0.55 8.47 6.18 1plxA76 MET 5 HA -0.26 0.20 0.41 -0.75 4.52 4.12 1plxA76 MET 5 HB2 -0.34 0.05 0.02 -0.04 2.15 1.84 1plxA76 MET 5 HB3 -0.57 0.02 -0.01 -0.04 2.03 1.43 1plxA76 MET 5 HG2 -0.57 0.04 -0.01 -0.04 2.63 2.06 1plxA76 MET 5 HG3 -2.52 -0.10 0.01 -0.04 2.56 -0.09 1plxA76 MET 5 HE3 -0.46 0.02 -0.21 -0.04 2.10 1.40