============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2npvA23 GLU 2 H 0.00 0.41 -0.11 -0.55 8.60 8.36 2npvA23 GLU 2 HA 0.00 -0.00 0.10 -0.75 4.29 3.63 2npvA23 GLU 2 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2npvA23 GLU 2 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2npvA23 GLU 2 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 2npvA23 GLU 2 HG3 0.00 -0.14 0.06 -0.04 2.34 2.22 2npvA23 LEU 3 H 0.00 0.14 -0.00 -0.55 8.37 7.96 2npvA23 LEU 3 HA 0.00 0.15 0.37 -0.75 4.35 4.12 2npvA23 LEU 3 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 2npvA23 LEU 3 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 2npvA23 LEU 3 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2npvA23 LEU 3 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2npvA23 LEU 3 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2npvA23 VAL 5 H 0.00 0.44 0.14 -0.55 8.24 8.27 2npvA23 VAL 5 HA 0.00 -0.07 0.32 -0.75 4.13 3.63 2npvA23 VAL 5 HB 0.00 0.03 0.13 -0.04 2.12 2.23 2npvA23 VAL 5 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2npvA23 VAL 5 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2npvA23 ASP 6 H 0.00 0.60 0.19 -0.55 8.40 8.64 2npvA23 ASP 6 HA 0.00 0.17 0.46 -0.75 4.63 4.50 2npvA23 ASP 6 HB2 0.00 0.26 0.04 -0.04 2.71 2.96 2npvA23 ASP 6 HB3 0.00 -0.10 -0.24 -0.04 2.70 2.31 2npvA23 LEU 8 H 0.00 0.12 -0.03 -0.55 8.37 7.91 2npvA23 LEU 8 HA 0.00 0.03 0.04 -0.75 4.35 3.67 2npvA23 LEU 8 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 2npvA23 LEU 8 HB3 0.00 0.00 -0.05 -0.04 1.64 1.56 2npvA23 LEU 8 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2npvA23 LEU 8 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2npvA23 LEU 8 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85