============================================================================= 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 ============================================================================= 2npvA8 GLU 2 H 0.00 0.46 -0.14 -0.55 8.60 8.37 2npvA8 GLU 2 HA 0.00 -0.03 0.13 -0.75 4.29 3.64 2npvA8 GLU 2 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 2npvA8 GLU 2 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2npvA8 GLU 2 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2npvA8 GLU 2 HG3 0.00 -0.11 0.06 -0.04 2.34 2.24 2npvA8 LEU 3 H 0.00 0.12 0.01 -0.55 8.37 7.96 2npvA8 LEU 3 HA 0.00 0.18 0.31 -0.75 4.35 4.08 2npvA8 LEU 3 HB2 0.00 0.01 0.12 -0.04 1.64 1.74 2npvA8 LEU 3 HB3 0.00 0.06 0.09 -0.04 1.64 1.74 2npvA8 LEU 3 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 2npvA8 LEU 3 HD13 0.00 0.00 0.05 -0.04 0.93 0.95 2npvA8 LEU 3 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2npvA8 VAL 5 H 0.00 0.32 0.12 -0.55 8.24 8.12 2npvA8 VAL 5 HA 0.00 -0.06 0.32 -0.75 4.13 3.63 2npvA8 VAL 5 HB 0.00 0.05 0.10 -0.04 2.12 2.22 2npvA8 VAL 5 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2npvA8 VAL 5 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 2npvA8 ASP 6 H 0.00 0.64 0.18 -0.55 8.40 8.68 2npvA8 ASP 6 HA 0.00 0.15 0.38 -0.75 4.63 4.41 2npvA8 ASP 6 HB2 0.00 0.23 0.03 -0.04 2.71 2.93 2npvA8 ASP 6 HB3 0.00 -0.15 -0.27 -0.04 2.70 2.24 2npvA8 LEU 8 H 0.00 0.10 -0.03 -0.55 8.37 7.90 2npvA8 LEU 8 HA 0.00 0.03 0.04 -0.75 4.35 3.67 2npvA8 LEU 8 HB2 0.00 0.01 -0.01 -0.04 1.64 1.61 2npvA8 LEU 8 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 2npvA8 LEU 8 HG 0.00 -0.05 -0.10 -0.04 1.64 1.44 2npvA8 LEU 8 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2npvA8 LEU 8 HD23 0.00 0.02 -0.24 -0.04 0.89 0.62