============================================================================= 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 ============================================================================= 2npvA4 GLU 2 H 0.00 0.62 0.32 -0.55 8.60 8.99 2npvA4 GLU 2 HA 0.00 0.02 0.16 -0.75 4.29 3.72 2npvA4 GLU 2 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 2npvA4 GLU 2 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2npvA4 GLU 2 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 2npvA4 GLU 2 HG3 0.00 -0.06 -0.29 -0.04 2.34 1.95 2npvA4 LEU 3 H 0.00 0.15 0.07 -0.55 8.37 8.03 2npvA4 LEU 3 HA 0.00 0.22 0.47 -0.75 4.35 4.29 2npvA4 LEU 3 HB2 0.00 0.00 0.14 -0.04 1.64 1.74 2npvA4 LEU 3 HB3 0.00 0.05 0.10 -0.04 1.64 1.75 2npvA4 LEU 3 HG 0.00 -0.03 0.00 -0.04 1.64 1.58 2npvA4 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2npvA4 LEU 3 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2npvA4 VAL 5 H 0.00 0.04 0.02 -0.55 8.24 7.75 2npvA4 VAL 5 HA 0.00 -0.03 0.32 -0.75 4.13 3.67 2npvA4 VAL 5 HB 0.00 -0.07 -0.09 -0.04 2.12 1.93 2npvA4 VAL 5 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2npvA4 VAL 5 HG23 0.00 0.02 0.16 -0.04 0.95 1.09 2npvA4 ASP 6 H 0.00 0.14 -0.60 -0.55 8.40 7.39 2npvA4 ASP 6 HA 0.00 0.17 0.30 -0.75 4.63 4.35 2npvA4 ASP 6 HB2 0.00 0.08 -0.01 -0.04 2.71 2.74 2npvA4 ASP 6 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 2npvA4 LEU 8 H 0.00 0.09 0.01 -0.55 8.37 7.93 2npvA4 LEU 8 HA 0.00 -0.05 0.01 -0.75 4.35 3.55 2npvA4 LEU 8 HB2 0.00 -0.01 0.00 -0.04 1.64 1.59 2npvA4 LEU 8 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 2npvA4 LEU 8 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2npvA4 LEU 8 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2npvA4 LEU 8 HD23 0.00 0.01 0.08 -0.04 0.89 0.94