============================================================================= 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 ============================================================================= 2npvA2 GLU 2 H 0.00 0.44 -0.04 -0.55 8.60 8.46 2npvA2 GLU 2 HA 0.00 -0.02 0.11 -0.75 4.29 3.63 2npvA2 GLU 2 HB2 0.00 -0.06 0.01 -0.04 2.09 2.00 2npvA2 GLU 2 HB3 0.00 0.02 0.03 -0.04 1.99 1.99 2npvA2 GLU 2 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 2npvA2 GLU 2 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 2npvA2 LEU 3 H 0.00 0.18 -0.00 -0.55 8.37 8.00 2npvA2 LEU 3 HA 0.00 0.15 0.38 -0.75 4.35 4.12 2npvA2 LEU 3 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 2npvA2 LEU 3 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 2npvA2 LEU 3 HG 0.00 0.04 0.02 -0.04 1.64 1.67 2npvA2 LEU 3 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2npvA2 LEU 3 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2npvA2 VAL 5 H 0.00 0.20 -0.03 -0.55 8.24 7.86 2npvA2 VAL 5 HA 0.00 -0.05 0.31 -0.75 4.13 3.63 2npvA2 VAL 5 HB 0.00 0.03 0.05 -0.04 2.12 2.16 2npvA2 VAL 5 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.84 2npvA2 VAL 5 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2npvA2 ASP 6 H 0.00 0.69 0.26 -0.55 8.40 8.81 2npvA2 ASP 6 HA 0.00 0.17 0.64 -0.75 4.63 4.68 2npvA2 ASP 6 HB2 0.00 0.26 0.12 -0.04 2.71 3.06 2npvA2 ASP 6 HB3 0.00 -0.10 -0.17 -0.04 2.70 2.39 2npvA2 LEU 8 H 0.00 0.17 -0.03 -0.55 8.37 7.96 2npvA2 LEU 8 HA 0.00 0.03 0.03 -0.75 4.35 3.65 2npvA2 LEU 8 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 2npvA2 LEU 8 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.56 2npvA2 LEU 8 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 2npvA2 LEU 8 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 2npvA2 LEU 8 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85