============================================================================= 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 ============================================================================= 2npvA12 GLU 2 H 0.00 0.64 0.35 -0.55 8.60 9.04 2npvA12 GLU 2 HA 0.00 0.02 0.16 -0.75 4.29 3.71 2npvA12 GLU 2 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 2npvA12 GLU 2 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2npvA12 GLU 2 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 2npvA12 GLU 2 HG3 0.00 -0.11 -0.33 -0.04 2.34 1.86 2npvA12 LEU 3 H 0.00 0.15 0.06 -0.55 8.37 8.04 2npvA12 LEU 3 HA 0.00 0.22 0.47 -0.75 4.35 4.29 2npvA12 LEU 3 HB2 0.00 -0.00 0.14 -0.04 1.64 1.74 2npvA12 LEU 3 HB3 0.00 0.05 0.10 -0.04 1.64 1.75 2npvA12 LEU 3 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 2npvA12 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2npvA12 LEU 3 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2npvA12 VAL 5 H 0.00 0.05 0.01 -0.55 8.24 7.75 2npvA12 VAL 5 HA 0.00 -0.03 0.33 -0.75 4.13 3.67 2npvA12 VAL 5 HB 0.00 -0.07 -0.14 -0.04 2.12 1.87 2npvA12 VAL 5 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2npvA12 VAL 5 HG23 0.00 0.03 0.20 -0.04 0.95 1.14 2npvA12 ASP 6 H 0.00 0.12 -0.53 -0.55 8.40 7.45 2npvA12 ASP 6 HA 0.00 0.19 0.50 -0.75 4.63 4.57 2npvA12 ASP 6 HB2 0.00 0.07 0.03 -0.04 2.71 2.77 2npvA12 ASP 6 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 2npvA12 LEU 8 H 0.00 0.09 0.02 -0.55 8.37 7.93 2npvA12 LEU 8 HA 0.00 -0.05 0.01 -0.75 4.35 3.56 2npvA12 LEU 8 HB2 0.00 -0.01 0.01 -0.04 1.64 1.59 2npvA12 LEU 8 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 2npvA12 LEU 8 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 2npvA12 LEU 8 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2npvA12 LEU 8 HD23 0.00 0.00 0.03 -0.04 0.89 0.89