============================================================================= 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 ============================================================================= 2npvA20 GLU 2 H 0.00 0.36 -0.09 -0.55 8.60 8.32 2npvA20 GLU 2 HA 0.00 -0.01 0.11 -0.75 4.29 3.63 2npvA20 GLU 2 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 2npvA20 GLU 2 HB3 0.00 0.01 0.04 -0.04 1.99 1.99 2npvA20 GLU 2 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2npvA20 GLU 2 HG3 0.00 -0.11 0.04 -0.04 2.34 2.24 2npvA20 LEU 3 H 0.00 0.14 0.00 -0.55 8.37 7.96 2npvA20 LEU 3 HA 0.00 0.15 0.41 -0.75 4.35 4.16 2npvA20 LEU 3 HB2 0.00 0.05 0.09 -0.04 1.64 1.75 2npvA20 LEU 3 HB3 0.00 0.02 0.06 -0.04 1.64 1.69 2npvA20 LEU 3 HG 0.00 -0.05 0.10 -0.04 1.64 1.65 2npvA20 LEU 3 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 2npvA20 LEU 3 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2npvA20 VAL 5 H 0.00 0.35 0.11 -0.55 8.24 8.15 2npvA20 VAL 5 HA 0.00 -0.06 0.32 -0.75 4.13 3.63 2npvA20 VAL 5 HB 0.00 0.05 0.12 -0.04 2.12 2.25 2npvA20 VAL 5 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2npvA20 VAL 5 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 2npvA20 ASP 6 H 0.00 0.62 0.17 -0.55 8.40 8.64 2npvA20 ASP 6 HA 0.00 0.16 0.37 -0.75 4.63 4.40 2npvA20 ASP 6 HB2 0.00 0.24 0.02 -0.04 2.71 2.93 2npvA20 ASP 6 HB3 0.00 -0.11 -0.25 -0.04 2.70 2.30 2npvA20 LEU 8 H 0.00 0.13 -0.03 -0.55 8.37 7.92 2npvA20 LEU 8 HA 0.00 0.03 0.04 -0.75 4.35 3.67 2npvA20 LEU 8 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2npvA20 LEU 8 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 2npvA20 LEU 8 HG 0.00 0.02 -0.25 -0.04 1.64 1.38 2npvA20 LEU 8 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2npvA20 LEU 8 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83