============================================================================= 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 ============================================================================= 2npvA19 GLU 2 H 0.00 0.45 -0.06 -0.55 8.60 8.44 2npvA19 GLU 2 HA 0.00 -0.02 0.11 -0.75 4.29 3.63 2npvA19 GLU 2 HB2 0.00 -0.04 0.00 -0.04 2.09 2.01 2npvA19 GLU 2 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2npvA19 GLU 2 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2npvA19 GLU 2 HG3 0.00 -0.12 0.07 -0.04 2.34 2.25 2npvA19 LEU 3 H 0.00 0.17 0.00 -0.55 8.37 7.99 2npvA19 LEU 3 HA 0.00 0.14 0.43 -0.75 4.35 4.17 2npvA19 LEU 3 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 2npvA19 LEU 3 HB3 0.00 0.02 0.13 -0.04 1.64 1.75 2npvA19 LEU 3 HG 0.00 0.04 0.05 -0.04 1.64 1.68 2npvA19 LEU 3 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2npvA19 LEU 3 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2npvA19 VAL 5 H 0.00 0.26 0.00 -0.55 8.24 7.96 2npvA19 VAL 5 HA 0.00 -0.06 0.31 -0.75 4.13 3.63 2npvA19 VAL 5 HB 0.00 0.04 0.09 -0.04 2.12 2.20 2npvA19 VAL 5 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2npvA19 VAL 5 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2npvA19 ASP 6 H 0.00 0.69 0.23 -0.55 8.40 8.77 2npvA19 ASP 6 HA 0.00 0.16 0.48 -0.75 4.63 4.52 2npvA19 ASP 6 HB2 0.00 0.29 0.06 -0.04 2.71 3.02 2npvA19 ASP 6 HB3 0.00 -0.11 -0.26 -0.04 2.70 2.28 2npvA19 LEU 8 H 0.00 0.15 -0.03 -0.55 8.37 7.95 2npvA19 LEU 8 HA 0.00 0.03 0.03 -0.75 4.35 3.65 2npvA19 LEU 8 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2npvA19 LEU 8 HB3 0.00 0.04 0.03 -0.04 1.64 1.66 2npvA19 LEU 8 HG 0.00 -0.05 -0.10 -0.04 1.64 1.44 2npvA19 LEU 8 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2npvA19 LEU 8 HD23 0.00 0.02 -0.20 -0.04 0.89 0.67