============================================================================= 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 ============================================================================= 3edqE1 LEU 2 HA 0.00 -0.07 0.17 -0.75 4.35 3.69 3edqE1 LEU 2 HB2 0.00 -0.00 -0.12 -0.04 1.64 1.48 3edqE1 LEU 2 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 3edqE1 LEU 2 HG 0.00 -0.01 0.03 -0.04 1.64 1.61 3edqE1 LEU 2 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3edqE1 LEU 2 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 3edqE1 ASP 3 H 0.00 0.06 0.10 -0.55 8.40 8.02 3edqE1 ASP 3 HA 0.00 0.15 0.77 -0.75 4.63 4.80 3edqE1 ASP 3 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 3edqE1 ASP 3 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 3edqE1 GLU 4 H 0.00 0.22 0.20 -0.55 8.60 8.48 3edqE1 GLU 4 HA 0.00 0.16 0.87 -0.75 4.29 4.57 3edqE1 GLU 4 HB2 0.00 -0.02 0.01 -0.04 2.09 2.03 3edqE1 GLU 4 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 3edqE1 GLU 4 HG2 0.00 0.05 -0.18 -0.04 2.34 2.17 3edqE1 GLU 4 HG3 0.00 0.08 -0.34 -0.04 2.34 2.04 3edqE1 SER 5 H 0.00 0.13 0.12 -0.55 8.46 8.16 3edqE1 SER 5 HA 0.00 0.22 1.10 -0.75 4.49 5.05 3edqE1 SER 5 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 3edqE1 SER 5 HB3 0.00 0.03 0.05 -0.04 3.93 3.96 3edqE1 ASP 6 H 0.00 0.12 0.07 -0.55 8.40 8.04 3edqE1 ASP 6 HA 0.00 0.25 0.68 -0.75 4.63 4.81 3edqE1 ASP 6 HB2 0.00 0.00 0.08 -0.04 2.71 2.76 3edqE1 ASP 6 HB3 0.00 0.02 0.06 -0.04 2.70 2.74