============================================================================= 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 ============================================================================= 2x1nH1 LEU 2 HA 0.00 -0.08 0.20 -0.75 4.35 3.71 2x1nH1 LEU 2 HB2 0.00 -0.02 -0.00 -0.04 1.64 1.58 2x1nH1 LEU 2 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 2x1nH1 LEU 2 HG 0.00 -0.01 0.03 -0.04 1.64 1.63 2x1nH1 LEU 2 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 2x1nH1 LEU 2 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 2x1nH1 ASN 3 H 0.00 0.12 0.00 -0.55 8.53 8.11 2x1nH1 ASN 3 HA 0.00 0.25 0.61 -0.75 4.76 4.87 2x1nH1 ASN 3 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 2x1nH1 ASN 3 HB3 0.00 0.00 0.06 -0.04 2.79 2.81 2x1nH1 ASN 3 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 2x1nH1 ASN 3 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69