============================================================================= 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 ============================================================================= 2hdxH1 GLU 814 HA 0.00 -0.09 0.25 -0.75 4.29 3.69 2hdxH1 GLU 814 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 2hdxH1 GLU 814 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 2hdxH1 GLU 814 HG2 0.00 0.02 0.13 -0.04 2.34 2.45 2hdxH1 GLU 814 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2hdxH1 LEU 815 H 0.00 0.12 0.13 -0.55 8.37 8.07 2hdxH1 LEU 815 HA 0.00 0.14 0.84 -0.75 4.35 4.57 2hdxH1 LEU 815 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2hdxH1 LEU 815 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 2hdxH1 LEU 815 HG 0.00 0.03 -0.10 -0.04 1.64 1.53 2hdxH1 LEU 815 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2hdxH1 LEU 815 HD23 0.00 0.01 0.04 -0.04 0.89 0.89 2hdxH1 LEU 816 H 0.00 0.14 0.15 -0.55 8.37 8.12 2hdxH1 LEU 816 HA 0.00 0.16 0.85 -0.75 4.35 4.61 2hdxH1 LEU 816 HB2 0.00 -0.03 0.01 -0.04 1.64 1.59 2hdxH1 LEU 816 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 2hdxH1 LEU 816 HG 0.00 0.03 -0.10 -0.04 1.64 1.53 2hdxH1 LEU 816 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 2hdxH1 LEU 816 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 2hdxH1 THR 817 H 0.00 0.14 0.16 -0.55 8.28 8.03 2hdxH1 THR 817 HA 0.00 0.12 0.76 -0.75 4.39 4.51 2hdxH1 THR 817 HB 0.00 0.02 0.05 -0.04 4.32 4.35 2hdxH1 THR 817 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 2hdxH1 GLU 818 H 0.00 0.08 0.06 -0.55 8.60 8.20 2hdxH1 GLU 818 HA 0.00 0.25 0.67 -0.75 4.29 4.46 2hdxH1 GLU 818 HB2 0.00 0.00 0.08 -0.04 2.09 2.13 2hdxH1 GLU 818 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 2hdxH1 GLU 818 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 2hdxH1 GLU 818 HG3 0.00 0.03 -0.20 -0.04 2.34 2.13