============================================================================= 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 ============================================================================= 2qt5Y1 GLY 2006 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 2qt5Y1 GLY 2006 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 2qt5Y1 THR 2007 H 0.00 0.15 0.09 -0.55 8.28 7.97 2qt5Y1 THR 2007 HA 0.00 0.18 0.95 -0.75 4.39 4.77 2qt5Y1 THR 2007 HB 0.00 -0.04 0.01 -0.04 4.32 4.25 2qt5Y1 THR 2007 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 2qt5Y1 GLU 2008 H 0.00 0.15 0.12 -0.55 8.60 8.33 2qt5Y1 GLU 2008 HA 0.00 0.09 0.63 -0.75 4.29 4.26 2qt5Y1 GLU 2008 HB2 0.00 0.01 0.05 -0.04 2.09 2.10 2qt5Y1 GLU 2008 HB3 0.00 -0.02 0.11 -0.04 1.99 2.03 2qt5Y1 GLU 2008 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 2qt5Y1 GLU 2008 HG3 0.00 0.03 0.03 -0.04 2.34 2.35 2qt5Y1 VAL 2009 H 0.00 0.19 0.09 -0.55 8.24 7.97 2qt5Y1 VAL 2009 HA 0.00 0.24 0.61 -0.75 4.13 4.22 2qt5Y1 VAL 2009 HB 0.00 0.01 0.06 -0.04 2.12 2.15 2qt5Y1 VAL 2009 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2qt5Y1 VAL 2009 HG23 0.00 0.01 0.05 -0.04 0.95 0.97