============================================================================= 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 ============================================================================= 1tn8C1 GLY 2005 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 1tn8C1 GLY 2005 HA3 0.00 -0.11 0.23 -0.51 4.01 3.63 1tn8C1 CYS 2006 H 0.00 0.06 0.11 -0.55 8.50 8.13 1tn8C1 CYS 2006 HA 0.00 0.16 0.79 -0.75 4.58 4.77 1tn8C1 CYS 2006 HB2 0.00 -0.03 0.02 -0.04 2.97 2.92 1tn8C1 CYS 2006 HB3 0.00 0.03 0.05 -0.04 2.97 3.01 1tn8C1 VAL 2007 H 0.00 0.22 0.18 -0.55 8.24 8.09 1tn8C1 VAL 2007 HA 0.00 0.16 0.92 -0.75 4.13 4.45 1tn8C1 VAL 2007 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 1tn8C1 VAL 2007 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1tn8C1 VAL 2007 HG23 0.00 0.03 -0.21 -0.04 0.95 0.73 1tn8C1 LEU 2008 H 0.00 0.08 0.16 -0.55 8.37 8.06 1tn8C1 LEU 2008 HA 0.00 0.22 0.93 -0.75 4.35 4.74 1tn8C1 LEU 2008 HB2 0.00 -0.01 0.03 -0.04 1.64 1.61 1tn8C1 LEU 2008 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1tn8C1 LEU 2008 HG 0.00 -0.00 -0.14 -0.04 1.64 1.46 1tn8C1 LEU 2008 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1tn8C1 LEU 2008 HD23 0.00 0.04 -0.21 -0.04 0.89 0.68 1tn8C1 SER 2009 H 0.00 0.12 0.05 -0.55 8.46 8.08 1tn8C1 SER 2009 HA 0.00 0.22 0.40 -0.75 4.49 4.35 1tn8C1 SER 2009 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 1tn8C1 SER 2009 HB3 0.00 0.13 -0.11 -0.04 3.93 3.90