============================================================================= 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 ============================================================================= 2wp2P1 GLY 4 HA2 0.00 -0.04 0.09 -0.51 4.01 3.55 2wp2P1 GLY 4 HA3 0.00 0.01 0.03 -0.51 4.01 3.54 2wp2P1 GLY 6 HA2 0.00 -0.07 0.18 -0.51 4.01 3.61 2wp2P1 GLY 6 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2wp2P1 GLY 7 H 0.00 0.03 0.04 -0.55 8.43 7.96 2wp2P1 GLY 7 HA2 0.00 0.09 0.38 -0.51 4.01 3.98 2wp2P1 GLY 7 HA3 0.00 0.06 0.22 -0.51 4.01 3.78 2wp2P1 GLY 9 HA2 0.00 0.08 0.16 -0.51 4.01 3.74 2wp2P1 GLY 9 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 2wp2P1 LEU 10 H 0.00 0.12 0.16 -0.55 8.37 8.11 2wp2P1 LEU 10 HA 0.00 -0.03 0.50 -0.75 4.35 4.07 2wp2P1 LEU 10 HB2 0.00 0.03 0.11 -0.04 1.64 1.73 2wp2P1 LEU 10 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2wp2P1 LEU 10 HG 0.00 0.04 0.09 -0.04 1.64 1.73 2wp2P1 LEU 10 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 2wp2P1 LEU 10 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2wp2P1 GLY 11 H 0.00 0.06 0.19 -0.55 8.43 8.14 2wp2P1 GLY 11 HA2 0.00 -0.09 0.33 -0.51 4.01 3.75 2wp2P1 GLY 11 HA3 0.00 0.07 0.46 -0.51 4.01 4.03 2wp2P1 LYS 12 H 0.00 -0.07 -0.33 -0.55 8.42 7.46 2wp2P1 LYS 12 HA 0.00 0.20 0.17 -0.75 4.32 3.93