============================================================================= 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 ============================================================================= 2jldE1 ALA 1 HA 0.00 -0.02 0.22 -0.75 4.34 3.78 2jldE1 ALA 1 HB3 0.00 -0.03 0.02 -0.04 1.41 1.36 2jldE1 GLY 2 H 0.00 0.09 0.07 -0.55 8.43 8.04 2jldE1 GLY 2 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 2jldE1 GLY 2 HA3 0.00 -0.07 0.30 -0.51 4.01 3.73 2jldE1 GLY 3 H 0.00 0.05 0.02 -0.55 8.43 7.96 2jldE1 GLY 3 HA2 0.00 -0.05 0.32 -0.51 4.01 3.76 2jldE1 GLY 3 HA3 0.00 0.19 0.69 -0.51 4.01 4.38 2jldE1 ALA 4 H 0.00 0.11 0.15 -0.55 8.40 8.11 2jldE1 ALA 4 HA 0.00 0.15 0.49 -0.75 4.34 4.22 2jldE1 ALA 4 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 2jldE1 ALA 5 H 0.00 0.21 0.13 -0.55 8.40 8.20 2jldE1 ALA 5 HA 0.00 0.04 0.56 -0.75 4.34 4.19 2jldE1 ALA 5 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40 2jldE1 ALA 6 H 0.00 0.15 0.14 -0.55 8.40 8.14 2jldE1 ALA 6 HA 0.00 0.15 0.78 -0.75 4.34 4.52 2jldE1 ALA 6 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2jldE1 ALA 7 H 0.00 0.24 0.21 -0.55 8.40 8.31 2jldE1 ALA 7 HA 0.00 0.15 0.71 -0.75 4.34 4.44 2jldE1 ALA 7 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 2jldE1 ALA 8 H 0.00 0.12 0.06 -0.55 8.40 8.03 2jldE1 ALA 8 HA 0.00 0.13 0.33 -0.75 4.34 4.04 2jldE1 ALA 8 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38