============================================================================= 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 ============================================================================= 2g2lC1 ALA 15 HA 0.00 -0.06 0.17 -0.75 4.34 3.69 2g2lC1 ALA 15 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 2g2lC1 THR 16 H 0.00 0.17 0.03 -0.55 8.28 7.93 2g2lC1 THR 16 HA 0.00 0.15 0.78 -0.75 4.39 4.57 2g2lC1 THR 16 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 2g2lC1 THR 16 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 2g2lC1 GLY 17 H 0.00 0.14 0.05 -0.55 8.43 8.07 2g2lC1 GLY 17 HA2 0.00 0.02 0.46 -0.51 4.01 3.98 2g2lC1 GLY 17 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2g2lC1 LEU 18 H 0.00 0.20 0.10 -0.55 8.37 8.13 2g2lC1 LEU 18 HA 0.00 0.22 0.63 -0.75 4.35 4.45 2g2lC1 LEU 18 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2g2lC1 LEU 18 HB3 0.00 0.00 0.05 -0.04 1.64 1.65 2g2lC1 LEU 18 HG 0.00 0.18 -0.41 -0.04 1.64 1.37 2g2lC1 LEU 18 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2g2lC1 LEU 18 HD23 0.00 0.04 -0.08 -0.04 0.89 0.81