============================================================================= 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 ============================================================================= 2v5wG1 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.64 2v5wG1 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 2v5wG1 GLY 2 H 0.00 0.11 0.10 -0.55 8.43 8.10 2v5wG1 GLY 2 HA2 0.00 0.17 0.78 -0.51 4.01 4.45 2v5wG1 GLY 2 HA3 0.00 -0.00 0.24 -0.51 4.01 3.74 2v5wG1 GLY 3 H 0.00 0.12 0.05 -0.55 8.43 8.06 2v5wG1 GLY 3 HA2 0.00 0.10 0.15 -0.51 4.01 3.75 2v5wG1 GLY 3 HA3 0.00 0.13 0.31 -0.51 4.01 3.94