============================================================================= 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 ============================================================================= 3fifY1 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 3fifY1 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 3fifY1 GLY 2 H 0.00 0.30 0.04 -0.55 8.43 8.23 3fifY1 GLY 2 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 3fifY1 GLY 2 HA3 0.00 -0.00 0.68 -0.51 4.01 4.18 3fifY1 GLY 3 H 0.00 0.08 0.05 -0.55 8.43 8.02 3fifY1 GLY 3 HA2 0.00 0.11 0.33 -0.51 4.01 3.94 3fifY1 GLY 3 HA3 0.00 -0.11 0.33 -0.51 4.01 3.71 3fifY1 GLY 4 H 0.00 -0.40 0.20 -0.55 8.43 7.68 3fifY1 GLY 4 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 3fifY1 GLY 4 HA3 0.00 0.16 0.42 -0.51 4.01 4.08 3fifY1 GLY 5 H 0.00 -0.46 0.27 -0.55 8.43 7.70 3fifY1 GLY 5 HA2 0.00 0.13 0.39 -0.51 4.01 4.02 3fifY1 GLY 5 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 3fifY1 GLY 6 H 0.00 -0.12 0.22 -0.55 8.43 7.99 3fifY1 GLY 6 HA2 0.00 0.11 0.33 -0.51 4.01 3.94 3fifY1 GLY 6 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 3fifY1 GLY 7 H 0.00 0.34 0.06 -0.55 8.43 8.28 3fifY1 GLY 7 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 3fifY1 GLY 7 HA3 0.00 0.23 0.56 -0.51 4.01 4.28