============================================================================= 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 ============================================================================= 1bfwA3 GLY 149 H 0.00 0.07 0.01 -0.55 8.43 7.97 1bfwA3 GLY 149 HA2 0.00 0.00 0.02 -0.51 4.01 3.52 1bfwA3 GLY 149 HA3 0.00 -0.00 0.02 -0.51 4.01 3.52 1bfwA3 GLY 146 H 0.00 0.15 0.00 -0.55 8.43 8.03 1bfwA3 GLY 146 HA2 0.00 0.01 0.07 -0.51 4.01 3.57 1bfwA3 GLY 146 HA3 0.00 -0.00 0.05 -0.51 4.01 3.55 1bfwA3 GLY 143 H 0.00 0.19 0.02 -0.55 8.43 8.09 1bfwA3 GLY 143 HA2 0.00 0.01 0.10 -0.51 4.01 3.61 1bfwA3 GLY 143 HA3 0.00 -0.01 0.07 -0.51 4.01 3.56 1bfwA3 GLY 141 H 0.00 0.06 -0.01 -0.55 8.43 7.93 1bfwA3 GLY 141 HA2 0.00 -0.00 0.06 -0.51 4.01 3.56 1bfwA3 GLY 141 HA3 0.00 0.01 0.05 -0.51 4.01 3.55