============================================================================= 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 ============================================================================= 1dx5F1 GLU 1 HA 0.00 -0.09 0.17 -0.75 4.29 3.62 1dx5F1 GLU 1 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 1dx5F1 GLU 1 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 1dx5F1 GLU 1 HG2 0.00 0.04 -0.22 -0.04 2.34 2.12 1dx5F1 GLU 1 HG3 0.00 0.01 -0.08 -0.04 2.34 2.23 1dx5F1 GLY 2 H 0.00 0.04 0.00 -0.55 8.43 7.92 1dx5F1 GLY 2 HA2 0.00 0.12 0.22 -0.51 4.01 3.84 1dx5F1 GLY 2 HA3 0.00 0.01 0.19 -0.51 4.01 3.70