============================================================================= 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 ============================================================================= 1dx5E1 GLU 1 HA 0.00 -0.11 0.20 -0.75 4.29 3.63 1dx5E1 GLU 1 HB2 0.00 -0.02 0.05 -0.04 2.09 2.07 1dx5E1 GLU 1 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1dx5E1 GLU 1 HG2 0.00 0.11 -0.24 -0.04 2.34 2.17 1dx5E1 GLU 1 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1dx5E1 GLY 2 H 0.00 0.05 0.00 -0.55 8.43 7.94 1dx5E1 GLY 2 HA2 0.00 0.11 0.16 -0.51 4.01 3.77 1dx5E1 GLY 2 HA3 0.00 0.01 0.19 -0.51 4.01 3.70