============================================================================= 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 ============================================================================= 3d42B1 THR 183 HA 0.00 -0.04 0.12 -0.75 4.39 3.71 3d42B1 THR 183 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 3d42B1 THR 183 HG23 0.00 -0.01 0.03 -0.04 1.22 1.21 3d42B1 GLU 184 H 0.00 0.09 0.04 -0.55 8.60 8.19 3d42B1 GLU 184 HA 0.00 0.29 0.88 -0.75 4.29 4.71 3d42B1 GLU 184 HB2 0.00 0.39 -0.05 -0.04 2.09 2.39 3d42B1 GLU 184 HB3 0.00 -0.11 -0.04 -0.04 1.99 1.80 3d42B1 GLU 184 HG2 0.00 -0.01 0.02 -0.04 2.34 2.30 3d42B1 GLU 184 HG3 0.00 0.01 -0.08 -0.04 2.34 2.23 3d42B1 VAL 186 HA 0.00 0.01 0.03 -0.75 4.13 3.42 3d42B1 VAL 186 HB 0.00 0.01 0.05 -0.04 2.12 2.14 3d42B1 VAL 186 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 3d42B1 VAL 186 HG23 0.00 0.00 0.03 -0.04 0.95 0.94