============================================================================= 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 ============================================================================= 2onaB1 MET 1 HA 0.00 -0.08 0.22 -0.75 4.52 3.91 2onaB1 MET 1 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2onaB1 MET 1 HB3 0.00 -0.02 0.07 -0.04 2.03 2.04 2onaB1 MET 1 HG2 0.00 0.00 -0.13 -0.04 2.63 2.46 2onaB1 MET 1 HG3 0.00 -0.01 0.00 -0.04 2.56 2.52 2onaB1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 2onaB1 VAL 2 H 0.00 0.19 0.13 -0.55 8.24 8.01 2onaB1 VAL 2 HA 0.00 0.16 0.82 -0.75 4.13 4.36 2onaB1 VAL 2 HB 0.00 -0.04 0.00 -0.04 2.12 2.05 2onaB1 VAL 2 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2onaB1 VAL 2 HG23 0.00 0.03 -0.18 -0.04 0.95 0.75 2onaB1 GLY 3 H 0.00 0.29 0.15 -0.55 8.43 8.32 2onaB1 GLY 3 HA2 0.00 0.12 0.73 -0.51 4.01 4.35 2onaB1 GLY 3 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 2onaB1 GLY 4 H 0.00 0.27 0.17 -0.55 8.43 8.32 2onaB1 GLY 4 HA2 0.00 0.13 0.67 -0.51 4.01 4.29 2onaB1 GLY 4 HA3 0.00 0.04 0.23 -0.51 4.01 3.77 2onaB1 VAL 5 H 0.00 0.27 0.15 -0.55 8.24 8.11 2onaB1 VAL 5 HA 0.00 0.17 0.88 -0.75 4.13 4.42 2onaB1 VAL 5 HB 0.00 0.00 0.06 -0.04 2.12 2.14 2onaB1 VAL 5 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2onaB1 VAL 5 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 2onaB1 VAL 6 H 0.00 0.29 0.03 -0.55 8.24 8.02 2onaB1 VAL 6 HA 0.00 0.24 0.61 -0.75 4.13 4.22 2onaB1 VAL 6 HB 0.00 0.01 0.01 -0.04 2.12 2.10 2onaB1 VAL 6 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2onaB1 VAL 6 HG23 0.00 0.00 -0.26 -0.04 0.95 0.65