============================================================================= 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 ============================================================================= 2onaC1 MET 1 HA 0.00 -0.07 0.21 -0.75 4.52 3.90 2onaC1 MET 1 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 2onaC1 MET 1 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.96 2onaC1 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 2onaC1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2onaC1 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2onaC1 VAL 2 H 0.00 0.21 0.12 -0.55 8.24 8.02 2onaC1 VAL 2 HA 0.00 0.15 0.79 -0.75 4.13 4.32 2onaC1 VAL 2 HB 0.00 -0.04 0.06 -0.04 2.12 2.09 2onaC1 VAL 2 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2onaC1 VAL 2 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2onaC1 GLY 3 H 0.00 0.30 0.17 -0.55 8.43 8.36 2onaC1 GLY 3 HA2 0.00 0.12 0.66 -0.51 4.01 4.28 2onaC1 GLY 3 HA3 0.00 0.03 0.28 -0.51 4.01 3.82 2onaC1 GLY 4 H 0.00 0.28 0.19 -0.55 8.43 8.36 2onaC1 GLY 4 HA2 0.00 0.11 0.57 -0.51 4.01 4.19 2onaC1 GLY 4 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 2onaC1 VAL 5 H 0.00 0.30 0.17 -0.55 8.24 8.16 2onaC1 VAL 5 HA 0.00 0.15 0.75 -0.75 4.13 4.28 2onaC1 VAL 5 HB 0.00 -0.00 0.03 -0.04 2.12 2.11 2onaC1 VAL 5 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2onaC1 VAL 5 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 2onaC1 VAL 6 H 0.00 0.26 0.03 -0.55 8.24 7.98 2onaC1 VAL 6 HA 0.00 0.22 0.50 -0.75 4.13 4.09 2onaC1 VAL 6 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 2onaC1 VAL 6 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2onaC1 VAL 6 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.66