============================================================================= 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 ============================================================================= 2onaD1 MET 1 HA 0.00 -0.08 0.23 -0.75 4.52 3.91 2onaD1 MET 1 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 2onaD1 MET 1 HB3 0.00 -0.01 -0.13 -0.04 2.03 1.85 2onaD1 MET 1 HG2 0.00 0.00 0.00 -0.04 2.63 2.59 2onaD1 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.55 2onaD1 MET 1 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 2onaD1 VAL 2 H 0.00 0.19 0.12 -0.55 8.24 8.00 2onaD1 VAL 2 HA 0.00 0.16 0.90 -0.75 4.13 4.43 2onaD1 VAL 2 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 2onaD1 VAL 2 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2onaD1 VAL 2 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2onaD1 GLY 3 H 0.00 0.28 0.19 -0.55 8.43 8.35 2onaD1 GLY 3 HA2 0.00 0.14 0.74 -0.51 4.01 4.38 2onaD1 GLY 3 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 2onaD1 GLY 4 H 0.00 0.28 0.20 -0.55 8.43 8.36 2onaD1 GLY 4 HA2 0.00 0.11 0.55 -0.51 4.01 4.16 2onaD1 GLY 4 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 2onaD1 VAL 5 H 0.00 0.32 0.16 -0.55 8.24 8.17 2onaD1 VAL 5 HA 0.00 0.14 0.69 -0.75 4.13 4.21 2onaD1 VAL 5 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2onaD1 VAL 5 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 2onaD1 VAL 5 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 2onaD1 VAL 6 H 0.00 0.28 0.02 -0.55 8.24 7.99 2onaD1 VAL 6 HA 0.00 0.25 0.68 -0.75 4.13 4.30 2onaD1 VAL 6 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2onaD1 VAL 6 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2onaD1 VAL 6 HG23 0.00 0.01 -0.25 -0.04 0.95 0.66