============================================================================= 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 ============================================================================= 2onaA1 MET 1 HA 0.00 -0.08 0.22 -0.75 4.52 3.91 2onaA1 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2onaA1 MET 1 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 2onaA1 MET 1 HG2 0.00 -0.00 0.01 -0.04 2.63 2.60 2onaA1 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 2onaA1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2onaA1 VAL 2 H 0.00 0.21 0.14 -0.55 8.24 8.04 2onaA1 VAL 2 HA 0.00 0.15 0.81 -0.75 4.13 4.34 2onaA1 VAL 2 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 2onaA1 VAL 2 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2onaA1 VAL 2 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 2onaA1 GLY 3 H 0.00 0.28 0.17 -0.55 8.43 8.34 2onaA1 GLY 3 HA2 0.00 0.09 0.61 -0.51 4.01 4.19 2onaA1 GLY 3 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 2onaA1 GLY 4 H 0.00 0.28 0.19 -0.55 8.43 8.35 2onaA1 GLY 4 HA2 0.00 0.14 0.75 -0.51 4.01 4.39 2onaA1 GLY 4 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 2onaA1 VAL 5 H 0.00 0.25 0.12 -0.55 8.24 8.06 2onaA1 VAL 5 HA 0.00 0.17 0.81 -0.75 4.13 4.36 2onaA1 VAL 5 HB 0.00 -0.01 0.09 -0.04 2.12 2.15 2onaA1 VAL 5 HG13 0.00 0.01 -0.06 -0.04 0.97 0.87 2onaA1 VAL 5 HG23 0.00 0.01 -0.20 -0.04 0.95 0.71 2onaA1 VAL 6 H 0.00 0.23 0.01 -0.55 8.24 7.93 2onaA1 VAL 6 HA 0.00 0.26 0.76 -0.75 4.13 4.40 2onaA1 VAL 6 HB 0.00 0.02 0.07 -0.04 2.12 2.16 2onaA1 VAL 6 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2onaA1 VAL 6 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81