============================================================================= 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 ============================================================================= 2okzA1 MET 1 HA 0.00 -0.07 0.21 -0.75 4.52 3.90 2okzA1 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 2okzA1 MET 1 HB3 0.00 -0.02 -0.12 -0.04 2.03 1.85 2okzA1 MET 1 HG2 0.00 -0.00 0.00 -0.04 2.63 2.59 2okzA1 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 2okzA1 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2okzA1 VAL 2 H 0.00 0.22 0.11 -0.55 8.24 8.02 2okzA1 VAL 2 HA 0.00 0.14 0.80 -0.75 4.13 4.31 2okzA1 VAL 2 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 2okzA1 VAL 2 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2okzA1 VAL 2 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 2okzA1 GLY 3 H 0.00 0.28 0.17 -0.55 8.43 8.33 2okzA1 GLY 3 HA2 0.00 0.16 0.83 -0.51 4.01 4.48 2okzA1 GLY 3 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 2okzA1 GLY 4 H 0.00 0.26 0.16 -0.55 8.43 8.30 2okzA1 GLY 4 HA2 0.00 0.14 0.74 -0.51 4.01 4.38 2okzA1 GLY 4 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2okzA1 VAL 5 H 0.00 0.25 0.13 -0.55 8.24 8.07 2okzA1 VAL 5 HA 0.00 0.17 0.77 -0.75 4.13 4.31 2okzA1 VAL 5 HB 0.00 -0.00 0.08 -0.04 2.12 2.15 2okzA1 VAL 5 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.85 2okzA1 VAL 5 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2okzA1 VAL 6 H 0.00 0.27 0.01 -0.55 8.24 7.97 2okzA1 VAL 6 HA 0.00 0.25 0.66 -0.75 4.13 4.29 2okzA1 VAL 6 HB 0.00 0.01 0.04 -0.04 2.12 2.12 2okzA1 VAL 6 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2okzA1 VAL 6 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72