============================================================================= 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 ============================================================================= 2okzB1 MET 1 HA 0.00 -0.07 0.16 -0.75 4.52 3.85 2okzB1 MET 1 HB2 0.00 -0.02 -0.13 -0.04 2.15 1.96 2okzB1 MET 1 HB3 0.00 -0.01 -0.00 -0.04 2.03 1.98 2okzB1 MET 1 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 2okzB1 MET 1 HG3 0.00 0.00 -0.14 -0.04 2.56 2.38 2okzB1 MET 1 HE3 0.00 -0.00 -0.42 -0.04 2.10 1.63 2okzB1 VAL 2 H 0.00 0.20 0.05 -0.55 8.24 7.94 2okzB1 VAL 2 HA 0.00 0.15 0.74 -0.75 4.13 4.26 2okzB1 VAL 2 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2okzB1 VAL 2 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2okzB1 VAL 2 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 2okzB1 GLY 3 H 0.00 0.29 0.09 -0.55 8.43 8.26 2okzB1 GLY 3 HA2 0.00 0.01 0.23 -0.51 4.01 3.73 2okzB1 GLY 3 HA3 0.00 0.15 0.79 -0.51 4.01 4.44 2okzB1 GLY 4 H 0.00 0.26 0.09 -0.55 8.43 8.23 2okzB1 GLY 4 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 2okzB1 GLY 4 HA3 0.00 0.16 0.76 -0.51 4.01 4.42 2okzB1 VAL 5 H 0.00 0.25 0.07 -0.55 8.24 8.01 2okzB1 VAL 5 HA 0.00 0.16 0.88 -0.75 4.13 4.41 2okzB1 VAL 5 HB 0.00 0.00 0.15 -0.04 2.12 2.23 2okzB1 VAL 5 HG13 0.00 0.01 -0.04 -0.04 0.97 0.89 2okzB1 VAL 5 HG23 0.00 0.01 -0.09 -0.04 0.95 0.82 2okzB1 VAL 6 H 0.00 0.28 -0.02 -0.55 8.24 7.94 2okzB1 VAL 6 HA 0.00 0.25 0.65 -0.75 4.13 4.27 2okzB1 VAL 6 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 2okzB1 VAL 6 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 2okzB1 VAL 6 HG23 0.00 0.02 -0.46 -0.04 0.95 0.46