============================================================================= 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 ============================================================================= 2onvA1 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.65 2onvA1 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2onvA1 GLY 2 H 0.00 0.19 0.14 -0.55 8.43 8.21 2onvA1 GLY 2 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 2onvA1 GLY 2 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 2onvA1 VAL 3 H 0.00 0.28 0.17 -0.55 8.24 8.14 2onvA1 VAL 3 HA 0.00 0.15 0.84 -0.75 4.13 4.37 2onvA1 VAL 3 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2onvA1 VAL 3 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 2onvA1 VAL 3 HG23 0.00 0.00 -0.17 -0.04 0.95 0.75 2onvA1 VAL 4 H 0.00 0.26 0.10 -0.55 8.24 8.05 2onvA1 VAL 4 HA 0.00 0.19 0.82 -0.75 4.13 4.39 2onvA1 VAL 4 HB 0.00 -0.01 0.06 -0.04 2.12 2.12 2onvA1 VAL 4 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.67 2onvA1 VAL 4 HG23 0.00 0.01 -0.19 -0.04 0.95 0.72 2onvA1 ILE 5 H 0.00 0.26 0.04 -0.55 8.25 7.99 2onvA1 ILE 5 HA 0.00 0.13 0.76 -0.75 4.18 4.32 2onvA1 ILE 5 HB 0.00 0.02 0.15 -0.04 1.89 2.01 2onvA1 ILE 5 HG12 0.00 0.07 -0.01 -0.04 1.49 1.51 2onvA1 ILE 5 HG13 0.00 -0.06 -0.24 -0.04 1.21 0.87 2onvA1 ILE 5 HG23 0.00 0.00 -0.05 -0.04 0.93 0.84 2onvA1 ILE 5 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 2onvA1 ALA 6 H 0.00 0.16 -0.07 -0.55 8.40 7.94 2onvA1 ALA 6 HA 0.00 0.22 0.59 -0.75 4.34 4.39 2onvA1 ALA 6 HB3 0.00 0.03 -0.11 -0.04 1.41 1.29