============================================================================= 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 ============================================================================= 2guoF1 ALA 1 HA 0.00 -0.12 0.23 -0.75 4.34 3.69 2guoF1 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.38 2guoF1 ALA 2 H 0.00 0.01 0.08 -0.55 8.40 7.95 2guoF1 ALA 2 HA 0.00 0.10 0.32 -0.75 4.34 4.01 2guoF1 ALA 2 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 2guoF1 GLY 3 H 0.00 0.03 0.15 -0.55 8.43 8.07 2guoF1 GLY 3 HA2 0.00 0.14 0.59 -0.51 4.01 4.24 2guoF1 GLY 3 HA3 0.00 0.01 0.34 -0.51 4.01 3.86 2guoF1 ILE 4 H 0.00 0.23 0.18 -0.55 8.25 8.12 2guoF1 ILE 4 HA 0.00 0.16 0.77 -0.75 4.18 4.35 2guoF1 ILE 4 HB 0.00 -0.08 0.12 -0.04 1.89 1.89 2guoF1 ILE 4 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 2guoF1 ILE 4 HG13 0.00 0.03 -0.29 -0.04 1.21 0.90 2guoF1 ILE 4 HG23 0.00 0.03 -0.15 -0.04 0.93 0.76 2guoF1 ILE 4 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 2guoF1 GLY 5 H 0.00 0.14 0.12 -0.55 8.43 8.14 2guoF1 GLY 5 HA2 0.00 0.03 0.30 -0.51 4.01 3.84 2guoF1 GLY 5 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 2guoF1 ILE 6 H 0.00 0.02 -0.21 -0.55 8.25 7.51 2guoF1 ILE 6 HA 0.00 0.12 0.54 -0.75 4.18 4.09 2guoF1 ILE 6 HB 0.00 -0.04 -0.02 -0.04 1.89 1.78 2guoF1 ILE 6 HG12 0.00 0.07 -0.09 -0.04 1.49 1.43 2guoF1 ILE 6 HG13 0.00 -0.04 -0.28 -0.04 1.21 0.86 2guoF1 ILE 6 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 2guoF1 ILE 6 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2guoF1 LEU 7 H 0.00 0.13 0.16 -0.55 8.37 8.11 2guoF1 LEU 7 HA 0.00 0.13 0.49 -0.75 4.35 4.22 2guoF1 LEU 7 HB2 0.00 0.00 0.06 -0.04 1.64 1.66 2guoF1 LEU 7 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 2guoF1 LEU 7 HG 0.00 0.07 0.02 -0.04 1.64 1.69 2guoF1 LEU 7 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2guoF1 LEU 7 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.56 2guoF1 THR 8 H 0.00 0.09 0.15 -0.55 8.28 7.97 2guoF1 THR 8 HA 0.00 0.05 0.37 -0.75 4.39 4.05 2guoF1 THR 8 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 2guoF1 THR 8 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 2guoF1 VAL 9 H 0.00 0.06 0.08 -0.55 8.24 7.82 2guoF1 VAL 9 HA 0.00 0.21 0.45 -0.75 4.13 4.04 2guoF1 VAL 9 HB 0.00 0.03 0.07 -0.04 2.12 2.18 2guoF1 VAL 9 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2guoF1 VAL 9 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96