============================================================================= 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 ============================================================================= 1jhtC1 ALA 1 HA 0.00 -0.12 0.22 -0.75 4.34 3.69 1jhtC1 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1jhtC1 LEU 2 H 0.00 0.02 0.09 -0.55 8.37 7.93 1jhtC1 LEU 2 HA 0.00 0.04 0.43 -0.75 4.35 4.07 1jhtC1 LEU 2 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 1jhtC1 LEU 2 HB3 0.00 0.10 0.11 -0.04 1.64 1.80 1jhtC1 LEU 2 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 1jhtC1 LEU 2 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1jhtC1 LEU 2 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1jhtC1 GLY 3 H 0.00 0.04 0.17 -0.55 8.43 8.09 1jhtC1 GLY 3 HA2 0.00 0.19 0.73 -0.51 4.01 4.42 1jhtC1 GLY 3 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1jhtC1 ILE 4 H 0.00 0.22 0.18 -0.55 8.25 8.10 1jhtC1 ILE 4 HA 0.00 0.17 0.77 -0.75 4.18 4.37 1jhtC1 ILE 4 HB 0.00 -0.10 0.15 -0.04 1.89 1.90 1jhtC1 ILE 4 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 1jhtC1 ILE 4 HG13 0.00 -0.04 0.01 -0.04 1.21 1.14 1jhtC1 ILE 4 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 1jhtC1 ILE 4 HD13 0.00 0.02 -0.34 -0.04 0.88 0.51 1jhtC1 GLY 5 H 0.00 0.16 0.13 -0.55 8.43 8.17 1jhtC1 GLY 5 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 1jhtC1 GLY 5 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 1jhtC1 ILE 6 H 0.00 0.03 -0.27 -0.55 8.25 7.46 1jhtC1 ILE 6 HA 0.00 0.13 0.62 -0.75 4.18 4.17 1jhtC1 ILE 6 HB 0.00 -0.05 0.06 -0.04 1.89 1.86 1jhtC1 ILE 6 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.37 1jhtC1 ILE 6 HG13 0.00 0.04 -0.07 -0.04 1.21 1.14 1jhtC1 ILE 6 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 1jhtC1 ILE 6 HD13 0.00 0.01 -0.40 -0.04 0.88 0.46 1jhtC1 LEU 7 H 0.00 0.19 0.14 -0.55 8.37 8.16 1jhtC1 LEU 7 HA 0.00 0.12 0.73 -0.75 4.35 4.45 1jhtC1 LEU 7 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1jhtC1 LEU 7 HB3 0.00 -0.00 0.10 -0.04 1.64 1.70 1jhtC1 LEU 7 HG 0.00 0.14 -0.06 -0.04 1.64 1.68 1jhtC1 LEU 7 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1jhtC1 LEU 7 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 1jhtC1 THR 8 H 0.00 0.08 0.14 -0.55 8.28 7.94 1jhtC1 THR 8 HA 0.00 0.06 0.46 -0.75 4.39 4.15 1jhtC1 THR 8 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 1jhtC1 THR 8 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 1jhtC1 VAL 9 H 0.00 0.05 0.06 -0.55 8.24 7.81 1jhtC1 VAL 9 HA 0.00 0.18 0.27 -0.75 4.13 3.83 1jhtC1 VAL 9 HB 0.00 0.03 0.07 -0.04 2.12 2.17 1jhtC1 VAL 9 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1jhtC1 VAL 9 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97