============================================================================= 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 ============================================================================= 1dvwA9 THR 1 HA 0.00 -0.07 0.20 -0.75 4.39 3.76 1dvwA9 THR 1 HB 0.00 -0.00 0.05 -0.04 4.32 4.33 1dvwA9 THR 1 HG23 0.00 -0.05 -0.19 -0.04 1.22 0.94 1dvwA9 LEU 2 H 0.00 0.13 0.01 -0.55 8.37 7.97 1dvwA9 LEU 2 HA 0.00 0.22 0.83 -0.75 4.35 4.65 1dvwA9 LEU 2 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 1dvwA9 LEU 2 HB3 0.00 -0.01 0.18 -0.04 1.64 1.77 1dvwA9 LEU 2 HG 0.00 0.09 -0.00 -0.04 1.64 1.68 1dvwA9 LEU 2 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dvwA9 LEU 2 HD23 0.00 -0.01 0.08 -0.04 0.89 0.93 1dvwA9 ALA 3 H 0.00 0.13 -0.34 -0.55 8.40 7.64 1dvwA9 ALA 3 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1dvwA9 ALA 3 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 1dvwA9 VAL 4 H 0.00 0.14 0.08 -0.55 8.24 7.91 1dvwA9 VAL 4 HA 0.00 0.21 0.76 -0.75 4.13 4.34 1dvwA9 VAL 4 HB 0.00 0.05 -0.06 -0.04 2.12 2.07 1dvwA9 VAL 4 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 1dvwA9 VAL 4 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.74 1dvwA9 PRO 5 HA 0.00 0.11 0.37 -0.51 4.44 4.40 1dvwA9 PRO 5 HB2 0.00 0.02 0.22 -0.04 2.28 2.49 1dvwA9 PRO 5 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1dvwA9 PRO 5 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1dvwA9 PRO 5 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1dvwA9 PRO 5 HD2 0.00 0.05 0.11 -0.04 3.68 3.80 1dvwA9 PRO 5 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 1dvwA9 GLY 6 H 0.00 1.02 0.17 -0.55 8.43 9.07 1dvwA9 GLY 6 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 1dvwA9 GLY 6 HA3 0.00 0.04 0.51 -0.51 4.01 4.05 1dvwA9 MET 7 H 0.00 0.17 -0.11 -0.55 8.47 7.98 1dvwA9 MET 7 HA 0.00 -0.06 0.35 -0.75 4.52 4.06 1dvwA9 MET 7 HB2 0.00 0.04 -0.01 -0.04 2.15 2.15 1dvwA9 MET 7 HB3 0.00 0.28 0.14 -0.04 2.03 2.42 1dvwA9 MET 7 HG2 0.00 0.05 -0.35 -0.04 2.63 2.29 1dvwA9 MET 7 HG3 0.00 -0.08 -0.07 -0.04 2.56 2.36 1dvwA9 MET 7 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1dvwA9 THR 8 H 0.00 0.12 -0.19 -0.55 8.28 7.66 1dvwA9 THR 8 HA 0.00 -0.20 0.18 -0.75 4.39 3.62 1dvwA9 THR 8 HB 0.00 0.19 -0.33 -0.04 4.32 4.14 1dvwA9 THR 8 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1dvwA9 CYS 9 H 0.00 -0.31 -0.07 -0.55 8.50 7.57 1dvwA9 CYS 9 HA 0.00 0.24 0.58 -0.75 4.58 4.65 1dvwA9 CYS 9 HB2 0.00 0.08 0.10 -0.04 2.97 3.10 1dvwA9 CYS 9 HB3 0.00 0.29 -0.26 -0.04 2.97 2.95 1dvwA9 ALA 10 H 0.00 0.18 0.04 -0.55 8.40 8.08 1dvwA9 ALA 10 HA 0.00 0.03 0.31 -0.75 4.34 3.93 1dvwA9 ALA 10 HB3 0.00 0.02 -0.10 -0.04 1.41 1.30 1dvwA9 ALA 11 H 0.00 -0.40 -0.71 -0.55 8.40 6.74 1dvwA9 ALA 11 HA 0.00 0.24 0.75 -0.75 4.34 4.58 1dvwA9 ALA 11 HB3 0.00 0.11 -0.10 -0.04 1.41 1.38 1dvwA9 CYS 12 H 0.00 -0.14 0.01 -0.55 8.50 7.82 1dvwA9 CYS 12 HA 0.00 0.28 0.77 -0.75 4.58 4.87 1dvwA9 CYS 12 HB2 0.00 0.02 0.16 -0.04 2.97 3.11 1dvwA9 CYS 12 HB3 0.00 0.18 -0.29 -0.04 2.97 2.82 1dvwA9 PRO 13 HA 0.00 0.18 0.35 -0.51 4.44 4.46 1dvwA9 PRO 13 HB2 0.00 0.20 0.00 -0.04 2.28 2.44 1dvwA9 PRO 13 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1dvwA9 PRO 13 HG2 0.00 0.20 -0.07 -0.04 2.03 2.12 1dvwA9 PRO 13 HG3 0.00 0.00 0.04 -0.04 2.03 2.03 1dvwA9 PRO 13 HD2 0.00 0.37 -0.32 -0.04 3.68 3.69 1dvwA9 PRO 13 HD3 0.00 -0.51 0.12 -0.04 3.65 3.22 1dvwA9 ILE 14 H 0.00 -0.02 -0.56 -0.55 8.25 7.12 1dvwA9 ILE 14 HA 0.00 0.20 0.56 -0.75 4.18 4.19 1dvwA9 ILE 14 HB 0.00 0.01 -0.04 -0.04 1.89 1.82 1dvwA9 ILE 14 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 1dvwA9 ILE 14 HG13 0.00 0.04 -0.22 -0.04 1.21 0.98 1dvwA9 ILE 14 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1dvwA9 ILE 14 HD13 0.00 0.01 0.07 -0.04 0.88 0.92 1dvwA9 THR 15 H 0.00 -0.13 -0.34 -0.55 8.28 7.26 1dvwA9 THR 15 HA 0.00 0.21 0.66 -0.75 4.39 4.51 1dvwA9 THR 15 HB 0.00 -0.17 0.23 -0.04 4.32 4.33 1dvwA9 THR 15 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1dvwA9 VAL 16 H 0.00 0.41 0.17 -0.55 8.24 8.27 1dvwA9 VAL 16 HA 0.00 0.20 0.60 -0.75 4.13 4.17 1dvwA9 VAL 16 HB 0.00 -0.23 0.15 -0.04 2.12 2.00 1dvwA9 VAL 16 HG13 0.00 0.02 0.11 -0.04 0.97 1.06 1dvwA9 VAL 16 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1dvwA9 LYS 17 H 0.00 0.29 -1.23 -0.55 8.42 6.92 1dvwA9 LYS 17 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 1dvwA9 LYS 17 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 1dvwA9 LYS 17 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 1dvwA9 LYS 17 HG2 0.00 -0.06 -0.14 -0.04 1.46 1.21 1dvwA9 LYS 17 HG3 0.00 -0.05 -0.33 -0.04 1.46 1.04 1dvwA9 LYS 17 HD2 0.00 0.06 0.03 -0.04 1.69 1.73 1dvwA9 LYS 17 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1dvwA9 LYS 17 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1dvwA9 LYS 17 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1dvwA9 LYS 18 H 0.00 0.03 -0.89 -0.55 8.42 7.00 1dvwA9 LYS 18 HA 0.00 0.08 0.21 -0.75 4.32 3.86 1dvwA9 LYS 18 HB2 0.00 0.01 -0.00 -0.04 1.87 1.83 1dvwA9 LYS 18 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1dvwA9 LYS 18 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1dvwA9 LYS 18 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1dvwA9 LYS 18 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1dvwA9 LYS 18 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1dvwA9 LYS 18 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1dvwA9 LYS 18 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93