============================================================================= 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 ============================================================================= 1dvwA5 THR 1 HA 0.00 -0.04 0.16 -0.75 4.39 3.76 1dvwA5 THR 1 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 1dvwA5 THR 1 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1dvwA5 LEU 2 H 0.00 0.14 0.01 -0.55 8.37 7.97 1dvwA5 LEU 2 HA 0.00 0.14 0.63 -0.75 4.35 4.37 1dvwA5 LEU 2 HB2 0.00 -0.01 0.19 -0.04 1.64 1.78 1dvwA5 LEU 2 HB3 0.00 -0.02 0.11 -0.04 1.64 1.68 1dvwA5 LEU 2 HG 0.00 0.03 -0.02 -0.04 1.64 1.62 1dvwA5 LEU 2 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1dvwA5 LEU 2 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1dvwA5 ALA 3 H 0.00 0.35 -0.16 -0.55 8.40 8.04 1dvwA5 ALA 3 HA 0.00 0.30 0.72 -0.75 4.34 4.60 1dvwA5 ALA 3 HB3 0.00 -0.03 0.12 -0.04 1.41 1.46 1dvwA5 VAL 4 H 0.00 0.54 0.35 -0.55 8.24 8.59 1dvwA5 VAL 4 HA 0.00 0.22 0.87 -0.75 4.13 4.46 1dvwA5 VAL 4 HB 0.00 0.02 0.00 -0.04 2.12 2.10 1dvwA5 VAL 4 HG13 0.00 -0.02 -0.44 -0.04 0.97 0.46 1dvwA5 VAL 4 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1dvwA5 PRO 5 HA 0.00 0.09 0.36 -0.51 4.44 4.38 1dvwA5 PRO 5 HB2 0.00 0.03 0.22 -0.04 2.28 2.49 1dvwA5 PRO 5 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1dvwA5 PRO 5 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1dvwA5 PRO 5 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1dvwA5 PRO 5 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1dvwA5 PRO 5 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 1dvwA5 GLY 6 H 0.00 0.63 0.16 -0.55 8.43 8.67 1dvwA5 GLY 6 HA2 0.00 -0.01 0.28 -0.51 4.01 3.78 1dvwA5 GLY 6 HA3 0.00 0.13 0.40 -0.51 4.01 4.03 1dvwA5 MET 7 H 0.00 0.30 -0.04 -0.55 8.47 8.18 1dvwA5 MET 7 HA 0.00 0.10 0.91 -0.75 4.52 4.78 1dvwA5 MET 7 HB2 0.00 0.06 0.16 -0.04 2.15 2.33 1dvwA5 MET 7 HB3 0.00 0.07 0.05 -0.04 2.03 2.11 1dvwA5 MET 7 HG2 0.00 0.08 -0.24 -0.04 2.63 2.43 1dvwA5 MET 7 HG3 0.00 -0.14 -0.41 -0.04 2.56 1.96 1dvwA5 MET 7 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1dvwA5 THR 8 H 0.00 0.11 -0.17 -0.55 8.28 7.68 1dvwA5 THR 8 HA 0.00 -0.17 0.26 -0.75 4.39 3.72 1dvwA5 THR 8 HB 0.00 0.34 -0.02 -0.04 4.32 4.59 1dvwA5 THR 8 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1dvwA5 CYS 9 H 0.00 -0.29 -0.06 -0.55 8.50 7.61 1dvwA5 CYS 9 HA 0.00 0.25 0.59 -0.75 4.58 4.66 1dvwA5 CYS 9 HB2 0.00 0.05 0.04 -0.04 2.97 3.02 1dvwA5 CYS 9 HB3 0.00 0.35 -0.29 -0.04 2.97 2.98 1dvwA5 ALA 10 H 0.00 0.19 0.01 -0.55 8.40 8.05 1dvwA5 ALA 10 HA 0.00 0.03 0.30 -0.75 4.34 3.92 1dvwA5 ALA 10 HB3 0.00 0.03 -0.12 -0.04 1.41 1.28 1dvwA5 ALA 11 H 0.00 -0.39 -0.72 -0.55 8.40 6.74 1dvwA5 ALA 11 HA 0.00 0.24 0.77 -0.75 4.34 4.60 1dvwA5 ALA 11 HB3 0.00 0.11 -0.09 -0.04 1.41 1.40 1dvwA5 CYS 12 H 0.00 -0.13 0.03 -0.55 8.50 7.86 1dvwA5 CYS 12 HA 0.00 0.25 0.83 -0.75 4.58 4.90 1dvwA5 CYS 12 HB2 0.00 -0.02 0.24 -0.04 2.97 3.14 1dvwA5 CYS 12 HB3 0.00 0.15 -0.19 -0.04 2.97 2.89 1dvwA5 PRO 13 HA 0.00 0.18 0.38 -0.51 4.44 4.50 1dvwA5 PRO 13 HB2 0.00 0.19 -0.00 -0.04 2.28 2.43 1dvwA5 PRO 13 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1dvwA5 PRO 13 HG2 0.00 0.19 -0.07 -0.04 2.03 2.12 1dvwA5 PRO 13 HG3 0.00 -0.00 0.03 -0.04 2.03 2.02 1dvwA5 PRO 13 HD2 0.00 0.35 -0.32 -0.04 3.68 3.67 1dvwA5 PRO 13 HD3 0.00 -0.48 0.14 -0.04 3.65 3.26 1dvwA5 ILE 14 H 0.00 -0.01 -0.54 -0.55 8.25 7.16 1dvwA5 ILE 14 HA 0.00 0.20 0.58 -0.75 4.18 4.21 1dvwA5 ILE 14 HB 0.00 0.01 -0.04 -0.04 1.89 1.82 1dvwA5 ILE 14 HG12 0.00 0.01 -0.05 -0.04 1.49 1.42 1dvwA5 ILE 14 HG13 0.00 0.03 -0.18 -0.04 1.21 1.02 1dvwA5 ILE 14 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 1dvwA5 ILE 14 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1dvwA5 THR 15 H 0.00 -0.09 -0.30 -0.55 8.28 7.35 1dvwA5 THR 15 HA 0.00 0.18 0.67 -0.75 4.39 4.48 1dvwA5 THR 15 HB 0.00 -0.14 0.27 -0.04 4.32 4.41 1dvwA5 THR 15 HG23 0.00 -0.00 0.01 -0.04 1.22 1.18 1dvwA5 VAL 16 H 0.00 0.45 0.18 -0.55 8.24 8.33 1dvwA5 VAL 16 HA 0.00 0.13 0.62 -0.75 4.13 4.13 1dvwA5 VAL 16 HB 0.00 -0.08 0.20 -0.04 2.12 2.21 1dvwA5 VAL 16 HG13 0.00 -0.00 0.12 -0.04 0.97 1.05 1dvwA5 VAL 16 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1dvwA5 LYS 17 H 0.00 0.25 -1.27 -0.55 8.42 6.85 1dvwA5 LYS 17 HA 0.00 0.08 0.36 -0.75 4.32 4.00 1dvwA5 LYS 17 HB2 0.00 0.00 -0.00 -0.04 1.87 1.83 1dvwA5 LYS 17 HB3 0.00 -0.04 -0.09 -0.04 1.79 1.62 1dvwA5 LYS 17 HG2 0.00 -0.04 0.03 -0.04 1.46 1.40 1dvwA5 LYS 17 HG3 0.00 0.04 0.14 -0.04 1.46 1.61 1dvwA5 LYS 17 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1dvwA5 LYS 17 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1dvwA5 LYS 17 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1dvwA5 LYS 17 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1dvwA5 LYS 18 H 0.00 -0.04 -0.90 -0.55 8.42 6.93 1dvwA5 LYS 18 HA 0.00 0.13 0.26 -0.75 4.32 3.95 1dvwA5 LYS 18 HB2 0.00 -0.06 -0.44 -0.04 1.87 1.32 1dvwA5 LYS 18 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 1dvwA5 LYS 18 HG2 0.00 0.23 0.30 -0.04 1.46 1.96 1dvwA5 LYS 18 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 1dvwA5 LYS 18 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1dvwA5 LYS 18 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 1dvwA5 LYS 18 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1dvwA5 LYS 18 HE3 0.00 0.05 0.06 -0.04 2.99 3.06