============================================================================= 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 ============================================================================= 1dvwA4 THR 1 HA 0.00 -0.10 0.20 -0.75 4.39 3.74 1dvwA4 THR 1 HB 0.00 -0.08 0.01 -0.04 4.32 4.22 1dvwA4 THR 1 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1dvwA4 LEU 2 H 0.00 0.08 0.08 -0.55 8.37 7.98 1dvwA4 LEU 2 HA 0.00 0.04 0.35 -0.75 4.35 3.99 1dvwA4 LEU 2 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 1dvwA4 LEU 2 HB3 0.00 0.01 -0.00 -0.04 1.64 1.60 1dvwA4 LEU 2 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1dvwA4 LEU 2 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1dvwA4 LEU 2 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 1dvwA4 ALA 3 H 0.00 0.00 -0.30 -0.55 8.40 7.55 1dvwA4 ALA 3 HA 0.00 0.12 0.84 -0.75 4.34 4.55 1dvwA4 ALA 3 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1dvwA4 VAL 4 H 0.00 0.17 0.21 -0.55 8.24 8.07 1dvwA4 VAL 4 HA 0.00 0.22 0.86 -0.75 4.13 4.45 1dvwA4 VAL 4 HB 0.00 0.01 -0.00 -0.04 2.12 2.09 1dvwA4 VAL 4 HG13 0.00 0.01 -0.38 -0.04 0.97 0.56 1dvwA4 VAL 4 HG23 0.00 -0.05 -0.25 -0.04 0.95 0.61 1dvwA4 PRO 5 HA 0.00 0.07 0.39 -0.51 4.44 4.39 1dvwA4 PRO 5 HB2 0.00 0.01 0.22 -0.04 2.28 2.47 1dvwA4 PRO 5 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1dvwA4 PRO 5 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1dvwA4 PRO 5 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1dvwA4 PRO 5 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 1dvwA4 PRO 5 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 1dvwA4 GLY 6 H 0.00 0.82 0.30 -0.55 8.43 9.00 1dvwA4 GLY 6 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 1dvwA4 GLY 6 HA3 0.00 0.13 0.58 -0.51 4.01 4.21 1dvwA4 MET 7 H 0.00 0.26 0.03 -0.55 8.47 8.21 1dvwA4 MET 7 HA 0.00 0.09 0.73 -0.75 4.52 4.58 1dvwA4 MET 7 HB2 0.00 -0.04 -0.04 -0.04 2.15 2.03 1dvwA4 MET 7 HB3 0.00 0.05 -0.03 -0.04 2.03 2.01 1dvwA4 MET 7 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1dvwA4 MET 7 HG3 0.00 0.19 0.16 -0.04 2.56 2.87 1dvwA4 MET 7 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 1dvwA4 THR 8 H 0.00 0.15 -0.19 -0.55 8.28 7.69 1dvwA4 THR 8 HA 0.00 -0.16 0.27 -0.75 4.39 3.74 1dvwA4 THR 8 HB 0.00 0.25 0.09 -0.04 4.32 4.62 1dvwA4 THR 8 HG23 0.00 -0.00 -0.00 -0.04 1.22 1.17 1dvwA4 CYS 9 H 0.00 -0.22 -0.01 -0.55 8.50 7.72 1dvwA4 CYS 9 HA 0.00 0.19 0.44 -0.75 4.58 4.45 1dvwA4 CYS 9 HB2 0.00 0.06 0.09 -0.04 2.97 3.08 1dvwA4 CYS 9 HB3 0.00 0.33 -0.24 -0.04 2.97 3.02 1dvwA4 ALA 10 H 0.00 0.16 0.08 -0.55 8.40 8.10 1dvwA4 ALA 10 HA 0.00 0.03 0.32 -0.75 4.34 3.93 1dvwA4 ALA 10 HB3 0.00 0.06 -0.01 -0.04 1.41 1.41 1dvwA4 ALA 11 H 0.00 -0.40 -0.70 -0.55 8.40 6.75 1dvwA4 ALA 11 HA 0.00 0.23 0.75 -0.75 4.34 4.56 1dvwA4 ALA 11 HB3 0.00 0.12 -0.13 -0.04 1.41 1.35 1dvwA4 CYS 12 H 0.00 -0.09 -0.02 -0.55 8.50 7.84 1dvwA4 CYS 12 HA 0.00 0.27 0.80 -0.75 4.58 4.90 1dvwA4 CYS 12 HB2 0.00 0.10 0.16 -0.04 2.97 3.18 1dvwA4 CYS 12 HB3 0.00 0.13 -0.29 -0.04 2.97 2.77 1dvwA4 PRO 13 HA 0.00 0.16 0.43 -0.51 4.44 4.51 1dvwA4 PRO 13 HB2 0.00 0.19 0.02 -0.04 2.28 2.45 1dvwA4 PRO 13 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1dvwA4 PRO 13 HG2 0.00 0.21 -0.07 -0.04 2.03 2.13 1dvwA4 PRO 13 HG3 0.00 -0.03 0.06 -0.04 2.03 2.03 1dvwA4 PRO 13 HD2 0.00 0.38 -0.35 -0.04 3.68 3.68 1dvwA4 PRO 13 HD3 0.00 -0.53 0.12 -0.04 3.65 3.20 1dvwA4 ILE 14 H 0.00 0.02 -0.55 -0.55 8.25 7.16 1dvwA4 ILE 14 HA 0.00 0.17 0.56 -0.75 4.18 4.16 1dvwA4 ILE 14 HB 0.00 -0.01 -0.04 -0.04 1.89 1.81 1dvwA4 ILE 14 HG12 0.00 0.04 -0.15 -0.04 1.49 1.34 1dvwA4 ILE 14 HG13 0.00 0.02 0.08 -0.04 1.21 1.27 1dvwA4 ILE 14 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 1dvwA4 ILE 14 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1dvwA4 THR 15 H 0.00 -0.02 -0.36 -0.55 8.28 7.35 1dvwA4 THR 15 HA 0.00 0.13 0.53 -0.75 4.39 4.30 1dvwA4 THR 15 HB 0.00 -0.08 0.31 -0.04 4.32 4.51 1dvwA4 THR 15 HG23 0.00 -0.02 0.08 -0.04 1.22 1.24 1dvwA4 VAL 16 H 0.00 0.31 0.11 -0.55 8.24 8.11 1dvwA4 VAL 16 HA 0.00 0.15 0.62 -0.75 4.13 4.15 1dvwA4 VAL 16 HB 0.00 -0.09 0.15 -0.04 2.12 2.15 1dvwA4 VAL 16 HG13 0.00 0.01 0.12 -0.04 0.97 1.05 1dvwA4 VAL 16 HG23 0.00 0.03 0.07 -0.04 0.95 1.00 1dvwA4 LYS 17 H 0.00 0.23 -1.36 -0.55 8.42 6.73 1dvwA4 LYS 17 HA 0.00 0.08 0.39 -0.75 4.32 4.03 1dvwA4 LYS 17 HB2 0.00 -0.10 0.18 -0.04 1.87 1.91 1dvwA4 LYS 17 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.67 1dvwA4 LYS 17 HG2 0.00 -0.06 0.17 -0.04 1.46 1.53 1dvwA4 LYS 17 HG3 0.00 -0.08 0.05 -0.04 1.46 1.40 1dvwA4 LYS 17 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1dvwA4 LYS 17 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.48 1dvwA4 LYS 17 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1dvwA4 LYS 17 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1dvwA4 LYS 18 H 0.00 0.02 -0.90 -0.55 8.42 6.99 1dvwA4 LYS 18 HA 0.00 0.03 0.12 -0.75 4.32 3.72 1dvwA4 LYS 18 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 1dvwA4 LYS 18 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1dvwA4 LYS 18 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 1dvwA4 LYS 18 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 1dvwA4 LYS 18 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1dvwA4 LYS 18 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1dvwA4 LYS 18 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1dvwA4 LYS 18 HE3 0.00 0.00 0.00 -0.04 2.99 2.95