============================================================================= 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 ============================================================================= 1dvwA1 THR 1 HA 0.00 -0.13 0.19 -0.75 4.39 3.69 1dvwA1 THR 1 HB 0.00 -0.03 0.05 -0.04 4.32 4.29 1dvwA1 THR 1 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 1dvwA1 LEU 2 H 0.00 0.02 0.06 -0.55 8.37 7.90 1dvwA1 LEU 2 HA 0.00 -0.06 0.31 -0.75 4.35 3.85 1dvwA1 LEU 2 HB2 0.00 0.33 -0.12 -0.04 1.64 1.81 1dvwA1 LEU 2 HB3 0.00 -0.16 0.20 -0.04 1.64 1.64 1dvwA1 LEU 2 HG 0.00 -0.06 -0.24 -0.04 1.64 1.30 1dvwA1 LEU 2 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1dvwA1 LEU 2 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1dvwA1 ALA 3 H 0.00 -0.00 0.18 -0.55 8.40 8.03 1dvwA1 ALA 3 HA 0.00 -0.09 0.39 -0.75 4.34 3.89 1dvwA1 ALA 3 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1dvwA1 VAL 4 H 0.00 0.02 0.21 -0.55 8.24 7.91 1dvwA1 VAL 4 HA 0.00 0.26 0.75 -0.75 4.13 4.39 1dvwA1 VAL 4 HB 0.00 0.04 -0.01 -0.04 2.12 2.11 1dvwA1 VAL 4 HG13 0.00 0.14 -0.30 -0.04 0.97 0.77 1dvwA1 VAL 4 HG23 0.00 -0.10 -0.10 -0.04 0.95 0.71 1dvwA1 PRO 5 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1dvwA1 PRO 5 HB2 0.00 0.04 0.18 -0.04 2.28 2.46 1dvwA1 PRO 5 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1dvwA1 PRO 5 HG2 0.00 0.04 0.14 -0.04 2.03 2.17 1dvwA1 PRO 5 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1dvwA1 PRO 5 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 1dvwA1 PRO 5 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 1dvwA1 GLY 6 H 0.00 0.32 0.19 -0.55 8.43 8.39 1dvwA1 GLY 6 HA2 0.00 0.00 0.34 -0.51 4.01 3.84 1dvwA1 GLY 6 HA3 0.00 0.13 0.53 -0.51 4.01 4.17 1dvwA1 MET 7 H 0.00 0.10 -0.11 -0.55 8.47 7.92 1dvwA1 MET 7 HA 0.00 -0.04 0.26 -0.75 4.52 3.98 1dvwA1 MET 7 HB2 0.00 0.30 -0.44 -0.04 2.15 1.97 1dvwA1 MET 7 HB3 0.00 -0.22 0.16 -0.04 2.03 1.93 1dvwA1 MET 7 HG2 0.00 -0.07 0.09 -0.04 2.63 2.61 1dvwA1 MET 7 HG3 0.00 0.01 0.12 -0.04 2.56 2.65 1dvwA1 MET 7 HE3 0.00 -0.03 0.02 -0.04 2.10 2.06 1dvwA1 THR 8 H 0.00 0.04 -0.17 -0.55 8.28 7.60 1dvwA1 THR 8 HA 0.00 -0.18 0.30 -0.75 4.39 3.75 1dvwA1 THR 8 HB 0.00 0.41 -0.34 -0.04 4.32 4.34 1dvwA1 THR 8 HG23 0.00 -0.02 0.08 -0.04 1.22 1.25 1dvwA1 CYS 9 H 0.00 -0.31 -0.07 -0.55 8.50 7.57 1dvwA1 CYS 9 HA 0.00 0.28 0.67 -0.75 4.58 4.78 1dvwA1 CYS 9 HB2 0.00 0.07 0.06 -0.04 2.97 3.06 1dvwA1 CYS 9 HB3 0.00 0.24 -0.35 -0.04 2.97 2.82 1dvwA1 ALA 10 H 0.00 0.19 -0.02 -0.55 8.40 8.03 1dvwA1 ALA 10 HA 0.00 0.03 0.31 -0.75 4.34 3.92 1dvwA1 ALA 10 HB3 0.00 0.07 -0.04 -0.04 1.41 1.40 1dvwA1 ALA 11 H 0.00 -0.37 -0.68 -0.55 8.40 6.81 1dvwA1 ALA 11 HA 0.00 0.24 0.76 -0.75 4.34 4.58 1dvwA1 ALA 11 HB3 0.00 0.12 -0.07 -0.04 1.41 1.41 1dvwA1 CYS 12 H 0.00 -0.12 0.07 -0.55 8.50 7.90 1dvwA1 CYS 12 HA 0.00 0.28 0.84 -0.75 4.58 4.94 1dvwA1 CYS 12 HB2 0.00 0.03 0.22 -0.04 2.97 3.18 1dvwA1 CYS 12 HB3 0.00 0.16 -0.18 -0.04 2.97 2.90 1dvwA1 PRO 13 HA 0.00 0.17 0.44 -0.51 4.44 4.53 1dvwA1 PRO 13 HB2 0.00 0.20 0.01 -0.04 2.28 2.45 1dvwA1 PRO 13 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 1dvwA1 PRO 13 HG2 0.00 0.19 -0.07 -0.04 2.03 2.12 1dvwA1 PRO 13 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1dvwA1 PRO 13 HD2 0.00 0.36 -0.33 -0.04 3.68 3.67 1dvwA1 PRO 13 HD3 0.00 -0.45 0.15 -0.04 3.65 3.31 1dvwA1 ILE 14 H 0.00 -0.00 -0.59 -0.55 8.25 7.11 1dvwA1 ILE 14 HA 0.00 0.20 0.55 -0.75 4.18 4.18 1dvwA1 ILE 14 HB 0.00 0.02 -0.03 -0.04 1.89 1.84 1dvwA1 ILE 14 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1dvwA1 ILE 14 HG13 0.00 0.04 0.06 -0.04 1.21 1.26 1dvwA1 ILE 14 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.81 1dvwA1 ILE 14 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1dvwA1 THR 15 H 0.00 0.04 -0.34 -0.55 8.28 7.43 1dvwA1 THR 15 HA 0.00 0.14 0.53 -0.75 4.39 4.31 1dvwA1 THR 15 HB 0.00 0.05 0.34 -0.04 4.32 4.68 1dvwA1 THR 15 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1dvwA1 VAL 16 H 0.00 0.30 0.08 -0.55 8.24 8.07 1dvwA1 VAL 16 HA 0.00 0.15 0.60 -0.75 4.13 4.13 1dvwA1 VAL 16 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1dvwA1 VAL 16 HG13 0.00 0.05 -0.01 -0.04 0.97 0.97 1dvwA1 VAL 16 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 1dvwA1 LYS 17 H 0.00 0.20 -1.36 -0.55 8.42 6.71 1dvwA1 LYS 17 HA 0.00 0.09 0.40 -0.75 4.32 4.06 1dvwA1 LYS 17 HB2 0.00 -0.08 0.14 -0.04 1.87 1.88 1dvwA1 LYS 17 HB3 0.00 -0.16 0.21 -0.04 1.79 1.80 1dvwA1 LYS 17 HG2 0.00 0.12 -0.01 -0.04 1.46 1.53 1dvwA1 LYS 17 HG3 0.00 -0.10 -0.21 -0.04 1.46 1.10 1dvwA1 LYS 17 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.46 1dvwA1 LYS 17 HD3 0.00 0.02 -0.27 -0.04 1.68 1.39 1dvwA1 LYS 17 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1dvwA1 LYS 17 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1dvwA1 LYS 18 H 0.00 -0.01 -0.92 -0.55 8.42 6.94 1dvwA1 LYS 18 HA 0.00 0.02 0.09 -0.75 4.32 3.67 1dvwA1 LYS 18 HB2 0.00 -0.01 -0.00 -0.04 1.87 1.82 1dvwA1 LYS 18 HB3 0.00 0.06 -0.03 -0.04 1.79 1.78 1dvwA1 LYS 18 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1dvwA1 LYS 18 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1dvwA1 LYS 18 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 1dvwA1 LYS 18 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1dvwA1 LYS 18 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1dvwA1 LYS 18 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95