============================================================================= 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 ============================================================================= 2kx5B1 ARG 1 HA 0.00 0.02 0.04 -0.75 4.34 3.65 2kx5B1 ARG 1 HB2 0.00 0.12 0.04 -0.04 1.90 2.02 2kx5B1 ARG 1 HB3 0.00 0.06 -0.00 -0.04 1.80 1.81 2kx5B1 ARG 1 HG2 0.00 -0.21 0.11 -0.04 1.67 1.52 2kx5B1 ARG 1 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 2kx5B1 ARG 1 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2kx5B1 ARG 1 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2kx5B1 VAL 2 H 0.00 0.13 0.06 -0.55 8.24 7.88 2kx5B1 VAL 2 HA 0.00 0.16 0.73 -0.75 4.13 4.26 2kx5B1 VAL 2 HB 0.00 -0.05 -0.29 -0.04 2.12 1.74 2kx5B1 VAL 2 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 2kx5B1 VAL 2 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2kx5B1 ARG 3 H 0.00 0.80 0.21 -0.55 8.46 8.92 2kx5B1 ARG 3 HA 0.00 0.12 0.76 -0.75 4.34 4.46 2kx5B1 ARG 3 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 2kx5B1 ARG 3 HB3 0.00 0.04 0.23 -0.04 1.80 2.02 2kx5B1 ARG 3 HG2 0.00 -0.04 -0.26 -0.04 1.67 1.34 2kx5B1 ARG 3 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 2kx5B1 ARG 3 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2kx5B1 ARG 3 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2kx5B1 CYS 4 H 0.00 0.18 0.17 -0.55 8.50 8.30 2kx5B1 CYS 4 HA 0.00 0.31 0.78 -0.75 4.58 4.91 2kx5B1 CYS 4 HB2 0.00 0.00 0.04 -0.04 2.97 2.97 2kx5B1 CYS 4 HB3 0.00 -0.04 -0.20 -0.04 2.97 2.70 2kx5B1 ARG 5 H 0.00 0.64 0.18 -0.55 8.46 8.73 2kx5B1 ARG 5 HA 0.00 0.08 0.76 -0.75 4.34 4.43 2kx5B1 ARG 5 HB2 0.00 0.05 -0.21 -0.04 1.90 1.69 2kx5B1 ARG 5 HB3 0.00 -0.03 0.01 -0.04 1.80 1.73 2kx5B1 ARG 5 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 2kx5B1 ARG 5 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 2kx5B1 ARG 5 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 2kx5B1 ARG 5 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2kx5B1 GLN 6 H 0.00 0.16 0.09 -0.55 8.47 8.17 2kx5B1 GLN 6 HA 0.00 0.02 0.32 -0.75 4.36 3.94 2kx5B1 GLN 6 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 2kx5B1 GLN 6 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 2kx5B1 GLN 6 HG2 0.00 0.02 -0.16 -0.04 2.40 2.21 2kx5B1 GLN 6 HG3 0.00 0.01 -0.09 -0.04 2.39 2.27 2kx5B1 GLN 6 HE21 0.00 -0.31 -0.42 -0.04 6.97 6.20 2kx5B1 GLN 6 HE22 0.00 0.05 -0.78 -0.04 7.69 6.92 2kx5B1 ARG 7 H 0.00 0.72 0.19 -0.55 8.46 8.82 2kx5B1 ARG 7 HA 0.00 0.02 0.78 -0.75 4.34 4.38 2kx5B1 ARG 7 HB2 0.00 0.02 -0.18 -0.04 1.90 1.70 2kx5B1 ARG 7 HB3 0.00 0.04 0.17 -0.04 1.80 1.97 2kx5B1 ARG 7 HG2 0.00 -0.01 -0.17 -0.04 1.67 1.45 2kx5B1 ARG 7 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2kx5B1 ARG 7 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2kx5B1 ARG 7 HD3 0.00 0.01 -0.02 -0.04 3.22 3.16 2kx5B1 LYS 8 H 0.00 0.14 0.09 -0.55 8.42 8.10 2kx5B1 LYS 8 HA 0.00 0.03 0.37 -0.75 4.32 3.97 2kx5B1 LYS 8 HB2 0.00 0.21 -0.20 -0.04 1.87 1.84 2kx5B1 LYS 8 HB3 0.00 0.01 0.25 -0.04 1.79 2.00 2kx5B1 LYS 8 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 2kx5B1 LYS 8 HG3 0.00 -0.04 0.04 -0.04 1.46 1.41 2kx5B1 LYS 8 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 2kx5B1 LYS 8 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 2kx5B1 LYS 8 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2kx5B1 LYS 8 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2kx5B1 GLY 9 H 0.00 0.08 -0.07 -0.55 8.43 7.89 2kx5B1 GLY 9 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2kx5B1 GLY 9 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 2kx5B1 ARG 10 H 0.00 0.46 -1.58 -0.55 8.46 6.78 2kx5B1 ARG 10 HA 0.00 0.11 0.90 -0.75 4.34 4.60 2kx5B1 ARG 10 HB2 0.00 0.02 0.04 -0.04 1.90 1.91 2kx5B1 ARG 10 HB3 0.00 0.06 0.03 -0.04 1.80 1.85 2kx5B1 ARG 10 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 2kx5B1 ARG 10 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2kx5B1 ARG 10 HD2 0.00 -0.02 0.01 -0.04 3.22 3.16 2kx5B1 ARG 10 HD3 0.00 -0.02 0.05 -0.04 3.22 3.20 2kx5B1 ARG 11 H 0.00 0.16 0.10 -0.55 8.46 8.16 2kx5B1 ARG 11 HA 0.00 0.17 0.79 -0.75 4.34 4.54 2kx5B1 ARG 11 HB2 0.00 -0.03 -0.28 -0.04 1.90 1.55 2kx5B1 ARG 11 HB3 0.00 -0.03 -0.12 -0.04 1.80 1.61 2kx5B1 ARG 11 HG2 0.00 -0.03 0.17 -0.04 1.67 1.76 2kx5B1 ARG 11 HG3 0.00 -0.00 -0.07 -0.04 1.67 1.56 2kx5B1 ARG 11 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2kx5B1 ARG 11 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2kx5B1 ILE 12 H 0.00 0.70 0.39 -0.55 8.25 8.79 2kx5B1 ILE 12 HA 0.00 0.09 0.73 -0.75 4.18 4.25 2kx5B1 ILE 12 HB 0.00 0.04 0.01 -0.04 1.89 1.90 2kx5B1 ILE 12 HG12 0.00 0.10 0.13 -0.04 1.49 1.68 2kx5B1 ILE 12 HG13 0.00 -0.08 0.14 -0.04 1.21 1.23 2kx5B1 ILE 12 HG23 0.00 0.02 -0.01 -0.04 0.93 0.90 2kx5B1 ILE 12 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2kx5B1 CYS 13 H 0.00 0.15 0.18 -0.55 8.50 8.29 2kx5B1 CYS 13 HA 0.00 0.43 0.88 -0.75 4.58 5.14 2kx5B1 CYS 13 HB2 0.00 0.01 -0.04 -0.04 2.97 2.89 2kx5B1 CYS 13 HB3 0.00 -0.04 -0.24 -0.04 2.97 2.64 2kx5B1 ILE 14 H 0.00 0.57 0.19 -0.55 8.25 8.46 2kx5B1 ILE 14 HA 0.00 0.13 0.96 -0.75 4.18 4.51 2kx5B1 ILE 14 HB 0.00 0.01 0.16 -0.04 1.89 2.02 2kx5B1 ILE 14 HG12 0.00 0.00 -0.05 -0.04 1.49 1.40 2kx5B1 ILE 14 HG13 0.00 -0.01 -0.45 -0.04 1.21 0.71 2kx5B1 ILE 14 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 2kx5B1 ILE 14 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.77 2kx5B1 ARG 15 H 0.00 0.15 0.10 -0.55 8.46 8.15 2kx5B1 ARG 15 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 2kx5B1 ARG 15 HB2 0.00 0.04 -0.00 -0.04 1.90 1.90 2kx5B1 ARG 15 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 2kx5B1 ARG 15 HG2 0.00 0.00 0.07 -0.04 1.67 1.71 2kx5B1 ARG 15 HG3 0.00 -0.06 0.16 -0.04 1.67 1.72 2kx5B1 ARG 15 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2kx5B1 ARG 15 HD3 0.00 0.04 -0.19 -0.04 3.22 3.03 2kx5B1 ILE 16 H 0.00 0.57 0.34 -0.55 8.25 8.61 2kx5B1 ILE 16 HA 0.00 0.09 0.70 -0.75 4.18 4.22 2kx5B1 ILE 16 HB 0.00 0.08 0.12 -0.04 1.89 2.05 2kx5B1 ILE 16 HG12 0.00 0.14 -0.70 -0.04 1.49 0.89 2kx5B1 ILE 16 HG13 0.00 -0.10 -0.03 -0.04 1.21 1.04 2kx5B1 ILE 16 HG23 0.00 -0.03 0.05 -0.04 0.93 0.91 2kx5B1 ILE 16 HD13 0.00 -0.03 0.03 -0.04 0.88 0.83 2kx5B1 PRO 18 HA 0.00 -0.19 0.17 -0.51 4.44 3.90 2kx5B1 PRO 18 HB2 0.00 0.06 0.24 -0.04 2.28 2.53 2kx5B1 PRO 18 HB3 0.00 -0.14 0.10 -0.04 2.02 1.94 2kx5B1 PRO 18 HG2 0.00 -0.06 -0.13 -0.04 2.03 1.81 2kx5B1 PRO 18 HG3 0.00 -0.10 -0.01 -0.04 2.03 1.87 2kx5B1 PRO 18 HD2 0.00 -0.01 -1.33 -0.04 3.68 2.30 2kx5B1 PRO 18 HD3 0.00 -0.14 -0.11 -0.04 3.65 3.36