============================================================================= 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 ============================================================================= 1tckA4 ARG 1 HA 0.00 -0.01 0.15 -0.75 4.34 3.72 1tckA4 ARG 1 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 1tckA4 ARG 1 HB3 0.00 -0.01 0.03 -0.04 1.80 1.79 1tckA4 ARG 1 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1tckA4 ARG 1 HG3 0.00 -0.03 -0.13 -0.04 1.67 1.47 1tckA4 ARG 1 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1tckA4 ARG 1 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1tckA4 ASP 2 H 0.00 0.24 0.13 -0.55 8.40 8.23 1tckA4 ASP 2 HA 0.00 0.05 0.51 -0.75 4.63 4.44 1tckA4 ASP 2 HB2 0.00 0.06 -0.24 -0.04 2.71 2.48 1tckA4 ASP 2 HB3 0.00 -0.18 -0.02 -0.04 2.70 2.46 1tckA4 CYS 3 H 0.00 0.07 0.18 -0.55 8.50 8.20 1tckA4 CYS 3 HA 0.00 0.20 0.87 -0.75 4.58 4.89 1tckA4 CYS 3 HB2 0.00 -0.10 0.08 -0.04 2.97 2.91 1tckA4 CYS 3 HB3 0.00 0.26 0.13 -0.04 2.97 3.32 1tckA4 CYS 4 H 0.00 -0.07 0.10 -0.55 8.50 7.98 1tckA4 CYS 4 HA 0.00 0.27 0.76 -0.75 4.58 4.85 1tckA4 CYS 4 HB2 0.00 -0.01 -0.00 -0.04 2.97 2.91 1tckA4 CYS 4 HB3 0.00 0.05 0.02 -0.04 2.97 3.00 1tckA4 THR 5 H 0.00 -0.14 -0.02 -0.55 8.28 7.57 1tckA4 THR 5 HA 0.00 0.18 0.35 -0.75 4.39 4.17 1tckA4 THR 5 HB 0.00 0.06 0.05 -0.04 4.32 4.39 1tckA4 THR 5 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1tckA4 LYS 8 H 0.00 0.05 0.02 -0.55 8.42 7.94 1tckA4 LYS 8 HA 0.00 -0.11 -1.48 -0.75 4.32 1.97 1tckA4 LYS 8 HB2 0.00 -0.11 -0.07 -0.04 1.87 1.64 1tckA4 LYS 8 HB3 0.00 0.10 -0.07 -0.04 1.79 1.78 1tckA4 LYS 8 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 1tckA4 LYS 8 HG3 0.00 -0.09 0.13 -0.04 1.46 1.46 1tckA4 LYS 8 HD2 0.00 -0.07 0.04 -0.04 1.69 1.61 1tckA4 LYS 8 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1tckA4 LYS 8 HE2 0.00 0.17 0.13 -0.04 2.99 3.24 1tckA4 LYS 8 HE3 0.00 -0.09 0.08 -0.04 2.99 2.94 1tckA4 LYS 9 H 0.00 0.25 0.32 -0.55 8.42 8.43 1tckA4 LYS 9 HA 0.00 0.05 0.77 -0.75 4.32 4.38 1tckA4 LYS 9 HB2 0.00 -0.08 0.11 -0.04 1.87 1.85 1tckA4 LYS 9 HB3 0.00 0.12 -0.23 -0.04 1.79 1.64 1tckA4 LYS 9 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1tckA4 LYS 9 HG3 0.00 -0.20 -0.18 -0.04 1.46 1.04 1tckA4 LYS 9 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1tckA4 LYS 9 HD3 0.00 0.07 -0.04 -0.04 1.68 1.66 1tckA4 LYS 9 HE2 0.00 -0.01 -0.17 -0.04 2.99 2.77 1tckA4 LYS 9 HE3 0.00 -0.09 -0.10 -0.04 2.99 2.76 1tckA4 CYS 10 H 0.00 0.19 0.12 -0.55 8.50 8.26 1tckA4 CYS 10 HA 0.00 0.27 0.77 -0.75 4.58 4.87 1tckA4 CYS 10 HB2 0.00 -0.01 0.05 -0.04 2.97 2.97 1tckA4 CYS 10 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 1tckA4 LYS 11 H 0.00 0.06 -0.06 -0.55 8.42 7.86 1tckA4 LYS 11 HA 0.00 0.19 0.59 -0.75 4.32 4.34 1tckA4 LYS 11 HB2 0.00 0.01 0.02 -0.04 1.87 1.85 1tckA4 LYS 11 HB3 0.00 0.04 0.07 -0.04 1.79 1.85 1tckA4 LYS 11 HG2 0.00 -0.02 0.08 -0.04 1.46 1.48 1tckA4 LYS 11 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 1tckA4 LYS 11 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.55 1tckA4 LYS 11 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1tckA4 LYS 11 HE2 0.00 0.03 0.03 -0.04 2.99 3.00 1tckA4 LYS 11 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1tckA4 ASP 12 H 0.00 0.02 -0.36 -0.55 8.40 7.51 1tckA4 ASP 12 HA 0.00 0.14 0.57 -0.75 4.63 4.58 1tckA4 ASP 12 HB2 0.00 0.07 -0.07 -0.04 2.71 2.67 1tckA4 ASP 12 HB3 0.00 -0.10 -0.17 -0.04 2.70 2.39 1tckA4 ALA 13 H 0.00 0.16 0.12 -0.55 8.40 8.14 1tckA4 ALA 13 HA 0.00 0.17 0.40 -0.75 4.34 4.15 1tckA4 ALA 13 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1tckA4 GLN 14 H 0.00 0.12 -0.02 -0.55 8.47 8.02 1tckA4 GLN 14 HA 0.00 0.09 0.33 -0.75 4.36 4.02 1tckA4 GLN 14 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 1tckA4 GLN 14 HB3 0.00 0.05 -0.02 -0.04 2.02 2.02 1tckA4 GLN 14 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 1tckA4 GLN 14 HG3 0.00 0.03 0.10 -0.04 2.39 2.48 1tckA4 GLN 14 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 1tckA4 GLN 14 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1tckA4 CYS 15 H 0.00 0.13 -1.63 -0.55 8.50 6.44 1tckA4 CYS 15 HA 0.00 0.12 0.81 -0.75 4.58 4.75 1tckA4 CYS 15 HB2 0.00 -0.10 -0.14 -0.04 2.97 2.69 1tckA4 CYS 15 HB3 0.00 0.17 0.23 -0.04 2.97 3.33 1tckA4 LYS 16 H 0.00 0.61 0.04 -0.55 8.42 8.51 1tckA4 LYS 16 HA 0.00 0.18 0.54 -0.75 4.32 4.29 1tckA4 LYS 16 HB2 0.00 0.12 0.22 -0.04 1.87 2.17 1tckA4 LYS 16 HB3 0.00 -0.07 0.13 -0.04 1.79 1.80 1tckA4 LYS 16 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1tckA4 LYS 16 HG3 0.00 0.27 -0.03 -0.04 1.46 1.65 1tckA4 LYS 16 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.58 1tckA4 LYS 16 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1tckA4 LYS 16 HE2 0.00 0.02 -0.34 -0.04 2.99 2.63 1tckA4 LYS 16 HE3 0.00 -0.08 -0.07 -0.04 2.99 2.81 1tckA4 GLN 18 H 0.00 0.15 0.04 -0.55 8.47 8.12 1tckA4 GLN 18 HA 0.00 -0.09 0.33 -0.75 4.36 3.84 1tckA4 GLN 18 HB2 0.00 0.30 -0.33 -0.04 2.15 2.07 1tckA4 GLN 18 HB3 0.00 -0.20 -0.22 -0.04 2.02 1.57 1tckA4 GLN 18 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.34 1tckA4 GLN 18 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 1tckA4 GLN 18 HE21 0.00 -0.04 0.05 -0.04 6.97 6.93 1tckA4 GLN 18 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1tckA4 ARG 19 H 0.00 0.19 0.12 -0.55 8.46 8.23 1tckA4 ARG 19 HA 0.00 0.06 0.40 -0.75 4.34 4.05 1tckA4 ARG 19 HB2 0.00 0.00 0.02 -0.04 1.90 1.89 1tckA4 ARG 19 HB3 0.00 0.07 0.08 -0.04 1.80 1.91 1tckA4 ARG 19 HG2 0.00 0.03 0.08 -0.04 1.67 1.75 1tckA4 ARG 19 HG3 0.00 -0.06 0.14 -0.04 1.67 1.71 1tckA4 ARG 19 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1tckA4 ARG 19 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 1tckA4 CYS 20 H 0.00 -0.05 -0.73 -0.55 8.50 7.18 1tckA4 CYS 20 HA 0.00 0.17 0.53 -0.75 4.58 4.52 1tckA4 CYS 20 HB2 0.00 0.08 0.11 -0.04 2.97 3.11 1tckA4 CYS 20 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.85 1tckA4 CYS 21 H 0.00 0.34 -0.65 -0.55 8.50 7.64 1tckA4 CYS 21 HA 0.00 0.12 0.77 -0.75 4.58 4.72 1tckA4 CYS 21 HB2 0.00 0.05 0.01 -0.04 2.97 2.99 1tckA4 CYS 21 HB3 0.00 -0.03 0.05 -0.04 2.97 2.95 1tckA4 ALA 22 H 0.00 0.41 0.21 -0.55 8.40 8.48 1tckA4 ALA 22 HA 0.00 0.18 0.56 -0.75 4.34 4.32 1tckA4 ALA 22 HB3 0.00 0.00 0.07 -0.04 1.41 1.44