============================================================================= 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 ============================================================================= 1tckA9 ARG 1 HA 0.00 -0.02 0.24 -0.75 4.34 3.80 1tckA9 ARG 1 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 1tckA9 ARG 1 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.70 1tckA9 ARG 1 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1tckA9 ARG 1 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1tckA9 ARG 1 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 1tckA9 ARG 1 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1tckA9 ASP 2 H 0.00 0.34 0.18 -0.55 8.40 8.37 1tckA9 ASP 2 HA 0.00 0.11 0.40 -0.75 4.63 4.39 1tckA9 ASP 2 HB2 0.00 0.13 -0.45 -0.04 2.71 2.35 1tckA9 ASP 2 HB3 0.00 -0.35 0.06 -0.04 2.70 2.37 1tckA9 CYS 3 H 0.00 0.21 0.15 -0.55 8.50 8.31 1tckA9 CYS 3 HA 0.00 0.09 0.28 -0.75 4.58 4.19 1tckA9 CYS 3 HB2 0.00 -0.04 -0.04 -0.04 2.97 2.85 1tckA9 CYS 3 HB3 0.00 0.22 0.02 -0.04 2.97 3.17 1tckA9 CYS 4 H 0.00 -0.09 -0.27 -0.55 8.50 7.59 1tckA9 CYS 4 HA 0.00 0.31 0.81 -0.75 4.58 4.95 1tckA9 CYS 4 HB2 0.00 -0.01 -0.12 -0.04 2.97 2.81 1tckA9 CYS 4 HB3 0.00 0.06 0.04 -0.04 2.97 3.04 1tckA9 THR 5 H 0.00 -0.16 -0.20 -0.55 8.28 7.37 1tckA9 THR 5 HA 0.00 0.18 0.37 -0.75 4.39 4.19 1tckA9 THR 5 HB 0.00 0.09 0.01 -0.04 4.32 4.38 1tckA9 THR 5 HG23 0.00 0.02 0.00 -0.04 1.22 1.20 1tckA9 LYS 8 H 0.00 0.06 0.03 -0.55 8.42 7.96 1tckA9 LYS 8 HA 0.00 0.04 -1.87 -0.75 4.32 1.74 1tckA9 LYS 8 HB2 0.00 -0.11 -0.09 -0.04 1.87 1.63 1tckA9 LYS 8 HB3 0.00 0.17 -0.22 -0.04 1.79 1.70 1tckA9 LYS 8 HG2 0.00 0.00 -0.05 -0.04 1.46 1.38 1tckA9 LYS 8 HG3 0.00 -0.08 0.10 -0.04 1.46 1.44 1tckA9 LYS 8 HD2 0.00 0.08 0.09 -0.04 1.69 1.82 1tckA9 LYS 8 HD3 0.00 -0.08 0.06 -0.04 1.68 1.62 1tckA9 LYS 8 HE2 0.00 -0.08 0.03 -0.04 2.99 2.90 1tckA9 LYS 8 HE3 0.00 0.12 0.06 -0.04 2.99 3.12 1tckA9 LYS 9 H 0.00 0.30 0.07 -0.55 8.42 8.23 1tckA9 LYS 9 HA 0.00 0.18 0.90 -0.75 4.32 4.64 1tckA9 LYS 9 HB2 0.00 0.06 -0.04 -0.04 1.87 1.85 1tckA9 LYS 9 HB3 0.00 -0.06 -0.17 -0.04 1.79 1.52 1tckA9 LYS 9 HG2 0.00 -0.06 0.05 -0.04 1.46 1.40 1tckA9 LYS 9 HG3 0.00 -0.14 0.05 -0.04 1.46 1.33 1tckA9 LYS 9 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1tckA9 LYS 9 HD3 0.00 0.08 -0.01 -0.04 1.68 1.71 1tckA9 LYS 9 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1tckA9 LYS 9 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 1tckA9 CYS 10 H 0.00 0.28 -0.30 -0.55 8.50 7.93 1tckA9 CYS 10 HA 0.00 0.20 0.56 -0.75 4.58 4.58 1tckA9 CYS 10 HB2 0.00 -0.03 0.09 -0.04 2.97 2.98 1tckA9 CYS 10 HB3 0.00 -0.03 0.22 -0.04 2.97 3.11 1tckA9 LYS 11 H 0.00 0.02 -0.79 -0.55 8.42 7.09 1tckA9 LYS 11 HA 0.00 0.22 0.78 -0.75 4.32 4.56 1tckA9 LYS 11 HB2 0.00 -0.06 0.02 -0.04 1.87 1.80 1tckA9 LYS 11 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.64 1tckA9 LYS 11 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1tckA9 LYS 11 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 1tckA9 LYS 11 HD2 0.00 0.03 -0.10 -0.04 1.69 1.57 1tckA9 LYS 11 HD3 0.00 0.11 -0.59 -0.04 1.68 1.15 1tckA9 LYS 11 HE2 0.00 0.11 -0.04 -0.04 2.99 3.02 1tckA9 LYS 11 HE3 0.00 -0.23 -0.14 -0.04 2.99 2.59 1tckA9 ASP 12 H 0.00 0.02 -0.03 -0.55 8.40 7.84 1tckA9 ASP 12 HA 0.00 0.10 0.34 -0.75 4.63 4.32 1tckA9 ASP 12 HB2 0.00 0.07 -0.05 -0.04 2.71 2.69 1tckA9 ASP 12 HB3 0.00 -0.13 0.08 -0.04 2.70 2.61 1tckA9 ALA 13 H 0.00 0.12 0.14 -0.55 8.40 8.11 1tckA9 ALA 13 HA 0.00 0.21 0.54 -0.75 4.34 4.34 1tckA9 ALA 13 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 1tckA9 GLN 14 H 0.00 0.10 0.03 -0.55 8.47 8.05 1tckA9 GLN 14 HA 0.00 0.10 0.33 -0.75 4.36 4.03 1tckA9 GLN 14 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 1tckA9 GLN 14 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1tckA9 GLN 14 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 1tckA9 GLN 14 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 1tckA9 GLN 14 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1tckA9 GLN 14 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1tckA9 CYS 15 H 0.00 0.12 -1.68 -0.55 8.50 6.39 1tckA9 CYS 15 HA 0.00 0.11 0.70 -0.75 4.58 4.63 1tckA9 CYS 15 HB2 0.00 -0.11 -0.21 -0.04 2.97 2.62 1tckA9 CYS 15 HB3 0.00 0.10 0.12 -0.04 2.97 3.15 1tckA9 LYS 16 H 0.00 0.55 0.05 -0.55 8.42 8.47 1tckA9 LYS 16 HA 0.00 0.21 0.49 -0.75 4.32 4.26 1tckA9 LYS 16 HB2 0.00 0.09 0.24 -0.04 1.87 2.16 1tckA9 LYS 16 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 1tckA9 LYS 16 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1tckA9 LYS 16 HG3 0.00 0.19 -0.11 -0.04 1.46 1.50 1tckA9 LYS 16 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 1tckA9 LYS 16 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1tckA9 LYS 16 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 1tckA9 LYS 16 HE3 0.00 0.18 -0.11 -0.04 2.99 3.01 1tckA9 GLN 18 H 0.00 0.12 -0.01 -0.55 8.47 8.03 1tckA9 GLN 18 HA 0.00 -0.10 0.30 -0.75 4.36 3.81 1tckA9 GLN 18 HB2 0.00 0.24 -0.37 -0.04 2.15 1.98 1tckA9 GLN 18 HB3 0.00 -0.12 -0.25 -0.04 2.02 1.60 1tckA9 GLN 18 HG2 0.00 -0.00 -0.06 -0.04 2.40 2.29 1tckA9 GLN 18 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.28 1tckA9 GLN 18 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1tckA9 GLN 18 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1tckA9 ARG 19 H 0.00 0.18 0.10 -0.55 8.46 8.19 1tckA9 ARG 19 HA 0.00 0.07 0.36 -0.75 4.34 4.01 1tckA9 ARG 19 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1tckA9 ARG 19 HB3 0.00 0.01 0.13 -0.04 1.80 1.90 1tckA9 ARG 19 HG2 0.00 -0.22 -0.02 -0.04 1.67 1.39 1tckA9 ARG 19 HG3 0.00 0.07 -0.17 -0.04 1.67 1.53 1tckA9 ARG 19 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1tckA9 ARG 19 HD3 0.00 0.04 -0.00 -0.04 3.22 3.21 1tckA9 CYS 20 H 0.00 -0.11 -1.02 -0.55 8.50 6.82 1tckA9 CYS 20 HA 0.00 0.14 0.55 -0.75 4.58 4.52 1tckA9 CYS 20 HB2 0.00 0.04 0.11 -0.04 2.97 3.08 1tckA9 CYS 20 HB3 0.00 -0.10 -0.04 -0.04 2.97 2.79 1tckA9 CYS 21 H 0.00 0.30 -0.64 -0.55 8.50 7.62 1tckA9 CYS 21 HA 0.00 0.11 0.72 -0.75 4.58 4.65 1tckA9 CYS 21 HB2 0.00 -0.09 -0.03 -0.04 2.97 2.81 1tckA9 CYS 21 HB3 0.00 0.02 0.10 -0.04 2.97 3.05 1tckA9 ALA 22 H 0.00 0.36 0.20 -0.55 8.40 8.41 1tckA9 ALA 22 HA 0.00 0.04 0.21 -0.75 4.34 3.83 1tckA9 ALA 22 HB3 0.00 0.01 0.08 -0.04 1.41 1.46