============================================================================= 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 ============================================================================= 1tckA8 ARG 1 HA 0.00 -0.09 0.26 -0.75 4.34 3.76 1tckA8 ARG 1 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 1tckA8 ARG 1 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.72 1tckA8 ARG 1 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 1tckA8 ARG 1 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 1tckA8 ARG 1 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 1tckA8 ARG 1 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1tckA8 ASP 2 H 0.00 0.24 0.19 -0.55 8.40 8.28 1tckA8 ASP 2 HA 0.00 0.11 0.43 -0.75 4.63 4.42 1tckA8 ASP 2 HB2 0.00 0.04 -0.34 -0.04 2.71 2.37 1tckA8 ASP 2 HB3 0.00 -0.18 0.01 -0.04 2.70 2.49 1tckA8 CYS 3 H 0.00 0.24 0.12 -0.55 8.50 8.32 1tckA8 CYS 3 HA 0.00 -0.09 0.32 -0.75 4.58 4.05 1tckA8 CYS 3 HB2 0.00 -0.01 -0.09 -0.04 2.97 2.83 1tckA8 CYS 3 HB3 0.00 0.14 -0.18 -0.04 2.97 2.90 1tckA8 CYS 4 H 0.00 -0.14 -1.07 -0.55 8.50 6.74 1tckA8 CYS 4 HA 0.00 0.21 0.63 -0.75 4.58 4.67 1tckA8 CYS 4 HB2 0.00 -0.01 -0.10 -0.04 2.97 2.82 1tckA8 CYS 4 HB3 0.00 0.04 -0.03 -0.04 2.97 2.95 1tckA8 THR 5 H 0.00 0.12 -0.05 -0.55 8.28 7.81 1tckA8 THR 5 HA 0.00 0.16 0.42 -0.75 4.39 4.21 1tckA8 THR 5 HB 0.00 -0.12 0.22 -0.04 4.32 4.38 1tckA8 THR 5 HG23 0.00 0.05 0.05 -0.04 1.22 1.29 1tckA8 LYS 8 H 0.00 0.10 -0.02 -0.55 8.42 7.95 1tckA8 LYS 8 HA 0.00 0.01 -1.76 -0.75 4.32 1.82 1tckA8 LYS 8 HB2 0.00 -0.13 0.13 -0.04 1.87 1.82 1tckA8 LYS 8 HB3 0.00 0.11 0.00 -0.04 1.79 1.86 1tckA8 LYS 8 HG2 0.00 0.09 -0.02 -0.04 1.46 1.50 1tckA8 LYS 8 HG3 0.00 -0.10 0.14 -0.04 1.46 1.46 1tckA8 LYS 8 HD2 0.00 -0.07 0.07 -0.04 1.69 1.65 1tckA8 LYS 8 HD3 0.00 0.03 0.08 -0.04 1.68 1.75 1tckA8 LYS 8 HE2 0.00 0.16 0.15 -0.04 2.99 3.26 1tckA8 LYS 8 HE3 0.00 -0.09 0.11 -0.04 2.99 2.96 1tckA8 LYS 9 H 0.00 0.11 0.01 -0.55 8.42 7.98 1tckA8 LYS 9 HA 0.00 0.11 0.51 -0.75 4.32 4.18 1tckA8 LYS 9 HB2 0.00 -0.07 0.23 -0.04 1.87 1.99 1tckA8 LYS 9 HB3 0.00 -0.06 0.16 -0.04 1.79 1.85 1tckA8 LYS 9 HG2 0.00 0.08 -0.01 -0.04 1.46 1.49 1tckA8 LYS 9 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 1tckA8 LYS 9 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.58 1tckA8 LYS 9 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1tckA8 LYS 9 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1tckA8 LYS 9 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1tckA8 CYS 10 H 0.00 0.75 -0.20 -0.55 8.50 8.50 1tckA8 CYS 10 HA 0.00 0.13 0.48 -0.75 4.58 4.43 1tckA8 CYS 10 HB2 0.00 0.06 0.11 -0.04 2.97 3.10 1tckA8 CYS 10 HB3 0.00 -0.00 0.16 -0.04 2.97 3.09 1tckA8 LYS 11 H 0.00 0.11 -0.49 -0.55 8.42 7.48 1tckA8 LYS 11 HA 0.00 0.22 0.76 -0.75 4.32 4.55 1tckA8 LYS 11 HB2 0.00 -0.07 -0.07 -0.04 1.87 1.69 1tckA8 LYS 11 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.64 1tckA8 LYS 11 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1tckA8 LYS 11 HG3 0.00 0.11 -0.42 -0.04 1.46 1.12 1tckA8 LYS 11 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 1tckA8 LYS 11 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 1tckA8 LYS 11 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 1tckA8 LYS 11 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1tckA8 ASP 12 H 0.00 0.01 0.06 -0.55 8.40 7.92 1tckA8 ASP 12 HA 0.00 0.12 0.50 -0.75 4.63 4.50 1tckA8 ASP 12 HB2 0.00 -0.09 -0.06 -0.04 2.71 2.52 1tckA8 ASP 12 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 1tckA8 ALA 13 H 0.00 0.16 0.17 -0.55 8.40 8.19 1tckA8 ALA 13 HA 0.00 0.14 0.38 -0.75 4.34 4.10 1tckA8 ALA 13 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 1tckA8 GLN 14 H 0.00 0.09 -0.03 -0.55 8.47 7.99 1tckA8 GLN 14 HA 0.00 0.06 0.31 -0.75 4.36 3.98 1tckA8 GLN 14 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 1tckA8 GLN 14 HB3 0.00 0.05 -0.08 -0.04 2.02 1.95 1tckA8 GLN 14 HG2 0.00 0.04 0.09 -0.04 2.40 2.49 1tckA8 GLN 14 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1tckA8 GLN 14 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 1tckA8 GLN 14 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 1tckA8 CYS 15 H 0.00 0.19 -1.12 -0.55 8.50 7.02 1tckA8 CYS 15 HA 0.00 0.08 0.80 -0.75 4.58 4.70 1tckA8 CYS 15 HB2 0.00 -0.03 0.12 -0.04 2.97 3.02 1tckA8 CYS 15 HB3 0.00 -0.01 0.10 -0.04 2.97 3.02 1tckA8 LYS 16 H 0.00 0.64 0.07 -0.55 8.42 8.57 1tckA8 LYS 16 HA 0.00 0.07 0.19 -0.75 4.32 3.83 1tckA8 LYS 16 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 1tckA8 LYS 16 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1tckA8 LYS 16 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.36 1tckA8 LYS 16 HG3 0.00 0.05 -0.21 -0.04 1.46 1.25 1tckA8 LYS 16 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1tckA8 LYS 16 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1tckA8 LYS 16 HE2 0.00 0.10 -0.10 -0.04 2.99 2.95 1tckA8 LYS 16 HE3 0.00 -0.03 -0.36 -0.04 2.99 2.56 1tckA8 GLN 18 H 0.00 0.11 0.10 -0.55 8.47 8.14 1tckA8 GLN 18 HA 0.00 -0.10 0.33 -0.75 4.36 3.84 1tckA8 GLN 18 HB2 0.00 0.44 -0.27 -0.04 2.15 2.27 1tckA8 GLN 18 HB3 0.00 -0.23 -0.22 -0.04 2.02 1.53 1tckA8 GLN 18 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.29 1tckA8 GLN 18 HG3 0.00 -0.09 0.02 -0.04 2.39 2.28 1tckA8 GLN 18 HE21 0.00 -0.06 0.06 -0.04 6.97 6.93 1tckA8 GLN 18 HE22 0.00 0.03 0.05 -0.04 7.69 7.74 1tckA8 ARG 19 H 0.00 0.17 0.13 -0.55 8.46 8.21 1tckA8 ARG 19 HA 0.00 0.12 0.41 -0.75 4.34 4.11 1tckA8 ARG 19 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 1tckA8 ARG 19 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 1tckA8 ARG 19 HG2 0.00 0.04 -0.12 -0.04 1.67 1.55 1tckA8 ARG 19 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1tckA8 ARG 19 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1tckA8 ARG 19 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1tckA8 CYS 20 H 0.00 -0.02 -0.42 -0.55 8.50 7.51 1tckA8 CYS 20 HA 0.00 0.17 0.52 -0.75 4.58 4.51 1tckA8 CYS 20 HB2 0.00 0.07 0.08 -0.04 2.97 3.08 1tckA8 CYS 20 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.84 1tckA8 CYS 21 H 0.00 0.38 -0.57 -0.55 8.50 7.76 1tckA8 CYS 21 HA 0.00 0.19 0.88 -0.75 4.58 4.90 1tckA8 CYS 21 HB2 0.00 0.09 -0.05 -0.04 2.97 2.97 1tckA8 CYS 21 HB3 0.00 -0.01 -0.05 -0.04 2.97 2.87 1tckA8 ALA 22 H 0.00 0.43 0.25 -0.55 8.40 8.53 1tckA8 ALA 22 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1tckA8 ALA 22 HB3 0.00 0.03 0.10 -0.04 1.41 1.51