============================================================================= 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 ============================================================================= 1tckA10 ARG 1 HA 0.00 -0.04 0.21 -0.75 4.34 3.76 1tckA10 ARG 1 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 1tckA10 ARG 1 HB3 0.00 0.00 -0.06 -0.04 1.80 1.71 1tckA10 ARG 1 HG2 0.00 0.03 -0.00 -0.04 1.67 1.66 1tckA10 ARG 1 HG3 0.00 -0.01 0.03 -0.04 1.67 1.64 1tckA10 ARG 1 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1tckA10 ARG 1 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 1tckA10 ASP 2 H 0.00 0.24 0.13 -0.55 8.40 8.22 1tckA10 ASP 2 HA 0.00 0.23 0.86 -0.75 4.63 4.97 1tckA10 ASP 2 HB2 0.00 0.09 -0.01 -0.04 2.71 2.75 1tckA10 ASP 2 HB3 0.00 -0.33 0.05 -0.04 2.70 2.38 1tckA10 CYS 3 H 0.00 0.14 0.13 -0.55 8.50 8.23 1tckA10 CYS 3 HA 0.00 0.10 0.40 -0.75 4.58 4.33 1tckA10 CYS 3 HB2 0.00 -0.10 0.11 -0.04 2.97 2.94 1tckA10 CYS 3 HB3 0.00 0.16 -0.08 -0.04 2.97 3.01 1tckA10 CYS 4 H 0.00 -0.05 -0.00 -0.55 8.50 7.90 1tckA10 CYS 4 HA 0.00 0.34 0.77 -0.75 4.58 4.93 1tckA10 CYS 4 HB2 0.00 -0.06 0.02 -0.04 2.97 2.89 1tckA10 CYS 4 HB3 0.00 0.04 0.01 -0.04 2.97 2.98 1tckA10 THR 5 H 0.00 -0.14 -0.12 -0.55 8.28 7.47 1tckA10 THR 5 HA 0.00 0.19 0.35 -0.75 4.39 4.17 1tckA10 THR 5 HB 0.00 0.02 0.08 -0.04 4.32 4.38 1tckA10 THR 5 HG23 0.00 0.03 0.03 -0.04 1.22 1.23 1tckA10 LYS 8 H 0.00 0.07 0.01 -0.55 8.42 7.95 1tckA10 LYS 8 HA 0.00 -0.07 -1.68 -0.75 4.32 1.82 1tckA10 LYS 8 HB2 0.00 -0.14 0.04 -0.04 1.87 1.73 1tckA10 LYS 8 HB3 0.00 0.17 -0.02 -0.04 1.79 1.90 1tckA10 LYS 8 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1tckA10 LYS 8 HG3 0.00 -0.09 0.14 -0.04 1.46 1.46 1tckA10 LYS 8 HD2 0.00 0.10 0.14 -0.04 1.69 1.89 1tckA10 LYS 8 HD3 0.00 -0.10 0.08 -0.04 1.68 1.62 1tckA10 LYS 8 HE2 0.00 0.15 0.09 -0.04 2.99 3.19 1tckA10 LYS 8 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 1tckA10 LYS 9 H 0.00 0.37 0.29 -0.55 8.42 8.53 1tckA10 LYS 9 HA 0.00 0.14 0.84 -0.75 4.32 4.55 1tckA10 LYS 9 HB2 0.00 -0.09 -0.06 -0.04 1.87 1.68 1tckA10 LYS 9 HB3 0.00 -0.12 0.11 -0.04 1.79 1.74 1tckA10 LYS 9 HG2 0.00 0.04 -0.18 -0.04 1.46 1.28 1tckA10 LYS 9 HG3 0.00 -0.03 -0.23 -0.04 1.46 1.16 1tckA10 LYS 9 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1tckA10 LYS 9 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1tckA10 LYS 9 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 1tckA10 LYS 9 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1tckA10 CYS 10 H 0.00 0.38 -0.35 -0.55 8.50 7.98 1tckA10 CYS 10 HA 0.00 0.10 0.32 -0.75 4.58 4.24 1tckA10 CYS 10 HB2 0.00 -0.03 0.02 -0.04 2.97 2.92 1tckA10 CYS 10 HB3 0.00 0.03 0.10 -0.04 2.97 3.06 1tckA10 LYS 11 H 0.00 -0.00 -0.63 -0.55 8.42 7.23 1tckA10 LYS 11 HA 0.00 0.12 0.45 -0.75 4.32 4.13 1tckA10 LYS 11 HB2 0.00 -0.04 -0.01 -0.04 1.87 1.78 1tckA10 LYS 11 HB3 0.00 -0.01 0.02 -0.04 1.79 1.75 1tckA10 LYS 11 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1tckA10 LYS 11 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 1tckA10 LYS 11 HD2 0.00 -0.00 0.07 -0.04 1.69 1.71 1tckA10 LYS 11 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1tckA10 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1tckA10 LYS 11 HE3 0.00 0.09 0.06 -0.04 2.99 3.11 1tckA10 ASP 12 H 0.00 0.23 -0.40 -0.55 8.40 7.68 1tckA10 ASP 12 HA 0.00 0.09 0.42 -0.75 4.63 4.39 1tckA10 ASP 12 HB2 0.00 0.27 0.06 -0.04 2.71 2.99 1tckA10 ASP 12 HB3 0.00 -0.22 0.01 -0.04 2.70 2.45 1tckA10 ALA 13 H 0.00 0.09 0.13 -0.55 8.40 8.07 1tckA10 ALA 13 HA 0.00 0.27 0.63 -0.75 4.34 4.49 1tckA10 ALA 13 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1tckA10 GLN 14 H 0.00 0.11 0.11 -0.55 8.47 8.14 1tckA10 GLN 14 HA 0.00 0.10 0.35 -0.75 4.36 4.05 1tckA10 GLN 14 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1tckA10 GLN 14 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1tckA10 GLN 14 HG2 0.00 0.04 0.06 -0.04 2.40 2.46 1tckA10 GLN 14 HG3 0.00 -0.06 0.11 -0.04 2.39 2.40 1tckA10 GLN 14 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1tckA10 GLN 14 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1tckA10 CYS 15 H 0.00 -0.02 -1.28 -0.55 8.50 6.66 1tckA10 CYS 15 HA 0.00 0.09 0.63 -0.75 4.58 4.55 1tckA10 CYS 15 HB2 0.00 0.10 -0.15 -0.04 2.97 2.88 1tckA10 CYS 15 HB3 0.00 -0.02 -0.09 -0.04 2.97 2.82 1tckA10 LYS 16 H 0.00 0.59 -0.25 -0.55 8.42 8.20 1tckA10 LYS 16 HA 0.00 0.20 0.37 -0.75 4.32 4.14 1tckA10 LYS 16 HB2 0.00 0.18 0.20 -0.04 1.87 2.21 1tckA10 LYS 16 HB3 0.00 -0.10 0.09 -0.04 1.79 1.74 1tckA10 LYS 16 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1tckA10 LYS 16 HG3 0.00 0.32 0.00 -0.04 1.46 1.75 1tckA10 LYS 16 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 1tckA10 LYS 16 HD3 0.00 -0.09 0.03 -0.04 1.68 1.58 1tckA10 LYS 16 HE2 0.00 0.13 0.03 -0.04 2.99 3.10 1tckA10 LYS 16 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 1tckA10 GLN 18 H 0.00 0.23 -0.10 -0.55 8.47 8.05 1tckA10 GLN 18 HA 0.00 -0.13 0.30 -0.75 4.36 3.78 1tckA10 GLN 18 HB2 0.00 0.31 -0.28 -0.04 2.15 2.14 1tckA10 GLN 18 HB3 0.00 -0.13 -0.29 -0.04 2.02 1.56 1tckA10 GLN 18 HG2 0.00 -0.05 -0.06 -0.04 2.40 2.26 1tckA10 GLN 18 HG3 0.00 -0.08 0.00 -0.04 2.39 2.27 1tckA10 GLN 18 HE21 0.00 0.08 0.09 -0.04 6.97 7.10 1tckA10 GLN 18 HE22 0.00 -0.04 0.11 -0.04 7.69 7.71 1tckA10 ARG 19 H 0.00 0.16 0.12 -0.55 8.46 8.18 1tckA10 ARG 19 HA 0.00 0.11 0.41 -0.75 4.34 4.10 1tckA10 ARG 19 HB2 0.00 0.06 -0.07 -0.04 1.90 1.85 1tckA10 ARG 19 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 1tckA10 ARG 19 HG2 0.00 0.02 0.15 -0.04 1.67 1.79 1tckA10 ARG 19 HG3 0.00 -0.11 0.10 -0.04 1.67 1.62 1tckA10 ARG 19 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1tckA10 ARG 19 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 1tckA10 CYS 20 H 0.00 -0.06 -0.70 -0.55 8.50 7.19 1tckA10 CYS 20 HA 0.00 0.17 0.62 -0.75 4.58 4.62 1tckA10 CYS 20 HB2 0.00 0.05 0.18 -0.04 2.97 3.16 1tckA10 CYS 20 HB3 0.00 0.02 0.06 -0.04 2.97 3.00 1tckA10 CYS 21 H 0.00 0.25 -0.58 -0.55 8.50 7.63 1tckA10 CYS 21 HA 0.00 0.02 0.57 -0.75 4.58 4.42 1tckA10 CYS 21 HB2 0.00 -0.05 -0.32 -0.04 2.97 2.55 1tckA10 CYS 21 HB3 0.00 -0.05 0.00 -0.04 2.97 2.88 1tckA10 ALA 22 H 0.00 0.40 0.10 -0.55 8.40 8.36 1tckA10 ALA 22 HA 0.00 0.15 0.47 -0.75 4.34 4.21 1tckA10 ALA 22 HB3 0.00 0.02 0.05 -0.04 1.41 1.44