============================================================================= 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 ============================================================================= 1gibA13 ARG 1 HA 0.00 -0.13 0.23 -0.75 4.34 3.69 1gibA13 ARG 1 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 1gibA13 ARG 1 HB3 0.00 -0.00 0.05 -0.04 1.80 1.80 1gibA13 ARG 1 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1gibA13 ARG 1 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 1gibA13 ARG 1 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.05 1gibA13 ARG 1 HD3 0.00 0.07 -0.09 -0.04 3.22 3.16 1gibA13 ASP 2 H 0.00 0.01 0.05 -0.55 8.40 7.92 1gibA13 ASP 2 HA 0.00 0.26 0.77 -0.75 4.63 4.90 1gibA13 ASP 2 HB2 0.00 -0.13 0.02 -0.04 2.71 2.56 1gibA13 ASP 2 HB3 0.00 -0.05 0.15 -0.04 2.70 2.76 1gibA13 CYS 3 H 0.00 0.14 0.11 -0.55 8.50 8.20 1gibA13 CYS 3 HA 0.00 0.16 0.40 -0.75 4.58 4.39 1gibA13 CYS 3 HB2 0.00 -0.06 0.15 -0.04 2.97 3.01 1gibA13 CYS 3 HB3 0.00 0.04 -0.10 -0.04 2.97 2.87 1gibA13 CYS 4 H 0.00 0.07 -0.05 -0.55 8.50 7.97 1gibA13 CYS 4 HA 0.00 0.08 0.38 -0.75 4.58 4.29 1gibA13 CYS 4 HB2 0.00 0.01 0.01 -0.04 2.97 2.94 1gibA13 CYS 4 HB3 0.00 0.06 0.10 -0.04 2.97 3.09 1gibA13 THR 5 H 0.00 0.01 -0.87 -0.55 8.28 6.86 1gibA13 THR 5 HA 0.00 0.09 0.20 -0.75 4.39 3.93 1gibA13 THR 5 HB 0.00 0.25 0.04 -0.04 4.32 4.57 1gibA13 THR 5 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 1gibA13 ARG 8 H 0.00 0.02 0.07 -0.55 8.46 8.00 1gibA13 ARG 8 HA 0.00 0.09 -0.57 -0.75 4.34 3.10 1gibA13 ARG 8 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 1gibA13 ARG 8 HB3 0.00 -0.13 -0.07 -0.04 1.80 1.56 1gibA13 ARG 8 HG2 0.00 0.01 0.09 -0.04 1.67 1.73 1gibA13 ARG 8 HG3 0.00 0.00 0.13 -0.04 1.67 1.76 1gibA13 ARG 8 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1gibA13 ARG 8 HD3 0.00 -0.08 -0.08 -0.04 3.22 3.01 1gibA13 LYS 9 H 0.00 0.32 -0.07 -0.55 8.42 8.12 1gibA13 LYS 9 HA 0.00 0.19 0.82 -0.75 4.32 4.58 1gibA13 LYS 9 HB2 0.00 0.18 -0.02 -0.04 1.87 1.99 1gibA13 LYS 9 HB3 0.00 -0.11 0.20 -0.04 1.79 1.83 1gibA13 LYS 9 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1gibA13 LYS 9 HG3 0.00 -0.19 0.13 -0.04 1.46 1.37 1gibA13 LYS 9 HD2 0.00 0.10 0.07 -0.04 1.69 1.82 1gibA13 LYS 9 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 1gibA13 LYS 9 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.91 1gibA13 LYS 9 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 1gibA13 CYS 10 H 0.00 0.24 -0.27 -0.55 8.50 7.92 1gibA13 CYS 10 HA 0.00 0.13 0.20 -0.75 4.58 4.16 1gibA13 CYS 10 HB2 0.00 0.01 -0.04 -0.04 2.97 2.89 1gibA13 CYS 10 HB3 0.00 0.13 0.09 -0.04 2.97 3.15 1gibA13 LYS 11 H 0.00 0.00 -1.15 -0.55 8.42 6.72 1gibA13 LYS 11 HA 0.00 0.13 0.43 -0.75 4.32 4.13 1gibA13 LYS 11 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 1gibA13 LYS 11 HB3 0.00 0.00 -0.10 -0.04 1.79 1.65 1gibA13 LYS 11 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 1gibA13 LYS 11 HG3 0.00 0.02 -0.01 -0.04 1.46 1.42 1gibA13 LYS 11 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1gibA13 LYS 11 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1gibA13 LYS 11 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 1gibA13 LYS 11 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1gibA13 ASP 12 H 0.00 0.38 -0.12 -0.55 8.40 8.11 1gibA13 ASP 12 HA 0.00 0.10 0.63 -0.75 4.63 4.61 1gibA13 ASP 12 HB2 0.00 0.13 0.17 -0.04 2.71 2.96 1gibA13 ASP 12 HB3 0.00 -0.12 0.04 -0.04 2.70 2.58 1gibA13 ARG 13 H 0.00 0.22 0.16 -0.55 8.46 8.28 1gibA13 ARG 13 HA 0.00 0.14 0.30 -0.75 4.34 4.03 1gibA13 ARG 13 HB2 0.00 -0.03 0.07 -0.04 1.90 1.90 1gibA13 ARG 13 HB3 0.00 0.03 0.06 -0.04 1.80 1.85 1gibA13 ARG 13 HG2 0.00 0.08 0.05 -0.04 1.67 1.75 1gibA13 ARG 13 HG3 0.00 0.00 0.12 -0.04 1.67 1.75 1gibA13 ARG 13 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 1gibA13 ARG 13 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1gibA13 ARG 14 H 0.00 0.02 -0.52 -0.55 8.46 7.41 1gibA13 ARG 14 HA 0.00 0.08 0.36 -0.75 4.34 4.03 1gibA13 ARG 14 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1gibA13 ARG 14 HB3 0.00 0.01 -0.04 -0.04 1.80 1.72 1gibA13 ARG 14 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1gibA13 ARG 14 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1gibA13 ARG 14 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1gibA13 ARG 14 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1gibA13 CYS 15 H 0.00 0.46 -0.37 -0.55 8.50 8.04 1gibA13 CYS 15 HA 0.00 0.11 0.73 -0.75 4.58 4.67 1gibA13 CYS 15 HB2 0.00 -0.01 -0.05 -0.04 2.97 2.87 1gibA13 CYS 15 HB3 0.00 -0.10 -0.02 -0.04 2.97 2.81 1gibA13 LYS 16 H 0.00 0.40 -0.42 -0.55 8.42 7.84 1gibA13 LYS 16 HA 0.00 0.17 0.33 -0.75 4.32 4.07 1gibA13 LYS 16 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 1gibA13 LYS 16 HB3 0.00 -0.01 0.11 -0.04 1.79 1.84 1gibA13 LYS 16 HG2 0.00 0.02 0.05 -0.04 1.46 1.48 1gibA13 LYS 16 HG3 0.00 0.15 -0.10 -0.04 1.46 1.46 1gibA13 LYS 16 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1gibA13 LYS 16 HD3 0.00 -0.03 0.05 -0.04 1.68 1.65 1gibA13 LYS 16 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1gibA13 LYS 16 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1gibA13 MET 18 H 0.00 0.10 -0.34 -0.55 8.47 7.68 1gibA13 MET 18 HA 0.00 -0.07 0.23 -0.75 4.52 3.93 1gibA13 MET 18 HB2 0.00 0.31 -0.22 -0.04 2.15 2.20 1gibA13 MET 18 HB3 0.00 -0.22 -0.15 -0.04 2.03 1.62 1gibA13 MET 18 HG2 0.00 0.01 0.08 -0.04 2.63 2.68 1gibA13 MET 18 HG3 0.00 0.08 0.07 -0.04 2.56 2.67 1gibA13 MET 18 HE3 0.00 -0.03 0.05 -0.04 2.10 2.09 1gibA13 LYS 19 H 0.00 0.12 0.10 -0.55 8.42 8.09 1gibA13 LYS 19 HA 0.00 0.13 0.41 -0.75 4.32 4.11 1gibA13 LYS 19 HB2 0.00 -0.08 0.16 -0.04 1.87 1.91 1gibA13 LYS 19 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 1gibA13 LYS 19 HG2 0.00 0.06 0.06 -0.04 1.46 1.53 1gibA13 LYS 19 HG3 0.00 -0.04 0.10 -0.04 1.46 1.48 1gibA13 LYS 19 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1gibA13 LYS 19 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1gibA13 LYS 19 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1gibA13 LYS 19 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1gibA13 CYS 20 H 0.00 0.04 -0.08 -0.55 8.50 7.92 1gibA13 CYS 20 HA 0.00 0.10 0.39 -0.75 4.58 4.31 1gibA13 CYS 20 HB2 0.00 0.08 0.12 -0.04 2.97 3.12 1gibA13 CYS 20 HB3 0.00 -0.05 0.11 -0.04 2.97 2.99 1gibA13 CYS 21 H 0.00 0.07 -0.89 -0.55 8.50 7.14 1gibA13 CYS 21 HA 0.00 0.09 0.73 -0.75 4.58 4.65 1gibA13 CYS 21 HB2 0.00 0.17 -0.18 -0.04 2.97 2.93 1gibA13 CYS 21 HB3 0.00 -0.00 0.18 -0.04 2.97 3.11 1gibA13 ALA 22 H 0.00 0.31 -0.28 -0.55 8.40 7.88 1gibA13 ALA 22 HA 0.00 0.13 0.33 -0.75 4.34 4.04 1gibA13 ALA 22 HB3 0.00 -0.03 0.12 -0.04 1.41 1.46