============================================================================= 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 ============================================================================= 1gibA9 ARG 1 HA 0.00 -0.18 0.18 -0.75 4.34 3.59 1gibA9 ARG 1 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 1gibA9 ARG 1 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 1gibA9 ARG 1 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1gibA9 ARG 1 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 1gibA9 ARG 1 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1gibA9 ARG 1 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1gibA9 ASP 2 H 0.00 -0.10 0.02 -0.55 8.40 7.77 1gibA9 ASP 2 HA 0.00 0.18 0.52 -0.75 4.63 4.58 1gibA9 ASP 2 HB2 0.00 -0.01 -0.16 -0.04 2.71 2.50 1gibA9 ASP 2 HB3 0.00 0.00 -0.01 -0.04 2.70 2.66 1gibA9 CYS 3 H 0.00 0.21 0.12 -0.55 8.50 8.28 1gibA9 CYS 3 HA 0.00 0.23 0.28 -0.75 4.58 4.34 1gibA9 CYS 3 HB2 0.00 -0.04 0.09 -0.04 2.97 2.98 1gibA9 CYS 3 HB3 0.00 0.07 -0.13 -0.04 2.97 2.87 1gibA9 CYS 4 H 0.00 -0.10 -0.31 -0.55 8.50 7.54 1gibA9 CYS 4 HA 0.00 0.19 0.64 -0.75 4.58 4.66 1gibA9 CYS 4 HB2 0.00 -0.08 -0.09 -0.04 2.97 2.76 1gibA9 CYS 4 HB3 0.00 0.07 -0.02 -0.04 2.97 2.98 1gibA9 THR 5 H 0.00 -0.09 -0.43 -0.55 8.28 7.21 1gibA9 THR 5 HA 0.00 0.16 0.26 -0.75 4.39 4.06 1gibA9 THR 5 HB 0.00 -0.21 -0.31 -0.04 4.32 3.75 1gibA9 THR 5 HG23 0.00 0.09 -0.04 -0.04 1.22 1.23 1gibA9 ARG 8 H 0.00 0.09 0.00 -0.55 8.46 8.00 1gibA9 ARG 8 HA 0.00 -0.14 -1.11 -0.75 4.34 2.33 1gibA9 ARG 8 HB2 0.00 -0.03 0.14 -0.04 1.90 1.96 1gibA9 ARG 8 HB3 0.00 -0.04 -0.04 -0.04 1.80 1.68 1gibA9 ARG 8 HG2 0.00 0.15 0.03 -0.04 1.67 1.81 1gibA9 ARG 8 HG3 0.00 -0.03 0.08 -0.04 1.67 1.68 1gibA9 ARG 8 HD2 0.00 0.05 0.05 -0.04 3.22 3.27 1gibA9 ARG 8 HD3 0.00 -0.09 0.00 -0.04 3.22 3.09 1gibA9 LYS 9 H 0.00 0.24 -0.37 -0.55 8.42 7.74 1gibA9 LYS 9 HA 0.00 0.14 0.75 -0.75 4.32 4.46 1gibA9 LYS 9 HB2 0.00 0.25 0.10 -0.04 1.87 2.18 1gibA9 LYS 9 HB3 0.00 -0.16 0.16 -0.04 1.79 1.75 1gibA9 LYS 9 HG2 0.00 -0.05 0.03 -0.04 1.46 1.41 1gibA9 LYS 9 HG3 0.00 -0.04 0.08 -0.04 1.46 1.45 1gibA9 LYS 9 HD2 0.00 0.08 -0.02 -0.04 1.69 1.71 1gibA9 LYS 9 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1gibA9 LYS 9 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1gibA9 LYS 9 HE3 0.00 0.12 -0.32 -0.04 2.99 2.75 1gibA9 CYS 10 H 0.00 0.32 -0.54 -0.55 8.50 7.73 1gibA9 CYS 10 HA 0.00 -0.02 0.40 -0.75 4.58 4.21 1gibA9 CYS 10 HB2 0.00 0.05 -0.01 -0.04 2.97 2.98 1gibA9 CYS 10 HB3 0.00 0.01 0.03 -0.04 2.97 2.97 1gibA9 LYS 11 H 0.00 0.18 -0.93 -0.55 8.42 7.11 1gibA9 LYS 11 HA 0.00 0.14 0.47 -0.75 4.32 4.18 1gibA9 LYS 11 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 1gibA9 LYS 11 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1gibA9 LYS 11 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.36 1gibA9 LYS 11 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1gibA9 LYS 11 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1gibA9 LYS 11 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1gibA9 LYS 11 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1gibA9 LYS 11 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1gibA9 ASP 12 H 0.00 0.19 -0.08 -0.55 8.40 7.96 1gibA9 ASP 12 HA 0.00 0.14 0.55 -0.75 4.63 4.56 1gibA9 ASP 12 HB2 0.00 -0.10 0.11 -0.04 2.71 2.67 1gibA9 ASP 12 HB3 0.00 -0.01 0.11 -0.04 2.70 2.76 1gibA9 ARG 13 H 0.00 0.21 0.19 -0.55 8.46 8.31 1gibA9 ARG 13 HA 0.00 0.15 0.40 -0.75 4.34 4.14 1gibA9 ARG 13 HB2 0.00 0.04 0.16 -0.04 1.90 2.05 1gibA9 ARG 13 HB3 0.00 0.00 0.02 -0.04 1.80 1.79 1gibA9 ARG 13 HG2 0.00 0.00 0.15 -0.04 1.67 1.78 1gibA9 ARG 13 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1gibA9 ARG 13 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1gibA9 ARG 13 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1gibA9 ARG 14 H 0.00 -0.07 -0.64 -0.55 8.46 7.19 1gibA9 ARG 14 HA 0.00 0.19 0.60 -0.75 4.34 4.37 1gibA9 ARG 14 HB2 0.00 -0.06 0.01 -0.04 1.90 1.81 1gibA9 ARG 14 HB3 0.00 0.04 -0.02 -0.04 1.80 1.78 1gibA9 ARG 14 HG2 0.00 0.03 -0.01 -0.04 1.67 1.66 1gibA9 ARG 14 HG3 0.00 0.07 -0.04 -0.04 1.67 1.66 1gibA9 ARG 14 HD2 0.00 0.06 -0.05 -0.04 3.22 3.19 1gibA9 ARG 14 HD3 0.00 -0.19 -0.05 -0.04 3.22 2.94 1gibA9 CYS 15 H 0.00 0.18 -0.24 -0.55 8.50 7.89 1gibA9 CYS 15 HA 0.00 0.05 0.57 -0.75 4.58 4.44 1gibA9 CYS 15 HB2 0.00 0.18 0.02 -0.04 2.97 3.13 1gibA9 CYS 15 HB3 0.00 0.00 -0.04 -0.04 2.97 2.89 1gibA9 LYS 16 H 0.00 0.36 -0.11 -0.55 8.42 8.11 1gibA9 LYS 16 HA 0.00 0.10 0.12 -0.75 4.32 3.78 1gibA9 LYS 16 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1gibA9 LYS 16 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 1gibA9 LYS 16 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1gibA9 LYS 16 HG3 0.00 0.08 -0.01 -0.04 1.46 1.49 1gibA9 LYS 16 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1gibA9 LYS 16 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 1gibA9 LYS 16 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1gibA9 LYS 16 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1gibA9 MET 18 H 0.00 0.27 -0.13 -0.55 8.47 8.06 1gibA9 MET 18 HA 0.00 -0.13 0.35 -0.75 4.52 3.98 1gibA9 MET 18 HB2 0.00 0.22 0.10 -0.04 2.15 2.43 1gibA9 MET 18 HB3 0.00 -0.21 -0.01 -0.04 2.03 1.77 1gibA9 MET 18 HG2 0.00 -0.01 0.13 -0.04 2.63 2.71 1gibA9 MET 18 HG3 0.00 0.23 0.19 -0.04 2.56 2.94 1gibA9 MET 18 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 1gibA9 LYS 19 H 0.00 0.15 0.15 -0.55 8.42 8.16 1gibA9 LYS 19 HA 0.00 0.10 0.41 -0.75 4.32 4.08 1gibA9 LYS 19 HB2 0.00 0.06 0.05 -0.04 1.87 1.94 1gibA9 LYS 19 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 1gibA9 LYS 19 HG2 0.00 -0.18 0.11 -0.04 1.46 1.35 1gibA9 LYS 19 HG3 0.00 0.08 -0.15 -0.04 1.46 1.35 1gibA9 LYS 19 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 1gibA9 LYS 19 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 1gibA9 LYS 19 HE2 0.00 -0.00 0.07 -0.04 2.99 3.01 1gibA9 LYS 19 HE3 0.00 -0.02 0.05 -0.04 2.99 2.97 1gibA9 CYS 20 H 0.00 0.01 -0.29 -0.55 8.50 7.67 1gibA9 CYS 20 HA 0.00 0.07 0.30 -0.75 4.58 4.19 1gibA9 CYS 20 HB2 0.00 0.04 0.00 -0.04 2.97 2.97 1gibA9 CYS 20 HB3 0.00 -0.05 0.04 -0.04 2.97 2.92 1gibA9 CYS 21 H 0.00 0.23 -0.47 -0.55 8.50 7.71 1gibA9 CYS 21 HA 0.00 0.07 0.60 -0.75 4.58 4.50 1gibA9 CYS 21 HB2 0.00 0.31 -0.09 -0.04 2.97 3.15 1gibA9 CYS 21 HB3 0.00 -0.01 -0.14 -0.04 2.97 2.78 1gibA9 ALA 22 H 0.00 0.42 -0.02 -0.55 8.40 8.25 1gibA9 ALA 22 HA 0.00 0.03 0.19 -0.75 4.34 3.81 1gibA9 ALA 22 HB3 0.00 0.02 0.09 -0.04 1.41 1.48