============================================================================= 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 ============================================================================= 1gibA6 ARG 1 HA 0.00 -0.07 0.23 -0.75 4.34 3.75 1gibA6 ARG 1 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 1gibA6 ARG 1 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 1gibA6 ARG 1 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.43 1gibA6 ARG 1 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1gibA6 ARG 1 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1gibA6 ARG 1 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1gibA6 ASP 2 H 0.00 0.23 0.15 -0.55 8.40 8.23 1gibA6 ASP 2 HA 0.00 0.14 0.59 -0.75 4.63 4.61 1gibA6 ASP 2 HB2 0.00 0.19 -0.27 -0.04 2.71 2.59 1gibA6 ASP 2 HB3 0.00 -0.15 -0.04 -0.04 2.70 2.47 1gibA6 CYS 3 H 0.00 0.19 0.11 -0.55 8.50 8.25 1gibA6 CYS 3 HA 0.00 0.20 0.41 -0.75 4.58 4.44 1gibA6 CYS 3 HB2 0.00 -0.02 0.06 -0.04 2.97 2.97 1gibA6 CYS 3 HB3 0.00 0.06 -0.14 -0.04 2.97 2.84 1gibA6 CYS 4 H 0.00 0.04 -0.09 -0.55 8.50 7.90 1gibA6 CYS 4 HA 0.00 0.18 0.67 -0.75 4.58 4.68 1gibA6 CYS 4 HB2 0.00 -0.07 -0.03 -0.04 2.97 2.83 1gibA6 CYS 4 HB3 0.00 0.08 0.02 -0.04 2.97 3.03 1gibA6 THR 5 H 0.00 -0.05 -0.36 -0.55 8.28 7.31 1gibA6 THR 5 HA 0.00 0.14 0.21 -0.75 4.39 3.99 1gibA6 THR 5 HB 0.00 0.01 -0.00 -0.04 4.32 4.29 1gibA6 THR 5 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1gibA6 ARG 8 H 0.00 0.09 0.02 -0.55 8.46 8.02 1gibA6 ARG 8 HA 0.00 -0.14 -1.11 -0.75 4.34 2.34 1gibA6 ARG 8 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 1gibA6 ARG 8 HB3 0.00 -0.09 -0.03 -0.04 1.80 1.63 1gibA6 ARG 8 HG2 0.00 0.14 0.07 -0.04 1.67 1.83 1gibA6 ARG 8 HG3 0.00 -0.01 0.09 -0.04 1.67 1.70 1gibA6 ARG 8 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 1gibA6 ARG 8 HD3 0.00 -0.09 -0.03 -0.04 3.22 3.05 1gibA6 LYS 9 H 0.00 0.16 -0.40 -0.55 8.42 7.63 1gibA6 LYS 9 HA 0.00 0.12 0.67 -0.75 4.32 4.35 1gibA6 LYS 9 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 1gibA6 LYS 9 HB3 0.00 -0.06 0.26 -0.04 1.79 1.96 1gibA6 LYS 9 HG2 0.00 0.04 0.08 -0.04 1.46 1.54 1gibA6 LYS 9 HG3 0.00 0.01 0.09 -0.04 1.46 1.51 1gibA6 LYS 9 HD2 0.00 -0.05 0.12 -0.04 1.69 1.72 1gibA6 LYS 9 HD3 0.00 -0.10 0.13 -0.04 1.68 1.67 1gibA6 LYS 9 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1gibA6 LYS 9 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1gibA6 CYS 10 H 0.00 0.21 -0.81 -0.55 8.50 7.35 1gibA6 CYS 10 HA 0.00 -0.02 0.31 -0.75 4.58 4.11 1gibA6 CYS 10 HB2 0.00 0.05 -0.05 -0.04 2.97 2.92 1gibA6 CYS 10 HB3 0.00 0.02 0.01 -0.04 2.97 2.96 1gibA6 LYS 11 H 0.00 0.13 -0.96 -0.55 8.42 7.03 1gibA6 LYS 11 HA 0.00 0.12 0.46 -0.75 4.32 4.15 1gibA6 LYS 11 HB2 0.00 0.00 0.01 -0.04 1.87 1.84 1gibA6 LYS 11 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 1gibA6 LYS 11 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1gibA6 LYS 11 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.32 1gibA6 LYS 11 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1gibA6 LYS 11 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 1gibA6 LYS 11 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.92 1gibA6 LYS 11 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1gibA6 ASP 12 H 0.00 0.27 -0.12 -0.55 8.40 8.01 1gibA6 ASP 12 HA 0.00 0.10 0.56 -0.75 4.63 4.54 1gibA6 ASP 12 HB2 0.00 0.06 0.11 -0.04 2.71 2.83 1gibA6 ASP 12 HB3 0.00 -0.12 0.05 -0.04 2.70 2.58 1gibA6 ARG 13 H 0.00 0.19 0.18 -0.55 8.46 8.28 1gibA6 ARG 13 HA 0.00 0.14 0.38 -0.75 4.34 4.11 1gibA6 ARG 13 HB2 0.00 0.04 0.16 -0.04 1.90 2.06 1gibA6 ARG 13 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 1gibA6 ARG 13 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 1gibA6 ARG 13 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 1gibA6 ARG 13 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1gibA6 ARG 13 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.13 1gibA6 ARG 14 H 0.00 0.04 -0.31 -0.55 8.46 7.64 1gibA6 ARG 14 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1gibA6 ARG 14 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 1gibA6 ARG 14 HB3 0.00 -0.00 0.05 -0.04 1.80 1.81 1gibA6 ARG 14 HG2 0.00 -0.15 -0.11 -0.04 1.67 1.37 1gibA6 ARG 14 HG3 0.00 0.03 -0.26 -0.04 1.67 1.40 1gibA6 ARG 14 HD2 0.00 0.03 -0.07 -0.04 3.22 3.14 1gibA6 ARG 14 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17 1gibA6 CYS 15 H 0.00 0.29 -0.55 -0.55 8.50 7.69 1gibA6 CYS 15 HA 0.00 0.02 0.56 -0.75 4.58 4.40 1gibA6 CYS 15 HB2 0.00 0.26 -0.05 -0.04 2.97 3.14 1gibA6 CYS 15 HB3 0.00 -0.06 -0.03 -0.04 2.97 2.83 1gibA6 LYS 16 H 0.00 0.20 -0.22 -0.55 8.42 7.85 1gibA6 LYS 16 HA 0.00 0.08 0.15 -0.75 4.32 3.80 1gibA6 LYS 16 HB2 0.00 0.09 0.16 -0.04 1.87 2.09 1gibA6 LYS 16 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1gibA6 LYS 16 HG2 0.00 0.07 -0.00 -0.04 1.46 1.49 1gibA6 LYS 16 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1gibA6 LYS 16 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1gibA6 LYS 16 HD3 0.00 0.02 0.04 -0.04 1.68 1.69 1gibA6 LYS 16 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 1gibA6 LYS 16 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1gibA6 MET 18 H 0.00 0.24 -0.18 -0.55 8.47 7.99 1gibA6 MET 18 HA 0.00 -0.14 0.35 -0.75 4.52 3.97 1gibA6 MET 18 HB2 0.00 0.24 0.14 -0.04 2.15 2.49 1gibA6 MET 18 HB3 0.00 -0.23 -0.03 -0.04 2.03 1.73 1gibA6 MET 18 HG2 0.00 0.10 0.15 -0.04 2.63 2.84 1gibA6 MET 18 HG3 0.00 -0.01 0.09 -0.04 2.56 2.60 1gibA6 MET 18 HE3 0.00 -0.01 0.08 -0.04 2.10 2.13 1gibA6 LYS 19 H 0.00 0.12 0.15 -0.55 8.42 8.13 1gibA6 LYS 19 HA 0.00 0.12 0.43 -0.75 4.32 4.12 1gibA6 LYS 19 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 1gibA6 LYS 19 HB3 0.00 0.08 0.02 -0.04 1.79 1.85 1gibA6 LYS 19 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1gibA6 LYS 19 HG3 0.00 -0.05 0.11 -0.04 1.46 1.48 1gibA6 LYS 19 HD2 0.00 -0.01 0.03 -0.04 1.69 1.66 1gibA6 LYS 19 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1gibA6 LYS 19 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1gibA6 LYS 19 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1gibA6 CYS 20 H 0.00 -0.03 -0.17 -0.55 8.50 7.76 1gibA6 CYS 20 HA 0.00 0.08 0.30 -0.75 4.58 4.20 1gibA6 CYS 20 HB2 0.00 0.02 0.02 -0.04 2.97 2.98 1gibA6 CYS 20 HB3 0.00 -0.06 0.06 -0.04 2.97 2.93 1gibA6 CYS 21 H 0.00 0.05 -0.54 -0.55 8.50 7.46 1gibA6 CYS 21 HA 0.00 0.03 0.53 -0.75 4.58 4.38 1gibA6 CYS 21 HB2 0.00 0.28 0.00 -0.04 2.97 3.21 1gibA6 CYS 21 HB3 0.00 -0.01 -0.12 -0.04 2.97 2.80 1gibA6 ALA 22 H 0.00 0.41 -0.00 -0.55 8.40 8.26 1gibA6 ALA 22 HA 0.00 0.03 0.20 -0.75 4.34 3.82 1gibA6 ALA 22 HB3 0.00 0.01 0.12 -0.04 1.41 1.50