============================================================================= 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 ============================================================================= 1gibA7 ARG 1 HA 0.00 -0.15 0.19 -0.75 4.34 3.63 1gibA7 ARG 1 HB2 0.00 0.03 -0.03 -0.04 1.90 1.86 1gibA7 ARG 1 HB3 0.00 -0.02 0.01 -0.04 1.80 1.74 1gibA7 ARG 1 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1gibA7 ARG 1 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 1gibA7 ARG 1 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 1gibA7 ARG 1 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1gibA7 ASP 2 H 0.00 0.04 0.09 -0.55 8.40 7.98 1gibA7 ASP 2 HA 0.00 0.01 0.35 -0.75 4.63 4.24 1gibA7 ASP 2 HB2 0.00 -0.01 -0.15 -0.04 2.71 2.51 1gibA7 ASP 2 HB3 0.00 0.23 0.30 -0.04 2.70 3.19 1gibA7 CYS 3 H 0.00 -0.13 -0.00 -0.55 8.50 7.82 1gibA7 CYS 3 HA 0.00 -0.03 0.63 -0.75 4.58 4.44 1gibA7 CYS 3 HB2 0.00 -0.05 -0.10 -0.04 2.97 2.78 1gibA7 CYS 3 HB3 0.00 0.10 -0.06 -0.04 2.97 2.97 1gibA7 CYS 4 H 0.00 0.21 0.08 -0.55 8.50 8.24 1gibA7 CYS 4 HA 0.00 0.27 0.60 -0.75 4.58 4.69 1gibA7 CYS 4 HB2 0.00 0.01 -0.00 -0.04 2.97 2.94 1gibA7 CYS 4 HB3 0.00 0.10 0.11 -0.04 2.97 3.14 1gibA7 THR 5 H 0.00 -0.29 -0.22 -0.55 8.28 7.22 1gibA7 THR 5 HA 0.00 0.17 0.23 -0.75 4.39 4.04 1gibA7 THR 5 HB 0.00 0.00 0.10 -0.04 4.32 4.38 1gibA7 THR 5 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 1gibA7 ARG 8 H 0.00 0.08 0.00 -0.55 8.46 7.99 1gibA7 ARG 8 HA 0.00 -0.19 -1.30 -0.75 4.34 2.09 1gibA7 ARG 8 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1gibA7 ARG 8 HB3 0.00 0.03 -0.21 -0.04 1.80 1.57 1gibA7 ARG 8 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 1gibA7 ARG 8 HG3 0.00 -0.03 0.07 -0.04 1.67 1.66 1gibA7 ARG 8 HD2 0.00 0.06 0.01 -0.04 3.22 3.25 1gibA7 ARG 8 HD3 0.00 -0.10 -0.08 -0.04 3.22 3.00 1gibA7 LYS 9 H 0.00 0.14 -0.23 -0.55 8.42 7.77 1gibA7 LYS 9 HA 0.00 0.16 0.58 -0.75 4.32 4.31 1gibA7 LYS 9 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.77 1gibA7 LYS 9 HB3 0.00 -0.10 -0.07 -0.04 1.79 1.58 1gibA7 LYS 9 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1gibA7 LYS 9 HG3 0.00 -0.11 -0.05 -0.04 1.46 1.26 1gibA7 LYS 9 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1gibA7 LYS 9 HD3 0.00 0.09 0.03 -0.04 1.68 1.76 1gibA7 LYS 9 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.86 1gibA7 LYS 9 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1gibA7 CYS 10 H 0.00 0.13 0.11 -0.55 8.50 8.18 1gibA7 CYS 10 HA 0.00 -0.08 0.19 -0.75 4.58 3.94 1gibA7 CYS 10 HB2 0.00 0.21 -0.29 -0.04 2.97 2.85 1gibA7 CYS 10 HB3 0.00 0.04 0.01 -0.04 2.97 2.98 1gibA7 LYS 11 H 0.00 -0.06 -0.79 -0.55 8.42 7.02 1gibA7 LYS 11 HA 0.00 0.17 0.52 -0.75 4.32 4.25 1gibA7 LYS 11 HB2 0.00 -0.10 0.02 -0.04 1.87 1.75 1gibA7 LYS 11 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.71 1gibA7 LYS 11 HG2 0.00 0.28 -0.02 -0.04 1.46 1.68 1gibA7 LYS 11 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 1gibA7 LYS 11 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 1gibA7 LYS 11 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1gibA7 LYS 11 HE2 0.00 0.09 -0.00 -0.04 2.99 3.04 1gibA7 LYS 11 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1gibA7 ASP 12 H 0.00 -0.02 -0.08 -0.55 8.40 7.75 1gibA7 ASP 12 HA 0.00 0.10 0.48 -0.75 4.63 4.46 1gibA7 ASP 12 HB2 0.00 -0.14 0.10 -0.04 2.71 2.63 1gibA7 ASP 12 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1gibA7 ARG 13 H 0.00 0.19 0.19 -0.55 8.46 8.28 1gibA7 ARG 13 HA 0.00 0.16 0.37 -0.75 4.34 4.12 1gibA7 ARG 13 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 1gibA7 ARG 13 HB3 0.00 0.05 0.14 -0.04 1.80 1.95 1gibA7 ARG 13 HG2 0.00 -0.09 0.09 -0.04 1.67 1.63 1gibA7 ARG 13 HG3 0.00 0.04 -0.24 -0.04 1.67 1.43 1gibA7 ARG 13 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1gibA7 ARG 13 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1gibA7 ARG 14 H 0.00 -0.06 -0.54 -0.55 8.46 7.30 1gibA7 ARG 14 HA 0.00 0.15 0.51 -0.75 4.34 4.24 1gibA7 ARG 14 HB2 0.00 -0.03 0.00 -0.04 1.90 1.83 1gibA7 ARG 14 HB3 0.00 0.05 -0.02 -0.04 1.80 1.79 1gibA7 ARG 14 HG2 0.00 0.05 -0.03 -0.04 1.67 1.64 1gibA7 ARG 14 HG3 0.00 -0.09 -0.01 -0.04 1.67 1.52 1gibA7 ARG 14 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1gibA7 ARG 14 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 1gibA7 CYS 15 H 0.00 0.08 -0.27 -0.55 8.50 7.77 1gibA7 CYS 15 HA 0.00 0.03 0.42 -0.75 4.58 4.28 1gibA7 CYS 15 HB2 0.00 0.16 -0.01 -0.04 2.97 3.08 1gibA7 CYS 15 HB3 0.00 -0.06 -0.02 -0.04 2.97 2.85 1gibA7 LYS 16 H 0.00 0.34 -0.20 -0.55 8.42 8.01 1gibA7 LYS 16 HA 0.00 0.13 0.07 -0.75 4.32 3.77 1gibA7 LYS 16 HB2 0.00 0.11 -0.00 -0.04 1.87 1.93 1gibA7 LYS 16 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 1gibA7 LYS 16 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 1gibA7 LYS 16 HG3 0.00 0.08 -0.02 -0.04 1.46 1.48 1gibA7 LYS 16 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1gibA7 LYS 16 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1gibA7 LYS 16 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1gibA7 LYS 16 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 1gibA7 MET 18 H 0.00 0.28 -0.14 -0.55 8.47 8.06 1gibA7 MET 18 HA 0.00 -0.14 0.36 -0.75 4.52 3.99 1gibA7 MET 18 HB2 0.00 0.22 0.09 -0.04 2.15 2.42 1gibA7 MET 18 HB3 0.00 -0.19 -0.00 -0.04 2.03 1.79 1gibA7 MET 18 HG2 0.00 -0.06 0.11 -0.04 2.63 2.64 1gibA7 MET 18 HG3 0.00 0.33 0.17 -0.04 2.56 3.02 1gibA7 MET 18 HE3 0.00 0.01 -0.12 -0.04 2.10 1.95 1gibA7 LYS 19 H 0.00 0.12 0.15 -0.55 8.42 8.13 1gibA7 LYS 19 HA 0.00 0.09 0.39 -0.75 4.32 4.05 1gibA7 LYS 19 HB2 0.00 0.00 0.16 -0.04 1.87 2.00 1gibA7 LYS 19 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1gibA7 LYS 19 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 1gibA7 LYS 19 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1gibA7 LYS 19 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.58 1gibA7 LYS 19 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1gibA7 LYS 19 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1gibA7 LYS 19 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1gibA7 CYS 20 H 0.00 0.01 -0.32 -0.55 8.50 7.65 1gibA7 CYS 20 HA 0.00 0.05 0.30 -0.75 4.58 4.18 1gibA7 CYS 20 HB2 0.00 0.02 0.09 -0.04 2.97 3.03 1gibA7 CYS 20 HB3 0.00 -0.07 0.05 -0.04 2.97 2.90 1gibA7 CYS 21 H 0.00 0.37 -0.56 -0.55 8.50 7.76 1gibA7 CYS 21 HA 0.00 0.09 0.77 -0.75 4.58 4.68 1gibA7 CYS 21 HB2 0.00 0.26 -0.21 -0.04 2.97 2.98 1gibA7 CYS 21 HB3 0.00 0.02 -0.15 -0.04 2.97 2.80 1gibA7 ALA 22 H 0.00 0.40 0.10 -0.55 8.40 8.35 1gibA7 ALA 22 HA 0.00 0.08 0.24 -0.75 4.34 3.91 1gibA7 ALA 22 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36