============================================================================= 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 ============================================================================= 1gibA12 ARG 1 HA 0.00 -0.11 0.22 -0.75 4.34 3.69 1gibA12 ARG 1 HB2 0.00 0.00 0.06 -0.04 1.90 1.92 1gibA12 ARG 1 HB3 0.00 -0.02 0.03 -0.04 1.80 1.78 1gibA12 ARG 1 HG2 0.00 0.01 -0.20 -0.04 1.67 1.44 1gibA12 ARG 1 HG3 0.00 -0.11 0.07 -0.04 1.67 1.59 1gibA12 ARG 1 HD2 0.00 0.08 0.01 -0.04 3.22 3.27 1gibA12 ARG 1 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1gibA12 ASP 2 H 0.00 0.05 0.08 -0.55 8.40 7.98 1gibA12 ASP 2 HA 0.00 0.26 0.79 -0.75 4.63 4.92 1gibA12 ASP 2 HB2 0.00 -0.11 0.01 -0.04 2.71 2.56 1gibA12 ASP 2 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 1gibA12 CYS 3 H 0.00 0.18 0.13 -0.55 8.50 8.27 1gibA12 CYS 3 HA 0.00 0.04 0.47 -0.75 4.58 4.34 1gibA12 CYS 3 HB2 0.00 0.00 0.16 -0.04 2.97 3.10 1gibA12 CYS 3 HB3 0.00 0.08 -0.04 -0.04 2.97 2.96 1gibA12 CYS 4 H 0.00 0.08 -0.05 -0.55 8.50 7.98 1gibA12 CYS 4 HA 0.00 0.19 0.46 -0.75 4.58 4.48 1gibA12 CYS 4 HB2 0.00 0.01 0.01 -0.04 2.97 2.95 1gibA12 CYS 4 HB3 0.00 0.09 0.14 -0.04 2.97 3.16 1gibA12 THR 5 H 0.00 0.10 -0.86 -0.55 8.28 6.98 1gibA12 THR 5 HA 0.00 0.13 0.25 -0.75 4.39 4.01 1gibA12 THR 5 HB 0.00 0.23 0.09 -0.04 4.32 4.60 1gibA12 THR 5 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 1gibA12 ARG 8 H 0.00 0.06 0.02 -0.55 8.46 7.99 1gibA12 ARG 8 HA 0.00 -0.05 -1.71 -0.75 4.34 1.83 1gibA12 ARG 8 HB2 0.00 0.01 -0.05 -0.04 1.90 1.81 1gibA12 ARG 8 HB3 0.00 -0.07 -0.19 -0.04 1.80 1.50 1gibA12 ARG 8 HG2 0.00 0.02 -0.13 -0.04 1.67 1.52 1gibA12 ARG 8 HG3 0.00 -0.02 0.08 -0.04 1.67 1.68 1gibA12 ARG 8 HD2 0.00 0.18 0.02 -0.04 3.22 3.38 1gibA12 ARG 8 HD3 0.00 -0.20 -0.03 -0.04 3.22 2.95 1gibA12 LYS 9 H 0.00 0.46 0.06 -0.55 8.42 8.38 1gibA12 LYS 9 HA 0.00 0.17 0.61 -0.75 4.32 4.34 1gibA12 LYS 9 HB2 0.00 0.18 0.17 -0.04 1.87 2.18 1gibA12 LYS 9 HB3 0.00 -0.24 0.23 -0.04 1.79 1.74 1gibA12 LYS 9 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 1gibA12 LYS 9 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1gibA12 LYS 9 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1gibA12 LYS 9 HD3 0.00 0.09 0.02 -0.04 1.68 1.74 1gibA12 LYS 9 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1gibA12 LYS 9 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1gibA12 CYS 10 H 0.00 0.14 0.10 -0.55 8.50 8.20 1gibA12 CYS 10 HA 0.00 -0.07 0.17 -0.75 4.58 3.93 1gibA12 CYS 10 HB2 0.00 0.25 -0.24 -0.04 2.97 2.94 1gibA12 CYS 10 HB3 0.00 0.02 -0.00 -0.04 2.97 2.95 1gibA12 LYS 11 H 0.00 -0.08 -0.90 -0.55 8.42 6.89 1gibA12 LYS 11 HA 0.00 0.18 0.48 -0.75 4.32 4.23 1gibA12 LYS 11 HB2 0.00 0.14 0.01 -0.04 1.87 1.98 1gibA12 LYS 11 HB3 0.00 -0.09 -0.05 -0.04 1.79 1.61 1gibA12 LYS 11 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.33 1gibA12 LYS 11 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 1gibA12 LYS 11 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1gibA12 LYS 11 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1gibA12 LYS 11 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1gibA12 LYS 11 HE3 0.00 0.08 0.02 -0.04 2.99 3.05 1gibA12 ASP 12 H 0.00 -0.05 -0.11 -0.55 8.40 7.69 1gibA12 ASP 12 HA 0.00 0.13 0.47 -0.75 4.63 4.47 1gibA12 ASP 12 HB2 0.00 -0.07 0.10 -0.04 2.71 2.70 1gibA12 ASP 12 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 1gibA12 ARG 13 H 0.00 0.22 0.18 -0.55 8.46 8.30 1gibA12 ARG 13 HA 0.00 0.16 0.32 -0.75 4.34 4.07 1gibA12 ARG 13 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 1gibA12 ARG 13 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 1gibA12 ARG 13 HG2 0.00 -0.01 0.11 -0.04 1.67 1.73 1gibA12 ARG 13 HG3 0.00 0.07 0.06 -0.04 1.67 1.76 1gibA12 ARG 13 HD2 0.00 0.03 0.03 -0.04 3.22 3.23 1gibA12 ARG 13 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 1gibA12 ARG 14 H 0.00 -0.03 -0.73 -0.55 8.46 7.15 1gibA12 ARG 14 HA 0.00 0.14 0.43 -0.75 4.34 4.16 1gibA12 ARG 14 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 1gibA12 ARG 14 HB3 0.00 -0.03 -0.05 -0.04 1.80 1.68 1gibA12 ARG 14 HG2 0.00 -0.00 -0.00 -0.04 1.67 1.62 1gibA12 ARG 14 HG3 0.00 0.04 0.06 -0.04 1.67 1.72 1gibA12 ARG 14 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 1gibA12 ARG 14 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1gibA12 CYS 15 H 0.00 0.41 -0.23 -0.55 8.50 8.13 1gibA12 CYS 15 HA 0.00 0.07 0.60 -0.75 4.58 4.49 1gibA12 CYS 15 HB2 0.00 0.12 -0.13 -0.04 2.97 2.92 1gibA12 CYS 15 HB3 0.00 -0.09 0.01 -0.04 2.97 2.85 1gibA12 LYS 16 H 0.00 0.12 -0.50 -0.55 8.42 7.49 1gibA12 LYS 16 HA 0.00 0.11 0.11 -0.75 4.32 3.79 1gibA12 LYS 16 HB2 0.00 0.25 0.09 -0.04 1.87 2.17 1gibA12 LYS 16 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1gibA12 LYS 16 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 1gibA12 LYS 16 HG3 0.00 -0.05 0.02 -0.04 1.46 1.38 1gibA12 LYS 16 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1gibA12 LYS 16 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1gibA12 LYS 16 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1gibA12 LYS 16 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1gibA12 MET 18 H 0.00 0.14 -0.15 -0.55 8.47 7.91 1gibA12 MET 18 HA 0.00 -0.11 0.33 -0.75 4.52 3.99 1gibA12 MET 18 HB2 0.00 0.17 0.12 -0.04 2.15 2.41 1gibA12 MET 18 HB3 0.00 -0.18 -0.05 -0.04 2.03 1.76 1gibA12 MET 18 HG2 0.00 0.05 0.12 -0.04 2.63 2.76 1gibA12 MET 18 HG3 0.00 0.03 0.08 -0.04 2.56 2.64 1gibA12 MET 18 HE3 0.00 -0.03 0.08 -0.04 2.10 2.11 1gibA12 LYS 19 H 0.00 0.15 0.14 -0.55 8.42 8.15 1gibA12 LYS 19 HA 0.00 0.07 0.39 -0.75 4.32 4.03 1gibA12 LYS 19 HB2 0.00 0.08 0.03 -0.04 1.87 1.94 1gibA12 LYS 19 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 1gibA12 LYS 19 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 1gibA12 LYS 19 HG3 0.00 -0.21 0.12 -0.04 1.46 1.33 1gibA12 LYS 19 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 1gibA12 LYS 19 HD3 0.00 0.09 -0.30 -0.04 1.68 1.44 1gibA12 LYS 19 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1gibA12 LYS 19 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1gibA12 CYS 20 H 0.00 0.01 -0.25 -0.55 8.50 7.71 1gibA12 CYS 20 HA 0.00 0.10 0.34 -0.75 4.58 4.26 1gibA12 CYS 20 HB2 0.00 0.07 0.11 -0.04 2.97 3.11 1gibA12 CYS 20 HB3 0.00 -0.07 0.07 -0.04 2.97 2.94 1gibA12 CYS 21 H 0.00 0.27 -0.51 -0.55 8.50 7.71 1gibA12 CYS 21 HA 0.00 0.15 0.79 -0.75 4.58 4.77 1gibA12 CYS 21 HB2 0.00 0.26 -0.04 -0.04 2.97 3.14 1gibA12 CYS 21 HB3 0.00 0.01 -0.10 -0.04 2.97 2.84 1gibA12 ALA 22 H 0.00 0.41 0.10 -0.55 8.40 8.37 1gibA12 ALA 22 HA 0.00 0.16 0.60 -0.75 4.34 4.34 1gibA12 ALA 22 HB3 0.00 0.03 0.13 -0.04 1.41 1.53