============================================================================= 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 ============================================================================= 2j6fC1 PRO 905 HA 0.00 -0.06 0.21 -0.51 4.44 4.08 2j6fC1 PRO 905 HB2 0.00 0.06 -0.08 -0.04 2.28 2.22 2j6fC1 PRO 905 HB3 0.00 -0.03 0.05 -0.04 2.02 1.99 2j6fC1 PRO 905 HG2 0.00 -0.02 0.02 -0.04 2.03 1.98 2j6fC1 PRO 905 HG3 0.00 -0.03 0.04 -0.04 2.03 1.99 2j6fC1 PRO 905 HD2 0.00 -0.01 0.04 -0.04 3.68 3.67 2j6fC1 PRO 905 HD3 0.00 -0.04 0.03 -0.04 3.65 3.60 2j6fC1 PRO 906 HA 0.00 0.05 0.53 -0.51 4.44 4.51 2j6fC1 PRO 906 HB2 0.00 0.06 -0.08 -0.04 2.28 2.22 2j6fC1 PRO 906 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2j6fC1 PRO 906 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2j6fC1 PRO 906 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2j6fC1 PRO 906 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2j6fC1 PRO 906 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 2j6fC1 LYS 907 H 0.00 0.14 0.20 -0.55 8.42 8.20 2j6fC1 LYS 907 HA 0.00 0.19 0.88 -0.75 4.32 4.64 2j6fC1 LYS 907 HB2 0.00 -0.04 0.12 -0.04 1.87 1.90 2j6fC1 LYS 907 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 2j6fC1 LYS 907 HG2 0.00 0.05 -0.07 -0.04 1.46 1.40 2j6fC1 LYS 907 HG3 0.00 0.00 -0.06 -0.04 1.46 1.36 2j6fC1 LYS 907 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 2j6fC1 LYS 907 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2j6fC1 LYS 907 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2j6fC1 LYS 907 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 2j6fC1 PRO 908 HA 0.00 0.10 0.59 -0.51 4.44 4.62 2j6fC1 PRO 908 HB2 0.00 0.01 -0.10 -0.04 2.28 2.15 2j6fC1 PRO 908 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2j6fC1 PRO 908 HG2 0.00 0.01 -0.07 -0.04 2.03 1.94 2j6fC1 PRO 908 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2j6fC1 PRO 908 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2j6fC1 PRO 908 HD3 0.00 0.18 0.09 -0.04 3.65 3.88 2j6fC1 ARG 909 H 0.00 0.12 0.04 -0.55 8.46 8.07 2j6fC1 ARG 909 HA 0.00 0.21 0.78 -0.75 4.34 4.58 2j6fC1 ARG 909 HB2 0.00 -0.05 0.19 -0.04 1.90 2.00 2j6fC1 ARG 909 HB3 0.00 0.04 0.09 -0.04 1.80 1.88 2j6fC1 ARG 909 HG2 0.00 0.07 -0.02 -0.04 1.67 1.68 2j6fC1 ARG 909 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.53 2j6fC1 ARG 909 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2j6fC1 ARG 909 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 2j6fC1 PRO 910 HA 0.00 -0.02 0.22 -0.51 4.44 4.13 2j6fC1 PRO 910 HB2 0.00 0.05 -0.11 -0.04 2.28 2.19 2j6fC1 PRO 910 HB3 0.00 0.01 0.04 -0.04 2.02 2.04 2j6fC1 PRO 910 HG2 0.00 0.00 0.00 -0.04 2.03 2.00 2j6fC1 PRO 910 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 2j6fC1 PRO 910 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 2j6fC1 PRO 910 HD3 0.00 0.24 -0.18 -0.04 3.65 3.67 2j6fC1 ARG 911 H 0.00 0.11 0.18 -0.55 8.46 8.19 2j6fC1 ARG 911 HA 0.00 0.17 0.82 -0.75 4.34 4.58 2j6fC1 ARG 911 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2j6fC1 ARG 911 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 2j6fC1 ARG 911 HG2 0.00 0.11 -0.06 -0.04 1.67 1.68 2j6fC1 ARG 911 HG3 0.00 -0.04 0.02 -0.04 1.67 1.62 2j6fC1 ARG 911 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2j6fC1 ARG 911 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2j6fC1 ARG 912 H 0.00 0.18 0.06 -0.55 8.46 8.14 2j6fC1 ARG 912 HA 0.00 0.16 0.43 -0.75 4.34 4.18 2j6fC1 ARG 912 HB2 0.00 0.00 0.08 -0.04 1.90 1.94 2j6fC1 ARG 912 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 2j6fC1 ARG 912 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 2j6fC1 ARG 912 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 2j6fC1 ARG 912 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2j6fC1 ARG 912 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20