============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -10.296 0.812 -9.687 -99.200 -91.000 HIS 19 0.900 -20.032 -0.928 -3.758 -99.200 -91.000 HIS 23 0.900 -20.470 -4.427 0.530 -99.200 -91.000 TYR 29 0.840 -32.392 4.806 3.638 -99.200 -91.000 HIS 30 0.900 -30.486 -0.961 9.058 -99.200 -91.000 TYR 33 0.840 -41.426 -7.841 5.913 -99.200 -91.000 PHE 36 1.000 -27.922 -6.599 1.756 -99.200 -91.000 PHE 38 1.000 -31.497 -2.787 0.944 -99.200 -91.000 HIS 47 0.900 -35.491 -6.754 0.179 -99.200 -91.000 HIS 53 0.900 -39.152 -10.203 2.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bboA9 LYS 1 HA -0.44 -0.00 0.18 -0.75 4.32 3.31 1bboA9 LYS 1 HB2 -0.04 -0.10 0.09 -0.04 1.87 1.78 1bboA9 LYS 1 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1bboA9 LYS 1 HG2 -0.03 0.02 0.01 -0.04 1.46 1.41 1bboA9 LYS 1 HG3 -0.08 0.02 0.03 -0.04 1.46 1.39 1bboA9 LYS 1 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1bboA9 LYS 1 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1bboA9 LYS 1 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1bboA9 LYS 1 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1bboA9 TYR 2 H -0.02 0.13 -0.01 -0.55 8.29 7.85 1bboA9 TYR 2 HA -0.01 0.14 0.55 -0.75 4.56 4.49 1bboA9 TYR 2 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.05 1bboA9 TYR 2 HB3 -0.01 -0.06 0.19 -0.04 2.98 3.06 1bboA9 TYR 2 HD2 0.00 -0.06 -0.12 -0.04 7.15 6.93 1bboA9 TYR 2 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 1bboA9 ILE 3 H -0.02 0.22 -0.06 -0.55 8.25 7.85 1bboA9 ILE 3 HA 0.00 0.45 0.80 -0.75 4.18 4.68 1bboA9 ILE 3 HB -0.01 -0.00 0.09 -0.04 1.89 1.92 1bboA9 ILE 3 HG12 0.01 0.06 -0.07 -0.04 1.49 1.44 1bboA9 ILE 3 HG13 0.03 0.02 -0.25 -0.04 1.21 0.96 1bboA9 ILE 3 HG23 -0.00 0.06 -0.23 -0.04 0.93 0.72 1bboA9 ILE 3 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.78 1bboA9 CYS 4 H -0.07 0.43 0.03 -0.55 8.50 8.34 1bboA9 CYS 4 HA -0.00 0.04 0.34 -0.75 4.58 4.21 1bboA9 CYS 4 HB2 -0.18 0.15 0.13 -0.04 2.97 3.03 1bboA9 CYS 4 HB3 -0.09 -0.30 0.26 -0.04 2.97 2.80 1bboA9 GLU 5 H -0.01 0.12 0.20 -0.55 8.60 8.37 1bboA9 GLU 5 HA -0.01 0.14 0.33 -0.75 4.29 3.99 1bboA9 GLU 5 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1bboA9 GLU 5 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1bboA9 GLU 5 HG2 -0.01 0.04 0.07 -0.04 2.34 2.39 1bboA9 GLU 5 HG3 -0.02 0.01 0.09 -0.04 2.34 2.39 1bboA9 GLU 6 H -0.01 -0.14 -0.53 -0.55 8.60 7.37 1bboA9 GLU 6 HA 0.00 0.22 0.69 -0.75 4.29 4.44 1bboA9 GLU 6 HB2 -0.17 0.01 0.04 -0.04 2.09 1.93 1bboA9 GLU 6 HB3 -0.04 -0.20 0.13 -0.04 1.99 1.84 1bboA9 GLU 6 HG2 0.09 0.02 -0.16 -0.04 2.34 2.26 1bboA9 GLU 6 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1bboA9 CYS 7 H 0.17 -0.04 0.03 -0.55 8.50 8.11 1bboA9 CYS 7 HA 0.11 0.16 0.51 -0.75 4.58 4.61 1bboA9 CYS 7 HB2 0.17 -0.24 0.12 -0.04 2.97 2.98 1bboA9 CYS 7 HB3 0.17 0.05 0.04 -0.04 2.97 3.20 1bboA9 GLY 8 H 0.04 -0.10 0.02 -0.55 8.43 7.84 1bboA9 GLY 8 HA2 0.00 0.19 0.08 -0.51 4.01 3.77 1bboA9 GLY 8 HA3 0.02 0.21 0.69 -0.51 4.01 4.42 1bboA9 ILE 9 H -0.05 -0.12 0.04 -0.55 8.25 7.57 1bboA9 ILE 9 HA -0.01 0.06 0.38 -0.75 4.18 3.86 1bboA9 ILE 9 HB -0.11 -0.02 0.13 -0.04 1.89 1.86 1bboA9 ILE 9 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 1bboA9 ILE 9 HG13 0.03 0.03 0.05 -0.04 1.21 1.27 1bboA9 ILE 9 HG23 -0.61 -0.05 0.06 -0.04 0.93 0.29 1bboA9 ILE 9 HD13 0.18 0.00 0.00 -0.04 0.88 1.02 1bboA9 ARG 10 H -0.00 0.13 0.18 -0.55 8.46 8.21 1bboA9 ARG 10 HA 0.02 0.32 0.70 -0.75 4.34 4.63 1bboA9 ARG 10 HB2 0.01 0.11 0.05 -0.04 1.90 2.03 1bboA9 ARG 10 HB3 0.01 -0.03 0.14 -0.04 1.80 1.87 1bboA9 ARG 10 HG2 0.03 -0.05 -0.11 -0.04 1.67 1.50 1bboA9 ARG 10 HG3 0.04 0.02 -0.01 -0.04 1.67 1.68 1bboA9 ARG 10 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1bboA9 ARG 10 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1bboA9 LYS 12 H -0.03 0.12 0.08 -0.55 8.42 8.04 1bboA9 LYS 12 HA -0.01 -0.03 0.18 -0.75 4.32 3.71 1bboA9 LYS 12 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.82 1bboA9 LYS 12 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 1bboA9 LYS 12 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1bboA9 LYS 12 HG3 -0.00 0.03 -0.07 -0.04 1.46 1.37 1bboA9 LYS 12 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1bboA9 LYS 12 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1bboA9 LYS 12 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1bboA9 LYS 12 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1bboA9 LYS 13 H -0.24 0.23 0.15 -0.55 8.42 8.01 1bboA9 LYS 13 HA -0.34 0.27 0.84 -0.75 4.32 4.34 1bboA9 LYS 13 HB2 -0.11 -0.04 -0.01 -0.04 1.87 1.67 1bboA9 LYS 13 HB3 -0.12 -0.09 -0.01 -0.04 1.79 1.52 1bboA9 LYS 13 HG2 -0.09 0.04 0.06 -0.04 1.46 1.42 1bboA9 LYS 13 HG3 -0.10 0.13 -0.49 -0.04 1.46 0.95 1bboA9 LYS 13 HD2 -0.04 0.05 -0.04 -0.04 1.69 1.61 1bboA9 LYS 13 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.49 1bboA9 LYS 13 HE2 -0.05 -0.08 -0.05 -0.04 2.99 2.77 1bboA9 LYS 13 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1bboA9 PRO 14 HA -0.11 0.13 0.49 -0.51 4.44 4.45 1bboA9 PRO 14 HB2 0.00 0.04 0.10 -0.04 2.28 2.39 1bboA9 PRO 14 HB3 0.06 0.13 0.12 -0.04 2.02 2.30 1bboA9 PRO 14 HG2 -0.04 0.01 0.17 -0.04 2.03 2.12 1bboA9 PRO 14 HG3 -0.01 0.14 0.12 -0.04 2.03 2.24 1bboA9 PRO 14 HD2 -0.14 0.12 0.25 -0.04 3.68 3.87 1bboA9 PRO 14 HD3 -0.25 0.25 0.19 -0.04 3.65 3.80 1bboA9 SER 15 H -0.04 0.22 0.08 -0.55 8.46 8.17 1bboA9 SER 15 HA 0.00 0.06 0.32 -0.75 4.49 4.12 1bboA9 SER 15 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1bboA9 SER 15 HB3 -0.02 0.03 0.12 -0.04 3.93 4.03 1bboA9 MET 16 H -0.06 -0.03 -0.91 -0.55 8.47 6.93 1bboA9 MET 16 HA 0.01 0.09 0.48 -0.75 4.52 4.34 1bboA9 MET 16 HB2 -0.07 0.06 0.04 -0.04 2.15 2.15 1bboA9 MET 16 HB3 -0.01 0.03 -0.06 -0.04 2.03 1.94 1bboA9 MET 16 HG2 -0.03 -0.07 -0.09 -0.04 2.63 2.39 1bboA9 MET 16 HG3 -0.03 0.02 -0.04 -0.04 2.56 2.47 1bboA9 MET 16 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1bboA9 LEU 17 H -0.04 0.42 0.19 -0.55 8.37 8.39 1bboA9 LEU 17 HA 0.08 0.01 0.49 -0.75 4.35 4.17 1bboA9 LEU 17 HB2 0.07 0.11 0.24 -0.04 1.64 2.01 1bboA9 LEU 17 HB3 0.16 -0.05 0.21 -0.04 1.64 1.91 1bboA9 LEU 17 HG 0.21 0.01 -0.02 -0.04 1.64 1.80 1bboA9 LEU 17 HD13 0.12 -0.04 -0.18 -0.04 0.93 0.78 1bboA9 LEU 17 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 1bboA9 LYS 18 H 0.06 0.53 0.05 -0.55 8.42 8.50 1bboA9 LYS 18 HA 0.08 0.01 0.28 -0.75 4.32 3.94 1bboA9 LYS 18 HB2 0.03 0.00 -0.16 -0.04 1.87 1.70 1bboA9 LYS 18 HB3 0.04 0.03 -0.10 -0.04 1.79 1.72 1bboA9 LYS 18 HG2 0.07 0.04 -0.01 -0.04 1.46 1.52 1bboA9 LYS 18 HG3 0.06 -0.06 -0.12 -0.04 1.46 1.30 1bboA9 LYS 18 HD2 0.05 0.01 -0.05 -0.04 1.69 1.65 1bboA9 LYS 18 HD3 0.02 -0.07 -0.18 -0.04 1.68 1.41 1bboA9 LYS 18 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1bboA9 LYS 18 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1bboA9 LYS 19 H 0.05 0.38 -0.43 -0.55 8.42 7.87 1bboA9 LYS 19 HA 0.03 0.00 0.41 -0.75 4.32 4.01 1bboA9 LYS 19 HB2 0.04 0.18 0.19 -0.04 1.87 2.24 1bboA9 LYS 19 HB3 0.02 -0.07 0.05 -0.04 1.79 1.75 1bboA9 LYS 19 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1bboA9 LYS 19 HG3 0.02 -0.01 0.12 -0.04 1.46 1.55 1bboA9 LYS 19 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 1bboA9 LYS 19 HD3 0.01 0.09 0.04 -0.04 1.68 1.79 1bboA9 LYS 19 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1bboA9 LYS 19 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1bboA9 HIS 20 H 0.14 0.45 -0.17 -0.55 8.41 8.29 1bboA9 HIS 20 HA 0.01 -0.03 0.46 -0.75 4.63 4.32 1bboA9 HIS 20 HB2 0.04 0.04 0.18 -0.04 3.26 3.47 1bboA9 HIS 20 HB3 0.06 0.07 0.30 -0.04 3.20 3.59 1bboA9 HIS 20 HD2 0.18 0.04 -0.48 -0.04 6.97 6.66 1bboA9 HIS 20 HE1 0.08 -0.01 0.03 -0.04 7.75 7.81 1bboA9 ILE 21 H 0.23 0.73 -0.02 -0.55 8.25 8.63 1bboA9 ILE 21 HA 0.39 -0.05 0.36 -0.75 4.18 4.13 1bboA9 ILE 21 HB 0.15 -0.01 0.03 -0.04 1.89 2.02 1bboA9 ILE 21 HG12 0.07 0.01 -0.01 -0.04 1.49 1.52 1bboA9 ILE 21 HG13 0.10 0.03 0.05 -0.04 1.21 1.35 1bboA9 ILE 21 HG23 0.08 0.05 -0.12 -0.04 0.93 0.89 1bboA9 ILE 21 HD13 0.12 -0.02 0.03 -0.04 0.88 0.96 1bboA9 ARG 22 H 0.07 0.37 -0.58 -0.55 8.46 7.76 1bboA9 ARG 22 HA 0.04 0.05 0.45 -0.75 4.34 4.13 1bboA9 ARG 22 HB2 0.01 0.24 0.19 -0.04 1.90 2.30 1bboA9 ARG 22 HB3 0.00 -0.09 0.05 -0.04 1.80 1.72 1bboA9 ARG 22 HG2 0.03 -0.05 -0.00 -0.04 1.67 1.61 1bboA9 ARG 22 HG3 0.04 0.26 0.06 -0.04 1.67 1.99 1bboA9 ARG 22 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1bboA9 ARG 22 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1bboA9 THR 23 H -0.08 0.47 -0.11 -0.55 8.28 8.02 1bboA9 THR 23 HA -0.12 -0.04 0.35 -0.75 4.39 3.83 1bboA9 THR 23 HB -0.53 0.03 0.05 -0.04 4.32 3.84 1bboA9 THR 23 HG23 -0.18 -0.04 0.07 -0.04 1.22 1.03 1bboA9 HIS 24 H -0.02 0.30 -0.91 -0.55 8.41 7.24 1bboA9 HIS 24 HA -0.09 0.07 0.50 -0.75 4.63 4.35 1bboA9 HIS 24 HB2 -0.00 0.25 0.11 -0.04 3.26 3.59 1bboA9 HIS 24 HB3 -0.02 -0.03 0.20 -0.04 3.20 3.31 1bboA9 HIS 24 HD2 0.10 0.05 0.02 -0.04 6.97 7.09 1bboA9 HIS 24 HE1 0.13 -0.02 -0.01 -0.04 7.75 7.81 1bboA9 THR 25 H -0.03 0.28 -0.82 -0.55 8.28 7.16 1bboA9 THR 25 HA 0.01 0.12 0.68 -0.75 4.39 4.44 1bboA9 THR 25 HB -0.01 -0.05 0.12 -0.04 4.32 4.35 1bboA9 THR 25 HG23 0.01 -0.05 0.07 -0.04 1.22 1.21 1bboA9 ASP 26 H -0.03 0.07 0.10 -0.55 8.40 8.00 1bboA9 ASP 26 HA -0.04 0.19 0.49 -0.75 4.63 4.52 1bboA9 ASP 26 HB2 -0.02 -0.04 -0.02 -0.04 2.71 2.59 1bboA9 ASP 26 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1bboA9 VAL 27 H -0.05 0.14 0.04 -0.55 8.24 7.81 1bboA9 VAL 27 HA -0.03 0.22 0.77 -0.75 4.13 4.33 1bboA9 VAL 27 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1bboA9 VAL 27 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 1bboA9 VAL 27 HG23 -0.03 0.00 0.14 -0.04 0.95 1.02 1bboA9 ARG 28 H -0.05 0.18 -0.65 -0.55 8.46 7.40 1bboA9 ARG 28 HA -0.07 0.16 0.75 -0.75 4.34 4.42 1bboA9 ARG 28 HB2 -0.13 0.01 -0.09 -0.04 1.90 1.65 1bboA9 ARG 28 HB3 -0.20 0.01 -0.33 -0.04 1.80 1.24 1bboA9 ARG 28 HG2 -0.12 -0.24 -0.56 -0.04 1.67 0.72 1bboA9 ARG 28 HG3 -0.12 -0.04 -0.45 -0.04 1.67 1.02 1bboA9 ARG 28 HD2 -0.37 0.13 -0.15 -0.04 3.22 2.79 1bboA9 ARG 28 HD3 -0.27 0.04 -0.07 -0.04 3.22 2.88 1bboA9 PRO 29 HA -0.09 0.08 0.31 -0.51 4.44 4.24 1bboA9 PRO 29 HB2 -0.53 -0.01 -0.09 -0.04 2.28 1.61 1bboA9 PRO 29 HB3 -0.18 0.02 0.05 -0.04 2.02 1.87 1bboA9 PRO 29 HG2 -0.32 0.00 0.04 -0.04 2.03 1.72 1bboA9 PRO 29 HG3 -0.14 0.03 0.01 -0.04 2.03 1.88 1bboA9 PRO 29 HD2 -0.11 0.13 0.22 -0.04 3.68 3.88 1bboA9 PRO 29 HD3 -0.09 0.18 -0.40 -0.04 3.65 3.30 1bboA9 TYR 30 H -0.27 0.20 -0.26 -0.55 8.29 7.41 1bboA9 TYR 30 HA -0.03 0.04 0.46 -0.75 4.56 4.27 1bboA9 TYR 30 HB2 0.10 0.07 0.05 -0.04 3.06 3.24 1bboA9 TYR 30 HB3 0.12 -0.04 -0.09 -0.04 2.98 2.92 1bboA9 TYR 30 HD2 0.02 0.09 -0.32 -0.04 7.15 6.89 1bboA9 TYR 30 HE2 0.00 0.10 -0.09 -0.04 6.85 6.82 1bboA9 HIS 31 H 0.14 0.19 0.21 -0.55 8.41 8.41 1bboA9 HIS 31 HA 0.15 0.21 0.95 -0.75 4.63 5.18 1bboA9 HIS 31 HB2 0.06 -0.06 0.02 -0.04 3.26 3.24 1bboA9 HIS 31 HB3 0.05 0.11 -0.08 -0.04 3.20 3.24 1bboA9 HIS 31 HD2 -0.07 0.04 -0.19 -0.04 6.97 6.70 1bboA9 HIS 31 HE1 -0.06 -0.16 -0.08 -0.04 7.75 7.42 1bboA9 CYS 32 H 0.32 0.41 0.03 -0.55 8.50 8.72 1bboA9 CYS 32 HA 0.36 0.01 0.41 -0.75 4.58 4.60 1bboA9 CYS 32 HB2 0.50 0.02 0.02 -0.04 2.97 3.47 1bboA9 CYS 32 HB3 0.32 0.02 -0.06 -0.04 2.97 3.21 1bboA9 THR 33 H 0.29 0.09 0.17 -0.55 8.28 8.28 1bboA9 THR 33 HA 0.02 0.13 0.40 -0.75 4.39 4.18 1bboA9 THR 33 HB -0.33 -0.01 0.04 -0.04 4.32 3.98 1bboA9 THR 33 HG23 -0.15 0.00 0.07 -0.04 1.22 1.10 1bboA9 TYR 34 H 0.46 -0.13 -0.32 -0.55 8.29 7.74 1bboA9 TYR 34 HA -0.04 0.18 0.78 -0.75 4.56 4.73 1bboA9 TYR 34 HB2 -0.38 -0.21 0.18 -0.04 3.06 2.61 1bboA9 TYR 34 HB3 -0.41 0.02 0.04 -0.04 2.98 2.58 1bboA9 TYR 34 HD2 0.04 -0.08 0.04 -0.04 7.15 7.11 1bboA9 TYR 34 HE2 0.07 -0.05 0.02 -0.04 6.85 6.85 1bboA9 CYS 35 H 0.29 -0.05 0.03 -0.55 8.50 8.23 1bboA9 CYS 35 HA 0.11 0.09 0.33 -0.75 4.58 4.35 1bboA9 CYS 35 HB2 0.23 -0.00 0.09 -0.04 2.97 3.25 1bboA9 CYS 35 HB3 0.16 -0.13 0.25 -0.04 2.97 3.20 1bboA9 ASN 36 H 0.13 -0.03 0.19 -0.55 8.53 8.28 1bboA9 ASN 36 HA 0.06 0.32 0.79 -0.75 4.76 5.17 1bboA9 ASN 36 HB2 0.03 0.07 -0.06 -0.04 2.88 2.89 1bboA9 ASN 36 HB3 0.06 -0.07 0.02 -0.04 2.79 2.76 1bboA9 ASN 36 HD21 -0.02 0.09 0.08 -0.04 7.03 7.14 1bboA9 ASN 36 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.66 1bboA9 PHE 37 H 0.19 -0.17 0.12 -0.55 8.34 7.93 1bboA9 PHE 37 HA -0.11 0.13 0.49 -0.75 4.62 4.37 1bboA9 PHE 37 HB2 -0.10 -0.06 0.14 -0.04 3.15 3.09 1bboA9 PHE 37 HB3 -0.28 -0.03 -0.03 -0.04 3.06 2.67 1bboA9 PHE 37 HD2 -0.74 -0.03 -0.09 -0.04 7.28 6.37 1bboA9 PHE 37 HE2 -0.17 -0.02 -0.01 -0.04 7.38 7.14 1bboA9 PHE 37 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 1bboA9 SER 38 H -1.35 0.17 0.20 -0.55 8.46 6.93 1bboA9 SER 38 HA -0.26 0.21 0.95 -0.75 4.49 4.63 1bboA9 SER 38 HB2 0.09 0.03 -0.21 -0.04 3.95 3.82 1bboA9 SER 38 HB3 -0.27 -0.11 -0.03 -0.04 3.93 3.47 1bboA9 PHE 39 H 0.12 0.75 0.24 -0.55 8.34 8.90 1bboA9 PHE 39 HA -0.01 0.18 0.92 -0.75 4.62 4.96 1bboA9 PHE 39 HB2 0.04 0.08 0.01 -0.04 3.15 3.24 1bboA9 PHE 39 HB3 0.03 -0.15 0.11 -0.04 3.06 3.00 1bboA9 PHE 39 HD2 0.12 0.06 -0.14 -0.04 7.28 7.28 1bboA9 PHE 39 HE2 0.08 0.02 -0.19 -0.04 7.38 7.25 1bboA9 PHE 39 HZ -0.26 0.00 -0.14 -0.04 7.32 6.89 1bboA9 LYS 40 H 0.12 0.12 0.20 -0.55 8.42 8.29 1bboA9 LYS 40 HA 0.09 0.23 0.76 -0.75 4.32 4.65 1bboA9 LYS 40 HB2 -0.04 0.09 0.11 -0.04 1.87 1.99 1bboA9 LYS 40 HB3 0.02 -0.08 0.14 -0.04 1.79 1.82 1bboA9 LYS 40 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1bboA9 LYS 40 HG3 0.05 -0.07 -0.03 -0.04 1.46 1.36 1bboA9 LYS 40 HD2 0.05 -0.05 0.31 -0.04 1.69 1.95 1bboA9 LYS 40 HD3 -0.02 0.25 0.22 -0.04 1.68 2.09 1bboA9 LYS 40 HE2 0.02 -0.08 0.09 -0.04 2.99 2.97 1bboA9 LYS 40 HE3 -0.00 0.03 0.13 -0.04 2.99 3.10 1bboA9 THR 41 H 0.13 0.01 -0.01 -0.55 8.28 7.85 1bboA9 THR 41 HA 0.05 0.30 0.90 -0.75 4.39 4.89 1bboA9 THR 41 HB -0.05 0.01 0.13 -0.04 4.32 4.37 1bboA9 THR 41 HG23 0.03 0.07 -0.16 -0.04 1.22 1.12 1bboA9 LYS 42 H -0.37 0.25 0.15 -0.55 8.42 7.89 1bboA9 LYS 42 HA -0.92 0.14 0.45 -0.75 4.32 3.24 1bboA9 LYS 42 HB2 -0.42 0.06 0.11 -0.04 1.87 1.58 1bboA9 LYS 42 HB3 -0.21 0.02 0.02 -0.04 1.79 1.58 1bboA9 LYS 42 HG2 -0.20 -0.05 0.07 -0.04 1.46 1.24 1bboA9 LYS 42 HG3 -0.21 0.05 0.03 -0.04 1.46 1.29 1bboA9 LYS 42 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 1bboA9 LYS 42 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.53 1bboA9 LYS 42 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1bboA9 LYS 42 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1bboA9 GLY 43 H -0.19 0.03 -0.22 -0.55 8.43 7.50 1bboA9 GLY 43 HA2 -0.12 0.15 0.38 -0.51 4.01 3.91 1bboA9 GLY 43 HA3 -0.09 0.07 0.28 -0.51 4.01 3.75 1bboA9 ASN 44 H -0.10 0.07 -0.10 -0.55 8.53 7.85 1bboA9 ASN 44 HA -0.11 0.10 0.33 -0.75 4.76 4.33 1bboA9 ASN 44 HB2 0.01 -0.04 0.09 -0.04 2.88 2.89 1bboA9 ASN 44 HB3 0.07 0.09 -0.04 -0.04 2.79 2.86 1bboA9 ASN 44 HD21 0.09 0.03 0.02 -0.04 7.03 7.13 1bboA9 ASN 44 HD22 0.20 0.04 0.02 -0.04 7.74 7.96 1bboA9 LEU 45 H -0.38 0.22 -0.43 -0.55 8.37 7.23 1bboA9 LEU 45 HA -1.25 0.03 0.28 -0.75 4.35 2.66 1bboA9 LEU 45 HB2 -0.22 0.02 0.01 -0.04 1.64 1.41 1bboA9 LEU 45 HB3 -0.33 0.06 0.10 -0.04 1.64 1.43 1bboA9 LEU 45 HG 0.09 0.00 -0.14 -0.04 1.64 1.55 1bboA9 LEU 45 HD13 -0.04 0.01 -0.31 -0.04 0.93 0.55 1bboA9 LEU 45 HD23 0.08 -0.01 -0.17 -0.04 0.89 0.76 1bboA9 THR 46 H -0.23 0.61 -0.15 -0.55 8.28 7.97 1bboA9 THR 46 HA -0.09 0.01 0.40 -0.75 4.39 3.96 1bboA9 THR 46 HB -0.11 0.12 0.19 -0.04 4.32 4.47 1bboA9 THR 46 HG23 -0.06 -0.02 -0.02 -0.04 1.22 1.09 1bboA9 LYS 47 H -0.16 0.46 -0.33 -0.55 8.42 7.84 1bboA9 LYS 47 HA -0.08 0.02 0.44 -0.75 4.32 3.95 1bboA9 LYS 47 HB2 -0.09 0.02 0.11 -0.04 1.87 1.86 1bboA9 LYS 47 HB3 -0.07 0.04 -0.00 -0.04 1.79 1.72 1bboA9 LYS 47 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 1bboA9 LYS 47 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 1bboA9 LYS 47 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 1bboA9 LYS 47 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 1bboA9 LYS 47 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1bboA9 LYS 47 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1bboA9 HIS 48 H -0.16 0.50 -0.22 -0.55 8.41 7.98 1bboA9 HIS 48 HA -0.09 0.01 0.46 -0.75 4.63 4.25 1bboA9 HIS 48 HB2 -0.15 -0.05 0.05 -0.04 3.26 3.06 1bboA9 HIS 48 HB3 -0.25 0.17 0.12 -0.04 3.20 3.19 1bboA9 HIS 48 HD2 0.22 -0.01 -0.12 -0.04 6.97 7.02 1bboA9 HIS 48 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 1bboA9 MET 49 H -0.10 0.32 -0.30 -0.55 8.47 7.84 1bboA9 MET 49 HA -0.26 0.03 0.51 -0.75 4.52 4.05 1bboA9 MET 49 HB2 -0.06 0.06 0.15 -0.04 2.15 2.26 1bboA9 MET 49 HB3 -0.04 0.03 -0.02 -0.04 2.03 1.96 1bboA9 MET 49 HG2 0.07 -0.04 -0.03 -0.04 2.63 2.59 1bboA9 MET 49 HG3 0.03 0.11 -0.02 -0.04 2.56 2.64 1bboA9 MET 49 HE3 0.18 -0.01 0.01 -0.04 2.10 2.23 1bboA9 LYS 50 H -0.10 0.48 -0.00 -0.55 8.42 8.24 1bboA9 LYS 50 HA -0.08 0.02 0.36 -0.75 4.32 3.88 1bboA9 LYS 50 HB2 -0.07 0.06 0.15 -0.04 1.87 1.97 1bboA9 LYS 50 HB3 -0.07 -0.00 0.08 -0.04 1.79 1.75 1bboA9 LYS 50 HG2 -0.05 -0.07 -0.02 -0.04 1.46 1.27 1bboA9 LYS 50 HG3 -0.06 0.01 -0.05 -0.04 1.46 1.33 1bboA9 LYS 50 HD2 -0.05 0.03 0.04 -0.04 1.69 1.67 1bboA9 LYS 50 HD3 -0.04 -0.07 0.00 -0.04 1.68 1.54 1bboA9 LYS 50 HE2 -0.04 0.11 0.06 -0.04 2.99 3.07 1bboA9 LYS 50 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1bboA9 SER 51 H -0.14 0.23 -0.39 -0.55 8.46 7.62 1bboA9 SER 51 HA -0.09 -0.03 0.31 -0.75 4.49 3.93 1bboA9 SER 51 HB2 -0.10 0.02 0.11 -0.04 3.95 3.94 1bboA9 SER 51 HB3 -0.22 0.22 0.02 -0.04 3.93 3.90 1bboA9 LYS 52 H -0.09 0.06 0.14 -0.55 8.42 7.97 1bboA9 LYS 52 HA -0.10 0.19 0.42 -0.75 4.32 4.08 1bboA9 LYS 52 HB2 -0.06 -0.08 0.13 -0.04 1.87 1.82 1bboA9 LYS 52 HB3 -0.06 0.02 0.13 -0.04 1.79 1.84 1bboA9 LYS 52 HG2 -0.06 0.05 0.04 -0.04 1.46 1.45 1bboA9 LYS 52 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.38 1bboA9 LYS 52 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.61 1bboA9 LYS 52 HD3 -0.05 0.05 0.10 -0.04 1.68 1.74 1bboA9 LYS 52 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1bboA9 LYS 52 HE3 -0.05 0.13 0.00 -0.04 2.99 3.03 1bboA9 ALA 53 H -0.23 -0.04 -1.06 -0.55 8.40 6.53 1bboA9 ALA 53 HA -0.20 -0.02 0.29 -0.75 4.34 3.66 1bboA9 ALA 53 HB3 -0.73 0.03 0.08 -0.04 1.41 0.75 1bboA9 HIS 54 H -0.89 0.18 -0.08 -0.55 8.41 7.07 1bboA9 HIS 54 HA -0.23 0.17 0.69 -0.75 4.63 4.51 1bboA9 HIS 54 HB2 -0.98 -0.04 0.11 -0.04 3.26 2.31 1bboA9 HIS 54 HB3 -0.25 0.09 -0.01 -0.04 3.20 2.98 1bboA9 HIS 54 HD2 -0.65 0.00 0.13 -0.04 6.97 6.41 1bboA9 HIS 54 HE1 0.10 0.01 -0.01 -0.04 7.75 7.80 1bboA9 SER 55 H -0.14 0.25 -0.18 -0.55 8.46 7.85 1bboA9 SER 55 HA -0.02 -0.01 0.61 -0.75 4.49 4.32 1bboA9 SER 55 HB2 -0.04 0.07 0.05 -0.04 3.95 3.99 1bboA9 SER 55 HB3 -0.07 -0.11 0.01 -0.04 3.93 3.71 1bboA9 LYS 56 H 0.04 0.04 -0.04 -0.55 8.42 7.92 1bboA9 LYS 56 HA 0.00 0.05 0.35 -0.75 4.32 3.97 1bboA9 LYS 56 HB2 0.06 -0.09 0.18 -0.04 1.87 1.99 1bboA9 LYS 56 HB3 0.03 0.02 0.09 -0.04 1.79 1.89 1bboA9 LYS 56 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 1bboA9 LYS 56 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 1bboA9 LYS 56 HD2 0.06 -0.02 0.03 -0.04 1.69 1.73 1bboA9 LYS 56 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1bboA9 LYS 56 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1bboA9 LYS 56 HE3 0.08 0.01 0.00 -0.04 2.99 3.04 1bboA9 LYS 57 H 0.04 -0.02 -0.02 -0.55 8.42 7.86 1bboA9 LYS 57 HA 0.01 0.09 0.17 -0.75 4.32 3.85 1bboA9 LYS 57 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 1bboA9 LYS 57 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1bboA9 LYS 57 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1bboA9 LYS 57 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 1bboA9 LYS 57 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1bboA9 LYS 57 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1bboA9 LYS 57 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1bboA9 LYS 57 HE3 0.02 0.02 0.01 -0.04 2.99 2.99