============================================================================= 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 -9.868 1.371 -8.835 -99.200 -91.000 HIS 19 0.900 -20.274 -1.199 -4.039 -99.200 -91.000 HIS 23 0.900 -20.637 -4.752 0.220 -99.200 -91.000 TYR 29 0.840 -29.989 8.156 4.014 -99.200 -91.000 HIS 30 0.900 -29.835 3.128 10.521 -99.200 -91.000 TYR 33 0.840 -42.737 0.554 9.547 -99.200 -91.000 PHE 36 1.000 -30.450 -4.317 4.395 -99.200 -91.000 PHE 38 1.000 -32.288 0.378 2.662 -99.200 -91.000 HIS 47 0.900 -37.651 -1.872 3.121 -99.200 -91.000 HIS 53 0.900 -41.826 -3.258 6.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bboA31 LYS 1 HA -0.15 -0.07 0.19 -0.75 4.32 3.53 1bboA31 LYS 1 HB2 -0.13 -0.05 -0.05 -0.04 1.87 1.60 1bboA31 LYS 1 HB3 -0.12 0.02 0.04 -0.04 1.79 1.69 1bboA31 LYS 1 HG2 -0.20 0.01 0.05 -0.04 1.46 1.27 1bboA31 LYS 1 HG3 -0.28 -0.03 -0.02 -0.04 1.46 1.09 1bboA31 LYS 1 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.54 1bboA31 LYS 1 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.49 1bboA31 LYS 1 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 1bboA31 LYS 1 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1bboA31 TYR 2 H -0.00 0.12 -0.05 -0.55 8.29 7.80 1bboA31 TYR 2 HA -0.01 0.12 0.57 -0.75 4.56 4.49 1bboA31 TYR 2 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.07 1bboA31 TYR 2 HB3 -0.01 -0.08 0.05 -0.04 2.98 2.91 1bboA31 TYR 2 HD2 0.00 -0.12 -0.09 -0.04 7.15 6.89 1bboA31 TYR 2 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.72 1bboA31 ILE 3 H -0.01 0.21 -0.08 -0.55 8.25 7.83 1bboA31 ILE 3 HA -0.00 0.41 0.93 -0.75 4.18 4.76 1bboA31 ILE 3 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 1bboA31 ILE 3 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 1bboA31 ILE 3 HG13 0.04 -0.01 -0.51 -0.04 1.21 0.69 1bboA31 ILE 3 HG23 -0.01 0.03 -0.27 -0.04 0.93 0.64 1bboA31 ILE 3 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1bboA31 CYS 4 H -0.09 0.36 0.08 -0.55 8.50 8.31 1bboA31 CYS 4 HA -0.00 0.05 0.43 -0.75 4.58 4.31 1bboA31 CYS 4 HB2 -0.15 0.12 0.12 -0.04 2.97 3.01 1bboA31 CYS 4 HB3 -0.13 -0.20 0.26 -0.04 2.97 2.86 1bboA31 GLU 5 H -0.01 0.15 0.23 -0.55 8.60 8.43 1bboA31 GLU 5 HA -0.01 0.15 0.37 -0.75 4.29 4.05 1bboA31 GLU 5 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 1bboA31 GLU 5 HB3 -0.02 0.04 0.06 -0.04 1.99 2.04 1bboA31 GLU 5 HG2 -0.02 0.08 0.08 -0.04 2.34 2.44 1bboA31 GLU 5 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32 1bboA31 GLU 6 H -0.02 -0.13 -0.42 -0.55 8.60 7.48 1bboA31 GLU 6 HA -0.01 0.23 0.69 -0.75 4.29 4.45 1bboA31 GLU 6 HB2 -0.19 0.01 0.06 -0.04 2.09 1.92 1bboA31 GLU 6 HB3 -0.07 -0.20 0.15 -0.04 1.99 1.83 1bboA31 GLU 6 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.26 1bboA31 GLU 6 HG3 0.04 0.04 -0.14 -0.04 2.34 2.24 1bboA31 CYS 7 H 0.15 -0.03 0.05 -0.55 8.50 8.12 1bboA31 CYS 7 HA 0.10 0.17 0.50 -0.75 4.58 4.59 1bboA31 CYS 7 HB2 0.16 -0.20 0.07 -0.04 2.97 2.96 1bboA31 CYS 7 HB3 0.15 0.07 0.05 -0.04 2.97 3.19 1bboA31 GLY 8 H 0.03 -0.07 -0.07 -0.55 8.43 7.78 1bboA31 GLY 8 HA2 -0.00 0.22 0.19 -0.51 4.01 3.90 1bboA31 GLY 8 HA3 0.01 0.19 0.67 -0.51 4.01 4.37 1bboA31 ILE 9 H -0.06 -0.14 0.03 -0.55 8.25 7.53 1bboA31 ILE 9 HA -0.02 0.10 0.39 -0.75 4.18 3.89 1bboA31 ILE 9 HB -0.21 -0.03 0.11 -0.04 1.89 1.73 1bboA31 ILE 9 HG12 0.01 0.01 0.00 -0.04 1.49 1.47 1bboA31 ILE 9 HG13 -0.03 0.03 0.04 -0.04 1.21 1.22 1bboA31 ILE 9 HG23 -0.57 -0.07 -0.06 -0.04 0.93 0.19 1bboA31 ILE 9 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 1bboA31 ARG 10 H -0.01 0.15 0.15 -0.55 8.46 8.20 1bboA31 ARG 10 HA 0.00 0.32 0.83 -0.75 4.34 4.73 1bboA31 ARG 10 HB2 0.00 0.11 0.03 -0.04 1.90 2.00 1bboA31 ARG 10 HB3 0.00 -0.03 0.14 -0.04 1.80 1.87 1bboA31 ARG 10 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 1bboA31 ARG 10 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 1bboA31 ARG 10 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1bboA31 ARG 10 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1bboA31 LYS 12 H -0.01 0.10 0.12 -0.55 8.42 8.07 1bboA31 LYS 12 HA 0.07 -0.01 0.24 -0.75 4.32 3.86 1bboA31 LYS 12 HB2 -0.04 -0.04 0.06 -0.04 1.87 1.81 1bboA31 LYS 12 HB3 -0.01 0.00 0.02 -0.04 1.79 1.75 1bboA31 LYS 12 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 1bboA31 LYS 12 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.34 1bboA31 LYS 12 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 1bboA31 LYS 12 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 1bboA31 LYS 12 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1bboA31 LYS 12 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1bboA31 LYS 13 H -0.14 0.12 0.14 -0.55 8.42 7.98 1bboA31 LYS 13 HA -0.31 0.25 0.74 -0.75 4.32 4.24 1bboA31 LYS 13 HB2 -0.10 -0.08 0.09 -0.04 1.87 1.74 1bboA31 LYS 13 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.66 1bboA31 LYS 13 HG2 -0.09 -0.05 0.00 -0.04 1.46 1.29 1bboA31 LYS 13 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1bboA31 LYS 13 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 1bboA31 LYS 13 HD3 -0.10 0.02 0.05 -0.04 1.68 1.61 1bboA31 LYS 13 HE2 -0.10 0.06 -0.30 -0.04 2.99 2.61 1bboA31 LYS 13 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.83 1bboA31 PRO 14 HA -0.16 0.12 0.42 -0.51 4.44 4.32 1bboA31 PRO 14 HB2 -0.01 0.02 0.10 -0.04 2.28 2.36 1bboA31 PRO 14 HB3 0.06 0.13 0.12 -0.04 2.02 2.29 1bboA31 PRO 14 HG2 -0.06 0.00 0.15 -0.04 2.03 2.09 1bboA31 PRO 14 HG3 -0.04 0.14 0.12 -0.04 2.03 2.21 1bboA31 PRO 14 HD2 -0.17 0.07 0.25 -0.04 3.68 3.79 1bboA31 PRO 14 HD3 -0.37 0.31 0.26 -0.04 3.65 3.81 1bboA31 SER 15 H -0.05 0.21 0.04 -0.55 8.46 8.12 1bboA31 SER 15 HA 0.01 0.07 0.28 -0.75 4.49 4.10 1bboA31 SER 15 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1bboA31 SER 15 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 1bboA31 MET 16 H -0.05 -0.00 -0.73 -0.55 8.47 7.15 1bboA31 MET 16 HA 0.02 0.07 0.41 -0.75 4.52 4.26 1bboA31 MET 16 HB2 -0.05 0.10 0.05 -0.04 2.15 2.21 1bboA31 MET 16 HB3 -0.00 0.02 -0.06 -0.04 2.03 1.95 1bboA31 MET 16 HG2 -0.03 0.00 0.01 -0.04 2.63 2.57 1bboA31 MET 16 HG3 -0.00 0.03 0.00 -0.04 2.56 2.55 1bboA31 MET 16 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 1bboA31 LEU 17 H -0.02 0.50 0.07 -0.55 8.37 8.37 1bboA31 LEU 17 HA 0.10 -0.00 0.52 -0.75 4.35 4.21 1bboA31 LEU 17 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 1bboA31 LEU 17 HB3 0.19 -0.02 0.17 -0.04 1.64 1.94 1bboA31 LEU 17 HG 0.21 0.02 -0.11 -0.04 1.64 1.72 1bboA31 LEU 17 HD13 0.13 -0.04 -0.23 -0.04 0.93 0.75 1bboA31 LEU 17 HD23 -0.00 0.03 -0.21 -0.04 0.89 0.67 1bboA31 LYS 18 H 0.08 0.48 0.11 -0.55 8.42 8.54 1bboA31 LYS 18 HA 0.09 -0.00 0.27 -0.75 4.32 3.93 1bboA31 LYS 18 HB2 0.07 -0.02 -0.04 -0.04 1.87 1.84 1bboA31 LYS 18 HB3 0.04 0.02 -0.35 -0.04 1.79 1.47 1bboA31 LYS 18 HG2 0.04 0.05 -0.39 -0.04 1.46 1.12 1bboA31 LYS 18 HG3 0.05 -0.01 -0.09 -0.04 1.46 1.36 1bboA31 LYS 18 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 1bboA31 LYS 18 HD3 0.04 -0.07 -0.10 -0.04 1.68 1.51 1bboA31 LYS 18 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1bboA31 LYS 18 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1bboA31 LYS 19 H 0.06 0.31 -0.86 -0.55 8.42 7.37 1bboA31 LYS 19 HA 0.04 0.05 0.55 -0.75 4.32 4.20 1bboA31 LYS 19 HB2 0.05 0.25 0.20 -0.04 1.87 2.32 1bboA31 LYS 19 HB3 0.03 -0.07 0.00 -0.04 1.79 1.71 1bboA31 LYS 19 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 1bboA31 LYS 19 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 1bboA31 LYS 19 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1bboA31 LYS 19 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1bboA31 LYS 19 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1bboA31 LYS 19 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1bboA31 HIS 20 H 0.15 0.44 0.09 -0.55 8.41 8.54 1bboA31 HIS 20 HA 0.01 -0.02 0.42 -0.75 4.63 4.28 1bboA31 HIS 20 HB2 0.03 0.07 0.21 -0.04 3.26 3.54 1bboA31 HIS 20 HB3 0.06 -0.01 0.28 -0.04 3.20 3.49 1bboA31 HIS 20 HD2 0.18 0.02 -0.47 -0.04 6.97 6.65 1bboA31 HIS 20 HE1 0.06 0.01 0.02 -0.04 7.75 7.80 1bboA31 ILE 21 H 0.23 0.67 -0.11 -0.55 8.25 8.50 1bboA31 ILE 21 HA 0.39 -0.03 0.39 -0.75 4.18 4.17 1bboA31 ILE 21 HB 0.16 -0.07 -0.01 -0.04 1.89 1.93 1bboA31 ILE 21 HG12 0.07 0.03 -0.08 -0.04 1.49 1.47 1bboA31 ILE 21 HG13 0.11 0.02 -0.04 -0.04 1.21 1.25 1bboA31 ILE 21 HG23 0.10 0.05 -0.12 -0.04 0.93 0.91 1bboA31 ILE 21 HD13 0.08 -0.02 0.00 -0.04 0.88 0.90 1bboA31 ARG 22 H 0.07 0.34 -0.52 -0.55 8.46 7.80 1bboA31 ARG 22 HA 0.04 0.02 0.42 -0.75 4.34 4.06 1bboA31 ARG 22 HB2 0.02 0.18 0.23 -0.04 1.90 2.29 1bboA31 ARG 22 HB3 0.01 -0.10 0.08 -0.04 1.80 1.75 1bboA31 ARG 22 HG2 0.03 -0.07 0.05 -0.04 1.67 1.63 1bboA31 ARG 22 HG3 0.04 0.15 0.11 -0.04 1.67 1.93 1bboA31 ARG 22 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 1bboA31 ARG 22 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1bboA31 THR 23 H -0.05 0.46 -0.46 -0.55 8.28 7.68 1bboA31 THR 23 HA -0.09 0.01 0.46 -0.75 4.39 4.01 1bboA31 THR 23 HB -0.41 0.14 0.15 -0.04 4.32 4.16 1bboA31 THR 23 HG23 -0.17 -0.04 0.00 -0.04 1.22 0.97 1bboA31 HIS 24 H -0.01 0.38 -0.32 -0.55 8.41 7.91 1bboA31 HIS 24 HA -0.05 0.04 0.40 -0.75 4.63 4.28 1bboA31 HIS 24 HB2 0.01 0.20 0.13 -0.04 3.26 3.55 1bboA31 HIS 24 HB3 0.00 -0.02 0.18 -0.04 3.20 3.32 1bboA31 HIS 24 HD2 0.10 0.04 0.06 -0.04 6.97 7.13 1bboA31 HIS 24 HE1 0.07 -0.01 0.00 -0.04 7.75 7.77 1bboA31 THR 25 H -0.02 0.11 -1.36 -0.55 8.28 6.47 1bboA31 THR 25 HA 0.01 0.14 0.68 -0.75 4.39 4.47 1bboA31 THR 25 HB -0.01 -0.04 0.14 -0.04 4.32 4.38 1bboA31 THR 25 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 1bboA31 ASP 26 H -0.03 0.13 0.09 -0.55 8.40 8.05 1bboA31 ASP 26 HA -0.07 0.20 0.59 -0.75 4.63 4.59 1bboA31 ASP 26 HB2 -0.03 -0.03 0.01 -0.04 2.71 2.62 1bboA31 ASP 26 HB3 -0.03 0.01 0.17 -0.04 2.70 2.81 1bboA31 VAL 27 H -0.05 0.19 0.00 -0.55 8.24 7.82 1bboA31 VAL 27 HA -0.04 0.19 0.70 -0.75 4.13 4.22 1bboA31 VAL 27 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 1bboA31 VAL 27 HG13 -0.04 -0.00 0.03 -0.04 0.97 0.91 1bboA31 VAL 27 HG23 -0.03 -0.00 0.11 -0.04 0.95 0.99 1bboA31 ARG 28 H -0.08 0.28 -0.74 -0.55 8.46 7.37 1bboA31 ARG 28 HA -0.09 0.19 0.68 -0.75 4.34 4.37 1bboA31 ARG 28 HB2 -0.19 0.04 -0.13 -0.04 1.90 1.58 1bboA31 ARG 28 HB3 -0.21 -0.06 -0.35 -0.04 1.80 1.13 1bboA31 ARG 28 HG2 -0.10 -0.22 -0.50 -0.04 1.67 0.80 1bboA31 ARG 28 HG3 -0.12 -0.03 -0.54 -0.04 1.67 0.94 1bboA31 ARG 28 HD2 -0.23 0.10 -0.18 -0.04 3.22 2.87 1bboA31 ARG 28 HD3 -0.41 0.02 -0.24 -0.04 3.22 2.54 1bboA31 PRO 29 HA -0.13 0.10 0.35 -0.51 4.44 4.25 1bboA31 PRO 29 HB2 -0.46 -0.00 -0.08 -0.04 2.28 1.69 1bboA31 PRO 29 HB3 -0.16 0.02 0.06 -0.04 2.02 1.91 1bboA31 PRO 29 HG2 -0.39 0.01 0.03 -0.04 2.03 1.64 1bboA31 PRO 29 HG3 -0.16 0.03 0.00 -0.04 2.03 1.85 1bboA31 PRO 29 HD2 -0.18 0.14 0.22 -0.04 3.68 3.82 1bboA31 PRO 29 HD3 -0.12 0.20 -0.40 -0.04 3.65 3.28 1bboA31 TYR 30 H -0.29 0.27 -0.32 -0.55 8.29 7.40 1bboA31 TYR 30 HA -0.04 0.09 0.50 -0.75 4.56 4.35 1bboA31 TYR 30 HB2 0.11 0.04 0.11 -0.04 3.06 3.27 1bboA31 TYR 30 HB3 0.11 -0.04 -0.04 -0.04 2.98 2.97 1bboA31 TYR 30 HD2 0.02 0.09 -0.35 -0.04 7.15 6.86 1bboA31 TYR 30 HE2 0.00 0.13 -0.10 -0.04 6.85 6.84 1bboA31 HIS 31 H 0.03 0.32 0.21 -0.55 8.41 8.43 1bboA31 HIS 31 HA 0.11 0.17 0.86 -0.75 4.63 5.02 1bboA31 HIS 31 HB2 0.05 -0.03 0.05 -0.04 3.26 3.29 1bboA31 HIS 31 HB3 0.04 0.09 -0.03 -0.04 3.20 3.25 1bboA31 HIS 31 HD2 -0.01 -0.01 0.12 -0.04 6.97 7.02 1bboA31 HIS 31 HE1 -0.08 -0.06 -0.08 -0.04 7.75 7.49 1bboA31 CYS 32 H 0.30 0.42 0.14 -0.55 8.50 8.80 1bboA31 CYS 32 HA 0.35 0.01 0.34 -0.75 4.58 4.53 1bboA31 CYS 32 HB2 0.48 0.04 0.06 -0.04 2.97 3.51 1bboA31 CYS 32 HB3 0.31 0.06 0.04 -0.04 2.97 3.35 1bboA31 THR 33 H 0.32 0.11 0.14 -0.55 8.28 8.30 1bboA31 THR 33 HA -0.01 0.20 0.53 -0.75 4.39 4.37 1bboA31 THR 33 HB -0.10 -0.01 0.08 -0.04 4.32 4.25 1bboA31 THR 33 HG23 -0.16 0.00 0.11 -0.04 1.22 1.14 1bboA31 TYR 34 H 0.29 -0.10 -0.87 -0.55 8.29 7.06 1bboA31 TYR 34 HA -0.01 0.19 0.76 -0.75 4.56 4.74 1bboA31 TYR 34 HB2 -0.21 -0.18 0.09 -0.04 3.06 2.72 1bboA31 TYR 34 HB3 -0.35 0.01 -0.00 -0.04 2.98 2.60 1bboA31 TYR 34 HD2 0.08 -0.12 -0.08 -0.04 7.15 6.99 1bboA31 TYR 34 HE2 0.07 -0.06 -0.02 -0.04 6.85 6.80 1bboA31 CYS 35 H 0.30 -0.03 0.07 -0.55 8.50 8.29 1bboA31 CYS 35 HA 0.09 0.12 0.42 -0.75 4.58 4.46 1bboA31 CYS 35 HB2 0.23 -0.00 0.08 -0.04 2.97 3.24 1bboA31 CYS 35 HB3 0.15 -0.11 0.23 -0.04 2.97 3.20 1bboA31 ASN 36 H 0.11 0.08 0.18 -0.55 8.53 8.35 1bboA31 ASN 36 HA 0.05 0.29 0.81 -0.75 4.76 5.17 1bboA31 ASN 36 HB2 0.04 -0.01 0.04 -0.04 2.88 2.91 1bboA31 ASN 36 HB3 0.05 -0.03 0.03 -0.04 2.79 2.81 1bboA31 ASN 36 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1bboA31 ASN 36 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1bboA31 PHE 37 H 0.19 -0.11 -0.05 -0.55 8.34 7.82 1bboA31 PHE 37 HA -0.12 0.17 0.63 -0.75 4.62 4.54 1bboA31 PHE 37 HB2 -0.09 -0.07 0.12 -0.04 3.15 3.06 1bboA31 PHE 37 HB3 -0.23 -0.02 -0.03 -0.04 3.06 2.74 1bboA31 PHE 37 HD2 -0.65 -0.02 -0.04 -0.04 7.28 6.53 1bboA31 PHE 37 HE2 -0.21 -0.01 0.03 -0.04 7.38 7.15 1bboA31 PHE 37 HZ -0.10 -0.02 0.03 -0.04 7.32 7.20 1bboA31 SER 38 H -1.36 0.20 0.21 -0.55 8.46 6.96 1bboA31 SER 38 HA -0.24 0.20 0.80 -0.75 4.49 4.49 1bboA31 SER 38 HB2 0.01 0.03 -0.34 -0.04 3.95 3.61 1bboA31 SER 38 HB3 -0.32 -0.09 -0.11 -0.04 3.93 3.38 1bboA31 PHE 39 H 0.12 0.64 0.21 -0.55 8.34 8.75 1bboA31 PHE 39 HA -0.01 0.18 0.87 -0.75 4.62 4.91 1bboA31 PHE 39 HB2 0.05 0.12 0.02 -0.04 3.15 3.30 1bboA31 PHE 39 HB3 0.03 -0.15 0.12 -0.04 3.06 3.02 1bboA31 PHE 39 HD2 0.11 0.12 -0.06 -0.04 7.28 7.41 1bboA31 PHE 39 HE2 0.10 0.00 -0.15 -0.04 7.38 7.29 1bboA31 PHE 39 HZ -0.18 -0.01 -0.13 -0.04 7.32 6.96 1bboA31 LYS 40 H 0.13 0.14 0.18 -0.55 8.42 8.32 1bboA31 LYS 40 HA 0.09 0.23 0.74 -0.75 4.32 4.63 1bboA31 LYS 40 HB2 -0.02 0.09 0.09 -0.04 1.87 1.98 1bboA31 LYS 40 HB3 0.03 -0.08 0.12 -0.04 1.79 1.82 1bboA31 LYS 40 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 1bboA31 LYS 40 HG3 0.06 -0.08 -0.06 -0.04 1.46 1.34 1bboA31 LYS 40 HD2 0.05 -0.06 0.28 -0.04 1.69 1.92 1bboA31 LYS 40 HD3 -0.01 0.30 0.21 -0.04 1.68 2.13 1bboA31 LYS 40 HE2 0.02 -0.08 0.06 -0.04 2.99 2.96 1bboA31 LYS 40 HE3 -0.01 0.02 0.09 -0.04 2.99 3.06 1bboA31 THR 41 H 0.16 0.01 -0.04 -0.55 8.28 7.86 1bboA31 THR 41 HA 0.06 0.29 0.91 -0.75 4.39 4.90 1bboA31 THR 41 HB -0.04 0.01 0.13 -0.04 4.32 4.37 1bboA31 THR 41 HG23 0.04 0.07 -0.16 -0.04 1.22 1.12 1bboA31 LYS 42 H -0.39 0.24 0.15 -0.55 8.42 7.88 1bboA31 LYS 42 HA -0.83 0.17 0.50 -0.75 4.32 3.40 1bboA31 LYS 42 HB2 -0.57 0.08 0.08 -0.04 1.87 1.42 1bboA31 LYS 42 HB3 -0.25 0.00 0.09 -0.04 1.79 1.59 1bboA31 LYS 42 HG2 -0.16 -0.01 -0.14 -0.04 1.46 1.11 1bboA31 LYS 42 HG3 -0.23 -0.01 0.10 -0.04 1.46 1.29 1bboA31 LYS 42 HD2 -0.04 0.04 0.00 -0.04 1.69 1.65 1bboA31 LYS 42 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 1bboA31 LYS 42 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1bboA31 LYS 42 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1bboA31 GLY 43 H -0.18 0.04 -0.20 -0.55 8.43 7.54 1bboA31 GLY 43 HA2 -0.12 0.13 0.39 -0.51 4.01 3.90 1bboA31 GLY 43 HA3 -0.10 0.07 0.28 -0.51 4.01 3.75 1bboA31 ASN 44 H -0.12 0.08 -0.15 -0.55 8.53 7.79 1bboA31 ASN 44 HA -0.15 0.08 0.31 -0.75 4.76 4.24 1bboA31 ASN 44 HB2 -0.09 0.00 0.05 -0.04 2.88 2.80 1bboA31 ASN 44 HB3 -0.29 0.08 -0.06 -0.04 2.79 2.48 1bboA31 ASN 44 HD21 0.09 0.03 0.01 -0.04 7.03 7.12 1bboA31 ASN 44 HD22 0.21 0.06 0.01 -0.04 7.74 7.98 1bboA31 LEU 45 H -0.35 0.11 -0.75 -0.55 8.37 6.84 1bboA31 LEU 45 HA -0.58 0.05 0.29 -0.75 4.35 3.36 1bboA31 LEU 45 HB2 -0.26 0.00 0.09 -0.04 1.64 1.43 1bboA31 LEU 45 HB3 -0.18 0.10 0.15 -0.04 1.64 1.68 1bboA31 LEU 45 HG 0.03 0.02 -0.08 -0.04 1.64 1.57 1bboA31 LEU 45 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.67 1bboA31 LEU 45 HD23 0.19 0.01 -0.23 -0.04 0.89 0.82 1bboA31 THR 46 H -0.16 0.47 0.01 -0.55 8.28 8.05 1bboA31 THR 46 HA -0.07 0.02 0.38 -0.75 4.39 3.97 1bboA31 THR 46 HB -0.09 0.09 0.10 -0.04 4.32 4.38 1bboA31 THR 46 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.13 1bboA31 LYS 47 H -0.15 0.36 -0.56 -0.55 8.42 7.52 1bboA31 LYS 47 HA -0.07 0.02 0.43 -0.75 4.32 3.95 1bboA31 LYS 47 HB2 -0.09 -0.03 0.04 -0.04 1.87 1.75 1bboA31 LYS 47 HB3 -0.11 0.15 0.08 -0.04 1.79 1.87 1bboA31 LYS 47 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1bboA31 LYS 47 HG3 -0.04 -0.01 0.09 -0.04 1.46 1.46 1bboA31 LYS 47 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1bboA31 LYS 47 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.53 1bboA31 LYS 47 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1bboA31 LYS 47 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1bboA31 HIS 48 H -0.13 0.58 -0.13 -0.55 8.41 8.18 1bboA31 HIS 48 HA -0.08 0.06 0.64 -0.75 4.63 4.49 1bboA31 HIS 48 HB2 -0.11 -0.04 0.06 -0.04 3.26 3.13 1bboA31 HIS 48 HB3 -0.22 0.10 0.13 -0.04 3.20 3.17 1bboA31 HIS 48 HD2 0.21 -0.02 -0.10 -0.04 6.97 7.02 1bboA31 HIS 48 HE1 0.06 -0.01 0.04 -0.04 7.75 7.79 1bboA31 MET 49 H -0.10 0.35 -0.20 -0.55 8.47 7.97 1bboA31 MET 49 HA -0.28 0.10 0.67 -0.75 4.52 4.26 1bboA31 MET 49 HB2 -0.06 0.01 0.10 -0.04 2.15 2.16 1bboA31 MET 49 HB3 -0.05 -0.01 -0.02 -0.04 2.03 1.92 1bboA31 MET 49 HG2 0.05 -0.01 -0.11 -0.04 2.63 2.52 1bboA31 MET 49 HG3 0.05 -0.04 -0.07 -0.04 2.56 2.47 1bboA31 MET 49 HE3 0.32 -0.04 0.04 -0.04 2.10 2.37 1bboA31 LYS 50 H -0.11 0.47 -0.04 -0.55 8.42 8.19 1bboA31 LYS 50 HA -0.08 0.01 0.40 -0.75 4.32 3.90 1bboA31 LYS 50 HB2 -0.07 0.16 0.17 -0.04 1.87 2.08 1bboA31 LYS 50 HB3 -0.07 0.00 0.02 -0.04 1.79 1.70 1bboA31 LYS 50 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.30 1bboA31 LYS 50 HG3 -0.05 0.00 0.07 -0.04 1.46 1.44 1bboA31 LYS 50 HD2 -0.05 0.01 0.03 -0.04 1.69 1.65 1bboA31 LYS 50 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 1bboA31 LYS 50 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1bboA31 LYS 50 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1bboA31 SER 51 H -0.15 0.10 -0.56 -0.55 8.46 7.30 1bboA31 SER 51 HA -0.09 0.02 0.37 -0.75 4.49 4.04 1bboA31 SER 51 HB2 -0.10 0.06 0.08 -0.04 3.95 3.95 1bboA31 SER 51 HB3 -0.23 0.15 0.01 -0.04 3.93 3.82 1bboA31 LYS 52 H -0.09 0.11 0.11 -0.55 8.42 8.00 1bboA31 LYS 52 HA -0.10 0.15 0.36 -0.75 4.32 3.97 1bboA31 LYS 52 HB2 -0.06 0.02 0.17 -0.04 1.87 1.96 1bboA31 LYS 52 HB3 -0.06 0.01 0.12 -0.04 1.79 1.82 1bboA31 LYS 52 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.37 1bboA31 LYS 52 HG3 -0.06 0.04 -0.19 -0.04 1.46 1.20 1bboA31 LYS 52 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1bboA31 LYS 52 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1bboA31 LYS 52 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1bboA31 LYS 52 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1bboA31 ALA 53 H -0.23 0.04 -1.32 -0.55 8.40 6.35 1bboA31 ALA 53 HA -0.14 0.01 0.30 -0.75 4.34 3.76 1bboA31 ALA 53 HB3 -0.61 0.01 0.07 -0.04 1.41 0.84 1bboA31 HIS 54 H -0.84 0.19 -0.09 -0.55 8.41 7.12 1bboA31 HIS 54 HA -0.21 0.17 0.71 -0.75 4.63 4.54 1bboA31 HIS 54 HB2 -0.85 -0.01 0.09 -0.04 3.26 2.45 1bboA31 HIS 54 HB3 -0.23 0.09 -0.02 -0.04 3.20 3.00 1bboA31 HIS 54 HD2 -0.54 0.00 0.08 -0.04 6.97 6.47 1bboA31 HIS 54 HE1 0.11 0.01 -0.01 -0.04 7.75 7.81 1bboA31 SER 55 H -0.13 0.24 -0.18 -0.55 8.46 7.83 1bboA31 SER 55 HA -0.06 0.15 0.68 -0.75 4.49 4.50 1bboA31 SER 55 HB2 -0.12 0.07 -0.02 -0.04 3.95 3.85 1bboA31 SER 55 HB3 -0.12 0.13 0.06 -0.04 3.93 3.96 1bboA31 LYS 56 H 0.01 0.19 -0.09 -0.55 8.42 7.97 1bboA31 LYS 56 HA -0.00 0.13 0.48 -0.75 4.32 4.17 1bboA31 LYS 56 HB2 0.05 0.02 0.13 -0.04 1.87 2.04 1bboA31 LYS 56 HB3 0.02 0.02 0.18 -0.04 1.79 1.97 1bboA31 LYS 56 HG2 -0.00 0.05 0.00 -0.04 1.46 1.47 1bboA31 LYS 56 HG3 -0.00 -0.09 0.01 -0.04 1.46 1.34 1bboA31 LYS 56 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 1bboA31 LYS 56 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1bboA31 LYS 56 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.01 1bboA31 LYS 56 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 1bboA31 LYS 57 H 0.01 0.63 -0.67 -0.55 8.42 7.83 1bboA31 LYS 57 HA 0.04 0.06 0.11 -0.75 4.32 3.77 1bboA31 LYS 57 HB2 0.02 0.04 0.01 -0.04 1.87 1.90 1bboA31 LYS 57 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1bboA31 LYS 57 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 1bboA31 LYS 57 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.44 1bboA31 LYS 57 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1bboA31 LYS 57 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1bboA31 LYS 57 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1bboA31 LYS 57 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95