============================================================================= 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 -9.717 1.137 -8.753 -99.200 -91.000 HIS 19 0.900 -20.124 -1.123 -3.883 -99.200 -91.000 HIS 23 0.900 -20.508 -4.551 0.462 -99.200 -91.000 TYR 29 0.840 -31.512 6.162 4.227 -99.200 -91.000 HIS 30 0.900 -29.089 0.471 9.746 -99.200 -91.000 TYR 33 0.840 -40.464 -5.898 8.482 -99.200 -91.000 PHE 36 1.000 -27.526 -5.791 2.704 -99.200 -91.000 PHE 38 1.000 -30.968 -1.818 1.561 -99.200 -91.000 HIS 47 0.900 -35.240 -5.773 1.824 -99.200 -91.000 HIS 53 0.900 -38.687 -8.802 5.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bboA2 LYS 1 HA -0.23 0.00 0.13 -0.75 4.32 3.47 1bboA2 LYS 1 HB2 0.00 0.00 0.04 -0.04 1.87 1.88 1bboA2 LYS 1 HB3 -0.09 -0.03 0.10 -0.04 1.79 1.73 1bboA2 LYS 1 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 1bboA2 LYS 1 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1bboA2 LYS 1 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1bboA2 LYS 1 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1bboA2 LYS 1 HE2 0.11 -0.06 0.01 -0.04 2.99 3.00 1bboA2 LYS 1 HE3 0.05 0.03 0.00 -0.04 2.99 3.03 1bboA2 TYR 2 H 0.03 0.12 -0.01 -0.55 8.29 7.88 1bboA2 TYR 2 HA -0.01 0.13 0.53 -0.75 4.56 4.46 1bboA2 TYR 2 HB2 -0.01 -0.00 0.14 -0.04 3.06 3.15 1bboA2 TYR 2 HB3 -0.01 -0.03 0.17 -0.04 2.98 3.07 1bboA2 TYR 2 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1bboA2 TYR 2 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1bboA2 ILE 3 H -0.01 0.58 -0.65 -0.55 8.25 7.62 1bboA2 ILE 3 HA -0.00 0.39 0.95 -0.75 4.18 4.76 1bboA2 ILE 3 HB -0.01 0.03 -0.04 -0.04 1.89 1.83 1bboA2 ILE 3 HG12 0.03 0.01 -0.27 -0.04 1.49 1.21 1bboA2 ILE 3 HG13 0.02 -0.11 -0.39 -0.04 1.21 0.69 1bboA2 ILE 3 HG23 -0.00 -0.00 -0.30 -0.04 0.93 0.59 1bboA2 ILE 3 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 1bboA2 CYS 4 H -0.09 0.36 0.10 -0.55 8.50 8.32 1bboA2 CYS 4 HA -0.01 0.08 0.46 -0.75 4.58 4.36 1bboA2 CYS 4 HB2 -0.18 0.12 0.13 -0.04 2.97 3.00 1bboA2 CYS 4 HB3 -0.12 -0.28 0.30 -0.04 2.97 2.83 1bboA2 GLU 5 H -0.01 0.21 0.27 -0.55 8.60 8.52 1bboA2 GLU 5 HA -0.01 0.12 0.28 -0.75 4.29 3.93 1bboA2 GLU 5 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.09 1bboA2 GLU 5 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1bboA2 GLU 5 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1bboA2 GLU 5 HG3 -0.01 0.01 0.05 -0.04 2.34 2.34 1bboA2 GLU 6 H -0.01 -0.12 -0.52 -0.55 8.60 7.40 1bboA2 GLU 6 HA -0.01 0.19 0.58 -0.75 4.29 4.30 1bboA2 GLU 6 HB2 -0.13 -0.01 0.06 -0.04 2.09 1.96 1bboA2 GLU 6 HB3 -0.04 -0.16 0.11 -0.04 1.99 1.86 1bboA2 GLU 6 HG2 0.03 0.04 -0.12 -0.04 2.34 2.25 1bboA2 GLU 6 HG3 -0.03 0.03 0.01 -0.04 2.34 2.30 1bboA2 CYS 7 H 0.14 -0.06 0.01 -0.55 8.50 8.04 1bboA2 CYS 7 HA 0.10 0.16 0.53 -0.75 4.58 4.61 1bboA2 CYS 7 HB2 0.18 -0.25 0.16 -0.04 2.97 3.01 1bboA2 CYS 7 HB3 0.17 0.05 0.02 -0.04 2.97 3.18 1bboA2 GLY 8 H 0.03 -0.11 0.10 -0.55 8.43 7.90 1bboA2 GLY 8 HA2 0.00 0.17 0.13 -0.51 4.01 3.80 1bboA2 GLY 8 HA3 0.02 0.21 0.76 -0.51 4.01 4.49 1bboA2 ILE 9 H -0.05 -0.15 0.13 -0.55 8.25 7.63 1bboA2 ILE 9 HA -0.01 0.09 0.44 -0.75 4.18 3.94 1bboA2 ILE 9 HB -0.12 -0.01 0.14 -0.04 1.89 1.86 1bboA2 ILE 9 HG12 0.02 0.00 -0.01 -0.04 1.49 1.46 1bboA2 ILE 9 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 1bboA2 ILE 9 HG23 -0.56 -0.06 0.04 -0.04 0.93 0.30 1bboA2 ILE 9 HD13 0.10 0.01 0.01 -0.04 0.88 0.97 1bboA2 ARG 10 H -0.00 0.15 0.17 -0.55 8.46 8.22 1bboA2 ARG 10 HA 0.01 0.28 0.73 -0.75 4.34 4.60 1bboA2 ARG 10 HB2 0.01 0.11 0.02 -0.04 1.90 2.00 1bboA2 ARG 10 HB3 0.01 -0.03 0.13 -0.04 1.80 1.86 1bboA2 ARG 10 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.57 1bboA2 ARG 10 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 1bboA2 ARG 10 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1bboA2 ARG 10 HD3 0.01 0.05 -0.08 -0.04 3.22 3.17 1bboA2 LYS 12 H -0.01 0.13 0.10 -0.55 8.42 8.08 1bboA2 LYS 12 HA 0.02 -0.04 0.22 -0.75 4.32 3.77 1bboA2 LYS 12 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.84 1bboA2 LYS 12 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1bboA2 LYS 12 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1bboA2 LYS 12 HG3 0.00 0.04 -0.16 -0.04 1.46 1.30 1bboA2 LYS 12 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1bboA2 LYS 12 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1bboA2 LYS 12 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1bboA2 LYS 12 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1bboA2 LYS 13 H -0.15 0.24 0.17 -0.55 8.42 8.13 1bboA2 LYS 13 HA -0.34 0.27 0.88 -0.75 4.32 4.38 1bboA2 LYS 13 HB2 -0.10 -0.04 0.02 -0.04 1.87 1.71 1bboA2 LYS 13 HB3 -0.12 -0.07 0.01 -0.04 1.79 1.57 1bboA2 LYS 13 HG2 -0.10 0.09 0.03 -0.04 1.46 1.45 1bboA2 LYS 13 HG3 -0.08 -0.02 -0.52 -0.04 1.46 0.80 1bboA2 LYS 13 HD2 -0.04 0.04 -0.05 -0.04 1.69 1.60 1bboA2 LYS 13 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 1bboA2 LYS 13 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1bboA2 LYS 13 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 1bboA2 PRO 14 HA -0.18 0.10 0.46 -0.51 4.44 4.31 1bboA2 PRO 14 HB2 -0.02 0.04 0.12 -0.04 2.28 2.39 1bboA2 PRO 14 HB3 0.05 0.11 0.11 -0.04 2.02 2.25 1bboA2 PRO 14 HG2 -0.07 0.03 0.16 -0.04 2.03 2.10 1bboA2 PRO 14 HG3 -0.07 0.13 0.11 -0.04 2.03 2.17 1bboA2 PRO 14 HD2 -0.19 0.13 0.25 -0.04 3.68 3.83 1bboA2 PRO 14 HD3 -0.43 0.24 0.20 -0.04 3.65 3.61 1bboA2 SER 15 H -0.06 0.21 0.07 -0.55 8.46 8.14 1bboA2 SER 15 HA 0.00 0.06 0.31 -0.75 4.49 4.11 1bboA2 SER 15 HB2 -0.01 0.07 0.03 -0.04 3.95 4.01 1bboA2 SER 15 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 1bboA2 MET 16 H -0.05 -0.01 -0.75 -0.55 8.47 7.11 1bboA2 MET 16 HA 0.02 0.07 0.44 -0.75 4.52 4.29 1bboA2 MET 16 HB2 -0.04 0.06 0.06 -0.04 2.15 2.19 1bboA2 MET 16 HB3 0.00 0.03 -0.05 -0.04 2.03 1.97 1bboA2 MET 16 HG2 0.00 0.03 -0.01 -0.04 2.63 2.61 1bboA2 MET 16 HG3 -0.02 -0.08 -0.06 -0.04 2.56 2.36 1bboA2 MET 16 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1bboA2 LEU 17 H -0.02 0.43 0.16 -0.55 8.37 8.40 1bboA2 LEU 17 HA 0.09 0.01 0.50 -0.75 4.35 4.19 1bboA2 LEU 17 HB2 0.09 0.11 0.22 -0.04 1.64 2.03 1bboA2 LEU 17 HB3 0.18 -0.07 0.20 -0.04 1.64 1.90 1bboA2 LEU 17 HG 0.20 -0.01 -0.07 -0.04 1.64 1.72 1bboA2 LEU 17 HD13 0.13 -0.04 -0.20 -0.04 0.93 0.78 1bboA2 LEU 17 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 1bboA2 LYS 18 H 0.07 0.57 0.02 -0.55 8.42 8.53 1bboA2 LYS 18 HA 0.09 0.00 0.26 -0.75 4.32 3.92 1bboA2 LYS 18 HB2 0.04 0.03 -0.19 -0.04 1.87 1.70 1bboA2 LYS 18 HB3 0.04 0.04 -0.13 -0.04 1.79 1.70 1bboA2 LYS 18 HG2 0.07 0.04 -0.02 -0.04 1.46 1.51 1bboA2 LYS 18 HG3 0.08 -0.09 -0.13 -0.04 1.46 1.27 1bboA2 LYS 18 HD2 0.04 -0.07 -0.08 -0.04 1.69 1.54 1bboA2 LYS 18 HD3 0.03 0.02 -0.10 -0.04 1.68 1.59 1bboA2 LYS 18 HE2 0.04 0.03 -0.04 -0.04 2.99 2.97 1bboA2 LYS 18 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1bboA2 LYS 19 H 0.05 0.41 -0.46 -0.55 8.42 7.87 1bboA2 LYS 19 HA 0.03 0.02 0.46 -0.75 4.32 4.08 1bboA2 LYS 19 HB2 0.04 0.23 0.19 -0.04 1.87 2.29 1bboA2 LYS 19 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 1bboA2 LYS 19 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1bboA2 LYS 19 HG3 0.02 -0.03 0.04 -0.04 1.46 1.44 1bboA2 LYS 19 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1bboA2 LYS 19 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1bboA2 LYS 19 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 1bboA2 LYS 19 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1bboA2 HIS 20 H 0.14 0.42 -0.08 -0.55 8.41 8.35 1bboA2 HIS 20 HA -0.00 -0.01 0.45 -0.75 4.63 4.31 1bboA2 HIS 20 HB2 0.03 0.04 0.19 -0.04 3.26 3.49 1bboA2 HIS 20 HB3 0.06 0.02 0.29 -0.04 3.20 3.54 1bboA2 HIS 20 HD2 0.18 0.03 -0.50 -0.04 6.97 6.63 1bboA2 HIS 20 HE1 0.08 -0.00 0.03 -0.04 7.75 7.81 1bboA2 ILE 21 H 0.23 0.69 -0.04 -0.55 8.25 8.58 1bboA2 ILE 21 HA 0.39 -0.02 0.36 -0.75 4.18 4.15 1bboA2 ILE 21 HB 0.15 -0.02 -0.00 -0.04 1.89 1.97 1bboA2 ILE 21 HG12 0.08 0.01 -0.02 -0.04 1.49 1.52 1bboA2 ILE 21 HG13 0.11 0.01 0.05 -0.04 1.21 1.34 1bboA2 ILE 21 HG23 0.08 0.05 -0.13 -0.04 0.93 0.89 1bboA2 ILE 21 HD13 0.13 -0.02 0.01 -0.04 0.88 0.96 1bboA2 ARG 22 H 0.06 0.35 -0.65 -0.55 8.46 7.67 1bboA2 ARG 22 HA 0.03 0.03 0.50 -0.75 4.34 4.14 1bboA2 ARG 22 HB2 0.01 0.22 0.21 -0.04 1.90 2.30 1bboA2 ARG 22 HB3 -0.01 -0.10 0.09 -0.04 1.80 1.74 1bboA2 ARG 22 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1bboA2 ARG 22 HG3 0.04 0.14 0.05 -0.04 1.67 1.85 1bboA2 ARG 22 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1bboA2 ARG 22 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 1bboA2 THR 23 H -0.10 0.56 -0.26 -0.55 8.28 7.93 1bboA2 THR 23 HA -0.15 0.02 0.45 -0.75 4.39 3.95 1bboA2 THR 23 HB -0.52 0.06 0.12 -0.04 4.32 3.93 1bboA2 THR 23 HG23 -0.19 -0.03 0.10 -0.04 1.22 1.06 1bboA2 HIS 24 H -0.02 0.25 -0.98 -0.55 8.41 7.12 1bboA2 HIS 24 HA -0.11 0.15 0.74 -0.75 4.63 4.66 1bboA2 HIS 24 HB2 0.00 0.25 0.09 -0.04 3.26 3.57 1bboA2 HIS 24 HB3 -0.00 -0.03 0.14 -0.04 3.20 3.26 1bboA2 HIS 24 HD2 0.12 0.01 -0.02 -0.04 6.97 7.04 1bboA2 HIS 24 HE1 0.14 -0.02 -0.02 -0.04 7.75 7.82 1bboA2 THR 25 H -0.03 0.31 -0.25 -0.55 8.28 7.75 1bboA2 THR 25 HA 0.00 0.18 0.73 -0.75 4.39 4.55 1bboA2 THR 25 HB -0.01 -0.01 0.13 -0.04 4.32 4.38 1bboA2 THR 25 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1bboA2 ASP 26 H -0.04 0.08 0.13 -0.55 8.40 8.02 1bboA2 ASP 26 HA -0.05 0.20 0.46 -0.75 4.63 4.49 1bboA2 ASP 26 HB2 -0.02 -0.05 -0.09 -0.04 2.71 2.51 1bboA2 ASP 26 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 1bboA2 VAL 27 H -0.06 0.09 0.02 -0.55 8.24 7.74 1bboA2 VAL 27 HA -0.04 0.20 0.71 -0.75 4.13 4.24 1bboA2 VAL 27 HB -0.03 -0.01 0.08 -0.04 2.12 2.11 1bboA2 VAL 27 HG13 -0.06 -0.02 0.03 -0.04 0.97 0.87 1bboA2 VAL 27 HG23 -0.03 0.00 0.11 -0.04 0.95 0.99 1bboA2 ARG 28 H -0.07 0.31 -0.80 -0.55 8.46 7.34 1bboA2 ARG 28 HA -0.11 0.16 0.64 -0.75 4.34 4.28 1bboA2 ARG 28 HB2 -0.24 0.03 -0.23 -0.04 1.90 1.42 1bboA2 ARG 28 HB3 -0.27 -0.05 -0.39 -0.04 1.80 1.05 1bboA2 ARG 28 HG2 -0.14 -0.24 -0.45 -0.04 1.67 0.80 1bboA2 ARG 28 HG3 -0.15 0.03 -0.71 -0.04 1.67 0.80 1bboA2 ARG 28 HD2 -0.34 0.05 -0.01 -0.04 3.22 2.88 1bboA2 ARG 28 HD3 -0.27 -0.02 -0.27 -0.04 3.22 2.61 1bboA2 PRO 29 HA -0.06 0.09 0.32 -0.51 4.44 4.28 1bboA2 PRO 29 HB2 -0.54 0.01 -0.07 -0.04 2.28 1.63 1bboA2 PRO 29 HB3 -0.17 0.02 0.08 -0.04 2.02 1.92 1bboA2 PRO 29 HG2 -0.30 0.03 0.04 -0.04 2.03 1.76 1bboA2 PRO 29 HG3 -0.14 0.03 0.02 -0.04 2.03 1.89 1bboA2 PRO 29 HD2 -0.14 0.16 0.15 -0.04 3.68 3.80 1bboA2 PRO 29 HD3 -0.11 0.11 -0.28 -0.04 3.65 3.32 1bboA2 TYR 30 H -0.25 0.24 -0.48 -0.55 8.29 7.25 1bboA2 TYR 30 HA -0.00 0.13 0.61 -0.75 4.56 4.54 1bboA2 TYR 30 HB2 0.09 0.09 0.11 -0.04 3.06 3.31 1bboA2 TYR 30 HB3 0.10 -0.05 0.00 -0.04 2.98 2.99 1bboA2 TYR 30 HD2 0.02 0.10 -0.36 -0.04 7.15 6.87 1bboA2 TYR 30 HE2 0.00 0.13 -0.04 -0.04 6.85 6.90 1bboA2 HIS 31 H 0.08 0.37 0.07 -0.55 8.41 8.38 1bboA2 HIS 31 HA 0.09 0.12 0.76 -0.75 4.63 4.84 1bboA2 HIS 31 HB2 0.04 -0.03 -0.03 -0.04 3.26 3.20 1bboA2 HIS 31 HB3 0.03 0.10 -0.09 -0.04 3.20 3.20 1bboA2 HIS 31 HD2 -0.03 0.08 0.06 -0.04 6.97 7.04 1bboA2 HIS 31 HE1 -0.09 -0.12 -0.14 -0.04 7.75 7.36 1bboA2 CYS 32 H 0.27 0.53 0.14 -0.55 8.50 8.89 1bboA2 CYS 32 HA 0.35 0.01 0.41 -0.75 4.58 4.59 1bboA2 CYS 32 HB2 0.47 0.03 0.05 -0.04 2.97 3.48 1bboA2 CYS 32 HB3 0.31 0.05 0.02 -0.04 2.97 3.31 1bboA2 THR 33 H 0.30 0.11 0.17 -0.55 8.28 8.30 1bboA2 THR 33 HA 0.01 0.13 0.36 -0.75 4.39 4.13 1bboA2 THR 33 HB -0.25 -0.00 0.03 -0.04 4.32 4.07 1bboA2 THR 33 HG23 -0.14 0.00 0.11 -0.04 1.22 1.14 1bboA2 TYR 34 H 0.40 -0.18 -0.79 -0.55 8.29 7.16 1bboA2 TYR 34 HA -0.02 0.21 0.90 -0.75 4.56 4.89 1bboA2 TYR 34 HB2 -0.27 -0.21 0.16 -0.04 3.06 2.69 1bboA2 TYR 34 HB3 -0.34 0.01 0.02 -0.04 2.98 2.63 1bboA2 TYR 34 HD2 0.05 -0.09 -0.02 -0.04 7.15 7.05 1bboA2 TYR 34 HE2 0.07 -0.05 -0.01 -0.04 6.85 6.83 1bboA2 CYS 35 H 0.29 -0.04 0.07 -0.55 8.50 8.27 1bboA2 CYS 35 HA 0.10 0.09 0.36 -0.75 4.58 4.38 1bboA2 CYS 35 HB2 0.23 0.02 0.10 -0.04 2.97 3.27 1bboA2 CYS 35 HB3 0.16 -0.15 0.25 -0.04 2.97 3.20 1bboA2 ASN 36 H 0.12 0.04 0.20 -0.55 8.53 8.34 1bboA2 ASN 36 HA 0.06 0.31 0.83 -0.75 4.76 5.21 1bboA2 ASN 36 HB2 0.04 0.03 0.01 -0.04 2.88 2.92 1bboA2 ASN 36 HB3 0.07 -0.05 0.04 -0.04 2.79 2.81 1bboA2 ASN 36 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 1bboA2 ASN 36 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.72 1bboA2 PHE 37 H 0.19 -0.13 0.05 -0.55 8.34 7.91 1bboA2 PHE 37 HA -0.11 0.17 0.60 -0.75 4.62 4.52 1bboA2 PHE 37 HB2 -0.09 -0.07 0.13 -0.04 3.15 3.09 1bboA2 PHE 37 HB3 -0.22 -0.02 -0.02 -0.04 3.06 2.76 1bboA2 PHE 37 HD2 -0.57 -0.03 -0.03 -0.04 7.28 6.61 1bboA2 PHE 37 HE2 -0.18 -0.02 0.04 -0.04 7.38 7.18 1bboA2 PHE 37 HZ -0.05 -0.03 0.04 -0.04 7.32 7.23 1bboA2 SER 38 H -1.36 0.22 0.21 -0.55 8.46 6.98 1bboA2 SER 38 HA -0.26 0.17 0.76 -0.75 4.49 4.40 1bboA2 SER 38 HB2 -0.05 0.04 -0.35 -0.04 3.95 3.54 1bboA2 SER 38 HB3 -0.37 -0.07 -0.16 -0.04 3.93 3.29 1bboA2 PHE 39 H 0.10 0.63 0.18 -0.55 8.34 8.71 1bboA2 PHE 39 HA -0.07 0.19 0.89 -0.75 4.62 4.88 1bboA2 PHE 39 HB2 0.03 0.15 0.05 -0.04 3.15 3.34 1bboA2 PHE 39 HB3 0.01 -0.15 0.13 -0.04 3.06 3.01 1bboA2 PHE 39 HD2 0.09 0.15 -0.03 -0.04 7.28 7.45 1bboA2 PHE 39 HE2 0.12 0.02 -0.14 -0.04 7.38 7.33 1bboA2 PHE 39 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.02 1bboA2 LYS 40 H 0.08 0.15 0.20 -0.55 8.42 8.30 1bboA2 LYS 40 HA 0.08 0.16 0.71 -0.75 4.32 4.51 1bboA2 LYS 40 HB2 -0.03 0.09 0.17 -0.04 1.87 2.05 1bboA2 LYS 40 HB3 0.03 -0.08 0.13 -0.04 1.79 1.82 1bboA2 LYS 40 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1bboA2 LYS 40 HG3 0.06 -0.06 0.11 -0.04 1.46 1.53 1bboA2 LYS 40 HD2 -0.01 0.03 0.24 -0.04 1.69 1.90 1bboA2 LYS 40 HD3 -0.04 0.07 0.16 -0.04 1.68 1.84 1bboA2 LYS 40 HE2 -0.02 -0.01 0.07 -0.04 2.99 3.00 1bboA2 LYS 40 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.98 1bboA2 THR 41 H 0.13 -0.01 -0.06 -0.55 8.28 7.80 1bboA2 THR 41 HA 0.02 0.28 0.91 -0.75 4.39 4.84 1bboA2 THR 41 HB -0.06 0.01 0.12 -0.04 4.32 4.35 1bboA2 THR 41 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 1bboA2 LYS 42 H -0.42 0.23 0.16 -0.55 8.42 7.83 1bboA2 LYS 42 HA -0.90 0.18 0.50 -0.75 4.32 3.36 1bboA2 LYS 42 HB2 -0.66 0.07 0.09 -0.04 1.87 1.33 1bboA2 LYS 42 HB3 -0.26 0.00 0.04 -0.04 1.79 1.53 1bboA2 LYS 42 HG2 -0.18 -0.04 0.00 -0.04 1.46 1.20 1bboA2 LYS 42 HG3 -0.26 0.04 0.07 -0.04 1.46 1.27 1bboA2 LYS 42 HD2 0.01 0.05 -0.00 -0.04 1.69 1.71 1bboA2 LYS 42 HD3 -0.06 0.00 0.00 -0.04 1.68 1.59 1bboA2 LYS 42 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1bboA2 LYS 42 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1bboA2 GLY 43 H -0.20 0.03 -0.17 -0.55 8.43 7.54 1bboA2 GLY 43 HA2 -0.12 0.14 0.39 -0.51 4.01 3.91 1bboA2 GLY 43 HA3 -0.10 0.07 0.27 -0.51 4.01 3.74 1bboA2 ASN 44 H -0.13 0.07 -0.15 -0.55 8.53 7.77 1bboA2 ASN 44 HA -0.16 0.07 0.31 -0.75 4.76 4.23 1bboA2 ASN 44 HB2 -0.11 0.02 0.06 -0.04 2.88 2.80 1bboA2 ASN 44 HB3 -0.40 0.08 -0.05 -0.04 2.79 2.38 1bboA2 ASN 44 HD21 0.28 0.01 0.06 -0.04 7.03 7.34 1bboA2 ASN 44 HD22 0.11 0.04 0.03 -0.04 7.74 7.88 1bboA2 LEU 45 H -0.34 0.13 -0.64 -0.55 8.37 6.98 1bboA2 LEU 45 HA -0.50 0.04 0.29 -0.75 4.35 3.42 1bboA2 LEU 45 HB2 -0.18 0.02 0.08 -0.04 1.64 1.52 1bboA2 LEU 45 HB3 -0.15 0.12 0.12 -0.04 1.64 1.69 1bboA2 LEU 45 HG 0.08 0.02 -0.08 -0.04 1.64 1.62 1bboA2 LEU 45 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.68 1bboA2 LEU 45 HD23 0.25 0.03 -0.23 -0.04 0.89 0.90 1bboA2 THR 46 H -0.16 0.46 -0.04 -0.55 8.28 7.99 1bboA2 THR 46 HA -0.07 0.01 0.33 -0.75 4.39 3.92 1bboA2 THR 46 HB -0.09 0.09 0.09 -0.04 4.32 4.37 1bboA2 THR 46 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.13 1bboA2 LYS 47 H -0.15 0.33 -0.66 -0.55 8.42 7.39 1bboA2 LYS 47 HA -0.08 0.03 0.53 -0.75 4.32 4.05 1bboA2 LYS 47 HB2 -0.12 0.05 0.17 -0.04 1.87 1.92 1bboA2 LYS 47 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.65 1bboA2 LYS 47 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 1bboA2 LYS 47 HG3 -0.06 -0.01 -0.03 -0.04 1.46 1.31 1bboA2 LYS 47 HD2 -0.05 -0.05 -0.09 -0.04 1.69 1.45 1bboA2 LYS 47 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1bboA2 LYS 47 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1bboA2 LYS 47 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1bboA2 HIS 48 H -0.15 0.71 0.15 -0.55 8.41 8.57 1bboA2 HIS 48 HA -0.08 -0.02 0.39 -0.75 4.63 4.17 1bboA2 HIS 48 HB2 -0.11 -0.05 0.07 -0.04 3.26 3.14 1bboA2 HIS 48 HB3 -0.21 0.09 0.08 -0.04 3.20 3.12 1bboA2 HIS 48 HD2 0.22 -0.00 -0.10 -0.04 6.97 7.04 1bboA2 HIS 48 HE1 0.06 -0.01 0.04 -0.04 7.75 7.79 1bboA2 MET 49 H -0.11 0.26 -0.84 -0.55 8.47 7.23 1bboA2 MET 49 HA -0.30 0.07 0.64 -0.75 4.52 4.18 1bboA2 MET 49 HB2 -0.07 0.09 0.05 -0.04 2.15 2.18 1bboA2 MET 49 HB3 -0.06 -0.03 -0.08 -0.04 2.03 1.81 1bboA2 MET 49 HG2 0.01 -0.05 -0.19 -0.04 2.63 2.36 1bboA2 MET 49 HG3 0.03 -0.04 -0.13 -0.04 2.56 2.38 1bboA2 MET 49 HE3 0.18 0.00 -0.01 -0.04 2.10 2.23 1bboA2 LYS 50 H -0.11 0.40 0.04 -0.55 8.42 8.20 1bboA2 LYS 50 HA -0.08 -0.03 0.35 -0.75 4.32 3.81 1bboA2 LYS 50 HB2 -0.07 0.08 0.22 -0.04 1.87 2.07 1bboA2 LYS 50 HB3 -0.07 0.02 0.16 -0.04 1.79 1.86 1bboA2 LYS 50 HG2 -0.06 -0.03 -0.17 -0.04 1.46 1.16 1bboA2 LYS 50 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 1bboA2 LYS 50 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1bboA2 LYS 50 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1bboA2 LYS 50 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1bboA2 LYS 50 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1bboA2 SER 51 H -0.13 0.25 -0.37 -0.55 8.46 7.66 1bboA2 SER 51 HA -0.09 -0.01 0.33 -0.75 4.49 3.97 1bboA2 SER 51 HB2 -0.10 0.06 0.06 -0.04 3.95 3.93 1bboA2 SER 51 HB3 -0.22 0.06 -0.04 -0.04 3.93 3.69 1bboA2 LYS 52 H -0.08 0.10 0.14 -0.55 8.42 8.02 1bboA2 LYS 52 HA -0.09 0.11 0.37 -0.75 4.32 3.95 1bboA2 LYS 52 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 1bboA2 LYS 52 HB3 -0.05 0.02 0.16 -0.04 1.79 1.88 1bboA2 LYS 52 HG2 -0.05 0.07 0.05 -0.04 1.46 1.48 1bboA2 LYS 52 HG3 -0.05 -0.04 0.10 -0.04 1.46 1.42 1bboA2 LYS 52 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 1bboA2 LYS 52 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.63 1bboA2 LYS 52 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1bboA2 LYS 52 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 1bboA2 ALA 53 H -0.21 -0.05 -1.26 -0.55 8.40 6.34 1bboA2 ALA 53 HA -0.16 -0.00 0.27 -0.75 4.34 3.70 1bboA2 ALA 53 HB3 -0.67 0.03 0.08 -0.04 1.41 0.81 1bboA2 HIS 54 H -0.88 0.20 -0.07 -0.55 8.41 7.12 1bboA2 HIS 54 HA -0.20 0.11 0.67 -0.75 4.63 4.46 1bboA2 HIS 54 HB2 -0.80 0.00 0.09 -0.04 3.26 2.52 1bboA2 HIS 54 HB3 -0.21 0.10 -0.02 -0.04 3.20 3.02 1bboA2 HIS 54 HD2 -0.65 0.01 0.12 -0.04 6.97 6.41 1bboA2 HIS 54 HE1 0.10 0.01 -0.00 -0.04 7.75 7.82 1bboA2 SER 55 H -0.14 0.04 -0.03 -0.55 8.46 7.79 1bboA2 SER 55 HA -0.05 0.14 0.65 -0.75 4.49 4.47 1bboA2 SER 55 HB2 -0.05 -0.03 -0.06 -0.04 3.95 3.78 1bboA2 SER 55 HB3 -0.13 0.03 -0.06 -0.04 3.93 3.73 1bboA2 LYS 56 H -0.08 0.14 0.04 -0.55 8.42 7.97 1bboA2 LYS 56 HA -0.01 0.22 0.78 -0.75 4.32 4.56 1bboA2 LYS 56 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 1bboA2 LYS 56 HB3 -0.02 0.00 0.19 -0.04 1.79 1.92 1bboA2 LYS 56 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 1bboA2 LYS 56 HG3 -0.04 -0.06 -0.22 -0.04 1.46 1.10 1bboA2 LYS 56 HD2 -0.05 0.12 -0.01 -0.04 1.69 1.70 1bboA2 LYS 56 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1bboA2 LYS 56 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 1bboA2 LYS 56 HE3 -0.05 0.04 -0.09 -0.04 2.99 2.85 1bboA2 LYS 57 H -0.01 0.06 -0.54 -0.55 8.42 7.38 1bboA2 LYS 57 HA 0.01 0.13 0.24 -0.75 4.32 3.94 1bboA2 LYS 57 HB2 -0.02 0.09 -0.45 -0.04 1.87 1.45 1bboA2 LYS 57 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 1bboA2 LYS 57 HG2 -0.00 0.04 0.11 -0.04 1.46 1.57 1bboA2 LYS 57 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1bboA2 LYS 57 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1bboA2 LYS 57 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1bboA2 LYS 57 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1bboA2 LYS 57 HE3 0.00 0.01 0.02 -0.04 2.99 2.98