============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 -9.723 -4.280 38.908 -99.200 -91.000 PHE 11 1.000 -11.091 -3.848 30.462 -99.200 -91.000 HIS 20 0.900 -13.434 -1.097 28.110 -99.200 -91.000 HIS 24 0.900 -17.498 2.051 27.008 -99.200 -91.000 TYR 30 0.840 -1.657 11.935 29.446 -99.200 -91.000 TYR 34 0.840 5.382 19.249 18.238 -99.200 -91.000 PHE 39 1.000 -2.036 11.579 20.621 -99.200 -91.000 HIS 40 0.900 -5.611 6.862 28.997 -99.200 -91.000 HIS 48 0.900 0.698 12.908 17.485 -99.200 -91.000 PHE 50 1.000 10.105 11.041 21.608 -99.200 -91.000 HIS 52 0.900 3.408 16.571 15.054 -99.200 -91.000 HIS 58 0.900 12.354 1.960 20.661 -99.200 -91.000 PHE 67 1.000 11.613 0.077 12.585 -99.200 -91.000 HIS 76 0.900 12.629 -3.545 10.815 -99.200 -91.000 HIS 80 0.900 15.758 -7.491 9.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmkA8 SER 1 HA -0.29 -0.02 0.21 -0.75 4.49 3.64 2kmkA8 SER 1 HB2 -0.10 -0.01 -0.01 -0.04 3.95 3.78 2kmkA8 SER 1 HB3 -0.13 -0.00 -0.09 -0.04 3.93 3.66 2kmkA8 PHE 2 H 0.13 0.73 0.22 -0.55 8.34 8.87 2kmkA8 PHE 2 HA 0.05 0.21 0.96 -0.75 4.62 5.08 2kmkA8 PHE 2 HB2 0.17 -0.10 0.03 -0.04 3.15 3.20 2kmkA8 PHE 2 HB3 0.08 0.02 0.00 -0.04 3.06 3.13 2kmkA8 PHE 2 HD2 0.07 0.14 -0.28 -0.04 7.28 7.17 2kmkA8 PHE 2 HE2 0.04 0.15 -0.14 -0.04 7.38 7.38 2kmkA8 PHE 2 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 2kmkA8 ASP 3 H 0.13 0.23 0.11 -0.55 8.40 8.32 2kmkA8 ASP 3 HA 0.07 0.11 0.95 -0.75 4.63 5.01 2kmkA8 ASP 3 HB2 0.02 0.07 -0.07 -0.04 2.71 2.69 2kmkA8 ASP 3 HB3 0.01 -0.00 -0.08 -0.04 2.70 2.58 2kmkA8 CYS 4 H 0.10 0.67 0.34 -0.55 8.50 9.06 2kmkA8 CYS 4 HA 0.17 0.06 0.53 -0.75 4.58 4.59 2kmkA8 CYS 4 HB2 0.21 0.08 0.11 -0.04 2.97 3.32 2kmkA8 CYS 4 HB3 0.10 -0.11 0.36 -0.04 2.97 3.28 2kmkA8 LYS 5 H 0.09 0.17 0.13 -0.55 8.42 8.26 2kmkA8 LYS 5 HA 0.03 0.22 0.63 -0.75 4.32 4.45 2kmkA8 LYS 5 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 2kmkA8 LYS 5 HB3 0.01 0.04 0.17 -0.04 1.79 1.98 2kmkA8 LYS 5 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 2kmkA8 LYS 5 HG3 0.06 0.05 -0.15 -0.04 1.46 1.38 2kmkA8 LYS 5 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2kmkA8 LYS 5 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2kmkA8 LYS 5 HE2 0.07 0.04 0.04 -0.04 2.99 3.11 2kmkA8 LYS 5 HE3 0.06 -0.08 0.07 -0.04 2.99 3.00 2kmkA8 ILE 6 H 0.05 -0.09 -0.68 -0.55 8.25 6.98 2kmkA8 ILE 6 HA -0.12 0.28 0.86 -0.75 4.18 4.44 2kmkA8 ILE 6 HB -0.67 -0.28 0.15 -0.04 1.89 1.04 2kmkA8 ILE 6 HG12 -0.07 -0.23 -0.45 -0.04 1.49 0.70 2kmkA8 ILE 6 HG13 -0.24 0.01 -0.04 -0.04 1.21 0.90 2kmkA8 ILE 6 HG23 -0.70 0.04 -0.03 -0.04 0.93 0.20 2kmkA8 ILE 6 HD13 -0.14 0.05 -0.04 -0.04 0.88 0.71 2kmkA8 CYS 7 H 0.12 -0.02 0.08 -0.55 8.50 8.13 2kmkA8 CYS 7 HA 0.07 0.22 0.64 -0.75 4.58 4.76 2kmkA8 CYS 7 HB2 0.16 0.07 0.03 -0.04 2.97 3.19 2kmkA8 CYS 7 HB3 0.35 0.03 0.07 -0.04 2.97 3.38 2kmkA8 GLY 8 H 0.18 -0.16 0.04 -0.55 8.43 7.95 2kmkA8 GLY 8 HA2 0.04 0.21 0.27 -0.51 4.01 4.02 2kmkA8 GLY 8 HA3 0.03 0.29 0.94 -0.51 4.01 4.76 2kmkA8 LYS 9 H 0.02 0.02 0.28 -0.55 8.42 8.18 2kmkA8 LYS 9 HA -0.13 0.23 0.82 -0.75 4.32 4.48 2kmkA8 LYS 9 HB2 -0.03 0.08 -0.05 -0.04 1.87 1.83 2kmkA8 LYS 9 HB3 -0.14 -0.08 0.07 -0.04 1.79 1.59 2kmkA8 LYS 9 HG2 -0.86 0.18 0.03 -0.04 1.46 0.77 2kmkA8 LYS 9 HG3 -0.26 -0.02 0.17 -0.04 1.46 1.31 2kmkA8 LYS 9 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 2kmkA8 LYS 9 HD3 0.11 -0.04 -0.00 -0.04 1.68 1.71 2kmkA8 LYS 9 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 2kmkA8 LYS 9 HE3 -0.22 0.03 0.07 -0.04 2.99 2.82 2kmkA8 SER 10 H -0.42 0.16 0.17 -0.55 8.46 7.82 2kmkA8 SER 10 HA -0.25 0.23 1.15 -0.75 4.49 4.87 2kmkA8 SER 10 HB2 -0.11 0.05 -0.04 -0.04 3.95 3.81 2kmkA8 SER 10 HB3 -0.16 0.00 -0.07 -0.04 3.93 3.66 2kmkA8 PHE 11 H 0.05 0.70 0.30 -0.55 8.34 8.83 2kmkA8 PHE 11 HA 0.05 0.08 0.75 -0.75 4.62 4.75 2kmkA8 PHE 11 HB2 0.14 0.03 0.01 -0.04 3.15 3.29 2kmkA8 PHE 11 HB3 0.07 -0.15 -0.01 -0.04 3.06 2.93 2kmkA8 PHE 11 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 2kmkA8 PHE 11 HE2 -0.25 -0.03 -0.09 -0.04 7.38 6.97 2kmkA8 PHE 11 HZ -0.95 -0.04 -0.08 -0.04 7.32 6.22 2kmkA8 LYS 12 H 0.16 0.19 0.15 -0.55 8.42 8.37 2kmkA8 LYS 12 HA 0.10 0.15 0.50 -0.75 4.32 4.32 2kmkA8 LYS 12 HB2 0.07 -0.01 0.15 -0.04 1.87 2.04 2kmkA8 LYS 12 HB3 0.11 -0.01 -0.02 -0.04 1.79 1.83 2kmkA8 LYS 12 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 2kmkA8 LYS 12 HG3 0.04 0.07 0.15 -0.04 1.46 1.68 2kmkA8 LYS 12 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 2kmkA8 LYS 12 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 2kmkA8 LYS 12 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2kmkA8 LYS 12 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 2kmkA8 ARG 13 H 0.30 0.01 -0.24 -0.55 8.46 7.97 2kmkA8 ARG 13 HA 0.36 0.31 0.92 -0.75 4.34 5.18 2kmkA8 ARG 13 HB2 0.10 -0.02 0.09 -0.04 1.90 2.03 2kmkA8 ARG 13 HB3 0.00 -0.18 0.04 -0.04 1.80 1.62 2kmkA8 ARG 13 HG2 0.14 0.21 -0.15 -0.04 1.67 1.82 2kmkA8 ARG 13 HG3 0.07 0.03 -0.03 -0.04 1.67 1.70 2kmkA8 ARG 13 HD2 0.06 0.08 0.04 -0.04 3.22 3.36 2kmkA8 ARG 13 HD3 0.02 -0.10 0.06 -0.04 3.22 3.16 2kmkA8 SER 14 H -0.65 0.31 0.13 -0.55 8.46 7.70 2kmkA8 SER 14 HA -1.35 0.12 0.36 -0.75 4.49 2.87 2kmkA8 SER 14 HB2 -1.17 0.12 0.11 -0.04 3.95 2.98 2kmkA8 SER 14 HB3 -0.43 -0.01 0.10 -0.04 3.93 3.55 2kmkA8 SER 15 H -0.20 0.10 -0.30 -0.55 8.46 7.50 2kmkA8 SER 15 HA -0.11 0.12 0.45 -0.75 4.49 4.19 2kmkA8 SER 15 HB2 -0.03 0.05 0.00 -0.04 3.95 3.93 2kmkA8 SER 15 HB3 -0.05 0.08 0.08 -0.04 3.93 3.99 2kmkA8 THR 16 H -0.05 0.11 -0.23 -0.55 8.28 7.56 2kmkA8 THR 16 HA -0.06 0.06 0.38 -0.75 4.39 4.03 2kmkA8 THR 16 HB 0.27 0.06 0.02 -0.04 4.32 4.63 2kmkA8 THR 16 HG23 0.10 0.01 0.05 -0.04 1.22 1.34 2kmkA8 LEU 17 H -0.19 0.37 -0.43 -0.55 8.37 7.57 2kmkA8 LEU 17 HA -1.09 0.05 0.43 -0.75 4.35 2.99 2kmkA8 LEU 17 HB2 0.14 0.02 -0.04 -0.04 1.64 1.72 2kmkA8 LEU 17 HB3 -0.20 0.10 0.16 -0.04 1.64 1.65 2kmkA8 LEU 17 HG -0.07 0.01 -0.37 -0.04 1.64 1.17 2kmkA8 LEU 17 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.82 2kmkA8 LEU 17 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 2kmkA8 SER 18 H -0.20 0.80 0.03 -0.55 8.46 8.55 2kmkA8 SER 18 HA -0.10 0.02 0.37 -0.75 4.49 4.02 2kmkA8 SER 18 HB2 -0.11 0.05 0.15 -0.04 3.95 4.00 2kmkA8 SER 18 HB3 -0.09 0.05 0.26 -0.04 3.93 4.11 2kmkA8 THR 19 H -0.15 0.72 -0.08 -0.55 8.28 8.23 2kmkA8 THR 19 HA -0.46 -0.01 0.35 -0.75 4.39 3.52 2kmkA8 THR 19 HB -0.12 0.11 0.08 -0.04 4.32 4.35 2kmkA8 THR 19 HG23 -0.15 -0.02 -0.06 -0.04 1.22 0.95 2kmkA8 HIS 20 H -0.28 0.36 -0.55 -0.55 8.41 7.40 2kmkA8 HIS 20 HA -0.24 0.01 0.50 -0.75 4.63 4.15 2kmkA8 HIS 20 HB2 -1.02 0.07 0.14 -0.04 3.26 2.41 2kmkA8 HIS 20 HB3 -0.75 0.10 0.26 -0.04 3.20 2.76 2kmkA8 HIS 20 HD2 0.13 -0.00 -0.18 -0.04 6.97 6.87 2kmkA8 HIS 20 HE1 0.17 0.03 0.00 -0.04 7.75 7.91 2kmkA8 LEU 21 H -0.10 1.03 0.11 -0.55 8.37 8.86 2kmkA8 LEU 21 HA 0.13 -0.04 0.37 -0.75 4.35 4.06 2kmkA8 LEU 21 HB2 -0.05 0.12 0.18 -0.04 1.64 1.85 2kmkA8 LEU 21 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2kmkA8 LEU 21 HG 0.06 0.04 -0.00 -0.04 1.64 1.70 2kmkA8 LEU 21 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2kmkA8 LEU 21 HD23 0.14 -0.02 0.01 -0.04 0.89 0.98 2kmkA8 LEU 22 H -0.18 0.68 -0.36 -0.55 8.37 7.97 2kmkA8 LEU 22 HA -0.11 -0.01 0.37 -0.75 4.35 3.85 2kmkA8 LEU 22 HB2 -0.39 0.26 0.17 -0.04 1.64 1.64 2kmkA8 LEU 22 HB3 -0.25 -0.18 0.07 -0.04 1.64 1.23 2kmkA8 LEU 22 HG -0.24 0.22 -0.32 -0.04 1.64 1.25 2kmkA8 LEU 22 HD13 -0.25 -0.03 -0.03 -0.04 0.93 0.57 2kmkA8 LEU 22 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.69 2kmkA8 ILE 23 H -0.32 0.43 -0.37 -0.55 8.25 7.45 2kmkA8 ILE 23 HA -0.20 -0.03 0.46 -0.75 4.18 3.65 2kmkA8 ILE 23 HB -0.75 0.21 0.24 -0.04 1.89 1.55 2kmkA8 ILE 23 HG12 -0.19 -0.07 0.07 -0.04 1.49 1.27 2kmkA8 ILE 23 HG13 -0.29 0.25 0.19 -0.04 1.21 1.33 2kmkA8 ILE 23 HG23 -0.33 -0.02 -0.02 -0.04 0.93 0.51 2kmkA8 ILE 23 HD13 -0.23 -0.03 0.04 -0.04 0.88 0.62 2kmkA8 HIS 24 H -0.25 0.37 -0.28 -0.55 8.41 7.71 2kmkA8 HIS 24 HA -0.07 0.09 0.62 -0.75 4.63 4.52 2kmkA8 HIS 24 HB2 -0.05 0.10 0.12 -0.04 3.26 3.38 2kmkA8 HIS 24 HB3 -0.03 -0.01 0.11 -0.04 3.20 3.23 2kmkA8 HIS 24 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.90 2kmkA8 HIS 24 HE1 0.05 0.03 -0.01 -0.04 7.75 7.77 2kmkA8 SER 25 H -0.05 0.22 -0.32 -0.55 8.46 7.76 2kmkA8 SER 25 HA 0.00 0.18 0.78 -0.75 4.49 4.69 2kmkA8 SER 25 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2kmkA8 SER 25 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2kmkA8 ASP 26 H -0.06 0.23 -0.28 -0.55 8.40 7.75 2kmkA8 ASP 26 HA -0.06 -0.04 0.30 -0.75 4.63 4.08 2kmkA8 ASP 26 HB2 -0.03 0.06 -0.08 -0.04 2.71 2.63 2kmkA8 ASP 26 HB3 -0.04 -0.06 0.08 -0.04 2.70 2.64 2kmkA8 THR 27 H -0.04 0.01 -0.35 -0.55 8.28 7.35 2kmkA8 THR 27 HA -0.01 0.16 0.43 -0.75 4.39 4.22 2kmkA8 THR 27 HB -0.01 0.03 0.04 -0.04 4.32 4.35 2kmkA8 THR 27 HG23 -0.02 -0.08 0.06 -0.04 1.22 1.14 2kmkA8 ARG 28 H 0.04 -0.06 -0.15 -0.55 8.46 7.73 2kmkA8 ARG 28 HA 0.18 -0.10 0.09 -0.75 4.34 3.75 2kmkA8 ARG 28 HB2 -0.01 0.20 -0.49 -0.04 1.90 1.55 2kmkA8 ARG 28 HB3 -0.01 -0.09 -0.09 -0.04 1.80 1.56 2kmkA8 ARG 28 HG2 -0.04 0.06 -0.20 -0.04 1.67 1.45 2kmkA8 ARG 28 HG3 0.05 -0.19 -0.44 -0.04 1.67 1.06 2kmkA8 ARG 28 HD2 0.04 -0.08 -0.11 -0.04 3.22 3.03 2kmkA8 ARG 28 HD3 -0.02 0.02 -0.34 -0.04 3.22 2.84 2kmkA8 PRO 29 HA -0.04 0.19 0.45 -0.51 4.44 4.53 2kmkA8 PRO 29 HB2 -0.22 -0.02 0.18 -0.04 2.28 2.18 2kmkA8 PRO 29 HB3 -0.04 0.05 0.04 -0.04 2.02 2.04 2kmkA8 PRO 29 HG2 0.20 0.01 -0.02 -0.04 2.03 2.18 2kmkA8 PRO 29 HG3 0.12 -0.01 0.00 -0.04 2.03 2.10 2kmkA8 PRO 29 HD2 0.40 0.03 0.17 -0.04 3.68 4.23 2kmkA8 PRO 29 HD3 0.16 -0.04 -0.17 -0.04 3.65 3.56 2kmkA8 TYR 30 H 0.17 0.45 -0.73 -0.55 8.29 7.63 2kmkA8 TYR 30 HA 0.05 0.19 0.75 -0.75 4.56 4.80 2kmkA8 TYR 30 HB2 0.12 -0.07 -0.54 -0.04 3.06 2.53 2kmkA8 TYR 30 HB3 0.12 -0.07 -0.11 -0.04 2.98 2.88 2kmkA8 TYR 30 HD2 0.01 0.00 -0.28 -0.04 7.15 6.84 2kmkA8 TYR 30 HE2 -0.04 0.02 -0.00 -0.04 6.85 6.79 2kmkA8 PRO 31 HA 0.00 0.12 0.60 -0.51 4.44 4.65 2kmkA8 PRO 31 HB2 0.02 0.01 -0.08 -0.04 2.28 2.19 2kmkA8 PRO 31 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 2kmkA8 PRO 31 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 2kmkA8 PRO 31 HG3 -0.02 0.11 0.04 -0.04 2.03 2.11 2kmkA8 PRO 31 HD2 -0.01 0.07 0.05 -0.04 3.68 3.75 2kmkA8 PRO 31 HD3 -0.05 0.16 -0.46 -0.04 3.65 3.26 2kmkA8 CYS 32 H 0.04 0.69 0.15 -0.55 8.50 8.84 2kmkA8 CYS 32 HA 0.34 -0.01 0.61 -0.75 4.58 4.77 2kmkA8 CYS 32 HB2 0.21 0.04 -0.02 -0.04 2.97 3.16 2kmkA8 CYS 32 HB3 0.12 0.01 -0.20 -0.04 2.97 2.86 2kmkA8 GLN 33 H 0.24 0.09 0.15 -0.55 8.47 8.41 2kmkA8 GLN 33 HA -0.10 0.19 0.48 -0.75 4.36 4.18 2kmkA8 GLN 33 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 2kmkA8 GLN 33 HB3 -0.72 -0.00 -0.03 -0.04 2.02 1.23 2kmkA8 GLN 33 HG2 -0.19 -0.01 0.01 -0.04 2.40 2.17 2kmkA8 GLN 33 HG3 -0.27 0.04 0.10 -0.04 2.39 2.22 2kmkA8 GLN 33 HE21 -0.08 0.02 0.01 -0.04 6.97 6.88 2kmkA8 GLN 33 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 2kmkA8 TYR 34 H 0.25 -0.14 -0.22 -0.55 8.29 7.63 2kmkA8 TYR 34 HA -0.12 0.32 0.93 -0.75 4.56 4.94 2kmkA8 TYR 34 HB2 -1.54 -0.17 0.12 -0.04 3.06 1.43 2kmkA8 TYR 34 HB3 -0.51 0.10 -0.00 -0.04 2.98 2.52 2kmkA8 TYR 34 HD2 -0.05 -0.05 -0.01 -0.04 7.15 7.00 2kmkA8 TYR 34 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 2kmkA8 CYS 35 H 0.25 0.01 0.07 -0.55 8.50 8.28 2kmkA8 CYS 35 HA 0.12 0.23 0.61 -0.75 4.58 4.79 2kmkA8 CYS 35 HB2 0.20 0.06 0.13 -0.04 2.97 3.31 2kmkA8 CYS 35 HB3 0.39 0.03 0.08 -0.04 2.97 3.43 2kmkA8 GLY 36 H 0.17 -0.07 -0.28 -0.55 8.43 7.71 2kmkA8 GLY 36 HA2 0.03 0.15 0.28 -0.51 4.01 3.96 2kmkA8 GLY 36 HA3 0.03 0.24 0.80 -0.51 4.01 4.56 2kmkA8 LYS 37 H 0.05 0.04 -0.25 -0.55 8.42 7.70 2kmkA8 LYS 37 HA -0.20 0.04 0.33 -0.75 4.32 3.74 2kmkA8 LYS 37 HB2 -0.20 -0.14 0.02 -0.04 1.87 1.51 2kmkA8 LYS 37 HB3 -0.78 0.07 -0.08 -0.04 1.79 0.96 2kmkA8 LYS 37 HG2 -0.07 0.06 0.06 -0.04 1.46 1.47 2kmkA8 LYS 37 HG3 0.10 -0.02 0.02 -0.04 1.46 1.51 2kmkA8 LYS 37 HD2 0.16 0.01 0.00 -0.04 1.69 1.82 2kmkA8 LYS 37 HD3 0.18 -0.04 -0.02 -0.04 1.68 1.76 2kmkA8 LYS 37 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2kmkA8 LYS 37 HE3 0.07 -0.01 0.00 -0.04 2.99 3.00 2kmkA8 ARG 38 H -0.46 0.13 0.19 -0.55 8.46 7.77 2kmkA8 ARG 38 HA -0.29 0.11 0.89 -0.75 4.34 4.29 2kmkA8 ARG 38 HB2 -0.18 -0.06 0.07 -0.04 1.90 1.70 2kmkA8 ARG 38 HB3 -0.10 0.22 0.07 -0.04 1.80 1.95 2kmkA8 ARG 38 HG2 -0.16 -0.11 -0.20 -0.04 1.67 1.16 2kmkA8 ARG 38 HG3 -0.10 0.00 -0.00 -0.04 1.67 1.53 2kmkA8 ARG 38 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.12 2kmkA8 ARG 38 HD3 -0.06 0.05 0.05 -0.04 3.22 3.21 2kmkA8 PHE 39 H 0.03 0.58 0.02 -0.55 8.34 8.42 2kmkA8 PHE 39 HA 0.03 0.18 0.83 -0.75 4.62 4.91 2kmkA8 PHE 39 HB2 0.04 0.08 -0.02 -0.04 3.15 3.21 2kmkA8 PHE 39 HB3 -0.01 -0.20 0.09 -0.04 3.06 2.90 2kmkA8 PHE 39 HD2 -0.00 0.19 -0.08 -0.04 7.28 7.35 2kmkA8 PHE 39 HE2 -0.19 -0.02 -0.15 -0.04 7.38 6.98 2kmkA8 PHE 39 HZ -1.43 -0.04 -0.10 -0.04 7.32 5.70 2kmkA8 HIS 40 H 0.22 0.07 0.15 -0.55 8.41 8.31 2kmkA8 HIS 40 HA 0.23 0.21 0.86 -0.75 4.63 5.18 2kmkA8 HIS 40 HB2 0.04 0.02 0.01 -0.04 3.26 3.30 2kmkA8 HIS 40 HB3 0.03 -0.01 0.07 -0.04 3.20 3.25 2kmkA8 HIS 40 HD2 -0.03 0.00 -0.09 -0.04 6.97 6.81 2kmkA8 HIS 40 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2kmkA8 GLN 41 H -0.18 0.01 0.09 -0.55 8.47 7.85 2kmkA8 GLN 41 HA -0.95 0.29 0.99 -0.75 4.36 3.94 2kmkA8 GLN 41 HB2 -0.26 -0.07 0.10 -0.04 2.15 1.88 2kmkA8 GLN 41 HB3 -0.35 0.01 0.02 -0.04 2.02 1.66 2kmkA8 GLN 41 HG2 -0.75 0.14 -0.16 -0.04 2.40 1.59 2kmkA8 GLN 41 HG3 -0.34 -0.11 -0.25 -0.04 2.39 1.65 2kmkA8 GLN 41 HE21 0.26 0.03 -0.05 -0.04 6.97 7.17 2kmkA8 GLN 41 HE22 0.06 0.02 -0.03 -0.04 7.69 7.70 2kmkA8 LYS 42 H -1.15 0.28 0.09 -0.55 8.42 7.09 2kmkA8 LYS 42 HA -0.27 0.14 0.34 -0.75 4.32 3.77 2kmkA8 LYS 42 HB2 -0.08 0.12 0.16 -0.04 1.87 2.03 2kmkA8 LYS 42 HB3 -0.17 -0.15 0.19 -0.04 1.79 1.62 2kmkA8 LYS 42 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 2kmkA8 LYS 42 HG3 -0.02 -0.07 -0.14 -0.04 1.46 1.19 2kmkA8 LYS 42 HD2 0.35 0.01 0.03 -0.04 1.69 2.03 2kmkA8 LYS 42 HD3 0.24 0.05 0.03 -0.04 1.68 1.96 2kmkA8 LYS 42 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 2kmkA8 LYS 42 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.95 2kmkA8 SER 43 H -0.21 0.16 -0.04 -0.55 8.46 7.83 2kmkA8 SER 43 HA -0.18 0.07 0.32 -0.75 4.49 3.94 2kmkA8 SER 43 HB2 -0.13 0.05 0.03 -0.04 3.95 3.85 2kmkA8 SER 43 HB3 -0.12 0.05 0.10 -0.04 3.93 3.92 2kmkA8 ASP 44 H -0.25 0.12 -0.83 -0.55 8.40 6.90 2kmkA8 ASP 44 HA -0.17 0.05 0.53 -0.75 4.63 4.28 2kmkA8 ASP 44 HB2 -0.17 0.12 0.27 -0.04 2.71 2.89 2kmkA8 ASP 44 HB3 -0.12 0.01 0.06 -0.04 2.70 2.61 2kmkA8 MET 45 H -0.23 0.54 0.16 -0.55 8.47 8.40 2kmkA8 MET 45 HA -0.83 0.02 0.44 -0.75 4.52 3.40 2kmkA8 MET 45 HB2 0.16 0.09 0.02 -0.04 2.15 2.38 2kmkA8 MET 45 HB3 0.03 0.02 0.15 -0.04 2.03 2.19 2kmkA8 MET 45 HG2 0.11 -0.25 -0.01 -0.04 2.63 2.43 2kmkA8 MET 45 HG3 0.27 0.37 -0.15 -0.04 2.56 3.01 2kmkA8 MET 45 HE3 0.20 0.01 -0.05 -0.04 2.10 2.22 2kmkA8 LYS 46 H -0.13 0.68 -0.07 -0.55 8.42 8.34 2kmkA8 LYS 46 HA -0.01 -0.00 0.30 -0.75 4.32 3.85 2kmkA8 LYS 46 HB2 -0.28 0.02 0.04 -0.04 1.87 1.61 2kmkA8 LYS 46 HB3 -0.54 0.03 -0.01 -0.04 1.79 1.22 2kmkA8 LYS 46 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 2kmkA8 LYS 46 HG3 -0.07 -0.00 -0.15 -0.04 1.46 1.20 2kmkA8 LYS 46 HD2 -0.11 -0.09 -0.10 -0.04 1.69 1.34 2kmkA8 LYS 46 HD3 -0.15 0.04 -0.03 -0.04 1.68 1.50 2kmkA8 LYS 46 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2kmkA8 LYS 46 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 2kmkA8 LYS 47 H -0.23 0.39 -0.63 -0.55 8.42 7.39 2kmkA8 LYS 47 HA -0.20 0.05 0.47 -0.75 4.32 3.88 2kmkA8 LYS 47 HB2 -0.16 0.19 0.29 -0.04 1.87 2.15 2kmkA8 LYS 47 HB3 -0.08 -0.10 0.05 -0.04 1.79 1.62 2kmkA8 LYS 47 HG2 -0.07 0.01 0.07 -0.04 1.46 1.42 2kmkA8 LYS 47 HG3 -0.20 0.00 0.08 -0.04 1.46 1.30 2kmkA8 LYS 47 HD2 -0.08 -0.12 0.01 -0.04 1.69 1.46 2kmkA8 LYS 47 HD3 -0.13 0.09 -0.11 -0.04 1.68 1.49 2kmkA8 LYS 47 HE2 -0.07 0.05 0.04 -0.04 2.99 2.96 2kmkA8 LYS 47 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 2kmkA8 HIS 48 H -0.16 0.39 -0.19 -0.55 8.41 7.91 2kmkA8 HIS 48 HA -0.11 0.03 0.49 -0.75 4.63 4.29 2kmkA8 HIS 48 HB2 -0.78 0.02 0.13 -0.04 3.26 2.59 2kmkA8 HIS 48 HB3 -0.42 0.04 0.33 -0.04 3.20 3.11 2kmkA8 HIS 48 HD2 0.40 -0.08 -0.08 -0.04 6.97 7.16 2kmkA8 HIS 48 HE1 0.20 0.03 -0.02 -0.04 7.75 7.92 2kmkA8 THR 49 H 0.21 0.67 0.15 -0.55 8.28 8.75 2kmkA8 THR 49 HA 0.38 -0.08 0.36 -0.75 4.39 4.30 2kmkA8 THR 49 HB 0.40 0.02 0.01 -0.04 4.32 4.71 2kmkA8 THR 49 HG23 0.37 -0.02 0.02 -0.04 1.22 1.56 2kmkA8 PHE 50 H 0.29 0.42 -0.86 -0.55 8.34 7.63 2kmkA8 PHE 50 HA -0.05 -0.03 0.51 -0.75 4.62 4.30 2kmkA8 PHE 50 HB2 -0.04 0.14 0.28 -0.04 3.15 3.49 2kmkA8 PHE 50 HB3 -0.05 0.04 0.18 -0.04 3.06 3.19 2kmkA8 PHE 50 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 2kmkA8 PHE 50 HE2 -0.01 -0.04 -0.02 -0.04 7.38 7.27 2kmkA8 PHE 50 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2kmkA8 ILE 51 H -0.06 0.80 -0.00 -0.55 8.25 8.44 2kmkA8 ILE 51 HA -0.11 0.00 0.58 -0.75 4.18 3.90 2kmkA8 ILE 51 HB -0.21 -0.06 0.16 -0.04 1.89 1.74 2kmkA8 ILE 51 HG12 -0.74 0.30 0.20 -0.04 1.49 1.22 2kmkA8 ILE 51 HG13 -0.79 -0.03 -0.28 -0.04 1.21 0.07 2kmkA8 ILE 51 HG23 -0.10 0.05 0.19 -0.04 0.93 1.03 2kmkA8 ILE 51 HD13 -0.44 -0.04 0.01 -0.04 0.88 0.38 2kmkA8 HIS 52 H -0.18 0.34 -0.38 -0.55 8.41 7.64 2kmkA8 HIS 52 HA -0.24 0.11 0.63 -0.75 4.63 4.39 2kmkA8 HIS 52 HB2 -0.82 0.08 0.13 -0.04 3.26 2.61 2kmkA8 HIS 52 HB3 -0.84 0.02 -0.02 -0.04 3.20 2.32 2kmkA8 HIS 52 HD2 0.06 -0.04 -0.09 -0.04 6.97 6.86 2kmkA8 HIS 52 HE1 0.11 0.06 -0.01 -0.04 7.75 7.86 2kmkA8 THR 53 H -0.16 0.35 -0.03 -0.55 8.28 7.90 2kmkA8 THR 53 HA -0.15 0.08 0.53 -0.75 4.39 4.10 2kmkA8 THR 53 HB -0.22 -0.03 -0.00 -0.04 4.32 4.03 2kmkA8 THR 53 HG23 -0.10 0.01 0.01 -0.04 1.22 1.09 2kmkA8 GLY 54 H -0.13 0.25 -0.31 -0.55 8.43 7.69 2kmkA8 GLY 54 HA2 -0.10 0.01 0.25 -0.51 4.01 3.66 2kmkA8 GLY 54 HA3 -0.10 0.04 0.40 -0.51 4.01 3.84 2kmkA8 GLU 55 H -0.15 0.48 0.09 -0.55 8.60 8.48 2kmkA8 GLU 55 HA -0.18 0.16 0.77 -0.75 4.29 4.29 2kmkA8 GLU 55 HB2 -0.84 -0.05 0.20 -0.04 2.09 1.35 2kmkA8 GLU 55 HB3 -0.52 -0.03 0.01 -0.04 1.99 1.41 2kmkA8 GLU 55 HG2 -0.35 0.04 -0.09 -0.04 2.34 1.90 2kmkA8 GLU 55 HG3 -0.39 0.04 -0.34 -0.04 2.34 1.61 2kmkA8 LYS 56 H -0.08 0.25 -0.06 -0.55 8.42 7.98 2kmkA8 LYS 56 HA 0.04 0.17 0.64 -0.75 4.32 4.40 2kmkA8 LYS 56 HB2 -0.09 0.07 -0.03 -0.04 1.87 1.77 2kmkA8 LYS 56 HB3 -0.09 -0.12 -0.28 -0.04 1.79 1.26 2kmkA8 LYS 56 HG2 -0.04 -0.13 -0.36 -0.04 1.46 0.89 2kmkA8 LYS 56 HG3 -0.06 0.01 -0.66 -0.04 1.46 0.71 2kmkA8 LYS 56 HD2 -0.12 0.06 -0.13 -0.04 1.69 1.46 2kmkA8 LYS 56 HD3 -0.21 0.07 -0.20 -0.04 1.68 1.30 2kmkA8 LYS 56 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.83 2kmkA8 LYS 56 HE3 -0.10 -0.07 -0.04 -0.04 2.99 2.74 2kmkA8 PRO 57 HA -0.09 0.07 0.30 -0.51 4.44 4.21 2kmkA8 PRO 57 HB2 -0.32 -0.01 -0.01 -0.04 2.28 1.90 2kmkA8 PRO 57 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 2kmkA8 PRO 57 HG2 -0.26 0.03 -0.01 -0.04 2.03 1.76 2kmkA8 PRO 57 HG3 0.15 0.02 -0.00 -0.04 2.03 2.16 2kmkA8 PRO 57 HD2 0.12 0.27 0.04 -0.04 3.68 4.07 2kmkA8 PRO 57 HD3 0.05 0.02 -0.41 -0.04 3.65 3.28 2kmkA8 HIS 58 H -0.03 0.33 -0.64 -0.55 8.41 7.52 2kmkA8 HIS 58 HA 0.06 0.17 0.86 -0.75 4.63 4.97 2kmkA8 HIS 58 HB2 0.17 0.06 0.12 -0.04 3.26 3.57 2kmkA8 HIS 58 HB3 0.11 -0.07 -0.04 -0.04 3.20 3.16 2kmkA8 HIS 58 HD2 0.07 0.03 -0.67 -0.04 6.97 6.36 2kmkA8 HIS 58 HE1 0.02 0.01 -0.09 -0.04 7.75 7.64 2kmkA8 LYS 59 H 0.06 0.27 0.03 -0.55 8.42 8.22 2kmkA8 LYS 59 HA 0.02 0.14 0.88 -0.75 4.32 4.62 2kmkA8 LYS 59 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2kmkA8 LYS 59 HB3 0.01 0.09 -0.07 -0.04 1.79 1.77 2kmkA8 LYS 59 HG2 -0.04 0.04 -0.10 -0.04 1.46 1.33 2kmkA8 LYS 59 HG3 -0.02 -0.02 -0.22 -0.04 1.46 1.17 2kmkA8 LYS 59 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2kmkA8 LYS 59 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2kmkA8 LYS 59 HE2 -0.03 0.05 -0.07 -0.04 2.99 2.90 2kmkA8 LYS 59 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2kmkA8 CYS 60 H 0.08 0.75 0.30 -0.55 8.50 9.08 2kmkA8 CYS 60 HA 0.15 0.05 0.57 -0.75 4.58 4.60 2kmkA8 CYS 60 HB2 0.22 0.05 0.05 -0.04 2.97 3.25 2kmkA8 CYS 60 HB3 0.17 0.14 0.19 -0.04 2.97 3.43 2kmkA8 GLN 61 H 0.08 0.19 0.17 -0.55 8.47 8.37 2kmkA8 GLN 61 HA 0.03 0.18 0.48 -0.75 4.36 4.29 2kmkA8 GLN 61 HB2 0.02 -0.01 0.04 -0.04 2.15 2.15 2kmkA8 GLN 61 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 2kmkA8 GLN 61 HG2 0.05 -0.05 0.14 -0.04 2.40 2.50 2kmkA8 GLN 61 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 2kmkA8 GLN 61 HE21 0.05 0.25 0.07 -0.04 6.97 7.30 2kmkA8 GLN 61 HE22 0.03 -0.06 -0.10 -0.04 7.69 7.51 2kmkA8 VAL 62 H 0.06 -0.12 -0.57 -0.55 8.24 7.06 2kmkA8 VAL 62 HA -0.12 0.25 0.77 -0.75 4.13 4.28 2kmkA8 VAL 62 HB -0.53 -0.15 0.11 -0.04 2.12 1.52 2kmkA8 VAL 62 HG13 -0.82 0.02 -0.04 -0.04 0.97 0.09 2kmkA8 VAL 62 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 2kmkA8 CYS 63 H 0.11 -0.10 0.08 -0.55 8.50 8.04 2kmkA8 CYS 63 HA 0.02 0.28 0.85 -0.75 4.58 4.97 2kmkA8 CYS 63 HB2 0.15 0.07 0.07 -0.04 2.97 3.21 2kmkA8 CYS 63 HB3 0.23 0.02 -0.00 -0.04 2.97 3.18 2kmkA8 GLY 64 H 0.11 -0.10 0.08 -0.55 8.43 7.97 2kmkA8 GLY 64 HA2 0.02 0.14 0.31 -0.51 4.01 3.97 2kmkA8 GLY 64 HA3 0.02 0.21 0.82 -0.51 4.01 4.55 2kmkA8 LYS 65 H 0.10 -0.16 0.09 -0.55 8.42 7.90 2kmkA8 LYS 65 HA -0.10 0.24 0.69 -0.75 4.32 4.39 2kmkA8 LYS 65 HB2 0.10 -0.04 0.06 -0.04 1.87 1.95 2kmkA8 LYS 65 HB3 -0.20 -0.02 0.03 -0.04 1.79 1.56 2kmkA8 LYS 65 HG2 -0.30 -0.03 0.16 -0.04 1.46 1.25 2kmkA8 LYS 65 HG3 -0.06 0.07 0.04 -0.04 1.46 1.47 2kmkA8 LYS 65 HD2 0.15 -0.02 0.00 -0.04 1.69 1.78 2kmkA8 LYS 65 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 2kmkA8 LYS 65 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2kmkA8 LYS 65 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2kmkA8 ALA 66 H -0.52 0.20 0.21 -0.55 8.40 7.74 2kmkA8 ALA 66 HA -0.21 0.19 0.98 -0.75 4.34 4.55 2kmkA8 ALA 66 HB3 -0.17 0.06 -0.06 -0.04 1.41 1.21 2kmkA8 PHE 67 H 0.08 0.89 0.29 -0.55 8.34 9.05 2kmkA8 PHE 67 HA 0.00 0.17 0.91 -0.75 4.62 4.95 2kmkA8 PHE 67 HB2 0.03 0.04 0.01 -0.04 3.15 3.19 2kmkA8 PHE 67 HB3 0.00 -0.16 0.06 -0.04 3.06 2.92 2kmkA8 PHE 67 HD2 -0.06 0.05 -0.08 -0.04 7.28 7.14 2kmkA8 PHE 67 HE2 -0.37 -0.02 -0.13 -0.04 7.38 6.83 2kmkA8 PHE 67 HZ -0.75 -0.01 -0.08 -0.04 7.32 6.45 2kmkA8 SER 68 H 0.15 0.17 0.17 -0.55 8.46 8.41 2kmkA8 SER 68 HA 0.19 0.19 0.66 -0.75 4.49 4.78 2kmkA8 SER 68 HB2 0.09 -0.09 0.11 -0.04 3.95 4.02 2kmkA8 SER 68 HB3 0.12 0.04 0.11 -0.04 3.93 4.15 2kmkA8 GLN 69 H 0.18 0.02 -0.06 -0.55 8.47 8.06 2kmkA8 GLN 69 HA 0.02 0.32 1.02 -0.75 4.36 4.97 2kmkA8 GLN 69 HB2 0.00 -0.18 0.05 -0.04 2.15 1.98 2kmkA8 GLN 69 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 2kmkA8 GLN 69 HG2 0.02 0.20 -0.28 -0.04 2.40 2.30 2kmkA8 GLN 69 HG3 0.06 -0.04 -0.11 -0.04 2.39 2.26 2kmkA8 GLN 69 HE21 0.01 0.07 -0.04 -0.04 6.97 6.97 2kmkA8 GLN 69 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2kmkA8 SER 70 H -0.23 0.25 0.14 -0.55 8.46 8.08 2kmkA8 SER 70 HA -0.46 0.14 0.43 -0.75 4.49 3.85 2kmkA8 SER 70 HB2 -0.15 -0.01 0.08 -0.04 3.95 3.83 2kmkA8 SER 70 HB3 -0.18 0.06 0.05 -0.04 3.93 3.81 2kmkA8 SER 71 H -0.11 0.12 -0.09 -0.55 8.46 7.83 2kmkA8 SER 71 HA -0.08 0.09 0.36 -0.75 4.49 4.11 2kmkA8 SER 71 HB2 -0.05 0.05 0.09 -0.04 3.95 4.00 2kmkA8 SER 71 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.84 2kmkA8 ASN 72 H -0.07 0.06 -0.42 -0.55 8.53 7.55 2kmkA8 ASN 72 HA -0.12 0.11 0.50 -0.75 4.76 4.50 2kmkA8 ASN 72 HB2 0.06 -0.02 0.11 -0.04 2.88 2.98 2kmkA8 ASN 72 HB3 -0.00 0.07 0.07 -0.04 2.79 2.88 2kmkA8 ASN 72 HD21 0.12 0.03 0.04 -0.04 7.03 7.18 2kmkA8 ASN 72 HD22 0.05 0.05 0.00 -0.04 7.74 7.80 2kmkA8 LEU 73 H -0.19 0.34 -0.24 -0.55 8.37 7.74 2kmkA8 LEU 73 HA -0.64 0.04 0.48 -0.75 4.35 3.48 2kmkA8 LEU 73 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 2kmkA8 LEU 73 HB3 -0.15 0.01 0.15 -0.04 1.64 1.61 2kmkA8 LEU 73 HG -0.02 -0.05 -0.19 -0.04 1.64 1.34 2kmkA8 LEU 73 HD13 0.11 0.01 -0.18 -0.04 0.93 0.84 2kmkA8 LEU 73 HD23 0.08 0.01 -0.12 -0.04 0.89 0.81 2kmkA8 ILE 74 H -0.14 0.97 0.03 -0.55 8.25 8.56 2kmkA8 ILE 74 HA -0.05 0.03 0.42 -0.75 4.18 3.81 2kmkA8 ILE 74 HB -0.08 0.03 0.13 -0.04 1.89 1.94 2kmkA8 ILE 74 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.39 2kmkA8 ILE 74 HG13 -0.09 0.10 0.01 -0.04 1.21 1.18 2kmkA8 ILE 74 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.76 2kmkA8 ILE 74 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.63 2kmkA8 THR 75 H -0.11 0.58 -0.11 -0.55 8.28 8.09 2kmkA8 THR 75 HA -0.08 0.00 0.36 -0.75 4.39 3.92 2kmkA8 THR 75 HB -0.11 0.06 0.19 -0.04 4.32 4.41 2kmkA8 THR 75 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 2kmkA8 HIS 76 H -0.18 0.56 -0.25 -0.55 8.41 7.99 2kmkA8 HIS 76 HA -0.24 0.02 0.38 -0.75 4.63 4.04 2kmkA8 HIS 76 HB2 -0.75 0.05 0.14 -0.04 3.26 2.67 2kmkA8 HIS 76 HB3 -0.69 0.01 0.26 -0.04 3.20 2.73 2kmkA8 HIS 76 HD2 0.02 -0.01 -0.26 -0.04 6.97 6.68 2kmkA8 HIS 76 HE1 0.25 0.03 -0.01 -0.04 7.75 7.97 2kmkA8 SER 77 H -0.03 0.87 -0.07 -0.55 8.46 8.68 2kmkA8 SER 77 HA 0.13 -0.02 0.48 -0.75 4.49 4.32 2kmkA8 SER 77 HB2 0.13 -0.06 0.11 -0.04 3.95 4.10 2kmkA8 SER 77 HB3 0.02 0.12 0.16 -0.04 3.93 4.19 2kmkA8 ARG 78 H -0.07 0.70 -0.24 -0.55 8.46 8.30 2kmkA8 ARG 78 HA -0.03 -0.07 0.36 -0.75 4.34 3.84 2kmkA8 ARG 78 HB2 -0.08 0.20 0.22 -0.04 1.90 2.21 2kmkA8 ARG 78 HB3 -0.05 -0.14 0.03 -0.04 1.80 1.60 2kmkA8 ARG 78 HG2 -0.04 0.01 0.07 -0.04 1.67 1.67 2kmkA8 ARG 78 HG3 -0.05 -0.09 -0.17 -0.04 1.67 1.32 2kmkA8 ARG 78 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2kmkA8 ARG 78 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 2kmkA8 LYS 79 H -0.19 0.42 -0.59 -0.55 8.42 7.51 2kmkA8 LYS 79 HA -0.11 -0.08 0.44 -0.75 4.32 3.81 2kmkA8 LYS 79 HB2 -0.37 0.20 0.22 -0.04 1.87 1.87 2kmkA8 LYS 79 HB3 -0.32 -0.01 -0.02 -0.04 1.79 1.40 2kmkA8 LYS 79 HG2 -0.12 -0.03 0.03 -0.04 1.46 1.30 2kmkA8 LYS 79 HG3 -0.13 -0.03 -0.00 -0.04 1.46 1.26 2kmkA8 LYS 79 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 2kmkA8 LYS 79 HD3 -0.18 0.01 -0.01 -0.04 1.68 1.45 2kmkA8 LYS 79 HE2 -0.15 -0.00 -0.01 -0.04 2.99 2.78 2kmkA8 LYS 79 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.82 2kmkA8 HIS 80 H -0.34 0.31 -0.04 -0.55 8.41 7.79 2kmkA8 HIS 80 HA -0.05 0.03 0.35 -0.75 4.63 4.20 2kmkA8 HIS 80 HB2 -0.02 0.00 0.22 -0.04 3.26 3.43 2kmkA8 HIS 80 HB3 -0.01 0.01 -0.00 -0.04 3.20 3.16 2kmkA8 HIS 80 HD2 0.10 -0.06 0.02 -0.04 6.97 6.98 2kmkA8 HIS 80 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 2kmkA8 THR 81 H 0.07 0.61 -0.04 -0.55 8.28 8.38 2kmkA8 THR 81 HA 0.03 0.01 0.32 -0.75 4.39 4.00 2kmkA8 THR 81 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 2kmkA8 THR 81 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.09 2kmkA8 GLY 82 H -0.02 0.68 -0.32 -0.55 8.43 8.22 2kmkA8 GLY 82 HA2 -0.02 0.09 0.16 -0.51 4.01 3.73 2kmkA8 GLY 82 HA3 -0.01 0.13 0.72 -0.51 4.01 4.35