============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 3 0.900 -9.013 -5.628 6.895 -99.200 -91.000 PHE 7 1.000 -9.738 -3.279 0.990 -99.200 -91.000 TYR 10 0.840 -7.731 -6.604 -4.512 -99.200 -91.000 HIS 16 0.900 0.961 -13.765 -12.091 -99.200 -91.000 HIS 19 0.900 3.466 -14.083 -8.723 -99.200 -91.000 TRP 29 1.040 1.443 -3.817 9.069 -99.200 -91.000 TRP6 29 1.020 1.970 -1.816 7.870 -99.200 -91.000 PHE 34 1.000 -0.491 2.284 9.371 -99.200 -91.000 TRP 43 1.040 -10.464 3.877 -11.762 -99.200 -91.000 TRP6 43 1.020 -9.523 3.556 -13.944 -99.200 -91.000 PHE 48 1.000 -6.065 0.278 2.913 -99.200 -91.000 PHE 54 1.000 -6.456 8.436 -4.238 -99.200 -91.000 PHE 58 1.000 -2.342 -2.093 -1.221 -99.200 -91.000 HIS 63 0.900 7.009 -9.917 -14.268 -99.200 -91.000 HIS 64 0.900 6.940 -3.930 -11.021 -99.200 -91.000 PHE 77 1.000 8.392 9.514 4.653 -99.200 -91.000 TYR 86 0.840 12.716 -2.909 -1.261 -99.200 -91.000 PHE 93 1.000 6.550 1.797 -1.707 -99.200 -91.000 TRP 97 1.040 4.583 -9.722 -7.778 -99.200 -91.000 TRP6 97 1.020 3.296 -8.900 -5.927 -99.200 -91.000 HIS 102 0.900 12.440 -1.930 4.694 -99.200 -91.000 TYR 103 0.840 4.072 -5.370 6.242 -99.200 -91.000 PHE 112 1.000 5.029 14.097 8.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl4A13 GLY 1 HA2 0.06 -0.10 0.22 -0.51 4.01 3.67 2kl4A13 GLY 1 HA3 0.06 0.10 0.22 -0.51 4.01 3.88 2kl4A13 SER 2 H 0.04 0.12 0.10 -0.55 8.46 8.18 2kl4A13 SER 2 HA 0.06 0.18 0.64 -0.75 4.49 4.61 2kl4A13 SER 2 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 2kl4A13 SER 2 HB3 -0.02 -0.10 0.03 -0.04 3.93 3.80 2kl4A13 HIS 3 H 0.11 0.10 -0.20 -0.55 8.41 7.88 2kl4A13 HIS 3 HA 0.02 0.04 0.32 -0.75 4.63 4.25 2kl4A13 HIS 3 HB2 0.34 -0.01 0.02 -0.04 3.26 3.57 2kl4A13 HIS 3 HB3 0.16 0.15 -0.07 -0.04 3.20 3.39 2kl4A13 HIS 3 HD2 0.53 -0.06 -0.22 -0.04 6.97 7.18 2kl4A13 HIS 3 HE1 0.12 0.02 0.02 -0.04 7.75 7.86 2kl4A13 MET 4 H -0.77 0.80 0.29 -0.55 8.47 8.24 2kl4A13 MET 4 HA -0.10 0.03 0.21 -0.75 4.52 3.90 2kl4A13 MET 4 HB2 -0.14 -0.02 0.10 -0.04 2.15 2.05 2kl4A13 MET 4 HB3 -0.07 -0.01 -0.01 -0.04 2.03 1.90 2kl4A13 MET 4 HG2 -0.73 0.04 0.15 -0.04 2.63 2.05 2kl4A13 MET 4 HG3 -0.12 0.07 0.10 -0.04 2.56 2.57 2kl4A13 MET 4 HE3 0.19 -0.02 -0.01 -0.04 2.10 2.22 2kl4A13 GLU 5 H -0.09 0.16 -0.29 -0.55 8.60 7.84 2kl4A13 GLU 5 HA -0.04 0.05 0.13 -0.75 4.29 3.69 2kl4A13 GLU 5 HB2 -0.06 0.05 -0.10 -0.04 2.09 1.94 2kl4A13 GLU 5 HB3 -0.04 0.05 0.03 -0.04 1.99 1.98 2kl4A13 GLU 5 HG2 -0.05 -0.09 -0.11 -0.04 2.34 2.05 2kl4A13 GLU 5 HG3 -0.03 0.05 -0.03 -0.04 2.34 2.29 2kl4A13 VAL 6 H -0.20 0.45 -0.36 -0.55 8.24 7.59 2kl4A13 VAL 6 HA -0.17 0.08 0.49 -0.75 4.13 3.77 2kl4A13 VAL 6 HB -0.92 0.15 0.09 -0.04 2.12 1.40 2kl4A13 VAL 6 HG13 -0.57 0.00 -0.17 -0.04 0.97 0.19 2kl4A13 VAL 6 HG23 -0.21 0.01 -0.00 -0.04 0.95 0.70 2kl4A13 PHE 7 H -0.10 0.40 -0.07 -0.55 8.34 8.02 2kl4A13 PHE 7 HA 0.22 0.08 0.48 -0.75 4.62 4.65 2kl4A13 PHE 7 HB2 0.10 0.10 0.01 -0.04 3.15 3.32 2kl4A13 PHE 7 HB3 0.34 -0.04 0.06 -0.04 3.06 3.39 2kl4A13 PHE 7 HD2 0.03 -0.00 -0.16 -0.04 7.28 7.11 2kl4A13 PHE 7 HE2 -0.06 0.08 -0.09 -0.04 7.38 7.27 2kl4A13 PHE 7 HZ -0.60 0.10 0.06 -0.04 7.32 6.84 2kl4A13 ALA 8 H 0.07 0.34 -0.30 -0.55 8.40 7.96 2kl4A13 ALA 8 HA 0.03 0.02 0.07 -0.75 4.34 3.71 2kl4A13 ALA 8 HB3 0.00 0.03 -0.10 -0.04 1.41 1.31 2kl4A13 GLU 9 H 0.08 0.10 -0.64 -0.55 8.60 7.59 2kl4A13 GLU 9 HA 0.00 0.14 0.69 -0.75 4.29 4.37 2kl4A13 GLU 9 HB2 0.06 0.05 -0.01 -0.04 2.09 2.14 2kl4A13 GLU 9 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2kl4A13 GLU 9 HG2 0.01 0.02 -0.23 -0.04 2.34 2.10 2kl4A13 GLU 9 HG3 0.02 0.05 -0.13 -0.04 2.34 2.24 2kl4A13 TYR 10 H 0.19 0.20 -0.04 -0.55 8.29 8.09 2kl4A13 TYR 10 HA 0.04 0.12 0.42 -0.75 4.56 4.38 2kl4A13 TYR 10 HB2 0.06 0.14 0.09 -0.04 3.06 3.31 2kl4A13 TYR 10 HB3 0.07 -0.03 0.11 -0.04 2.98 3.10 2kl4A13 TYR 10 HD2 0.12 -0.02 0.01 -0.04 7.15 7.22 2kl4A13 TYR 10 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.74 2kl4A13 LEU 11 H -0.47 0.30 -0.12 -0.55 8.37 7.53 2kl4A13 LEU 11 HA -0.48 0.02 0.40 -0.75 4.35 3.54 2kl4A13 LEU 11 HB2 -0.19 0.07 -0.09 -0.04 1.64 1.38 2kl4A13 LEU 11 HB3 -0.16 0.03 -0.12 -0.04 1.64 1.35 2kl4A13 LEU 11 HG -0.13 -0.01 -0.06 -0.04 1.64 1.39 2kl4A13 LEU 11 HD13 -0.30 -0.01 -0.05 -0.04 0.93 0.53 2kl4A13 LEU 11 HD23 -0.33 -0.00 -0.09 -0.04 0.89 0.43 2kl4A13 LYS 12 H -0.07 0.18 -0.36 -0.55 8.42 7.61 2kl4A13 LYS 12 HA -0.04 0.05 0.41 -0.75 4.32 3.98 2kl4A13 LYS 12 HB2 -0.01 0.17 0.07 -0.04 1.87 2.06 2kl4A13 LYS 12 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2kl4A13 LYS 12 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 2kl4A13 LYS 12 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 2kl4A13 LYS 12 HD2 -0.03 -0.04 0.06 -0.04 1.69 1.64 2kl4A13 LYS 12 HD3 -0.04 -0.04 0.13 -0.04 1.68 1.68 2kl4A13 LYS 12 HE2 -0.01 -0.03 0.13 -0.04 2.99 3.04 2kl4A13 LYS 12 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 2kl4A13 GLY 13 H -0.00 0.25 -0.52 -0.55 8.43 7.62 2kl4A13 GLY 13 HA2 0.02 0.02 0.50 -0.51 4.01 4.04 2kl4A13 GLY 13 HA3 0.06 0.00 0.30 -0.51 4.01 3.86 2kl4A13 ILE 14 H -0.02 0.43 -0.34 -0.55 8.25 7.78 2kl4A13 ILE 14 HA 0.05 0.02 0.79 -0.75 4.18 4.28 2kl4A13 ILE 14 HB -0.03 0.15 0.19 -0.04 1.89 2.15 2kl4A13 ILE 14 HG12 0.17 -0.01 0.03 -0.04 1.49 1.64 2kl4A13 ILE 14 HG13 -0.01 0.15 0.05 -0.04 1.21 1.37 2kl4A13 ILE 14 HG23 0.04 -0.05 -0.01 -0.04 0.93 0.87 2kl4A13 ILE 14 HD13 0.05 -0.03 0.03 -0.04 0.88 0.88 2kl4A13 ASP 15 H -0.02 0.22 0.12 -0.55 8.40 8.17 2kl4A13 ASP 15 HA -0.03 0.18 0.40 -0.75 4.63 4.43 2kl4A13 ASP 15 HB2 -0.05 0.09 0.09 -0.04 2.71 2.79 2kl4A13 ASP 15 HB3 -0.16 -0.03 0.02 -0.04 2.70 2.49 2kl4A13 HIS 16 H 0.04 0.04 -0.48 -0.55 8.41 7.47 2kl4A13 HIS 16 HA 0.02 0.19 0.73 -0.75 4.63 4.81 2kl4A13 HIS 16 HB2 -0.04 0.00 0.08 -0.04 3.26 3.26 2kl4A13 HIS 16 HB3 0.06 -0.11 0.07 -0.04 3.20 3.18 2kl4A13 HIS 16 HD2 -0.11 0.03 -0.00 -0.04 6.97 6.84 2kl4A13 HIS 16 HE1 -0.05 -0.00 0.00 -0.04 7.75 7.65 2kl4A13 PRO 17 HA -0.08 0.11 0.38 -0.51 4.44 4.33 2kl4A13 PRO 17 HB2 -0.07 0.02 0.02 -0.04 2.28 2.20 2kl4A13 PRO 17 HB3 -0.05 0.10 0.08 -0.04 2.02 2.11 2kl4A13 PRO 17 HG2 -0.05 -0.05 0.12 -0.04 2.03 2.01 2kl4A13 PRO 17 HG3 -0.02 0.09 0.08 -0.04 2.03 2.15 2kl4A13 PRO 17 HD2 0.09 0.10 0.28 -0.04 3.68 4.11 2kl4A13 PRO 17 HD3 0.01 0.34 -0.02 -0.04 3.65 3.93 2kl4A13 ASP 18 H -0.21 0.20 -0.14 -0.55 8.40 7.69 2kl4A13 ASP 18 HA -0.33 0.10 0.27 -0.75 4.63 3.92 2kl4A13 ASP 18 HB2 -0.43 -0.00 0.05 -0.04 2.71 2.29 2kl4A13 ASP 18 HB3 -0.50 0.06 0.13 -0.04 2.70 2.35 2kl4A13 HIS 19 H -0.48 0.12 -0.93 -0.55 8.41 6.57 2kl4A13 HIS 19 HA -0.80 0.22 0.74 -0.75 4.63 4.04 2kl4A13 HIS 19 HB2 -0.98 0.03 -0.02 -0.04 3.26 2.25 2kl4A13 HIS 19 HB3 -3.00 0.01 -0.01 -0.04 3.20 0.15 2kl4A13 HIS 19 HD2 -0.48 0.05 -0.04 -0.04 6.97 6.46 2kl4A13 HIS 19 HE1 -0.30 -0.01 -0.07 -0.04 7.75 7.32 2kl4A13 ARG 20 H -0.28 0.50 0.14 -0.55 8.46 8.27 2kl4A13 ARG 20 HA -0.15 0.02 0.35 -0.75 4.34 3.81 2kl4A13 ARG 20 HB2 -0.08 -0.05 0.02 -0.04 1.90 1.75 2kl4A13 ARG 20 HB3 -0.08 0.07 0.12 -0.04 1.80 1.87 2kl4A13 ARG 20 HG2 -0.09 0.12 -0.01 -0.04 1.67 1.65 2kl4A13 ARG 20 HG3 -0.13 -0.11 0.22 -0.04 1.67 1.61 2kl4A13 ARG 20 HD2 -0.07 -0.06 -0.05 -0.04 3.22 3.00 2kl4A13 ARG 20 HD3 -0.08 -0.04 -0.09 -0.04 3.22 2.97 2kl4A13 ASP 21 H -0.14 0.32 -0.08 -0.55 8.40 7.95 2kl4A13 ASP 21 HA -0.03 0.03 0.26 -0.75 4.63 4.14 2kl4A13 ASP 21 HB2 -0.08 0.11 0.10 -0.04 2.71 2.80 2kl4A13 ASP 21 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 2kl4A13 ARG 22 H -0.05 0.28 -0.36 -0.55 8.46 7.78 2kl4A13 ARG 22 HA 0.09 0.00 0.35 -0.75 4.34 4.02 2kl4A13 ARG 22 HB2 0.27 0.19 0.06 -0.04 1.90 2.38 2kl4A13 ARG 22 HB3 0.26 -0.04 -0.03 -0.04 1.80 1.95 2kl4A13 ARG 22 HG2 0.12 0.02 -0.00 -0.04 1.67 1.77 2kl4A13 ARG 22 HG3 0.02 -0.14 -0.01 -0.04 1.67 1.50 2kl4A13 ARG 22 HD2 0.03 0.09 0.09 -0.04 3.22 3.39 2kl4A13 ARG 22 HD3 0.30 0.19 0.04 -0.04 3.22 3.72 2kl4A13 THR 23 H 0.11 0.55 -0.15 -0.55 8.28 8.23 2kl4A13 THR 23 HA 0.15 -0.01 0.38 -0.75 4.39 4.15 2kl4A13 THR 23 HB 0.17 0.12 0.10 -0.04 4.32 4.66 2kl4A13 THR 23 HG23 0.43 -0.02 -0.05 -0.04 1.22 1.54 2kl4A13 GLU 24 H 0.09 0.41 -0.26 -0.55 8.60 8.29 2kl4A13 GLU 24 HA 0.15 0.01 0.40 -0.75 4.29 4.09 2kl4A13 GLU 24 HB2 0.06 0.20 0.10 -0.04 2.09 2.42 2kl4A13 GLU 24 HB3 0.08 -0.05 0.03 -0.04 1.99 2.01 2kl4A13 GLU 24 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.21 2kl4A13 GLU 24 HG3 0.01 0.11 -0.09 -0.04 2.34 2.33 2kl4A13 GLU 25 H 0.12 0.40 -0.20 -0.55 8.60 8.37 2kl4A13 GLU 25 HA 0.17 0.03 0.34 -0.75 4.29 4.08 2kl4A13 GLU 25 HB2 0.19 0.13 0.12 -0.04 2.09 2.49 2kl4A13 GLU 25 HB3 0.20 -0.04 0.03 -0.04 1.99 2.14 2kl4A13 GLU 25 HG2 0.09 -0.04 0.00 -0.04 2.34 2.36 2kl4A13 GLU 25 HG3 0.09 0.18 0.10 -0.04 2.34 2.67 2kl4A13 ILE 26 H 0.14 0.40 -0.22 -0.55 8.25 8.02 2kl4A13 ILE 26 HA -0.07 -0.02 0.33 -0.75 4.18 3.67 2kl4A13 ILE 26 HB -0.05 0.21 0.10 -0.04 1.89 2.11 2kl4A13 ILE 26 HG12 -0.17 -0.08 -0.05 -0.04 1.49 1.15 2kl4A13 ILE 26 HG13 0.07 -0.04 -0.02 -0.04 1.21 1.18 2kl4A13 ILE 26 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.55 2kl4A13 ILE 26 HD13 -0.09 0.03 -0.09 -0.04 0.88 0.68 2kl4A13 LEU 27 H 0.27 0.38 -0.30 -0.55 8.37 8.17 2kl4A13 LEU 27 HA 0.50 0.02 0.35 -0.75 4.35 4.46 2kl4A13 LEU 27 HB2 0.24 0.13 0.17 -0.04 1.64 2.15 2kl4A13 LEU 27 HB3 0.23 -0.05 -0.03 -0.04 1.64 1.75 2kl4A13 LEU 27 HG 0.42 0.10 0.01 -0.04 1.64 2.14 2kl4A13 LEU 27 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.93 2kl4A13 LEU 27 HD23 -0.92 -0.01 -0.07 -0.04 0.89 -0.16 2kl4A13 SER 28 H 0.28 0.57 -0.05 -0.55 8.46 8.72 2kl4A13 SER 28 HA 0.13 0.01 0.32 -0.75 4.49 4.20 2kl4A13 SER 28 HB2 0.22 0.11 0.11 -0.04 3.95 4.35 2kl4A13 SER 28 HB3 0.20 -0.01 -0.01 -0.04 3.93 4.06 2kl4A13 TRP 29 H 0.30 0.52 -0.29 -0.55 7.97 7.95 2kl4A13 TRP 29 HA -0.07 0.05 0.55 -0.75 4.62 4.39 2kl4A13 TRP 29 HB2 0.01 0.02 0.05 -0.04 3.23 3.27 2kl4A13 TRP 29 HB3 -0.25 0.06 0.13 -0.04 3.23 3.13 2kl4A13 TRP 29 HD1 0.08 0.02 -0.00 -0.04 7.22 7.28 2kl4A13 TRP 29 HE1 0.10 -0.01 -0.04 -0.04 10.20 10.21 2kl4A13 TRP 29 HE3 -0.25 0.15 -0.09 -0.04 7.59 7.37 2kl4A13 TRP 29 HZ2 0.14 -0.00 -0.06 -0.04 7.44 7.48 2kl4A13 TRP 29 HZ3 0.01 0.00 -0.10 -0.04 7.13 7.00 2kl4A13 TRP 29 HH2 0.18 -0.07 0.01 -0.04 7.19 7.27 2kl4A13 VAL 30 H 0.22 0.70 -0.05 -0.55 8.24 8.56 2kl4A13 VAL 30 HA -0.39 -0.05 0.39 -0.75 4.13 3.32 2kl4A13 VAL 30 HB -0.01 0.14 0.13 -0.04 2.12 2.34 2kl4A13 VAL 30 HG13 -0.95 -0.01 -0.21 -0.04 0.97 -0.23 2kl4A13 VAL 30 HG23 0.26 -0.00 -0.05 -0.04 0.95 1.12 2kl4A13 ALA 31 H -0.18 0.54 -0.14 -0.55 8.40 8.07 2kl4A13 ALA 31 HA -0.16 0.08 0.06 -0.75 4.34 3.57 2kl4A13 ALA 31 HB3 -0.53 0.00 -0.02 -0.04 1.41 0.82 2kl4A13 ALA 32 H -0.31 0.18 -0.71 -0.55 8.40 7.02 2kl4A13 ALA 32 HA -0.17 0.09 0.62 -0.75 4.34 4.13 2kl4A13 ALA 32 HB3 -0.18 -0.00 0.08 -0.04 1.41 1.27 2kl4A13 THR 33 H -0.80 0.55 0.04 -0.55 8.28 7.52 2kl4A13 THR 33 HA -0.63 0.01 0.39 -0.75 4.39 3.41 2kl4A13 THR 33 HB -2.96 -0.01 0.09 -0.04 4.32 1.40 2kl4A13 THR 33 HG23 -0.91 -0.04 -0.00 -0.04 1.22 0.23 2kl4A13 PHE 34 H -0.74 0.69 -0.10 -0.55 8.34 7.64 2kl4A13 PHE 34 HA -0.19 0.16 0.83 -0.75 4.62 4.67 2kl4A13 PHE 34 HB2 -0.29 -0.02 0.10 -0.04 3.15 2.90 2kl4A13 PHE 34 HB3 -0.19 -0.04 0.01 -0.04 3.06 2.80 2kl4A13 PHE 34 HD2 -0.34 0.06 -0.07 -0.04 7.28 6.89 2kl4A13 PHE 34 HE2 -0.61 -0.03 -0.07 -0.04 7.38 6.63 2kl4A13 PHE 34 HZ -0.58 -0.07 -0.06 -0.04 7.32 6.56 2kl4A13 PRO 35 HA -0.06 0.20 0.25 -0.51 4.44 4.32 2kl4A13 PRO 35 HB2 -0.03 -0.04 0.07 -0.04 2.28 2.23 2kl4A13 PRO 35 HB3 -0.08 0.24 0.11 -0.04 2.02 2.24 2kl4A13 PRO 35 HG2 -0.05 -0.06 -0.05 -0.04 2.03 1.83 2kl4A13 PRO 35 HG3 -0.08 0.05 0.01 -0.04 2.03 1.98 2kl4A13 PRO 35 HD2 -0.09 0.05 0.06 -0.04 3.68 3.65 2kl4A13 PRO 35 HD3 -0.20 0.35 -0.51 -0.04 3.65 3.25 2kl4A13 ASN 36 H -0.01 0.06 -0.49 -0.55 8.53 7.54 2kl4A13 ASN 36 HA 0.00 0.11 0.58 -0.75 4.76 4.71 2kl4A13 ASN 36 HB2 -0.00 0.00 0.04 -0.04 2.88 2.87 2kl4A13 ASN 36 HB3 -0.00 -0.02 -0.09 -0.04 2.79 2.64 2kl4A13 ASN 36 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.94 2kl4A13 ASN 36 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2kl4A13 LEU 37 H -0.01 0.40 -0.28 -0.55 8.37 7.94 2kl4A13 LEU 37 HA 0.03 -0.02 0.45 -0.75 4.35 4.06 2kl4A13 LEU 37 HB2 -0.09 0.19 -0.04 -0.04 1.64 1.66 2kl4A13 LEU 37 HB3 0.02 -0.05 -0.26 -0.04 1.64 1.31 2kl4A13 LEU 37 HG -0.07 -0.02 -0.08 -0.04 1.64 1.43 2kl4A13 LEU 37 HD13 -0.39 0.01 -0.14 -0.04 0.93 0.37 2kl4A13 LEU 37 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 2kl4A13 GLU 38 H 0.10 0.52 0.26 -0.55 8.60 8.94 2kl4A13 GLU 38 HA 0.10 0.21 0.80 -0.75 4.29 4.65 2kl4A13 GLU 38 HB2 0.07 -0.10 0.14 -0.04 2.09 2.15 2kl4A13 GLU 38 HB3 0.05 0.05 0.12 -0.04 1.99 2.17 2kl4A13 GLU 38 HG2 0.04 0.01 0.06 -0.04 2.34 2.40 2kl4A13 GLU 38 HG3 0.05 0.08 -0.04 -0.04 2.34 2.39 2kl4A13 PRO 39 HA 0.32 0.12 0.49 -0.51 4.44 4.86 2kl4A13 PRO 39 HB2 -0.57 -0.02 0.02 -0.04 2.28 1.67 2kl4A13 PRO 39 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 2kl4A13 PRO 39 HG2 -0.07 0.03 0.12 -0.04 2.03 2.07 2kl4A13 PRO 39 HG3 0.00 -0.09 0.13 -0.04 2.03 2.04 2kl4A13 PRO 39 HD2 0.06 0.10 0.27 -0.04 3.68 4.07 2kl4A13 PRO 39 HD3 0.14 0.21 0.23 -0.04 3.65 4.19 2kl4A13 GLN 40 H 0.01 0.47 0.18 -0.55 8.47 8.59 2kl4A13 GLN 40 HA -0.09 0.05 0.49 -0.75 4.36 4.06 2kl4A13 GLN 40 HB2 0.02 0.08 -0.35 -0.04 2.15 1.86 2kl4A13 GLN 40 HB3 0.01 -0.05 -0.21 -0.04 2.02 1.73 2kl4A13 GLN 40 HG2 0.02 0.03 -0.36 -0.04 2.40 2.05 2kl4A13 GLN 40 HG3 0.00 0.01 0.01 -0.04 2.39 2.38 2kl4A13 GLN 40 HE21 0.05 -0.01 -0.13 -0.04 6.97 6.84 2kl4A13 GLN 40 HE22 0.08 0.03 -0.10 -0.04 7.69 7.66 2kl4A13 MET 41 H -0.12 0.16 0.08 -0.55 8.47 8.04 2kl4A13 MET 41 HA 0.00 0.20 0.90 -0.75 4.52 4.87 2kl4A13 MET 41 HB2 -0.04 0.00 0.13 -0.04 2.15 2.20 2kl4A13 MET 41 HB3 0.01 -0.05 -0.06 -0.04 2.03 1.89 2kl4A13 MET 41 HG2 -0.01 -0.10 -0.20 -0.04 2.63 2.28 2kl4A13 MET 41 HG3 0.08 0.10 0.03 -0.04 2.56 2.73 2kl4A13 MET 41 HE3 -0.05 0.04 -0.24 -0.04 2.10 1.81 2kl4A13 LYS 42 H 0.01 0.75 0.28 -0.55 8.42 8.91 2kl4A13 LYS 42 HA 0.10 0.07 0.61 -0.75 4.32 4.34 2kl4A13 LYS 42 HB2 0.10 0.05 -0.20 -0.04 1.87 1.77 2kl4A13 LYS 42 HB3 0.14 0.04 -0.01 -0.04 1.79 1.93 2kl4A13 LYS 42 HG2 0.25 0.02 -0.04 -0.04 1.46 1.65 2kl4A13 LYS 42 HG3 0.32 -0.08 0.05 -0.04 1.46 1.71 2kl4A13 LYS 42 HD2 0.09 0.07 0.08 -0.04 1.69 1.90 2kl4A13 LYS 42 HD3 0.13 0.03 -0.04 -0.04 1.68 1.76 2kl4A13 LYS 42 HE2 0.16 0.00 -0.00 -0.04 2.99 3.11 2kl4A13 LYS 42 HE3 0.12 -0.05 0.04 -0.04 2.99 3.05 2kl4A13 TRP 43 H 0.15 0.20 0.09 -0.55 7.97 7.86 2kl4A13 TRP 43 HA -0.01 0.05 0.33 -0.75 4.62 4.24 2kl4A13 TRP 43 HB2 -0.00 0.10 -0.38 -0.04 3.23 2.90 2kl4A13 TRP 43 HB3 -0.01 0.04 0.11 -0.04 3.23 3.33 2kl4A13 TRP 43 HD1 0.01 -0.03 -0.05 -0.04 7.22 7.11 2kl4A13 TRP 43 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 2kl4A13 TRP 43 HE3 0.00 0.02 0.05 -0.04 7.59 7.61 2kl4A13 TRP 43 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.39 2kl4A13 TRP 43 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.10 2kl4A13 TRP 43 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 2kl4A13 ASN 44 H 0.09 0.02 -0.81 -0.55 8.53 7.28 2kl4A13 ASN 44 HA 0.03 -0.04 0.18 -0.75 4.76 4.17 2kl4A13 ASN 44 HB2 0.05 -0.03 0.06 -0.04 2.88 2.91 2kl4A13 ASN 44 HB3 0.08 0.11 0.28 -0.04 2.79 3.22 2kl4A13 ASN 44 HD21 0.10 0.04 0.08 -0.04 7.03 7.21 2kl4A13 ASN 44 HD22 0.13 -0.02 0.07 -0.04 7.74 7.89 2kl4A13 THR 45 H 0.05 0.62 0.14 -0.55 8.28 8.54 2kl4A13 THR 45 HA -0.29 0.14 0.92 -0.75 4.39 4.41 2kl4A13 THR 45 HB -0.13 0.25 0.21 -0.04 4.32 4.61 2kl4A13 THR 45 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2kl4A13 PRO 46 HA -0.27 0.05 0.71 -0.51 4.44 4.42 2kl4A13 PRO 46 HB2 -1.23 0.02 -0.05 -0.04 2.28 0.99 2kl4A13 PRO 46 HB3 -0.71 -0.04 0.08 -0.04 2.02 1.30 2kl4A13 PRO 46 HG2 -0.87 0.07 0.05 -0.04 2.03 1.23 2kl4A13 PRO 46 HG3 -0.39 -0.03 0.01 -0.04 2.03 1.58 2kl4A13 PRO 46 HD2 -0.38 0.16 0.36 -0.04 3.68 3.78 2kl4A13 PRO 46 HD3 -1.23 0.10 0.15 -0.04 3.65 2.63 2kl4A13 MET 47 H -0.22 0.55 0.44 -0.55 8.47 8.69 2kl4A13 MET 47 HA -0.42 0.01 0.37 -0.75 4.52 3.72 2kl4A13 MET 47 HB2 -0.32 0.16 0.35 -0.04 2.15 2.30 2kl4A13 MET 47 HB3 -0.28 -0.01 0.20 -0.04 2.03 1.90 2kl4A13 MET 47 HG2 -0.07 -0.05 -0.07 -0.04 2.63 2.40 2kl4A13 MET 47 HG3 -0.07 0.07 -0.08 -0.04 2.56 2.44 2kl4A13 MET 47 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 2kl4A13 PHE 48 H 0.02 0.64 0.31 -0.55 8.34 8.76 2kl4A13 PHE 48 HA 0.06 0.16 0.65 -0.75 4.62 4.74 2kl4A13 PHE 48 HB2 -0.01 -0.07 -0.19 -0.04 3.15 2.84 2kl4A13 PHE 48 HB3 0.06 0.09 -0.12 -0.04 3.06 3.05 2kl4A13 PHE 48 HD2 0.06 0.04 -0.31 -0.04 7.28 7.03 2kl4A13 PHE 48 HE2 0.13 -0.01 -0.18 -0.04 7.38 7.28 2kl4A13 PHE 48 HZ 0.10 -0.03 -0.12 -0.04 7.32 7.23 2kl4A13 SER 49 H 0.17 0.66 0.19 -0.55 8.46 8.93 2kl4A13 SER 49 HA 0.07 0.22 0.79 -0.75 4.49 4.81 2kl4A13 SER 49 HB2 0.07 -0.18 0.06 -0.04 3.95 3.85 2kl4A13 SER 49 HB3 0.08 0.18 -0.10 -0.04 3.93 4.05 2kl4A13 ASN 50 H 0.04 0.12 -0.04 -0.55 8.53 8.10 2kl4A13 ASN 50 HA 0.02 0.24 0.64 -0.75 4.76 4.90 2kl4A13 ASN 50 HB2 -0.02 -0.00 0.01 -0.04 2.88 2.82 2kl4A13 ASN 50 HB3 0.00 -0.03 0.13 -0.04 2.79 2.85 2kl4A13 ASN 50 HD21 -0.00 0.01 -0.18 -0.04 7.03 6.81 2kl4A13 ASN 50 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.56 2kl4A13 GLN 51 H 0.03 0.50 0.31 -0.55 8.47 8.75 2kl4A13 GLN 51 HA 0.02 0.05 0.35 -0.75 4.36 4.03 2kl4A13 GLN 51 HB2 0.01 0.07 -0.02 -0.04 2.15 2.17 2kl4A13 GLN 51 HB3 0.01 -0.01 0.15 -0.04 2.02 2.14 2kl4A13 GLN 51 HG2 0.01 0.12 0.12 -0.04 2.40 2.62 2kl4A13 GLN 51 HG3 0.01 -0.05 -0.12 -0.04 2.39 2.18 2kl4A13 GLN 51 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 2kl4A13 GLN 51 HE22 0.00 -0.03 0.02 -0.04 7.69 7.65 2kl4A13 GLY 52 H 0.04 0.12 -0.27 -0.55 8.43 7.77 2kl4A13 GLY 52 HA2 0.05 0.00 0.24 -0.51 4.01 3.79 2kl4A13 GLY 52 HA3 0.04 0.09 0.48 -0.51 4.01 4.11 2kl4A13 THR 53 H 0.05 -0.07 -0.35 -0.55 8.28 7.36 2kl4A13 THR 53 HA 0.08 0.24 0.75 -0.75 4.39 4.71 2kl4A13 THR 53 HB 0.04 -0.17 0.18 -0.04 4.32 4.33 2kl4A13 THR 53 HG23 0.06 -0.04 0.13 -0.04 1.22 1.33 2kl4A13 PHE 54 H 0.17 0.15 0.17 -0.55 8.34 8.29 2kl4A13 PHE 54 HA 0.03 0.28 0.81 -0.75 4.62 4.99 2kl4A13 PHE 54 HB2 0.01 0.02 -0.10 -0.04 3.15 3.04 2kl4A13 PHE 54 HB3 0.01 -0.01 0.06 -0.04 3.06 3.07 2kl4A13 PHE 54 HD2 0.00 0.02 0.01 -0.04 7.28 7.28 2kl4A13 PHE 54 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 2kl4A13 PHE 54 HZ -0.08 -0.02 -0.04 -0.04 7.32 7.14 2kl4A13 ILE 55 H 0.04 -0.00 0.08 -0.55 8.25 7.82 2kl4A13 ILE 55 HA 0.03 0.07 0.12 -0.75 4.18 3.65 2kl4A13 ILE 55 HB -0.02 -0.03 0.04 -0.04 1.89 1.84 2kl4A13 ILE 55 HG12 0.03 0.02 0.02 -0.04 1.49 1.52 2kl4A13 ILE 55 HG13 0.04 -0.20 0.14 -0.04 1.21 1.15 2kl4A13 ILE 55 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2kl4A13 ILE 55 HD13 -0.01 0.07 0.01 -0.04 0.88 0.91 2kl4A13 ILE 56 H -0.17 0.29 -0.52 -0.55 8.25 7.31 2kl4A13 ILE 56 HA -0.05 0.16 0.52 -0.75 4.18 4.05 2kl4A13 ILE 56 HB -0.06 0.10 0.19 -0.04 1.89 2.08 2kl4A13 ILE 56 HG12 0.33 -0.07 -0.25 -0.04 1.49 1.46 2kl4A13 ILE 56 HG13 0.13 0.15 0.11 -0.04 1.21 1.56 2kl4A13 ILE 56 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.64 2kl4A13 ILE 56 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.74 2kl4A13 GLY 57 H -0.05 0.45 0.33 -0.55 8.43 8.62 2kl4A13 GLY 57 HA2 -0.23 0.06 0.64 -0.51 4.01 3.98 2kl4A13 GLY 57 HA3 -0.26 0.04 0.44 -0.51 4.01 3.72 2kl4A13 PHE 58 H -0.31 0.71 0.36 -0.55 8.34 8.55 2kl4A13 PHE 58 HA -0.11 0.11 0.31 -0.75 4.62 4.18 2kl4A13 PHE 58 HB2 -0.08 -0.01 0.21 -0.04 3.15 3.23 2kl4A13 PHE 58 HB3 -0.10 0.01 0.36 -0.04 3.06 3.29 2kl4A13 PHE 58 HD2 0.04 0.01 -0.28 -0.04 7.28 7.01 2kl4A13 PHE 58 HE2 0.21 -0.01 -0.15 -0.04 7.38 7.39 2kl4A13 PHE 58 HZ 0.09 -0.04 -0.17 -0.04 7.32 7.16 2kl4A13 SER 59 H 0.16 0.49 0.32 -0.55 8.46 8.88 2kl4A13 SER 59 HA 0.13 0.04 0.30 -0.75 4.49 4.21 2kl4A13 SER 59 HB2 0.05 0.09 0.07 -0.04 3.95 4.12 2kl4A13 SER 59 HB3 -0.02 0.09 0.32 -0.04 3.93 4.27 2kl4A13 THR 60 H 0.22 0.16 0.16 -0.55 8.28 8.28 2kl4A13 THR 60 HA 0.30 -0.01 0.74 -0.75 4.39 4.67 2kl4A13 THR 60 HB 0.51 0.17 0.10 -0.04 4.32 5.06 2kl4A13 THR 60 HG23 0.43 -0.01 0.05 -0.04 1.22 1.64 2kl4A13 SER 61 H -0.03 0.44 0.40 -0.55 8.46 8.73 2kl4A13 SER 61 HA -0.05 0.15 0.73 -0.75 4.49 4.58 2kl4A13 SER 61 HB2 -0.78 -0.22 -0.09 -0.04 3.95 2.82 2kl4A13 SER 61 HB3 -0.25 0.00 0.06 -0.04 3.93 3.69 2kl4A13 LYS 62 H -0.15 0.15 0.09 -0.55 8.42 7.96 2kl4A13 LYS 62 HA -0.00 0.13 0.28 -0.75 4.32 3.97 2kl4A13 LYS 62 HB2 -0.00 0.00 0.12 -0.04 1.87 1.95 2kl4A13 LYS 62 HB3 0.07 -0.00 0.04 -0.04 1.79 1.86 2kl4A13 LYS 62 HG2 -0.03 0.01 0.04 -0.04 1.46 1.45 2kl4A13 LYS 62 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 2kl4A13 LYS 62 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 2kl4A13 LYS 62 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 2kl4A13 LYS 62 HE2 0.17 -0.02 -0.01 -0.04 2.99 3.08 2kl4A13 LYS 62 HE3 0.20 0.01 -0.02 -0.04 2.99 3.14 2kl4A13 HIS 63 H -0.56 -0.02 -0.22 -0.55 8.41 7.07 2kl4A13 HIS 63 HA 0.12 0.19 0.75 -0.75 4.63 4.94 2kl4A13 HIS 63 HB2 0.01 -0.04 -0.06 -0.04 3.26 3.13 2kl4A13 HIS 63 HB3 0.11 -0.01 0.11 -0.04 3.20 3.37 2kl4A13 HIS 63 HD2 0.02 -0.08 -0.20 -0.04 6.97 6.66 2kl4A13 HIS 63 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 2kl4A13 HIS 64 H -0.65 0.33 -0.05 -0.55 8.41 7.50 2kl4A13 HIS 64 HA -1.11 0.11 0.65 -0.75 4.63 3.53 2kl4A13 HIS 64 HB2 -0.35 0.04 -0.05 -0.04 3.26 2.86 2kl4A13 HIS 64 HB3 -0.27 0.05 -0.18 -0.04 3.20 2.75 2kl4A13 HIS 64 HD2 -0.01 0.12 -0.35 -0.04 6.97 6.69 2kl4A13 HIS 64 HE1 -0.02 0.03 -0.07 -0.04 7.75 7.65 2kl4A13 LEU 65 H -0.59 0.49 0.25 -0.55 8.37 7.97 2kl4A13 LEU 65 HA -0.29 0.03 0.96 -0.75 4.35 4.30 2kl4A13 LEU 65 HB2 -0.97 0.04 -0.05 -0.04 1.64 0.62 2kl4A13 LEU 65 HB3 -0.37 -0.04 0.02 -0.04 1.64 1.21 2kl4A13 LEU 65 HG 0.19 -0.02 -0.01 -0.04 1.64 1.77 2kl4A13 LEU 65 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2kl4A13 LEU 65 HD23 -0.13 0.02 -0.15 -0.04 0.89 0.59 2kl4A13 SER 66 H -0.10 0.54 0.28 -0.55 8.46 8.63 2kl4A13 SER 66 HA -0.23 0.33 0.95 -0.75 4.49 4.78 2kl4A13 SER 66 HB2 -0.07 -0.01 -0.03 -0.04 3.95 3.81 2kl4A13 SER 66 HB3 -0.07 -0.00 -0.01 -0.04 3.93 3.80 2kl4A13 VAL 67 H -0.68 0.54 0.34 -0.55 8.24 7.89 2kl4A13 VAL 67 HA -0.14 0.30 0.93 -0.75 4.13 4.46 2kl4A13 VAL 67 HB -1.20 -0.09 -0.07 -0.04 2.12 0.72 2kl4A13 VAL 67 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.95 2kl4A13 VAL 67 HG23 -0.41 0.01 -0.33 -0.04 0.95 0.17 2kl4A13 SER 68 H -0.05 0.62 0.31 -0.55 8.46 8.79 2kl4A13 SER 68 HA 0.10 0.00 0.19 -0.75 4.49 4.02 2kl4A13 SER 68 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2kl4A13 SER 68 HB3 -0.00 0.07 -0.09 -0.04 3.93 3.87 2kl4A13 PRO 69 HA -0.01 0.31 0.85 -0.51 4.44 5.08 2kl4A13 PRO 69 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 2kl4A13 PRO 69 HB3 -0.06 0.08 0.14 -0.04 2.02 2.14 2kl4A13 PRO 69 HG2 0.03 -0.34 0.13 -0.04 2.03 1.81 2kl4A13 PRO 69 HG3 -0.08 0.07 0.01 -0.04 2.03 1.99 2kl4A13 PRO 69 HD2 0.07 0.02 0.06 -0.04 3.68 3.80 2kl4A13 PRO 69 HD3 0.05 0.19 -0.07 -0.04 3.65 3.78 2kl4A13 GLU 70 H 0.06 -0.09 -0.06 -0.55 8.60 7.96 2kl4A13 GLU 70 HA 0.12 0.27 0.62 -0.75 4.29 4.54 2kl4A13 GLU 70 HB2 0.08 -0.25 0.15 -0.04 2.09 2.02 2kl4A13 GLU 70 HB3 0.08 0.07 0.05 -0.04 1.99 2.15 2kl4A13 GLU 70 HG2 0.13 0.14 -0.07 -0.04 2.34 2.50 2kl4A13 GLU 70 HG3 0.06 0.01 -0.34 -0.04 2.34 2.03 2kl4A13 GLU 71 H 0.08 -0.04 0.21 -0.55 8.60 8.31 2kl4A13 GLU 71 HA 0.07 0.29 0.67 -0.75 4.29 4.57 2kl4A13 GLU 71 HB2 0.05 0.06 0.02 -0.04 2.09 2.18 2kl4A13 GLU 71 HB3 0.05 0.17 -0.14 -0.04 1.99 2.03 2kl4A13 GLU 71 HG2 0.07 -0.06 0.03 -0.04 2.34 2.33 2kl4A13 GLU 71 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.30 2kl4A13 ILE 72 H 0.11 0.13 0.21 -0.55 8.25 8.16 2kl4A13 ILE 72 HA 0.12 0.13 0.35 -0.75 4.18 4.04 2kl4A13 ILE 72 HB 0.16 0.10 0.19 -0.04 1.89 2.30 2kl4A13 ILE 72 HG12 0.22 -0.13 0.08 -0.04 1.49 1.63 2kl4A13 ILE 72 HG13 0.11 0.04 0.13 -0.04 1.21 1.45 2kl4A13 ILE 72 HG23 0.27 0.01 0.05 -0.04 0.93 1.22 2kl4A13 ILE 72 HD13 0.26 0.05 0.03 -0.04 0.88 1.17 2kl4A13 GLY 73 H 0.12 0.05 -0.22 -0.55 8.43 7.83 2kl4A13 GLY 73 HA2 0.09 0.05 0.34 -0.51 4.01 3.98 2kl4A13 GLY 73 HA3 0.04 0.08 0.20 -0.51 4.01 3.83 2kl4A13 ILE 74 H 0.13 0.46 -0.54 -0.55 8.25 7.75 2kl4A13 ILE 74 HA 0.11 0.11 0.62 -0.75 4.18 4.26 2kl4A13 ILE 74 HB 0.08 0.15 -0.15 -0.04 1.89 1.93 2kl4A13 ILE 74 HG12 0.12 -0.16 -0.34 -0.04 1.49 1.06 2kl4A13 ILE 74 HG13 0.08 0.12 -0.56 -0.04 1.21 0.81 2kl4A13 ILE 74 HG23 0.07 -0.05 -0.14 -0.04 0.93 0.77 2kl4A13 ILE 74 HD13 0.24 0.06 -0.35 -0.04 0.88 0.79 2kl4A13 SER 75 H 0.13 0.18 -0.24 -0.55 8.46 7.98 2kl4A13 SER 75 HA 0.03 0.21 0.78 -0.75 4.49 4.77 2kl4A13 SER 75 HB2 0.06 0.04 0.03 -0.04 3.95 4.04 2kl4A13 SER 75 HB3 0.06 -0.11 0.32 -0.04 3.93 4.15 2kl4A13 GLN 76 H 0.01 0.30 0.25 -0.55 8.47 8.49 2kl4A13 GLN 76 HA -0.11 0.15 0.31 -0.75 4.36 3.95 2kl4A13 GLN 76 HB2 -0.35 0.04 0.06 -0.04 2.15 1.86 2kl4A13 GLN 76 HB3 -0.19 0.03 0.10 -0.04 2.02 1.93 2kl4A13 GLN 76 HG2 -0.24 0.04 0.18 -0.04 2.40 2.34 2kl4A13 GLN 76 HG3 -1.41 0.01 -0.01 -0.04 2.39 0.93 2kl4A13 GLN 76 HE21 -1.21 -0.01 -0.03 -0.04 6.97 5.69 2kl4A13 GLN 76 HE22 -0.61 0.04 -0.00 -0.04 7.69 7.08 2kl4A13 PHE 77 H 0.11 0.20 0.02 -0.55 8.34 8.12 2kl4A13 PHE 77 HA -0.07 0.07 0.29 -0.75 4.62 4.16 2kl4A13 PHE 77 HB2 -0.05 0.20 0.07 -0.04 3.15 3.33 2kl4A13 PHE 77 HB3 -0.08 -0.01 0.11 -0.04 3.06 3.03 2kl4A13 PHE 77 HD2 -0.04 0.05 -0.06 -0.04 7.28 7.19 2kl4A13 PHE 77 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.14 2kl4A13 PHE 77 HZ -0.28 0.07 -0.06 -0.04 7.32 7.01 2kl4A13 ALA 78 H 0.07 0.16 -0.92 -0.55 8.40 7.16 2kl4A13 ALA 78 HA 0.00 0.02 0.34 -0.75 4.34 3.95 2kl4A13 ALA 78 HB3 0.03 0.07 -0.08 -0.04 1.41 1.38 2kl4A13 ASP 79 H -0.03 0.38 -0.30 -0.55 8.40 7.90 2kl4A13 ASP 79 HA -0.03 0.08 0.37 -0.75 4.63 4.30 2kl4A13 ASP 79 HB2 -0.06 0.10 0.15 -0.04 2.71 2.86 2kl4A13 ASP 79 HB3 -0.05 0.00 -0.02 -0.04 2.70 2.59 2kl4A13 ALA 80 H -0.04 0.18 -0.18 -0.55 8.40 7.82 2kl4A13 ALA 80 HA -0.06 0.08 0.42 -0.75 4.34 4.03 2kl4A13 ALA 80 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 2kl4A13 ILE 81 H -0.06 0.49 -0.13 -0.55 8.25 8.01 2kl4A13 ILE 81 HA -0.13 -0.01 0.44 -0.75 4.18 3.73 2kl4A13 ILE 81 HB -0.09 0.11 0.12 -0.04 1.89 2.00 2kl4A13 ILE 81 HG12 -0.43 -0.09 -0.02 -0.04 1.49 0.91 2kl4A13 ILE 81 HG13 -0.17 0.06 0.02 -0.04 1.21 1.07 2kl4A13 ILE 81 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.60 2kl4A13 ILE 81 HD13 -0.46 -0.02 -0.13 -0.04 0.88 0.23 2kl4A13 ALA 82 H -0.03 0.53 -0.24 -0.55 8.40 8.11 2kl4A13 ALA 82 HA 0.01 0.09 0.33 -0.75 4.34 4.01 2kl4A13 ALA 82 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 2kl4A13 GLN 83 H -0.06 0.42 -0.11 -0.55 8.47 8.17 2kl4A13 GLN 83 HA -0.06 0.03 0.28 -0.75 4.36 3.85 2kl4A13 GLN 83 HB2 -0.07 0.06 0.10 -0.04 2.15 2.20 2kl4A13 GLN 83 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.91 2kl4A13 GLN 83 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.32 2kl4A13 GLN 83 HG3 -0.05 0.08 0.11 -0.04 2.39 2.49 2kl4A13 GLN 83 HE21 -0.05 0.37 -0.35 -0.04 6.97 6.90 2kl4A13 GLN 83 HE22 -0.04 -0.09 -0.13 -0.04 7.69 7.38 2kl4A13 ALA 84 H -0.16 0.27 -0.45 -0.55 8.40 7.52 2kl4A13 ALA 84 HA -0.14 0.01 0.55 -0.75 4.34 4.00 2kl4A13 ALA 84 HB3 -0.33 0.01 0.07 -0.04 1.41 1.12 2kl4A13 GLY 85 H -0.32 0.20 -0.08 -0.55 8.43 7.67 2kl4A13 GLY 85 HA2 -0.15 0.08 0.27 -0.51 4.01 3.69 2kl4A13 GLY 85 HA3 -0.26 0.08 0.79 -0.51 4.01 4.12 2kl4A13 TYR 86 H -0.06 0.45 0.34 -0.55 8.29 8.46 2kl4A13 TYR 86 HA -0.03 0.16 0.81 -0.75 4.56 4.74 2kl4A13 TYR 86 HB2 -0.06 0.00 -0.11 -0.04 3.06 2.85 2kl4A13 TYR 86 HB3 -0.02 0.01 0.07 -0.04 2.98 3.00 2kl4A13 TYR 86 HD2 -0.08 0.08 0.06 -0.04 7.15 7.17 2kl4A13 TYR 86 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 2kl4A13 SER 87 H 0.09 0.29 0.15 -0.55 8.46 8.44 2kl4A13 SER 87 HA 0.03 0.09 0.82 -0.75 4.49 4.67 2kl4A13 SER 87 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.04 2kl4A13 SER 87 HB3 -0.02 0.09 0.09 -0.04 3.93 4.06 2kl4A13 ALA 88 H 0.04 0.14 0.10 -0.55 8.40 8.13 2kl4A13 ALA 88 HA 0.07 -0.10 0.85 -0.75 4.34 4.40 2kl4A13 ALA 88 HB3 0.09 0.03 0.18 -0.04 1.41 1.67 2kl4A13 THR 89 H 0.04 0.62 0.42 -0.55 8.28 8.81 2kl4A13 THR 89 HA 0.00 0.23 0.64 -0.75 4.39 4.51 2kl4A13 THR 89 HB 0.00 -0.01 0.21 -0.04 4.32 4.47 2kl4A13 THR 89 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 2kl4A13 LYS 90 H 0.01 0.15 0.13 -0.55 8.42 8.16 2kl4A13 LYS 90 HA 0.03 0.25 0.77 -0.75 4.32 4.61 2kl4A13 LYS 90 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 2kl4A13 LYS 90 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 2kl4A13 LYS 90 HG2 0.01 0.08 -0.00 -0.04 1.46 1.51 2kl4A13 LYS 90 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2kl4A13 LYS 90 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2kl4A13 LYS 90 HD3 0.02 0.01 0.10 -0.04 1.68 1.76 2kl4A13 LYS 90 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2kl4A13 LYS 90 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2kl4A13 GLY 91 H 0.02 -0.12 -0.12 -0.55 8.43 7.66 2kl4A13 GLY 91 HA2 0.02 0.21 0.79 -0.51 4.01 4.52 2kl4A13 GLY 91 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 2kl4A13 LEU 92 H 0.02 -0.06 0.11 -0.55 8.37 7.89 2kl4A13 LEU 92 HA 0.03 0.13 0.46 -0.75 4.35 4.21 2kl4A13 LEU 92 HB2 -0.16 0.13 -0.04 -0.04 1.64 1.53 2kl4A13 LEU 92 HB3 -0.04 0.13 -0.22 -0.04 1.64 1.47 2kl4A13 LEU 92 HG -0.03 -0.13 -0.25 -0.04 1.64 1.20 2kl4A13 LEU 92 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.62 2kl4A13 LEU 92 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 2kl4A13 PHE 93 H -0.23 0.73 0.35 -0.55 8.34 8.63 2kl4A13 PHE 93 HA -0.05 0.03 1.06 -0.75 4.62 4.90 2kl4A13 PHE 93 HB2 -0.08 -0.01 0.08 -0.04 3.15 3.10 2kl4A13 PHE 93 HB3 -0.04 0.02 0.05 -0.04 3.06 3.05 2kl4A13 PHE 93 HD2 -0.13 -0.00 -0.18 -0.04 7.28 6.94 2kl4A13 PHE 93 HE2 -0.12 -0.04 -0.18 -0.04 7.38 7.00 2kl4A13 PHE 93 HZ -0.08 -0.03 -0.14 -0.04 7.32 7.03 2kl4A13 ARG 94 H 0.09 0.27 0.09 -0.55 8.46 8.36 2kl4A13 ARG 94 HA -0.18 0.37 0.94 -0.75 4.34 4.72 2kl4A13 ARG 94 HB2 -0.10 -0.04 -0.07 -0.04 1.90 1.64 2kl4A13 ARG 94 HB3 -0.07 -0.01 -0.20 -0.04 1.80 1.48 2kl4A13 ARG 94 HG2 -0.20 -0.06 -0.11 -0.04 1.67 1.26 2kl4A13 ARG 94 HG3 -0.11 0.08 0.09 -0.04 1.67 1.69 2kl4A13 ARG 94 HD2 -0.23 0.14 0.09 -0.04 3.22 3.18 2kl4A13 ARG 94 HD3 -0.54 -0.04 -0.20 -0.04 3.22 2.40 2kl4A13 ILE 95 H -0.21 0.36 0.26 -0.55 8.25 8.11 2kl4A13 ILE 95 HA -0.30 0.16 0.78 -0.75 4.18 4.07 2kl4A13 ILE 95 HB -0.23 -0.06 0.08 -0.04 1.89 1.64 2kl4A13 ILE 95 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.39 2kl4A13 ILE 95 HG13 -0.14 -0.11 -0.02 -0.04 1.21 0.90 2kl4A13 ILE 95 HG23 -0.21 0.06 -0.07 -0.04 0.93 0.67 2kl4A13 ILE 95 HD13 -1.00 0.02 -0.13 -0.04 0.88 -0.27 2kl4A13 PRO 96 HA -0.05 0.14 0.60 -0.51 4.44 4.62 2kl4A13 PRO 96 HB2 0.10 -0.13 0.12 -0.04 2.28 2.32 2kl4A13 PRO 96 HB3 0.05 0.08 0.17 -0.04 2.02 2.27 2kl4A13 PRO 96 HG2 0.12 -0.15 0.14 -0.04 2.03 2.10 2kl4A13 PRO 96 HG3 0.13 0.13 0.15 -0.04 2.03 2.41 2kl4A13 PRO 96 HD2 0.09 0.14 0.26 -0.04 3.68 4.13 2kl4A13 PRO 96 HD3 0.11 0.17 0.28 -0.04 3.65 4.16 2kl4A13 TRP 97 H 0.03 0.49 0.28 -0.55 7.97 8.22 2kl4A13 TRP 97 HA 0.07 0.10 0.44 -0.75 4.62 4.47 2kl4A13 TRP 97 HB2 0.08 0.01 0.06 -0.04 3.23 3.34 2kl4A13 TRP 97 HB3 0.21 0.06 0.06 -0.04 3.23 3.51 2kl4A13 TRP 97 HD1 -0.34 0.03 -0.14 -0.04 7.22 6.73 2kl4A13 TRP 97 HE1 -0.22 0.15 -0.20 -0.04 10.20 9.88 2kl4A13 TRP 97 HE3 0.05 0.08 -0.00 -0.04 7.59 7.68 2kl4A13 TRP 97 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.39 2kl4A13 TRP 97 HZ3 0.02 -0.08 -0.09 -0.04 7.13 6.94 2kl4A13 TRP 97 HH2 0.04 -0.08 -0.07 -0.04 7.19 7.03 2kl4A13 ASN 98 H 0.20 -0.04 -0.37 -0.55 8.53 7.77 2kl4A13 ASN 98 HA 0.15 0.07 0.47 -0.75 4.76 4.70 2kl4A13 ASN 98 HB2 0.13 -0.03 0.08 -0.04 2.88 3.01 2kl4A13 ASN 98 HB3 0.11 -0.04 0.10 -0.04 2.79 2.91 2kl4A13 ASN 98 HD21 0.07 0.01 -0.20 -0.04 7.03 6.87 2kl4A13 ASN 98 HD22 0.05 -0.03 -0.11 -0.04 7.74 7.61 2kl4A13 ASP 99 H 0.13 0.01 -0.07 -0.55 8.40 7.92 2kl4A13 ASP 99 HA 0.08 0.04 0.33 -0.75 4.63 4.33 2kl4A13 ASP 99 HB2 0.19 -0.07 0.13 -0.04 2.71 2.92 2kl4A13 ASP 99 HB3 0.20 0.20 0.07 -0.04 2.70 3.14 2kl4A13 PRO 100 HA -0.00 0.10 0.64 -0.51 4.44 4.67 2kl4A13 PRO 100 HB2 -0.10 0.03 0.11 -0.04 2.28 2.28 2kl4A13 PRO 100 HB3 -0.06 0.02 0.15 -0.04 2.02 2.09 2kl4A13 PRO 100 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2kl4A13 PRO 100 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2kl4A13 PRO 100 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 2kl4A13 PRO 100 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 2kl4A13 VAL 101 H -0.11 0.07 0.14 -0.55 8.24 7.79 2kl4A13 VAL 101 HA 0.02 0.22 0.62 -0.75 4.13 4.24 2kl4A13 VAL 101 HB 0.01 0.15 -0.11 -0.04 2.12 2.13 2kl4A13 VAL 101 HG13 -0.06 -0.00 -0.02 -0.04 0.97 0.85 2kl4A13 VAL 101 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.91 2kl4A13 HIS 102 H 0.09 0.20 0.01 -0.55 8.41 8.16 2kl4A13 HIS 102 HA -0.01 0.20 0.92 -0.75 4.63 4.98 2kl4A13 HIS 102 HB2 0.06 0.09 0.03 -0.04 3.26 3.41 2kl4A13 HIS 102 HB3 -0.01 -0.17 0.16 -0.04 3.20 3.14 2kl4A13 HIS 102 HD2 0.28 0.08 -0.21 -0.04 6.97 7.07 2kl4A13 HIS 102 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 2kl4A13 TYR 103 H -0.07 0.33 -0.11 -0.55 8.29 7.89 2kl4A13 TYR 103 HA -0.51 0.08 0.36 -0.75 4.56 3.73 2kl4A13 TYR 103 HB2 -0.39 0.03 0.07 -0.04 3.06 2.73 2kl4A13 TYR 103 HB3 -0.86 0.06 0.01 -0.04 2.98 2.15 2kl4A13 TYR 103 HD2 -0.85 -0.06 -0.10 -0.04 7.15 6.10 2kl4A13 TYR 103 HE2 -0.38 0.04 -0.08 -0.04 6.85 6.39 2kl4A13 GLU 104 H 0.09 0.12 -0.28 -0.55 8.60 7.99 2kl4A13 GLU 104 HA 0.23 0.11 0.34 -0.75 4.29 4.22 2kl4A13 GLU 104 HB2 0.11 0.03 0.05 -0.04 2.09 2.24 2kl4A13 GLU 104 HB3 0.23 0.03 -0.01 -0.04 1.99 2.19 2kl4A13 GLU 104 HG2 0.14 -0.01 -0.05 -0.04 2.34 2.38 2kl4A13 GLU 104 HG3 0.14 0.02 0.03 -0.04 2.34 2.48 2kl4A13 LEU 105 H 0.17 0.22 -0.24 -0.55 8.37 7.98 2kl4A13 LEU 105 HA 0.06 0.10 0.66 -0.75 4.35 4.41 2kl4A13 LEU 105 HB2 -0.08 0.07 0.08 -0.04 1.64 1.67 2kl4A13 LEU 105 HB3 -0.14 0.01 -0.04 -0.04 1.64 1.42 2kl4A13 LEU 105 HG -0.16 0.05 -0.09 -0.04 1.64 1.40 2kl4A13 LEU 105 HD13 0.08 0.02 0.02 -0.04 0.93 1.00 2kl4A13 LEU 105 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 2kl4A13 LEU 106 H 0.09 0.42 -0.12 -0.55 8.37 8.21 2kl4A13 LEU 106 HA 0.05 0.02 0.36 -0.75 4.35 4.02 2kl4A13 LEU 106 HB2 0.16 0.02 0.15 -0.04 1.64 1.92 2kl4A13 LEU 106 HB3 0.46 0.04 -0.07 -0.04 1.64 2.02 2kl4A13 LEU 106 HG 0.22 -0.03 -0.06 -0.04 1.64 1.72 2kl4A13 LEU 106 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.68 2kl4A13 LEU 106 HD23 0.17 0.01 -0.09 -0.04 0.89 0.94 2kl4A13 LYS 107 H 0.44 0.64 -0.11 -0.55 8.42 8.84 2kl4A13 LYS 107 HA 0.01 0.03 0.31 -0.75 4.32 3.91 2kl4A13 LYS 107 HB2 0.54 0.01 0.04 -0.04 1.87 2.42 2kl4A13 LYS 107 HB3 0.84 0.08 0.09 -0.04 1.79 2.77 2kl4A13 LYS 107 HG2 0.28 0.10 0.15 -0.04 1.46 1.95 2kl4A13 LYS 107 HG3 0.24 -0.00 -0.12 -0.04 1.46 1.53 2kl4A13 LYS 107 HD2 0.43 -0.03 -0.09 -0.04 1.69 1.96 2kl4A13 LYS 107 HD3 0.23 -0.02 -0.00 -0.04 1.68 1.84 2kl4A13 LYS 107 HE2 0.24 0.01 -0.03 -0.04 2.99 3.18 2kl4A13 LYS 107 HE3 0.20 -0.00 -0.03 -0.04 2.99 3.11 2kl4A13 GLN 108 H 0.12 0.42 -0.18 -0.55 8.47 8.29 2kl4A13 GLN 108 HA 0.11 0.02 0.24 -0.75 4.36 3.98 2kl4A13 GLN 108 HB2 0.19 -0.04 0.07 -0.04 2.15 2.33 2kl4A13 GLN 108 HB3 0.13 0.09 0.15 -0.04 2.02 2.36 2kl4A13 GLN 108 HG2 0.05 0.12 0.26 -0.04 2.40 2.79 2kl4A13 GLN 108 HG3 0.06 -0.05 0.04 -0.04 2.39 2.40 2kl4A13 GLN 108 HE21 0.13 0.37 -0.15 -0.04 6.97 7.28 2kl4A13 GLN 108 HE22 0.11 -0.05 -0.10 -0.04 7.69 7.61 2kl4A13 MET 109 H -0.30 0.51 -0.18 -0.55 8.47 7.95 2kl4A13 MET 109 HA -0.50 0.01 0.39 -0.75 4.52 3.66 2kl4A13 MET 109 HB2 -0.93 -0.16 0.05 -0.04 2.15 1.07 2kl4A13 MET 109 HB3 -2.02 -0.01 0.09 -0.04 2.03 0.05 2kl4A13 MET 109 HG2 -0.30 0.32 0.16 -0.04 2.63 2.77 2kl4A13 MET 109 HG3 -0.25 0.00 -0.08 -0.04 2.56 2.19 2kl4A13 MET 109 HE3 -0.32 -0.00 -0.11 -0.04 2.10 1.63 2kl4A13 ILE 110 H -0.24 0.59 -0.08 -0.55 8.25 7.98 2kl4A13 ILE 110 HA -0.18 0.02 0.42 -0.75 4.18 3.69 2kl4A13 ILE 110 HB -0.30 0.05 0.12 -0.04 1.89 1.71 2kl4A13 ILE 110 HG12 -0.21 0.09 0.05 -0.04 1.49 1.38 2kl4A13 ILE 110 HG13 -0.36 -0.01 -0.04 -0.04 1.21 0.76 2kl4A13 ILE 110 HG23 -1.21 0.02 0.01 -0.04 0.93 -0.30 2kl4A13 ILE 110 HD13 -0.39 -0.02 -0.15 -0.04 0.88 0.27 2kl4A13 GLU 111 H -0.22 0.63 -0.00 -0.55 8.60 8.46 2kl4A13 GLU 111 HA -0.07 0.02 0.33 -0.75 4.29 3.81 2kl4A13 GLU 111 HB2 0.07 0.09 0.08 -0.04 2.09 2.29 2kl4A13 GLU 111 HB3 0.07 -0.04 -0.00 -0.04 1.99 1.98 2kl4A13 GLU 111 HG2 0.21 0.00 0.02 -0.04 2.34 2.53 2kl4A13 GLU 111 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 2kl4A13 PHE 112 H 0.15 0.43 -0.25 -0.55 8.34 8.11 2kl4A13 PHE 112 HA 0.03 0.02 0.54 -0.75 4.62 4.45 2kl4A13 PHE 112 HB2 0.10 0.04 0.14 -0.04 3.15 3.39 2kl4A13 PHE 112 HB3 0.09 0.10 0.21 -0.04 3.06 3.42 2kl4A13 PHE 112 HD2 0.10 0.02 -0.06 -0.04 7.28 7.30 2kl4A13 PHE 112 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.37 2kl4A13 PHE 112 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 2kl4A13 ASN 113 H 0.11 0.68 -0.02 -0.55 8.53 8.75 2kl4A13 ASN 113 HA -0.01 -0.04 0.22 -0.75 4.76 4.18 2kl4A13 ASN 113 HB2 0.06 0.11 0.19 -0.04 2.88 3.20 2kl4A13 ASN 113 HB3 -0.03 0.12 0.09 -0.04 2.79 2.92 2kl4A13 ASN 113 HD21 0.00 0.10 0.14 -0.04 7.03 7.22 2kl4A13 ASN 113 HD22 0.05 -0.07 0.03 -0.04 7.74 7.70 2kl4A13 ILE 114 H -0.08 0.37 -0.49 -0.55 8.25 7.50 2kl4A13 ILE 114 HA -0.06 0.07 0.67 -0.75 4.18 4.11 2kl4A13 ILE 114 HB -0.07 0.14 0.13 -0.04 1.89 2.05 2kl4A13 ILE 114 HG12 -0.06 -0.07 -0.03 -0.04 1.49 1.28 2kl4A13 ILE 114 HG13 -0.10 0.12 -0.02 -0.04 1.21 1.17 2kl4A13 ILE 114 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.70 2kl4A13 ILE 114 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.60 2kl4A13 GLN 115 H -0.13 0.50 0.08 -0.55 8.47 8.38 2kl4A13 GLN 115 HA -0.08 0.02 0.35 -0.75 4.36 3.90 2kl4A13 GLN 115 HB2 -0.15 0.11 0.28 -0.04 2.15 2.35 2kl4A13 GLN 115 HB3 -0.10 -0.04 0.05 -0.04 2.02 1.89 2kl4A13 GLN 115 HG2 -0.04 -0.04 0.08 -0.04 2.40 2.37 2kl4A13 GLN 115 HG3 -0.04 0.09 0.12 -0.04 2.39 2.53 2kl4A13 GLN 115 HE21 0.03 0.15 -0.11 -0.04 6.97 7.00 2kl4A13 GLN 115 HE22 0.05 -0.05 -0.04 -0.04 7.69 7.61 2kl4A13 ASP 116 H -0.39 0.67 -0.15 -0.55 8.40 7.98 2kl4A13 ASP 116 HA -0.28 0.04 0.47 -0.75 4.63 4.11 2kl4A13 ASP 116 HB2 -1.54 0.02 0.03 -0.04 2.71 1.19 2kl4A13 ASP 116 HB3 -0.46 0.02 -0.07 -0.04 2.70 2.15 2kl4A13 LYS 117 H -0.13 0.38 -0.67 -0.55 8.42 7.45 2kl4A13 LYS 117 HA -0.05 0.08 0.67 -0.75 4.32 4.27 2kl4A13 LYS 117 HB2 -0.05 0.16 0.11 -0.04 1.87 2.04 2kl4A13 LYS 117 HB3 -0.02 -0.07 0.16 -0.04 1.79 1.82 2kl4A13 LYS 117 HG2 -0.06 -0.06 -0.38 -0.04 1.46 0.93 2kl4A13 LYS 117 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2kl4A13 LYS 117 HD2 -0.00 -0.03 0.08 -0.04 1.69 1.69 2kl4A13 LYS 117 HD3 -0.02 0.11 0.13 -0.04 1.68 1.86 2kl4A13 LYS 117 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 2kl4A13 LYS 117 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2kl4A13 GLU 118 H -0.08 0.25 -0.20 -0.55 8.60 8.02 2kl4A13 GLU 118 HA -0.03 0.11 0.29 -0.75 4.29 3.91 2kl4A13 GLU 118 HB2 -0.04 0.00 -0.02 -0.04 2.09 1.99 2kl4A13 GLU 118 HB3 -0.06 0.13 0.22 -0.04 1.99 2.23 2kl4A13 GLU 118 HG2 -0.03 0.02 0.08 -0.04 2.34 2.36 2kl4A13 GLU 118 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32