============================================================================= 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 -9.325 -5.378 6.818 -99.200 -91.000 PHE 7 1.000 -9.625 -2.749 0.948 -99.200 -91.000 TYR 10 0.840 -6.692 -6.469 -7.037 -99.200 -91.000 HIS 16 0.900 1.974 -15.116 -11.495 -99.200 -91.000 HIS 19 0.900 3.880 -14.550 -7.220 -99.200 -91.000 TRP 29 1.040 1.435 -3.912 8.405 -99.200 -91.000 TRP6 29 1.020 1.834 -1.937 7.125 -99.200 -91.000 PHE 34 1.000 -0.288 2.326 8.771 -99.200 -91.000 TRP 43 1.040 -9.573 4.824 -11.422 -99.200 -91.000 TRP6 43 1.020 -8.567 4.797 -13.597 -99.200 -91.000 PHE 48 1.000 -5.811 -0.091 2.684 -99.200 -91.000 PHE 54 1.000 -6.037 8.876 -4.491 -99.200 -91.000 PHE 58 1.000 -1.821 -2.972 -1.515 -99.200 -91.000 HIS 63 0.900 8.352 -11.363 -12.937 -99.200 -91.000 HIS 64 0.900 6.371 -4.385 -11.222 -99.200 -91.000 PHE 77 1.000 8.465 9.677 4.858 -99.200 -91.000 TYR 86 0.840 12.747 -2.426 -1.640 -99.200 -91.000 PHE 93 1.000 6.734 2.948 -1.242 -99.200 -91.000 TRP 97 1.040 4.261 -10.087 -7.495 -99.200 -91.000 TRP6 97 1.020 2.870 -9.151 -5.779 -99.200 -91.000 HIS 102 0.900 12.431 -0.948 4.436 -99.200 -91.000 TYR 103 0.840 4.598 -5.570 5.032 -99.200 -91.000 PHE 112 1.000 5.098 14.222 7.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl4A16 GLY 1 HA2 0.04 -0.06 0.19 -0.51 4.01 3.67 2kl4A16 GLY 1 HA3 0.06 -0.05 0.17 -0.51 4.01 3.68 2kl4A16 SER 2 H 0.05 0.09 0.10 -0.55 8.46 8.15 2kl4A16 SER 2 HA 0.08 0.12 0.35 -0.75 4.49 4.29 2kl4A16 SER 2 HB2 0.01 -0.14 -0.03 -0.04 3.95 3.75 2kl4A16 SER 2 HB3 0.02 0.07 0.10 -0.04 3.93 4.09 2kl4A16 HIS 3 H 0.11 0.09 -0.21 -0.55 8.41 7.86 2kl4A16 HIS 3 HA 0.05 -0.00 0.32 -0.75 4.63 4.25 2kl4A16 HIS 3 HB2 0.29 -0.03 0.02 -0.04 3.26 3.50 2kl4A16 HIS 3 HB3 0.13 0.22 -0.10 -0.04 3.20 3.40 2kl4A16 HIS 3 HD2 0.58 -0.06 -0.22 -0.04 6.97 7.23 2kl4A16 HIS 3 HE1 0.11 -0.01 0.04 -0.04 7.75 7.84 2kl4A16 MET 4 H -0.58 0.84 0.21 -0.55 8.47 8.39 2kl4A16 MET 4 HA -0.17 0.07 0.22 -0.75 4.52 3.88 2kl4A16 MET 4 HB2 -0.12 0.05 0.06 -0.04 2.15 2.10 2kl4A16 MET 4 HB3 -0.05 -0.01 -0.08 -0.04 2.03 1.85 2kl4A16 MET 4 HG2 -0.50 0.02 0.06 -0.04 2.63 2.16 2kl4A16 MET 4 HG3 -0.02 0.04 0.05 -0.04 2.56 2.59 2kl4A16 MET 4 HE3 0.19 -0.00 0.02 -0.04 2.10 2.27 2kl4A16 GLU 5 H -0.07 0.07 -0.60 -0.55 8.60 7.44 2kl4A16 GLU 5 HA -0.02 0.08 0.32 -0.75 4.29 3.92 2kl4A16 GLU 5 HB2 -0.03 0.06 -0.07 -0.04 2.09 2.00 2kl4A16 GLU 5 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 2kl4A16 GLU 5 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.31 2kl4A16 GLU 5 HG3 -0.03 -0.11 -0.17 -0.04 2.34 1.99 2kl4A16 VAL 6 H -0.14 0.27 -0.26 -0.55 8.24 7.56 2kl4A16 VAL 6 HA -0.16 0.07 0.50 -0.75 4.13 3.79 2kl4A16 VAL 6 HB -0.77 0.15 0.10 -0.04 2.12 1.55 2kl4A16 VAL 6 HG13 -0.56 0.00 -0.09 -0.04 0.97 0.28 2kl4A16 VAL 6 HG23 -0.17 0.01 0.00 -0.04 0.95 0.76 2kl4A16 PHE 7 H -0.05 0.33 -0.30 -0.55 8.34 7.77 2kl4A16 PHE 7 HA 0.06 0.06 0.53 -0.75 4.62 4.52 2kl4A16 PHE 7 HB2 0.09 0.03 0.08 -0.04 3.15 3.31 2kl4A16 PHE 7 HB3 0.12 -0.03 0.09 -0.04 3.06 3.21 2kl4A16 PHE 7 HD2 0.14 0.02 -0.14 -0.04 7.28 7.25 2kl4A16 PHE 7 HE2 0.17 0.03 -0.07 -0.04 7.38 7.47 2kl4A16 PHE 7 HZ -0.09 0.18 0.02 -0.04 7.32 7.38 2kl4A16 ALA 8 H 0.08 0.24 -0.50 -0.55 8.40 7.68 2kl4A16 ALA 8 HA 0.11 0.11 0.73 -0.75 4.34 4.54 2kl4A16 ALA 8 HB3 0.04 0.06 -0.01 -0.04 1.41 1.46 2kl4A16 GLU 9 H 0.07 0.26 0.10 -0.55 8.60 8.48 2kl4A16 GLU 9 HA 0.04 0.10 0.27 -0.75 4.29 3.94 2kl4A16 GLU 9 HB2 0.05 0.08 0.12 -0.04 2.09 2.30 2kl4A16 GLU 9 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 2kl4A16 GLU 9 HG2 0.02 -0.01 0.01 -0.04 2.34 2.31 2kl4A16 GLU 9 HG3 0.02 0.07 0.10 -0.04 2.34 2.48 2kl4A16 TYR 10 H 0.22 0.06 -0.30 -0.55 8.29 7.72 2kl4A16 TYR 10 HA 0.02 0.18 0.68 -0.75 4.56 4.70 2kl4A16 TYR 10 HB2 0.07 0.06 -0.04 -0.04 3.06 3.10 2kl4A16 TYR 10 HB3 0.08 -0.07 -0.02 -0.04 2.98 2.93 2kl4A16 TYR 10 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 2kl4A16 TYR 10 HE2 -0.05 -0.01 0.07 -0.04 6.85 6.83 2kl4A16 LEU 11 H 0.16 0.05 -0.29 -0.55 8.37 7.74 2kl4A16 LEU 11 HA -0.11 -0.01 0.22 -0.75 4.35 3.69 2kl4A16 LEU 11 HB2 0.06 0.16 0.10 -0.04 1.64 1.92 2kl4A16 LEU 11 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 2kl4A16 LEU 11 HG 0.11 0.08 0.04 -0.04 1.64 1.83 2kl4A16 LEU 11 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.87 2kl4A16 LEU 11 HD23 0.27 -0.04 -0.21 -0.04 0.89 0.88 2kl4A16 LYS 12 H 0.01 0.23 -0.47 -0.55 8.42 7.63 2kl4A16 LYS 12 HA -0.03 0.05 0.50 -0.75 4.32 4.09 2kl4A16 LYS 12 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.84 2kl4A16 LYS 12 HB3 0.00 0.00 0.04 -0.04 1.79 1.80 2kl4A16 LYS 12 HG2 0.01 0.11 -0.07 -0.04 1.46 1.47 2kl4A16 LYS 12 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.30 2kl4A16 LYS 12 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.60 2kl4A16 LYS 12 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 2kl4A16 LYS 12 HE2 0.03 0.35 0.15 -0.04 2.99 3.47 2kl4A16 LYS 12 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 2kl4A16 GLY 13 H -0.07 0.37 -0.26 -0.55 8.43 7.93 2kl4A16 GLY 13 HA2 -0.06 0.11 0.17 -0.51 4.01 3.72 2kl4A16 GLY 13 HA3 -0.06 -0.01 0.22 -0.51 4.01 3.65 2kl4A16 ILE 14 H -0.16 0.24 -0.42 -0.55 8.25 7.36 2kl4A16 ILE 14 HA -0.24 -0.02 0.46 -0.75 4.18 3.62 2kl4A16 ILE 14 HB -0.17 0.15 -0.01 -0.04 1.89 1.82 2kl4A16 ILE 14 HG12 -0.45 0.14 -0.18 -0.04 1.49 0.96 2kl4A16 ILE 14 HG13 -0.23 -0.04 -0.04 -0.04 1.21 0.87 2kl4A16 ILE 14 HG23 -0.18 -0.06 -0.26 -0.04 0.93 0.39 2kl4A16 ILE 14 HD13 -0.48 -0.01 -0.04 -0.04 0.88 0.30 2kl4A16 ASP 15 H -0.10 0.13 0.17 -0.55 8.40 8.06 2kl4A16 ASP 15 HA -0.10 0.12 0.35 -0.75 4.63 4.25 2kl4A16 ASP 15 HB2 -0.13 0.01 0.09 -0.04 2.71 2.64 2kl4A16 ASP 15 HB3 -0.07 0.05 0.15 -0.04 2.70 2.79 2kl4A16 HIS 16 H -0.03 0.04 -0.31 -0.55 8.41 7.56 2kl4A16 HIS 16 HA -0.11 0.21 0.65 -0.75 4.63 4.63 2kl4A16 HIS 16 HB2 -0.11 0.01 0.04 -0.04 3.26 3.15 2kl4A16 HIS 16 HB3 -0.05 -0.12 0.07 -0.04 3.20 3.05 2kl4A16 HIS 16 HD2 0.03 0.02 -0.05 -0.04 6.97 6.92 2kl4A16 HIS 16 HE1 0.07 0.01 -0.00 -0.04 7.75 7.78 2kl4A16 PRO 17 HA -0.15 0.07 0.43 -0.51 4.44 4.28 2kl4A16 PRO 17 HB2 -0.10 0.01 0.04 -0.04 2.28 2.19 2kl4A16 PRO 17 HB3 -0.09 0.14 0.11 -0.04 2.02 2.14 2kl4A16 PRO 17 HG2 -0.08 -0.03 0.08 -0.04 2.03 1.96 2kl4A16 PRO 17 HG3 -0.07 0.10 0.08 -0.04 2.03 2.11 2kl4A16 PRO 17 HD2 -0.04 0.08 0.31 -0.04 3.68 3.99 2kl4A16 PRO 17 HD3 -0.08 0.38 0.01 -0.04 3.65 3.92 2kl4A16 ASP 18 H -0.28 0.16 -0.30 -0.55 8.40 7.43 2kl4A16 ASP 18 HA -0.30 0.09 0.24 -0.75 4.63 3.91 2kl4A16 ASP 18 HB2 -0.88 -0.01 -0.00 -0.04 2.71 1.78 2kl4A16 ASP 18 HB3 -0.46 0.05 0.05 -0.04 2.70 2.30 2kl4A16 HIS 19 H -0.77 0.24 -0.48 -0.55 8.41 6.85 2kl4A16 HIS 19 HA -0.27 0.18 0.72 -0.75 4.63 4.51 2kl4A16 HIS 19 HB2 -1.85 0.02 -0.05 -0.04 3.26 1.35 2kl4A16 HIS 19 HB3 -0.68 0.06 0.08 -0.04 3.20 2.62 2kl4A16 HIS 19 HD2 -0.13 0.15 -0.22 -0.04 6.97 6.73 2kl4A16 HIS 19 HE1 -0.76 0.00 -0.07 -0.04 7.75 6.88 2kl4A16 ARG 20 H -0.34 0.24 -0.12 -0.55 8.46 7.69 2kl4A16 ARG 20 HA -0.24 0.03 0.43 -0.75 4.34 3.82 2kl4A16 ARG 20 HB2 -0.17 0.07 0.06 -0.04 1.90 1.82 2kl4A16 ARG 20 HB3 -0.15 0.11 0.25 -0.04 1.80 1.97 2kl4A16 ARG 20 HG2 -0.05 -0.04 -0.25 -0.04 1.67 1.29 2kl4A16 ARG 20 HG3 -0.07 -0.10 -0.03 -0.04 1.67 1.42 2kl4A16 ARG 20 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.09 2kl4A16 ARG 20 HD3 -0.10 0.07 0.06 -0.04 3.22 3.22 2kl4A16 ASP 21 H -0.10 0.29 -0.04 -0.55 8.40 8.00 2kl4A16 ASP 21 HA 0.02 0.04 0.30 -0.75 4.63 4.23 2kl4A16 ASP 21 HB2 -0.05 0.08 0.08 -0.04 2.71 2.78 2kl4A16 ASP 21 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 2kl4A16 ARG 22 H 0.00 0.22 -0.58 -0.55 8.46 7.56 2kl4A16 ARG 22 HA 0.17 0.01 0.43 -0.75 4.34 4.20 2kl4A16 ARG 22 HB2 0.38 0.13 0.04 -0.04 1.90 2.40 2kl4A16 ARG 22 HB3 0.32 -0.03 0.04 -0.04 1.80 2.08 2kl4A16 ARG 22 HG2 0.06 -0.08 0.05 -0.04 1.67 1.66 2kl4A16 ARG 22 HG3 0.32 0.12 0.08 -0.04 1.67 2.15 2kl4A16 ARG 22 HD2 0.12 0.08 0.03 -0.04 3.22 3.41 2kl4A16 ARG 22 HD3 0.17 0.01 0.02 -0.04 3.22 3.37 2kl4A16 THR 23 H 0.12 0.51 -0.14 -0.55 8.28 8.22 2kl4A16 THR 23 HA 0.36 0.01 0.52 -0.75 4.39 4.53 2kl4A16 THR 23 HB 0.09 0.09 0.17 -0.04 4.32 4.63 2kl4A16 THR 23 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 2kl4A16 GLU 24 H 0.13 0.36 -0.05 -0.55 8.60 8.49 2kl4A16 GLU 24 HA 0.21 0.02 0.43 -0.75 4.29 4.20 2kl4A16 GLU 24 HB2 0.09 0.10 0.11 -0.04 2.09 2.35 2kl4A16 GLU 24 HB3 0.12 -0.01 0.06 -0.04 1.99 2.12 2kl4A16 GLU 24 HG2 0.12 0.03 0.05 -0.04 2.34 2.50 2kl4A16 GLU 24 HG3 0.07 0.05 -0.03 -0.04 2.34 2.39 2kl4A16 GLU 25 H 0.18 0.46 -0.34 -0.55 8.60 8.35 2kl4A16 GLU 25 HA 0.17 0.03 0.48 -0.75 4.29 4.21 2kl4A16 GLU 25 HB2 0.23 0.21 0.18 -0.04 2.09 2.67 2kl4A16 GLU 25 HB3 0.12 -0.06 -0.04 -0.04 1.99 1.97 2kl4A16 GLU 25 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 2kl4A16 GLU 25 HG3 0.12 0.05 0.01 -0.04 2.34 2.47 2kl4A16 ILE 26 H 0.32 0.45 -0.07 -0.55 8.25 8.41 2kl4A16 ILE 26 HA 0.43 -0.02 0.27 -0.75 4.18 4.11 2kl4A16 ILE 26 HB 0.43 0.16 0.14 -0.04 1.89 2.57 2kl4A16 ILE 26 HG12 -0.31 -0.07 -0.02 -0.04 1.49 1.05 2kl4A16 ILE 26 HG13 0.24 -0.02 0.06 -0.04 1.21 1.45 2kl4A16 ILE 26 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.50 2kl4A16 ILE 26 HD13 0.23 0.01 -0.02 -0.04 0.88 1.06 2kl4A16 LEU 27 H 0.36 0.41 -0.35 -0.55 8.37 8.24 2kl4A16 LEU 27 HA 0.41 0.01 0.36 -0.75 4.35 4.37 2kl4A16 LEU 27 HB2 0.30 0.11 0.14 -0.04 1.64 2.15 2kl4A16 LEU 27 HB3 0.34 -0.02 -0.01 -0.04 1.64 1.91 2kl4A16 LEU 27 HG 0.44 0.06 -0.03 -0.04 1.64 2.07 2kl4A16 LEU 27 HD13 0.23 0.01 -0.09 -0.04 0.93 1.03 2kl4A16 LEU 27 HD23 -0.49 -0.02 -0.08 -0.04 0.89 0.26 2kl4A16 SER 28 H 0.32 0.50 -0.06 -0.55 8.46 8.68 2kl4A16 SER 28 HA 0.28 0.02 0.34 -0.75 4.49 4.38 2kl4A16 SER 28 HB2 0.22 0.17 0.19 -0.04 3.95 4.49 2kl4A16 SER 28 HB3 0.18 -0.02 0.00 -0.04 3.93 4.05 2kl4A16 TRP 29 H 0.35 0.62 -0.26 -0.55 7.97 8.13 2kl4A16 TRP 29 HA -0.09 0.01 0.34 -0.75 4.62 4.13 2kl4A16 TRP 29 HB2 -0.00 0.01 -0.01 -0.04 3.23 3.18 2kl4A16 TRP 29 HB3 0.09 0.08 0.09 -0.04 3.23 3.45 2kl4A16 TRP 29 HD1 -0.15 0.02 -0.03 -0.04 7.22 7.02 2kl4A16 TRP 29 HE1 -0.07 -0.01 -0.08 -0.04 10.20 10.00 2kl4A16 TRP 29 HE3 0.07 0.19 -0.04 -0.04 7.59 7.76 2kl4A16 TRP 29 HZ2 0.20 -0.03 -0.17 -0.04 7.44 7.40 2kl4A16 TRP 29 HZ3 0.20 0.02 -0.12 -0.04 7.13 7.18 2kl4A16 TRP 29 HH2 0.33 -0.00 -0.15 -0.04 7.19 7.32 2kl4A16 VAL 30 H 0.06 0.61 -0.13 -0.55 8.24 8.24 2kl4A16 VAL 30 HA -1.19 -0.03 0.40 -0.75 4.13 2.55 2kl4A16 VAL 30 HB -0.37 -0.05 0.02 -0.04 2.12 1.68 2kl4A16 VAL 30 HG13 -0.08 0.03 -0.03 -0.04 0.97 0.85 2kl4A16 VAL 30 HG23 -1.12 0.05 -0.21 -0.04 0.95 -0.36 2kl4A16 ALA 31 H -0.35 0.33 -0.18 -0.55 8.40 7.65 2kl4A16 ALA 31 HA -0.33 0.08 0.23 -0.75 4.34 3.57 2kl4A16 ALA 31 HB3 -0.71 0.03 0.05 -0.04 1.41 0.74 2kl4A16 ALA 32 H -0.35 0.26 -0.62 -0.55 8.40 7.14 2kl4A16 ALA 32 HA -0.20 0.11 0.74 -0.75 4.34 4.23 2kl4A16 ALA 32 HB3 -0.18 -0.01 0.03 -0.04 1.41 1.21 2kl4A16 THR 33 H -0.82 0.38 0.07 -0.55 8.28 7.36 2kl4A16 THR 33 HA -0.57 0.08 0.65 -0.75 4.39 3.81 2kl4A16 THR 33 HB -2.60 -0.04 0.07 -0.04 4.32 1.71 2kl4A16 THR 33 HG23 -0.77 -0.03 -0.03 -0.04 1.22 0.34 2kl4A16 PHE 34 H -0.88 0.72 0.14 -0.55 8.34 7.77 2kl4A16 PHE 34 HA -0.22 0.11 0.74 -0.75 4.62 4.50 2kl4A16 PHE 34 HB2 -0.39 -0.00 0.13 -0.04 3.15 2.85 2kl4A16 PHE 34 HB3 -0.24 -0.06 0.07 -0.04 3.06 2.79 2kl4A16 PHE 34 HD2 -0.34 0.06 -0.09 -0.04 7.28 6.87 2kl4A16 PHE 34 HE2 -0.37 -0.00 -0.09 -0.04 7.38 6.87 2kl4A16 PHE 34 HZ -0.29 -0.07 -0.05 -0.04 7.32 6.88 2kl4A16 PRO 35 HA -0.14 0.19 0.29 -0.51 4.44 4.27 2kl4A16 PRO 35 HB2 -0.07 -0.02 0.03 -0.04 2.28 2.17 2kl4A16 PRO 35 HB3 -0.12 0.24 0.09 -0.04 2.02 2.18 2kl4A16 PRO 35 HG2 -0.07 -0.06 -0.04 -0.04 2.03 1.82 2kl4A16 PRO 35 HG3 -0.11 0.07 -0.05 -0.04 2.03 1.90 2kl4A16 PRO 35 HD2 -0.12 0.13 -0.18 -0.04 3.68 3.47 2kl4A16 PRO 35 HD3 -0.24 0.16 -0.67 -0.04 3.65 2.86 2kl4A16 ASN 36 H -0.03 0.03 -0.50 -0.55 8.53 7.48 2kl4A16 ASN 36 HA -0.01 0.07 0.47 -0.75 4.76 4.54 2kl4A16 ASN 36 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.81 2kl4A16 ASN 36 HB3 -0.01 -0.04 -0.14 -0.04 2.79 2.55 2kl4A16 ASN 36 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 2kl4A16 ASN 36 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2kl4A16 LEU 37 H -0.04 0.50 -0.28 -0.55 8.37 8.00 2kl4A16 LEU 37 HA 0.02 -0.00 0.46 -0.75 4.35 4.07 2kl4A16 LEU 37 HB2 -0.17 0.17 -0.07 -0.04 1.64 1.53 2kl4A16 LEU 37 HB3 -0.02 -0.07 -0.21 -0.04 1.64 1.30 2kl4A16 LEU 37 HG -0.06 -0.03 -0.08 -0.04 1.64 1.43 2kl4A16 LEU 37 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 2kl4A16 LEU 37 HD23 -0.02 -0.02 -0.32 -0.04 0.89 0.49 2kl4A16 GLU 38 H 0.11 0.49 0.34 -0.55 8.60 9.00 2kl4A16 GLU 38 HA 0.12 0.22 0.78 -0.75 4.29 4.66 2kl4A16 GLU 38 HB2 0.09 -0.05 0.18 -0.04 2.09 2.26 2kl4A16 GLU 38 HB3 0.08 0.06 0.07 -0.04 1.99 2.16 2kl4A16 GLU 38 HG2 0.05 0.09 -0.21 -0.04 2.34 2.23 2kl4A16 GLU 38 HG3 0.05 -0.08 0.04 -0.04 2.34 2.30 2kl4A16 PRO 39 HA 0.54 0.12 0.53 -0.51 4.44 5.11 2kl4A16 PRO 39 HB2 -0.49 -0.04 0.02 -0.04 2.28 1.73 2kl4A16 PRO 39 HB3 0.19 0.03 0.09 -0.04 2.02 2.29 2kl4A16 PRO 39 HG2 -0.02 0.03 0.15 -0.04 2.03 2.15 2kl4A16 PRO 39 HG3 0.07 -0.09 0.13 -0.04 2.03 2.10 2kl4A16 PRO 39 HD2 0.09 0.11 0.26 -0.04 3.68 4.10 2kl4A16 PRO 39 HD3 0.19 0.23 0.20 -0.04 3.65 4.22 2kl4A16 GLN 40 H 0.16 0.37 0.09 -0.55 8.47 8.54 2kl4A16 GLN 40 HA -0.05 -0.01 0.36 -0.75 4.36 3.90 2kl4A16 GLN 40 HB2 0.08 0.07 -0.27 -0.04 2.15 1.98 2kl4A16 GLN 40 HB3 0.10 0.00 0.01 -0.04 2.02 2.09 2kl4A16 GLN 40 HG2 0.04 0.05 -0.07 -0.04 2.40 2.38 2kl4A16 GLN 40 HG3 0.02 0.00 0.11 -0.04 2.39 2.48 2kl4A16 GLN 40 HE21 0.06 0.02 -0.07 -0.04 6.97 6.94 2kl4A16 GLN 40 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2kl4A16 MET 41 H -0.09 0.09 0.11 -0.55 8.47 8.03 2kl4A16 MET 41 HA 0.14 0.11 0.81 -0.75 4.52 4.83 2kl4A16 MET 41 HB2 0.07 0.09 -0.05 -0.04 2.15 2.22 2kl4A16 MET 41 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 2kl4A16 MET 41 HG2 -0.02 -0.02 0.05 -0.04 2.63 2.60 2kl4A16 MET 41 HG3 0.02 -0.02 -0.23 -0.04 2.56 2.29 2kl4A16 MET 41 HE3 0.02 0.00 -0.37 -0.04 2.10 1.71 2kl4A16 LYS 42 H 0.09 0.72 0.40 -0.55 8.42 9.08 2kl4A16 LYS 42 HA 0.10 0.04 0.72 -0.75 4.32 4.43 2kl4A16 LYS 42 HB2 0.15 0.13 -0.32 -0.04 1.87 1.79 2kl4A16 LYS 42 HB3 0.24 0.03 -0.06 -0.04 1.79 1.96 2kl4A16 LYS 42 HG2 0.30 -0.00 -0.01 -0.04 1.46 1.71 2kl4A16 LYS 42 HG3 0.16 -0.13 0.14 -0.04 1.46 1.59 2kl4A16 LYS 42 HD2 0.09 0.06 -0.06 -0.04 1.69 1.75 2kl4A16 LYS 42 HD3 0.14 0.05 -0.07 -0.04 1.68 1.76 2kl4A16 LYS 42 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.06 2kl4A16 LYS 42 HE3 0.08 -0.04 0.02 -0.04 2.99 3.01 2kl4A16 TRP 43 H 0.13 0.17 0.15 -0.55 7.97 7.88 2kl4A16 TRP 43 HA 0.01 0.04 0.32 -0.75 4.62 4.24 2kl4A16 TRP 43 HB2 0.04 0.08 -0.26 -0.04 3.23 3.05 2kl4A16 TRP 43 HB3 0.02 0.04 0.21 -0.04 3.23 3.45 2kl4A16 TRP 43 HD1 0.03 -0.02 -0.01 -0.04 7.22 7.17 2kl4A16 TRP 43 HE1 -0.01 0.01 0.00 -0.04 10.20 10.16 2kl4A16 TRP 43 HE3 0.02 0.02 0.03 -0.04 7.59 7.61 2kl4A16 TRP 43 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.39 2kl4A16 TRP 43 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 2kl4A16 TRP 43 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2kl4A16 ASN 44 H 0.04 0.00 -0.34 -0.55 8.53 7.69 2kl4A16 ASN 44 HA 0.04 -0.01 0.18 -0.75 4.76 4.20 2kl4A16 ASN 44 HB2 0.02 -0.08 -0.17 -0.04 2.88 2.61 2kl4A16 ASN 44 HB3 0.10 0.16 0.18 -0.04 2.79 3.19 2kl4A16 ASN 44 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 2kl4A16 ASN 44 HD22 0.08 -0.00 0.03 -0.04 7.74 7.80 2kl4A16 THR 45 H 0.04 0.44 -0.45 -0.55 8.28 7.76 2kl4A16 THR 45 HA -0.63 0.09 0.84 -0.75 4.39 3.94 2kl4A16 THR 45 HB -0.15 0.23 0.14 -0.04 4.32 4.50 2kl4A16 THR 45 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2kl4A16 PRO 46 HA 0.12 0.02 0.71 -0.51 4.44 4.78 2kl4A16 PRO 46 HB2 -0.34 0.03 -0.04 -0.04 2.28 1.88 2kl4A16 PRO 46 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.92 2kl4A16 PRO 46 HG2 -0.32 0.10 0.06 -0.04 2.03 1.83 2kl4A16 PRO 46 HG3 -0.29 -0.04 0.03 -0.04 2.03 1.69 2kl4A16 PRO 46 HD2 -0.62 0.18 0.36 -0.04 3.68 3.56 2kl4A16 PRO 46 HD3 -1.15 0.07 0.14 -0.04 3.65 2.67 2kl4A16 MET 47 H 0.08 0.35 0.27 -0.55 8.47 8.63 2kl4A16 MET 47 HA -0.26 0.02 0.48 -0.75 4.52 4.01 2kl4A16 MET 47 HB2 -0.08 0.26 0.29 -0.04 2.15 2.59 2kl4A16 MET 47 HB3 -0.06 -0.04 0.18 -0.04 2.03 2.07 2kl4A16 MET 47 HG2 0.09 -0.05 0.01 -0.04 2.63 2.64 2kl4A16 MET 47 HG3 0.10 0.20 0.16 -0.04 2.56 2.98 2kl4A16 MET 47 HE3 0.14 0.05 -0.21 -0.04 2.10 2.04 2kl4A16 PHE 48 H 0.09 0.44 0.16 -0.55 8.34 8.47 2kl4A16 PHE 48 HA 0.23 0.19 0.90 -0.75 4.62 5.18 2kl4A16 PHE 48 HB2 0.02 -0.05 -0.19 -0.04 3.15 2.89 2kl4A16 PHE 48 HB3 0.13 0.11 -0.09 -0.04 3.06 3.17 2kl4A16 PHE 48 HD2 0.11 0.01 -0.22 -0.04 7.28 7.14 2kl4A16 PHE 48 HE2 -0.27 -0.00 -0.15 -0.04 7.38 6.92 2kl4A16 PHE 48 HZ -0.25 0.00 -0.16 -0.04 7.32 6.87 2kl4A16 SER 49 H 0.24 0.64 0.25 -0.55 8.46 9.04 2kl4A16 SER 49 HA 0.09 0.31 0.88 -0.75 4.49 5.01 2kl4A16 SER 49 HB2 0.09 -0.34 -0.21 -0.04 3.95 3.45 2kl4A16 SER 49 HB3 0.12 0.23 -0.24 -0.04 3.93 4.00 2kl4A16 ASN 50 H 0.03 0.15 -0.01 -0.55 8.53 8.15 2kl4A16 ASN 50 HA 0.01 0.25 0.68 -0.75 4.76 4.94 2kl4A16 ASN 50 HB2 -0.03 0.01 0.02 -0.04 2.88 2.84 2kl4A16 ASN 50 HB3 -0.01 -0.08 0.15 -0.04 2.79 2.81 2kl4A16 ASN 50 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.93 2kl4A16 ASN 50 HD22 -0.02 0.07 -0.05 -0.04 7.74 7.70 2kl4A16 GLN 51 H 0.03 0.48 0.29 -0.55 8.47 8.73 2kl4A16 GLN 51 HA 0.03 0.06 0.33 -0.75 4.36 4.03 2kl4A16 GLN 51 HB2 0.01 0.09 -0.10 -0.04 2.15 2.11 2kl4A16 GLN 51 HB3 0.02 -0.02 0.17 -0.04 2.02 2.15 2kl4A16 GLN 51 HG2 0.01 0.03 0.07 -0.04 2.40 2.47 2kl4A16 GLN 51 HG3 0.01 0.06 -0.03 -0.04 2.39 2.39 2kl4A16 GLN 51 HE21 0.00 0.01 -0.16 -0.04 6.97 6.78 2kl4A16 GLN 51 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 2kl4A16 GLY 52 H 0.06 0.05 -0.68 -0.55 8.43 7.31 2kl4A16 GLY 52 HA2 0.06 0.00 0.19 -0.51 4.01 3.75 2kl4A16 GLY 52 HA3 0.04 0.16 0.69 -0.51 4.01 4.40 2kl4A16 THR 53 H 0.05 0.40 -0.20 -0.55 8.28 7.98 2kl4A16 THR 53 HA 0.08 0.14 0.30 -0.75 4.39 4.16 2kl4A16 THR 53 HB 0.03 -0.12 0.12 -0.04 4.32 4.31 2kl4A16 THR 53 HG23 0.04 -0.01 0.09 -0.04 1.22 1.31 2kl4A16 PHE 54 H 0.18 0.14 0.15 -0.55 8.34 8.26 2kl4A16 PHE 54 HA 0.02 0.29 0.70 -0.75 4.62 4.88 2kl4A16 PHE 54 HB2 0.00 0.02 0.02 -0.04 3.15 3.15 2kl4A16 PHE 54 HB3 -0.02 -0.04 0.11 -0.04 3.06 3.07 2kl4A16 PHE 54 HD2 -0.01 0.00 0.03 -0.04 7.28 7.26 2kl4A16 PHE 54 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.27 2kl4A16 PHE 54 HZ -0.12 -0.01 -0.03 -0.04 7.32 7.11 2kl4A16 ILE 55 H -0.00 0.02 -0.16 -0.55 8.25 7.55 2kl4A16 ILE 55 HA -0.09 0.07 0.12 -0.75 4.18 3.53 2kl4A16 ILE 55 HB -0.07 0.00 0.05 -0.04 1.89 1.82 2kl4A16 ILE 55 HG12 -0.02 0.01 -0.00 -0.04 1.49 1.44 2kl4A16 ILE 55 HG13 0.00 -0.14 0.06 -0.04 1.21 1.09 2kl4A16 ILE 55 HG23 -0.11 -0.02 0.08 -0.04 0.93 0.83 2kl4A16 ILE 55 HD13 -0.04 0.03 -0.02 -0.04 0.88 0.80 2kl4A16 ILE 56 H -0.26 0.32 -0.48 -0.55 8.25 7.28 2kl4A16 ILE 56 HA -0.17 0.16 0.65 -0.75 4.18 4.08 2kl4A16 ILE 56 HB -0.09 0.11 0.08 -0.04 1.89 1.94 2kl4A16 ILE 56 HG12 0.25 -0.08 -0.17 -0.04 1.49 1.45 2kl4A16 ILE 56 HG13 -0.04 0.12 0.14 -0.04 1.21 1.39 2kl4A16 ILE 56 HG23 0.12 -0.08 -0.21 -0.04 0.93 0.73 2kl4A16 ILE 56 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 2kl4A16 GLY 57 H -0.15 0.51 0.34 -0.55 8.43 8.59 2kl4A16 GLY 57 HA2 -0.09 0.01 0.53 -0.51 4.01 3.95 2kl4A16 GLY 57 HA3 -0.18 0.06 0.49 -0.51 4.01 3.87 2kl4A16 PHE 58 H 0.16 0.66 0.38 -0.55 8.34 8.99 2kl4A16 PHE 58 HA -0.12 0.21 0.67 -0.75 4.62 4.62 2kl4A16 PHE 58 HB2 -0.09 0.10 0.25 -0.04 3.15 3.37 2kl4A16 PHE 58 HB3 -0.09 -0.05 -0.04 -0.04 3.06 2.83 2kl4A16 PHE 58 HD2 -0.12 0.10 -0.04 -0.04 7.28 7.18 2kl4A16 PHE 58 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.16 2kl4A16 PHE 58 HZ 0.10 0.10 -0.03 -0.04 7.32 7.45 2kl4A16 SER 59 H -0.22 0.26 0.27 -0.55 8.46 8.22 2kl4A16 SER 59 HA -0.31 -0.02 0.51 -0.75 4.49 3.92 2kl4A16 SER 59 HB2 -0.16 0.11 0.31 -0.04 3.95 4.17 2kl4A16 SER 59 HB3 -0.06 -0.06 -0.28 -0.04 3.93 3.50 2kl4A16 THR 60 H 0.22 0.12 0.19 -0.55 8.28 8.26 2kl4A16 THR 60 HA 0.33 0.04 0.62 -0.75 4.39 4.62 2kl4A16 THR 60 HB 0.41 0.08 0.09 -0.04 4.32 4.85 2kl4A16 THR 60 HG23 0.20 -0.00 0.06 -0.04 1.22 1.44 2kl4A16 SER 61 H 0.15 0.62 0.48 -0.55 8.46 9.17 2kl4A16 SER 61 HA -0.04 0.18 0.79 -0.75 4.49 4.66 2kl4A16 SER 61 HB2 -0.98 -0.12 -0.15 -0.04 3.95 2.66 2kl4A16 SER 61 HB3 -0.47 -0.02 0.03 -0.04 3.93 3.42 2kl4A16 LYS 62 H -0.10 0.20 0.12 -0.55 8.42 8.09 2kl4A16 LYS 62 HA 0.17 0.08 0.14 -0.75 4.32 3.95 2kl4A16 LYS 62 HB2 0.04 -0.01 0.13 -0.04 1.87 2.00 2kl4A16 LYS 62 HB3 0.11 0.04 -0.03 -0.04 1.79 1.87 2kl4A16 LYS 62 HG2 0.08 0.01 0.04 -0.04 1.46 1.56 2kl4A16 LYS 62 HG3 0.14 0.02 0.12 -0.04 1.46 1.69 2kl4A16 LYS 62 HD2 0.06 0.02 0.02 -0.04 1.69 1.74 2kl4A16 LYS 62 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.68 2kl4A16 LYS 62 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2kl4A16 LYS 62 HE3 0.05 -0.02 0.04 -0.04 2.99 3.01 2kl4A16 HIS 63 H -0.10 -0.05 -0.49 -0.55 8.41 7.22 2kl4A16 HIS 63 HA 0.23 0.11 0.46 -0.75 4.63 4.68 2kl4A16 HIS 63 HB2 0.16 -0.02 -0.23 -0.04 3.26 3.13 2kl4A16 HIS 63 HB3 0.20 -0.02 0.02 -0.04 3.20 3.36 2kl4A16 HIS 63 HD2 0.13 0.25 0.22 -0.04 6.97 7.53 2kl4A16 HIS 63 HE1 0.04 -0.01 0.05 -0.04 7.75 7.79 2kl4A16 HIS 64 H -0.28 0.41 0.08 -0.55 8.41 8.08 2kl4A16 HIS 64 HA -0.98 0.04 0.71 -0.75 4.63 3.65 2kl4A16 HIS 64 HB2 -0.30 0.16 0.08 -0.04 3.26 3.17 2kl4A16 HIS 64 HB3 -0.20 0.04 -0.17 -0.04 3.20 2.82 2kl4A16 HIS 64 HD2 0.05 0.01 -0.28 -0.04 6.97 6.70 2kl4A16 HIS 64 HE1 -0.02 0.04 -0.11 -0.04 7.75 7.62 2kl4A16 LEU 65 H -0.52 0.73 0.36 -0.55 8.37 8.40 2kl4A16 LEU 65 HA -0.36 0.11 0.82 -0.75 4.35 4.17 2kl4A16 LEU 65 HB2 -1.34 0.00 -0.09 -0.04 1.64 0.18 2kl4A16 LEU 65 HB3 -0.56 0.06 0.01 -0.04 1.64 1.10 2kl4A16 LEU 65 HG -0.00 0.00 -0.09 -0.04 1.64 1.50 2kl4A16 LEU 65 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.68 2kl4A16 LEU 65 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.53 2kl4A16 SER 66 H -0.12 0.42 0.21 -0.55 8.46 8.42 2kl4A16 SER 66 HA -0.10 0.22 0.78 -0.75 4.49 4.63 2kl4A16 SER 66 HB2 -0.07 0.02 -0.14 -0.04 3.95 3.71 2kl4A16 SER 66 HB3 -0.01 -0.04 -0.16 -0.04 3.93 3.68 2kl4A16 VAL 67 H -0.33 0.40 0.27 -0.55 8.24 8.02 2kl4A16 VAL 67 HA -0.11 0.32 1.01 -0.75 4.13 4.60 2kl4A16 VAL 67 HB 0.10 0.01 -0.19 -0.04 2.12 2.00 2kl4A16 VAL 67 HG13 -0.17 0.00 -0.08 -0.04 0.97 0.69 2kl4A16 VAL 67 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.63 2kl4A16 SER 68 H -0.25 0.60 0.34 -0.55 8.46 8.61 2kl4A16 SER 68 HA -0.48 0.00 0.24 -0.75 4.49 3.50 2kl4A16 SER 68 HB2 -0.33 -0.07 0.02 -0.04 3.95 3.53 2kl4A16 SER 68 HB3 -0.21 0.13 -0.04 -0.04 3.93 3.77 2kl4A16 PRO 69 HA -0.15 0.30 0.80 -0.51 4.44 4.89 2kl4A16 PRO 69 HB2 -0.13 0.01 0.08 -0.04 2.28 2.20 2kl4A16 PRO 69 HB3 -0.16 0.08 0.14 -0.04 2.02 2.05 2kl4A16 PRO 69 HG2 -0.07 -0.33 0.08 -0.04 2.03 1.67 2kl4A16 PRO 69 HG3 -0.15 0.03 -0.07 -0.04 2.03 1.79 2kl4A16 PRO 69 HD2 -0.01 0.06 0.04 -0.04 3.68 3.73 2kl4A16 PRO 69 HD3 -0.03 0.19 -0.07 -0.04 3.65 3.70 2kl4A16 GLU 70 H -0.06 -0.05 -0.15 -0.55 8.60 7.79 2kl4A16 GLU 70 HA -0.03 0.28 0.60 -0.75 4.29 4.38 2kl4A16 GLU 70 HB2 -0.02 -0.30 0.16 -0.04 2.09 1.89 2kl4A16 GLU 70 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 2kl4A16 GLU 70 HG2 0.02 0.20 -0.08 -0.04 2.34 2.45 2kl4A16 GLU 70 HG3 -0.05 -0.01 -0.40 -0.04 2.34 1.84 2kl4A16 GLU 71 H 0.01 -0.03 0.20 -0.55 8.60 8.23 2kl4A16 GLU 71 HA 0.03 0.25 0.70 -0.75 4.29 4.52 2kl4A16 GLU 71 HB2 0.03 0.04 -0.02 -0.04 2.09 2.11 2kl4A16 GLU 71 HB3 0.02 0.21 -0.18 -0.04 1.99 2.00 2kl4A16 GLU 71 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.23 2kl4A16 GLU 71 HG3 0.03 -0.11 0.02 -0.04 2.34 2.23 2kl4A16 ILE 72 H 0.05 0.12 0.20 -0.55 8.25 8.07 2kl4A16 ILE 72 HA 0.14 0.15 0.54 -0.75 4.18 4.24 2kl4A16 ILE 72 HB 0.10 0.09 0.18 -0.04 1.89 2.22 2kl4A16 ILE 72 HG12 0.45 -0.05 0.02 -0.04 1.49 1.87 2kl4A16 ILE 72 HG13 0.18 -0.01 0.16 -0.04 1.21 1.50 2kl4A16 ILE 72 HG23 0.13 0.01 0.08 -0.04 0.93 1.10 2kl4A16 ILE 72 HD13 0.25 0.05 0.03 -0.04 0.88 1.17 2kl4A16 GLY 73 H 0.07 0.10 -0.10 -0.55 8.43 7.95 2kl4A16 GLY 73 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 2kl4A16 GLY 73 HA3 -0.01 0.10 0.21 -0.51 4.01 3.80 2kl4A16 ILE 74 H 0.14 0.26 -0.98 -0.55 8.25 7.12 2kl4A16 ILE 74 HA 0.19 0.14 0.61 -0.75 4.18 4.37 2kl4A16 ILE 74 HB 0.07 0.12 -0.07 -0.04 1.89 1.97 2kl4A16 ILE 74 HG12 0.06 -0.25 -0.40 -0.04 1.49 0.86 2kl4A16 ILE 74 HG13 0.01 0.11 -0.38 -0.04 1.21 0.91 2kl4A16 ILE 74 HG23 0.10 -0.03 -0.00 -0.04 0.93 0.96 2kl4A16 ILE 74 HD13 0.15 0.01 -0.46 -0.04 0.88 0.54 2kl4A16 SER 75 H 0.16 0.18 -0.04 -0.55 8.46 8.22 2kl4A16 SER 75 HA 0.07 0.26 0.95 -0.75 4.49 5.02 2kl4A16 SER 75 HB2 0.08 -0.10 0.15 -0.04 3.95 4.04 2kl4A16 SER 75 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 2kl4A16 GLN 76 H 0.17 0.51 0.35 -0.55 8.47 8.95 2kl4A16 GLN 76 HA -0.03 0.16 0.60 -0.75 4.36 4.33 2kl4A16 GLN 76 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 2kl4A16 GLN 76 HB3 0.13 0.02 0.24 -0.04 2.02 2.37 2kl4A16 GLN 76 HG2 -0.32 0.02 -0.00 -0.04 2.40 2.06 2kl4A16 GLN 76 HG3 -1.05 -0.03 -0.12 -0.04 2.39 1.15 2kl4A16 GLN 76 HE21 -0.10 0.00 0.03 -0.04 6.97 6.86 2kl4A16 GLN 76 HE22 -0.14 0.02 0.02 -0.04 7.69 7.55 2kl4A16 PHE 77 H 0.42 0.27 0.08 -0.55 8.34 8.56 2kl4A16 PHE 77 HA -0.03 0.08 0.32 -0.75 4.62 4.24 2kl4A16 PHE 77 HB2 -0.00 0.18 0.03 -0.04 3.15 3.32 2kl4A16 PHE 77 HB3 -0.07 -0.00 0.11 -0.04 3.06 3.06 2kl4A16 PHE 77 HD2 0.02 0.06 -0.07 -0.04 7.28 7.24 2kl4A16 PHE 77 HE2 0.13 0.01 -0.11 -0.04 7.38 7.37 2kl4A16 PHE 77 HZ 0.25 0.08 -0.11 -0.04 7.32 7.50 2kl4A16 ALA 78 H 0.10 0.14 -1.30 -0.55 8.40 6.79 2kl4A16 ALA 78 HA 0.07 0.08 0.14 -0.75 4.34 3.87 2kl4A16 ALA 78 HB3 0.06 0.04 -0.31 -0.04 1.41 1.16 2kl4A16 ASP 79 H 0.01 0.23 -0.37 -0.55 8.40 7.73 2kl4A16 ASP 79 HA 0.01 0.14 0.51 -0.75 4.63 4.54 2kl4A16 ASP 79 HB2 -0.01 0.10 0.09 -0.04 2.71 2.84 2kl4A16 ASP 79 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 2kl4A16 ALA 80 H -0.00 0.12 -0.08 -0.55 8.40 7.89 2kl4A16 ALA 80 HA 0.00 0.07 0.36 -0.75 4.34 4.02 2kl4A16 ALA 80 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2kl4A16 ILE 81 H -0.00 0.44 -0.22 -0.55 8.25 7.92 2kl4A16 ILE 81 HA 0.04 -0.01 0.51 -0.75 4.18 3.97 2kl4A16 ILE 81 HB -0.01 0.08 0.06 -0.04 1.89 1.98 2kl4A16 ILE 81 HG12 -0.54 -0.08 0.00 -0.04 1.49 0.83 2kl4A16 ILE 81 HG13 -0.18 -0.01 0.00 -0.04 1.21 0.98 2kl4A16 ILE 81 HG23 0.01 0.05 -0.07 -0.04 0.93 0.88 2kl4A16 ILE 81 HD13 -0.21 -0.04 -0.15 -0.04 0.88 0.44 2kl4A16 ALA 82 H 0.03 0.33 -0.29 -0.55 8.40 7.92 2kl4A16 ALA 82 HA 0.04 0.19 0.36 -0.75 4.34 4.17 2kl4A16 ALA 82 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 2kl4A16 GLN 83 H 0.01 0.69 -0.01 -0.55 8.47 8.62 2kl4A16 GLN 83 HA -0.01 0.02 0.33 -0.75 4.36 3.95 2kl4A16 GLN 83 HB2 0.02 0.07 0.08 -0.04 2.15 2.27 2kl4A16 GLN 83 HB3 0.01 -0.03 0.00 -0.04 2.02 1.95 2kl4A16 GLN 83 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 2kl4A16 GLN 83 HG3 -0.00 0.06 0.05 -0.04 2.39 2.46 2kl4A16 GLN 83 HE21 -0.01 -0.01 -0.17 -0.04 6.97 6.74 2kl4A16 GLN 83 HE22 -0.01 -0.05 -0.11 -0.04 7.69 7.48 2kl4A16 ALA 84 H 0.04 0.28 -0.55 -0.55 8.40 7.62 2kl4A16 ALA 84 HA -0.03 0.03 0.61 -0.75 4.34 4.21 2kl4A16 ALA 84 HB3 0.17 0.02 0.13 -0.04 1.41 1.69 2kl4A16 GLY 85 H -0.10 0.41 -0.23 -0.55 8.43 7.96 2kl4A16 GLY 85 HA2 -0.13 0.04 0.26 -0.51 4.01 3.67 2kl4A16 GLY 85 HA3 -0.28 0.09 0.77 -0.51 4.01 4.09 2kl4A16 TYR 86 H -0.05 0.34 0.17 -0.55 8.29 8.21 2kl4A16 TYR 86 HA -0.01 0.12 0.78 -0.75 4.56 4.68 2kl4A16 TYR 86 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 2kl4A16 TYR 86 HB3 0.01 0.08 0.09 -0.04 2.98 3.12 2kl4A16 TYR 86 HD2 0.01 0.03 0.06 -0.04 7.15 7.21 2kl4A16 TYR 86 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.73 2kl4A16 SER 87 H 0.08 0.20 0.17 -0.55 8.46 8.36 2kl4A16 SER 87 HA 0.05 0.11 0.20 -0.75 4.49 4.09 2kl4A16 SER 87 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 2kl4A16 SER 87 HB3 0.02 0.06 0.16 -0.04 3.93 4.12 2kl4A16 ALA 88 H 0.12 0.02 -0.49 -0.55 8.40 7.51 2kl4A16 ALA 88 HA 0.15 -0.13 0.43 -0.75 4.34 4.03 2kl4A16 ALA 88 HB3 0.11 0.04 0.18 -0.04 1.41 1.71 2kl4A16 THR 89 H 0.07 0.33 0.36 -0.55 8.28 8.50 2kl4A16 THR 89 HA 0.02 0.19 0.36 -0.75 4.39 4.21 2kl4A16 THR 89 HB 0.01 -0.05 0.21 -0.04 4.32 4.44 2kl4A16 THR 89 HG23 0.00 0.01 -0.18 -0.04 1.22 1.02 2kl4A16 LYS 90 H 0.01 0.16 0.14 -0.55 8.42 8.17 2kl4A16 LYS 90 HA 0.02 0.18 0.64 -0.75 4.32 4.41 2kl4A16 LYS 90 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 2kl4A16 LYS 90 HB3 0.00 0.02 0.03 -0.04 1.79 1.81 2kl4A16 LYS 90 HG2 0.01 0.03 0.06 -0.04 1.46 1.53 2kl4A16 LYS 90 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 2kl4A16 LYS 90 HD2 0.01 0.03 0.14 -0.04 1.69 1.82 2kl4A16 LYS 90 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2kl4A16 LYS 90 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2kl4A16 LYS 90 HE3 0.00 0.02 0.09 -0.04 2.99 3.06 2kl4A16 GLY 91 H 0.00 -0.15 -0.37 -0.55 8.43 7.37 2kl4A16 GLY 91 HA2 -0.01 0.14 0.52 -0.51 4.01 4.15 2kl4A16 GLY 91 HA3 -0.02 0.03 0.18 -0.51 4.01 3.69 2kl4A16 LEU 92 H -0.03 -0.00 0.11 -0.55 8.37 7.90 2kl4A16 LEU 92 HA -0.30 0.24 0.35 -0.75 4.35 3.89 2kl4A16 LEU 92 HB2 -0.22 -0.08 -0.11 -0.04 1.64 1.20 2kl4A16 LEU 92 HB3 -0.16 0.17 -0.26 -0.04 1.64 1.36 2kl4A16 LEU 92 HG -0.05 -0.16 -0.21 -0.04 1.64 1.18 2kl4A16 LEU 92 HD13 -0.04 -0.02 -0.34 -0.04 0.93 0.49 2kl4A16 LEU 92 HD23 -0.05 0.03 -0.23 -0.04 0.89 0.60 2kl4A16 PHE 93 H -0.73 0.69 0.30 -0.55 8.34 8.04 2kl4A16 PHE 93 HA -0.04 0.03 0.76 -0.75 4.62 4.61 2kl4A16 PHE 93 HB2 -0.12 0.08 -0.01 -0.04 3.15 3.06 2kl4A16 PHE 93 HB3 -0.03 0.02 0.13 -0.04 3.06 3.14 2kl4A16 PHE 93 HD2 -0.11 0.00 -0.11 -0.04 7.28 7.02 2kl4A16 PHE 93 HE2 -0.12 -0.05 -0.13 -0.04 7.38 7.05 2kl4A16 PHE 93 HZ -0.11 -0.05 -0.13 -0.04 7.32 6.98 2kl4A16 ARG 94 H 0.05 0.13 0.03 -0.55 8.46 8.12 2kl4A16 ARG 94 HA -0.04 0.32 0.82 -0.75 4.34 4.69 2kl4A16 ARG 94 HB2 -0.06 -0.02 0.00 -0.04 1.90 1.78 2kl4A16 ARG 94 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.75 2kl4A16 ARG 94 HG2 -0.14 0.09 -0.08 -0.04 1.67 1.49 2kl4A16 ARG 94 HG3 -0.54 -0.04 -0.11 -0.04 1.67 0.93 2kl4A16 ARG 94 HD2 -0.04 -0.01 -0.48 -0.04 3.22 2.65 2kl4A16 ARG 94 HD3 -0.17 -0.02 -0.34 -0.04 3.22 2.65 2kl4A16 ILE 95 H -0.14 0.59 0.36 -0.55 8.25 8.51 2kl4A16 ILE 95 HA -0.09 0.17 0.70 -0.75 4.18 4.20 2kl4A16 ILE 95 HB -0.24 -0.07 -0.00 -0.04 1.89 1.54 2kl4A16 ILE 95 HG12 -0.12 0.04 -0.31 -0.04 1.49 1.06 2kl4A16 ILE 95 HG13 -0.22 -0.10 -0.08 -0.04 1.21 0.77 2kl4A16 ILE 95 HG23 -0.16 0.05 -0.14 -0.04 0.93 0.64 2kl4A16 ILE 95 HD13 -0.72 0.03 -0.09 -0.04 0.88 0.07 2kl4A16 PRO 96 HA -0.14 0.13 0.70 -0.51 4.44 4.62 2kl4A16 PRO 96 HB2 0.01 -0.16 0.12 -0.04 2.28 2.22 2kl4A16 PRO 96 HB3 0.00 0.07 0.15 -0.04 2.02 2.20 2kl4A16 PRO 96 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 2kl4A16 PRO 96 HG3 0.06 0.08 0.07 -0.04 2.03 2.19 2kl4A16 PRO 96 HD2 0.15 0.19 0.15 -0.04 3.68 4.13 2kl4A16 PRO 96 HD3 0.09 0.14 0.10 -0.04 3.65 3.94 2kl4A16 TRP 97 H -0.13 0.32 0.20 -0.55 7.97 7.82 2kl4A16 TRP 97 HA -0.04 0.13 0.54 -0.75 4.62 4.49 2kl4A16 TRP 97 HB2 -0.47 -0.00 0.03 -0.04 3.23 2.74 2kl4A16 TRP 97 HB3 -0.33 0.02 -0.06 -0.04 3.23 2.81 2kl4A16 TRP 97 HD1 -0.49 0.01 -0.24 -0.04 7.22 6.46 2kl4A16 TRP 97 HE1 -0.12 0.32 0.07 -0.04 10.20 10.43 2kl4A16 TRP 97 HE3 0.03 0.06 0.01 -0.04 7.59 7.65 2kl4A16 TRP 97 HZ2 -0.05 -0.14 0.14 -0.04 7.44 7.35 2kl4A16 TRP 97 HZ3 0.04 -0.04 -0.10 -0.04 7.13 6.99 2kl4A16 TRP 97 HH2 -0.04 -0.06 -0.04 -0.04 7.19 7.01 2kl4A16 ASN 98 H 0.07 -0.01 -0.06 -0.55 8.53 7.98 2kl4A16 ASN 98 HA 0.11 0.08 0.39 -0.75 4.76 4.58 2kl4A16 ASN 98 HB2 0.04 -0.03 0.10 -0.04 2.88 2.95 2kl4A16 ASN 98 HB3 0.05 -0.06 0.10 -0.04 2.79 2.84 2kl4A16 ASN 98 HD21 0.04 0.04 -0.45 -0.04 7.03 6.63 2kl4A16 ASN 98 HD22 0.04 -0.02 -0.11 -0.04 7.74 7.61 2kl4A16 ASP 99 H 0.06 -0.07 -0.12 -0.55 8.40 7.72 2kl4A16 ASP 99 HA 0.06 0.08 0.41 -0.75 4.63 4.42 2kl4A16 ASP 99 HB2 0.05 -0.12 0.10 -0.04 2.71 2.69 2kl4A16 ASP 99 HB3 0.10 0.09 -0.02 -0.04 2.70 2.84 2kl4A16 PRO 100 HA 0.09 0.13 0.28 -0.51 4.44 4.43 2kl4A16 PRO 100 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 2kl4A16 PRO 100 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 2kl4A16 PRO 100 HG2 0.06 0.01 -0.05 -0.04 2.03 2.00 2kl4A16 PRO 100 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2kl4A16 PRO 100 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 2kl4A16 PRO 100 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 2kl4A16 VAL 101 H 0.06 0.14 0.16 -0.55 8.24 8.04 2kl4A16 VAL 101 HA -0.22 0.14 0.69 -0.75 4.13 3.98 2kl4A16 VAL 101 HB -0.51 -0.04 0.09 -0.04 2.12 1.63 2kl4A16 VAL 101 HG13 -0.55 -0.02 -0.23 -0.04 0.97 0.13 2kl4A16 VAL 101 HG23 -0.13 0.04 -0.08 -0.04 0.95 0.75 2kl4A16 HIS 102 H -0.15 0.25 0.03 -0.55 8.41 8.00 2kl4A16 HIS 102 HA 0.02 0.14 0.62 -0.75 4.63 4.65 2kl4A16 HIS 102 HB2 -0.03 0.14 0.12 -0.04 3.26 3.46 2kl4A16 HIS 102 HB3 -0.18 -0.04 0.20 -0.04 3.20 3.13 2kl4A16 HIS 102 HD2 0.22 0.07 0.05 -0.04 6.97 7.27 2kl4A16 HIS 102 HE1 0.05 0.03 -0.02 -0.04 7.75 7.76 2kl4A16 TYR 103 H 0.17 0.51 0.00 -0.55 8.29 8.43 2kl4A16 TYR 103 HA -0.36 0.08 0.33 -0.75 4.56 3.86 2kl4A16 TYR 103 HB2 -0.21 -0.00 0.10 -0.04 3.06 2.90 2kl4A16 TYR 103 HB3 -0.68 0.04 -0.06 -0.04 2.98 2.25 2kl4A16 TYR 103 HD2 -1.75 0.08 0.03 -0.04 7.15 5.48 2kl4A16 TYR 103 HE2 -0.36 -0.01 -0.02 -0.04 6.85 6.42 2kl4A16 GLU 104 H 0.24 0.14 -0.15 -0.55 8.60 8.28 2kl4A16 GLU 104 HA 0.27 0.11 0.24 -0.75 4.29 4.17 2kl4A16 GLU 104 HB2 0.18 0.03 0.07 -0.04 2.09 2.34 2kl4A16 GLU 104 HB3 0.18 0.01 0.02 -0.04 1.99 2.16 2kl4A16 GLU 104 HG2 0.09 0.01 -0.07 -0.04 2.34 2.32 2kl4A16 GLU 104 HG3 0.14 0.02 0.05 -0.04 2.34 2.51 2kl4A16 LEU 105 H -0.04 0.15 -0.54 -0.55 8.37 7.40 2kl4A16 LEU 105 HA -0.09 0.10 0.57 -0.75 4.35 4.17 2kl4A16 LEU 105 HB2 -0.72 -0.03 0.07 -0.04 1.64 0.92 2kl4A16 LEU 105 HB3 -0.37 0.08 0.04 -0.04 1.64 1.35 2kl4A16 LEU 105 HG -0.35 0.06 -0.11 -0.04 1.64 1.20 2kl4A16 LEU 105 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 2kl4A16 LEU 105 HD23 -0.38 -0.00 -0.08 -0.04 0.89 0.39 2kl4A16 LEU 106 H -0.06 0.44 -0.02 -0.55 8.37 8.18 2kl4A16 LEU 106 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 2kl4A16 LEU 106 HB2 0.34 -0.02 0.00 -0.04 1.64 1.92 2kl4A16 LEU 106 HB3 0.08 0.06 0.07 -0.04 1.64 1.80 2kl4A16 LEU 106 HG 0.23 0.13 -0.02 -0.04 1.64 1.93 2kl4A16 LEU 106 HD13 0.28 -0.00 -0.18 -0.04 0.93 0.98 2kl4A16 LEU 106 HD23 -0.24 -0.01 -0.16 -0.04 0.89 0.44 2kl4A16 LYS 107 H 0.29 0.41 -0.45 -0.55 8.42 8.11 2kl4A16 LYS 107 HA 0.21 0.04 0.48 -0.75 4.32 4.29 2kl4A16 LYS 107 HB2 0.84 0.03 -0.01 -0.04 1.87 2.70 2kl4A16 LYS 107 HB3 0.34 0.08 0.05 -0.04 1.79 2.22 2kl4A16 LYS 107 HG2 0.24 -0.01 -0.21 -0.04 1.46 1.43 2kl4A16 LYS 107 HG3 0.46 0.01 -0.06 -0.04 1.46 1.83 2kl4A16 LYS 107 HD2 0.41 -0.06 -0.08 -0.04 1.69 1.92 2kl4A16 LYS 107 HD3 0.21 0.00 -0.01 -0.04 1.68 1.83 2kl4A16 LYS 107 HE2 0.11 0.03 -0.03 -0.04 2.99 3.05 2kl4A16 LYS 107 HE3 0.09 0.01 -0.05 -0.04 2.99 3.00 2kl4A16 GLN 108 H 0.06 0.41 -0.08 -0.55 8.47 8.30 2kl4A16 GLN 108 HA 0.07 0.04 0.32 -0.75 4.36 4.04 2kl4A16 GLN 108 HB2 0.13 0.03 0.16 -0.04 2.15 2.43 2kl4A16 GLN 108 HB3 0.24 -0.04 0.04 -0.04 2.02 2.22 2kl4A16 GLN 108 HG2 0.10 -0.03 0.08 -0.04 2.40 2.52 2kl4A16 GLN 108 HG3 0.09 0.32 0.25 -0.04 2.39 3.00 2kl4A16 GLN 108 HE21 0.05 0.09 -0.02 -0.04 6.97 7.05 2kl4A16 GLN 108 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 2kl4A16 MET 109 H -0.37 0.40 -0.16 -0.55 8.47 7.79 2kl4A16 MET 109 HA -0.46 0.01 0.34 -0.75 4.52 3.66 2kl4A16 MET 109 HB2 -0.63 -0.16 0.05 -0.04 2.15 1.37 2kl4A16 MET 109 HB3 -2.05 -0.01 0.07 -0.04 2.03 0.00 2kl4A16 MET 109 HG2 -0.32 0.15 0.00 -0.04 2.63 2.42 2kl4A16 MET 109 HG3 -0.23 0.11 -0.05 -0.04 2.56 2.35 2kl4A16 MET 109 HE3 -0.39 0.02 -0.12 -0.04 2.10 1.57 2kl4A16 ILE 110 H -0.28 0.36 -0.31 -0.55 8.25 7.47 2kl4A16 ILE 110 HA -0.25 0.06 0.70 -0.75 4.18 3.95 2kl4A16 ILE 110 HB -0.34 0.04 0.13 -0.04 1.89 1.69 2kl4A16 ILE 110 HG12 -0.26 0.04 0.12 -0.04 1.49 1.35 2kl4A16 ILE 110 HG13 -0.34 0.02 0.02 -0.04 1.21 0.87 2kl4A16 ILE 110 HG23 -1.25 0.04 0.10 -0.04 0.93 -0.22 2kl4A16 ILE 110 HD13 -0.49 -0.02 -0.15 -0.04 0.88 0.18 2kl4A16 GLU 111 H -0.28 0.55 -0.00 -0.55 8.60 8.31 2kl4A16 GLU 111 HA -0.12 0.03 0.36 -0.75 4.29 3.81 2kl4A16 GLU 111 HB2 0.02 0.07 0.16 -0.04 2.09 2.29 2kl4A16 GLU 111 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 2kl4A16 GLU 111 HG2 -0.25 -0.06 0.04 -0.04 2.34 2.04 2kl4A16 GLU 111 HG3 0.15 0.00 -0.03 -0.04 2.34 2.42 2kl4A16 PHE 112 H 0.13 0.65 -0.07 -0.55 8.34 8.49 2kl4A16 PHE 112 HA 0.02 0.03 0.39 -0.75 4.62 4.30 2kl4A16 PHE 112 HB2 0.12 0.00 0.08 -0.04 3.15 3.31 2kl4A16 PHE 112 HB3 0.11 0.03 0.11 -0.04 3.06 3.27 2kl4A16 PHE 112 HD2 0.22 -0.03 -0.02 -0.04 7.28 7.40 2kl4A16 PHE 112 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 2kl4A16 PHE 112 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 2kl4A16 ASN 113 H -0.13 0.37 -0.31 -0.55 8.53 7.91 2kl4A16 ASN 113 HA -0.49 -0.01 0.33 -0.75 4.76 3.83 2kl4A16 ASN 113 HB2 -0.20 0.08 0.23 -0.04 2.88 2.95 2kl4A16 ASN 113 HB3 -0.17 0.13 0.19 -0.04 2.79 2.90 2kl4A16 ASN 113 HD21 -0.13 -0.10 0.07 -0.04 7.03 6.84 2kl4A16 ASN 113 HD22 -0.09 -0.04 0.02 -0.04 7.74 7.59 2kl4A16 ILE 114 H -0.12 0.49 -0.20 -0.55 8.25 7.86 2kl4A16 ILE 114 HA -0.07 0.02 0.41 -0.75 4.18 3.78 2kl4A16 ILE 114 HB -0.06 0.16 0.19 -0.04 1.89 2.14 2kl4A16 ILE 114 HG12 -0.07 -0.05 -0.00 -0.04 1.49 1.32 2kl4A16 ILE 114 HG13 -0.13 0.11 0.05 -0.04 1.21 1.20 2kl4A16 ILE 114 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 2kl4A16 ILE 114 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.63 2kl4A16 GLN 115 H 0.00 0.58 -0.04 -0.55 8.47 8.46 2kl4A16 GLN 115 HA 0.01 0.04 0.42 -0.75 4.36 4.07 2kl4A16 GLN 115 HB2 0.06 -0.06 0.16 -0.04 2.15 2.27 2kl4A16 GLN 115 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 2kl4A16 GLN 115 HG2 0.18 0.12 0.13 -0.04 2.40 2.80 2kl4A16 GLN 115 HG3 0.24 0.01 -0.15 -0.04 2.39 2.45 2kl4A16 GLN 115 HE21 0.10 -0.00 -0.00 -0.04 6.97 7.02 2kl4A16 GLN 115 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 2kl4A16 ASP 116 H -0.10 0.34 -0.76 -0.55 8.40 7.33 2kl4A16 ASP 116 HA 0.01 0.05 0.70 -0.75 4.63 4.63 2kl4A16 ASP 116 HB2 -0.46 0.02 0.02 -0.04 2.71 2.24 2kl4A16 ASP 116 HB3 -0.35 0.14 0.10 -0.04 2.70 2.55 2kl4A16 LYS 117 H -0.05 0.44 -0.22 -0.55 8.42 8.03 2kl4A16 LYS 117 HA -0.03 0.10 0.77 -0.75 4.32 4.41 2kl4A16 LYS 117 HB2 -0.04 0.14 0.15 -0.04 1.87 2.08 2kl4A16 LYS 117 HB3 -0.03 -0.06 0.19 -0.04 1.79 1.85 2kl4A16 LYS 117 HG2 -0.10 0.05 -0.35 -0.04 1.46 1.02 2kl4A16 LYS 117 HG3 -0.07 -0.09 -0.04 -0.04 1.46 1.22 2kl4A16 LYS 117 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 2kl4A16 LYS 117 HD3 -0.04 0.05 0.05 -0.04 1.68 1.70 2kl4A16 LYS 117 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.77 2kl4A16 LYS 117 HE3 -0.05 -0.09 -0.00 -0.04 2.99 2.81 2kl4A16 GLU 118 H -0.01 0.15 -0.24 -0.55 8.60 7.95 2kl4A16 GLU 118 HA -0.00 0.11 0.31 -0.75 4.29 3.96 2kl4A16 GLU 118 HB2 0.01 0.11 0.07 -0.04 2.09 2.23 2kl4A16 GLU 118 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2kl4A16 GLU 118 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2kl4A16 GLU 118 HG3 0.00 0.03 0.00 -0.04 2.34 2.33