============================================================================= 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 -9.120 -5.319 6.740 -99.200 -91.000 PHE 7 1.000 -9.755 -3.384 0.413 -99.200 -91.000 TYR 10 0.840 -7.517 -7.132 -7.812 -99.200 -91.000 HIS 16 0.900 1.002 -15.192 -11.532 -99.200 -91.000 HIS 19 0.900 3.372 -14.660 -7.843 -99.200 -91.000 TRP 29 1.040 1.780 -3.982 8.791 -99.200 -91.000 TRP6 29 1.020 2.256 -1.922 7.679 -99.200 -91.000 PHE 34 1.000 -0.368 2.122 8.913 -99.200 -91.000 TRP 43 1.040 -9.877 5.598 -10.336 -99.200 -91.000 TRP6 43 1.020 -9.014 6.381 -12.427 -99.200 -91.000 PHE 48 1.000 -6.055 0.154 2.494 -99.200 -91.000 PHE 54 1.000 -6.283 8.894 -4.351 -99.200 -91.000 PHE 58 1.000 -2.597 -2.156 -1.269 -99.200 -91.000 HIS 63 0.900 5.949 -11.816 -12.524 -99.200 -91.000 HIS 64 0.900 5.828 -3.732 -10.831 -99.200 -91.000 PHE 77 1.000 8.572 9.745 4.565 -99.200 -91.000 TYR 86 0.840 13.202 -2.558 -1.912 -99.200 -91.000 PHE 93 1.000 6.716 1.955 -1.060 -99.200 -91.000 TRP 97 1.040 4.259 -10.012 -7.172 -99.200 -91.000 TRP6 97 1.020 2.789 -8.796 -5.730 -99.200 -91.000 HIS 102 0.900 12.699 -2.160 3.969 -99.200 -91.000 TYR 103 0.840 4.293 -5.208 5.563 -99.200 -91.000 PHE 112 1.000 4.633 14.079 7.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl4A12 GLY 1 HA2 0.01 -0.04 0.21 -0.51 4.01 3.68 2kl4A12 GLY 1 HA3 0.03 -0.06 0.18 -0.51 4.01 3.65 2kl4A12 SER 2 H 0.00 0.07 0.10 -0.55 8.46 8.09 2kl4A12 SER 2 HA 0.04 0.21 0.54 -0.75 4.49 4.53 2kl4A12 SER 2 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.93 2kl4A12 SER 2 HB3 -0.05 -0.08 0.08 -0.04 3.93 3.83 2kl4A12 HIS 3 H 0.05 0.07 -0.33 -0.55 8.41 7.65 2kl4A12 HIS 3 HA 0.02 0.03 0.31 -0.75 4.63 4.24 2kl4A12 HIS 3 HB2 0.34 -0.01 0.02 -0.04 3.26 3.57 2kl4A12 HIS 3 HB3 0.12 0.18 -0.07 -0.04 3.20 3.39 2kl4A12 HIS 3 HD2 0.44 -0.06 -0.24 -0.04 6.97 7.07 2kl4A12 HIS 3 HE1 0.06 0.00 0.01 -0.04 7.75 7.79 2kl4A12 MET 4 H -0.91 0.77 0.23 -0.55 8.47 8.01 2kl4A12 MET 4 HA 0.04 0.05 0.29 -0.75 4.52 4.15 2kl4A12 MET 4 HB2 -0.18 0.03 0.08 -0.04 2.15 2.04 2kl4A12 MET 4 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.87 2kl4A12 MET 4 HG2 -0.52 0.07 0.10 -0.04 2.63 2.24 2kl4A12 MET 4 HG3 -0.09 0.04 0.05 -0.04 2.56 2.52 2kl4A12 MET 4 HE3 0.29 0.01 -0.02 -0.04 2.10 2.34 2kl4A12 GLU 5 H -0.09 0.12 -0.44 -0.55 8.60 7.65 2kl4A12 GLU 5 HA -0.02 0.07 0.14 -0.75 4.29 3.73 2kl4A12 GLU 5 HB2 -0.06 0.04 -0.07 -0.04 2.09 1.97 2kl4A12 GLU 5 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 2kl4A12 GLU 5 HG2 -0.06 -0.11 -0.07 -0.04 2.34 2.06 2kl4A12 GLU 5 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.32 2kl4A12 VAL 6 H -0.20 0.31 -0.36 -0.55 8.24 7.44 2kl4A12 VAL 6 HA -0.19 0.06 0.40 -0.75 4.13 3.64 2kl4A12 VAL 6 HB -1.05 0.18 0.08 -0.04 2.12 1.29 2kl4A12 VAL 6 HG13 -0.55 0.01 -0.15 -0.04 0.97 0.23 2kl4A12 VAL 6 HG23 -0.20 -0.02 0.00 -0.04 0.95 0.69 2kl4A12 PHE 7 H -0.18 0.33 -0.23 -0.55 8.34 7.71 2kl4A12 PHE 7 HA 0.05 0.11 0.36 -0.75 4.62 4.39 2kl4A12 PHE 7 HB2 0.11 0.09 0.03 -0.04 3.15 3.33 2kl4A12 PHE 7 HB3 0.11 -0.03 0.07 -0.04 3.06 3.16 2kl4A12 PHE 7 HD2 0.06 -0.00 -0.15 -0.04 7.28 7.14 2kl4A12 PHE 7 HE2 0.10 0.07 -0.09 -0.04 7.38 7.42 2kl4A12 PHE 7 HZ 0.01 0.09 0.01 -0.04 7.32 7.39 2kl4A12 ALA 8 H 0.08 0.34 -0.34 -0.55 8.40 7.93 2kl4A12 ALA 8 HA 0.12 0.01 0.29 -0.75 4.34 4.01 2kl4A12 ALA 8 HB3 0.04 0.06 0.01 -0.04 1.41 1.48 2kl4A12 GLU 9 H 0.07 0.30 -0.22 -0.55 8.60 8.21 2kl4A12 GLU 9 HA 0.05 0.06 0.45 -0.75 4.29 4.10 2kl4A12 GLU 9 HB2 0.05 0.10 0.02 -0.04 2.09 2.23 2kl4A12 GLU 9 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 2kl4A12 GLU 9 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2kl4A12 GLU 9 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2kl4A12 TYR 10 H 0.23 0.25 -0.61 -0.55 8.29 7.61 2kl4A12 TYR 10 HA 0.04 0.14 0.72 -0.75 4.56 4.72 2kl4A12 TYR 10 HB2 0.09 -0.01 0.04 -0.04 3.06 3.14 2kl4A12 TYR 10 HB3 0.11 0.13 0.15 -0.04 2.98 3.33 2kl4A12 TYR 10 HD2 0.07 -0.01 0.00 -0.04 7.15 7.18 2kl4A12 TYR 10 HE2 0.07 -0.05 0.04 -0.04 6.85 6.86 2kl4A12 LEU 11 H 0.18 0.37 0.05 -0.55 8.37 8.42 2kl4A12 LEU 11 HA -0.06 -0.02 0.29 -0.75 4.35 3.81 2kl4A12 LEU 11 HB2 0.06 0.11 0.18 -0.04 1.64 1.95 2kl4A12 LEU 11 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2kl4A12 LEU 11 HG 0.19 0.17 0.01 -0.04 1.64 1.97 2kl4A12 LEU 11 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 2kl4A12 LEU 11 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 2kl4A12 LYS 12 H 0.02 0.53 -0.21 -0.55 8.42 8.21 2kl4A12 LYS 12 HA -0.02 0.01 0.25 -0.75 4.32 3.81 2kl4A12 LYS 12 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.84 2kl4A12 LYS 12 HB3 0.01 0.08 0.08 -0.04 1.79 1.91 2kl4A12 LYS 12 HG2 0.02 0.12 -0.05 -0.04 1.46 1.51 2kl4A12 LYS 12 HG3 -0.00 0.02 -0.31 -0.04 1.46 1.13 2kl4A12 LYS 12 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2kl4A12 LYS 12 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2kl4A12 LYS 12 HE2 0.02 0.05 -0.13 -0.04 2.99 2.89 2kl4A12 LYS 12 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2kl4A12 GLY 13 H -0.07 0.39 -0.54 -0.55 8.43 7.66 2kl4A12 GLY 13 HA2 -0.05 0.07 0.56 -0.51 4.01 4.09 2kl4A12 GLY 13 HA3 -0.07 0.02 0.26 -0.51 4.01 3.72 2kl4A12 ILE 14 H -0.15 0.49 -0.22 -0.55 8.25 7.82 2kl4A12 ILE 14 HA -0.18 0.04 0.69 -0.75 4.18 3.97 2kl4A12 ILE 14 HB -0.14 0.09 0.15 -0.04 1.89 1.95 2kl4A12 ILE 14 HG12 -0.55 0.01 -0.05 -0.04 1.49 0.86 2kl4A12 ILE 14 HG13 -0.42 0.20 -0.09 -0.04 1.21 0.86 2kl4A12 ILE 14 HG23 -0.13 -0.07 -0.05 -0.04 0.93 0.64 2kl4A12 ILE 14 HD13 -0.17 -0.03 -0.03 -0.04 0.88 0.62 2kl4A12 ASP 15 H -0.08 0.21 0.16 -0.55 8.40 8.14 2kl4A12 ASP 15 HA -0.01 0.15 0.37 -0.75 4.63 4.39 2kl4A12 ASP 15 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 2kl4A12 ASP 15 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 2kl4A12 HIS 16 H 0.03 0.05 -0.64 -0.55 8.41 7.31 2kl4A12 HIS 16 HA 0.00 0.19 0.76 -0.75 4.63 4.82 2kl4A12 HIS 16 HB2 -0.12 0.01 0.07 -0.04 3.26 3.18 2kl4A12 HIS 16 HB3 0.01 -0.11 0.12 -0.04 3.20 3.18 2kl4A12 HIS 16 HD2 -0.01 0.14 -0.22 -0.04 6.97 6.83 2kl4A12 HIS 16 HE1 -0.10 0.02 0.01 -0.04 7.75 7.63 2kl4A12 PRO 17 HA -0.09 0.09 0.44 -0.51 4.44 4.37 2kl4A12 PRO 17 HB2 -0.08 0.02 0.04 -0.04 2.28 2.21 2kl4A12 PRO 17 HB3 -0.06 0.12 0.10 -0.04 2.02 2.14 2kl4A12 PRO 17 HG2 -0.09 -0.03 0.10 -0.04 2.03 1.97 2kl4A12 PRO 17 HG3 -0.05 0.10 0.06 -0.04 2.03 2.10 2kl4A12 PRO 17 HD2 -0.03 0.16 0.20 -0.04 3.68 3.96 2kl4A12 PRO 17 HD3 -0.01 0.26 -0.21 -0.04 3.65 3.64 2kl4A12 ASP 18 H -0.24 0.20 -0.20 -0.55 8.40 7.61 2kl4A12 ASP 18 HA -0.30 0.09 0.17 -0.75 4.63 3.84 2kl4A12 ASP 18 HB2 -0.83 0.01 -0.02 -0.04 2.71 1.83 2kl4A12 ASP 18 HB3 -0.51 0.06 0.11 -0.04 2.70 2.32 2kl4A12 HIS 19 H -0.38 0.10 -0.95 -0.55 8.41 6.63 2kl4A12 HIS 19 HA -0.53 0.17 0.79 -0.75 4.63 4.31 2kl4A12 HIS 19 HB2 -0.79 0.07 0.03 -0.04 3.26 2.53 2kl4A12 HIS 19 HB3 -2.32 0.00 0.03 -0.04 3.20 0.86 2kl4A12 HIS 19 HD2 -0.08 -0.01 -0.06 -0.04 6.97 6.78 2kl4A12 HIS 19 HE1 -0.42 0.00 -0.05 -0.04 7.75 7.23 2kl4A12 ARG 20 H -0.25 0.53 0.18 -0.55 8.46 8.36 2kl4A12 ARG 20 HA -0.19 0.03 0.52 -0.75 4.34 3.95 2kl4A12 ARG 20 HB2 -0.12 0.05 0.10 -0.04 1.90 1.88 2kl4A12 ARG 20 HB3 -0.12 -0.01 0.23 -0.04 1.80 1.86 2kl4A12 ARG 20 HG2 -0.05 -0.02 -0.24 -0.04 1.67 1.32 2kl4A12 ARG 20 HG3 -0.03 -0.08 -0.05 -0.04 1.67 1.46 2kl4A12 ARG 20 HD2 -0.02 -0.09 -0.04 -0.04 3.22 3.02 2kl4A12 ARG 20 HD3 -0.07 0.14 0.10 -0.04 3.22 3.35 2kl4A12 ASP 21 H -0.15 0.51 -0.02 -0.55 8.40 8.20 2kl4A12 ASP 21 HA -0.03 0.02 0.25 -0.75 4.63 4.12 2kl4A12 ASP 21 HB2 -0.08 0.11 0.12 -0.04 2.71 2.82 2kl4A12 ASP 21 HB3 -0.10 0.03 -0.01 -0.04 2.70 2.58 2kl4A12 ARG 22 H -0.12 0.20 -0.51 -0.55 8.46 7.48 2kl4A12 ARG 22 HA 0.05 0.02 0.44 -0.75 4.34 4.11 2kl4A12 ARG 22 HB2 0.23 0.10 0.09 -0.04 1.90 2.28 2kl4A12 ARG 22 HB3 0.21 -0.02 0.06 -0.04 1.80 2.00 2kl4A12 ARG 22 HG2 -0.09 -0.06 0.01 -0.04 1.67 1.49 2kl4A12 ARG 22 HG3 0.20 0.09 0.12 -0.04 1.67 2.04 2kl4A12 ARG 22 HD2 0.00 0.09 0.03 -0.04 3.22 3.30 2kl4A12 ARG 22 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 2kl4A12 THR 23 H -0.01 0.45 -0.13 -0.55 8.28 8.04 2kl4A12 THR 23 HA 0.16 -0.03 0.43 -0.75 4.39 4.20 2kl4A12 THR 23 HB 0.08 0.13 0.11 -0.04 4.32 4.60 2kl4A12 THR 23 HG23 0.28 -0.03 -0.01 -0.04 1.22 1.42 2kl4A12 GLU 24 H 0.06 0.49 -0.21 -0.55 8.60 8.40 2kl4A12 GLU 24 HA 0.15 -0.00 0.48 -0.75 4.29 4.17 2kl4A12 GLU 24 HB2 0.06 0.22 0.12 -0.04 2.09 2.45 2kl4A12 GLU 24 HB3 0.09 -0.05 0.02 -0.04 1.99 2.01 2kl4A12 GLU 24 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.33 2kl4A12 GLU 24 HG3 0.05 0.14 -0.11 -0.04 2.34 2.38 2kl4A12 GLU 25 H 0.11 0.43 -0.25 -0.55 8.60 8.34 2kl4A12 GLU 25 HA 0.16 0.01 0.36 -0.75 4.29 4.06 2kl4A12 GLU 25 HB2 0.15 0.21 0.17 -0.04 2.09 2.58 2kl4A12 GLU 25 HB3 0.19 -0.06 0.02 -0.04 1.99 2.10 2kl4A12 GLU 25 HG2 0.09 -0.05 0.02 -0.04 2.34 2.35 2kl4A12 GLU 25 HG3 0.07 0.20 0.11 -0.04 2.34 2.67 2kl4A12 ILE 26 H 0.15 0.34 -0.19 -0.55 8.25 8.00 2kl4A12 ILE 26 HA -0.06 -0.01 0.28 -0.75 4.18 3.64 2kl4A12 ILE 26 HB -0.08 0.17 0.10 -0.04 1.89 2.04 2kl4A12 ILE 26 HG12 -0.22 -0.00 -0.04 -0.04 1.49 1.19 2kl4A12 ILE 26 HG13 0.00 -0.06 -0.03 -0.04 1.21 1.08 2kl4A12 ILE 26 HG23 -0.26 -0.01 -0.18 -0.04 0.93 0.44 2kl4A12 ILE 26 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 2kl4A12 LEU 27 H 0.24 0.41 -0.28 -0.55 8.37 8.20 2kl4A12 LEU 27 HA 0.44 0.02 0.27 -0.75 4.35 4.33 2kl4A12 LEU 27 HB2 0.28 0.12 0.16 -0.04 1.64 2.16 2kl4A12 LEU 27 HB3 0.38 -0.05 -0.07 -0.04 1.64 1.85 2kl4A12 LEU 27 HG 0.34 0.12 0.03 -0.04 1.64 2.08 2kl4A12 LEU 27 HD13 0.20 -0.02 -0.04 -0.04 0.93 1.03 2kl4A12 LEU 27 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.34 2kl4A12 SER 28 H 0.25 0.51 -0.06 -0.55 8.46 8.62 2kl4A12 SER 28 HA 0.30 0.02 0.30 -0.75 4.49 4.36 2kl4A12 SER 28 HB2 0.18 0.06 0.05 -0.04 3.95 4.20 2kl4A12 SER 28 HB3 0.18 -0.02 0.03 -0.04 3.93 4.08 2kl4A12 TRP 29 H 0.26 0.59 -0.22 -0.55 7.97 8.05 2kl4A12 TRP 29 HA -0.14 -0.01 0.38 -0.75 4.62 4.10 2kl4A12 TRP 29 HB2 -0.02 -0.00 0.06 -0.04 3.23 3.23 2kl4A12 TRP 29 HB3 -0.27 0.11 0.10 -0.04 3.23 3.13 2kl4A12 TRP 29 HD1 0.01 0.01 -0.01 -0.04 7.22 7.19 2kl4A12 TRP 29 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.11 2kl4A12 TRP 29 HE3 -0.34 0.15 -0.20 -0.04 7.59 7.17 2kl4A12 TRP 29 HZ2 0.05 -0.03 -0.16 -0.04 7.44 7.26 2kl4A12 TRP 29 HZ3 0.12 0.01 -0.13 -0.04 7.13 7.09 2kl4A12 TRP 29 HH2 0.20 0.02 -0.06 -0.04 7.19 7.30 2kl4A12 VAL 30 H 0.12 0.64 -0.16 -0.55 8.24 8.29 2kl4A12 VAL 30 HA -0.57 -0.04 0.46 -0.75 4.13 3.23 2kl4A12 VAL 30 HB -0.19 0.15 0.12 -0.04 2.12 2.15 2kl4A12 VAL 30 HG13 -0.77 -0.01 -0.20 -0.04 0.97 -0.05 2kl4A12 VAL 30 HG23 0.42 -0.01 -0.05 -0.04 0.95 1.26 2kl4A12 ALA 31 H -0.40 0.53 -0.07 -0.55 8.40 7.91 2kl4A12 ALA 31 HA -0.38 0.13 0.14 -0.75 4.34 3.48 2kl4A12 ALA 31 HB3 -0.82 -0.01 0.02 -0.04 1.41 0.56 2kl4A12 ALA 32 H -0.35 0.32 -0.52 -0.55 8.40 7.31 2kl4A12 ALA 32 HA -0.19 0.05 0.64 -0.75 4.34 4.09 2kl4A12 ALA 32 HB3 -0.21 -0.02 0.07 -0.04 1.41 1.20 2kl4A12 THR 33 H -0.86 0.62 0.07 -0.55 8.28 7.57 2kl4A12 THR 33 HA -0.55 -0.01 0.35 -0.75 4.39 3.42 2kl4A12 THR 33 HB -2.58 0.05 0.10 -0.04 4.32 1.84 2kl4A12 THR 33 HG23 -0.77 -0.04 -0.01 -0.04 1.22 0.36 2kl4A12 PHE 34 H -0.78 0.69 -0.15 -0.55 8.34 7.54 2kl4A12 PHE 34 HA -0.21 0.13 0.85 -0.75 4.62 4.65 2kl4A12 PHE 34 HB2 -0.29 0.01 0.10 -0.04 3.15 2.93 2kl4A12 PHE 34 HB3 -0.19 -0.06 0.01 -0.04 3.06 2.77 2kl4A12 PHE 34 HD2 -0.29 0.05 -0.11 -0.04 7.28 6.90 2kl4A12 PHE 34 HE2 -0.25 -0.03 -0.08 -0.04 7.38 6.99 2kl4A12 PHE 34 HZ -0.40 -0.07 -0.06 -0.04 7.32 6.74 2kl4A12 PRO 35 HA -0.12 0.25 0.39 -0.51 4.44 4.44 2kl4A12 PRO 35 HB2 -0.06 -0.05 0.08 -0.04 2.28 2.21 2kl4A12 PRO 35 HB3 -0.11 0.19 0.14 -0.04 2.02 2.21 2kl4A12 PRO 35 HG2 -0.06 -0.06 -0.01 -0.04 2.03 1.86 2kl4A12 PRO 35 HG3 -0.09 0.03 0.04 -0.04 2.03 1.98 2kl4A12 PRO 35 HD2 -0.08 0.04 0.04 -0.04 3.68 3.64 2kl4A12 PRO 35 HD3 -0.19 0.36 -0.42 -0.04 3.65 3.35 2kl4A12 ASN 36 H -0.03 0.06 -0.52 -0.55 8.53 7.49 2kl4A12 ASN 36 HA -0.02 0.11 0.58 -0.75 4.76 4.68 2kl4A12 ASN 36 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 2kl4A12 ASN 36 HB3 -0.02 -0.02 -0.04 -0.04 2.79 2.68 2kl4A12 ASN 36 HD21 -0.01 -0.06 0.09 -0.04 7.03 7.00 2kl4A12 ASN 36 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2kl4A12 LEU 37 H -0.04 0.44 -0.49 -0.55 8.37 7.73 2kl4A12 LEU 37 HA 0.02 0.10 0.77 -0.75 4.35 4.48 2kl4A12 LEU 37 HB2 -0.16 0.13 -0.08 -0.04 1.64 1.49 2kl4A12 LEU 37 HB3 -0.01 -0.11 -0.23 -0.04 1.64 1.25 2kl4A12 LEU 37 HG -0.01 0.01 -0.16 -0.04 1.64 1.44 2kl4A12 LEU 37 HD13 -0.10 -0.02 -0.17 -0.04 0.93 0.60 2kl4A12 LEU 37 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.55 2kl4A12 GLU 38 H 0.09 0.61 0.28 -0.55 8.60 9.03 2kl4A12 GLU 38 HA 0.09 0.23 0.76 -0.75 4.29 4.62 2kl4A12 GLU 38 HB2 0.06 -0.03 0.07 -0.04 2.09 2.16 2kl4A12 GLU 38 HB3 0.07 0.06 -0.05 -0.04 1.99 2.02 2kl4A12 GLU 38 HG2 0.03 0.08 -0.39 -0.04 2.34 2.01 2kl4A12 GLU 38 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.22 2kl4A12 PRO 39 HA 0.54 0.13 0.27 -0.51 4.44 4.87 2kl4A12 PRO 39 HB2 -0.26 -0.03 -0.05 -0.04 2.28 1.90 2kl4A12 PRO 39 HB3 0.39 0.00 0.07 -0.04 2.02 2.44 2kl4A12 PRO 39 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2kl4A12 PRO 39 HG3 0.10 -0.10 0.10 -0.04 2.03 2.08 2kl4A12 PRO 39 HD2 0.09 0.13 0.21 -0.04 3.68 4.06 2kl4A12 PRO 39 HD3 0.17 0.22 0.24 -0.04 3.65 4.24 2kl4A12 GLN 40 H 0.19 0.62 0.21 -0.55 8.47 8.95 2kl4A12 GLN 40 HA -0.03 0.03 0.59 -0.75 4.36 4.20 2kl4A12 GLN 40 HB2 0.05 0.14 -0.20 -0.04 2.15 2.10 2kl4A12 GLN 40 HB3 0.05 -0.00 -0.22 -0.04 2.02 1.81 2kl4A12 GLN 40 HG2 0.06 -0.07 -0.36 -0.04 2.40 1.99 2kl4A12 GLN 40 HG3 0.03 0.03 -0.17 -0.04 2.39 2.24 2kl4A12 GLN 40 HE21 0.07 0.01 -0.22 -0.04 6.97 6.80 2kl4A12 GLN 40 HE22 0.08 0.03 -0.10 -0.04 7.69 7.66 2kl4A12 MET 41 H -0.07 0.16 0.10 -0.55 8.47 8.11 2kl4A12 MET 41 HA 0.05 0.28 0.92 -0.75 4.52 5.01 2kl4A12 MET 41 HB2 -0.06 0.03 0.03 -0.04 2.15 2.10 2kl4A12 MET 41 HB3 -0.06 -0.03 0.18 -0.04 2.03 2.08 2kl4A12 MET 41 HG2 -0.01 -0.04 -0.06 -0.04 2.63 2.48 2kl4A12 MET 41 HG3 0.00 -0.00 -0.19 -0.04 2.56 2.32 2kl4A12 MET 41 HE3 -0.03 -0.02 -0.28 -0.04 2.10 1.74 2kl4A12 LYS 42 H 0.04 0.71 0.29 -0.55 8.42 8.91 2kl4A12 LYS 42 HA 0.06 0.05 0.61 -0.75 4.32 4.29 2kl4A12 LYS 42 HB2 0.10 0.05 -0.34 -0.04 1.87 1.64 2kl4A12 LYS 42 HB3 0.20 0.07 -0.08 -0.04 1.79 1.93 2kl4A12 LYS 42 HG2 0.20 -0.19 0.12 -0.04 1.46 1.55 2kl4A12 LYS 42 HG3 0.11 0.03 0.03 -0.04 1.46 1.60 2kl4A12 LYS 42 HD2 0.44 0.03 -0.09 -0.04 1.69 2.03 2kl4A12 LYS 42 HD3 0.39 -0.03 -0.02 -0.04 1.68 1.98 2kl4A12 LYS 42 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.04 2kl4A12 LYS 42 HE3 0.19 0.05 -0.07 -0.04 2.99 3.12 2kl4A12 TRP 43 H 0.06 0.17 0.14 -0.55 7.97 7.78 2kl4A12 TRP 43 HA -0.01 0.03 0.31 -0.75 4.62 4.19 2kl4A12 TRP 43 HB2 -0.00 0.15 0.03 -0.04 3.23 3.36 2kl4A12 TRP 43 HB3 -0.01 0.02 0.21 -0.04 3.23 3.41 2kl4A12 TRP 43 HD1 0.02 -0.05 -0.12 -0.04 7.22 7.02 2kl4A12 TRP 43 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.12 2kl4A12 TRP 43 HE3 0.00 0.01 0.03 -0.04 7.59 7.58 2kl4A12 TRP 43 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.35 2kl4A12 TRP 43 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 2kl4A12 TRP 43 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 2kl4A12 ASN 44 H 0.04 0.00 -0.41 -0.55 8.53 7.62 2kl4A12 ASN 44 HA -0.01 -0.01 0.17 -0.75 4.76 4.15 2kl4A12 ASN 44 HB2 0.03 0.13 0.22 -0.04 2.88 3.22 2kl4A12 ASN 44 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 2kl4A12 ASN 44 HD21 0.01 0.02 -0.03 -0.04 7.03 6.98 2kl4A12 ASN 44 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.59 2kl4A12 THR 45 H 0.03 0.55 -0.27 -0.55 8.28 8.05 2kl4A12 THR 45 HA -0.27 0.10 0.85 -0.75 4.39 4.32 2kl4A12 THR 45 HB -0.11 0.29 0.20 -0.04 4.32 4.66 2kl4A12 THR 45 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 2kl4A12 PRO 46 HA -0.06 0.09 0.78 -0.51 4.44 4.74 2kl4A12 PRO 46 HB2 -1.26 0.00 0.00 -0.04 2.28 0.99 2kl4A12 PRO 46 HB3 -0.39 -0.03 0.09 -0.04 2.02 1.64 2kl4A12 PRO 46 HG2 -0.61 0.05 0.06 -0.04 2.03 1.50 2kl4A12 PRO 46 HG3 -0.06 -0.05 0.05 -0.04 2.03 1.93 2kl4A12 PRO 46 HD2 -0.20 0.20 0.36 -0.04 3.68 4.00 2kl4A12 PRO 46 HD3 -0.38 0.09 0.15 -0.04 3.65 3.48 2kl4A12 MET 47 H -0.16 0.61 0.39 -0.55 8.47 8.77 2kl4A12 MET 47 HA -0.72 0.05 0.75 -0.75 4.52 3.85 2kl4A12 MET 47 HB2 -0.25 0.23 0.28 -0.04 2.15 2.37 2kl4A12 MET 47 HB3 -0.23 -0.05 0.10 -0.04 2.03 1.81 2kl4A12 MET 47 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.58 2kl4A12 MET 47 HG3 -0.03 -0.01 -0.06 -0.04 2.56 2.43 2kl4A12 MET 47 HE3 0.10 0.04 -0.08 -0.04 2.10 2.12 2kl4A12 PHE 48 H -0.24 0.47 0.15 -0.55 8.34 8.17 2kl4A12 PHE 48 HA 0.07 0.20 0.49 -0.75 4.62 4.63 2kl4A12 PHE 48 HB2 -0.02 -0.05 -0.22 -0.04 3.15 2.82 2kl4A12 PHE 48 HB3 0.05 0.05 -0.22 -0.04 3.06 2.89 2kl4A12 PHE 48 HD2 0.09 -0.01 -0.23 -0.04 7.28 7.08 2kl4A12 PHE 48 HE2 -0.03 -0.04 -0.17 -0.04 7.38 7.10 2kl4A12 PHE 48 HZ 0.01 -0.04 -0.16 -0.04 7.32 7.08 2kl4A12 SER 49 H 0.18 0.46 0.20 -0.55 8.46 8.76 2kl4A12 SER 49 HA 0.05 0.06 0.44 -0.75 4.49 4.28 2kl4A12 SER 49 HB2 0.07 -0.02 -0.16 -0.04 3.95 3.80 2kl4A12 SER 49 HB3 0.06 -0.21 -0.34 -0.04 3.93 3.41 2kl4A12 ASN 50 H 0.02 0.09 -0.00 -0.55 8.53 8.09 2kl4A12 ASN 50 HA 0.01 0.41 1.03 -0.75 4.76 5.46 2kl4A12 ASN 50 HB2 -0.02 0.01 0.10 -0.04 2.88 2.93 2kl4A12 ASN 50 HB3 -0.01 -0.10 0.24 -0.04 2.79 2.88 2kl4A12 ASN 50 HD21 -0.04 -0.09 -0.02 -0.04 7.03 6.84 2kl4A12 ASN 50 HD22 -0.03 0.06 -0.02 -0.04 7.74 7.71 2kl4A12 GLN 51 H 0.02 0.39 0.14 -0.55 8.47 8.48 2kl4A12 GLN 51 HA 0.02 0.07 0.28 -0.75 4.36 3.98 2kl4A12 GLN 51 HB2 0.01 0.05 -0.18 -0.04 2.15 1.99 2kl4A12 GLN 51 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2kl4A12 GLN 51 HG2 0.01 0.06 0.07 -0.04 2.40 2.49 2kl4A12 GLN 51 HG3 0.00 0.03 -0.05 -0.04 2.39 2.34 2kl4A12 GLN 51 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 2kl4A12 GLN 51 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 2kl4A12 GLY 52 H 0.04 0.31 -0.41 -0.55 8.43 7.82 2kl4A12 GLY 52 HA2 0.05 0.04 0.15 -0.51 4.01 3.73 2kl4A12 GLY 52 HA3 0.04 0.07 0.56 -0.51 4.01 4.17 2kl4A12 THR 53 H 0.04 0.28 0.14 -0.55 8.28 8.19 2kl4A12 THR 53 HA 0.08 0.13 0.38 -0.75 4.39 4.23 2kl4A12 THR 53 HB 0.04 -0.17 0.24 -0.04 4.32 4.39 2kl4A12 THR 53 HG23 0.05 0.01 0.13 -0.04 1.22 1.36 2kl4A12 PHE 54 H 0.15 0.11 0.18 -0.55 8.34 8.23 2kl4A12 PHE 54 HA 0.00 0.33 0.86 -0.75 4.62 5.06 2kl4A12 PHE 54 HB2 -0.00 0.05 -0.04 -0.04 3.15 3.12 2kl4A12 PHE 54 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.06 2kl4A12 PHE 54 HD2 -0.03 0.01 0.07 -0.04 7.28 7.29 2kl4A12 PHE 54 HE2 -0.11 -0.02 0.00 -0.04 7.38 7.22 2kl4A12 PHE 54 HZ -0.23 -0.02 -0.03 -0.04 7.32 6.99 2kl4A12 ILE 55 H 0.00 0.00 0.01 -0.55 8.25 7.72 2kl4A12 ILE 55 HA -0.03 0.08 0.16 -0.75 4.18 3.64 2kl4A12 ILE 55 HB -0.03 -0.01 0.04 -0.04 1.89 1.85 2kl4A12 ILE 55 HG12 0.02 0.02 0.05 -0.04 1.49 1.55 2kl4A12 ILE 55 HG13 0.03 -0.23 0.15 -0.04 1.21 1.12 2kl4A12 ILE 55 HG23 -0.02 0.03 -0.00 -0.04 0.93 0.90 2kl4A12 ILE 55 HD13 -0.01 0.06 0.09 -0.04 0.88 0.98 2kl4A12 ILE 56 H -0.36 0.37 -0.68 -0.55 8.25 7.04 2kl4A12 ILE 56 HA -0.13 0.15 0.52 -0.75 4.18 3.97 2kl4A12 ILE 56 HB 0.01 0.10 -0.02 -0.04 1.89 1.93 2kl4A12 ILE 56 HG12 0.27 -0.05 -0.19 -0.04 1.49 1.48 2kl4A12 ILE 56 HG13 0.10 0.05 0.05 -0.04 1.21 1.36 2kl4A12 ILE 56 HG23 0.13 -0.06 -0.29 -0.04 0.93 0.67 2kl4A12 ILE 56 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 2kl4A12 GLY 57 H -0.16 0.42 0.27 -0.55 8.43 8.41 2kl4A12 GLY 57 HA2 -0.39 0.02 0.44 -0.51 4.01 3.56 2kl4A12 GLY 57 HA3 -0.34 0.05 0.49 -0.51 4.01 3.71 2kl4A12 PHE 58 H -0.42 0.60 0.34 -0.55 8.34 8.30 2kl4A12 PHE 58 HA -0.13 0.20 0.66 -0.75 4.62 4.60 2kl4A12 PHE 58 HB2 -0.08 -0.02 0.28 -0.04 3.15 3.29 2kl4A12 PHE 58 HB3 -0.11 -0.06 0.19 -0.04 3.06 3.05 2kl4A12 PHE 58 HD2 0.01 -0.05 -0.16 -0.04 7.28 7.04 2kl4A12 PHE 58 HE2 0.17 -0.02 -0.12 -0.04 7.38 7.37 2kl4A12 PHE 58 HZ 0.08 -0.05 -0.13 -0.04 7.32 7.18 2kl4A12 SER 59 H 0.17 0.35 0.33 -0.55 8.46 8.77 2kl4A12 SER 59 HA 0.18 0.04 0.22 -0.75 4.49 4.18 2kl4A12 SER 59 HB2 -0.01 0.14 0.32 -0.04 3.95 4.36 2kl4A12 SER 59 HB3 0.05 -0.06 0.00 -0.04 3.93 3.88 2kl4A12 THR 60 H 0.29 0.15 0.18 -0.55 8.28 8.36 2kl4A12 THR 60 HA 0.39 0.05 0.79 -0.75 4.39 4.86 2kl4A12 THR 60 HB 0.36 0.12 0.04 -0.04 4.32 4.79 2kl4A12 THR 60 HG23 0.34 -0.01 0.04 -0.04 1.22 1.55 2kl4A12 SER 61 H 0.12 0.62 0.42 -0.55 8.46 9.07 2kl4A12 SER 61 HA -0.04 0.16 0.54 -0.75 4.49 4.40 2kl4A12 SER 61 HB2 -0.20 0.06 -0.11 -0.04 3.95 3.66 2kl4A12 SER 61 HB3 -1.03 0.03 -0.06 -0.04 3.93 2.83 2kl4A12 LYS 62 H -0.15 0.16 0.09 -0.55 8.42 7.98 2kl4A12 LYS 62 HA -0.06 0.08 0.12 -0.75 4.32 3.71 2kl4A12 LYS 62 HB2 -0.01 0.02 0.14 -0.04 1.87 1.97 2kl4A12 LYS 62 HB3 0.07 -0.01 0.10 -0.04 1.79 1.92 2kl4A12 LYS 62 HG2 0.11 0.01 -0.02 -0.04 1.46 1.52 2kl4A12 LYS 62 HG3 -0.07 0.01 0.05 -0.04 1.46 1.41 2kl4A12 LYS 62 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 2kl4A12 LYS 62 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2kl4A12 LYS 62 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2kl4A12 LYS 62 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2kl4A12 HIS 63 H -0.07 0.05 -0.16 -0.55 8.41 7.69 2kl4A12 HIS 63 HA 0.37 0.17 0.77 -0.75 4.63 5.19 2kl4A12 HIS 63 HB2 0.09 -0.02 0.01 -0.04 3.26 3.31 2kl4A12 HIS 63 HB3 0.11 -0.03 0.21 -0.04 3.20 3.44 2kl4A12 HIS 63 HD2 0.06 -0.08 -0.21 -0.04 6.97 6.69 2kl4A12 HIS 63 HE1 0.04 -0.02 0.01 -0.04 7.75 7.74 2kl4A12 HIS 64 H -0.33 0.48 -0.13 -0.55 8.41 7.88 2kl4A12 HIS 64 HA -1.09 0.04 0.42 -0.75 4.63 3.25 2kl4A12 HIS 64 HB2 -0.33 0.14 0.01 -0.04 3.26 3.03 2kl4A12 HIS 64 HB3 -0.25 0.06 -0.02 -0.04 3.20 2.95 2kl4A12 HIS 64 HD2 -0.15 0.16 -0.44 -0.04 6.97 6.49 2kl4A12 HIS 64 HE1 -0.01 0.02 -0.10 -0.04 7.75 7.62 2kl4A12 LEU 65 H -0.64 0.47 0.29 -0.55 8.37 7.94 2kl4A12 LEU 65 HA -0.20 0.17 0.91 -0.75 4.35 4.48 2kl4A12 LEU 65 HB2 -0.56 -0.02 0.04 -0.04 1.64 1.06 2kl4A12 LEU 65 HB3 -0.34 -0.03 0.02 -0.04 1.64 1.26 2kl4A12 LEU 65 HG -0.23 0.08 -0.06 -0.04 1.64 1.39 2kl4A12 LEU 65 HD13 0.11 0.01 -0.12 -0.04 0.93 0.89 2kl4A12 LEU 65 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.36 2kl4A12 SER 66 H -0.06 0.43 0.24 -0.55 8.46 8.52 2kl4A12 SER 66 HA -0.17 0.21 0.86 -0.75 4.49 4.64 2kl4A12 SER 66 HB2 -0.06 0.02 -0.07 -0.04 3.95 3.80 2kl4A12 SER 66 HB3 0.02 -0.03 -0.07 -0.04 3.93 3.81 2kl4A12 VAL 67 H -0.56 0.80 0.33 -0.55 8.24 8.27 2kl4A12 VAL 67 HA -0.18 0.23 0.91 -0.75 4.13 4.34 2kl4A12 VAL 67 HB -1.31 0.01 -0.00 -0.04 2.12 0.77 2kl4A12 VAL 67 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.71 2kl4A12 VAL 67 HG23 -0.32 -0.02 -0.26 -0.04 0.95 0.31 2kl4A12 SER 68 H -0.11 0.43 0.22 -0.55 8.46 8.46 2kl4A12 SER 68 HA 0.02 -0.00 0.31 -0.75 4.49 4.06 2kl4A12 SER 68 HB2 -0.08 -0.08 -0.11 -0.04 3.95 3.63 2kl4A12 SER 68 HB3 -0.04 0.10 -0.16 -0.04 3.93 3.79 2kl4A12 PRO 69 HA -0.05 0.28 0.70 -0.51 4.44 4.86 2kl4A12 PRO 69 HB2 0.01 -0.02 0.10 -0.04 2.28 2.33 2kl4A12 PRO 69 HB3 -0.03 0.12 0.15 -0.04 2.02 2.22 2kl4A12 PRO 69 HG2 0.06 -0.32 0.12 -0.04 2.03 1.84 2kl4A12 PRO 69 HG3 -0.01 0.06 -0.06 -0.04 2.03 1.98 2kl4A12 PRO 69 HD2 0.08 0.05 0.12 -0.04 3.68 3.89 2kl4A12 PRO 69 HD3 0.05 0.17 -0.02 -0.04 3.65 3.80 2kl4A12 GLU 70 H 0.05 -0.09 -0.12 -0.55 8.60 7.89 2kl4A12 GLU 70 HA 0.06 0.29 0.74 -0.75 4.29 4.63 2kl4A12 GLU 70 HB2 0.08 -0.26 0.15 -0.04 2.09 2.02 2kl4A12 GLU 70 HB3 0.08 0.07 0.09 -0.04 1.99 2.19 2kl4A12 GLU 70 HG2 0.09 0.20 -0.15 -0.04 2.34 2.44 2kl4A12 GLU 70 HG3 0.03 -0.05 -0.47 -0.04 2.34 1.81 2kl4A12 GLU 71 H 0.08 -0.06 0.22 -0.55 8.60 8.30 2kl4A12 GLU 71 HA 0.06 0.34 0.86 -0.75 4.29 4.80 2kl4A12 GLU 71 HB2 0.05 0.07 0.06 -0.04 2.09 2.22 2kl4A12 GLU 71 HB3 0.05 0.12 -0.16 -0.04 1.99 1.95 2kl4A12 GLU 71 HG2 0.06 -0.07 0.06 -0.04 2.34 2.36 2kl4A12 GLU 71 HG3 0.06 -0.03 -0.04 -0.04 2.34 2.30 2kl4A12 ILE 72 H 0.11 0.08 0.23 -0.55 8.25 8.13 2kl4A12 ILE 72 HA 0.08 0.13 0.44 -0.75 4.18 4.07 2kl4A12 ILE 72 HB 0.13 0.07 0.19 -0.04 1.89 2.24 2kl4A12 ILE 72 HG12 0.02 -0.04 0.06 -0.04 1.49 1.48 2kl4A12 ILE 72 HG13 0.01 -0.00 0.15 -0.04 1.21 1.32 2kl4A12 ILE 72 HG23 0.29 0.01 0.05 -0.04 0.93 1.24 2kl4A12 ILE 72 HD13 0.10 0.04 0.04 -0.04 0.88 1.01 2kl4A12 GLY 73 H 0.16 0.02 -0.23 -0.55 8.43 7.84 2kl4A12 GLY 73 HA2 0.19 0.05 0.33 -0.51 4.01 4.06 2kl4A12 GLY 73 HA3 0.13 0.07 0.20 -0.51 4.01 3.90 2kl4A12 ILE 74 H 0.14 0.37 -0.56 -0.55 8.25 7.65 2kl4A12 ILE 74 HA 0.13 0.10 0.60 -0.75 4.18 4.25 2kl4A12 ILE 74 HB 0.08 0.18 -0.08 -0.04 1.89 2.02 2kl4A12 ILE 74 HG12 0.12 -0.14 -0.44 -0.04 1.49 0.99 2kl4A12 ILE 74 HG13 0.09 -0.04 -0.85 -0.04 1.21 0.36 2kl4A12 ILE 74 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.73 2kl4A12 ILE 74 HD13 0.24 0.05 -0.45 -0.04 0.88 0.68 2kl4A12 SER 75 H 0.10 0.13 -0.07 -0.55 8.46 8.07 2kl4A12 SER 75 HA 0.01 0.19 0.74 -0.75 4.49 4.68 2kl4A12 SER 75 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 2kl4A12 SER 75 HB3 -0.02 -0.11 0.29 -0.04 3.93 4.05 2kl4A12 GLN 76 H -0.10 0.34 0.20 -0.55 8.47 8.36 2kl4A12 GLN 76 HA -0.17 0.17 0.31 -0.75 4.36 3.92 2kl4A12 GLN 76 HB2 -0.43 0.03 0.05 -0.04 2.15 1.76 2kl4A12 GLN 76 HB3 -0.27 0.02 0.07 -0.04 2.02 1.80 2kl4A12 GLN 76 HG2 -0.45 0.05 0.16 -0.04 2.40 2.12 2kl4A12 GLN 76 HG3 -1.73 -0.03 0.03 -0.04 2.39 0.62 2kl4A12 GLN 76 HE21 -1.34 -0.01 -0.06 -0.04 6.97 5.51 2kl4A12 GLN 76 HE22 -0.63 0.03 -0.03 -0.04 7.69 7.03 2kl4A12 PHE 77 H -0.14 0.20 -0.03 -0.55 8.34 7.81 2kl4A12 PHE 77 HA -0.05 0.05 0.32 -0.75 4.62 4.18 2kl4A12 PHE 77 HB2 -0.03 0.36 0.04 -0.04 3.15 3.48 2kl4A12 PHE 77 HB3 -0.05 -0.03 0.10 -0.04 3.06 3.04 2kl4A12 PHE 77 HD2 -0.04 0.04 0.01 -0.04 7.28 7.25 2kl4A12 PHE 77 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 2kl4A12 PHE 77 HZ -0.34 0.07 -0.08 -0.04 7.32 6.93 2kl4A12 ALA 78 H 0.04 0.17 -0.95 -0.55 8.40 7.11 2kl4A12 ALA 78 HA 0.03 0.02 0.28 -0.75 4.34 3.91 2kl4A12 ALA 78 HB3 0.02 0.11 -0.02 -0.04 1.41 1.48 2kl4A12 ASP 79 H -0.03 0.36 -0.37 -0.55 8.40 7.81 2kl4A12 ASP 79 HA -0.02 0.10 0.43 -0.75 4.63 4.39 2kl4A12 ASP 79 HB2 -0.04 0.07 0.10 -0.04 2.71 2.80 2kl4A12 ASP 79 HB3 -0.05 0.01 0.09 -0.04 2.70 2.71 2kl4A12 ALA 80 H -0.00 0.17 -0.12 -0.55 8.40 7.90 2kl4A12 ALA 80 HA -0.01 0.06 0.46 -0.75 4.34 4.09 2kl4A12 ALA 80 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2kl4A12 ILE 81 H -0.00 0.50 -0.24 -0.55 8.25 7.95 2kl4A12 ILE 81 HA -0.06 -0.03 0.44 -0.75 4.18 3.77 2kl4A12 ILE 81 HB -0.01 0.15 0.04 -0.04 1.89 2.03 2kl4A12 ILE 81 HG12 -0.29 -0.07 -0.07 -0.04 1.49 1.02 2kl4A12 ILE 81 HG13 -0.07 0.11 -0.09 -0.04 1.21 1.12 2kl4A12 ILE 81 HG23 0.03 0.02 -0.32 -0.04 0.93 0.61 2kl4A12 ILE 81 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.60 2kl4A12 ALA 82 H -0.02 0.55 -0.17 -0.55 8.40 8.21 2kl4A12 ALA 82 HA -0.03 0.33 0.36 -0.75 4.34 4.24 2kl4A12 ALA 82 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2kl4A12 GLN 83 H -0.05 0.40 -0.24 -0.55 8.47 8.03 2kl4A12 GLN 83 HA -0.07 0.01 0.36 -0.75 4.36 3.90 2kl4A12 GLN 83 HB2 -0.06 0.16 0.11 -0.04 2.15 2.32 2kl4A12 GLN 83 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.89 2kl4A12 GLN 83 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 2kl4A12 GLN 83 HG3 -0.04 0.10 0.09 -0.04 2.39 2.49 2kl4A12 GLN 83 HE21 -0.03 0.25 -0.30 -0.04 6.97 6.86 2kl4A12 GLN 83 HE22 -0.02 -0.10 -0.15 -0.04 7.69 7.38 2kl4A12 ALA 84 H -0.16 0.44 -0.35 -0.55 8.40 7.78 2kl4A12 ALA 84 HA -0.25 0.03 0.60 -0.75 4.34 3.97 2kl4A12 ALA 84 HB3 -0.47 -0.01 0.14 -0.04 1.41 1.03 2kl4A12 GLY 85 H -0.20 0.52 -0.32 -0.55 8.43 7.88 2kl4A12 GLY 85 HA2 -0.15 0.04 0.34 -0.51 4.01 3.72 2kl4A12 GLY 85 HA3 -0.28 0.07 0.77 -0.51 4.01 4.05 2kl4A12 TYR 86 H -0.33 0.15 -0.10 -0.55 8.29 7.46 2kl4A12 TYR 86 HA -0.05 0.08 0.60 -0.75 4.56 4.44 2kl4A12 TYR 86 HB2 -0.10 0.06 -0.04 -0.04 3.06 2.93 2kl4A12 TYR 86 HB3 -0.04 -0.09 0.11 -0.04 2.98 2.92 2kl4A12 TYR 86 HD2 -0.13 0.00 0.02 -0.04 7.15 7.00 2kl4A12 TYR 86 HE2 -0.07 -0.05 0.01 -0.04 6.85 6.69 2kl4A12 SER 87 H 0.10 0.14 0.20 -0.55 8.46 8.35 2kl4A12 SER 87 HA 0.02 0.20 0.80 -0.75 4.49 4.75 2kl4A12 SER 87 HB2 0.01 0.04 -0.15 -0.04 3.95 3.80 2kl4A12 SER 87 HB3 0.01 0.05 0.05 -0.04 3.93 4.01 2kl4A12 ALA 88 H 0.08 -0.06 0.09 -0.55 8.40 7.97 2kl4A12 ALA 88 HA 0.10 -0.16 0.42 -0.75 4.34 3.95 2kl4A12 ALA 88 HB3 0.09 0.08 0.13 -0.04 1.41 1.67 2kl4A12 THR 89 H 0.05 0.40 0.29 -0.55 8.28 8.47 2kl4A12 THR 89 HA 0.01 0.16 0.32 -0.75 4.39 4.12 2kl4A12 THR 89 HB 0.00 -0.08 0.21 -0.04 4.32 4.41 2kl4A12 THR 89 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.08 2kl4A12 LYS 90 H 0.01 0.09 0.15 -0.55 8.42 8.12 2kl4A12 LYS 90 HA 0.02 0.21 0.70 -0.75 4.32 4.50 2kl4A12 LYS 90 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 2kl4A12 LYS 90 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2kl4A12 LYS 90 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 2kl4A12 LYS 90 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 2kl4A12 LYS 90 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2kl4A12 LYS 90 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2kl4A12 LYS 90 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2kl4A12 LYS 90 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2kl4A12 GLY 91 H 0.02 -0.07 -0.05 -0.55 8.43 7.79 2kl4A12 GLY 91 HA2 0.03 0.19 0.69 -0.51 4.01 4.42 2kl4A12 GLY 91 HA3 0.02 0.01 0.17 -0.51 4.01 3.70 2kl4A12 LEU 92 H 0.02 -0.00 0.07 -0.55 8.37 7.91 2kl4A12 LEU 92 HA 0.01 0.17 0.51 -0.75 4.35 4.29 2kl4A12 LEU 92 HB2 -0.13 0.11 -0.13 -0.04 1.64 1.45 2kl4A12 LEU 92 HB3 -0.04 0.09 -0.23 -0.04 1.64 1.42 2kl4A12 LEU 92 HG -0.02 -0.15 -0.11 -0.04 1.64 1.32 2kl4A12 LEU 92 HD13 -0.08 -0.01 -0.35 -0.04 0.93 0.46 2kl4A12 LEU 92 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 2kl4A12 PHE 93 H -0.22 0.83 0.33 -0.55 8.34 8.73 2kl4A12 PHE 93 HA -0.05 0.04 0.91 -0.75 4.62 4.77 2kl4A12 PHE 93 HB2 -0.06 -0.04 0.09 -0.04 3.15 3.11 2kl4A12 PHE 93 HB3 -0.02 0.02 -0.05 -0.04 3.06 2.97 2kl4A12 PHE 93 HD2 -0.10 -0.02 -0.22 -0.04 7.28 6.90 2kl4A12 PHE 93 HE2 -0.08 0.03 -0.13 -0.04 7.38 7.16 2kl4A12 PHE 93 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.19 2kl4A12 ARG 94 H 0.07 0.21 0.17 -0.55 8.46 8.36 2kl4A12 ARG 94 HA -0.18 0.23 0.97 -0.75 4.34 4.61 2kl4A12 ARG 94 HB2 -0.17 0.17 0.05 -0.04 1.90 1.91 2kl4A12 ARG 94 HB3 -0.13 -0.07 -0.30 -0.04 1.80 1.26 2kl4A12 ARG 94 HG2 -0.29 -0.01 -0.14 -0.04 1.67 1.20 2kl4A12 ARG 94 HG3 -0.15 -0.05 -0.03 -0.04 1.67 1.40 2kl4A12 ARG 94 HD2 -0.30 0.03 -0.58 -0.04 3.22 2.33 2kl4A12 ARG 94 HD3 -1.10 -0.02 -0.20 -0.04 3.22 1.86 2kl4A12 ILE 95 H -0.22 0.35 0.26 -0.55 8.25 8.09 2kl4A12 ILE 95 HA -0.23 0.20 0.88 -0.75 4.18 4.27 2kl4A12 ILE 95 HB -0.21 -0.04 -0.05 -0.04 1.89 1.54 2kl4A12 ILE 95 HG12 -0.06 -0.15 -0.52 -0.04 1.49 0.71 2kl4A12 ILE 95 HG13 -0.05 0.01 -0.12 -0.04 1.21 1.01 2kl4A12 ILE 95 HG23 -0.23 0.06 -0.19 -0.04 0.93 0.54 2kl4A12 ILE 95 HD13 -0.67 0.05 -0.20 -0.04 0.88 0.02 2kl4A12 PRO 96 HA -0.22 0.26 0.78 -0.51 4.44 4.75 2kl4A12 PRO 96 HB2 0.07 -0.11 0.12 -0.04 2.28 2.32 2kl4A12 PRO 96 HB3 0.01 0.12 0.19 -0.04 2.02 2.31 2kl4A12 PRO 96 HG2 0.07 -0.09 0.07 -0.04 2.03 2.05 2kl4A12 PRO 96 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 2kl4A12 PRO 96 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 2kl4A12 PRO 96 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2kl4A12 TRP 97 H -0.10 0.23 0.04 -0.55 7.97 7.59 2kl4A12 TRP 97 HA 0.08 0.11 0.32 -0.75 4.62 4.38 2kl4A12 TRP 97 HB2 0.27 -0.00 0.04 -0.04 3.23 3.50 2kl4A12 TRP 97 HB3 0.22 0.07 0.13 -0.04 3.23 3.61 2kl4A12 TRP 97 HD1 -0.07 0.03 0.03 -0.04 7.22 7.17 2kl4A12 TRP 97 HE1 -0.20 0.27 -0.11 -0.04 10.20 10.12 2kl4A12 TRP 97 HE3 0.05 0.03 -0.02 -0.04 7.59 7.62 2kl4A12 TRP 97 HZ2 -0.03 0.09 0.00 -0.04 7.44 7.46 2kl4A12 TRP 97 HZ3 0.00 -0.04 -0.10 -0.04 7.13 6.95 2kl4A12 TRP 97 HH2 0.01 -0.04 -0.04 -0.04 7.19 7.08 2kl4A12 ASN 98 H 0.21 0.00 -0.33 -0.55 8.53 7.86 2kl4A12 ASN 98 HA 0.14 0.06 0.49 -0.75 4.76 4.70 2kl4A12 ASN 98 HB2 0.12 -0.03 0.06 -0.04 2.88 3.00 2kl4A12 ASN 98 HB3 0.10 -0.03 0.00 -0.04 2.79 2.83 2kl4A12 ASN 98 HD21 0.08 -0.00 -0.22 -0.04 7.03 6.84 2kl4A12 ASN 98 HD22 0.05 -0.01 -0.10 -0.04 7.74 7.64 2kl4A12 ASP 99 H 0.10 0.24 -0.31 -0.55 8.40 7.89 2kl4A12 ASP 99 HA 0.09 0.10 0.20 -0.75 4.63 4.27 2kl4A12 ASP 99 HB2 0.10 0.04 0.05 -0.04 2.71 2.86 2kl4A12 ASP 99 HB3 0.20 0.09 -0.10 -0.04 2.70 2.85 2kl4A12 PRO 100 HA -0.09 0.11 0.68 -0.51 4.44 4.63 2kl4A12 PRO 100 HB2 -0.16 -0.12 0.06 -0.04 2.28 2.02 2kl4A12 PRO 100 HB3 -0.10 0.08 0.14 -0.04 2.02 2.10 2kl4A12 PRO 100 HG2 0.17 -0.00 0.18 -0.04 2.03 2.33 2kl4A12 PRO 100 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 2kl4A12 PRO 100 HD2 0.16 0.10 0.23 -0.04 3.68 4.13 2kl4A12 PRO 100 HD3 0.05 0.19 0.20 -0.04 3.65 4.05 2kl4A12 VAL 101 H -0.13 0.21 0.07 -0.55 8.24 7.84 2kl4A12 VAL 101 HA -0.08 0.16 0.04 -0.75 4.13 3.49 2kl4A12 VAL 101 HB 0.00 -0.00 0.03 -0.04 2.12 2.11 2kl4A12 VAL 101 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.87 2kl4A12 VAL 101 HG23 0.12 -0.01 -0.11 -0.04 0.95 0.91 2kl4A12 HIS 102 H -0.04 0.26 -0.97 -0.55 8.41 7.11 2kl4A12 HIS 102 HA -0.04 -0.09 0.30 -0.75 4.63 4.05 2kl4A12 HIS 102 HB2 -0.04 0.12 -0.21 -0.04 3.26 3.09 2kl4A12 HIS 102 HB3 -0.08 -0.08 0.09 -0.04 3.20 3.09 2kl4A12 HIS 102 HD2 0.23 0.18 0.06 -0.04 6.97 7.39 2kl4A12 HIS 102 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2kl4A12 TYR 103 H -0.18 0.12 0.02 -0.55 8.29 7.71 2kl4A12 TYR 103 HA -0.41 0.16 0.36 -0.75 4.56 3.92 2kl4A12 TYR 103 HB2 -0.42 -0.02 0.07 -0.04 3.06 2.64 2kl4A12 TYR 103 HB3 -0.88 0.08 -0.10 -0.04 2.98 2.03 2kl4A12 TYR 103 HD2 -0.88 0.00 -0.22 -0.04 7.15 6.02 2kl4A12 TYR 103 HE2 -0.42 0.04 -0.10 -0.04 6.85 6.32 2kl4A12 GLU 104 H -0.01 0.07 -0.04 -0.55 8.60 8.09 2kl4A12 GLU 104 HA 0.22 0.12 0.42 -0.75 4.29 4.30 2kl4A12 GLU 104 HB2 0.09 0.06 0.08 -0.04 2.09 2.28 2kl4A12 GLU 104 HB3 0.01 -0.03 0.09 -0.04 1.99 2.01 2kl4A12 GLU 104 HG2 0.09 0.02 -0.17 -0.04 2.34 2.24 2kl4A12 GLU 104 HG3 0.10 0.02 -0.01 -0.04 2.34 2.41 2kl4A12 LEU 105 H 0.10 0.02 -0.45 -0.55 8.37 7.49 2kl4A12 LEU 105 HA 0.06 0.08 0.38 -0.75 4.35 4.12 2kl4A12 LEU 105 HB2 0.22 -0.09 0.01 -0.04 1.64 1.74 2kl4A12 LEU 105 HB3 -0.11 0.15 -0.03 -0.04 1.64 1.61 2kl4A12 LEU 105 HG 0.06 -0.02 -0.08 -0.04 1.64 1.57 2kl4A12 LEU 105 HD13 -0.09 0.03 -0.21 -0.04 0.93 0.62 2kl4A12 LEU 105 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2kl4A12 LEU 106 H 0.06 0.38 -0.16 -0.55 8.37 8.11 2kl4A12 LEU 106 HA 0.01 -0.00 0.36 -0.75 4.35 3.96 2kl4A12 LEU 106 HB2 0.41 -0.06 0.04 -0.04 1.64 1.99 2kl4A12 LEU 106 HB3 0.21 0.22 0.13 -0.04 1.64 2.16 2kl4A12 LEU 106 HG 0.26 0.08 0.04 -0.04 1.64 1.98 2kl4A12 LEU 106 HD13 0.36 -0.02 -0.18 -0.04 0.93 1.05 2kl4A12 LEU 106 HD23 0.06 0.03 -0.15 -0.04 0.89 0.80 2kl4A12 LYS 107 H 0.33 0.63 -0.15 -0.55 8.42 8.67 2kl4A12 LYS 107 HA 0.16 0.02 0.45 -0.75 4.32 4.20 2kl4A12 LYS 107 HB2 0.49 0.00 0.05 -0.04 1.87 2.37 2kl4A12 LYS 107 HB3 0.76 0.10 0.06 -0.04 1.79 2.67 2kl4A12 LYS 107 HG2 0.21 0.18 0.07 -0.04 1.46 1.88 2kl4A12 LYS 107 HG3 0.20 -0.02 -0.13 -0.04 1.46 1.47 2kl4A12 LYS 107 HD2 0.49 -0.04 -0.11 -0.04 1.69 1.99 2kl4A12 LYS 107 HD3 0.23 -0.04 0.03 -0.04 1.68 1.85 2kl4A12 LYS 107 HE2 0.19 0.03 -0.04 -0.04 2.99 3.13 2kl4A12 LYS 107 HE3 0.24 -0.02 -0.04 -0.04 2.99 3.13 2kl4A12 GLN 108 H 0.05 0.40 -0.28 -0.55 8.47 8.09 2kl4A12 GLN 108 HA 0.06 0.03 0.29 -0.75 4.36 3.98 2kl4A12 GLN 108 HB2 -0.07 0.12 0.14 -0.04 2.15 2.30 2kl4A12 GLN 108 HB3 0.17 -0.05 -0.00 -0.04 2.02 2.09 2kl4A12 GLN 108 HG2 0.10 -0.04 0.04 -0.04 2.40 2.46 2kl4A12 GLN 108 HG3 0.09 0.22 0.12 -0.04 2.39 2.78 2kl4A12 GLN 108 HE21 0.11 -0.00 -0.04 -0.04 6.97 7.00 2kl4A12 GLN 108 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.71 2kl4A12 MET 109 H -0.44 0.36 -0.16 -0.55 8.47 7.68 2kl4A12 MET 109 HA -0.73 0.03 0.47 -0.75 4.52 3.54 2kl4A12 MET 109 HB2 -0.45 -0.15 0.06 -0.04 2.15 1.57 2kl4A12 MET 109 HB3 -1.84 0.02 0.10 -0.04 2.03 0.27 2kl4A12 MET 109 HG2 -0.27 0.12 0.16 -0.04 2.63 2.60 2kl4A12 MET 109 HG3 -0.13 0.03 0.04 -0.04 2.56 2.46 2kl4A12 MET 109 HE3 -0.26 -0.00 -0.12 -0.04 2.10 1.67 2kl4A12 ILE 110 H -0.18 0.58 -0.06 -0.55 8.25 8.04 2kl4A12 ILE 110 HA -0.13 0.03 0.42 -0.75 4.18 3.75 2kl4A12 ILE 110 HB -0.15 0.03 0.10 -0.04 1.89 1.83 2kl4A12 ILE 110 HG12 -0.13 0.07 0.05 -0.04 1.49 1.45 2kl4A12 ILE 110 HG13 -0.23 -0.00 -0.05 -0.04 1.21 0.88 2kl4A12 ILE 110 HG23 -0.86 0.01 0.03 -0.04 0.93 0.07 2kl4A12 ILE 110 HD13 -0.35 -0.02 -0.12 -0.04 0.88 0.34 2kl4A12 GLU 111 H -0.25 0.69 0.00 -0.55 8.60 8.50 2kl4A12 GLU 111 HA -0.20 0.03 0.37 -0.75 4.29 3.73 2kl4A12 GLU 111 HB2 -0.00 0.13 0.07 -0.04 2.09 2.24 2kl4A12 GLU 111 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 2kl4A12 GLU 111 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.24 2kl4A12 GLU 111 HG3 -0.14 0.02 0.08 -0.04 2.34 2.26 2kl4A12 PHE 112 H 0.10 0.34 -0.43 -0.55 8.34 7.80 2kl4A12 PHE 112 HA 0.02 0.04 0.65 -0.75 4.62 4.57 2kl4A12 PHE 112 HB2 0.11 0.03 0.14 -0.04 3.15 3.38 2kl4A12 PHE 112 HB3 0.08 0.11 0.22 -0.04 3.06 3.43 2kl4A12 PHE 112 HD2 0.10 0.02 -0.07 -0.04 7.28 7.29 2kl4A12 PHE 112 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 2kl4A12 PHE 112 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 2kl4A12 ASN 113 H 0.15 0.66 0.03 -0.55 8.53 8.83 2kl4A12 ASN 113 HA -0.04 -0.02 0.24 -0.75 4.76 4.18 2kl4A12 ASN 113 HB2 0.18 0.08 0.20 -0.04 2.88 3.30 2kl4A12 ASN 113 HB3 0.01 0.11 0.14 -0.04 2.79 3.01 2kl4A12 ASN 113 HD21 0.01 0.09 0.20 -0.04 7.03 7.28 2kl4A12 ASN 113 HD22 0.06 -0.06 0.05 -0.04 7.74 7.75 2kl4A12 ILE 114 H -0.11 0.42 -0.44 -0.55 8.25 7.57 2kl4A12 ILE 114 HA -0.08 0.04 0.66 -0.75 4.18 4.04 2kl4A12 ILE 114 HB -0.11 0.13 0.15 -0.04 1.89 2.01 2kl4A12 ILE 114 HG12 -0.09 -0.05 -0.01 -0.04 1.49 1.31 2kl4A12 ILE 114 HG13 -0.14 0.09 -0.01 -0.04 1.21 1.10 2kl4A12 ILE 114 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.73 2kl4A12 ILE 114 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.53 2kl4A12 GLN 115 H -0.16 0.47 0.02 -0.55 8.47 8.26 2kl4A12 GLN 115 HA -0.10 0.01 0.24 -0.75 4.36 3.75 2kl4A12 GLN 115 HB2 -0.09 -0.06 0.16 -0.04 2.15 2.12 2kl4A12 GLN 115 HB3 -0.08 0.03 0.18 -0.04 2.02 2.11 2kl4A12 GLN 115 HG2 -0.19 0.19 0.38 -0.04 2.40 2.74 2kl4A12 GLN 115 HG3 -0.27 -0.03 -0.06 -0.04 2.39 1.98 2kl4A12 GLN 115 HE21 -0.01 0.29 -0.03 -0.04 6.97 7.19 2kl4A12 GLN 115 HE22 0.04 -0.07 -0.03 -0.04 7.69 7.58 2kl4A12 ASP 116 H -0.39 0.50 -0.49 -0.55 8.40 7.47 2kl4A12 ASP 116 HA -0.28 0.05 0.59 -0.75 4.63 4.24 2kl4A12 ASP 116 HB2 -1.35 0.02 -0.01 -0.04 2.71 1.34 2kl4A12 ASP 116 HB3 -0.35 0.06 -0.02 -0.04 2.70 2.35 2kl4A12 LYS 117 H -0.13 0.62 -0.13 -0.55 8.42 8.23 2kl4A12 LYS 117 HA -0.04 0.08 0.65 -0.75 4.32 4.25 2kl4A12 LYS 117 HB2 -0.05 0.18 0.14 -0.04 1.87 2.10 2kl4A12 LYS 117 HB3 -0.02 -0.08 0.19 -0.04 1.79 1.84 2kl4A12 LYS 117 HG2 -0.04 -0.04 -0.38 -0.04 1.46 0.96 2kl4A12 LYS 117 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.37 2kl4A12 LYS 117 HD2 0.00 -0.07 0.06 -0.04 1.69 1.65 2kl4A12 LYS 117 HD3 -0.01 0.05 0.16 -0.04 1.68 1.83 2kl4A12 LYS 117 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2kl4A12 LYS 117 HE3 0.00 0.07 -0.03 -0.04 2.99 2.99 2kl4A12 GLU 118 H -0.09 0.09 -0.28 -0.55 8.60 7.77 2kl4A12 GLU 118 HA -0.06 0.01 0.14 -0.75 4.29 3.62 2kl4A12 GLU 118 HB2 -0.05 0.13 -0.12 -0.04 2.09 2.01 2kl4A12 GLU 118 HB3 -0.03 0.03 -0.18 -0.04 1.99 1.77 2kl4A12 GLU 118 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 2kl4A12 GLU 118 HG3 -0.04 0.01 0.06 -0.04 2.34 2.32