============================================================================= 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 -10.323 -5.181 7.015 -99.200 -91.000 PHE 7 1.000 -9.648 -3.336 0.871 -99.200 -91.000 TYR 10 0.840 -7.245 -6.510 -4.366 -99.200 -91.000 HIS 16 0.900 1.843 -13.698 -11.440 -99.200 -91.000 HIS 19 0.900 4.272 -14.384 -8.346 -99.200 -91.000 TRP 29 1.040 1.427 -3.806 8.715 -99.200 -91.000 TRP6 29 1.020 1.986 -1.823 7.510 -99.200 -91.000 PHE 34 1.000 -0.487 2.199 8.907 -99.200 -91.000 TRP 43 1.040 -9.676 5.157 -11.288 -99.200 -91.000 TRP6 43 1.020 -8.378 5.373 -13.295 -99.200 -91.000 PHE 48 1.000 -6.401 0.015 2.833 -99.200 -91.000 PHE 54 1.000 -6.143 8.396 -4.168 -99.200 -91.000 PHE 58 1.000 -2.466 -2.203 -1.214 -99.200 -91.000 HIS 63 0.900 8.271 -10.862 -11.752 -99.200 -91.000 HIS 64 0.900 7.035 -4.162 -10.863 -99.200 -91.000 PHE 77 1.000 8.599 9.643 4.645 -99.200 -91.000 TYR 86 0.840 13.103 -3.533 -1.694 -99.200 -91.000 PHE 93 1.000 6.616 1.973 -1.046 -99.200 -91.000 TRP 97 1.040 4.477 -9.845 -7.391 -99.200 -91.000 TRP6 97 1.020 3.220 -8.969 -5.546 -99.200 -91.000 HIS 102 0.900 12.555 -1.658 5.173 -99.200 -91.000 TYR 103 0.840 4.514 -5.607 5.367 -99.200 -91.000 PHE 112 1.000 5.364 13.903 8.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl4A1 GLY 1 HA2 0.05 -0.06 0.14 -0.51 4.01 3.63 2kl4A1 GLY 1 HA3 0.05 -0.08 0.23 -0.51 4.01 3.70 2kl4A1 SER 2 H 0.06 0.07 0.11 -0.55 8.46 8.15 2kl4A1 SER 2 HA 0.12 -0.01 0.64 -0.75 4.49 4.48 2kl4A1 SER 2 HB2 0.03 0.05 0.07 -0.04 3.95 4.05 2kl4A1 SER 2 HB3 0.02 -0.13 0.07 -0.04 3.93 3.85 2kl4A1 HIS 3 H 0.03 -0.15 0.26 -0.55 8.41 8.01 2kl4A1 HIS 3 HA -0.03 0.14 0.49 -0.75 4.63 4.47 2kl4A1 HIS 3 HB2 0.29 -0.05 0.07 -0.04 3.26 3.53 2kl4A1 HIS 3 HB3 0.14 0.28 -0.13 -0.04 3.20 3.45 2kl4A1 HIS 3 HD2 0.57 -0.03 -0.18 -0.04 6.97 7.29 2kl4A1 HIS 3 HE1 0.11 0.01 0.02 -0.04 7.75 7.84 2kl4A1 MET 4 H -0.59 0.12 0.21 -0.55 8.47 7.66 2kl4A1 MET 4 HA -0.06 0.10 0.38 -0.75 4.52 4.19 2kl4A1 MET 4 HB2 -0.14 -0.02 0.17 -0.04 2.15 2.12 2kl4A1 MET 4 HB3 -0.07 0.04 0.04 -0.04 2.03 2.00 2kl4A1 MET 4 HG2 -0.62 0.03 0.08 -0.04 2.63 2.08 2kl4A1 MET 4 HG3 -0.08 0.06 0.05 -0.04 2.56 2.56 2kl4A1 MET 4 HE3 0.20 0.01 -0.10 -0.04 2.10 2.17 2kl4A1 GLU 5 H -0.09 0.07 -0.19 -0.55 8.60 7.85 2kl4A1 GLU 5 HA -0.04 0.07 0.17 -0.75 4.29 3.75 2kl4A1 GLU 5 HB2 -0.06 0.04 -0.17 -0.04 2.09 1.86 2kl4A1 GLU 5 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.92 2kl4A1 GLU 5 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 2kl4A1 GLU 5 HG3 -0.04 -0.13 0.02 -0.04 2.34 2.15 2kl4A1 VAL 6 H -0.20 0.32 -0.59 -0.55 8.24 7.22 2kl4A1 VAL 6 HA -0.15 0.11 0.55 -0.75 4.13 3.89 2kl4A1 VAL 6 HB -1.00 0.13 0.12 -0.04 2.12 1.33 2kl4A1 VAL 6 HG13 -0.41 -0.01 -0.11 -0.04 0.97 0.40 2kl4A1 VAL 6 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.64 2kl4A1 PHE 7 H -0.19 0.32 0.00 -0.55 8.34 7.93 2kl4A1 PHE 7 HA 0.28 0.10 0.34 -0.75 4.62 4.59 2kl4A1 PHE 7 HB2 0.04 0.07 0.13 -0.04 3.15 3.35 2kl4A1 PHE 7 HB3 0.21 -0.04 0.06 -0.04 3.06 3.25 2kl4A1 PHE 7 HD2 0.07 -0.02 -0.08 -0.04 7.28 7.20 2kl4A1 PHE 7 HE2 -0.01 0.08 0.01 -0.04 7.38 7.42 2kl4A1 PHE 7 HZ -0.58 0.09 0.04 -0.04 7.32 6.82 2kl4A1 ALA 8 H 0.06 0.64 -0.06 -0.55 8.40 8.50 2kl4A1 ALA 8 HA -0.06 -0.01 0.19 -0.75 4.34 3.71 2kl4A1 ALA 8 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2kl4A1 GLU 9 H 0.06 0.17 -0.85 -0.55 8.60 7.44 2kl4A1 GLU 9 HA 0.02 0.13 0.75 -0.75 4.29 4.42 2kl4A1 GLU 9 HB2 0.06 0.15 0.05 -0.04 2.09 2.32 2kl4A1 GLU 9 HB3 0.04 -0.02 0.00 -0.04 1.99 1.97 2kl4A1 GLU 9 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.25 2kl4A1 GLU 9 HG3 0.00 0.15 -0.05 -0.04 2.34 2.40 2kl4A1 TYR 10 H 0.17 0.40 0.00 -0.55 8.29 8.32 2kl4A1 TYR 10 HA 0.04 0.12 0.43 -0.75 4.56 4.40 2kl4A1 TYR 10 HB2 0.06 0.10 0.07 -0.04 3.06 3.25 2kl4A1 TYR 10 HB3 0.07 0.02 0.12 -0.04 2.98 3.15 2kl4A1 TYR 10 HD2 0.15 -0.03 -0.04 -0.04 7.15 7.19 2kl4A1 TYR 10 HE2 0.06 -0.05 -0.01 -0.04 6.85 6.81 2kl4A1 LEU 11 H -0.51 0.46 0.07 -0.55 8.37 7.84 2kl4A1 LEU 11 HA -0.32 0.03 0.29 -0.75 4.35 3.59 2kl4A1 LEU 11 HB2 -0.17 0.03 -0.05 -0.04 1.64 1.41 2kl4A1 LEU 11 HB3 -0.17 -0.00 -0.06 -0.04 1.64 1.37 2kl4A1 LEU 11 HG -0.62 0.16 -0.11 -0.04 1.64 1.03 2kl4A1 LEU 11 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 2kl4A1 LEU 11 HD23 -0.48 -0.01 -0.09 -0.04 0.89 0.27 2kl4A1 LYS 12 H -0.05 0.13 -0.70 -0.55 8.42 7.24 2kl4A1 LYS 12 HA -0.03 0.04 0.41 -0.75 4.32 3.98 2kl4A1 LYS 12 HB2 0.00 0.19 0.02 -0.04 1.87 2.05 2kl4A1 LYS 12 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.67 2kl4A1 LYS 12 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 2kl4A1 LYS 12 HG3 -0.03 0.11 0.03 -0.04 1.46 1.53 2kl4A1 LYS 12 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.59 2kl4A1 LYS 12 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 2kl4A1 LYS 12 HE2 0.01 0.09 0.18 -0.04 2.99 3.22 2kl4A1 LYS 12 HE3 0.00 -0.04 0.04 -0.04 2.99 2.94 2kl4A1 GLY 13 H 0.04 0.28 -0.26 -0.55 8.43 7.94 2kl4A1 GLY 13 HA2 0.03 0.01 0.31 -0.51 4.01 3.86 2kl4A1 GLY 13 HA3 0.06 0.02 0.30 -0.51 4.01 3.89 2kl4A1 ILE 14 H 0.04 0.28 -0.58 -0.55 8.25 7.45 2kl4A1 ILE 14 HA 0.09 0.01 0.69 -0.75 4.18 4.21 2kl4A1 ILE 14 HB 0.01 0.23 0.15 -0.04 1.89 2.23 2kl4A1 ILE 14 HG12 0.20 -0.02 0.00 -0.04 1.49 1.63 2kl4A1 ILE 14 HG13 0.14 0.16 -0.04 -0.04 1.21 1.43 2kl4A1 ILE 14 HG23 0.06 -0.05 -0.10 -0.04 0.93 0.79 2kl4A1 ILE 14 HD13 0.12 -0.02 0.02 -0.04 0.88 0.95 2kl4A1 ASP 15 H 0.05 0.30 0.14 -0.55 8.40 8.34 2kl4A1 ASP 15 HA 0.03 0.16 0.39 -0.75 4.63 4.45 2kl4A1 ASP 15 HB2 0.03 0.09 0.14 -0.04 2.71 2.93 2kl4A1 ASP 15 HB3 0.02 -0.04 0.04 -0.04 2.70 2.69 2kl4A1 HIS 16 H 0.11 0.06 -0.84 -0.55 8.41 7.19 2kl4A1 HIS 16 HA -0.01 0.15 0.70 -0.75 4.63 4.72 2kl4A1 HIS 16 HB2 0.04 0.01 -0.08 -0.04 3.26 3.20 2kl4A1 HIS 16 HB3 0.02 0.00 0.08 -0.04 3.20 3.25 2kl4A1 HIS 16 HD2 0.07 0.07 0.03 -0.04 6.97 7.09 2kl4A1 HIS 16 HE1 -0.24 0.11 -0.01 -0.04 7.75 7.56 2kl4A1 PRO 17 HA -0.14 0.10 0.26 -0.51 4.44 4.15 2kl4A1 PRO 17 HB2 -0.12 0.01 0.02 -0.04 2.28 2.15 2kl4A1 PRO 17 HB3 -0.07 0.13 0.07 -0.04 2.02 2.10 2kl4A1 PRO 17 HG2 -0.12 -0.03 0.07 -0.04 2.03 1.91 2kl4A1 PRO 17 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2kl4A1 PRO 17 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2kl4A1 PRO 17 HD3 0.00 0.36 -0.19 -0.04 3.65 3.78 2kl4A1 ASP 18 H -0.39 0.20 -0.17 -0.55 8.40 7.48 2kl4A1 ASP 18 HA -0.39 0.08 0.17 -0.75 4.63 3.74 2kl4A1 ASP 18 HB2 -1.00 0.01 0.02 -0.04 2.71 1.70 2kl4A1 ASP 18 HB3 -0.58 0.05 0.07 -0.04 2.70 2.20 2kl4A1 HIS 19 H -0.82 0.18 -0.55 -0.55 8.41 6.67 2kl4A1 HIS 19 HA -0.60 0.16 0.67 -0.75 4.63 4.11 2kl4A1 HIS 19 HB2 -1.92 0.04 -0.07 -0.04 3.26 1.28 2kl4A1 HIS 19 HB3 -1.66 0.02 0.04 -0.04 3.20 1.56 2kl4A1 HIS 19 HD2 -0.24 0.09 -0.22 -0.04 6.97 6.56 2kl4A1 HIS 19 HE1 -0.83 0.00 -0.06 -0.04 7.75 6.82 2kl4A1 ARG 20 H -0.40 0.29 -0.12 -0.55 8.46 7.68 2kl4A1 ARG 20 HA -0.27 0.07 0.53 -0.75 4.34 3.91 2kl4A1 ARG 20 HB2 -0.13 0.12 -0.01 -0.04 1.90 1.84 2kl4A1 ARG 20 HB3 -0.16 0.00 0.20 -0.04 1.80 1.80 2kl4A1 ARG 20 HG2 -0.09 -0.14 0.01 -0.04 1.67 1.41 2kl4A1 ARG 20 HG3 -0.07 0.22 0.05 -0.04 1.67 1.83 2kl4A1 ARG 20 HD2 -0.10 -0.09 -0.18 -0.04 3.22 2.82 2kl4A1 ARG 20 HD3 -0.09 -0.09 -0.10 -0.04 3.22 2.89 2kl4A1 ASP 21 H -0.19 0.31 -0.00 -0.55 8.40 7.97 2kl4A1 ASP 21 HA -0.07 0.00 0.13 -0.75 4.63 3.94 2kl4A1 ASP 21 HB2 -0.12 0.08 0.04 -0.04 2.71 2.67 2kl4A1 ASP 21 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 2kl4A1 ARG 22 H -0.16 0.23 -0.71 -0.55 8.46 7.27 2kl4A1 ARG 22 HA 0.05 0.04 0.56 -0.75 4.34 4.24 2kl4A1 ARG 22 HB2 0.11 0.15 0.04 -0.04 1.90 2.16 2kl4A1 ARG 22 HB3 0.25 -0.04 -0.01 -0.04 1.80 1.95 2kl4A1 ARG 22 HG2 0.19 0.11 0.01 -0.04 1.67 1.94 2kl4A1 ARG 22 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 2kl4A1 ARG 22 HD2 -0.35 0.08 -0.12 -0.04 3.22 2.79 2kl4A1 ARG 22 HD3 -0.08 0.12 0.06 -0.04 3.22 3.28 2kl4A1 THR 23 H 0.02 0.59 0.04 -0.55 8.28 8.38 2kl4A1 THR 23 HA 0.17 0.01 0.29 -0.75 4.39 4.11 2kl4A1 THR 23 HB 0.12 0.00 0.07 -0.04 4.32 4.47 2kl4A1 THR 23 HG23 0.46 -0.02 0.00 -0.04 1.22 1.62 2kl4A1 GLU 24 H 0.05 0.26 -0.33 -0.55 8.60 8.03 2kl4A1 GLU 24 HA 0.13 0.04 0.46 -0.75 4.29 4.17 2kl4A1 GLU 24 HB2 0.05 -0.02 0.03 -0.04 2.09 2.11 2kl4A1 GLU 24 HB3 0.00 0.01 -0.01 -0.04 1.99 1.94 2kl4A1 GLU 24 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.23 2kl4A1 GLU 24 HG3 0.03 0.12 -0.09 -0.04 2.34 2.37 2kl4A1 GLU 25 H 0.09 0.35 -0.29 -0.55 8.60 8.20 2kl4A1 GLU 25 HA 0.09 0.05 0.51 -0.75 4.29 4.19 2kl4A1 GLU 25 HB2 0.14 0.19 0.16 -0.04 2.09 2.54 2kl4A1 GLU 25 HB3 0.00 -0.04 0.02 -0.04 1.99 1.92 2kl4A1 GLU 25 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 2kl4A1 GLU 25 HG3 0.04 0.19 0.17 -0.04 2.34 2.69 2kl4A1 ILE 26 H 0.16 0.36 -0.23 -0.55 8.25 7.99 2kl4A1 ILE 26 HA 0.39 0.01 0.35 -0.75 4.18 4.18 2kl4A1 ILE 26 HB -0.02 0.24 0.09 -0.04 1.89 2.16 2kl4A1 ILE 26 HG12 -0.32 -0.04 -0.06 -0.04 1.49 1.03 2kl4A1 ILE 26 HG13 0.05 -0.03 -0.03 -0.04 1.21 1.16 2kl4A1 ILE 26 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.61 2kl4A1 ILE 26 HD13 -0.27 0.01 -0.09 -0.04 0.88 0.50 2kl4A1 LEU 27 H 0.28 0.32 -0.19 -0.55 8.37 8.24 2kl4A1 LEU 27 HA 0.54 0.04 0.27 -0.75 4.35 4.45 2kl4A1 LEU 27 HB2 0.20 0.06 0.12 -0.04 1.64 1.98 2kl4A1 LEU 27 HB3 0.16 -0.03 -0.05 -0.04 1.64 1.68 2kl4A1 LEU 27 HG 0.38 0.17 0.02 -0.04 1.64 2.18 2kl4A1 LEU 27 HD13 0.10 -0.03 -0.08 -0.04 0.93 0.87 2kl4A1 LEU 27 HD23 -0.66 -0.00 -0.05 -0.04 0.89 0.13 2kl4A1 SER 28 H 0.26 0.49 -0.21 -0.55 8.46 8.45 2kl4A1 SER 28 HA 0.40 0.05 0.37 -0.75 4.49 4.56 2kl4A1 SER 28 HB2 0.17 0.00 -0.02 -0.04 3.95 4.06 2kl4A1 SER 28 HB3 0.21 -0.04 0.06 -0.04 3.93 4.11 2kl4A1 TRP 29 H 0.35 0.45 -0.21 -0.55 7.97 8.02 2kl4A1 TRP 29 HA -0.08 0.01 0.35 -0.75 4.62 4.15 2kl4A1 TRP 29 HB2 -0.03 0.07 0.08 -0.04 3.23 3.31 2kl4A1 TRP 29 HB3 0.12 0.05 0.17 -0.04 3.23 3.53 2kl4A1 TRP 29 HD1 -0.17 0.02 -0.01 -0.04 7.22 7.02 2kl4A1 TRP 29 HE1 -0.07 -0.01 -0.05 -0.04 10.20 10.03 2kl4A1 TRP 29 HE3 0.20 0.10 -0.11 -0.04 7.59 7.75 2kl4A1 TRP 29 HZ2 0.21 -0.02 -0.11 -0.04 7.44 7.48 2kl4A1 TRP 29 HZ3 0.36 0.01 -0.13 -0.04 7.13 7.34 2kl4A1 TRP 29 HH2 0.36 0.02 -0.07 -0.04 7.19 7.46 2kl4A1 VAL 30 H 0.36 0.76 -0.12 -0.55 8.24 8.70 2kl4A1 VAL 30 HA -0.44 -0.04 0.43 -0.75 4.13 3.32 2kl4A1 VAL 30 HB -0.03 0.14 0.05 -0.04 2.12 2.25 2kl4A1 VAL 30 HG13 -0.90 -0.00 -0.20 -0.04 0.97 -0.17 2kl4A1 VAL 30 HG23 0.49 -0.01 -0.06 -0.04 0.95 1.33 2kl4A1 ALA 31 H -0.03 0.38 -0.34 -0.55 8.40 7.87 2kl4A1 ALA 31 HA -0.20 0.10 0.18 -0.75 4.34 3.66 2kl4A1 ALA 31 HB3 -0.32 0.01 0.06 -0.04 1.41 1.11 2kl4A1 ALA 32 H -0.33 0.17 -1.06 -0.55 8.40 6.63 2kl4A1 ALA 32 HA -0.18 0.14 0.83 -0.75 4.34 4.38 2kl4A1 ALA 32 HB3 -0.15 -0.03 0.03 -0.04 1.41 1.22 2kl4A1 THR 33 H -0.87 0.66 0.24 -0.55 8.28 7.76 2kl4A1 THR 33 HA -0.48 0.06 0.59 -0.75 4.39 3.79 2kl4A1 THR 33 HB -2.59 0.01 0.08 -0.04 4.32 1.78 2kl4A1 THR 33 HG23 -0.41 -0.03 0.02 -0.04 1.22 0.76 2kl4A1 PHE 34 H -0.79 0.50 -0.05 -0.55 8.34 7.44 2kl4A1 PHE 34 HA -0.18 0.15 0.82 -0.75 4.62 4.65 2kl4A1 PHE 34 HB2 -0.28 0.05 0.15 -0.04 3.15 3.03 2kl4A1 PHE 34 HB3 -0.18 -0.06 0.04 -0.04 3.06 2.82 2kl4A1 PHE 34 HD2 -0.27 0.07 -0.11 -0.04 7.28 6.92 2kl4A1 PHE 34 HE2 -0.31 -0.02 -0.06 -0.04 7.38 6.95 2kl4A1 PHE 34 HZ -0.53 -0.06 -0.02 -0.04 7.32 6.68 2kl4A1 PRO 35 HA -0.10 0.15 0.13 -0.51 4.44 4.10 2kl4A1 PRO 35 HB2 -0.05 -0.01 0.01 -0.04 2.28 2.20 2kl4A1 PRO 35 HB3 -0.10 0.14 -0.00 -0.04 2.02 2.01 2kl4A1 PRO 35 HG2 -0.05 -0.05 -0.05 -0.04 2.03 1.84 2kl4A1 PRO 35 HG3 -0.08 0.05 -0.02 -0.04 2.03 1.94 2kl4A1 PRO 35 HD2 -0.08 0.14 -0.08 -0.04 3.68 3.62 2kl4A1 PRO 35 HD3 -0.19 0.32 -0.58 -0.04 3.65 3.16 2kl4A1 ASN 36 H -0.01 0.03 -0.60 -0.55 8.53 7.40 2kl4A1 ASN 36 HA -0.00 0.11 0.55 -0.75 4.76 4.66 2kl4A1 ASN 36 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.83 2kl4A1 ASN 36 HB3 -0.00 -0.03 -0.07 -0.04 2.79 2.65 2kl4A1 ASN 36 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2kl4A1 ASN 36 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2kl4A1 LEU 37 H -0.01 0.46 -0.27 -0.55 8.37 8.00 2kl4A1 LEU 37 HA 0.04 -0.01 0.54 -0.75 4.35 4.16 2kl4A1 LEU 37 HB2 -0.08 0.14 -0.12 -0.04 1.64 1.54 2kl4A1 LEU 37 HB3 0.05 -0.07 -0.23 -0.04 1.64 1.35 2kl4A1 LEU 37 HG -0.03 -0.02 -0.11 -0.04 1.64 1.43 2kl4A1 LEU 37 HD13 -0.20 0.01 -0.15 -0.04 0.93 0.54 2kl4A1 LEU 37 HD23 -0.00 -0.02 -0.29 -0.04 0.89 0.54 2kl4A1 GLU 38 H 0.12 0.46 0.24 -0.55 8.60 8.87 2kl4A1 GLU 38 HA 0.14 0.24 0.80 -0.75 4.29 4.72 2kl4A1 GLU 38 HB2 0.08 -0.03 0.17 -0.04 2.09 2.27 2kl4A1 GLU 38 HB3 0.08 0.04 0.10 -0.04 1.99 2.17 2kl4A1 GLU 38 HG2 0.05 0.05 -0.48 -0.04 2.34 1.92 2kl4A1 GLU 38 HG3 0.04 -0.11 0.00 -0.04 2.34 2.24 2kl4A1 PRO 39 HA 0.36 0.11 0.41 -0.51 4.44 4.81 2kl4A1 PRO 39 HB2 -0.38 -0.05 0.01 -0.04 2.28 1.82 2kl4A1 PRO 39 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 2kl4A1 PRO 39 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.08 2kl4A1 PRO 39 HG3 0.07 0.08 0.21 -0.04 2.03 2.35 2kl4A1 PRO 39 HD2 0.11 0.12 0.25 -0.04 3.68 4.12 2kl4A1 PRO 39 HD3 0.23 0.19 0.19 -0.04 3.65 4.22 2kl4A1 GLN 40 H -0.00 0.43 0.21 -0.55 8.47 8.56 2kl4A1 GLN 40 HA -0.04 0.01 0.42 -0.75 4.36 4.00 2kl4A1 GLN 40 HB2 0.05 0.16 -0.04 -0.04 2.15 2.28 2kl4A1 GLN 40 HB3 0.06 -0.02 -0.22 -0.04 2.02 1.80 2kl4A1 GLN 40 HG2 0.07 -0.07 -0.34 -0.04 2.40 2.02 2kl4A1 GLN 40 HG3 0.03 0.01 -0.15 -0.04 2.39 2.24 2kl4A1 GLN 40 HE21 0.08 0.02 -0.05 -0.04 6.97 6.98 2kl4A1 GLN 40 HE22 0.08 -0.03 -0.10 -0.04 7.69 7.59 2kl4A1 MET 41 H -0.06 0.16 0.10 -0.55 8.47 8.11 2kl4A1 MET 41 HA -0.01 0.24 0.84 -0.75 4.52 4.84 2kl4A1 MET 41 HB2 -0.06 0.02 0.07 -0.04 2.15 2.15 2kl4A1 MET 41 HB3 -0.04 -0.03 0.20 -0.04 2.03 2.12 2kl4A1 MET 41 HG2 -0.01 -0.03 -0.03 -0.04 2.63 2.52 2kl4A1 MET 41 HG3 0.00 -0.04 -0.28 -0.04 2.56 2.20 2kl4A1 MET 41 HE3 -0.00 0.02 -0.25 -0.04 2.10 1.82 2kl4A1 LYS 42 H 0.04 0.60 0.25 -0.55 8.42 8.75 2kl4A1 LYS 42 HA 0.10 0.10 0.80 -0.75 4.32 4.57 2kl4A1 LYS 42 HB2 0.12 0.02 -0.25 -0.04 1.87 1.72 2kl4A1 LYS 42 HB3 0.19 0.04 -0.06 -0.04 1.79 1.93 2kl4A1 LYS 42 HG2 0.33 -0.10 0.08 -0.04 1.46 1.72 2kl4A1 LYS 42 HG3 0.14 0.04 0.02 -0.04 1.46 1.61 2kl4A1 LYS 42 HD2 0.16 0.05 -0.06 -0.04 1.69 1.80 2kl4A1 LYS 42 HD3 0.19 0.01 -0.06 -0.04 1.68 1.77 2kl4A1 LYS 42 HE2 0.23 -0.04 -0.00 -0.04 2.99 3.13 2kl4A1 LYS 42 HE3 0.11 0.01 -0.01 -0.04 2.99 3.05 2kl4A1 TRP 43 H 0.17 0.19 0.13 -0.55 7.97 7.91 2kl4A1 TRP 43 HA -0.01 0.04 0.32 -0.75 4.62 4.21 2kl4A1 TRP 43 HB2 0.01 0.07 -0.33 -0.04 3.23 2.94 2kl4A1 TRP 43 HB3 -0.01 0.04 0.16 -0.04 3.23 3.38 2kl4A1 TRP 43 HD1 -0.01 -0.04 0.01 -0.04 7.22 7.13 2kl4A1 TRP 43 HE1 -0.03 0.01 0.00 -0.04 10.20 10.14 2kl4A1 TRP 43 HE3 -0.00 0.02 0.03 -0.04 7.59 7.60 2kl4A1 TRP 43 HZ2 -0.02 -0.00 -0.00 -0.04 7.44 7.37 2kl4A1 TRP 43 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.08 2kl4A1 TRP 43 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2kl4A1 ASN 44 H 0.04 0.01 -0.63 -0.55 8.53 7.41 2kl4A1 ASN 44 HA 0.00 -0.02 0.17 -0.75 4.76 4.15 2kl4A1 ASN 44 HB2 -0.02 -0.07 -0.03 -0.04 2.88 2.72 2kl4A1 ASN 44 HB3 0.02 0.12 0.28 -0.04 2.79 3.17 2kl4A1 ASN 44 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2kl4A1 ASN 44 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2kl4A1 THR 45 H 0.05 0.61 -0.05 -0.55 8.28 8.34 2kl4A1 THR 45 HA -0.25 0.11 0.87 -0.75 4.39 4.36 2kl4A1 THR 45 HB -0.10 0.29 0.24 -0.04 4.32 4.71 2kl4A1 THR 45 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 2kl4A1 PRO 46 HA -0.20 0.08 0.80 -0.51 4.44 4.61 2kl4A1 PRO 46 HB2 -1.34 0.00 -0.03 -0.04 2.28 0.88 2kl4A1 PRO 46 HB3 -0.51 -0.04 0.09 -0.04 2.02 1.53 2kl4A1 PRO 46 HG2 -0.78 0.07 -0.01 -0.04 2.03 1.26 2kl4A1 PRO 46 HG3 -0.34 -0.05 0.00 -0.04 2.03 1.60 2kl4A1 PRO 46 HD2 -0.39 0.12 0.33 -0.04 3.68 3.70 2kl4A1 PRO 46 HD3 -1.20 0.09 0.09 -0.04 3.65 2.59 2kl4A1 MET 47 H -0.15 0.47 0.39 -0.55 8.47 8.63 2kl4A1 MET 47 HA -0.31 0.08 0.60 -0.75 4.52 4.14 2kl4A1 MET 47 HB2 -0.16 0.24 0.33 -0.04 2.15 2.53 2kl4A1 MET 47 HB3 -0.13 -0.05 0.11 -0.04 2.03 1.93 2kl4A1 MET 47 HG2 0.03 -0.07 0.01 -0.04 2.63 2.56 2kl4A1 MET 47 HG3 0.02 0.01 -0.10 -0.04 2.56 2.44 2kl4A1 MET 47 HE3 0.14 0.03 -0.12 -0.04 2.10 2.11 2kl4A1 PHE 48 H 0.10 0.63 0.27 -0.55 8.34 8.78 2kl4A1 PHE 48 HA 0.12 0.14 0.58 -0.75 4.62 4.71 2kl4A1 PHE 48 HB2 0.05 -0.05 -0.19 -0.04 3.15 2.91 2kl4A1 PHE 48 HB3 0.11 0.09 -0.14 -0.04 3.06 3.07 2kl4A1 PHE 48 HD2 0.14 0.02 -0.29 -0.04 7.28 7.11 2kl4A1 PHE 48 HE2 0.17 0.01 -0.17 -0.04 7.38 7.34 2kl4A1 PHE 48 HZ 0.09 -0.05 -0.12 -0.04 7.32 7.20 2kl4A1 SER 49 H 0.21 0.77 0.24 -0.55 8.46 9.13 2kl4A1 SER 49 HA 0.08 0.16 0.76 -0.75 4.49 4.74 2kl4A1 SER 49 HB2 0.08 -0.34 -0.15 -0.04 3.95 3.51 2kl4A1 SER 49 HB3 0.11 0.41 -0.18 -0.04 3.93 4.22 2kl4A1 ASN 50 H 0.04 0.12 -0.00 -0.55 8.53 8.14 2kl4A1 ASN 50 HA 0.03 0.29 0.81 -0.75 4.76 5.13 2kl4A1 ASN 50 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.86 2kl4A1 ASN 50 HB3 0.00 -0.08 0.16 -0.04 2.79 2.83 2kl4A1 ASN 50 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 2kl4A1 ASN 50 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 2kl4A1 GLN 51 H 0.03 0.34 0.13 -0.55 8.47 8.43 2kl4A1 GLN 51 HA 0.03 0.06 0.34 -0.75 4.36 4.03 2kl4A1 GLN 51 HB2 0.02 0.09 -0.13 -0.04 2.15 2.09 2kl4A1 GLN 51 HB3 0.02 -0.01 0.17 -0.04 2.02 2.15 2kl4A1 GLN 51 HG2 0.02 0.02 0.06 -0.04 2.40 2.45 2kl4A1 GLN 51 HG3 0.02 0.03 -0.02 -0.04 2.39 2.37 2kl4A1 GLN 51 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 2kl4A1 GLN 51 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2kl4A1 GLY 52 H 0.05 0.11 -0.43 -0.55 8.43 7.62 2kl4A1 GLY 52 HA2 0.06 0.00 0.23 -0.51 4.01 3.79 2kl4A1 GLY 52 HA3 0.04 0.12 0.42 -0.51 4.01 4.09 2kl4A1 THR 53 H 0.05 0.43 -0.24 -0.55 8.28 7.97 2kl4A1 THR 53 HA 0.08 0.12 0.36 -0.75 4.39 4.19 2kl4A1 THR 53 HB 0.05 -0.19 0.20 -0.04 4.32 4.35 2kl4A1 THR 53 HG23 0.03 0.02 0.07 -0.04 1.22 1.30 2kl4A1 PHE 54 H 0.16 0.12 0.14 -0.55 8.34 8.21 2kl4A1 PHE 54 HA 0.01 0.33 0.91 -0.75 4.62 5.12 2kl4A1 PHE 54 HB2 -0.01 0.01 -0.02 -0.04 3.15 3.09 2kl4A1 PHE 54 HB3 -0.02 -0.04 0.12 -0.04 3.06 3.07 2kl4A1 PHE 54 HD2 -0.03 0.01 0.05 -0.04 7.28 7.27 2kl4A1 PHE 54 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 2kl4A1 PHE 54 HZ -0.16 -0.02 -0.04 -0.04 7.32 7.06 2kl4A1 ILE 55 H 0.01 0.03 -0.12 -0.55 8.25 7.63 2kl4A1 ILE 55 HA -0.04 0.02 0.14 -0.75 4.18 3.55 2kl4A1 ILE 55 HB -0.05 -0.00 0.03 -0.04 1.89 1.83 2kl4A1 ILE 55 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.40 2kl4A1 ILE 55 HG13 0.01 -0.15 0.06 -0.04 1.21 1.09 2kl4A1 ILE 55 HG23 -0.10 -0.02 0.01 -0.04 0.93 0.79 2kl4A1 ILE 55 HD13 -0.03 0.03 -0.00 -0.04 0.88 0.83 2kl4A1 ILE 56 H -0.20 0.23 -0.43 -0.55 8.25 7.30 2kl4A1 ILE 56 HA -0.12 0.18 0.61 -0.75 4.18 4.09 2kl4A1 ILE 56 HB -0.04 0.08 0.07 -0.04 1.89 1.95 2kl4A1 ILE 56 HG12 0.40 -0.06 -0.24 -0.04 1.49 1.55 2kl4A1 ILE 56 HG13 0.14 0.09 0.01 -0.04 1.21 1.40 2kl4A1 ILE 56 HG23 0.09 -0.05 -0.19 -0.04 0.93 0.74 2kl4A1 ILE 56 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.84 2kl4A1 GLY 57 H -0.13 0.54 0.34 -0.55 8.43 8.65 2kl4A1 GLY 57 HA2 -0.23 0.07 0.66 -0.51 4.01 4.00 2kl4A1 GLY 57 HA3 -0.31 0.02 0.44 -0.51 4.01 3.65 2kl4A1 PHE 58 H -0.30 0.76 0.40 -0.55 8.34 8.64 2kl4A1 PHE 58 HA -0.11 0.25 0.60 -0.75 4.62 4.60 2kl4A1 PHE 58 HB2 -0.07 -0.05 0.14 -0.04 3.15 3.13 2kl4A1 PHE 58 HB3 -0.09 -0.05 0.12 -0.04 3.06 3.00 2kl4A1 PHE 58 HD2 0.07 -0.03 -0.20 -0.04 7.28 7.07 2kl4A1 PHE 58 HE2 0.29 -0.02 -0.14 -0.04 7.38 7.48 2kl4A1 PHE 58 HZ 0.12 -0.05 -0.14 -0.04 7.32 7.21 2kl4A1 SER 59 H 0.19 0.36 0.29 -0.55 8.46 8.75 2kl4A1 SER 59 HA 0.10 0.02 0.27 -0.75 4.49 4.13 2kl4A1 SER 59 HB2 0.05 0.06 -0.02 -0.04 3.95 3.99 2kl4A1 SER 59 HB3 -0.00 0.01 0.26 -0.04 3.93 4.16 2kl4A1 THR 60 H 0.19 0.16 0.18 -0.55 8.28 8.27 2kl4A1 THR 60 HA 0.24 0.03 0.75 -0.75 4.39 4.66 2kl4A1 THR 60 HB 0.43 0.13 0.09 -0.04 4.32 4.93 2kl4A1 THR 60 HG23 0.50 -0.00 0.08 -0.04 1.22 1.76 2kl4A1 SER 61 H -0.05 0.58 0.39 -0.55 8.46 8.85 2kl4A1 SER 61 HA -0.05 0.23 0.82 -0.75 4.49 4.73 2kl4A1 SER 61 HB2 -0.86 -0.24 0.04 -0.04 3.95 2.86 2kl4A1 SER 61 HB3 -0.24 0.07 0.07 -0.04 3.93 3.79 2kl4A1 LYS 62 H -0.16 0.17 0.12 -0.55 8.42 7.99 2kl4A1 LYS 62 HA 0.05 0.14 0.44 -0.75 4.32 4.20 2kl4A1 LYS 62 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 2kl4A1 LYS 62 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 2kl4A1 LYS 62 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2kl4A1 LYS 62 HG3 -0.03 0.02 0.14 -0.04 1.46 1.55 2kl4A1 LYS 62 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 2kl4A1 LYS 62 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 2kl4A1 LYS 62 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 2kl4A1 LYS 62 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 2kl4A1 HIS 63 H -0.38 -0.14 -0.42 -0.55 8.41 6.93 2kl4A1 HIS 63 HA 0.24 0.13 0.27 -0.75 4.63 4.52 2kl4A1 HIS 63 HB2 0.02 0.02 -0.24 -0.04 3.26 3.02 2kl4A1 HIS 63 HB3 0.15 -0.03 0.01 -0.04 3.20 3.29 2kl4A1 HIS 63 HD2 0.09 0.15 0.15 -0.04 6.97 7.31 2kl4A1 HIS 63 HE1 0.08 -0.01 0.04 -0.04 7.75 7.82 2kl4A1 HIS 64 H -0.66 0.17 0.07 -0.55 8.41 7.44 2kl4A1 HIS 64 HA -1.01 0.17 0.72 -0.75 4.63 3.75 2kl4A1 HIS 64 HB2 -0.32 -0.02 0.01 -0.04 3.26 2.89 2kl4A1 HIS 64 HB3 -0.25 0.07 -0.12 -0.04 3.20 2.85 2kl4A1 HIS 64 HD2 -0.12 0.05 -0.18 -0.04 6.97 6.68 2kl4A1 HIS 64 HE1 0.00 0.05 -0.11 -0.04 7.75 7.65 2kl4A1 LEU 65 H -0.50 0.42 0.22 -0.55 8.37 7.97 2kl4A1 LEU 65 HA -0.33 0.08 0.85 -0.75 4.35 4.20 2kl4A1 LEU 65 HB2 -1.19 0.02 -0.08 -0.04 1.64 0.35 2kl4A1 LEU 65 HB3 -0.41 -0.01 0.07 -0.04 1.64 1.25 2kl4A1 LEU 65 HG 0.17 -0.01 0.02 -0.04 1.64 1.78 2kl4A1 LEU 65 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2kl4A1 LEU 65 HD23 -0.10 0.03 -0.18 -0.04 0.89 0.60 2kl4A1 SER 66 H -0.10 0.49 0.21 -0.55 8.46 8.52 2kl4A1 SER 66 HA -0.17 0.25 0.46 -0.75 4.49 4.28 2kl4A1 SER 66 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 2kl4A1 SER 66 HB3 -0.05 0.00 -0.05 -0.04 3.93 3.79 2kl4A1 VAL 67 H -0.58 0.56 0.37 -0.55 8.24 8.04 2kl4A1 VAL 67 HA -0.21 0.24 0.87 -0.75 4.13 4.28 2kl4A1 VAL 67 HB -1.18 -0.01 0.02 -0.04 2.12 0.91 2kl4A1 VAL 67 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.62 2kl4A1 VAL 67 HG23 -0.37 0.02 -0.37 -0.04 0.95 0.19 2kl4A1 SER 68 H -0.15 0.43 0.24 -0.55 8.46 8.43 2kl4A1 SER 68 HA -0.11 -0.02 0.35 -0.75 4.49 3.95 2kl4A1 SER 68 HB2 -0.14 -0.06 -0.00 -0.04 3.95 3.70 2kl4A1 SER 68 HB3 -0.09 0.11 -0.07 -0.04 3.93 3.84 2kl4A1 PRO 69 HA -0.08 0.21 0.74 -0.51 4.44 4.80 2kl4A1 PRO 69 HB2 -0.07 0.03 0.14 -0.04 2.28 2.34 2kl4A1 PRO 69 HB3 -0.09 0.04 0.17 -0.04 2.02 2.09 2kl4A1 PRO 69 HG2 -0.01 -0.32 0.09 -0.04 2.03 1.74 2kl4A1 PRO 69 HG3 -0.08 0.05 -0.07 -0.04 2.03 1.89 2kl4A1 PRO 69 HD2 0.02 0.05 0.07 -0.04 3.68 3.78 2kl4A1 PRO 69 HD3 0.01 0.16 0.05 -0.04 3.65 3.83 2kl4A1 GLU 70 H -0.00 -0.10 -0.15 -0.55 8.60 7.79 2kl4A1 GLU 70 HA 0.04 0.29 0.62 -0.75 4.29 4.49 2kl4A1 GLU 70 HB2 0.02 -0.28 0.14 -0.04 2.09 1.92 2kl4A1 GLU 70 HB3 0.06 0.05 0.05 -0.04 1.99 2.12 2kl4A1 GLU 70 HG2 0.05 0.40 -0.13 -0.04 2.34 2.62 2kl4A1 GLU 70 HG3 -0.01 -0.06 -0.37 -0.04 2.34 1.85 2kl4A1 GLU 71 H 0.04 0.00 0.18 -0.55 8.60 8.27 2kl4A1 GLU 71 HA 0.05 0.34 0.84 -0.75 4.29 4.76 2kl4A1 GLU 71 HB2 0.05 0.04 0.01 -0.04 2.09 2.15 2kl4A1 GLU 71 HB3 0.04 0.14 -0.05 -0.04 1.99 2.07 2kl4A1 GLU 71 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 2kl4A1 GLU 71 HG3 0.05 -0.21 0.15 -0.04 2.34 2.28 2kl4A1 ILE 72 H 0.08 0.15 0.20 -0.55 8.25 8.13 2kl4A1 ILE 72 HA 0.14 0.10 0.22 -0.75 4.18 3.88 2kl4A1 ILE 72 HB 0.12 0.07 0.19 -0.04 1.89 2.23 2kl4A1 ILE 72 HG12 0.41 -0.05 0.03 -0.04 1.49 1.83 2kl4A1 ILE 72 HG13 0.17 -0.01 0.13 -0.04 1.21 1.46 2kl4A1 ILE 72 HG23 0.19 0.01 0.06 -0.04 0.93 1.15 2kl4A1 ILE 72 HD13 0.28 0.04 0.03 -0.04 0.88 1.19 2kl4A1 GLY 73 H 0.11 0.07 -0.21 -0.55 8.43 7.85 2kl4A1 GLY 73 HA2 0.02 0.02 0.38 -0.51 4.01 3.91 2kl4A1 GLY 73 HA3 0.05 0.08 0.22 -0.51 4.01 3.85 2kl4A1 ILE 74 H 0.14 0.54 -0.39 -0.55 8.25 7.99 2kl4A1 ILE 74 HA 0.15 0.10 0.58 -0.75 4.18 4.26 2kl4A1 ILE 74 HB 0.08 0.24 -0.07 -0.04 1.89 2.09 2kl4A1 ILE 74 HG12 0.08 -0.13 -0.29 -0.04 1.49 1.11 2kl4A1 ILE 74 HG13 0.05 0.06 -0.65 -0.04 1.21 0.63 2kl4A1 ILE 74 HG23 0.08 -0.08 -0.22 -0.04 0.93 0.67 2kl4A1 ILE 74 HD13 0.20 0.03 -0.40 -0.04 0.88 0.67 2kl4A1 SER 75 H 0.15 0.16 -0.16 -0.55 8.46 8.07 2kl4A1 SER 75 HA 0.06 0.21 0.79 -0.75 4.49 4.79 2kl4A1 SER 75 HB2 0.10 -0.08 0.24 -0.04 3.95 4.17 2kl4A1 SER 75 HB3 0.05 0.02 0.07 -0.04 3.93 4.02 2kl4A1 GLN 76 H 0.10 0.33 0.21 -0.55 8.47 8.57 2kl4A1 GLN 76 HA -0.05 0.17 0.43 -0.75 4.36 4.15 2kl4A1 GLN 76 HB2 -0.28 0.03 0.05 -0.04 2.15 1.90 2kl4A1 GLN 76 HB3 -0.11 0.03 0.08 -0.04 2.02 1.98 2kl4A1 GLN 76 HG2 -0.01 0.06 0.18 -0.04 2.40 2.59 2kl4A1 GLN 76 HG3 -0.96 -0.03 0.07 -0.04 2.39 1.42 2kl4A1 GLN 76 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.95 2kl4A1 GLN 76 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 2kl4A1 PHE 77 H 0.24 0.20 0.05 -0.55 8.34 8.28 2kl4A1 PHE 77 HA -0.04 0.04 0.26 -0.75 4.62 4.13 2kl4A1 PHE 77 HB2 0.01 0.32 0.10 -0.04 3.15 3.53 2kl4A1 PHE 77 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.08 2kl4A1 PHE 77 HD2 0.01 0.06 0.03 -0.04 7.28 7.34 2kl4A1 PHE 77 HE2 0.08 -0.00 -0.12 -0.04 7.38 7.30 2kl4A1 PHE 77 HZ 0.14 0.06 -0.06 -0.04 7.32 7.42 2kl4A1 ALA 78 H 0.13 0.12 -0.93 -0.55 8.40 7.17 2kl4A1 ALA 78 HA 0.05 0.04 0.33 -0.75 4.34 4.01 2kl4A1 ALA 78 HB3 0.07 0.04 -0.08 -0.04 1.41 1.40 2kl4A1 ASP 79 H 0.01 0.38 -0.37 -0.55 8.40 7.87 2kl4A1 ASP 79 HA -0.01 0.11 0.59 -0.75 4.63 4.57 2kl4A1 ASP 79 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 2kl4A1 ASP 79 HB3 -0.04 0.00 0.12 -0.04 2.70 2.74 2kl4A1 ALA 80 H -0.02 0.16 -0.06 -0.55 8.40 7.93 2kl4A1 ALA 80 HA -0.04 0.06 0.44 -0.75 4.34 4.04 2kl4A1 ALA 80 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2kl4A1 ILE 81 H -0.03 0.49 -0.18 -0.55 8.25 7.99 2kl4A1 ILE 81 HA -0.08 -0.02 0.40 -0.75 4.18 3.71 2kl4A1 ILE 81 HB -0.03 0.10 0.07 -0.04 1.89 1.99 2kl4A1 ILE 81 HG12 -0.40 -0.07 -0.04 -0.04 1.49 0.94 2kl4A1 ILE 81 HG13 -0.15 0.03 -0.02 -0.04 1.21 1.03 2kl4A1 ILE 81 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 2kl4A1 ILE 81 HD13 -0.23 -0.01 -0.16 -0.04 0.88 0.43 2kl4A1 ALA 82 H -0.02 0.37 -0.32 -0.55 8.40 7.88 2kl4A1 ALA 82 HA -0.02 0.32 0.55 -0.75 4.34 4.44 2kl4A1 ALA 82 HB3 -0.01 0.02 0.18 -0.04 1.41 1.55 2kl4A1 GLN 83 H -0.04 0.47 -0.06 -0.55 8.47 8.30 2kl4A1 GLN 83 HA -0.05 0.04 0.34 -0.75 4.36 3.94 2kl4A1 GLN 83 HB2 -0.04 0.06 0.10 -0.04 2.15 2.23 2kl4A1 GLN 83 HB3 -0.03 -0.04 0.09 -0.04 2.02 1.99 2kl4A1 GLN 83 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.33 2kl4A1 GLN 83 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.36 2kl4A1 GLN 83 HE21 -0.03 0.45 -0.09 -0.04 6.97 7.26 2kl4A1 GLN 83 HE22 -0.03 -0.10 -0.11 -0.04 7.69 7.42 2kl4A1 ALA 84 H -0.06 0.29 -0.49 -0.55 8.40 7.60 2kl4A1 ALA 84 HA -0.01 0.04 0.74 -0.75 4.34 4.36 2kl4A1 ALA 84 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 2kl4A1 GLY 85 H -0.16 0.43 -0.14 -0.55 8.43 8.01 2kl4A1 GLY 85 HA2 -0.20 0.02 0.27 -0.51 4.01 3.59 2kl4A1 GLY 85 HA3 -0.43 0.08 0.81 -0.51 4.01 3.95 2kl4A1 TYR 86 H -0.17 0.35 0.26 -0.55 8.29 8.18 2kl4A1 TYR 86 HA -0.02 0.11 0.90 -0.75 4.56 4.79 2kl4A1 TYR 86 HB2 -0.05 -0.03 0.06 -0.04 3.06 3.00 2kl4A1 TYR 86 HB3 -0.02 0.24 0.22 -0.04 2.98 3.38 2kl4A1 TYR 86 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.08 2kl4A1 TYR 86 HE2 0.03 -0.06 -0.02 -0.04 6.85 6.75 2kl4A1 SER 87 H 0.12 0.17 0.25 -0.55 8.46 8.45 2kl4A1 SER 87 HA 0.03 0.14 0.80 -0.75 4.49 4.70 2kl4A1 SER 87 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 2kl4A1 SER 87 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 2kl4A1 ALA 88 H 0.03 0.17 0.19 -0.55 8.40 8.24 2kl4A1 ALA 88 HA 0.08 -0.01 0.67 -0.75 4.34 4.32 2kl4A1 ALA 88 HB3 0.09 0.04 0.11 -0.04 1.41 1.62 2kl4A1 THR 89 H 0.04 0.67 0.34 -0.55 8.28 8.78 2kl4A1 THR 89 HA 0.01 0.15 0.25 -0.75 4.39 4.05 2kl4A1 THR 89 HB 0.01 -0.06 0.22 -0.04 4.32 4.44 2kl4A1 THR 89 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.15 2kl4A1 LYS 90 H 0.01 0.13 0.14 -0.55 8.42 8.15 2kl4A1 LYS 90 HA 0.03 0.22 0.76 -0.75 4.32 4.58 2kl4A1 LYS 90 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2kl4A1 LYS 90 HB3 0.02 0.03 0.02 -0.04 1.79 1.81 2kl4A1 LYS 90 HG2 0.02 0.07 0.05 -0.04 1.46 1.55 2kl4A1 LYS 90 HG3 0.01 -0.03 0.04 -0.04 1.46 1.45 2kl4A1 LYS 90 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2kl4A1 LYS 90 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 2kl4A1 LYS 90 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2kl4A1 LYS 90 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2kl4A1 GLY 91 H 0.01 -0.05 -0.12 -0.55 8.43 7.72 2kl4A1 GLY 91 HA2 0.02 0.19 0.52 -0.51 4.01 4.23 2kl4A1 GLY 91 HA3 -0.00 0.00 0.19 -0.51 4.01 3.69 2kl4A1 LEU 92 H 0.00 0.06 -0.02 -0.55 8.37 7.87 2kl4A1 LEU 92 HA -0.07 0.12 0.19 -0.75 4.35 3.84 2kl4A1 LEU 92 HB2 -0.21 0.06 -0.14 -0.04 1.64 1.31 2kl4A1 LEU 92 HB3 -0.10 0.19 -0.10 -0.04 1.64 1.60 2kl4A1 LEU 92 HG -0.04 -0.15 -0.32 -0.04 1.64 1.10 2kl4A1 LEU 92 HD13 -0.05 -0.00 -0.27 -0.04 0.93 0.57 2kl4A1 LEU 92 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 2kl4A1 PHE 93 H -0.44 0.78 0.32 -0.55 8.34 8.45 2kl4A1 PHE 93 HA -0.03 0.08 1.02 -0.75 4.62 4.94 2kl4A1 PHE 93 HB2 -0.03 0.10 0.15 -0.04 3.15 3.33 2kl4A1 PHE 93 HB3 -0.01 -0.01 0.03 -0.04 3.06 3.02 2kl4A1 PHE 93 HD2 -0.09 0.01 -0.22 -0.04 7.28 6.93 2kl4A1 PHE 93 HE2 -0.14 -0.05 -0.14 -0.04 7.38 7.01 2kl4A1 PHE 93 HZ -0.11 -0.04 -0.13 -0.04 7.32 6.99 2kl4A1 ARG 94 H 0.16 0.58 0.22 -0.55 8.46 8.87 2kl4A1 ARG 94 HA -0.10 0.21 0.87 -0.75 4.34 4.57 2kl4A1 ARG 94 HB2 -0.23 -0.05 -0.15 -0.04 1.90 1.43 2kl4A1 ARG 94 HB3 -0.09 -0.01 -0.37 -0.04 1.80 1.29 2kl4A1 ARG 94 HG2 -0.16 0.03 -0.24 -0.04 1.67 1.26 2kl4A1 ARG 94 HG3 -0.04 0.15 -0.10 -0.04 1.67 1.63 2kl4A1 ARG 94 HD2 -0.11 -0.05 -0.07 -0.04 3.22 2.95 2kl4A1 ARG 94 HD3 -0.27 0.00 -0.40 -0.04 3.22 2.51 2kl4A1 ILE 95 H -0.20 0.28 0.23 -0.55 8.25 8.02 2kl4A1 ILE 95 HA -0.42 0.23 0.86 -0.75 4.18 4.10 2kl4A1 ILE 95 HB -0.31 -0.07 0.02 -0.04 1.89 1.49 2kl4A1 ILE 95 HG12 -0.73 0.02 0.01 -0.04 1.49 0.75 2kl4A1 ILE 95 HG13 -0.87 0.10 -0.09 -0.04 1.21 0.31 2kl4A1 ILE 95 HG23 -0.44 0.06 -0.38 -0.04 0.93 0.12 2kl4A1 ILE 95 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 2kl4A1 PRO 96 HA -0.04 0.16 0.72 -0.51 4.44 4.78 2kl4A1 PRO 96 HB2 0.14 -0.01 0.10 -0.04 2.28 2.46 2kl4A1 PRO 96 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 2kl4A1 PRO 96 HG2 0.14 -0.07 0.10 -0.04 2.03 2.16 2kl4A1 PRO 96 HG3 0.16 0.10 0.09 -0.04 2.03 2.33 2kl4A1 PRO 96 HD2 -0.04 0.14 0.18 -0.04 3.68 3.92 2kl4A1 PRO 96 HD3 0.10 0.18 0.16 -0.04 3.65 4.05 2kl4A1 TRP 97 H 0.06 0.63 0.25 -0.55 7.97 8.35 2kl4A1 TRP 97 HA 0.00 0.06 0.13 -0.75 4.62 4.06 2kl4A1 TRP 97 HB2 -0.22 -0.00 0.05 -0.04 3.23 3.01 2kl4A1 TRP 97 HB3 0.02 0.02 -0.05 -0.04 3.23 3.18 2kl4A1 TRP 97 HD1 -0.64 0.02 -0.14 -0.04 7.22 6.41 2kl4A1 TRP 97 HE1 -0.03 0.12 -0.07 -0.04 10.20 10.18 2kl4A1 TRP 97 HE3 0.00 0.04 -0.04 -0.04 7.59 7.55 2kl4A1 TRP 97 HZ2 0.05 -0.07 0.09 -0.04 7.44 7.47 2kl4A1 TRP 97 HZ3 -0.02 -0.10 -0.08 -0.04 7.13 6.89 2kl4A1 TRP 97 HH2 0.03 -0.09 0.02 -0.04 7.19 7.10 2kl4A1 ASN 98 H 0.25 0.02 -0.32 -0.55 8.53 7.94 2kl4A1 ASN 98 HA 0.17 0.05 0.42 -0.75 4.76 4.64 2kl4A1 ASN 98 HB2 0.12 0.00 0.06 -0.04 2.88 3.02 2kl4A1 ASN 98 HB3 0.18 -0.04 0.07 -0.04 2.79 2.96 2kl4A1 ASN 98 HD21 0.09 -0.00 -0.11 -0.04 7.03 6.97 2kl4A1 ASN 98 HD22 0.10 0.00 -0.05 -0.04 7.74 7.76 2kl4A1 ASP 99 H 0.14 0.40 -0.26 -0.55 8.40 8.14 2kl4A1 ASP 99 HA 0.10 0.14 0.54 -0.75 4.63 4.66 2kl4A1 ASP 99 HB2 0.16 -0.13 -0.03 -0.04 2.71 2.67 2kl4A1 ASP 99 HB3 0.23 0.04 0.02 -0.04 2.70 2.94 2kl4A1 PRO 100 HA 0.03 0.08 0.40 -0.51 4.44 4.44 2kl4A1 PRO 100 HB2 0.01 0.04 -0.12 -0.04 2.28 2.17 2kl4A1 PRO 100 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 2kl4A1 PRO 100 HG2 0.08 0.01 0.02 -0.04 2.03 2.09 2kl4A1 PRO 100 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2kl4A1 PRO 100 HD2 0.16 0.10 0.19 -0.04 3.68 4.09 2kl4A1 PRO 100 HD3 0.07 0.15 0.18 -0.04 3.65 4.02 2kl4A1 VAL 101 H -0.04 0.13 0.14 -0.55 8.24 7.92 2kl4A1 VAL 101 HA -0.30 0.10 0.55 -0.75 4.13 3.73 2kl4A1 VAL 101 HB -0.47 -0.03 0.13 -0.04 2.12 1.71 2kl4A1 VAL 101 HG13 -0.85 -0.02 -0.22 -0.04 0.97 -0.16 2kl4A1 VAL 101 HG23 -0.19 0.04 -0.03 -0.04 0.95 0.72 2kl4A1 HIS 102 H -0.10 0.26 0.08 -0.55 8.41 8.10 2kl4A1 HIS 102 HA -0.02 0.12 0.67 -0.75 4.63 4.65 2kl4A1 HIS 102 HB2 0.02 0.17 0.13 -0.04 3.26 3.54 2kl4A1 HIS 102 HB3 -0.13 -0.05 0.18 -0.04 3.20 3.15 2kl4A1 HIS 102 HD2 0.12 0.13 0.03 -0.04 6.97 7.20 2kl4A1 HIS 102 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 2kl4A1 TYR 103 H 0.05 0.51 -0.09 -0.55 8.29 8.21 2kl4A1 TYR 103 HA -0.39 0.07 0.28 -0.75 4.56 3.77 2kl4A1 TYR 103 HB2 -0.26 -0.00 0.08 -0.04 3.06 2.83 2kl4A1 TYR 103 HB3 -0.78 0.03 -0.05 -0.04 2.98 2.15 2kl4A1 TYR 103 HD2 -1.75 0.07 0.02 -0.04 7.15 5.45 2kl4A1 TYR 103 HE2 -0.39 -0.01 -0.06 -0.04 6.85 6.35 2kl4A1 GLU 104 H 0.24 0.12 -0.23 -0.55 8.60 8.19 2kl4A1 GLU 104 HA 0.28 0.10 0.32 -0.75 4.29 4.24 2kl4A1 GLU 104 HB2 0.20 0.05 0.08 -0.04 2.09 2.39 2kl4A1 GLU 104 HB3 0.35 -0.05 0.09 -0.04 1.99 2.34 2kl4A1 GLU 104 HG2 0.13 0.01 -0.12 -0.04 2.34 2.32 2kl4A1 GLU 104 HG3 0.15 0.01 -0.01 -0.04 2.34 2.45 2kl4A1 LEU 105 H 0.08 0.13 -0.12 -0.55 8.37 7.91 2kl4A1 LEU 105 HA -0.05 0.04 0.27 -0.75 4.35 3.85 2kl4A1 LEU 105 HB2 -0.60 -0.02 0.10 -0.04 1.64 1.08 2kl4A1 LEU 105 HB3 -0.31 0.09 -0.02 -0.04 1.64 1.37 2kl4A1 LEU 105 HG -0.17 -0.01 0.01 -0.04 1.64 1.43 2kl4A1 LEU 105 HD13 -0.37 0.00 -0.17 -0.04 0.93 0.35 2kl4A1 LEU 105 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 2kl4A1 LEU 106 H 0.01 0.33 -0.49 -0.55 8.37 7.67 2kl4A1 LEU 106 HA -0.05 0.02 0.46 -0.75 4.35 4.03 2kl4A1 LEU 106 HB2 0.32 -0.04 -0.01 -0.04 1.64 1.87 2kl4A1 LEU 106 HB3 -0.06 0.06 -0.02 -0.04 1.64 1.58 2kl4A1 LEU 106 HG 0.26 0.19 -0.03 -0.04 1.64 2.01 2kl4A1 LEU 106 HD13 0.38 -0.02 -0.20 -0.04 0.93 1.04 2kl4A1 LEU 106 HD23 -0.18 0.01 -0.22 -0.04 0.89 0.46 2kl4A1 LYS 107 H 0.36 0.58 -0.04 -0.55 8.42 8.77 2kl4A1 LYS 107 HA 0.28 0.01 0.52 -0.75 4.32 4.38 2kl4A1 LYS 107 HB2 0.56 -0.02 0.08 -0.04 1.87 2.44 2kl4A1 LYS 107 HB3 0.80 0.13 0.13 -0.04 1.79 2.81 2kl4A1 LYS 107 HG2 0.24 0.15 0.12 -0.04 1.46 1.93 2kl4A1 LYS 107 HG3 0.22 -0.04 -0.15 -0.04 1.46 1.45 2kl4A1 LYS 107 HD2 0.42 -0.04 -0.04 -0.04 1.69 1.99 2kl4A1 LYS 107 HD3 0.22 -0.03 0.00 -0.04 1.68 1.82 2kl4A1 LYS 107 HE2 0.17 0.01 -0.03 -0.04 2.99 3.09 2kl4A1 LYS 107 HE3 0.17 0.01 -0.02 -0.04 2.99 3.11 2kl4A1 GLN 108 H 0.10 0.48 -0.18 -0.55 8.47 8.32 2kl4A1 GLN 108 HA 0.08 0.03 0.21 -0.75 4.36 3.93 2kl4A1 GLN 108 HB2 0.02 0.13 0.15 -0.04 2.15 2.41 2kl4A1 GLN 108 HB3 0.16 -0.03 0.03 -0.04 2.02 2.14 2kl4A1 GLN 108 HG2 0.11 0.01 0.03 -0.04 2.40 2.51 2kl4A1 GLN 108 HG3 0.07 -0.02 -0.05 -0.04 2.39 2.35 2kl4A1 GLN 108 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.02 2kl4A1 GLN 108 HE22 0.06 0.00 -0.02 -0.04 7.69 7.69 2kl4A1 MET 109 H -0.35 0.38 -0.11 -0.55 8.47 7.84 2kl4A1 MET 109 HA -0.54 0.02 0.41 -0.75 4.52 3.66 2kl4A1 MET 109 HB2 -0.74 -0.15 0.07 -0.04 2.15 1.28 2kl4A1 MET 109 HB3 -2.21 0.02 0.12 -0.04 2.03 -0.07 2kl4A1 MET 109 HG2 -0.28 0.15 0.17 -0.04 2.63 2.62 2kl4A1 MET 109 HG3 -0.19 0.03 -0.03 -0.04 2.56 2.32 2kl4A1 MET 109 HE3 -0.29 0.01 -0.09 -0.04 2.10 1.69 2kl4A1 ILE 110 H -0.19 0.46 -0.18 -0.55 8.25 7.79 2kl4A1 ILE 110 HA -0.19 0.03 0.63 -0.75 4.18 3.90 2kl4A1 ILE 110 HB -0.19 -0.00 0.12 -0.04 1.89 1.78 2kl4A1 ILE 110 HG12 -0.20 0.11 0.13 -0.04 1.49 1.49 2kl4A1 ILE 110 HG13 -0.25 -0.01 -0.00 -0.04 1.21 0.91 2kl4A1 ILE 110 HG23 -0.86 0.04 0.09 -0.04 0.93 0.16 2kl4A1 ILE 110 HD13 -0.49 -0.02 -0.14 -0.04 0.88 0.19 2kl4A1 GLU 111 H -0.26 0.68 0.04 -0.55 8.60 8.52 2kl4A1 GLU 111 HA -0.17 0.03 0.39 -0.75 4.29 3.79 2kl4A1 GLU 111 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 2kl4A1 GLU 111 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2kl4A1 GLU 111 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 2kl4A1 GLU 111 HG3 -0.08 0.09 0.08 -0.04 2.34 2.39 2kl4A1 PHE 112 H 0.10 0.55 -0.20 -0.55 8.34 8.24 2kl4A1 PHE 112 HA 0.03 0.02 0.45 -0.75 4.62 4.37 2kl4A1 PHE 112 HB2 0.13 0.04 0.11 -0.04 3.15 3.39 2kl4A1 PHE 112 HB3 0.12 0.02 0.17 -0.04 3.06 3.32 2kl4A1 PHE 112 HD2 0.21 -0.02 -0.00 -0.04 7.28 7.43 2kl4A1 PHE 112 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 2kl4A1 PHE 112 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2kl4A1 ASN 113 H -0.07 0.58 -0.12 -0.55 8.53 8.38 2kl4A1 ASN 113 HA -0.40 -0.03 0.36 -0.75 4.76 3.93 2kl4A1 ASN 113 HB2 -0.09 0.12 0.26 -0.04 2.88 3.14 2kl4A1 ASN 113 HB3 -0.12 0.12 0.15 -0.04 2.79 2.89 2kl4A1 ASN 113 HD21 -0.15 0.05 0.14 -0.04 7.03 7.03 2kl4A1 ASN 113 HD22 -0.07 -0.05 0.04 -0.04 7.74 7.62 2kl4A1 ILE 114 H -0.15 0.58 -0.20 -0.55 8.25 7.93 2kl4A1 ILE 114 HA -0.09 0.01 0.43 -0.75 4.18 3.77 2kl4A1 ILE 114 HB -0.10 0.16 0.17 -0.04 1.89 2.08 2kl4A1 ILE 114 HG12 -0.09 -0.06 -0.01 -0.04 1.49 1.29 2kl4A1 ILE 114 HG13 -0.15 0.10 0.03 -0.04 1.21 1.14 2kl4A1 ILE 114 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.67 2kl4A1 ILE 114 HD13 -0.15 -0.02 -0.11 -0.04 0.88 0.56 2kl4A1 GLN 115 H -0.09 0.58 -0.04 -0.55 8.47 8.38 2kl4A1 GLN 115 HA -0.03 0.07 0.46 -0.75 4.36 4.10 2kl4A1 GLN 115 HB2 0.03 -0.05 0.10 -0.04 2.15 2.19 2kl4A1 GLN 115 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2kl4A1 GLN 115 HG2 0.08 0.16 0.24 -0.04 2.40 2.83 2kl4A1 GLN 115 HG3 0.06 0.03 -0.08 -0.04 2.39 2.35 2kl4A1 GLN 115 HE21 0.10 0.05 -0.07 -0.04 6.97 7.01 2kl4A1 GLN 115 HE22 0.12 -0.05 -0.04 -0.04 7.69 7.68 2kl4A1 ASP 116 H -0.28 0.44 -0.39 -0.55 8.40 7.63 2kl4A1 ASP 116 HA -0.13 0.05 0.56 -0.75 4.63 4.36 2kl4A1 ASP 116 HB2 -1.06 0.01 0.05 -0.04 2.71 1.67 2kl4A1 ASP 116 HB3 -0.52 0.06 0.08 -0.04 2.70 2.28 2kl4A1 LYS 117 H -0.13 0.37 -0.33 -0.55 8.42 7.78 2kl4A1 LYS 117 HA -0.06 0.06 0.64 -0.75 4.32 4.21 2kl4A1 LYS 117 HB2 -0.07 0.13 0.17 -0.04 1.87 2.06 2kl4A1 LYS 117 HB3 -0.04 -0.07 0.20 -0.04 1.79 1.84 2kl4A1 LYS 117 HG2 -0.12 -0.00 -0.04 -0.04 1.46 1.26 2kl4A1 LYS 117 HG3 -0.07 -0.08 0.02 -0.04 1.46 1.29 2kl4A1 LYS 117 HD2 -0.04 0.04 0.01 -0.04 1.69 1.66 2kl4A1 LYS 117 HD3 -0.05 -0.09 -0.00 -0.04 1.68 1.50 2kl4A1 LYS 117 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 2kl4A1 LYS 117 HE3 -0.02 0.04 0.06 -0.04 2.99 3.04 2kl4A1 GLU 118 H -0.05 0.20 -0.72 -0.55 8.60 7.49 2kl4A1 GLU 118 HA -0.02 0.10 0.42 -0.75 4.29 4.04 2kl4A1 GLU 118 HB2 -0.02 0.24 0.06 -0.04 2.09 2.33 2kl4A1 GLU 118 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2kl4A1 GLU 118 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 2kl4A1 GLU 118 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35