============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 -0.633 -4.126 -0.745 -99.200 -91.000 PHE 15 1.000 3.253 -10.551 1.514 -99.200 -91.000 PHE 29 1.000 4.228 12.244 -4.612 -99.200 -91.000 TYR 35 0.840 9.204 -1.127 4.278 -99.200 -91.000 PHE 68 1.000 2.255 -8.011 -8.488 -99.200 -91.000 TYR 74 0.840 -8.040 0.263 0.084 -99.200 -91.000 HIS 80 0.900 -14.685 13.750 6.299 -99.200 -91.000 HIS 81 0.900 -16.790 22.021 10.122 -99.200 -91.000 HIS 82 0.900 -20.014 16.388 10.269 -99.200 -91.000 HIS 83 0.900 -17.941 19.874 3.212 -99.200 -91.000 HIS 84 0.900 -24.025 22.153 2.555 -99.200 -91.000 HIS 85 0.900 -25.492 24.584 10.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl8A12 MET 1 HA -0.00 -0.10 0.27 -0.75 4.52 3.93 2kl8A12 MET 1 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 2kl8A12 MET 1 HB3 -0.03 0.23 -0.02 -0.04 2.03 2.18 2kl8A12 MET 1 HG2 -0.01 0.09 -0.18 -0.04 2.63 2.49 2kl8A12 MET 1 HG3 0.00 -0.02 0.10 -0.04 2.56 2.60 2kl8A12 MET 1 HE3 -0.04 -0.01 -0.13 -0.04 2.10 1.88 2kl8A12 GLU 2 H -0.00 0.17 0.21 -0.55 8.60 8.43 2kl8A12 GLU 2 HA -0.00 0.27 1.05 -0.75 4.29 4.85 2kl8A12 GLU 2 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.04 2kl8A12 GLU 2 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 2kl8A12 GLU 2 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.19 2kl8A12 GLU 2 HG3 0.01 0.04 -0.11 -0.04 2.34 2.24 2kl8A12 MET 3 H 0.01 0.54 0.33 -0.55 8.47 8.80 2kl8A12 MET 3 HA 0.01 0.04 0.78 -0.75 4.52 4.60 2kl8A12 MET 3 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 2kl8A12 MET 3 HB3 -0.02 0.08 -0.13 -0.04 2.03 1.92 2kl8A12 MET 3 HG2 -0.01 0.18 0.09 -0.04 2.63 2.84 2kl8A12 MET 3 HG3 -0.00 -0.11 -0.03 -0.04 2.56 2.38 2kl8A12 MET 3 HE3 -0.09 -0.01 -0.15 -0.04 2.10 1.81 2kl8A12 ASP 4 H 0.03 0.60 0.30 -0.55 8.40 8.79 2kl8A12 ASP 4 HA 0.04 0.25 1.17 -0.75 4.63 5.34 2kl8A12 ASP 4 HB2 0.04 0.12 0.32 -0.04 2.71 3.14 2kl8A12 ASP 4 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 2kl8A12 ILE 5 H 0.07 0.77 0.33 -0.55 8.25 8.87 2kl8A12 ILE 5 HA 0.08 0.08 0.98 -0.75 4.18 4.57 2kl8A12 ILE 5 HB 0.10 -0.02 0.13 -0.04 1.89 2.06 2kl8A12 ILE 5 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.27 2kl8A12 ILE 5 HG13 0.02 -0.05 -0.33 -0.04 1.21 0.81 2kl8A12 ILE 5 HG23 -0.17 -0.00 -0.21 -0.04 0.93 0.51 2kl8A12 ILE 5 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.66 2kl8A12 ARG 6 H -0.03 0.53 0.22 -0.55 8.46 8.63 2kl8A12 ARG 6 HA 0.10 0.35 1.25 -0.75 4.34 5.28 2kl8A12 ARG 6 HB2 -0.01 0.15 0.24 -0.04 1.90 2.24 2kl8A12 ARG 6 HB3 0.04 -0.01 0.00 -0.04 1.80 1.79 2kl8A12 ARG 6 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.60 2kl8A12 ARG 6 HG3 0.06 -0.06 -0.02 -0.04 1.67 1.61 2kl8A12 ARG 6 HD2 0.04 -0.18 -0.38 -0.04 3.22 2.66 2kl8A12 ARG 6 HD3 0.02 0.05 -0.03 -0.04 3.22 3.21 2kl8A12 PHE 7 H 0.34 0.60 0.39 -0.55 8.34 9.11 2kl8A12 PHE 7 HA 0.07 0.23 1.00 -0.75 4.62 5.16 2kl8A12 PHE 7 HB2 0.19 -0.05 0.11 -0.04 3.15 3.36 2kl8A12 PHE 7 HB3 0.07 0.01 -0.05 -0.04 3.06 3.05 2kl8A12 PHE 7 HD2 0.05 0.07 -0.12 -0.04 7.28 7.24 2kl8A12 PHE 7 HE2 0.04 0.02 -0.14 -0.04 7.38 7.27 2kl8A12 PHE 7 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 2kl8A12 ARG 8 H 0.19 0.67 0.31 -0.55 8.46 9.08 2kl8A12 ARG 8 HA 0.24 0.48 1.04 -0.75 4.34 5.35 2kl8A12 ARG 8 HB2 0.08 -0.01 -0.14 -0.04 1.90 1.80 2kl8A12 ARG 8 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 2kl8A12 ARG 8 HG2 0.05 -0.05 -0.04 -0.04 1.67 1.59 2kl8A12 ARG 8 HG3 0.07 -0.03 -0.21 -0.04 1.67 1.46 2kl8A12 ARG 8 HD2 0.13 0.24 -0.01 -0.04 3.22 3.53 2kl8A12 ARG 8 HD3 0.07 -0.05 -0.06 -0.04 3.22 3.14 2kl8A12 GLY 9 H 0.30 0.64 0.35 -0.55 8.43 9.18 2kl8A12 GLY 9 HA2 0.05 0.06 0.51 -0.51 4.01 4.12 2kl8A12 GLY 9 HA3 -0.07 0.05 0.47 -0.51 4.01 3.96 2kl8A12 ASP 10 H 0.01 0.18 0.24 -0.55 8.40 8.27 2kl8A12 ASP 10 HA 0.15 0.26 0.90 -0.75 4.63 5.18 2kl8A12 ASP 10 HB2 0.06 -0.00 0.11 -0.04 2.71 2.84 2kl8A12 ASP 10 HB3 0.06 0.02 0.03 -0.04 2.70 2.77 2kl8A12 ASP 11 H -0.07 0.08 0.09 -0.55 8.40 7.95 2kl8A12 ASP 11 HA 0.02 0.07 0.60 -0.75 4.63 4.56 2kl8A12 ASP 11 HB2 -0.02 0.11 0.16 -0.04 2.71 2.91 2kl8A12 ASP 11 HB3 -0.11 0.06 0.18 -0.04 2.70 2.79 2kl8A12 LEU 12 H 0.07 0.23 0.26 -0.55 8.37 8.39 2kl8A12 LEU 12 HA 0.42 0.14 0.27 -0.75 4.35 4.42 2kl8A12 LEU 12 HB2 0.11 0.11 0.16 -0.04 1.64 1.98 2kl8A12 LEU 12 HB3 0.07 -0.05 0.14 -0.04 1.64 1.76 2kl8A12 LEU 12 HG 0.08 -0.04 -0.15 -0.04 1.64 1.49 2kl8A12 LEU 12 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 2kl8A12 LEU 12 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 2kl8A12 GLU 13 H 0.03 0.11 -0.08 -0.55 8.60 8.11 2kl8A12 GLU 13 HA 0.00 0.09 0.42 -0.75 4.29 4.05 2kl8A12 GLU 13 HB2 0.03 0.01 0.06 -0.04 2.09 2.14 2kl8A12 GLU 13 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 2kl8A12 GLU 13 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2kl8A12 GLU 13 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 2kl8A12 ALA 14 H -0.08 0.09 -0.39 -0.55 8.40 7.47 2kl8A12 ALA 14 HA -0.39 0.04 0.32 -0.75 4.34 3.56 2kl8A12 ALA 14 HB3 -0.22 0.08 0.05 -0.04 1.41 1.28 2kl8A12 PHE 15 H -0.28 0.34 -0.36 -0.55 8.34 7.48 2kl8A12 PHE 15 HA -0.28 0.04 0.31 -0.75 4.62 3.93 2kl8A12 PHE 15 HB2 -0.09 0.16 0.07 -0.04 3.15 3.25 2kl8A12 PHE 15 HB3 -0.11 -0.04 -0.08 -0.04 3.06 2.79 2kl8A12 PHE 15 HD2 -0.04 -0.03 -0.08 -0.04 7.28 7.09 2kl8A12 PHE 15 HE2 0.04 0.04 -0.39 -0.04 7.38 7.03 2kl8A12 PHE 15 HZ 0.03 0.24 -0.02 -0.04 7.32 7.54 2kl8A12 GLU 16 H -0.00 0.31 -0.17 -0.55 8.60 8.19 2kl8A12 GLU 16 HA -0.12 0.02 0.41 -0.75 4.29 3.84 2kl8A12 GLU 16 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 2kl8A12 GLU 16 HB3 -0.07 0.09 0.12 -0.04 1.99 2.09 2kl8A12 GLU 16 HG2 -0.08 -0.01 -0.18 -0.04 2.34 2.02 2kl8A12 GLU 16 HG3 -0.07 -0.02 0.01 -0.04 2.34 2.22 2kl8A12 LYS 17 H -0.24 0.70 -0.07 -0.55 8.42 8.25 2kl8A12 LYS 17 HA -0.20 -0.00 0.34 -0.75 4.32 3.70 2kl8A12 LYS 17 HB2 -0.93 0.08 0.08 -0.04 1.87 1.05 2kl8A12 LYS 17 HB3 -0.67 -0.02 -0.03 -0.04 1.79 1.03 2kl8A12 LYS 17 HG2 -0.13 0.14 -0.01 -0.04 1.46 1.42 2kl8A12 LYS 17 HG3 0.06 -0.03 -0.10 -0.04 1.46 1.35 2kl8A12 LYS 17 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 2kl8A12 LYS 17 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2kl8A12 LYS 17 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2kl8A12 LYS 17 HE3 0.08 0.00 -0.04 -0.04 2.99 3.00 2kl8A12 ALA 18 H -0.52 0.57 -0.30 -0.55 8.40 7.60 2kl8A12 ALA 18 HA -0.33 0.05 0.53 -0.75 4.34 3.83 2kl8A12 ALA 18 HB3 -0.79 0.02 0.02 -0.04 1.41 0.63 2kl8A12 LEU 19 H -0.32 0.67 0.01 -0.55 8.37 8.19 2kl8A12 LEU 19 HA -0.17 -0.01 0.31 -0.75 4.35 3.74 2kl8A12 LEU 19 HB2 -0.22 0.03 0.07 -0.04 1.64 1.48 2kl8A12 LEU 19 HB3 -0.23 0.05 0.15 -0.04 1.64 1.56 2kl8A12 LEU 19 HG -0.41 -0.02 -0.27 -0.04 1.64 0.90 2kl8A12 LEU 19 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 2kl8A12 LEU 19 HD23 -0.81 -0.01 -0.11 -0.04 0.89 -0.08 2kl8A12 LYS 20 H -0.18 0.78 -0.11 -0.55 8.42 8.35 2kl8A12 LYS 20 HA -0.11 -0.00 0.26 -0.75 4.32 3.71 2kl8A12 LYS 20 HB2 -0.11 0.16 0.10 -0.04 1.87 1.98 2kl8A12 LYS 20 HB3 -0.09 0.03 0.00 -0.04 1.79 1.70 2kl8A12 LYS 20 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.31 2kl8A12 LYS 20 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.29 2kl8A12 LYS 20 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.57 2kl8A12 LYS 20 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 2kl8A12 LYS 20 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 2kl8A12 LYS 20 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2kl8A12 GLU 21 H -0.10 0.35 -0.36 -0.55 8.60 7.94 2kl8A12 GLU 21 HA -0.02 0.05 0.50 -0.75 4.29 4.07 2kl8A12 GLU 21 HB2 -0.03 0.12 0.09 -0.04 2.09 2.23 2kl8A12 GLU 21 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 2kl8A12 GLU 21 HG2 -0.06 0.32 0.12 -0.04 2.34 2.67 2kl8A12 GLU 21 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 2kl8A12 MET 22 H -0.04 0.47 -0.13 -0.55 8.47 8.22 2kl8A12 MET 22 HA 0.04 0.01 0.47 -0.75 4.52 4.28 2kl8A12 MET 22 HB2 -0.01 0.14 0.14 -0.04 2.15 2.38 2kl8A12 MET 22 HB3 0.05 -0.07 -0.02 -0.04 2.03 1.96 2kl8A12 MET 22 HG2 0.01 0.34 0.05 -0.04 2.63 2.99 2kl8A12 MET 22 HG3 0.12 -0.05 -0.08 -0.04 2.56 2.51 2kl8A12 MET 22 HE3 0.07 -0.02 -0.04 -0.04 2.10 2.07 2kl8A12 ILE 23 H -0.04 0.71 -0.12 -0.55 8.25 8.25 2kl8A12 ILE 23 HA 0.03 0.00 0.42 -0.75 4.18 3.88 2kl8A12 ILE 23 HB -0.05 0.11 0.07 -0.04 1.89 1.99 2kl8A12 ILE 23 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 2kl8A12 ILE 23 HG13 -0.12 0.22 0.00 -0.04 1.21 1.27 2kl8A12 ILE 23 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.81 2kl8A12 ILE 23 HD13 -0.27 -0.02 -0.10 -0.04 0.88 0.45 2kl8A12 ARG 24 H -0.01 0.44 -0.27 -0.55 8.46 8.08 2kl8A12 ARG 24 HA -0.00 0.00 0.36 -0.75 4.34 3.95 2kl8A12 ARG 24 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 2kl8A12 ARG 24 HB3 0.00 0.14 0.22 -0.04 1.80 2.12 2kl8A12 ARG 24 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2kl8A12 ARG 24 HG3 -0.01 -0.00 -0.20 -0.04 1.67 1.42 2kl8A12 ARG 24 HD2 -0.01 0.00 0.06 -0.04 3.22 3.23 2kl8A12 ARG 24 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2kl8A12 GLN 25 H 0.04 0.56 -0.16 -0.55 8.47 8.36 2kl8A12 GLN 25 HA 0.03 0.04 0.48 -0.75 4.36 4.15 2kl8A12 GLN 25 HB2 0.12 0.09 0.13 -0.04 2.15 2.45 2kl8A12 GLN 25 HB3 0.24 -0.07 -0.01 -0.04 2.02 2.15 2kl8A12 GLN 25 HG2 0.05 0.19 0.06 -0.04 2.40 2.67 2kl8A12 GLN 25 HG3 0.08 -0.05 -0.02 -0.04 2.39 2.36 2kl8A12 GLN 25 HE21 0.03 0.02 -0.03 -0.04 6.97 6.94 2kl8A12 GLN 25 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.61 2kl8A12 ALA 26 H 0.11 0.58 -0.09 -0.55 8.40 8.44 2kl8A12 ALA 26 HA 0.34 -0.05 0.29 -0.75 4.34 4.16 2kl8A12 ALA 26 HB3 0.10 -0.00 0.04 -0.04 1.41 1.51 2kl8A12 ARG 27 H 0.04 0.60 -0.35 -0.55 8.46 8.20 2kl8A12 ARG 27 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2kl8A12 ARG 27 HB2 -0.01 0.20 0.09 -0.04 1.90 2.14 2kl8A12 ARG 27 HB3 -0.01 -0.08 0.01 -0.04 1.80 1.68 2kl8A12 ARG 27 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 2kl8A12 ARG 27 HG3 0.02 0.20 0.02 -0.04 1.67 1.87 2kl8A12 ARG 27 HD2 0.00 0.00 -0.11 -0.04 3.22 3.07 2kl8A12 ARG 27 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2kl8A12 LYS 28 H -0.11 0.42 -0.41 -0.55 8.42 7.77 2kl8A12 LYS 28 HA -0.18 0.03 0.54 -0.75 4.32 3.95 2kl8A12 LYS 28 HB2 -0.73 0.15 0.10 -0.04 1.87 1.34 2kl8A12 LYS 28 HB3 -0.45 -0.11 0.09 -0.04 1.79 1.28 2kl8A12 LYS 28 HG2 -0.14 0.22 0.12 -0.04 1.46 1.62 2kl8A12 LYS 28 HG3 -0.19 -0.10 0.05 -0.04 1.46 1.18 2kl8A12 LYS 28 HD2 -0.13 -0.06 0.02 -0.04 1.69 1.48 2kl8A12 LYS 28 HD3 -0.11 0.03 -0.10 -0.04 1.68 1.46 2kl8A12 LYS 28 HE2 -0.06 0.08 -0.02 -0.04 2.99 2.95 2kl8A12 LYS 28 HE3 -0.07 -0.05 -0.01 -0.04 2.99 2.82 2kl8A12 PHE 29 H -0.02 0.41 -0.36 -0.55 8.34 7.82 2kl8A12 PHE 29 HA 0.01 0.08 0.81 -0.75 4.62 4.76 2kl8A12 PHE 29 HB2 0.01 0.05 0.01 -0.04 3.15 3.17 2kl8A12 PHE 29 HB3 0.01 -0.04 -0.07 -0.04 3.06 2.91 2kl8A12 PHE 29 HD2 0.01 0.01 -0.11 -0.04 7.28 7.14 2kl8A12 PHE 29 HE2 0.00 -0.05 -0.11 -0.04 7.38 7.19 2kl8A12 PHE 29 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 2kl8A12 ALA 30 H 0.15 0.09 0.08 -0.55 8.40 8.18 2kl8A12 ALA 30 HA 0.06 0.15 0.64 -0.75 4.34 4.44 2kl8A12 ALA 30 HB3 0.05 -0.01 0.15 -0.04 1.41 1.55 2kl8A12 GLY 31 H 0.07 0.42 0.18 -0.55 8.43 8.55 2kl8A12 GLY 31 HA2 0.04 0.10 0.57 -0.51 4.01 4.20 2kl8A12 GLY 31 HA3 0.05 0.01 0.35 -0.51 4.01 3.91 2kl8A12 THR 32 H 0.03 0.60 0.31 -0.55 8.28 8.68 2kl8A12 THR 32 HA 0.04 0.15 0.91 -0.75 4.39 4.74 2kl8A12 THR 32 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 2kl8A12 THR 32 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2kl8A12 VAL 33 H 0.06 0.23 0.14 -0.55 8.24 8.12 2kl8A12 VAL 33 HA 0.06 0.29 1.13 -0.75 4.13 4.86 2kl8A12 VAL 33 HB 0.11 0.00 0.09 -0.04 2.12 2.29 2kl8A12 VAL 33 HG13 0.14 -0.02 -0.25 -0.04 0.97 0.80 2kl8A12 VAL 33 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.79 2kl8A12 THR 34 H 0.06 0.70 0.34 -0.55 8.28 8.83 2kl8A12 THR 34 HA -0.04 0.15 0.96 -0.75 4.39 4.70 2kl8A12 THR 34 HB -0.04 0.02 0.03 -0.04 4.32 4.30 2kl8A12 THR 34 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2kl8A12 TYR 35 H -0.31 0.22 0.21 -0.55 8.29 7.86 2kl8A12 TYR 35 HA 0.03 0.49 1.15 -0.75 4.56 5.47 2kl8A12 TYR 35 HB2 0.02 -0.00 -0.08 -0.04 3.06 2.96 2kl8A12 TYR 35 HB3 0.03 -0.02 -0.17 -0.04 2.98 2.79 2kl8A12 TYR 35 HD2 0.00 0.00 -0.23 -0.04 7.15 6.88 2kl8A12 TYR 35 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2kl8A12 THR 36 H 0.13 0.47 0.23 -0.55 8.28 8.56 2kl8A12 THR 36 HA 0.01 0.15 0.88 -0.75 4.39 4.68 2kl8A12 THR 36 HB -0.01 0.04 0.00 -0.04 4.32 4.32 2kl8A12 THR 36 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.98 2kl8A12 LEU 37 H 0.00 0.20 0.16 -0.55 8.37 8.18 2kl8A12 LEU 37 HA -0.11 0.34 1.03 -0.75 4.35 4.85 2kl8A12 LEU 37 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.64 2kl8A12 LEU 37 HB3 -0.18 -0.01 -0.05 -0.04 1.64 1.36 2kl8A12 LEU 37 HG -0.11 -0.01 -0.08 -0.04 1.64 1.40 2kl8A12 LEU 37 HD13 -0.37 0.03 -0.06 -0.04 0.93 0.49 2kl8A12 LEU 37 HD23 0.09 -0.02 -0.33 -0.04 0.89 0.59 2kl8A12 ASP 38 H -0.14 0.69 0.13 -0.55 8.40 8.53 2kl8A12 ASP 38 HA -0.06 0.10 0.59 -0.75 4.63 4.51 2kl8A12 ASP 38 HB2 -0.03 0.07 -0.18 -0.04 2.71 2.53 2kl8A12 ASP 38 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.76 2kl8A12 GLY 39 H -0.08 0.18 0.03 -0.55 8.43 8.01 2kl8A12 GLY 39 HA2 -0.03 0.05 0.41 -0.51 4.01 3.93 2kl8A12 GLY 39 HA3 -0.01 0.05 0.42 -0.51 4.01 3.96 2kl8A12 ASN 40 H 0.01 0.33 0.53 -0.55 8.53 8.85 2kl8A12 ASN 40 HA 0.27 0.35 0.97 -0.75 4.76 5.59 2kl8A12 ASN 40 HB2 0.08 -0.03 0.09 -0.04 2.88 2.99 2kl8A12 ASN 40 HB3 0.17 -0.09 0.19 -0.04 2.79 3.02 2kl8A12 ASN 40 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.98 2kl8A12 ASN 40 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.72 2kl8A12 ASP 41 H -0.03 0.43 0.16 -0.55 8.40 8.42 2kl8A12 ASP 41 HA 0.13 0.32 0.96 -0.75 4.63 5.29 2kl8A12 ASP 41 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 2kl8A12 ASP 41 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 2kl8A12 LEU 42 H 0.19 0.72 0.29 -0.55 8.37 9.03 2kl8A12 LEU 42 HA 0.04 0.38 0.99 -0.75 4.35 5.00 2kl8A12 LEU 42 HB2 0.13 0.00 -0.08 -0.04 1.64 1.65 2kl8A12 LEU 42 HB3 0.44 -0.04 0.18 -0.04 1.64 2.17 2kl8A12 LEU 42 HG 0.29 -0.04 -0.12 -0.04 1.64 1.73 2kl8A12 LEU 42 HD13 0.08 0.03 -0.16 -0.04 0.93 0.83 2kl8A12 LEU 42 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.79 2kl8A12 GLU 43 H 0.08 0.49 0.18 -0.55 8.60 8.80 2kl8A12 GLU 43 HA 0.10 0.14 0.83 -0.75 4.29 4.61 2kl8A12 GLU 43 HB2 0.05 -0.05 0.18 -0.04 2.09 2.24 2kl8A12 GLU 43 HB3 0.05 0.04 -0.01 -0.04 1.99 2.03 2kl8A12 GLU 43 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 2kl8A12 GLU 43 HG3 0.05 -0.04 -0.09 -0.04 2.34 2.22 2kl8A12 ILE 44 H 0.15 0.70 0.39 -0.55 8.25 8.95 2kl8A12 ILE 44 HA 0.16 0.24 1.07 -0.75 4.18 4.90 2kl8A12 ILE 44 HB 0.19 0.07 0.24 -0.04 1.89 2.35 2kl8A12 ILE 44 HG12 0.16 -0.03 -0.10 -0.04 1.49 1.48 2kl8A12 ILE 44 HG13 0.26 0.03 -0.13 -0.04 1.21 1.32 2kl8A12 ILE 44 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.83 2kl8A12 ILE 44 HD13 0.22 -0.01 -0.07 -0.04 0.88 0.97 2kl8A12 ARG 45 H 0.10 0.79 0.34 -0.55 8.46 9.13 2kl8A12 ARG 45 HA 0.05 0.24 1.17 -0.75 4.34 5.04 2kl8A12 ARG 45 HB2 0.04 -0.01 -0.08 -0.04 1.90 1.81 2kl8A12 ARG 45 HB3 0.04 -0.05 0.21 -0.04 1.80 1.95 2kl8A12 ARG 45 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 2kl8A12 ARG 45 HG3 0.03 0.04 -0.05 -0.04 1.67 1.64 2kl8A12 ARG 45 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 2kl8A12 ARG 45 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2kl8A12 ILE 46 H 0.04 0.68 0.33 -0.55 8.25 8.74 2kl8A12 ILE 46 HA 0.04 0.20 1.05 -0.75 4.18 4.71 2kl8A12 ILE 46 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 2kl8A12 ILE 46 HG12 0.06 0.02 -0.14 -0.04 1.49 1.39 2kl8A12 ILE 46 HG13 0.06 -0.05 -0.17 -0.04 1.21 1.01 2kl8A12 ILE 46 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 2kl8A12 ILE 46 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 2kl8A12 THR 47 H 0.03 0.82 0.43 -0.55 8.28 9.00 2kl8A12 THR 47 HA 0.00 0.09 0.91 -0.75 4.39 4.64 2kl8A12 THR 47 HB 0.02 -0.01 0.26 -0.04 4.32 4.55 2kl8A12 THR 47 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2kl8A12 GLY 48 H -0.01 0.64 0.15 -0.55 8.43 8.66 2kl8A12 GLY 48 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 2kl8A12 GLY 48 HA3 0.00 0.12 0.92 -0.51 4.01 4.55 2kl8A12 VAL 49 H -0.04 0.02 -0.17 -0.55 8.24 7.49 2kl8A12 VAL 49 HA -0.19 0.01 0.21 -0.75 4.13 3.41 2kl8A12 VAL 49 HB -0.23 -0.05 -0.12 -0.04 2.12 1.68 2kl8A12 VAL 49 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.65 2kl8A12 VAL 49 HG23 -0.07 -0.00 -0.08 -0.04 0.95 0.76 2kl8A12 PRO 50 HA -0.05 0.24 0.48 -0.51 4.44 4.59 2kl8A12 PRO 50 HB2 -0.05 -0.18 0.18 -0.04 2.28 2.19 2kl8A12 PRO 50 HB3 -0.04 0.17 0.15 -0.04 2.02 2.26 2kl8A12 PRO 50 HG2 -0.12 -0.16 -0.04 -0.04 2.03 1.67 2kl8A12 PRO 50 HG3 -0.06 0.11 0.06 -0.04 2.03 2.10 2kl8A12 PRO 50 HD2 -0.34 -0.01 0.11 -0.04 3.68 3.40 2kl8A12 PRO 50 HD3 -0.16 0.25 0.13 -0.04 3.65 3.84 2kl8A12 GLU 51 H -0.04 0.19 0.15 -0.55 8.60 8.36 2kl8A12 GLU 51 HA -0.04 0.11 0.32 -0.75 4.29 3.92 2kl8A12 GLU 51 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 2kl8A12 GLU 51 HB3 -0.02 -0.08 0.21 -0.04 1.99 2.05 2kl8A12 GLU 51 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 2kl8A12 GLU 51 HG3 -0.02 0.00 -0.22 -0.04 2.34 2.06 2kl8A12 GLN 52 H -0.04 0.15 0.02 -0.55 8.47 8.06 2kl8A12 GLN 52 HA -0.03 0.06 0.26 -0.75 4.36 3.90 2kl8A12 GLN 52 HB2 -0.00 0.06 0.03 -0.04 2.15 2.19 2kl8A12 GLN 52 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2kl8A12 GLN 52 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.29 2kl8A12 GLN 52 HG3 -0.04 0.04 -0.13 -0.04 2.39 2.21 2kl8A12 GLN 52 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 2kl8A12 GLN 52 HE22 0.06 0.04 -0.01 -0.04 7.69 7.73 2kl8A12 VAL 53 H -0.11 0.08 -0.58 -0.55 8.24 7.08 2kl8A12 VAL 53 HA -0.10 0.09 0.49 -0.75 4.13 3.85 2kl8A12 VAL 53 HB -0.32 0.13 -0.06 -0.04 2.12 1.83 2kl8A12 VAL 53 HG13 -0.47 -0.00 -0.10 -0.04 0.97 0.36 2kl8A12 VAL 53 HG23 -0.53 -0.01 -0.07 -0.04 0.95 0.30 2kl8A12 ARG 54 H -0.10 0.57 -0.07 -0.55 8.46 8.30 2kl8A12 ARG 54 HA -0.09 0.01 0.24 -0.75 4.34 3.75 2kl8A12 ARG 54 HB2 -0.07 0.21 -0.04 -0.04 1.90 1.96 2kl8A12 ARG 54 HB3 -0.06 0.03 0.14 -0.04 1.80 1.87 2kl8A12 ARG 54 HG2 -0.05 -0.01 -0.11 -0.04 1.67 1.46 2kl8A12 ARG 54 HG3 -0.07 -0.07 -0.25 -0.04 1.67 1.24 2kl8A12 ARG 54 HD2 -0.05 -0.03 -0.12 -0.04 3.22 2.97 2kl8A12 ARG 54 HD3 -0.08 -0.10 -0.04 -0.04 3.22 2.96 2kl8A12 LYS 55 H -0.06 0.42 -0.14 -0.55 8.42 8.10 2kl8A12 LYS 55 HA -0.06 0.03 0.36 -0.75 4.32 3.90 2kl8A12 LYS 55 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 2kl8A12 LYS 55 HB3 -0.04 0.00 0.05 -0.04 1.79 1.76 2kl8A12 LYS 55 HG2 -0.04 0.11 -0.02 -0.04 1.46 1.47 2kl8A12 LYS 55 HG3 -0.02 0.04 -0.10 -0.04 1.46 1.33 2kl8A12 LYS 55 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.58 2kl8A12 LYS 55 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 2kl8A12 LYS 55 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2kl8A12 LYS 55 HE3 -0.02 -0.05 0.07 -0.04 2.99 2.95 2kl8A12 GLU 56 H -0.04 0.26 -0.44 -0.55 8.60 7.84 2kl8A12 GLU 56 HA -0.01 0.04 0.45 -0.75 4.29 4.01 2kl8A12 GLU 56 HB2 -0.01 0.12 0.14 -0.04 2.09 2.31 2kl8A12 GLU 56 HB3 0.02 -0.03 0.02 -0.04 1.99 1.95 2kl8A12 GLU 56 HG2 -0.01 0.29 0.15 -0.04 2.34 2.73 2kl8A12 GLU 56 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2kl8A12 LEU 57 H -0.05 0.65 -0.05 -0.55 8.37 8.37 2kl8A12 LEU 57 HA 0.00 0.03 0.44 -0.75 4.35 4.07 2kl8A12 LEU 57 HB2 -0.07 0.10 0.09 -0.04 1.64 1.72 2kl8A12 LEU 57 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.49 2kl8A12 LEU 57 HG -0.06 0.24 -0.00 -0.04 1.64 1.77 2kl8A12 LEU 57 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2kl8A12 LEU 57 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.82 2kl8A12 ALA 58 H -0.11 0.60 -0.11 -0.55 8.40 8.23 2kl8A12 ALA 58 HA -0.36 0.01 0.40 -0.75 4.34 3.64 2kl8A12 ALA 58 HB3 -0.27 0.02 0.05 -0.04 1.41 1.17 2kl8A12 LYS 59 H -0.07 0.48 -0.27 -0.55 8.42 8.01 2kl8A12 LYS 59 HA -0.01 0.00 0.44 -0.75 4.32 4.00 2kl8A12 LYS 59 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 2kl8A12 LYS 59 HB3 -0.01 0.12 0.16 -0.04 1.79 2.03 2kl8A12 LYS 59 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.26 2kl8A12 LYS 59 HG3 0.01 -0.04 0.06 -0.04 1.46 1.44 2kl8A12 LYS 59 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2kl8A12 LYS 59 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2kl8A12 LYS 59 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2kl8A12 LYS 59 HE3 0.01 0.06 0.03 -0.04 2.99 3.04 2kl8A12 GLU 60 H -0.00 0.44 -0.34 -0.55 8.60 8.15 2kl8A12 GLU 60 HA 0.06 -0.00 0.43 -0.75 4.29 4.03 2kl8A12 GLU 60 HB2 0.04 0.19 0.15 -0.04 2.09 2.42 2kl8A12 GLU 60 HB3 0.06 0.06 0.09 -0.04 1.99 2.17 2kl8A12 GLU 60 HG2 0.05 0.00 -0.05 -0.04 2.34 2.30 2kl8A12 GLU 60 HG3 0.08 -0.06 -0.05 -0.04 2.34 2.27 2kl8A12 ALA 61 H 0.03 0.53 -0.16 -0.55 8.40 8.25 2kl8A12 ALA 61 HA 0.30 -0.01 0.29 -0.75 4.34 4.16 2kl8A12 ALA 61 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2kl8A12 GLU 62 H 0.08 0.34 -0.39 -0.55 8.60 8.09 2kl8A12 GLU 62 HA 0.11 0.03 0.43 -0.75 4.29 4.11 2kl8A12 GLU 62 HB2 0.06 0.19 0.16 -0.04 2.09 2.47 2kl8A12 GLU 62 HB3 0.07 -0.04 0.03 -0.04 1.99 2.00 2kl8A12 GLU 62 HG2 0.14 0.12 0.07 -0.04 2.34 2.63 2kl8A12 GLU 62 HG3 0.08 -0.02 0.04 -0.04 2.34 2.41 2kl8A12 ARG 63 H 0.08 0.40 -0.06 -0.55 8.46 8.33 2kl8A12 ARG 63 HA 0.07 -0.01 0.46 -0.75 4.34 4.10 2kl8A12 ARG 63 HB2 0.06 -0.00 0.14 -0.04 1.90 2.05 2kl8A12 ARG 63 HB3 0.09 0.16 0.21 -0.04 1.80 2.22 2kl8A12 ARG 63 HG2 0.12 0.01 -0.33 -0.04 1.67 1.43 2kl8A12 ARG 63 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 2kl8A12 ARG 63 HD2 0.07 0.03 -0.01 -0.04 3.22 3.27 2kl8A12 ARG 63 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.17 2kl8A12 LEU 64 H 0.18 0.67 -0.11 -0.55 8.37 8.56 2kl8A12 LEU 64 HA 0.42 -0.02 0.28 -0.75 4.35 4.27 2kl8A12 LEU 64 HB2 0.39 0.12 0.05 -0.04 1.64 2.16 2kl8A12 LEU 64 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.52 2kl8A12 LEU 64 HG 0.15 0.24 -0.02 -0.04 1.64 1.98 2kl8A12 LEU 64 HD13 0.11 -0.05 -0.10 -0.04 0.93 0.85 2kl8A12 LEU 64 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 2kl8A12 ALA 65 H 0.24 0.51 -0.32 -0.55 8.40 8.29 2kl8A12 ALA 65 HA 0.23 -0.04 0.34 -0.75 4.34 4.11 2kl8A12 ALA 65 HB3 0.11 0.06 0.16 -0.04 1.41 1.69 2kl8A12 LYS 66 H 0.10 0.54 -0.04 -0.55 8.42 8.48 2kl8A12 LYS 66 HA 0.03 0.02 0.30 -0.75 4.32 3.92 2kl8A12 LYS 66 HB2 0.03 0.02 0.23 -0.04 1.87 2.11 2kl8A12 LYS 66 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2kl8A12 LYS 66 HG2 0.05 0.40 0.17 -0.04 1.46 2.04 2kl8A12 LYS 66 HG3 0.03 -0.07 0.03 -0.04 1.46 1.40 2kl8A12 LYS 66 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2kl8A12 LYS 66 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2kl8A12 LYS 66 HE2 0.04 -0.03 -0.22 -0.04 2.99 2.75 2kl8A12 LYS 66 HE3 0.04 0.02 0.06 -0.04 2.99 3.07 2kl8A12 GLU 67 H -0.00 0.48 0.05 -0.55 8.60 8.58 2kl8A12 GLU 67 HA -0.12 0.07 0.35 -0.75 4.29 3.83 2kl8A12 GLU 67 HB2 -0.32 -0.03 0.10 -0.04 2.09 1.79 2kl8A12 GLU 67 HB3 -0.13 -0.03 0.10 -0.04 1.99 1.88 2kl8A12 GLU 67 HG2 -0.08 0.34 0.07 -0.04 2.34 2.64 2kl8A12 GLU 67 HG3 -0.81 -0.00 -0.16 -0.04 2.34 1.33 2kl8A12 PHE 68 H 0.08 0.30 -0.48 -0.55 8.34 7.69 2kl8A12 PHE 68 HA -0.04 0.11 0.82 -0.75 4.62 4.76 2kl8A12 PHE 68 HB2 -0.05 0.44 0.12 -0.04 3.15 3.63 2kl8A12 PHE 68 HB3 -0.10 -0.20 0.15 -0.04 3.06 2.87 2kl8A12 PHE 68 HD2 -0.04 0.11 0.05 -0.04 7.28 7.35 2kl8A12 PHE 68 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.19 2kl8A12 PHE 68 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.16 2kl8A12 ASN 69 H 0.03 0.36 -0.31 -0.55 8.53 8.06 2kl8A12 ASN 69 HA 0.01 0.09 0.35 -0.75 4.76 4.45 2kl8A12 ASN 69 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 2kl8A12 ASN 69 HB3 0.00 -0.07 0.19 -0.04 2.79 2.87 2kl8A12 ASN 69 HD21 0.01 0.03 -0.40 -0.04 7.03 6.63 2kl8A12 ASN 69 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.61 2kl8A12 ILE 70 H 0.07 0.60 -0.00 -0.55 8.25 8.37 2kl8A12 ILE 70 HA 0.01 0.11 1.05 -0.75 4.18 4.59 2kl8A12 ILE 70 HB 0.02 0.02 -0.14 -0.04 1.89 1.75 2kl8A12 ILE 70 HG12 0.10 0.06 -0.11 -0.04 1.49 1.50 2kl8A12 ILE 70 HG13 0.22 -0.06 -0.20 -0.04 1.21 1.13 2kl8A12 ILE 70 HG23 -0.22 0.01 -0.18 -0.04 0.93 0.49 2kl8A12 ILE 70 HD13 -0.13 -0.04 -0.26 -0.04 0.88 0.40 2kl8A12 THR 71 H 0.04 0.64 0.40 -0.55 8.28 8.82 2kl8A12 THR 71 HA 0.02 0.09 0.72 -0.75 4.39 4.47 2kl8A12 THR 71 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 2kl8A12 THR 71 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 2kl8A12 VAL 72 H -0.05 0.19 0.18 -0.55 8.24 8.00 2kl8A12 VAL 72 HA -0.20 0.28 1.11 -0.75 4.13 4.55 2kl8A12 VAL 72 HB -0.25 0.02 -0.14 -0.04 2.12 1.72 2kl8A12 VAL 72 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 2kl8A12 VAL 72 HG23 -0.56 -0.02 -0.25 -0.04 0.95 0.07 2kl8A12 THR 73 H -0.18 0.72 0.27 -0.55 8.28 8.55 2kl8A12 THR 73 HA -0.44 0.14 0.94 -0.75 4.39 4.27 2kl8A12 THR 73 HB -0.14 0.01 0.02 -0.04 4.32 4.16 2kl8A12 THR 73 HG23 -0.11 -0.00 -0.13 -0.04 1.22 0.93 2kl8A12 TYR 74 H -0.75 0.21 0.17 -0.55 8.29 7.37 2kl8A12 TYR 74 HA -0.06 0.17 1.17 -0.75 4.56 5.08 2kl8A12 TYR 74 HB2 -0.04 0.04 -0.03 -0.04 3.06 2.98 2kl8A12 TYR 74 HB3 -0.10 -0.08 0.07 -0.04 2.98 2.83 2kl8A12 TYR 74 HD2 -0.10 -0.02 -0.09 -0.04 7.15 6.90 2kl8A12 TYR 74 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 2kl8A12 THR 75 H 0.09 0.66 0.36 -0.55 8.28 8.84 2kl8A12 THR 75 HA 0.07 0.14 0.96 -0.75 4.39 4.81 2kl8A12 THR 75 HB 0.03 -0.03 0.15 -0.04 4.32 4.44 2kl8A12 THR 75 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 2kl8A12 ILE 76 H 0.06 0.22 0.17 -0.55 8.25 8.15 2kl8A12 ILE 76 HA 0.02 0.11 1.04 -0.75 4.18 4.60 2kl8A12 ILE 76 HB 0.02 -0.01 0.04 -0.04 1.89 1.91 2kl8A12 ILE 76 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 2kl8A12 ILE 76 HG13 0.04 -0.05 -0.30 -0.04 1.21 0.86 2kl8A12 ILE 76 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.85 2kl8A12 ILE 76 HD13 -0.09 0.01 -0.10 -0.04 0.88 0.67 2kl8A12 ARG 77 H 0.02 0.36 0.16 -0.55 8.46 8.44 2kl8A12 ARG 77 HA 0.03 0.15 0.90 -0.75 4.34 4.67 2kl8A12 ARG 77 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 2kl8A12 ARG 77 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.74 2kl8A12 ARG 77 HG2 0.02 -0.03 -0.34 -0.04 1.67 1.27 2kl8A12 ARG 77 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.56 2kl8A12 ARG 77 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.15 2kl8A12 ARG 77 HD3 0.02 0.14 0.15 -0.04 3.22 3.49 2kl8A12 LEU 78 H 0.07 0.22 0.03 -0.55 8.37 8.14 2kl8A12 LEU 78 HA 0.03 0.17 0.94 -0.75 4.35 4.74 2kl8A12 LEU 78 HB2 0.04 0.04 -0.06 -0.04 1.64 1.62 2kl8A12 LEU 78 HB3 0.11 -0.02 0.09 -0.04 1.64 1.79 2kl8A12 LEU 78 HG 0.15 -0.02 -0.40 -0.04 1.64 1.33 2kl8A12 LEU 78 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2kl8A12 LEU 78 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2kl8A12 GLU 79 H 0.01 0.20 0.04 -0.55 8.60 8.30 2kl8A12 GLU 79 HA -0.11 0.06 0.49 -0.75 4.29 3.97 2kl8A12 GLU 79 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 2kl8A12 GLU 79 HB3 -0.01 0.01 0.20 -0.04 1.99 2.15 2kl8A12 GLU 79 HG2 -0.03 -0.02 -0.16 -0.04 2.34 2.09 2kl8A12 GLU 79 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.21 2kl8A12 HIS 80 H -0.44 0.28 0.29 -0.55 8.41 8.00 2kl8A12 HIS 80 HA -0.03 0.13 0.94 -0.75 4.63 4.92 2kl8A12 HIS 80 HB2 -0.07 0.03 -0.01 -0.04 3.26 3.17 2kl8A12 HIS 80 HB3 -0.03 -0.01 -0.11 -0.04 3.20 3.02 2kl8A12 HIS 80 HD2 -0.25 -0.01 -0.13 -0.04 6.97 6.54 2kl8A12 HIS 80 HE1 -0.04 -0.04 0.08 -0.04 7.75 7.71 2kl8A12 HIS 81 H 0.06 0.14 0.11 -0.55 8.41 8.17 2kl8A12 HIS 81 HA -0.22 0.06 0.47 -0.75 4.63 4.19 2kl8A12 HIS 81 HB2 -0.07 0.00 0.04 -0.04 3.26 3.20 2kl8A12 HIS 81 HB3 -0.07 -0.00 0.03 -0.04 3.20 3.11 2kl8A12 HIS 81 HD2 -0.06 0.03 -0.32 -0.04 6.97 6.58 2kl8A12 HIS 81 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2kl8A12 HIS 82 H -0.72 0.11 0.15 -0.55 8.41 7.41 2kl8A12 HIS 82 HA -0.29 0.01 0.54 -0.75 4.63 4.14 2kl8A12 HIS 82 HB2 -0.38 -0.01 0.17 -0.04 3.26 3.00 2kl8A12 HIS 82 HB3 -0.17 0.09 0.07 -0.04 3.20 3.14 2kl8A12 HIS 82 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.90 2kl8A12 HIS 82 HE1 -0.11 -0.00 0.04 -0.04 7.75 7.63 2kl8A12 HIS 83 H -0.29 0.11 0.24 -0.55 8.41 7.92 2kl8A12 HIS 83 HA -0.04 0.07 0.21 -0.75 4.63 4.12 2kl8A12 HIS 83 HB2 -0.04 -0.05 0.11 -0.04 3.26 3.24 2kl8A12 HIS 83 HB3 -0.26 -0.00 0.05 -0.04 3.20 2.95 2kl8A12 HIS 83 HD2 0.05 -0.03 0.06 -0.04 6.97 7.00 2kl8A12 HIS 83 HE1 0.02 -0.06 0.03 -0.04 7.75 7.70 2kl8A12 HIS 84 H 0.11 0.04 -0.06 -0.55 8.41 7.95 2kl8A12 HIS 84 HA -0.03 0.23 0.88 -0.75 4.63 4.96 2kl8A12 HIS 84 HB2 0.05 -0.02 -0.01 -0.04 3.26 3.24 2kl8A12 HIS 84 HB3 0.05 0.01 0.06 -0.04 3.20 3.28 2kl8A12 HIS 84 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2kl8A12 HIS 84 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2kl8A12 HIS 85 H 0.14 0.16 0.04 -0.55 8.41 8.20 2kl8A12 HIS 85 HA 0.02 0.18 0.39 -0.75 4.63 4.47 2kl8A12 HIS 85 HB2 0.05 -0.00 0.09 -0.04 3.26 3.36 2kl8A12 HIS 85 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 2kl8A12 HIS 85 HD2 0.06 -0.01 0.03 -0.04 6.97 7.01 2kl8A12 HIS 85 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72