============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 -10.189 -4.365 39.299 -99.200 -91.000 PHE 11 1.000 -11.157 -3.690 30.906 -99.200 -91.000 HIS 20 0.900 -12.894 -0.871 28.298 -99.200 -91.000 HIS 24 0.900 -16.946 2.274 27.136 -99.200 -91.000 TYR 30 0.840 -1.521 11.922 28.984 -99.200 -91.000 TYR 34 0.840 4.977 19.189 17.964 -99.200 -91.000 PHE 39 1.000 -2.081 10.762 20.347 -99.200 -91.000 HIS 40 0.900 -5.825 5.949 25.109 -99.200 -91.000 HIS 48 0.900 0.678 12.703 17.254 -99.200 -91.000 PHE 50 1.000 9.647 10.817 21.745 -99.200 -91.000 HIS 52 0.900 3.422 16.394 14.837 -99.200 -91.000 HIS 58 0.900 11.521 2.153 20.222 -99.200 -91.000 PHE 67 1.000 11.746 0.354 12.540 -99.200 -91.000 HIS 76 0.900 12.610 -3.387 10.728 -99.200 -91.000 HIS 80 0.900 15.861 -7.316 9.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmkA3 SER 1 HA -0.59 -0.03 0.16 -0.75 4.49 3.27 2kmkA3 SER 1 HB2 -0.11 -0.03 -0.21 -0.04 3.95 3.57 2kmkA3 SER 1 HB3 -0.13 -0.02 -0.04 -0.04 3.93 3.70 2kmkA3 PHE 2 H -0.26 0.43 0.10 -0.55 8.34 8.05 2kmkA3 PHE 2 HA 0.06 0.16 0.72 -0.75 4.62 4.80 2kmkA3 PHE 2 HB2 0.16 -0.08 0.08 -0.04 3.15 3.28 2kmkA3 PHE 2 HB3 0.07 0.01 0.04 -0.04 3.06 3.14 2kmkA3 PHE 2 HD2 0.08 0.18 -0.23 -0.04 7.28 7.27 2kmkA3 PHE 2 HE2 0.04 0.09 -0.14 -0.04 7.38 7.32 2kmkA3 PHE 2 HZ 0.03 0.03 0.03 -0.04 7.32 7.37 2kmkA3 ASP 3 H 0.14 0.22 0.10 -0.55 8.40 8.32 2kmkA3 ASP 3 HA 0.11 0.13 1.04 -0.75 4.63 5.15 2kmkA3 ASP 3 HB2 0.02 0.08 -0.13 -0.04 2.71 2.63 2kmkA3 ASP 3 HB3 0.01 0.01 -0.16 -0.04 2.70 2.52 2kmkA3 CYS 4 H 0.26 0.51 0.26 -0.55 8.50 8.98 2kmkA3 CYS 4 HA 0.18 -0.03 0.37 -0.75 4.58 4.34 2kmkA3 CYS 4 HB2 0.26 0.05 0.12 -0.04 2.97 3.36 2kmkA3 CYS 4 HB3 0.19 0.02 0.29 -0.04 2.97 3.43 2kmkA3 LYS 5 H 0.08 0.09 0.22 -0.55 8.42 8.25 2kmkA3 LYS 5 HA 0.03 0.23 0.66 -0.75 4.32 4.48 2kmkA3 LYS 5 HB2 0.01 -0.07 0.11 -0.04 1.87 1.89 2kmkA3 LYS 5 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2kmkA3 LYS 5 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 2kmkA3 LYS 5 HG3 0.04 0.14 -0.03 -0.04 1.46 1.57 2kmkA3 LYS 5 HD2 0.06 -0.11 0.09 -0.04 1.69 1.70 2kmkA3 LYS 5 HD3 0.03 -0.02 0.04 -0.04 1.68 1.70 2kmkA3 LYS 5 HE2 0.06 -0.07 0.00 -0.04 2.99 2.95 2kmkA3 LYS 5 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 2kmkA3 ILE 6 H -0.06 -0.05 0.00 -0.55 8.25 7.59 2kmkA3 ILE 6 HA -0.14 0.18 0.53 -0.75 4.18 4.00 2kmkA3 ILE 6 HB -1.21 -0.17 0.18 -0.04 1.89 0.65 2kmkA3 ILE 6 HG12 -0.46 0.03 0.05 -0.04 1.49 1.08 2kmkA3 ILE 6 HG13 -0.22 0.09 0.02 -0.04 1.21 1.05 2kmkA3 ILE 6 HG23 -0.41 0.04 -0.09 -0.04 0.93 0.42 2kmkA3 ILE 6 HD13 -0.09 -0.02 -0.01 -0.04 0.88 0.72 2kmkA3 CYS 7 H 0.07 -0.02 0.01 -0.55 8.50 8.01 2kmkA3 CYS 7 HA 0.07 0.26 0.71 -0.75 4.58 4.87 2kmkA3 CYS 7 HB2 0.16 0.05 0.05 -0.04 2.97 3.20 2kmkA3 CYS 7 HB3 0.34 0.00 0.01 -0.04 2.97 3.29 2kmkA3 GLY 8 H 0.12 -0.17 -0.37 -0.55 8.43 7.47 2kmkA3 GLY 8 HA2 0.04 0.33 0.19 -0.51 4.01 4.06 2kmkA3 GLY 8 HA3 0.03 0.16 0.56 -0.51 4.01 4.26 2kmkA3 LYS 9 H 0.07 -0.03 0.10 -0.55 8.42 8.00 2kmkA3 LYS 9 HA -0.12 0.25 0.86 -0.75 4.32 4.55 2kmkA3 LYS 9 HB2 -0.19 -0.08 -0.00 -0.04 1.87 1.56 2kmkA3 LYS 9 HB3 -0.28 0.02 0.09 -0.04 1.79 1.59 2kmkA3 LYS 9 HG2 -0.01 0.15 -0.21 -0.04 1.46 1.35 2kmkA3 LYS 9 HG3 0.10 -0.11 -0.42 -0.04 1.46 0.99 2kmkA3 LYS 9 HD2 0.23 -0.05 -0.06 -0.04 1.69 1.76 2kmkA3 LYS 9 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2kmkA3 LYS 9 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 2kmkA3 LYS 9 HE3 0.07 0.08 -0.11 -0.04 2.99 2.99 2kmkA3 SER 10 H -0.39 0.17 0.15 -0.55 8.46 7.84 2kmkA3 SER 10 HA -0.22 0.21 1.11 -0.75 4.49 4.84 2kmkA3 SER 10 HB2 -0.21 -0.03 0.02 -0.04 3.95 3.69 2kmkA3 SER 10 HB3 -0.13 0.04 -0.10 -0.04 3.93 3.71 2kmkA3 PHE 11 H 0.11 0.87 0.29 -0.55 8.34 9.05 2kmkA3 PHE 11 HA 0.05 0.11 0.90 -0.75 4.62 4.92 2kmkA3 PHE 11 HB2 0.18 0.04 0.11 -0.04 3.15 3.44 2kmkA3 PHE 11 HB3 0.09 -0.13 0.01 -0.04 3.06 2.99 2kmkA3 PHE 11 HD2 0.02 0.03 -0.11 -0.04 7.28 7.18 2kmkA3 PHE 11 HE2 -0.20 -0.01 -0.08 -0.04 7.38 7.05 2kmkA3 PHE 11 HZ -1.48 -0.01 -0.10 -0.04 7.32 5.69 2kmkA3 LYS 12 H 0.12 0.20 0.14 -0.55 8.42 8.32 2kmkA3 LYS 12 HA 0.04 0.13 0.40 -0.75 4.32 4.15 2kmkA3 LYS 12 HB2 0.09 -0.06 0.10 -0.04 1.87 1.97 2kmkA3 LYS 12 HB3 0.07 0.04 0.07 -0.04 1.79 1.93 2kmkA3 LYS 12 HG2 0.02 0.03 0.04 -0.04 1.46 1.50 2kmkA3 LYS 12 HG3 -0.00 0.07 0.05 -0.04 1.46 1.53 2kmkA3 LYS 12 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 2kmkA3 LYS 12 HD3 0.02 -0.05 0.09 -0.04 1.68 1.70 2kmkA3 LYS 12 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2kmkA3 LYS 12 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 2kmkA3 ARG 13 H 0.31 -0.00 -0.37 -0.55 8.46 7.85 2kmkA3 ARG 13 HA 0.38 0.28 0.93 -0.75 4.34 5.18 2kmkA3 ARG 13 HB2 0.13 -0.02 0.10 -0.04 1.90 2.07 2kmkA3 ARG 13 HB3 0.05 -0.18 0.04 -0.04 1.80 1.67 2kmkA3 ARG 13 HG2 0.14 0.17 -0.21 -0.04 1.67 1.73 2kmkA3 ARG 13 HG3 0.08 0.03 -0.03 -0.04 1.67 1.72 2kmkA3 ARG 13 HD2 0.07 0.10 0.03 -0.04 3.22 3.39 2kmkA3 ARG 13 HD3 0.04 -0.03 0.04 -0.04 3.22 3.23 2kmkA3 SER 14 H -0.41 0.28 0.16 -0.55 8.46 7.94 2kmkA3 SER 14 HA -1.20 0.14 0.41 -0.75 4.49 3.07 2kmkA3 SER 14 HB2 -0.44 0.03 -0.02 -0.04 3.95 3.48 2kmkA3 SER 14 HB3 -1.04 0.09 0.10 -0.04 3.93 3.04 2kmkA3 SER 15 H -0.16 0.11 -0.18 -0.55 8.46 7.68 2kmkA3 SER 15 HA -0.10 0.13 0.43 -0.75 4.49 4.19 2kmkA3 SER 15 HB2 -0.05 0.05 0.11 -0.04 3.95 4.02 2kmkA3 SER 15 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 2kmkA3 THR 16 H -0.00 0.10 -0.23 -0.55 8.28 7.60 2kmkA3 THR 16 HA 0.01 0.06 0.40 -0.75 4.39 4.11 2kmkA3 THR 16 HB 0.32 0.06 0.01 -0.04 4.32 4.67 2kmkA3 THR 16 HG23 0.13 0.02 0.06 -0.04 1.22 1.39 2kmkA3 LEU 17 H -0.13 0.31 -0.49 -0.55 8.37 7.51 2kmkA3 LEU 17 HA -1.38 0.04 0.43 -0.75 4.35 2.68 2kmkA3 LEU 17 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 2kmkA3 LEU 17 HB3 -0.19 0.15 0.19 -0.04 1.64 1.75 2kmkA3 LEU 17 HG -0.11 0.02 -0.34 -0.04 1.64 1.17 2kmkA3 LEU 17 HD13 -0.08 -0.03 0.00 -0.04 0.93 0.78 2kmkA3 LEU 17 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.84 2kmkA3 SER 18 H -0.18 0.44 -0.11 -0.55 8.46 8.06 2kmkA3 SER 18 HA -0.09 0.03 0.44 -0.75 4.49 4.12 2kmkA3 SER 18 HB2 -0.07 0.05 0.28 -0.04 3.95 4.17 2kmkA3 SER 18 HB3 -0.06 -0.00 0.07 -0.04 3.93 3.90 2kmkA3 THR 19 H -0.07 0.59 0.02 -0.55 8.28 8.28 2kmkA3 THR 19 HA -0.01 0.02 0.38 -0.75 4.39 4.02 2kmkA3 THR 19 HB -0.01 0.09 0.09 -0.04 4.32 4.45 2kmkA3 THR 19 HG23 0.14 -0.00 -0.04 -0.04 1.22 1.28 2kmkA3 HIS 20 H -0.17 0.31 -0.65 -0.55 8.41 7.36 2kmkA3 HIS 20 HA -0.20 0.02 0.45 -0.75 4.63 4.15 2kmkA3 HIS 20 HB2 -0.70 0.09 0.14 -0.04 3.26 2.75 2kmkA3 HIS 20 HB3 -0.78 0.12 0.25 -0.04 3.20 2.75 2kmkA3 HIS 20 HD2 0.10 -0.02 -0.17 -0.04 6.97 6.84 2kmkA3 HIS 20 HE1 0.18 0.05 -0.03 -0.04 7.75 7.90 2kmkA3 LEU 21 H -0.08 0.95 0.12 -0.55 8.37 8.81 2kmkA3 LEU 21 HA 0.14 -0.07 0.42 -0.75 4.35 4.10 2kmkA3 LEU 21 HB2 -0.03 0.14 0.25 -0.04 1.64 1.96 2kmkA3 LEU 21 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2kmkA3 LEU 21 HG 0.02 0.10 0.09 -0.04 1.64 1.81 2kmkA3 LEU 21 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2kmkA3 LEU 21 HD23 0.11 -0.03 0.07 -0.04 0.89 1.00 2kmkA3 LEU 22 H -0.10 0.54 -0.50 -0.55 8.37 7.76 2kmkA3 LEU 22 HA -0.05 -0.01 0.49 -0.75 4.35 4.02 2kmkA3 LEU 22 HB2 -0.08 0.22 0.19 -0.04 1.64 1.93 2kmkA3 LEU 22 HB3 -0.03 -0.19 0.10 -0.04 1.64 1.48 2kmkA3 LEU 22 HG -0.04 0.29 -0.07 -0.04 1.64 1.78 2kmkA3 LEU 22 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2kmkA3 LEU 22 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2kmkA3 ILE 23 H -0.30 0.44 -0.18 -0.55 8.25 7.65 2kmkA3 ILE 23 HA -0.30 -0.02 0.45 -0.75 4.18 3.56 2kmkA3 ILE 23 HB -0.77 0.17 0.23 -0.04 1.89 1.47 2kmkA3 ILE 23 HG12 -0.39 -0.06 0.06 -0.04 1.49 1.05 2kmkA3 ILE 23 HG13 -0.37 0.23 0.15 -0.04 1.21 1.18 2kmkA3 ILE 23 HG23 -0.38 -0.02 -0.03 -0.04 0.93 0.46 2kmkA3 ILE 23 HD13 -0.29 -0.03 0.02 -0.04 0.88 0.55 2kmkA3 HIS 24 H -0.26 0.30 -0.37 -0.55 8.41 7.53 2kmkA3 HIS 24 HA -0.08 0.09 0.57 -0.75 4.63 4.46 2kmkA3 HIS 24 HB2 -0.06 0.12 0.21 -0.04 3.26 3.50 2kmkA3 HIS 24 HB3 -0.03 -0.00 0.03 -0.04 3.20 3.16 2kmkA3 HIS 24 HD2 0.04 -0.02 0.00 -0.04 6.97 6.95 2kmkA3 HIS 24 HE1 0.04 0.06 -0.04 -0.04 7.75 7.77 2kmkA3 SER 25 H 0.01 0.48 0.08 -0.55 8.46 8.48 2kmkA3 SER 25 HA 0.01 0.13 0.58 -0.75 4.49 4.46 2kmkA3 SER 25 HB2 -0.01 -0.08 0.02 -0.04 3.95 3.84 2kmkA3 SER 25 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2kmkA3 ASP 26 H -0.06 0.12 -0.87 -0.55 8.40 7.04 2kmkA3 ASP 26 HA -0.07 -0.02 0.25 -0.75 4.63 4.03 2kmkA3 ASP 26 HB2 -0.03 0.06 -0.03 -0.04 2.71 2.67 2kmkA3 ASP 26 HB3 -0.05 -0.07 0.05 -0.04 2.70 2.59 2kmkA3 THR 27 H -0.04 0.08 -0.18 -0.55 8.28 7.60 2kmkA3 THR 27 HA -0.02 0.16 0.40 -0.75 4.39 4.17 2kmkA3 THR 27 HB -0.00 -0.15 0.10 -0.04 4.32 4.23 2kmkA3 THR 27 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.06 2kmkA3 ARG 28 H 0.03 -0.04 -0.10 -0.55 8.46 7.80 2kmkA3 ARG 28 HA 0.16 -0.09 0.10 -0.75 4.34 3.75 2kmkA3 ARG 28 HB2 -0.01 0.20 -0.57 -0.04 1.90 1.48 2kmkA3 ARG 28 HB3 0.01 -0.07 -0.07 -0.04 1.80 1.62 2kmkA3 ARG 28 HG2 -0.01 0.10 -0.22 -0.04 1.67 1.50 2kmkA3 ARG 28 HG3 0.15 -0.25 -0.56 -0.04 1.67 0.97 2kmkA3 ARG 28 HD2 0.03 -0.12 -0.16 -0.04 3.22 2.93 2kmkA3 ARG 28 HD3 -0.03 0.09 -0.26 -0.04 3.22 2.98 2kmkA3 PRO 29 HA -0.13 0.19 0.33 -0.51 4.44 4.32 2kmkA3 PRO 29 HB2 -0.44 -0.02 0.12 -0.04 2.28 1.91 2kmkA3 PRO 29 HB3 -0.16 0.05 0.04 -0.04 2.02 1.91 2kmkA3 PRO 29 HG2 -0.36 -0.04 -0.09 -0.04 2.03 1.50 2kmkA3 PRO 29 HG3 -0.09 0.01 -0.00 -0.04 2.03 1.90 2kmkA3 PRO 29 HD2 0.13 -0.00 0.15 -0.04 3.68 3.91 2kmkA3 PRO 29 HD3 -0.00 0.01 -0.16 -0.04 3.65 3.45 2kmkA3 TYR 30 H 0.09 0.42 -0.89 -0.55 8.29 7.36 2kmkA3 TYR 30 HA 0.05 0.23 0.86 -0.75 4.56 4.94 2kmkA3 TYR 30 HB2 0.13 -0.07 -0.18 -0.04 3.06 2.90 2kmkA3 TYR 30 HB3 0.09 -0.05 -0.07 -0.04 2.98 2.90 2kmkA3 TYR 30 HD2 0.03 0.03 -0.32 -0.04 7.15 6.85 2kmkA3 TYR 30 HE2 0.01 0.11 -0.11 -0.04 6.85 6.82 2kmkA3 PRO 31 HA 0.06 0.13 0.60 -0.51 4.44 4.72 2kmkA3 PRO 31 HB2 0.02 0.09 -0.09 -0.04 2.28 2.26 2kmkA3 PRO 31 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 2kmkA3 PRO 31 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 2kmkA3 PRO 31 HG3 -0.01 0.06 0.00 -0.04 2.03 2.04 2kmkA3 PRO 31 HD2 0.06 0.03 0.13 -0.04 3.68 3.86 2kmkA3 PRO 31 HD3 -0.03 0.22 -0.24 -0.04 3.65 3.56 2kmkA3 CYS 32 H 0.08 0.92 0.10 -0.55 8.50 9.06 2kmkA3 CYS 32 HA 0.28 -0.07 0.43 -0.75 4.58 4.46 2kmkA3 CYS 32 HB2 0.06 0.05 0.09 -0.04 2.97 3.12 2kmkA3 CYS 32 HB3 0.10 -0.01 0.02 -0.04 2.97 3.04 2kmkA3 GLN 33 H 0.16 0.08 0.19 -0.55 8.47 8.35 2kmkA3 GLN 33 HA -0.13 0.18 0.43 -0.75 4.36 4.09 2kmkA3 GLN 33 HB2 -0.09 0.02 0.13 -0.04 2.15 2.17 2kmkA3 GLN 33 HB3 -0.66 -0.05 0.04 -0.04 2.02 1.31 2kmkA3 GLN 33 HG2 -0.45 0.03 0.10 -0.04 2.40 2.04 2kmkA3 GLN 33 HG3 -0.17 0.04 0.08 -0.04 2.39 2.30 2kmkA3 GLN 33 HE21 -0.05 -0.01 0.00 -0.04 6.97 6.87 2kmkA3 GLN 33 HE22 -0.12 0.02 0.02 -0.04 7.69 7.57 2kmkA3 TYR 34 H 0.15 -0.16 -0.35 -0.55 8.29 7.37 2kmkA3 TYR 34 HA -0.11 0.31 0.92 -0.75 4.56 4.92 2kmkA3 TYR 34 HB2 -1.35 -0.19 0.13 -0.04 3.06 1.61 2kmkA3 TYR 34 HB3 -0.52 0.10 0.00 -0.04 2.98 2.52 2kmkA3 TYR 34 HD2 -0.09 -0.04 -0.02 -0.04 7.15 6.97 2kmkA3 TYR 34 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.82 2kmkA3 CYS 35 H 0.31 0.01 0.08 -0.55 8.50 8.36 2kmkA3 CYS 35 HA 0.13 0.24 0.63 -0.75 4.58 4.84 2kmkA3 CYS 35 HB2 0.19 0.07 0.14 -0.04 2.97 3.33 2kmkA3 CYS 35 HB3 0.37 0.03 0.07 -0.04 2.97 3.40 2kmkA3 GLY 36 H 0.16 -0.09 -0.33 -0.55 8.43 7.63 2kmkA3 GLY 36 HA2 0.04 0.27 0.27 -0.51 4.01 4.08 2kmkA3 GLY 36 HA3 0.03 0.16 0.48 -0.51 4.01 4.17 2kmkA3 LYS 37 H 0.07 -0.06 -0.25 -0.55 8.42 7.62 2kmkA3 LYS 37 HA -0.16 0.09 0.36 -0.75 4.32 3.85 2kmkA3 LYS 37 HB2 -0.28 -0.13 0.07 -0.04 1.87 1.49 2kmkA3 LYS 37 HB3 -0.73 0.05 -0.07 -0.04 1.79 0.99 2kmkA3 LYS 37 HG2 -0.11 0.06 0.05 -0.04 1.46 1.42 2kmkA3 LYS 37 HG3 0.04 0.00 0.01 -0.04 1.46 1.48 2kmkA3 LYS 37 HD2 0.23 -0.06 -0.01 -0.04 1.69 1.81 2kmkA3 LYS 37 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2kmkA3 LYS 37 HE2 0.17 -0.01 -0.00 -0.04 2.99 3.11 2kmkA3 LYS 37 HE3 0.11 -0.00 -0.00 -0.04 2.99 3.06 2kmkA3 ARG 38 H -0.38 0.14 0.22 -0.55 8.46 7.89 2kmkA3 ARG 38 HA -0.12 0.17 1.05 -0.75 4.34 4.69 2kmkA3 ARG 38 HB2 -0.13 -0.05 0.10 -0.04 1.90 1.78 2kmkA3 ARG 38 HB3 -0.05 0.19 0.01 -0.04 1.80 1.91 2kmkA3 ARG 38 HG2 -0.04 0.01 -0.01 -0.04 1.67 1.58 2kmkA3 ARG 38 HG3 -0.09 0.18 -0.27 -0.04 1.67 1.45 2kmkA3 ARG 38 HD2 -0.06 0.05 0.02 -0.04 3.22 3.18 2kmkA3 ARG 38 HD3 -0.05 0.00 0.01 -0.04 3.22 3.14 2kmkA3 PHE 39 H 0.25 0.83 0.27 -0.55 8.34 9.14 2kmkA3 PHE 39 HA 0.09 0.22 0.85 -0.75 4.62 5.02 2kmkA3 PHE 39 HB2 -0.03 -0.03 -0.03 -0.04 3.15 3.02 2kmkA3 PHE 39 HB3 -0.14 -0.13 0.08 -0.04 3.06 2.84 2kmkA3 PHE 39 HD2 -0.02 0.13 -0.05 -0.04 7.28 7.29 2kmkA3 PHE 39 HE2 -0.22 0.01 -0.11 -0.04 7.38 7.02 2kmkA3 PHE 39 HZ -0.74 -0.02 -0.07 -0.04 7.32 6.45 2kmkA3 HIS 40 H -0.16 0.15 0.12 -0.55 8.41 7.98 2kmkA3 HIS 40 HA 0.25 0.18 0.84 -0.75 4.63 5.14 2kmkA3 HIS 40 HB2 0.07 0.00 0.16 -0.04 3.26 3.45 2kmkA3 HIS 40 HB3 0.05 0.03 0.01 -0.04 3.20 3.25 2kmkA3 HIS 40 HD2 0.02 -0.04 -0.08 -0.04 6.97 6.83 2kmkA3 HIS 40 HE1 0.05 0.04 0.01 -0.04 7.75 7.80 2kmkA3 GLN 41 H -0.16 0.09 -0.14 -0.55 8.47 7.72 2kmkA3 GLN 41 HA -0.21 0.24 0.82 -0.75 4.36 4.45 2kmkA3 GLN 41 HB2 -0.28 -0.09 0.08 -0.04 2.15 1.81 2kmkA3 GLN 41 HB3 -0.18 0.03 0.02 -0.04 2.02 1.85 2kmkA3 GLN 41 HG2 -0.00 0.23 -0.28 -0.04 2.40 2.31 2kmkA3 GLN 41 HG3 -0.74 -0.16 -0.42 -0.04 2.39 1.03 2kmkA3 GLN 41 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 2kmkA3 GLN 41 HE22 -0.14 -0.10 -0.04 -0.04 7.69 7.37 2kmkA3 LYS 42 H -1.36 0.28 0.01 -0.55 8.42 6.80 2kmkA3 LYS 42 HA -1.00 0.11 0.31 -0.75 4.32 2.99 2kmkA3 LYS 42 HB2 -0.45 0.12 0.14 -0.04 1.87 1.64 2kmkA3 LYS 42 HB3 -0.30 -0.15 0.18 -0.04 1.79 1.48 2kmkA3 LYS 42 HG2 -0.17 -0.02 -0.16 -0.04 1.46 1.07 2kmkA3 LYS 42 HG3 -0.08 0.06 0.01 -0.04 1.46 1.41 2kmkA3 LYS 42 HD2 0.03 0.04 0.03 -0.04 1.69 1.74 2kmkA3 LYS 42 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2kmkA3 LYS 42 HE2 0.07 0.04 -0.01 -0.04 2.99 3.06 2kmkA3 LYS 42 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 2kmkA3 SER 43 H -0.26 0.17 -0.03 -0.55 8.46 7.79 2kmkA3 SER 43 HA -0.24 0.06 0.31 -0.75 4.49 3.87 2kmkA3 SER 43 HB2 -0.16 0.04 -0.00 -0.04 3.95 3.80 2kmkA3 SER 43 HB3 -0.14 0.05 0.10 -0.04 3.93 3.90 2kmkA3 ASP 44 H -0.31 0.29 -0.73 -0.55 8.40 7.10 2kmkA3 ASP 44 HA -0.25 0.05 0.59 -0.75 4.63 4.27 2kmkA3 ASP 44 HB2 -0.29 0.05 0.21 -0.04 2.71 2.64 2kmkA3 ASP 44 HB3 -0.23 -0.01 0.06 -0.04 2.70 2.48 2kmkA3 MET 45 H -0.38 0.59 0.19 -0.55 8.47 8.33 2kmkA3 MET 45 HA -1.00 0.04 0.43 -0.75 4.52 3.24 2kmkA3 MET 45 HB2 0.03 0.04 -0.00 -0.04 2.15 2.17 2kmkA3 MET 45 HB3 -0.15 0.04 0.12 -0.04 2.03 2.00 2kmkA3 MET 45 HG2 0.04 -0.19 -0.09 -0.04 2.63 2.35 2kmkA3 MET 45 HG3 0.19 0.17 -0.31 -0.04 2.56 2.57 2kmkA3 MET 45 HE3 0.18 0.03 -0.07 -0.04 2.10 2.19 2kmkA3 LYS 46 H -0.27 0.57 -0.17 -0.55 8.42 7.99 2kmkA3 LYS 46 HA -0.12 -0.01 0.27 -0.75 4.32 3.70 2kmkA3 LYS 46 HB2 -0.39 0.06 0.03 -0.04 1.87 1.52 2kmkA3 LYS 46 HB3 -0.80 0.03 -0.03 -0.04 1.79 0.95 2kmkA3 LYS 46 HG2 -0.12 -0.04 -0.09 -0.04 1.46 1.18 2kmkA3 LYS 46 HG3 -0.15 -0.04 -0.10 -0.04 1.46 1.13 2kmkA3 LYS 46 HD2 0.04 0.03 -0.03 -0.04 1.69 1.70 2kmkA3 LYS 46 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 2kmkA3 LYS 46 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 2kmkA3 LYS 46 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2kmkA3 LYS 47 H -0.36 0.33 -0.67 -0.55 8.42 7.17 2kmkA3 LYS 47 HA -0.29 0.04 0.40 -0.75 4.32 3.71 2kmkA3 LYS 47 HB2 -0.23 0.25 0.23 -0.04 1.87 2.08 2kmkA3 LYS 47 HB3 -0.11 -0.10 0.04 -0.04 1.79 1.58 2kmkA3 LYS 47 HG2 -0.21 0.00 0.07 -0.04 1.46 1.29 2kmkA3 LYS 47 HG3 -0.21 0.21 0.15 -0.04 1.46 1.57 2kmkA3 LYS 47 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 2kmkA3 LYS 47 HD3 -0.07 -0.10 0.06 -0.04 1.68 1.53 2kmkA3 LYS 47 HE2 -0.07 -0.11 0.01 -0.04 2.99 2.77 2kmkA3 LYS 47 HE3 -0.12 0.00 0.01 -0.04 2.99 2.84 2kmkA3 HIS 48 H -0.24 0.38 -0.36 -0.55 8.41 7.65 2kmkA3 HIS 48 HA -0.10 0.04 0.50 -0.75 4.63 4.32 2kmkA3 HIS 48 HB2 -0.82 0.00 0.15 -0.04 3.26 2.55 2kmkA3 HIS 48 HB3 -0.30 0.03 0.32 -0.04 3.20 3.20 2kmkA3 HIS 48 HD2 0.41 -0.09 -0.07 -0.04 6.97 7.18 2kmkA3 HIS 48 HE1 0.19 0.04 -0.01 -0.04 7.75 7.93 2kmkA3 THR 49 H 0.20 0.50 0.10 -0.55 8.28 8.53 2kmkA3 THR 49 HA 0.43 -0.07 0.35 -0.75 4.39 4.35 2kmkA3 THR 49 HB 0.39 0.02 0.02 -0.04 4.32 4.72 2kmkA3 THR 49 HG23 0.30 -0.01 0.00 -0.04 1.22 1.47 2kmkA3 PHE 50 H 0.26 0.50 -0.86 -0.55 8.34 7.68 2kmkA3 PHE 50 HA -0.03 -0.06 0.50 -0.75 4.62 4.28 2kmkA3 PHE 50 HB2 -0.04 0.16 0.21 -0.04 3.15 3.43 2kmkA3 PHE 50 HB3 -0.03 0.03 0.09 -0.04 3.06 3.11 2kmkA3 PHE 50 HD2 0.00 -0.08 -0.11 -0.04 7.28 7.06 2kmkA3 PHE 50 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.26 2kmkA3 PHE 50 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2kmkA3 ILE 51 H -0.03 0.72 0.07 -0.55 8.25 8.46 2kmkA3 ILE 51 HA -0.08 0.04 0.56 -0.75 4.18 3.94 2kmkA3 ILE 51 HB -0.18 -0.06 0.17 -0.04 1.89 1.78 2kmkA3 ILE 51 HG12 -0.65 0.21 0.21 -0.04 1.49 1.23 2kmkA3 ILE 51 HG13 -0.72 -0.02 -0.28 -0.04 1.21 0.15 2kmkA3 ILE 51 HG23 -0.08 0.01 0.17 -0.04 0.93 0.98 2kmkA3 ILE 51 HD13 -0.35 -0.04 0.02 -0.04 0.88 0.47 2kmkA3 HIS 52 H -0.12 0.31 -0.51 -0.55 8.41 7.55 2kmkA3 HIS 52 HA -0.22 0.11 0.65 -0.75 4.63 4.42 2kmkA3 HIS 52 HB2 -0.68 0.08 0.11 -0.04 3.26 2.73 2kmkA3 HIS 52 HB3 -0.83 0.01 -0.01 -0.04 3.20 2.32 2kmkA3 HIS 52 HD2 0.08 -0.04 -0.13 -0.04 6.97 6.83 2kmkA3 HIS 52 HE1 0.11 0.06 -0.01 -0.04 7.75 7.86 2kmkA3 THR 53 H -0.09 0.34 -0.01 -0.55 8.28 7.98 2kmkA3 THR 53 HA -0.12 0.09 0.53 -0.75 4.39 4.14 2kmkA3 THR 53 HB -0.14 -0.03 0.08 -0.04 4.32 4.19 2kmkA3 THR 53 HG23 -0.04 -0.00 0.02 -0.04 1.22 1.15 2kmkA3 GLY 54 H -0.09 0.28 -0.32 -0.55 8.43 7.75 2kmkA3 GLY 54 HA2 -0.08 0.01 0.22 -0.51 4.01 3.65 2kmkA3 GLY 54 HA3 -0.08 0.08 0.50 -0.51 4.01 4.00 2kmkA3 GLU 55 H -0.14 0.21 -0.12 -0.55 8.60 8.01 2kmkA3 GLU 55 HA -0.17 0.05 0.47 -0.75 4.29 3.89 2kmkA3 GLU 55 HB2 -0.46 -0.04 0.18 -0.04 2.09 1.74 2kmkA3 GLU 55 HB3 -0.51 -0.04 -0.03 -0.04 1.99 1.38 2kmkA3 GLU 55 HG2 -0.37 0.02 -0.05 -0.04 2.34 1.90 2kmkA3 GLU 55 HG3 -0.37 0.04 -0.12 -0.04 2.34 1.86 2kmkA3 LYS 56 H -0.08 0.15 -0.02 -0.55 8.42 7.92 2kmkA3 LYS 56 HA 0.06 0.14 0.38 -0.75 4.32 4.15 2kmkA3 LYS 56 HB2 -0.08 0.02 0.02 -0.04 1.87 1.79 2kmkA3 LYS 56 HB3 -0.08 -0.15 -0.27 -0.04 1.79 1.25 2kmkA3 LYS 56 HG2 -0.07 0.13 -0.91 -0.04 1.46 0.57 2kmkA3 LYS 56 HG3 -0.10 0.00 -0.22 -0.04 1.46 1.10 2kmkA3 LYS 56 HD2 -0.09 -0.06 -0.34 -0.04 1.69 1.16 2kmkA3 LYS 56 HD3 0.00 0.19 -0.25 -0.04 1.68 1.58 2kmkA3 LYS 56 HE2 -0.06 0.05 -0.25 -0.04 2.99 2.69 2kmkA3 LYS 56 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 2kmkA3 PRO 57 HA -0.08 0.08 0.35 -0.51 4.44 4.27 2kmkA3 PRO 57 HB2 -0.29 -0.01 0.01 -0.04 2.28 1.95 2kmkA3 PRO 57 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2kmkA3 PRO 57 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2kmkA3 PRO 57 HG3 0.24 0.02 0.01 -0.04 2.03 2.26 2kmkA3 PRO 57 HD2 0.19 0.21 -0.03 -0.04 3.68 4.02 2kmkA3 PRO 57 HD3 0.04 0.03 -0.17 -0.04 3.65 3.51 2kmkA3 HIS 58 H 0.11 0.35 -0.67 -0.55 8.41 7.65 2kmkA3 HIS 58 HA 0.07 0.18 0.88 -0.75 4.63 4.99 2kmkA3 HIS 58 HB2 0.20 0.02 0.05 -0.04 3.26 3.50 2kmkA3 HIS 58 HB3 0.13 -0.07 -0.05 -0.04 3.20 3.17 2kmkA3 HIS 58 HD2 0.04 0.03 -0.08 -0.04 6.97 6.92 2kmkA3 HIS 58 HE1 0.03 0.08 -0.04 -0.04 7.75 7.77 2kmkA3 LYS 59 H 0.05 0.25 0.01 -0.55 8.42 8.18 2kmkA3 LYS 59 HA -0.01 0.17 0.85 -0.75 4.32 4.58 2kmkA3 LYS 59 HB2 0.01 -0.06 0.07 -0.04 1.87 1.86 2kmkA3 LYS 59 HB3 -0.01 0.07 -0.10 -0.04 1.79 1.71 2kmkA3 LYS 59 HG2 -0.04 0.07 -0.10 -0.04 1.46 1.34 2kmkA3 LYS 59 HG3 -0.02 -0.02 -0.15 -0.04 1.46 1.23 2kmkA3 LYS 59 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2kmkA3 LYS 59 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.56 2kmkA3 LYS 59 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 2kmkA3 LYS 59 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.85 2kmkA3 CYS 60 H 0.05 0.76 0.28 -0.55 8.50 9.05 2kmkA3 CYS 60 HA 0.15 0.07 0.66 -0.75 4.58 4.70 2kmkA3 CYS 60 HB2 0.29 0.03 0.02 -0.04 2.97 3.27 2kmkA3 CYS 60 HB3 0.19 0.11 0.12 -0.04 2.97 3.35 2kmkA3 GLN 61 H 0.07 0.20 0.20 -0.55 8.47 8.39 2kmkA3 GLN 61 HA 0.02 0.13 0.38 -0.75 4.36 4.13 2kmkA3 GLN 61 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.08 2kmkA3 GLN 61 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2kmkA3 GLN 61 HG2 0.04 -0.05 0.16 -0.04 2.40 2.51 2kmkA3 GLN 61 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 2kmkA3 GLN 61 HE21 0.05 0.14 0.14 -0.04 6.97 7.26 2kmkA3 GLN 61 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 2kmkA3 VAL 62 H 0.02 -0.03 -0.24 -0.55 8.24 7.44 2kmkA3 VAL 62 HA -0.12 0.14 0.41 -0.75 4.13 3.80 2kmkA3 VAL 62 HB -0.66 -0.13 0.10 -0.04 2.12 1.39 2kmkA3 VAL 62 HG13 -0.64 0.03 -0.06 -0.04 0.97 0.25 2kmkA3 VAL 62 HG23 -0.11 -0.00 0.02 -0.04 0.95 0.83 2kmkA3 CYS 63 H 0.09 -0.03 -0.06 -0.55 8.50 7.94 2kmkA3 CYS 63 HA 0.03 0.29 0.87 -0.75 4.58 5.02 2kmkA3 CYS 63 HB2 0.15 0.06 0.10 -0.04 2.97 3.23 2kmkA3 CYS 63 HB3 0.22 -0.02 -0.05 -0.04 2.97 3.09 2kmkA3 GLY 64 H 0.06 0.09 -0.21 -0.55 8.43 7.82 2kmkA3 GLY 64 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 2kmkA3 GLY 64 HA3 0.01 0.08 0.48 -0.51 4.01 4.06 2kmkA3 LYS 65 H 0.05 -0.05 0.01 -0.55 8.42 7.87 2kmkA3 LYS 65 HA -0.15 0.24 0.79 -0.75 4.32 4.45 2kmkA3 LYS 65 HB2 0.09 -0.02 -0.04 -0.04 1.87 1.85 2kmkA3 LYS 65 HB3 -0.25 -0.06 -0.03 -0.04 1.79 1.42 2kmkA3 LYS 65 HG2 -0.36 -0.01 0.13 -0.04 1.46 1.18 2kmkA3 LYS 65 HG3 -0.08 0.08 0.05 -0.04 1.46 1.47 2kmkA3 LYS 65 HD2 0.20 -0.02 -0.02 -0.04 1.69 1.81 2kmkA3 LYS 65 HD3 0.20 -0.03 -0.01 -0.04 1.68 1.80 2kmkA3 LYS 65 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2kmkA3 LYS 65 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 2kmkA3 ALA 66 H -0.58 0.23 0.19 -0.55 8.40 7.69 2kmkA3 ALA 66 HA -0.36 0.20 0.97 -0.75 4.34 4.39 2kmkA3 ALA 66 HB3 -0.19 0.05 -0.08 -0.04 1.41 1.15 2kmkA3 PHE 67 H 0.01 0.76 0.25 -0.55 8.34 8.81 2kmkA3 PHE 67 HA -0.01 0.19 0.91 -0.75 4.62 4.97 2kmkA3 PHE 67 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.08 2kmkA3 PHE 67 HB3 -0.04 -0.13 0.05 -0.04 3.06 2.91 2kmkA3 PHE 67 HD2 -0.05 0.07 -0.07 -0.04 7.28 7.19 2kmkA3 PHE 67 HE2 -0.29 -0.02 -0.12 -0.04 7.38 6.91 2kmkA3 PHE 67 HZ -1.18 -0.01 -0.10 -0.04 7.32 5.99 2kmkA3 SER 68 H 0.16 0.16 0.17 -0.55 8.46 8.41 2kmkA3 SER 68 HA 0.23 0.16 0.56 -0.75 4.49 4.68 2kmkA3 SER 68 HB2 0.13 0.04 0.10 -0.04 3.95 4.17 2kmkA3 SER 68 HB3 0.08 0.17 0.11 -0.04 3.93 4.25 2kmkA3 GLN 69 H 0.08 0.05 -0.05 -0.55 8.47 8.01 2kmkA3 GLN 69 HA -0.10 0.29 0.99 -0.75 4.36 4.79 2kmkA3 GLN 69 HB2 -0.09 -0.22 -0.01 -0.04 2.15 1.79 2kmkA3 GLN 69 HB3 -0.09 0.03 0.07 -0.04 2.02 1.99 2kmkA3 GLN 69 HG2 -0.01 0.13 -0.30 -0.04 2.40 2.18 2kmkA3 GLN 69 HG3 0.01 -0.02 0.02 -0.04 2.39 2.37 2kmkA3 GLN 69 HE21 -0.01 0.07 -0.05 -0.04 6.97 6.94 2kmkA3 GLN 69 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 2kmkA3 SER 70 H -0.47 0.26 0.13 -0.55 8.46 7.84 2kmkA3 SER 70 HA -0.67 0.14 0.41 -0.75 4.49 3.62 2kmkA3 SER 70 HB2 -0.13 0.08 0.14 -0.04 3.95 4.00 2kmkA3 SER 70 HB3 -0.11 0.02 0.03 -0.04 3.93 3.82 2kmkA3 SER 71 H -0.16 0.14 -0.08 -0.55 8.46 7.82 2kmkA3 SER 71 HA -0.08 0.07 0.32 -0.75 4.49 4.04 2kmkA3 SER 71 HB2 -0.06 0.05 0.08 -0.04 3.95 3.98 2kmkA3 SER 71 HB3 -0.08 -0.04 0.04 -0.04 3.93 3.81 2kmkA3 ASN 72 H -0.16 0.07 -0.67 -0.55 8.53 7.23 2kmkA3 ASN 72 HA -0.15 0.11 0.50 -0.75 4.76 4.46 2kmkA3 ASN 72 HB2 -0.09 0.07 0.11 -0.04 2.88 2.93 2kmkA3 ASN 72 HB3 -0.14 0.05 0.05 -0.04 2.79 2.71 2kmkA3 ASN 72 HD21 0.05 0.03 0.04 -0.04 7.03 7.10 2kmkA3 ASN 72 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 2kmkA3 LEU 73 H -0.26 0.29 -0.18 -0.55 8.37 7.68 2kmkA3 LEU 73 HA -0.60 0.04 0.48 -0.75 4.35 3.52 2kmkA3 LEU 73 HB2 0.03 0.04 0.02 -0.04 1.64 1.70 2kmkA3 LEU 73 HB3 -0.11 -0.00 0.23 -0.04 1.64 1.72 2kmkA3 LEU 73 HG 0.02 -0.02 -0.34 -0.04 1.64 1.27 2kmkA3 LEU 73 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 2kmkA3 LEU 73 HD23 0.17 -0.00 -0.14 -0.04 0.89 0.88 2kmkA3 ILE 74 H -0.11 0.86 0.08 -0.55 8.25 8.52 2kmkA3 ILE 74 HA -0.02 0.01 0.31 -0.75 4.18 3.71 2kmkA3 ILE 74 HB -0.06 0.03 0.08 -0.04 1.89 1.89 2kmkA3 ILE 74 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.44 2kmkA3 ILE 74 HG13 -0.04 -0.00 -0.05 -0.04 1.21 1.08 2kmkA3 ILE 74 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.74 2kmkA3 ILE 74 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 2kmkA3 THR 75 H -0.10 0.52 -0.34 -0.55 8.28 7.80 2kmkA3 THR 75 HA -0.07 0.00 0.39 -0.75 4.39 3.96 2kmkA3 THR 75 HB -0.11 0.08 0.14 -0.04 4.32 4.39 2kmkA3 THR 75 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.01 2kmkA3 HIS 76 H -0.16 0.57 -0.17 -0.55 8.41 8.12 2kmkA3 HIS 76 HA -0.22 0.00 0.42 -0.75 4.63 4.08 2kmkA3 HIS 76 HB2 -0.65 0.06 0.15 -0.04 3.26 2.79 2kmkA3 HIS 76 HB3 -0.57 0.03 0.29 -0.04 3.20 2.90 2kmkA3 HIS 76 HD2 0.11 -0.03 -0.31 -0.04 6.97 6.70 2kmkA3 HIS 76 HE1 0.24 0.04 -0.03 -0.04 7.75 7.96 2kmkA3 SER 77 H 0.01 1.06 -0.06 -0.55 8.46 8.92 2kmkA3 SER 77 HA 0.20 -0.03 0.44 -0.75 4.49 4.35 2kmkA3 SER 77 HB2 0.13 -0.06 0.01 -0.04 3.95 3.99 2kmkA3 SER 77 HB3 0.04 0.11 0.04 -0.04 3.93 4.08 2kmkA3 ARG 78 H -0.05 0.62 -0.29 -0.55 8.46 8.19 2kmkA3 ARG 78 HA -0.02 0.01 0.33 -0.75 4.34 3.91 2kmkA3 ARG 78 HB2 -0.06 0.19 0.23 -0.04 1.90 2.21 2kmkA3 ARG 78 HB3 -0.04 -0.12 -0.02 -0.04 1.80 1.57 2kmkA3 ARG 78 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.55 2kmkA3 ARG 78 HG3 -0.03 0.19 0.02 -0.04 1.67 1.81 2kmkA3 ARG 78 HD2 -0.04 -0.03 -0.10 -0.04 3.22 3.01 2kmkA3 ARG 78 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2kmkA3 LYS 79 H -0.18 0.47 -0.47 -0.55 8.42 7.70 2kmkA3 LYS 79 HA -0.12 -0.16 0.45 -0.75 4.32 3.74 2kmkA3 LYS 79 HB2 -0.35 0.16 0.23 -0.04 1.87 1.87 2kmkA3 LYS 79 HB3 -0.40 0.01 0.01 -0.04 1.79 1.37 2kmkA3 LYS 79 HG2 -0.17 0.02 0.03 -0.04 1.46 1.30 2kmkA3 LYS 79 HG3 -0.12 -0.13 0.07 -0.04 1.46 1.24 2kmkA3 LYS 79 HD2 -0.13 0.09 -0.01 -0.04 1.69 1.60 2kmkA3 LYS 79 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.49 2kmkA3 LYS 79 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.87 2kmkA3 LYS 79 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2kmkA3 HIS 80 H -0.26 0.37 -0.14 -0.55 8.41 7.83 2kmkA3 HIS 80 HA -0.04 0.04 0.43 -0.75 4.63 4.30 2kmkA3 HIS 80 HB2 -0.01 0.09 0.15 -0.04 3.26 3.46 2kmkA3 HIS 80 HB3 0.00 -0.01 0.02 -0.04 3.20 3.17 2kmkA3 HIS 80 HD2 0.13 -0.06 -0.01 -0.04 6.97 6.98 2kmkA3 HIS 80 HE1 0.03 0.05 -0.05 -0.04 7.75 7.73 2kmkA3 THR 81 H 0.04 0.55 -0.30 -0.55 8.28 8.02 2kmkA3 THR 81 HA 0.03 0.16 0.74 -0.75 4.39 4.58 2kmkA3 THR 81 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 2kmkA3 THR 81 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.15 2kmkA3 GLY 82 H -0.01 0.35 -0.53 -0.55 8.43 7.69 2kmkA3 GLY 82 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.69 2kmkA3 GLY 82 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.72