============================================================================= 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 -9.728 -4.816 39.213 -99.200 -91.000 PHE 11 1.000 -11.713 -4.050 31.033 -99.200 -91.000 HIS 20 0.900 -13.394 -1.024 28.633 -99.200 -91.000 HIS 24 0.900 -17.400 2.168 27.361 -99.200 -91.000 TYR 30 0.840 -1.580 12.390 28.889 -99.200 -91.000 TYR 34 0.840 5.207 19.419 17.871 -99.200 -91.000 PHE 39 1.000 -2.141 11.308 20.084 -99.200 -91.000 HIS 40 0.900 -5.855 6.821 28.315 -99.200 -91.000 HIS 48 0.900 0.704 13.071 17.288 -99.200 -91.000 PHE 50 1.000 10.135 10.975 21.396 -99.200 -91.000 HIS 52 0.900 3.515 16.642 14.825 -99.200 -91.000 HIS 58 0.900 11.984 1.689 20.459 -99.200 -91.000 PHE 67 1.000 12.165 0.317 12.485 -99.200 -91.000 HIS 76 0.900 12.831 -3.509 10.898 -99.200 -91.000 HIS 80 0.900 15.878 -7.489 9.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmkA10 SER 1 HA -0.56 -0.03 0.21 -0.75 4.49 3.36 2kmkA10 SER 1 HB2 -0.17 -0.02 -0.02 -0.04 3.95 3.70 2kmkA10 SER 1 HB3 -0.15 -0.01 -0.06 -0.04 3.93 3.67 2kmkA10 PHE 2 H -0.25 0.69 0.21 -0.55 8.34 8.44 2kmkA10 PHE 2 HA 0.05 0.19 0.95 -0.75 4.62 5.06 2kmkA10 PHE 2 HB2 0.18 -0.10 0.06 -0.04 3.15 3.25 2kmkA10 PHE 2 HB3 0.09 0.01 0.02 -0.04 3.06 3.15 2kmkA10 PHE 2 HD2 0.08 0.04 -0.33 -0.04 7.28 7.03 2kmkA10 PHE 2 HE2 0.04 0.02 -0.16 -0.04 7.38 7.24 2kmkA10 PHE 2 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 2kmkA10 ASP 3 H 0.14 0.23 0.15 -0.55 8.40 8.38 2kmkA10 ASP 3 HA -0.03 0.14 1.10 -0.75 4.63 5.08 2kmkA10 ASP 3 HB2 0.02 0.02 0.02 -0.04 2.71 2.73 2kmkA10 ASP 3 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.66 2kmkA10 CYS 4 H 0.04 0.62 0.36 -0.55 8.50 8.96 2kmkA10 CYS 4 HA 0.20 0.10 0.62 -0.75 4.58 4.74 2kmkA10 CYS 4 HB2 0.30 0.08 0.08 -0.04 2.97 3.39 2kmkA10 CYS 4 HB3 0.14 0.05 0.30 -0.04 2.97 3.42 2kmkA10 LYS 5 H 0.11 0.22 0.13 -0.55 8.42 8.32 2kmkA10 LYS 5 HA 0.03 0.18 0.65 -0.75 4.32 4.43 2kmkA10 LYS 5 HB2 0.03 0.01 0.15 -0.04 1.87 2.02 2kmkA10 LYS 5 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 2kmkA10 LYS 5 HG2 0.04 0.03 -0.09 -0.04 1.46 1.40 2kmkA10 LYS 5 HG3 0.07 0.00 0.06 -0.04 1.46 1.55 2kmkA10 LYS 5 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 2kmkA10 LYS 5 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 2kmkA10 LYS 5 HE2 0.04 -0.00 0.02 -0.04 2.99 3.00 2kmkA10 LYS 5 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 2kmkA10 ILE 6 H 0.07 -0.09 -0.54 -0.55 8.25 7.14 2kmkA10 ILE 6 HA -0.12 0.28 0.89 -0.75 4.18 4.48 2kmkA10 ILE 6 HB -0.47 -0.07 -0.02 -0.04 1.89 1.29 2kmkA10 ILE 6 HG12 0.04 -0.27 -0.53 -0.04 1.49 0.69 2kmkA10 ILE 6 HG13 0.07 0.01 -0.07 -0.04 1.21 1.19 2kmkA10 ILE 6 HG23 -0.73 0.02 0.01 -0.04 0.93 0.18 2kmkA10 ILE 6 HD13 -0.05 0.07 -0.02 -0.04 0.88 0.83 2kmkA10 CYS 7 H 0.10 -0.23 0.10 -0.55 8.50 7.93 2kmkA10 CYS 7 HA 0.03 0.27 0.84 -0.75 4.58 4.96 2kmkA10 CYS 7 HB2 0.17 0.05 0.02 -0.04 2.97 3.17 2kmkA10 CYS 7 HB3 0.26 0.06 -0.16 -0.04 2.97 3.09 2kmkA10 GLY 8 H 0.10 -0.17 0.21 -0.55 8.43 8.03 2kmkA10 GLY 8 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 2kmkA10 GLY 8 HA3 0.02 0.24 0.91 -0.51 4.01 4.66 2kmkA10 LYS 9 H -0.01 0.02 0.29 -0.55 8.42 8.16 2kmkA10 LYS 9 HA -0.15 0.23 0.86 -0.75 4.32 4.50 2kmkA10 LYS 9 HB2 -0.10 -0.08 0.03 -0.04 1.87 1.68 2kmkA10 LYS 9 HB3 -0.26 0.05 0.11 -0.04 1.79 1.64 2kmkA10 LYS 9 HG2 -0.02 0.11 -0.05 -0.04 1.46 1.46 2kmkA10 LYS 9 HG3 0.06 -0.11 -0.61 -0.04 1.46 0.75 2kmkA10 LYS 9 HD2 0.25 -0.04 -0.08 -0.04 1.69 1.77 2kmkA10 LYS 9 HD3 0.11 0.00 -0.03 -0.04 1.68 1.72 2kmkA10 LYS 9 HE2 0.08 0.05 -0.10 -0.04 2.99 2.97 2kmkA10 LYS 9 HE3 0.11 -0.00 -0.05 -0.04 2.99 3.01 2kmkA10 SER 10 H -0.42 0.18 0.18 -0.55 8.46 7.85 2kmkA10 SER 10 HA -0.54 0.17 1.06 -0.75 4.49 4.43 2kmkA10 SER 10 HB2 -0.20 0.05 -0.07 -0.04 3.95 3.69 2kmkA10 SER 10 HB3 -0.21 0.01 -0.10 -0.04 3.93 3.59 2kmkA10 PHE 11 H -0.13 0.95 0.35 -0.55 8.34 8.95 2kmkA10 PHE 11 HA 0.04 0.10 0.89 -0.75 4.62 4.89 2kmkA10 PHE 11 HB2 0.19 0.03 0.07 -0.04 3.15 3.40 2kmkA10 PHE 11 HB3 0.10 -0.11 0.02 -0.04 3.06 3.04 2kmkA10 PHE 11 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 2kmkA10 PHE 11 HE2 -0.22 -0.03 -0.08 -0.04 7.38 7.01 2kmkA10 PHE 11 HZ -1.40 -0.03 -0.10 -0.04 7.32 5.75 2kmkA10 LYS 12 H 0.16 0.19 0.16 -0.55 8.42 8.37 2kmkA10 LYS 12 HA -0.04 0.14 0.49 -0.75 4.32 4.16 2kmkA10 LYS 12 HB2 0.09 -0.04 0.07 -0.04 1.87 1.94 2kmkA10 LYS 12 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 2kmkA10 LYS 12 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 2kmkA10 LYS 12 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2kmkA10 LYS 12 HD2 -0.03 0.03 0.02 -0.04 1.69 1.68 2kmkA10 LYS 12 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.60 2kmkA10 LYS 12 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 2kmkA10 LYS 12 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.91 2kmkA10 ARG 13 H 0.30 0.01 -0.14 -0.55 8.46 8.07 2kmkA10 ARG 13 HA 0.37 0.26 0.86 -0.75 4.34 5.07 2kmkA10 ARG 13 HB2 0.11 -0.25 0.05 -0.04 1.90 1.76 2kmkA10 ARG 13 HB3 0.10 0.07 0.08 -0.04 1.80 2.01 2kmkA10 ARG 13 HG2 0.09 0.10 -0.02 -0.04 1.67 1.79 2kmkA10 ARG 13 HG3 0.14 0.05 -0.37 -0.04 1.67 1.45 2kmkA10 ARG 13 HD2 0.19 -0.13 0.14 -0.04 3.22 3.38 2kmkA10 ARG 13 HD3 0.11 0.05 0.04 -0.04 3.22 3.37 2kmkA10 SER 14 H -0.12 0.28 0.15 -0.55 8.46 8.23 2kmkA10 SER 14 HA -0.62 0.14 0.43 -0.75 4.49 3.68 2kmkA10 SER 14 HB2 -0.95 0.11 0.13 -0.04 3.95 3.20 2kmkA10 SER 14 HB3 -0.30 0.02 0.07 -0.04 3.93 3.68 2kmkA10 SER 15 H -0.07 0.12 -0.14 -0.55 8.46 7.83 2kmkA10 SER 15 HA -0.05 0.10 0.39 -0.75 4.49 4.18 2kmkA10 SER 15 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.93 2kmkA10 SER 15 HB3 -0.02 0.08 0.09 -0.04 3.93 4.04 2kmkA10 THR 16 H 0.00 0.11 -0.40 -0.55 8.28 7.44 2kmkA10 THR 16 HA -0.05 0.09 0.45 -0.75 4.39 4.13 2kmkA10 THR 16 HB 0.12 0.02 0.11 -0.04 4.32 4.53 2kmkA10 THR 16 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2kmkA10 LEU 17 H -0.11 0.27 -0.31 -0.55 8.37 7.66 2kmkA10 LEU 17 HA -0.89 0.06 0.48 -0.75 4.35 3.26 2kmkA10 LEU 17 HB2 0.19 0.03 0.01 -0.04 1.64 1.83 2kmkA10 LEU 17 HB3 -0.13 0.02 0.22 -0.04 1.64 1.70 2kmkA10 LEU 17 HG -0.05 0.02 -0.36 -0.04 1.64 1.21 2kmkA10 LEU 17 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.88 2kmkA10 LEU 17 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 2kmkA10 SER 18 H -0.14 1.00 0.10 -0.55 8.46 8.87 2kmkA10 SER 18 HA -0.08 0.02 0.36 -0.75 4.49 4.04 2kmkA10 SER 18 HB2 -0.06 0.02 0.23 -0.04 3.95 4.09 2kmkA10 SER 18 HB3 -0.05 0.02 0.03 -0.04 3.93 3.89 2kmkA10 THR 19 H -0.07 0.62 -0.09 -0.55 8.28 8.18 2kmkA10 THR 19 HA -0.25 0.03 0.34 -0.75 4.39 3.76 2kmkA10 THR 19 HB -0.04 0.06 0.11 -0.04 4.32 4.41 2kmkA10 THR 19 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 2kmkA10 HIS 20 H -0.18 0.33 -0.65 -0.55 8.41 7.37 2kmkA10 HIS 20 HA -0.25 0.00 0.49 -0.75 4.63 4.12 2kmkA10 HIS 20 HB2 -0.74 0.09 0.16 -0.04 3.26 2.73 2kmkA10 HIS 20 HB3 -0.67 0.07 0.29 -0.04 3.20 2.85 2kmkA10 HIS 20 HD2 0.09 -0.00 -0.24 -0.04 6.97 6.77 2kmkA10 HIS 20 HE1 0.22 0.02 -0.03 -0.04 7.75 7.92 2kmkA10 LEU 21 H -0.06 0.97 0.12 -0.55 8.37 8.85 2kmkA10 LEU 21 HA 0.12 -0.05 0.40 -0.75 4.35 4.07 2kmkA10 LEU 21 HB2 -0.03 0.13 0.17 -0.04 1.64 1.87 2kmkA10 LEU 21 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 2kmkA10 LEU 21 HG 0.09 0.00 0.02 -0.04 1.64 1.71 2kmkA10 LEU 21 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2kmkA10 LEU 21 HD23 0.13 -0.02 0.03 -0.04 0.89 0.98 2kmkA10 LEU 22 H -0.17 0.49 -0.57 -0.55 8.37 7.57 2kmkA10 LEU 22 HA -0.13 -0.02 0.41 -0.75 4.35 3.85 2kmkA10 LEU 22 HB2 -0.43 0.25 0.18 -0.04 1.64 1.60 2kmkA10 LEU 22 HB3 -0.31 -0.03 0.11 -0.04 1.64 1.36 2kmkA10 LEU 22 HG -0.16 0.36 -0.14 -0.04 1.64 1.66 2kmkA10 LEU 22 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.64 2kmkA10 LEU 22 HD23 -0.07 -0.03 -0.09 -0.04 0.89 0.65 2kmkA10 ILE 23 H -0.36 0.35 -0.25 -0.55 8.25 7.45 2kmkA10 ILE 23 HA -0.23 -0.01 0.42 -0.75 4.18 3.60 2kmkA10 ILE 23 HB -0.84 0.17 0.26 -0.04 1.89 1.43 2kmkA10 ILE 23 HG12 -0.20 -0.05 0.04 -0.04 1.49 1.24 2kmkA10 ILE 23 HG13 -0.31 0.20 0.11 -0.04 1.21 1.17 2kmkA10 ILE 23 HG23 -0.36 -0.02 -0.07 -0.04 0.93 0.43 2kmkA10 ILE 23 HD13 -0.31 -0.03 0.02 -0.04 0.88 0.51 2kmkA10 HIS 24 H -0.45 0.31 -0.19 -0.55 8.41 7.54 2kmkA10 HIS 24 HA -0.06 0.07 0.45 -0.75 4.63 4.33 2kmkA10 HIS 24 HB2 -0.04 0.03 0.18 -0.04 3.26 3.40 2kmkA10 HIS 24 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 2kmkA10 HIS 24 HD2 0.08 -0.05 -0.02 -0.04 6.97 6.93 2kmkA10 HIS 24 HE1 0.04 0.01 -0.11 -0.04 7.75 7.64 2kmkA10 SER 25 H 0.02 0.53 0.07 -0.55 8.46 8.53 2kmkA10 SER 25 HA 0.01 -0.00 0.32 -0.75 4.49 4.06 2kmkA10 SER 25 HB2 -0.04 -0.04 -0.00 -0.04 3.95 3.83 2kmkA10 SER 25 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 2kmkA10 ASP 26 H -0.07 0.14 -1.23 -0.55 8.40 6.69 2kmkA10 ASP 26 HA -0.08 0.02 0.26 -0.75 4.63 4.09 2kmkA10 ASP 26 HB2 -0.03 0.05 0.09 -0.04 2.71 2.79 2kmkA10 ASP 26 HB3 -0.04 -0.13 0.11 -0.04 2.70 2.60 2kmkA10 THR 27 H -0.10 0.25 -0.11 -0.55 8.28 7.78 2kmkA10 THR 27 HA -0.03 0.14 0.63 -0.75 4.39 4.38 2kmkA10 THR 27 HB -0.07 -0.07 0.15 -0.04 4.32 4.29 2kmkA10 THR 27 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 2kmkA10 ARG 28 H -0.01 0.28 0.00 -0.55 8.46 8.18 2kmkA10 ARG 28 HA 0.14 0.13 0.77 -0.75 4.34 4.63 2kmkA10 ARG 28 HB2 -0.02 0.08 -0.05 -0.04 1.90 1.87 2kmkA10 ARG 28 HB3 -0.00 -0.07 -0.13 -0.04 1.80 1.56 2kmkA10 ARG 28 HG2 -0.02 0.05 -0.32 -0.04 1.67 1.34 2kmkA10 ARG 28 HG3 0.12 -0.16 -0.69 -0.04 1.67 0.90 2kmkA10 ARG 28 HD2 0.02 0.18 -0.87 -0.04 3.22 2.51 2kmkA10 ARG 28 HD3 -0.02 0.12 -0.51 -0.04 3.22 2.77 2kmkA10 PRO 29 HA -0.10 0.13 0.46 -0.51 4.44 4.42 2kmkA10 PRO 29 HB2 -0.36 -0.01 0.13 -0.04 2.28 2.00 2kmkA10 PRO 29 HB3 -0.13 0.02 0.06 -0.04 2.02 1.93 2kmkA10 PRO 29 HG2 -0.29 -0.01 -0.03 -0.04 2.03 1.65 2kmkA10 PRO 29 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.95 2kmkA10 PRO 29 HD2 0.24 0.12 0.19 -0.04 3.68 4.19 2kmkA10 PRO 29 HD3 0.07 0.13 -0.48 -0.04 3.65 3.33 2kmkA10 TYR 30 H 0.12 0.38 -0.56 -0.55 8.29 7.68 2kmkA10 TYR 30 HA 0.05 0.23 0.85 -0.75 4.56 4.93 2kmkA10 TYR 30 HB2 0.13 0.02 -0.20 -0.04 3.06 2.97 2kmkA10 TYR 30 HB3 0.10 -0.08 -0.10 -0.04 2.98 2.86 2kmkA10 TYR 30 HD2 0.03 0.08 -0.28 -0.04 7.15 6.94 2kmkA10 TYR 30 HE2 0.00 0.11 0.00 -0.04 6.85 6.93 2kmkA10 PRO 31 HA 0.02 0.15 0.67 -0.51 4.44 4.77 2kmkA10 PRO 31 HB2 0.01 0.11 -0.02 -0.04 2.28 2.34 2kmkA10 PRO 31 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 2kmkA10 PRO 31 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2kmkA10 PRO 31 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 2kmkA10 PRO 31 HD2 0.03 0.03 0.13 -0.04 3.68 3.84 2kmkA10 PRO 31 HD3 -0.05 0.26 -0.37 -0.04 3.65 3.46 2kmkA10 CYS 32 H 0.05 1.06 0.11 -0.55 8.50 9.17 2kmkA10 CYS 32 HA 0.27 -0.08 0.28 -0.75 4.58 4.29 2kmkA10 CYS 32 HB2 0.06 0.03 -0.05 -0.04 2.97 2.97 2kmkA10 CYS 32 HB3 0.10 0.09 -0.16 -0.04 2.97 2.95 2kmkA10 GLN 33 H 0.20 0.05 0.15 -0.55 8.47 8.32 2kmkA10 GLN 33 HA -0.14 0.23 0.59 -0.75 4.36 4.28 2kmkA10 GLN 33 HB2 -0.91 0.03 0.01 -0.04 2.15 1.23 2kmkA10 GLN 33 HB3 -0.20 0.06 0.11 -0.04 2.02 1.95 2kmkA10 GLN 33 HG2 0.23 -0.14 0.13 -0.04 2.40 2.58 2kmkA10 GLN 33 HG3 0.10 0.03 0.03 -0.04 2.39 2.50 2kmkA10 GLN 33 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2kmkA10 GLN 33 HE22 0.09 0.03 -0.06 -0.04 7.69 7.71 2kmkA10 TYR 34 H 0.17 -0.12 -0.24 -0.55 8.29 7.55 2kmkA10 TYR 34 HA -0.10 0.35 0.99 -0.75 4.56 5.05 2kmkA10 TYR 34 HB2 -1.17 -0.20 0.16 -0.04 3.06 1.80 2kmkA10 TYR 34 HB3 -0.42 0.10 0.03 -0.04 2.98 2.65 2kmkA10 TYR 34 HD2 -0.08 -0.05 -0.01 -0.04 7.15 6.98 2kmkA10 TYR 34 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 2kmkA10 CYS 35 H 0.27 0.07 0.07 -0.55 8.50 8.36 2kmkA10 CYS 35 HA 0.13 0.23 0.53 -0.75 4.58 4.72 2kmkA10 CYS 35 HB2 0.19 0.08 0.17 -0.04 2.97 3.37 2kmkA10 CYS 35 HB3 0.36 0.03 0.09 -0.04 2.97 3.41 2kmkA10 GLY 36 H 0.11 0.01 -1.18 -0.55 8.43 6.82 2kmkA10 GLY 36 HA2 0.04 0.34 0.17 -0.51 4.01 4.04 2kmkA10 GLY 36 HA3 0.02 0.05 0.19 -0.51 4.01 3.76 2kmkA10 LYS 37 H 0.09 -0.12 -0.80 -0.55 8.42 7.04 2kmkA10 LYS 37 HA -0.11 0.11 0.35 -0.75 4.32 3.92 2kmkA10 LYS 37 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 2kmkA10 LYS 37 HB3 -0.30 -0.11 -0.03 -0.04 1.79 1.31 2kmkA10 LYS 37 HG2 -0.49 -0.05 0.15 -0.04 1.46 1.03 2kmkA10 LYS 37 HG3 -0.13 0.05 0.11 -0.04 1.46 1.45 2kmkA10 LYS 37 HD2 0.11 -0.02 0.01 -0.04 1.69 1.76 2kmkA10 LYS 37 HD3 -0.15 -0.04 -0.03 -0.04 1.68 1.42 2kmkA10 LYS 37 HE2 -0.10 0.04 0.03 -0.04 2.99 2.92 2kmkA10 LYS 37 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2kmkA10 ARG 38 H -0.43 0.15 0.20 -0.55 8.46 7.82 2kmkA10 ARG 38 HA -0.20 0.16 0.96 -0.75 4.34 4.51 2kmkA10 ARG 38 HB2 -0.15 -0.05 0.05 -0.04 1.90 1.70 2kmkA10 ARG 38 HB3 -0.08 0.12 -0.03 -0.04 1.80 1.77 2kmkA10 ARG 38 HG2 -0.06 0.04 -0.09 -0.04 1.67 1.51 2kmkA10 ARG 38 HG3 -0.11 -0.04 -0.26 -0.04 1.67 1.22 2kmkA10 ARG 38 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 2kmkA10 ARG 38 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 2kmkA10 PHE 39 H 0.12 0.78 0.21 -0.55 8.34 8.89 2kmkA10 PHE 39 HA 0.04 0.20 0.84 -0.75 4.62 4.94 2kmkA10 PHE 39 HB2 0.02 0.01 -0.06 -0.04 3.15 3.08 2kmkA10 PHE 39 HB3 -0.02 -0.16 0.05 -0.04 3.06 2.89 2kmkA10 PHE 39 HD2 -0.02 0.08 -0.09 -0.04 7.28 7.21 2kmkA10 PHE 39 HE2 -0.36 -0.02 -0.13 -0.04 7.38 6.83 2kmkA10 PHE 39 HZ -0.51 -0.00 -0.09 -0.04 7.32 6.68 2kmkA10 HIS 40 H 0.26 0.10 0.14 -0.55 8.41 8.36 2kmkA10 HIS 40 HA 0.21 0.22 0.87 -0.75 4.63 5.18 2kmkA10 HIS 40 HB2 0.05 0.29 0.07 -0.04 3.26 3.63 2kmkA10 HIS 40 HB3 0.06 -0.07 0.10 -0.04 3.20 3.24 2kmkA10 HIS 40 HD2 -0.00 -0.01 -0.05 -0.04 6.97 6.86 2kmkA10 HIS 40 HE1 0.03 -0.04 0.00 -0.04 7.75 7.70 2kmkA10 GLN 41 H -0.12 0.03 0.04 -0.55 8.47 7.86 2kmkA10 GLN 41 HA -0.55 0.29 0.97 -0.75 4.36 4.32 2kmkA10 GLN 41 HB2 -0.29 -0.10 0.14 -0.04 2.15 1.87 2kmkA10 GLN 41 HB3 -0.34 0.02 0.03 -0.04 2.02 1.69 2kmkA10 GLN 41 HG2 -1.27 0.16 -0.20 -0.04 2.40 1.05 2kmkA10 GLN 41 HG3 -0.57 -0.06 -0.11 -0.04 2.39 1.61 2kmkA10 GLN 41 HE21 0.17 0.06 -0.04 -0.04 6.97 7.12 2kmkA10 GLN 41 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2kmkA10 LYS 42 H -1.32 0.31 0.05 -0.55 8.42 6.91 2kmkA10 LYS 42 HA -0.99 0.11 0.28 -0.75 4.32 2.97 2kmkA10 LYS 42 HB2 -0.55 0.13 0.12 -0.04 1.87 1.53 2kmkA10 LYS 42 HB3 -0.32 -0.12 0.14 -0.04 1.79 1.45 2kmkA10 LYS 42 HG2 -0.15 -0.04 -0.27 -0.04 1.46 0.96 2kmkA10 LYS 42 HG3 -0.04 0.06 -0.01 -0.04 1.46 1.42 2kmkA10 LYS 42 HD2 0.08 0.06 0.00 -0.04 1.69 1.78 2kmkA10 LYS 42 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2kmkA10 LYS 42 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 2kmkA10 LYS 42 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 2kmkA10 SER 43 H -0.29 0.15 -0.11 -0.55 8.46 7.67 2kmkA10 SER 43 HA -0.21 0.07 0.35 -0.75 4.49 3.94 2kmkA10 SER 43 HB2 -0.15 0.05 0.05 -0.04 3.95 3.86 2kmkA10 SER 43 HB3 -0.15 0.04 0.10 -0.04 3.93 3.87 2kmkA10 ASP 44 H -0.28 0.30 -0.52 -0.55 8.40 7.35 2kmkA10 ASP 44 HA -0.20 0.05 0.53 -0.75 4.63 4.25 2kmkA10 ASP 44 HB2 -0.17 0.04 0.22 -0.04 2.71 2.76 2kmkA10 ASP 44 HB3 -0.14 0.01 0.06 -0.04 2.70 2.59 2kmkA10 MET 45 H -0.29 0.47 -0.01 -0.55 8.47 8.10 2kmkA10 MET 45 HA -0.85 0.03 0.37 -0.75 4.52 3.33 2kmkA10 MET 45 HB2 0.16 0.06 -0.05 -0.04 2.15 2.27 2kmkA10 MET 45 HB3 -0.09 0.09 0.10 -0.04 2.03 2.09 2kmkA10 MET 45 HG2 0.08 -0.00 -0.43 -0.04 2.63 2.24 2kmkA10 MET 45 HG3 0.12 -0.14 -0.14 -0.04 2.56 2.36 2kmkA10 MET 45 HE3 0.20 -0.00 -0.10 -0.04 2.10 2.15 2kmkA10 LYS 46 H -0.19 0.85 -0.03 -0.55 8.42 8.49 2kmkA10 LYS 46 HA -0.03 -0.00 0.33 -0.75 4.32 3.86 2kmkA10 LYS 46 HB2 -0.16 -0.01 -0.03 -0.04 1.87 1.63 2kmkA10 LYS 46 HB3 -0.31 0.09 0.05 -0.04 1.79 1.58 2kmkA10 LYS 46 HG2 -0.38 0.00 -0.05 -0.04 1.46 0.99 2kmkA10 LYS 46 HG3 -0.66 -0.01 -0.03 -0.04 1.46 0.72 2kmkA10 LYS 46 HD2 0.18 0.03 -0.02 -0.04 1.69 1.83 2kmkA10 LYS 46 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2kmkA10 LYS 46 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.77 2kmkA10 LYS 46 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2kmkA10 LYS 47 H -0.26 0.43 -0.55 -0.55 8.42 7.49 2kmkA10 LYS 47 HA -0.25 0.03 0.40 -0.75 4.32 3.75 2kmkA10 LYS 47 HB2 -0.20 0.20 0.26 -0.04 1.87 2.09 2kmkA10 LYS 47 HB3 -0.12 -0.09 0.03 -0.04 1.79 1.58 2kmkA10 LYS 47 HG2 -0.11 -0.02 0.02 -0.04 1.46 1.31 2kmkA10 LYS 47 HG3 -0.23 0.02 0.06 -0.04 1.46 1.27 2kmkA10 LYS 47 HD2 -0.11 -0.09 -0.00 -0.04 1.69 1.45 2kmkA10 LYS 47 HD3 -0.15 0.04 -0.05 -0.04 1.68 1.48 2kmkA10 LYS 47 HE2 -0.08 0.05 0.00 -0.04 2.99 2.92 2kmkA10 LYS 47 HE3 -0.08 -0.16 0.02 -0.04 2.99 2.73 2kmkA10 HIS 48 H -0.18 0.29 -0.43 -0.55 8.41 7.54 2kmkA10 HIS 48 HA -0.13 0.01 0.45 -0.75 4.63 4.21 2kmkA10 HIS 48 HB2 -0.92 0.01 0.13 -0.04 3.26 2.44 2kmkA10 HIS 48 HB3 -0.28 0.09 0.31 -0.04 3.20 3.27 2kmkA10 HIS 48 HD2 0.43 -0.08 -0.14 -0.04 6.97 7.13 2kmkA10 HIS 48 HE1 0.24 0.05 -0.02 -0.04 7.75 7.97 2kmkA10 THR 49 H 0.22 0.71 0.13 -0.55 8.28 8.78 2kmkA10 THR 49 HA 0.47 -0.08 0.35 -0.75 4.39 4.37 2kmkA10 THR 49 HB 0.40 0.01 0.01 -0.04 4.32 4.70 2kmkA10 THR 49 HG23 0.29 -0.01 -0.05 -0.04 1.22 1.41 2kmkA10 PHE 50 H 0.30 0.52 -0.68 -0.55 8.34 7.93 2kmkA10 PHE 50 HA -0.02 -0.01 0.43 -0.75 4.62 4.27 2kmkA10 PHE 50 HB2 -0.03 0.15 0.20 -0.04 3.15 3.42 2kmkA10 PHE 50 HB3 -0.03 0.06 0.12 -0.04 3.06 3.17 2kmkA10 PHE 50 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.12 2kmkA10 PHE 50 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 2kmkA10 PHE 50 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 2kmkA10 ILE 51 H -0.02 0.59 -0.04 -0.55 8.25 8.23 2kmkA10 ILE 51 HA -0.08 -0.01 0.54 -0.75 4.18 3.88 2kmkA10 ILE 51 HB -0.19 -0.06 0.14 -0.04 1.89 1.74 2kmkA10 ILE 51 HG12 -0.72 0.21 0.21 -0.04 1.49 1.15 2kmkA10 ILE 51 HG13 -0.74 0.00 -0.25 -0.04 1.21 0.18 2kmkA10 ILE 51 HG23 -0.11 0.07 0.19 -0.04 0.93 1.04 2kmkA10 ILE 51 HD13 -0.46 -0.04 -0.00 -0.04 0.88 0.35 2kmkA10 HIS 52 H -0.17 0.35 -0.32 -0.55 8.41 7.74 2kmkA10 HIS 52 HA -0.22 0.05 0.51 -0.75 4.63 4.21 2kmkA10 HIS 52 HB2 -0.60 0.12 0.14 -0.04 3.26 2.88 2kmkA10 HIS 52 HB3 -0.84 0.01 -0.02 -0.04 3.20 2.31 2kmkA10 HIS 52 HD2 0.16 -0.03 -0.09 -0.04 6.97 6.97 2kmkA10 HIS 52 HE1 0.10 0.05 0.01 -0.04 7.75 7.87 2kmkA10 THR 53 H -0.09 0.38 -0.12 -0.55 8.28 7.90 2kmkA10 THR 53 HA -0.12 0.07 0.52 -0.75 4.39 4.10 2kmkA10 THR 53 HB -0.17 -0.02 0.01 -0.04 4.32 4.09 2kmkA10 THR 53 HG23 -0.06 0.00 -0.02 -0.04 1.22 1.10 2kmkA10 GLY 54 H -0.10 0.17 -0.57 -0.55 8.43 7.38 2kmkA10 GLY 54 HA2 -0.07 -0.00 0.31 -0.51 4.01 3.74 2kmkA10 GLY 54 HA3 -0.08 -0.03 0.30 -0.51 4.01 3.70 2kmkA10 GLU 55 H -0.07 0.39 0.04 -0.55 8.60 8.41 2kmkA10 GLU 55 HA -0.17 0.17 0.83 -0.75 4.29 4.37 2kmkA10 GLU 55 HB2 -0.71 -0.07 0.10 -0.04 2.09 1.37 2kmkA10 GLU 55 HB3 -0.63 -0.05 -0.04 -0.04 1.99 1.24 2kmkA10 GLU 55 HG2 -0.35 0.03 -0.03 -0.04 2.34 1.95 2kmkA10 GLU 55 HG3 -0.39 0.09 -0.28 -0.04 2.34 1.72 2kmkA10 LYS 56 H -0.06 0.20 -0.08 -0.55 8.42 7.92 2kmkA10 LYS 56 HA 0.11 0.20 0.62 -0.75 4.32 4.50 2kmkA10 LYS 56 HB2 -0.07 0.02 -0.10 -0.04 1.87 1.69 2kmkA10 LYS 56 HB3 -0.04 -0.11 -0.46 -0.04 1.79 1.14 2kmkA10 LYS 56 HG2 0.02 0.04 -0.44 -0.04 1.46 1.05 2kmkA10 LYS 56 HG3 -0.04 -0.01 -0.85 -0.04 1.46 0.52 2kmkA10 LYS 56 HD2 -0.14 0.01 -0.19 -0.04 1.69 1.32 2kmkA10 LYS 56 HD3 -0.12 -0.00 -0.19 -0.04 1.68 1.33 2kmkA10 LYS 56 HE2 -0.07 0.05 -0.13 -0.04 2.99 2.80 2kmkA10 LYS 56 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2kmkA10 PRO 57 HA -0.06 0.09 0.39 -0.51 4.44 4.35 2kmkA10 PRO 57 HB2 -0.20 -0.01 0.12 -0.04 2.28 2.15 2kmkA10 PRO 57 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2kmkA10 PRO 57 HG2 -0.10 0.03 -0.03 -0.04 2.03 1.89 2kmkA10 PRO 57 HG3 0.22 0.02 0.01 -0.04 2.03 2.24 2kmkA10 PRO 57 HD2 0.23 0.22 0.14 -0.04 3.68 4.22 2kmkA10 PRO 57 HD3 0.21 0.06 -0.23 -0.04 3.65 3.66 2kmkA10 HIS 58 H 0.08 0.32 -0.90 -0.55 8.41 7.37 2kmkA10 HIS 58 HA 0.06 0.19 0.89 -0.75 4.63 5.01 2kmkA10 HIS 58 HB2 0.18 0.05 -0.04 -0.04 3.26 3.41 2kmkA10 HIS 58 HB3 0.14 -0.06 -0.04 -0.04 3.20 3.19 2kmkA10 HIS 58 HD2 0.07 0.23 -0.56 -0.04 6.97 6.67 2kmkA10 HIS 58 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2kmkA10 LYS 59 H 0.04 0.22 -0.07 -0.55 8.42 8.06 2kmkA10 LYS 59 HA -0.00 0.15 0.70 -0.75 4.32 4.41 2kmkA10 LYS 59 HB2 0.01 -0.03 0.00 -0.04 1.87 1.81 2kmkA10 LYS 59 HB3 -0.00 0.07 -0.12 -0.04 1.79 1.69 2kmkA10 LYS 59 HG2 -0.04 0.06 -0.09 -0.04 1.46 1.34 2kmkA10 LYS 59 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.24 2kmkA10 LYS 59 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2kmkA10 LYS 59 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.57 2kmkA10 LYS 59 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.89 2kmkA10 LYS 59 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2kmkA10 CYS 60 H 0.05 0.76 0.26 -0.55 8.50 9.02 2kmkA10 CYS 60 HA 0.15 0.13 0.83 -0.75 4.58 4.93 2kmkA10 CYS 60 HB2 0.27 0.05 0.05 -0.04 2.97 3.29 2kmkA10 CYS 60 HB3 0.20 0.23 0.22 -0.04 2.97 3.59 2kmkA10 GLN 61 H 0.08 0.25 0.10 -0.55 8.47 8.35 2kmkA10 GLN 61 HA 0.02 0.17 0.51 -0.75 4.36 4.30 2kmkA10 GLN 61 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 2kmkA10 GLN 61 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2kmkA10 GLN 61 HG2 0.05 -0.03 0.07 -0.04 2.40 2.45 2kmkA10 GLN 61 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 2kmkA10 GLN 61 HE21 0.05 0.23 -0.12 -0.04 6.97 7.08 2kmkA10 GLN 61 HE22 0.02 -0.05 -0.28 -0.04 7.69 7.34 2kmkA10 VAL 62 H 0.07 -0.11 -0.77 -0.55 8.24 6.88 2kmkA10 VAL 62 HA -0.10 0.24 0.75 -0.75 4.13 4.27 2kmkA10 VAL 62 HB -0.33 -0.11 0.09 -0.04 2.12 1.73 2kmkA10 VAL 62 HG13 -0.78 0.02 -0.04 -0.04 0.97 0.13 2kmkA10 VAL 62 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.91 2kmkA10 CYS 63 H 0.12 -0.05 0.07 -0.55 8.50 8.08 2kmkA10 CYS 63 HA 0.01 0.29 0.84 -0.75 4.58 4.97 2kmkA10 CYS 63 HB2 0.14 0.06 0.11 -0.04 2.97 3.25 2kmkA10 CYS 63 HB3 0.17 0.01 -0.04 -0.04 2.97 3.07 2kmkA10 GLY 64 H 0.07 0.13 0.05 -0.55 8.43 8.14 2kmkA10 GLY 64 HA2 0.01 0.05 0.32 -0.51 4.01 3.87 2kmkA10 GLY 64 HA3 0.01 0.21 0.76 -0.51 4.01 4.47 2kmkA10 LYS 65 H 0.07 -0.08 -0.10 -0.55 8.42 7.76 2kmkA10 LYS 65 HA -0.16 0.19 0.64 -0.75 4.32 4.23 2kmkA10 LYS 65 HB2 0.06 0.01 0.02 -0.04 1.87 1.92 2kmkA10 LYS 65 HB3 -0.13 -0.06 -0.01 -0.04 1.79 1.55 2kmkA10 LYS 65 HG2 -0.69 0.10 0.02 -0.04 1.46 0.85 2kmkA10 LYS 65 HG3 -0.17 0.05 0.08 -0.04 1.46 1.37 2kmkA10 LYS 65 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.76 2kmkA10 LYS 65 HD3 0.26 -0.04 -0.03 -0.04 1.68 1.83 2kmkA10 LYS 65 HE2 0.11 -0.02 -0.00 -0.04 2.99 3.03 2kmkA10 LYS 65 HE3 -0.08 0.04 0.02 -0.04 2.99 2.94 2kmkA10 ALA 66 H -0.48 0.19 0.19 -0.55 8.40 7.75 2kmkA10 ALA 66 HA -0.30 0.21 0.91 -0.75 4.34 4.41 2kmkA10 ALA 66 HB3 -0.16 0.05 -0.03 -0.04 1.41 1.23 2kmkA10 PHE 67 H 0.06 0.65 0.19 -0.55 8.34 8.69 2kmkA10 PHE 67 HA -0.00 0.21 0.90 -0.75 4.62 4.98 2kmkA10 PHE 67 HB2 -0.00 0.01 -0.05 -0.04 3.15 3.06 2kmkA10 PHE 67 HB3 -0.03 -0.13 0.07 -0.04 3.06 2.93 2kmkA10 PHE 67 HD2 -0.06 0.10 -0.05 -0.04 7.28 7.22 2kmkA10 PHE 67 HE2 -0.31 -0.00 -0.11 -0.04 7.38 6.92 2kmkA10 PHE 67 HZ -0.96 -0.03 -0.11 -0.04 7.32 6.18 2kmkA10 SER 68 H 0.18 0.13 0.17 -0.55 8.46 8.39 2kmkA10 SER 68 HA 0.22 0.20 0.71 -0.75 4.49 4.87 2kmkA10 SER 68 HB2 0.10 0.17 0.11 -0.04 3.95 4.28 2kmkA10 SER 68 HB3 0.08 -0.10 0.15 -0.04 3.93 4.01 2kmkA10 GLN 69 H 0.07 0.05 0.05 -0.55 8.47 8.09 2kmkA10 GLN 69 HA -0.09 0.29 0.95 -0.75 4.36 4.76 2kmkA10 GLN 69 HB2 -0.08 -0.17 0.02 -0.04 2.15 1.88 2kmkA10 GLN 69 HB3 -0.09 0.00 0.07 -0.04 2.02 1.95 2kmkA10 GLN 69 HG2 -0.04 0.14 -0.14 -0.04 2.40 2.32 2kmkA10 GLN 69 HG3 0.00 -0.06 -0.04 -0.04 2.39 2.25 2kmkA10 GLN 69 HE21 -0.02 0.07 -0.03 -0.04 6.97 6.95 2kmkA10 GLN 69 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 2kmkA10 SER 70 H -0.42 0.27 0.12 -0.55 8.46 7.88 2kmkA10 SER 70 HA -0.69 0.13 0.41 -0.75 4.49 3.59 2kmkA10 SER 70 HB2 -0.22 0.09 0.14 -0.04 3.95 3.92 2kmkA10 SER 70 HB3 -0.14 0.02 0.05 -0.04 3.93 3.82 2kmkA10 SER 71 H -0.16 0.14 -0.08 -0.55 8.46 7.81 2kmkA10 SER 71 HA -0.09 0.06 0.31 -0.75 4.49 4.02 2kmkA10 SER 71 HB2 -0.06 0.08 0.01 -0.04 3.95 3.94 2kmkA10 SER 71 HB3 -0.07 0.03 0.09 -0.04 3.93 3.94 2kmkA10 ASN 72 H -0.15 0.06 -0.69 -0.55 8.53 7.21 2kmkA10 ASN 72 HA -0.14 0.10 0.51 -0.75 4.76 4.47 2kmkA10 ASN 72 HB2 -0.09 0.06 0.12 -0.04 2.88 2.94 2kmkA10 ASN 72 HB3 -0.14 0.04 0.07 -0.04 2.79 2.72 2kmkA10 ASN 72 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 2kmkA10 ASN 72 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 2kmkA10 LEU 73 H -0.24 0.33 -0.05 -0.55 8.37 7.86 2kmkA10 LEU 73 HA -0.54 0.04 0.47 -0.75 4.35 3.57 2kmkA10 LEU 73 HB2 0.06 0.05 0.02 -0.04 1.64 1.73 2kmkA10 LEU 73 HB3 -0.13 -0.05 0.23 -0.04 1.64 1.65 2kmkA10 LEU 73 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 2kmkA10 LEU 73 HD13 0.14 0.00 -0.13 -0.04 0.93 0.89 2kmkA10 LEU 73 HD23 0.19 0.00 -0.13 -0.04 0.89 0.91 2kmkA10 ILE 74 H -0.12 0.84 0.04 -0.55 8.25 8.46 2kmkA10 ILE 74 HA -0.03 0.00 0.31 -0.75 4.18 3.70 2kmkA10 ILE 74 HB -0.07 0.04 0.06 -0.04 1.89 1.88 2kmkA10 ILE 74 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 2kmkA10 ILE 74 HG13 -0.06 -0.00 -0.10 -0.04 1.21 1.00 2kmkA10 ILE 74 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 2kmkA10 ILE 74 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2kmkA10 THR 75 H -0.10 0.60 -0.24 -0.55 8.28 7.99 2kmkA10 THR 75 HA -0.07 -0.01 0.37 -0.75 4.39 3.92 2kmkA10 THR 75 HB -0.11 0.07 0.16 -0.04 4.32 4.40 2kmkA10 THR 75 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.98 2kmkA10 HIS 76 H -0.15 0.59 -0.21 -0.55 8.41 8.10 2kmkA10 HIS 76 HA -0.24 -0.01 0.40 -0.75 4.63 4.02 2kmkA10 HIS 76 HB2 -0.68 0.03 0.16 -0.04 3.26 2.73 2kmkA10 HIS 76 HB3 -0.55 0.07 0.33 -0.04 3.20 3.01 2kmkA10 HIS 76 HD2 0.04 -0.02 -0.24 -0.04 6.97 6.71 2kmkA10 HIS 76 HE1 0.26 0.02 -0.02 -0.04 7.75 7.97 2kmkA10 SER 77 H 0.00 0.96 -0.03 -0.55 8.46 8.85 2kmkA10 SER 77 HA 0.11 -0.04 0.46 -0.75 4.49 4.26 2kmkA10 SER 77 HB2 0.15 -0.06 0.07 -0.04 3.95 4.07 2kmkA10 SER 77 HB3 0.06 0.12 0.07 -0.04 3.93 4.14 2kmkA10 ARG 78 H -0.07 0.64 -0.27 -0.55 8.46 8.21 2kmkA10 ARG 78 HA -0.03 -0.06 0.36 -0.75 4.34 3.86 2kmkA10 ARG 78 HB2 -0.08 0.27 0.27 -0.04 1.90 2.32 2kmkA10 ARG 78 HB3 -0.05 -0.12 0.03 -0.04 1.80 1.62 2kmkA10 ARG 78 HG2 -0.03 -0.07 0.02 -0.04 1.67 1.55 2kmkA10 ARG 78 HG3 -0.04 0.26 -0.10 -0.04 1.67 1.75 2kmkA10 ARG 78 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.04 2kmkA10 ARG 78 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2kmkA10 LYS 79 H -0.20 0.48 -0.62 -0.55 8.42 7.53 2kmkA10 LYS 79 HA -0.11 -0.19 0.48 -0.75 4.32 3.74 2kmkA10 LYS 79 HB2 -0.48 0.26 0.21 -0.04 1.87 1.82 2kmkA10 LYS 79 HB3 -0.24 -0.04 0.01 -0.04 1.79 1.48 2kmkA10 LYS 79 HG2 -0.13 -0.09 -0.01 -0.04 1.46 1.20 2kmkA10 LYS 79 HG3 -0.17 0.20 0.02 -0.04 1.46 1.47 2kmkA10 LYS 79 HD2 -0.27 0.01 0.03 -0.04 1.69 1.41 2kmkA10 LYS 79 HD3 -0.17 -0.01 0.00 -0.04 1.68 1.45 2kmkA10 LYS 79 HE2 -0.10 -0.00 -0.09 -0.04 2.99 2.76 2kmkA10 LYS 79 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.81 2kmkA10 HIS 80 H -0.38 0.33 0.03 -0.55 8.41 7.84 2kmkA10 HIS 80 HA -0.05 0.03 0.35 -0.75 4.63 4.21 2kmkA10 HIS 80 HB2 -0.01 -0.03 0.22 -0.04 3.26 3.40 2kmkA10 HIS 80 HB3 -0.01 0.02 -0.00 -0.04 3.20 3.17 2kmkA10 HIS 80 HD2 0.10 -0.06 0.02 -0.04 6.97 6.98 2kmkA10 HIS 80 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 2kmkA10 THR 81 H 0.08 0.49 -0.02 -0.55 8.28 8.28 2kmkA10 THR 81 HA 0.04 0.04 0.37 -0.75 4.39 4.09 2kmkA10 THR 81 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 2kmkA10 THR 81 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2kmkA10 GLY 82 H -0.01 0.43 -0.28 -0.55 8.43 8.02 2kmkA10 GLY 82 HA2 -0.01 0.13 0.70 -0.51 4.01 4.32 2kmkA10 GLY 82 HA3 -0.02 -0.12 0.18 -0.51 4.01 3.55