============================================================================= 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 -9.682 -4.237 39.025 -99.200 -91.000 PHE 11 1.000 -10.929 -3.595 30.608 -99.200 -91.000 HIS 20 0.900 -12.876 -0.852 27.951 -99.200 -91.000 HIS 24 0.900 -17.117 2.080 26.908 -99.200 -91.000 TYR 30 0.840 -1.667 12.219 29.187 -99.200 -91.000 TYR 34 0.840 5.103 19.543 17.807 -99.200 -91.000 PHE 39 1.000 -1.981 10.859 20.719 -99.200 -91.000 HIS 40 0.900 -5.582 6.204 25.364 -99.200 -91.000 HIS 48 0.900 0.664 12.709 17.528 -99.200 -91.000 PHE 50 1.000 10.123 11.356 22.058 -99.200 -91.000 HIS 52 0.900 3.350 16.345 15.019 -99.200 -91.000 HIS 58 0.900 11.429 1.953 20.593 -99.200 -91.000 PHE 67 1.000 11.297 0.029 12.497 -99.200 -91.000 HIS 76 0.900 12.439 -3.643 10.733 -99.200 -91.000 HIS 80 0.900 15.812 -7.426 9.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmkA4 SER 1 HA -0.74 -0.04 0.18 -0.75 4.49 3.14 2kmkA4 SER 1 HB2 -0.18 -0.04 -0.02 -0.04 3.95 3.67 2kmkA4 SER 1 HB3 -0.15 -0.01 -0.13 -0.04 3.93 3.60 2kmkA4 PHE 2 H -0.47 0.46 0.15 -0.55 8.34 7.92 2kmkA4 PHE 2 HA 0.06 0.16 0.79 -0.75 4.62 4.87 2kmkA4 PHE 2 HB2 0.15 -0.09 0.05 -0.04 3.15 3.21 2kmkA4 PHE 2 HB3 0.07 0.01 0.02 -0.04 3.06 3.12 2kmkA4 PHE 2 HD2 0.07 0.08 -0.35 -0.04 7.28 7.04 2kmkA4 PHE 2 HE2 0.03 0.01 -0.19 -0.04 7.38 7.20 2kmkA4 PHE 2 HZ 0.02 0.02 0.02 -0.04 7.32 7.35 2kmkA4 ASP 3 H 0.16 0.23 0.11 -0.55 8.40 8.35 2kmkA4 ASP 3 HA 0.13 0.11 1.06 -0.75 4.63 5.18 2kmkA4 ASP 3 HB2 0.03 0.10 -0.14 -0.04 2.71 2.67 2kmkA4 ASP 3 HB3 0.02 0.01 -0.14 -0.04 2.70 2.55 2kmkA4 CYS 4 H 0.30 0.49 0.26 -0.55 8.50 9.01 2kmkA4 CYS 4 HA 0.21 -0.00 0.40 -0.75 4.58 4.43 2kmkA4 CYS 4 HB2 0.28 0.06 0.12 -0.04 2.97 3.40 2kmkA4 CYS 4 HB3 0.22 -0.05 0.30 -0.04 2.97 3.41 2kmkA4 LYS 5 H 0.11 0.10 0.24 -0.55 8.42 8.31 2kmkA4 LYS 5 HA 0.05 0.20 0.56 -0.75 4.32 4.37 2kmkA4 LYS 5 HB2 0.02 -0.05 0.05 -0.04 1.87 1.86 2kmkA4 LYS 5 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2kmkA4 LYS 5 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 2kmkA4 LYS 5 HG3 0.06 0.19 0.01 -0.04 1.46 1.68 2kmkA4 LYS 5 HD2 0.08 0.04 0.05 -0.04 1.69 1.82 2kmkA4 LYS 5 HD3 0.07 -0.14 0.15 -0.04 1.68 1.72 2kmkA4 LYS 5 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 2kmkA4 LYS 5 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 2kmkA4 ILE 6 H 0.02 -0.08 -0.11 -0.55 8.25 7.53 2kmkA4 ILE 6 HA -0.12 0.18 0.50 -0.75 4.18 3.99 2kmkA4 ILE 6 HB -1.09 -0.21 0.18 -0.04 1.89 0.73 2kmkA4 ILE 6 HG12 -0.07 -0.16 0.12 -0.04 1.49 1.35 2kmkA4 ILE 6 HG13 -0.36 0.07 0.07 -0.04 1.21 0.94 2kmkA4 ILE 6 HG23 -0.44 0.04 -0.04 -0.04 0.93 0.45 2kmkA4 ILE 6 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.70 2kmkA4 CYS 7 H 0.06 -0.05 0.03 -0.55 8.50 7.99 2kmkA4 CYS 7 HA 0.05 0.24 0.67 -0.75 4.58 4.79 2kmkA4 CYS 7 HB2 0.16 0.06 0.04 -0.04 2.97 3.19 2kmkA4 CYS 7 HB3 0.31 0.01 0.04 -0.04 2.97 3.28 2kmkA4 GLY 8 H 0.16 -0.22 -0.21 -0.55 8.43 7.62 2kmkA4 GLY 8 HA2 0.06 0.43 0.21 -0.51 4.01 4.20 2kmkA4 GLY 8 HA3 0.04 0.23 0.72 -0.51 4.01 4.48 2kmkA4 LYS 9 H 0.06 -0.04 0.16 -0.55 8.42 8.05 2kmkA4 LYS 9 HA -0.12 0.24 0.81 -0.75 4.32 4.49 2kmkA4 LYS 9 HB2 -0.19 -0.09 0.04 -0.04 1.87 1.58 2kmkA4 LYS 9 HB3 -0.29 0.02 0.11 -0.04 1.79 1.59 2kmkA4 LYS 9 HG2 -0.01 0.11 -0.12 -0.04 1.46 1.40 2kmkA4 LYS 9 HG3 0.09 -0.08 -0.28 -0.04 1.46 1.14 2kmkA4 LYS 9 HD2 0.20 -0.05 -0.03 -0.04 1.69 1.77 2kmkA4 LYS 9 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 2kmkA4 LYS 9 HE2 0.06 0.05 -0.06 -0.04 2.99 3.00 2kmkA4 LYS 9 HE3 0.16 -0.01 -0.07 -0.04 2.99 3.02 2kmkA4 SER 10 H -0.39 0.16 0.15 -0.55 8.46 7.83 2kmkA4 SER 10 HA -0.25 0.19 1.16 -0.75 4.49 4.84 2kmkA4 SER 10 HB2 -0.14 0.06 -0.08 -0.04 3.95 3.75 2kmkA4 SER 10 HB3 -0.14 0.05 -0.13 -0.04 3.93 3.68 2kmkA4 PHE 11 H 0.10 0.88 0.32 -0.55 8.34 9.08 2kmkA4 PHE 11 HA 0.04 0.11 0.89 -0.75 4.62 4.90 2kmkA4 PHE 11 HB2 0.20 0.03 0.06 -0.04 3.15 3.40 2kmkA4 PHE 11 HB3 0.10 -0.14 0.00 -0.04 3.06 2.99 2kmkA4 PHE 11 HD2 0.03 0.05 -0.10 -0.04 7.28 7.21 2kmkA4 PHE 11 HE2 -0.16 -0.02 -0.06 -0.04 7.38 7.10 2kmkA4 PHE 11 HZ -1.47 -0.01 -0.09 -0.04 7.32 5.71 2kmkA4 LYS 12 H 0.11 0.19 0.15 -0.55 8.42 8.32 2kmkA4 LYS 12 HA -0.05 0.14 0.46 -0.75 4.32 4.12 2kmkA4 LYS 12 HB2 0.08 -0.05 0.03 -0.04 1.87 1.88 2kmkA4 LYS 12 HB3 0.02 0.07 0.10 -0.04 1.79 1.93 2kmkA4 LYS 12 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 2kmkA4 LYS 12 HG3 0.01 -0.06 0.10 -0.04 1.46 1.47 2kmkA4 LYS 12 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2kmkA4 LYS 12 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2kmkA4 LYS 12 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2kmkA4 LYS 12 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 2kmkA4 ARG 13 H 0.30 0.01 -0.17 -0.55 8.46 8.04 2kmkA4 ARG 13 HA 0.37 0.27 0.88 -0.75 4.34 5.11 2kmkA4 ARG 13 HB2 0.14 0.04 0.11 -0.04 1.90 2.15 2kmkA4 ARG 13 HB3 0.09 -0.33 0.05 -0.04 1.80 1.57 2kmkA4 ARG 13 HG2 0.06 0.03 0.03 -0.04 1.67 1.75 2kmkA4 ARG 13 HG3 0.10 0.02 0.11 -0.04 1.67 1.86 2kmkA4 ARG 13 HD2 0.09 -0.03 -0.07 -0.04 3.22 3.16 2kmkA4 ARG 13 HD3 0.07 0.06 -0.01 -0.04 3.22 3.30 2kmkA4 SER 14 H -0.13 0.30 0.14 -0.55 8.46 8.22 2kmkA4 SER 14 HA -0.97 0.12 0.37 -0.75 4.49 3.26 2kmkA4 SER 14 HB2 -0.58 0.06 0.06 -0.04 3.95 3.45 2kmkA4 SER 14 HB3 -1.32 0.11 0.12 -0.04 3.93 2.80 2kmkA4 SER 15 H -0.10 0.09 -0.26 -0.55 8.46 7.64 2kmkA4 SER 15 HA -0.09 0.13 0.43 -0.75 4.49 4.20 2kmkA4 SER 15 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 2kmkA4 SER 15 HB3 -0.05 0.07 0.09 -0.04 3.93 4.00 2kmkA4 THR 16 H 0.02 0.12 -0.23 -0.55 8.28 7.64 2kmkA4 THR 16 HA -0.02 0.07 0.43 -0.75 4.39 4.12 2kmkA4 THR 16 HB 0.35 0.05 0.01 -0.04 4.32 4.69 2kmkA4 THR 16 HG23 0.12 0.02 0.06 -0.04 1.22 1.38 2kmkA4 LEU 17 H -0.08 0.36 -0.39 -0.55 8.37 7.71 2kmkA4 LEU 17 HA -1.32 0.04 0.42 -0.75 4.35 2.73 2kmkA4 LEU 17 HB2 0.11 0.02 0.01 -0.04 1.64 1.73 2kmkA4 LEU 17 HB3 -0.13 0.12 0.14 -0.04 1.64 1.73 2kmkA4 LEU 17 HG -0.10 0.03 -0.37 -0.04 1.64 1.16 2kmkA4 LEU 17 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 2kmkA4 LEU 17 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.79 2kmkA4 SER 18 H -0.16 0.46 -0.17 -0.55 8.46 8.04 2kmkA4 SER 18 HA -0.09 0.03 0.42 -0.75 4.49 4.10 2kmkA4 SER 18 HB2 -0.11 0.05 0.15 -0.04 3.95 4.00 2kmkA4 SER 18 HB3 -0.08 0.05 0.27 -0.04 3.93 4.12 2kmkA4 THR 19 H -0.10 0.58 0.00 -0.55 8.28 8.21 2kmkA4 THR 19 HA -0.05 0.06 0.36 -0.75 4.39 4.01 2kmkA4 THR 19 HB -0.09 0.07 0.10 -0.04 4.32 4.36 2kmkA4 THR 19 HG23 -0.20 -0.01 -0.07 -0.04 1.22 0.90 2kmkA4 HIS 20 H -0.16 0.35 -0.53 -0.55 8.41 7.53 2kmkA4 HIS 20 HA -0.12 0.02 0.44 -0.75 4.63 4.22 2kmkA4 HIS 20 HB2 -0.61 0.07 0.14 -0.04 3.26 2.82 2kmkA4 HIS 20 HB3 -0.80 0.09 0.23 -0.04 3.20 2.68 2kmkA4 HIS 20 HD2 0.08 -0.01 -0.16 -0.04 6.97 6.84 2kmkA4 HIS 20 HE1 0.19 0.04 -0.01 -0.04 7.75 7.93 2kmkA4 LEU 21 H -0.08 0.89 0.01 -0.55 8.37 8.64 2kmkA4 LEU 21 HA 0.13 -0.08 0.43 -0.75 4.35 4.07 2kmkA4 LEU 21 HB2 -0.03 0.18 0.28 -0.04 1.64 2.03 2kmkA4 LEU 21 HB3 0.02 -0.05 0.07 -0.04 1.64 1.65 2kmkA4 LEU 21 HG 0.03 0.07 0.09 -0.04 1.64 1.78 2kmkA4 LEU 21 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 2kmkA4 LEU 21 HD23 0.12 -0.03 0.07 -0.04 0.89 1.01 2kmkA4 LEU 22 H -0.07 0.49 -0.51 -0.55 8.37 7.74 2kmkA4 LEU 22 HA -0.02 -0.04 0.45 -0.75 4.35 3.99 2kmkA4 LEU 22 HB2 0.02 0.24 0.22 -0.04 1.64 2.08 2kmkA4 LEU 22 HB3 0.03 0.01 0.15 -0.04 1.64 1.78 2kmkA4 LEU 22 HG -0.03 0.30 -0.14 -0.04 1.64 1.73 2kmkA4 LEU 22 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2kmkA4 LEU 22 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.74 2kmkA4 ILE 23 H -0.23 0.48 -0.23 -0.55 8.25 7.72 2kmkA4 ILE 23 HA -0.15 0.02 0.49 -0.75 4.18 3.79 2kmkA4 ILE 23 HB -0.75 0.13 0.22 -0.04 1.89 1.45 2kmkA4 ILE 23 HG12 -0.08 -0.04 0.05 -0.04 1.49 1.37 2kmkA4 ILE 23 HG13 -0.14 0.22 0.14 -0.04 1.21 1.38 2kmkA4 ILE 23 HG23 -0.27 -0.02 -0.01 -0.04 0.93 0.60 2kmkA4 ILE 23 HD13 -0.16 -0.03 0.03 -0.04 0.88 0.67 2kmkA4 HIS 24 H -0.29 0.32 -0.25 -0.55 8.41 7.65 2kmkA4 HIS 24 HA -0.05 0.10 0.59 -0.75 4.63 4.52 2kmkA4 HIS 24 HB2 -0.03 0.11 0.21 -0.04 3.26 3.51 2kmkA4 HIS 24 HB3 -0.01 -0.00 0.06 -0.04 3.20 3.19 2kmkA4 HIS 24 HD2 0.06 -0.03 0.04 -0.04 6.97 6.99 2kmkA4 HIS 24 HE1 0.06 0.05 -0.02 -0.04 7.75 7.80 2kmkA4 SER 25 H 0.01 0.48 0.04 -0.55 8.46 8.44 2kmkA4 SER 25 HA 0.02 0.10 0.54 -0.75 4.49 4.39 2kmkA4 SER 25 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.85 2kmkA4 SER 25 HB3 0.00 -0.02 0.09 -0.04 3.93 3.95 2kmkA4 ASP 26 H -0.04 0.10 -0.79 -0.55 8.40 7.13 2kmkA4 ASP 26 HA -0.06 0.03 0.28 -0.75 4.63 4.13 2kmkA4 ASP 26 HB2 -0.03 0.10 -0.10 -0.04 2.71 2.63 2kmkA4 ASP 26 HB3 -0.05 -0.09 0.11 -0.04 2.70 2.63 2kmkA4 THR 27 H -0.02 0.24 -0.09 -0.55 8.28 7.85 2kmkA4 THR 27 HA -0.03 0.14 0.65 -0.75 4.39 4.41 2kmkA4 THR 27 HB 0.00 -0.07 0.05 -0.04 4.32 4.26 2kmkA4 THR 27 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 2kmkA4 ARG 28 H -0.04 0.19 -0.04 -0.55 8.46 8.03 2kmkA4 ARG 28 HA 0.07 0.11 0.54 -0.75 4.34 4.31 2kmkA4 ARG 28 HB2 -0.06 0.01 -0.01 -0.04 1.90 1.79 2kmkA4 ARG 28 HB3 -0.03 -0.11 -0.52 -0.04 1.80 1.10 2kmkA4 ARG 28 HG2 -0.07 0.13 -0.65 -0.04 1.67 1.04 2kmkA4 ARG 28 HG3 -0.07 0.12 -0.75 -0.04 1.67 0.93 2kmkA4 ARG 28 HD2 -0.15 -0.02 -0.13 -0.04 3.22 2.87 2kmkA4 ARG 28 HD3 -0.23 0.16 -0.25 -0.04 3.22 2.85 2kmkA4 PRO 29 HA -0.14 0.12 0.41 -0.51 4.44 4.32 2kmkA4 PRO 29 HB2 -0.43 0.01 0.12 -0.04 2.28 1.93 2kmkA4 PRO 29 HB3 -0.19 0.03 0.09 -0.04 2.02 1.92 2kmkA4 PRO 29 HG2 -0.68 -0.02 -0.05 -0.04 2.03 1.24 2kmkA4 PRO 29 HG3 -0.19 0.02 0.01 -0.04 2.03 1.84 2kmkA4 PRO 29 HD2 -0.02 0.13 0.10 -0.04 3.68 3.85 2kmkA4 PRO 29 HD3 -0.06 0.06 -0.16 -0.04 3.65 3.45 2kmkA4 TYR 30 H 0.03 0.32 -0.79 -0.55 8.29 7.31 2kmkA4 TYR 30 HA 0.06 0.23 0.84 -0.75 4.56 4.93 2kmkA4 TYR 30 HB2 0.20 -0.02 -0.02 -0.04 3.06 3.18 2kmkA4 TYR 30 HB3 0.11 -0.06 -0.02 -0.04 2.98 2.96 2kmkA4 TYR 30 HD2 0.08 0.06 -0.37 -0.04 7.15 6.88 2kmkA4 TYR 30 HE2 0.02 0.16 -0.10 -0.04 6.85 6.90 2kmkA4 PRO 31 HA 0.09 0.09 0.58 -0.51 4.44 4.69 2kmkA4 PRO 31 HB2 0.02 0.12 -0.04 -0.04 2.28 2.33 2kmkA4 PRO 31 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 2kmkA4 PRO 31 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 2kmkA4 PRO 31 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 2kmkA4 PRO 31 HD2 0.07 0.04 0.14 -0.04 3.68 3.90 2kmkA4 PRO 31 HD3 -0.01 0.22 -0.43 -0.04 3.65 3.38 2kmkA4 CYS 32 H 0.14 0.89 0.22 -0.55 8.50 9.19 2kmkA4 CYS 32 HA 0.24 -0.08 0.33 -0.75 4.58 4.32 2kmkA4 CYS 32 HB2 0.12 0.04 0.12 -0.04 2.97 3.21 2kmkA4 CYS 32 HB3 0.13 0.07 0.07 -0.04 2.97 3.20 2kmkA4 GLN 33 H 0.12 0.04 0.16 -0.55 8.47 8.25 2kmkA4 GLN 33 HA -0.17 0.23 0.56 -0.75 4.36 4.23 2kmkA4 GLN 33 HB2 -0.14 -0.05 0.12 -0.04 2.15 2.05 2kmkA4 GLN 33 HB3 -1.04 -0.00 -0.01 -0.04 2.02 0.92 2kmkA4 GLN 33 HG2 -0.24 -0.02 0.03 -0.04 2.40 2.14 2kmkA4 GLN 33 HG3 -0.30 0.05 0.14 -0.04 2.39 2.23 2kmkA4 GLN 33 HE21 -0.09 0.02 0.03 -0.04 6.97 6.89 2kmkA4 GLN 33 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 2kmkA4 TYR 34 H 0.05 -0.17 -0.21 -0.55 8.29 7.41 2kmkA4 TYR 34 HA -0.11 0.33 0.97 -0.75 4.56 5.00 2kmkA4 TYR 34 HB2 -1.42 -0.21 0.15 -0.04 3.06 1.54 2kmkA4 TYR 34 HB3 -0.43 0.10 0.01 -0.04 2.98 2.62 2kmkA4 TYR 34 HD2 -0.15 -0.04 -0.01 -0.04 7.15 6.90 2kmkA4 TYR 34 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 2kmkA4 CYS 35 H 0.21 0.01 0.10 -0.55 8.50 8.27 2kmkA4 CYS 35 HA 0.13 0.22 0.57 -0.75 4.58 4.75 2kmkA4 CYS 35 HB2 0.19 0.07 0.10 -0.04 2.97 3.29 2kmkA4 CYS 35 HB3 0.37 0.03 0.09 -0.04 2.97 3.42 2kmkA4 GLY 36 H 0.20 -0.15 -0.20 -0.55 8.43 7.74 2kmkA4 GLY 36 HA2 0.05 0.21 0.17 -0.51 4.01 3.93 2kmkA4 GLY 36 HA3 0.04 0.25 0.74 -0.51 4.01 4.54 2kmkA4 LYS 37 H 0.10 -0.08 -0.06 -0.55 8.42 7.83 2kmkA4 LYS 37 HA -0.13 0.12 0.36 -0.75 4.32 3.92 2kmkA4 LYS 37 HB2 -0.09 -0.10 0.12 -0.04 1.87 1.75 2kmkA4 LYS 37 HB3 -0.57 0.03 -0.05 -0.04 1.79 1.16 2kmkA4 LYS 37 HG2 -0.21 0.05 0.07 -0.04 1.46 1.33 2kmkA4 LYS 37 HG3 -0.04 0.03 0.02 -0.04 1.46 1.43 2kmkA4 LYS 37 HD2 0.15 -0.02 0.01 -0.04 1.69 1.79 2kmkA4 LYS 37 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2kmkA4 LYS 37 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 2kmkA4 LYS 37 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 2kmkA4 ARG 38 H -0.35 0.15 0.21 -0.55 8.46 7.91 2kmkA4 ARG 38 HA -0.03 0.17 0.98 -0.75 4.34 4.70 2kmkA4 ARG 38 HB2 -0.15 -0.04 0.08 -0.04 1.90 1.75 2kmkA4 ARG 38 HB3 -0.06 0.17 0.01 -0.04 1.80 1.88 2kmkA4 ARG 38 HG2 -0.04 0.06 -0.20 -0.04 1.67 1.45 2kmkA4 ARG 38 HG3 -0.09 -0.02 -0.03 -0.04 1.67 1.50 2kmkA4 ARG 38 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.10 2kmkA4 ARG 38 HD3 -0.03 0.06 -0.01 -0.04 3.22 3.20 2kmkA4 PHE 39 H 0.30 0.64 0.18 -0.55 8.34 8.91 2kmkA4 PHE 39 HA -0.04 0.21 0.88 -0.75 4.62 4.91 2kmkA4 PHE 39 HB2 0.14 0.02 -0.01 -0.04 3.15 3.26 2kmkA4 PHE 39 HB3 0.15 -0.16 0.03 -0.04 3.06 3.04 2kmkA4 PHE 39 HD2 0.01 0.14 -0.06 -0.04 7.28 7.33 2kmkA4 PHE 39 HE2 -0.27 0.00 -0.10 -0.04 7.38 6.97 2kmkA4 PHE 39 HZ -0.51 -0.02 -0.05 -0.04 7.32 6.70 2kmkA4 HIS 40 H 0.48 0.14 0.15 -0.55 8.41 8.64 2kmkA4 HIS 40 HA 0.17 0.18 0.80 -0.75 4.63 5.03 2kmkA4 HIS 40 HB2 0.06 -0.04 0.14 -0.04 3.26 3.38 2kmkA4 HIS 40 HB3 0.03 0.31 0.12 -0.04 3.20 3.61 2kmkA4 HIS 40 HD2 -0.02 0.09 -0.04 -0.04 6.97 6.97 2kmkA4 HIS 40 HE1 0.10 -0.02 0.02 -0.04 7.75 7.81 2kmkA4 GLN 41 H 0.53 0.06 -0.10 -0.55 8.47 8.41 2kmkA4 GLN 41 HA 0.00 0.26 0.94 -0.75 4.36 4.82 2kmkA4 GLN 41 HB2 -0.05 -0.05 0.13 -0.04 2.15 2.13 2kmkA4 GLN 41 HB3 -0.13 -0.01 -0.00 -0.04 2.02 1.83 2kmkA4 GLN 41 HG2 -0.23 0.10 -0.08 -0.04 2.40 2.15 2kmkA4 GLN 41 HG3 -0.80 -0.07 -0.47 -0.04 2.39 1.02 2kmkA4 GLN 41 HE21 -0.27 0.02 -0.04 -0.04 6.97 6.65 2kmkA4 GLN 41 HE22 -0.14 0.01 -0.03 -0.04 7.69 7.50 2kmkA4 LYS 42 H -1.10 0.29 -0.00 -0.55 8.42 7.05 2kmkA4 LYS 42 HA -1.34 0.12 0.29 -0.75 4.32 2.63 2kmkA4 LYS 42 HB2 -0.84 0.13 0.12 -0.04 1.87 1.24 2kmkA4 LYS 42 HB3 -0.38 -0.14 0.17 -0.04 1.79 1.41 2kmkA4 LYS 42 HG2 -0.23 -0.03 -0.16 -0.04 1.46 1.00 2kmkA4 LYS 42 HG3 -0.22 0.06 -0.01 -0.04 1.46 1.25 2kmkA4 LYS 42 HD2 -0.00 0.06 0.02 -0.04 1.69 1.72 2kmkA4 LYS 42 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.54 2kmkA4 LYS 42 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2kmkA4 LYS 42 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2kmkA4 SER 43 H -0.26 0.18 -0.03 -0.55 8.46 7.80 2kmkA4 SER 43 HA -0.21 0.05 0.33 -0.75 4.49 3.90 2kmkA4 SER 43 HB2 -0.13 0.01 -0.04 -0.04 3.95 3.76 2kmkA4 SER 43 HB3 -0.13 0.06 0.07 -0.04 3.93 3.88 2kmkA4 ASP 44 H -0.18 0.32 -0.67 -0.55 8.40 7.32 2kmkA4 ASP 44 HA -0.11 0.05 0.59 -0.75 4.63 4.40 2kmkA4 ASP 44 HB2 0.02 -0.06 0.10 -0.04 2.71 2.73 2kmkA4 ASP 44 HB3 0.10 0.01 0.19 -0.04 2.70 2.96 2kmkA4 MET 45 H -0.26 0.71 0.18 -0.55 8.47 8.55 2kmkA4 MET 45 HA -1.39 0.04 0.46 -0.75 4.52 2.88 2kmkA4 MET 45 HB2 0.02 0.05 0.03 -0.04 2.15 2.22 2kmkA4 MET 45 HB3 -0.15 0.05 0.13 -0.04 2.03 2.02 2kmkA4 MET 45 HG2 -0.07 -0.21 -0.14 -0.04 2.63 2.18 2kmkA4 MET 45 HG3 0.15 0.15 -0.33 -0.04 2.56 2.49 2kmkA4 MET 45 HE3 0.13 0.01 -0.12 -0.04 2.10 2.08 2kmkA4 LYS 46 H -0.23 0.58 -0.12 -0.55 8.42 8.10 2kmkA4 LYS 46 HA -0.06 0.01 0.28 -0.75 4.32 3.80 2kmkA4 LYS 46 HB2 -0.20 -0.05 -0.08 -0.04 1.87 1.50 2kmkA4 LYS 46 HB3 -0.32 0.10 0.02 -0.04 1.79 1.56 2kmkA4 LYS 46 HG2 -0.39 0.01 -0.05 -0.04 1.46 1.00 2kmkA4 LYS 46 HG3 -0.52 0.00 -0.01 -0.04 1.46 0.89 2kmkA4 LYS 46 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2kmkA4 LYS 46 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 2kmkA4 LYS 46 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 2kmkA4 LYS 46 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2kmkA4 LYS 47 H -0.23 0.43 -0.59 -0.55 8.42 7.47 2kmkA4 LYS 47 HA -0.16 0.04 0.42 -0.75 4.32 3.87 2kmkA4 LYS 47 HB2 -0.12 0.19 0.20 -0.04 1.87 2.10 2kmkA4 LYS 47 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 2kmkA4 LYS 47 HG2 -0.13 -0.00 0.05 -0.04 1.46 1.34 2kmkA4 LYS 47 HG3 -0.14 0.27 0.12 -0.04 1.46 1.67 2kmkA4 LYS 47 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2kmkA4 LYS 47 HD3 -0.03 -0.07 0.03 -0.04 1.68 1.57 2kmkA4 LYS 47 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2kmkA4 LYS 47 HE3 -0.03 0.06 0.04 -0.04 2.99 3.02 2kmkA4 HIS 48 H -0.19 0.27 -0.37 -0.55 8.41 7.57 2kmkA4 HIS 48 HA -0.06 0.01 0.44 -0.75 4.63 4.27 2kmkA4 HIS 48 HB2 -0.79 0.02 0.18 -0.04 3.26 2.63 2kmkA4 HIS 48 HB3 -0.43 0.06 0.34 -0.04 3.20 3.13 2kmkA4 HIS 48 HD2 0.37 -0.08 -0.08 -0.04 6.97 7.14 2kmkA4 HIS 48 HE1 0.19 0.04 0.01 -0.04 7.75 7.94 2kmkA4 THR 49 H 0.18 0.59 0.09 -0.55 8.28 8.60 2kmkA4 THR 49 HA 0.47 -0.09 0.37 -0.75 4.39 4.39 2kmkA4 THR 49 HB 0.36 0.01 0.02 -0.04 4.32 4.68 2kmkA4 THR 49 HG23 0.23 -0.02 -0.01 -0.04 1.22 1.38 2kmkA4 PHE 50 H 0.29 0.48 -0.80 -0.55 8.34 7.76 2kmkA4 PHE 50 HA -0.01 -0.04 0.52 -0.75 4.62 4.34 2kmkA4 PHE 50 HB2 -0.02 0.16 0.25 -0.04 3.15 3.49 2kmkA4 PHE 50 HB3 -0.02 0.07 0.12 -0.04 3.06 3.19 2kmkA4 PHE 50 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.11 2kmkA4 PHE 50 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.27 2kmkA4 PHE 50 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2kmkA4 ILE 51 H -0.00 0.79 0.08 -0.55 8.25 8.57 2kmkA4 ILE 51 HA -0.07 0.05 0.60 -0.75 4.18 4.00 2kmkA4 ILE 51 HB -0.16 -0.06 0.16 -0.04 1.89 1.80 2kmkA4 ILE 51 HG12 -0.57 0.20 0.24 -0.04 1.49 1.32 2kmkA4 ILE 51 HG13 -0.65 -0.02 -0.27 -0.04 1.21 0.22 2kmkA4 ILE 51 HG23 -0.05 0.06 0.14 -0.04 0.93 1.04 2kmkA4 ILE 51 HD13 -0.31 -0.04 0.02 -0.04 0.88 0.51 2kmkA4 HIS 52 H -0.06 0.33 -0.38 -0.55 8.41 7.76 2kmkA4 HIS 52 HA -0.21 0.12 0.64 -0.75 4.63 4.42 2kmkA4 HIS 52 HB2 -0.41 0.09 0.13 -0.04 3.26 3.02 2kmkA4 HIS 52 HB3 -0.84 0.02 -0.01 -0.04 3.20 2.33 2kmkA4 HIS 52 HD2 0.20 -0.03 -0.08 -0.04 6.97 7.02 2kmkA4 HIS 52 HE1 0.12 0.06 0.02 -0.04 7.75 7.91 2kmkA4 THR 53 H -0.07 0.29 -0.07 -0.55 8.28 7.87 2kmkA4 THR 53 HA -0.15 0.07 0.49 -0.75 4.39 4.05 2kmkA4 THR 53 HB -0.21 -0.02 0.03 -0.04 4.32 4.08 2kmkA4 THR 53 HG23 -0.06 0.02 0.04 -0.04 1.22 1.18 2kmkA4 GLY 54 H -0.11 0.23 -0.36 -0.55 8.43 7.64 2kmkA4 GLY 54 HA2 -0.08 0.02 0.21 -0.51 4.01 3.65 2kmkA4 GLY 54 HA3 -0.09 0.10 0.55 -0.51 4.01 4.06 2kmkA4 GLU 55 H -0.13 0.39 0.08 -0.55 8.60 8.39 2kmkA4 GLU 55 HA -0.13 0.07 0.56 -0.75 4.29 4.04 2kmkA4 GLU 55 HB2 -0.46 -0.02 0.22 -0.04 2.09 1.78 2kmkA4 GLU 55 HB3 -0.30 -0.04 -0.04 -0.04 1.99 1.57 2kmkA4 GLU 55 HG2 -0.33 0.01 -0.06 -0.04 2.34 1.92 2kmkA4 GLU 55 HG3 -0.35 0.04 -0.22 -0.04 2.34 1.78 2kmkA4 LYS 56 H -0.04 0.20 -0.05 -0.55 8.42 7.98 2kmkA4 LYS 56 HA 0.10 0.14 0.54 -0.75 4.32 4.35 2kmkA4 LYS 56 HB2 -0.05 0.04 -0.04 -0.04 1.87 1.78 2kmkA4 LYS 56 HB3 -0.03 -0.13 -0.41 -0.04 1.79 1.18 2kmkA4 LYS 56 HG2 -0.01 0.04 -0.41 -0.04 1.46 1.04 2kmkA4 LYS 56 HG3 -0.05 0.10 -0.73 -0.04 1.46 0.74 2kmkA4 LYS 56 HD2 -0.13 -0.01 -0.16 -0.04 1.69 1.35 2kmkA4 LYS 56 HD3 -0.15 0.06 -0.29 -0.04 1.68 1.25 2kmkA4 LYS 56 HE2 -0.08 0.06 -0.12 -0.04 2.99 2.82 2kmkA4 LYS 56 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.79 2kmkA4 PRO 57 HA -0.03 0.10 0.39 -0.51 4.44 4.38 2kmkA4 PRO 57 HB2 -0.28 -0.01 -0.03 -0.04 2.28 1.92 2kmkA4 PRO 57 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 2kmkA4 PRO 57 HG2 0.14 0.03 0.02 -0.04 2.03 2.18 2kmkA4 PRO 57 HG3 0.21 0.02 -0.02 -0.04 2.03 2.20 2kmkA4 PRO 57 HD2 0.21 0.20 0.15 -0.04 3.68 4.20 2kmkA4 PRO 57 HD3 0.20 0.14 -0.43 -0.04 3.65 3.52 2kmkA4 HIS 58 H 0.16 0.36 -0.47 -0.55 8.41 7.92 2kmkA4 HIS 58 HA 0.06 0.16 0.76 -0.75 4.63 4.86 2kmkA4 HIS 58 HB2 0.16 0.08 0.01 -0.04 3.26 3.48 2kmkA4 HIS 58 HB3 0.10 -0.07 -0.07 -0.04 3.20 3.11 2kmkA4 HIS 58 HD2 0.03 0.03 -0.07 -0.04 6.97 6.92 2kmkA4 HIS 58 HE1 0.01 0.06 0.03 -0.04 7.75 7.80 2kmkA4 LYS 59 H 0.05 0.30 0.02 -0.55 8.42 8.24 2kmkA4 LYS 59 HA 0.05 0.13 0.81 -0.75 4.32 4.56 2kmkA4 LYS 59 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 2kmkA4 LYS 59 HB3 0.01 0.08 -0.08 -0.04 1.79 1.76 2kmkA4 LYS 59 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.36 2kmkA4 LYS 59 HG3 0.00 0.01 -0.15 -0.04 1.46 1.28 2kmkA4 LYS 59 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 2kmkA4 LYS 59 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.59 2kmkA4 LYS 59 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 2kmkA4 LYS 59 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2kmkA4 CYS 60 H 0.12 0.57 0.23 -0.55 8.50 8.87 2kmkA4 CYS 60 HA 0.15 0.04 0.52 -0.75 4.58 4.54 2kmkA4 CYS 60 HB2 0.23 0.05 0.04 -0.04 2.97 3.24 2kmkA4 CYS 60 HB3 0.20 0.14 0.16 -0.04 2.97 3.44 2kmkA4 GLN 61 H 0.08 0.19 0.19 -0.55 8.47 8.38 2kmkA4 GLN 61 HA 0.03 0.17 0.46 -0.75 4.36 4.26 2kmkA4 GLN 61 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 2kmkA4 GLN 61 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2kmkA4 GLN 61 HG2 0.05 -0.07 0.16 -0.04 2.40 2.51 2kmkA4 GLN 61 HG3 0.03 -0.00 0.05 -0.04 2.39 2.43 2kmkA4 GLN 61 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 2kmkA4 GLN 61 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2kmkA4 VAL 62 H 0.06 -0.12 -0.58 -0.55 8.24 7.05 2kmkA4 VAL 62 HA -0.12 0.23 0.71 -0.75 4.13 4.19 2kmkA4 VAL 62 HB -0.51 -0.14 0.10 -0.04 2.12 1.53 2kmkA4 VAL 62 HG13 -0.80 0.03 -0.04 -0.04 0.97 0.12 2kmkA4 VAL 62 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 2kmkA4 CYS 63 H 0.11 -0.07 0.04 -0.55 8.50 8.03 2kmkA4 CYS 63 HA 0.02 0.28 0.82 -0.75 4.58 4.94 2kmkA4 CYS 63 HB2 0.15 0.06 0.09 -0.04 2.97 3.23 2kmkA4 CYS 63 HB3 0.21 0.01 -0.03 -0.04 2.97 3.12 2kmkA4 GLY 64 H 0.09 0.09 0.02 -0.55 8.43 8.08 2kmkA4 GLY 64 HA2 0.02 0.09 0.28 -0.51 4.01 3.89 2kmkA4 GLY 64 HA3 0.02 0.16 0.68 -0.51 4.01 4.36 2kmkA4 LYS 65 H 0.09 -0.13 0.01 -0.55 8.42 7.84 2kmkA4 LYS 65 HA -0.13 0.20 0.64 -0.75 4.32 4.29 2kmkA4 LYS 65 HB2 0.09 -0.03 0.04 -0.04 1.87 1.93 2kmkA4 LYS 65 HB3 -0.28 -0.04 -0.03 -0.04 1.79 1.39 2kmkA4 LYS 65 HG2 -0.41 0.01 0.11 -0.04 1.46 1.13 2kmkA4 LYS 65 HG3 -0.09 0.06 0.05 -0.04 1.46 1.44 2kmkA4 LYS 65 HD2 0.25 -0.05 -0.01 -0.04 1.69 1.84 2kmkA4 LYS 65 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 2kmkA4 LYS 65 HE2 0.19 -0.03 -0.03 -0.04 2.99 3.08 2kmkA4 LYS 65 HE3 0.16 -0.01 -0.01 -0.04 2.99 3.10 2kmkA4 ALA 66 H -0.49 0.21 0.19 -0.55 8.40 7.75 2kmkA4 ALA 66 HA -0.17 0.14 0.98 -0.75 4.34 4.54 2kmkA4 ALA 66 HB3 -0.13 0.06 -0.05 -0.04 1.41 1.24 2kmkA4 PHE 67 H 0.12 0.83 0.22 -0.55 8.34 8.96 2kmkA4 PHE 67 HA -0.01 0.18 0.95 -0.75 4.62 4.99 2kmkA4 PHE 67 HB2 -0.01 0.02 -0.02 -0.04 3.15 3.10 2kmkA4 PHE 67 HB3 -0.04 -0.12 0.02 -0.04 3.06 2.88 2kmkA4 PHE 67 HD2 -0.07 0.05 -0.09 -0.04 7.28 7.13 2kmkA4 PHE 67 HE2 -0.38 -0.02 -0.12 -0.04 7.38 6.82 2kmkA4 PHE 67 HZ -0.72 0.00 -0.08 -0.04 7.32 6.49 2kmkA4 SER 68 H 0.14 0.16 0.17 -0.55 8.46 8.38 2kmkA4 SER 68 HA 0.19 0.16 0.61 -0.75 4.49 4.70 2kmkA4 SER 68 HB2 0.07 -0.11 0.13 -0.04 3.95 4.00 2kmkA4 SER 68 HB3 0.09 0.05 0.08 -0.04 3.93 4.12 2kmkA4 GLN 69 H 0.07 0.05 -0.01 -0.55 8.47 8.04 2kmkA4 GLN 69 HA -0.16 0.29 0.99 -0.75 4.36 4.72 2kmkA4 GLN 69 HB2 -0.06 -0.18 0.03 -0.04 2.15 1.90 2kmkA4 GLN 69 HB3 -0.08 0.01 0.08 -0.04 2.02 2.00 2kmkA4 GLN 69 HG2 0.00 0.15 -0.23 -0.04 2.40 2.29 2kmkA4 GLN 69 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 2kmkA4 GLN 69 HE21 0.03 0.06 -0.03 -0.04 6.97 6.98 2kmkA4 GLN 69 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2kmkA4 SER 70 H -0.57 0.27 0.14 -0.55 8.46 7.75 2kmkA4 SER 70 HA -0.46 0.12 0.38 -0.75 4.49 3.78 2kmkA4 SER 70 HB2 -0.08 0.06 0.06 -0.04 3.95 3.95 2kmkA4 SER 70 HB3 -0.22 0.10 0.13 -0.04 3.93 3.90 2kmkA4 SER 71 H -0.15 0.12 -0.16 -0.55 8.46 7.72 2kmkA4 SER 71 HA -0.07 0.07 0.33 -0.75 4.49 4.07 2kmkA4 SER 71 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 2kmkA4 SER 71 HB3 -0.06 -0.06 0.04 -0.04 3.93 3.81 2kmkA4 ASN 72 H -0.12 0.13 -0.47 -0.55 8.53 7.52 2kmkA4 ASN 72 HA -0.13 0.10 0.52 -0.75 4.76 4.50 2kmkA4 ASN 72 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 2kmkA4 ASN 72 HB3 -0.07 0.05 0.07 -0.04 2.79 2.80 2kmkA4 ASN 72 HD21 0.09 0.02 0.05 -0.04 7.03 7.15 2kmkA4 ASN 72 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2kmkA4 LEU 73 H -0.24 0.29 -0.22 -0.55 8.37 7.65 2kmkA4 LEU 73 HA -0.67 0.03 0.46 -0.75 4.35 3.41 2kmkA4 LEU 73 HB2 -0.02 0.05 0.00 -0.04 1.64 1.63 2kmkA4 LEU 73 HB3 -0.11 -0.01 0.22 -0.04 1.64 1.70 2kmkA4 LEU 73 HG 0.00 -0.01 -0.33 -0.04 1.64 1.26 2kmkA4 LEU 73 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 2kmkA4 LEU 73 HD23 0.14 0.00 -0.16 -0.04 0.89 0.83 2kmkA4 ILE 74 H -0.12 0.92 0.10 -0.55 8.25 8.60 2kmkA4 ILE 74 HA -0.03 0.01 0.32 -0.75 4.18 3.72 2kmkA4 ILE 74 HB -0.06 0.05 0.09 -0.04 1.89 1.92 2kmkA4 ILE 74 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.44 2kmkA4 ILE 74 HG13 -0.06 0.06 -0.06 -0.04 1.21 1.11 2kmkA4 ILE 74 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2kmkA4 ILE 74 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2kmkA4 THR 75 H -0.10 0.50 -0.31 -0.55 8.28 7.82 2kmkA4 THR 75 HA -0.06 0.00 0.39 -0.75 4.39 3.96 2kmkA4 THR 75 HB -0.10 0.08 0.16 -0.04 4.32 4.42 2kmkA4 THR 75 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.02 2kmkA4 HIS 76 H -0.16 0.63 -0.14 -0.55 8.41 8.20 2kmkA4 HIS 76 HA -0.21 0.00 0.45 -0.75 4.63 4.12 2kmkA4 HIS 76 HB2 -0.55 0.01 0.14 -0.04 3.26 2.82 2kmkA4 HIS 76 HB3 -0.66 0.07 0.30 -0.04 3.20 2.87 2kmkA4 HIS 76 HD2 0.04 -0.01 -0.33 -0.04 6.97 6.63 2kmkA4 HIS 76 HE1 0.25 0.03 -0.01 -0.04 7.75 7.97 2kmkA4 SER 77 H -0.02 1.06 -0.10 -0.55 8.46 8.85 2kmkA4 SER 77 HA 0.19 -0.03 0.44 -0.75 4.49 4.33 2kmkA4 SER 77 HB2 0.13 -0.09 0.03 -0.04 3.95 3.98 2kmkA4 SER 77 HB3 0.04 0.17 -0.00 -0.04 3.93 4.09 2kmkA4 ARG 78 H -0.06 0.53 -0.35 -0.55 8.46 8.04 2kmkA4 ARG 78 HA -0.02 0.01 0.32 -0.75 4.34 3.89 2kmkA4 ARG 78 HB2 -0.07 0.27 0.22 -0.04 1.90 2.29 2kmkA4 ARG 78 HB3 -0.04 -0.16 -0.03 -0.04 1.80 1.53 2kmkA4 ARG 78 HG2 -0.03 0.08 0.03 -0.04 1.67 1.71 2kmkA4 ARG 78 HG3 -0.04 -0.07 -0.09 -0.04 1.67 1.44 2kmkA4 ARG 78 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2kmkA4 ARG 78 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.09 2kmkA4 LYS 79 H -0.18 0.48 -0.31 -0.55 8.42 7.86 2kmkA4 LYS 79 HA -0.11 -0.09 0.38 -0.75 4.32 3.75 2kmkA4 LYS 79 HB2 -0.47 0.18 0.18 -0.04 1.87 1.71 2kmkA4 LYS 79 HB3 -0.22 -0.02 0.05 -0.04 1.79 1.56 2kmkA4 LYS 79 HG2 -0.12 -0.07 0.03 -0.04 1.46 1.26 2kmkA4 LYS 79 HG3 -0.17 0.20 0.11 -0.04 1.46 1.56 2kmkA4 LYS 79 HD2 -0.26 0.01 0.06 -0.04 1.69 1.45 2kmkA4 LYS 79 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.51 2kmkA4 LYS 79 HE2 -0.09 -0.01 -0.11 -0.04 2.99 2.73 2kmkA4 LYS 79 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 2kmkA4 HIS 80 H -0.32 0.38 -0.24 -0.55 8.41 7.69 2kmkA4 HIS 80 HA -0.05 0.04 0.40 -0.75 4.63 4.27 2kmkA4 HIS 80 HB2 -0.01 0.13 0.15 -0.04 3.26 3.48 2kmkA4 HIS 80 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 2kmkA4 HIS 80 HD2 0.11 -0.06 0.00 -0.04 6.97 6.98 2kmkA4 HIS 80 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 2kmkA4 THR 81 H 0.03 0.45 -0.39 -0.55 8.28 7.82 2kmkA4 THR 81 HA 0.03 0.17 0.75 -0.75 4.39 4.58 2kmkA4 THR 81 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 2kmkA4 THR 81 HG23 0.01 -0.02 0.11 -0.04 1.22 1.28 2kmkA4 GLY 82 H -0.01 0.55 -0.80 -0.55 8.43 7.62 2kmkA4 GLY 82 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.66 2kmkA4 GLY 82 HA3 -0.01 -0.05 0.14 -0.51 4.01 3.58