============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 1 0.900 -27.291 17.052 2.058 -99.200 -91.000 HIS 5 0.900 -19.687 10.988 -5.207 -99.200 -91.000 HIS 12 0.900 -16.127 2.856 1.761 -99.200 -91.000 PHE 29 1.000 0.134 -4.966 3.491 -99.200 -91.000 PHE 42 1.000 6.851 8.954 -3.454 -99.200 -91.000 TYR 78 0.840 0.571 -10.487 1.536 -99.200 -91.000 PHE 81 1.000 5.980 -6.783 -2.450 -99.200 -91.000 HIS 87 0.900 12.882 -17.080 -3.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6jA9 HIS 1 HA -0.01 -0.02 0.12 -0.75 4.63 3.97 1s6jA9 HIS 1 HB2 -0.02 -0.01 0.07 -0.04 3.26 3.27 1s6jA9 HIS 1 HB3 -0.02 -0.02 0.13 -0.04 3.20 3.24 1s6jA9 HIS 1 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 1s6jA9 HIS 1 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1s6jA9 SER 2 H 0.02 0.31 0.10 -0.55 8.46 8.34 1s6jA9 SER 2 HA -0.01 0.10 0.73 -0.75 4.49 4.57 1s6jA9 SER 2 HB2 0.08 -0.29 -0.03 -0.04 3.95 3.67 1s6jA9 SER 2 HB3 0.03 0.17 -0.22 -0.04 3.93 3.87 1s6jA9 SER 3 H 0.10 0.08 0.14 -0.55 8.46 8.23 1s6jA9 SER 3 HA 0.05 0.26 0.89 -0.75 4.49 4.93 1s6jA9 SER 3 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 1s6jA9 SER 3 HB3 0.05 0.04 -0.01 -0.04 3.93 3.97 1s6jA9 GLY 4 H 0.35 -0.07 0.06 -0.55 8.43 8.22 1s6jA9 GLY 4 HA2 0.03 0.10 0.39 -0.51 4.01 4.01 1s6jA9 GLY 4 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 1s6jA9 HIS 5 H 0.20 0.11 0.04 -0.55 8.41 8.21 1s6jA9 HIS 5 HA -0.03 0.26 0.89 -0.75 4.63 4.99 1s6jA9 HIS 5 HB2 0.01 0.07 0.02 -0.04 3.26 3.32 1s6jA9 HIS 5 HB3 -0.00 -0.05 0.18 -0.04 3.20 3.29 1s6jA9 HIS 5 HD2 -0.00 0.03 0.02 -0.04 6.97 6.98 1s6jA9 HIS 5 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 1s6jA9 ILE 6 H 0.12 0.19 0.11 -0.55 8.25 8.12 1s6jA9 ILE 6 HA 0.06 -0.11 0.39 -0.75 4.18 3.76 1s6jA9 ILE 6 HB 0.08 0.05 0.18 -0.04 1.89 2.16 1s6jA9 ILE 6 HG12 0.03 -0.05 0.11 -0.04 1.49 1.55 1s6jA9 ILE 6 HG13 0.06 0.08 0.04 -0.04 1.21 1.34 1s6jA9 ILE 6 HG23 0.15 0.02 -0.10 -0.04 0.93 0.96 1s6jA9 ILE 6 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.75 1s6jA9 ASP 7 H 0.12 -0.08 0.17 -0.55 8.40 8.07 1s6jA9 ASP 7 HA 0.06 0.26 0.80 -0.75 4.63 4.99 1s6jA9 ASP 7 HB2 0.06 0.05 -0.23 -0.04 2.71 2.54 1s6jA9 ASP 7 HB3 0.06 -0.24 0.13 -0.04 2.70 2.61 1s6jA9 ASP 8 H 0.08 -0.08 0.17 -0.55 8.40 8.03 1s6jA9 ASP 8 HA 0.03 0.29 0.90 -0.75 4.63 5.10 1s6jA9 ASP 8 HB2 0.02 0.06 0.01 -0.04 2.71 2.76 1s6jA9 ASP 8 HB3 0.02 0.09 -0.10 -0.04 2.70 2.67 1s6jA9 ASP 9 H 0.08 0.04 0.08 -0.55 8.40 8.05 1s6jA9 ASP 9 HA 0.20 0.01 0.38 -0.75 4.63 4.46 1s6jA9 ASP 9 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 1s6jA9 ASP 9 HB3 0.04 0.25 0.04 -0.04 2.70 2.99 1s6jA9 ASP 10 H 0.08 0.02 0.11 -0.55 8.40 8.07 1s6jA9 ASP 10 HA 0.02 0.32 0.85 -0.75 4.63 5.06 1s6jA9 ASP 10 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 1s6jA9 ASP 10 HB3 -0.01 0.13 -0.01 -0.04 2.70 2.77 1s6jA9 LYS 11 H -0.12 0.09 0.07 -0.55 8.42 7.90 1s6jA9 LYS 11 HA -0.07 0.26 0.65 -0.75 4.32 4.41 1s6jA9 LYS 11 HB2 -0.12 0.08 0.07 -0.04 1.87 1.86 1s6jA9 LYS 11 HB3 -0.14 0.09 0.01 -0.04 1.79 1.71 1s6jA9 LYS 11 HG2 -0.23 0.04 -0.08 -0.04 1.46 1.15 1s6jA9 LYS 11 HG3 -0.50 -0.18 -0.07 -0.04 1.46 0.66 1s6jA9 LYS 11 HD2 -0.24 -0.03 -0.79 -0.04 1.69 0.59 1s6jA9 LYS 11 HD3 -0.15 0.06 -0.13 -0.04 1.68 1.43 1s6jA9 LYS 11 HE2 -0.21 0.02 -0.08 -0.04 2.99 2.68 1s6jA9 LYS 11 HE3 -0.89 -0.04 -0.13 -0.04 2.99 1.89 1s6jA9 HIS 12 H -0.10 -0.07 -0.18 -0.55 8.41 7.52 1s6jA9 HIS 12 HA 0.00 0.14 0.35 -0.75 4.63 4.36 1s6jA9 HIS 12 HB2 0.00 -0.08 -0.06 -0.04 3.26 3.09 1s6jA9 HIS 12 HB3 0.00 0.14 -0.03 -0.04 3.20 3.26 1s6jA9 HIS 12 HD2 0.01 -0.16 -0.21 -0.04 6.97 6.56 1s6jA9 HIS 12 HE1 0.01 0.06 -0.05 -0.04 7.75 7.72 1s6jA9 MET 13 H 0.05 0.08 -0.83 -0.55 8.47 7.23 1s6jA9 MET 13 HA 0.04 0.10 0.29 -0.75 4.52 4.20 1s6jA9 MET 13 HB2 0.01 0.09 -0.04 -0.04 2.15 2.17 1s6jA9 MET 13 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 1s6jA9 MET 13 HG2 0.03 -0.04 -0.02 -0.04 2.63 2.56 1s6jA9 MET 13 HG3 0.04 -0.06 -0.25 -0.04 2.56 2.24 1s6jA9 MET 13 HE3 0.00 0.00 0.10 -0.04 2.10 2.17 1s6jA9 ALA 14 H 0.01 0.26 -0.47 -0.55 8.40 7.65 1s6jA9 ALA 14 HA 0.01 0.18 0.70 -0.75 4.34 4.48 1s6jA9 ALA 14 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1s6jA9 GLU 15 H 0.04 0.14 -0.39 -0.55 8.60 7.83 1s6jA9 GLU 15 HA 0.03 0.13 0.61 -0.75 4.29 4.30 1s6jA9 GLU 15 HB2 0.11 0.00 0.11 -0.04 2.09 2.27 1s6jA9 GLU 15 HB3 0.06 -0.04 0.16 -0.04 1.99 2.14 1s6jA9 GLU 15 HG2 -0.01 0.16 -0.05 -0.04 2.34 2.41 1s6jA9 GLU 15 HG3 0.01 -0.07 -0.07 -0.04 2.34 2.17 1s6jA9 ARG 16 H 0.03 0.15 -0.87 -0.55 8.46 7.21 1s6jA9 ARG 16 HA 0.02 0.06 0.57 -0.75 4.34 4.23 1s6jA9 ARG 16 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1s6jA9 ARG 16 HB3 0.01 -0.00 0.08 -0.04 1.80 1.84 1s6jA9 ARG 16 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 1s6jA9 ARG 16 HG3 0.03 0.08 -0.05 -0.04 1.67 1.68 1s6jA9 ARG 16 HD2 0.01 0.08 0.09 -0.04 3.22 3.36 1s6jA9 ARG 16 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1s6jA9 LEU 17 H 0.01 0.34 0.15 -0.55 8.37 8.32 1s6jA9 LEU 17 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1s6jA9 LEU 17 HB2 -0.01 -0.13 0.12 -0.04 1.64 1.58 1s6jA9 LEU 17 HB3 0.01 0.02 0.08 -0.04 1.64 1.70 1s6jA9 LEU 17 HG 0.00 0.15 0.15 -0.04 1.64 1.89 1s6jA9 LEU 17 HD13 -0.02 0.00 -0.22 -0.04 0.93 0.65 1s6jA9 LEU 17 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.82 1s6jA9 SER 18 H 0.01 0.03 0.18 -0.55 8.46 8.13 1s6jA9 SER 18 HA -0.00 0.33 0.77 -0.75 4.49 4.83 1s6jA9 SER 18 HB2 0.01 0.25 -0.09 -0.04 3.95 4.08 1s6jA9 SER 18 HB3 0.01 -0.10 0.10 -0.04 3.93 3.90 1s6jA9 GLU 19 H 0.00 0.31 0.17 -0.55 8.60 8.54 1s6jA9 GLU 19 HA -0.00 0.06 0.41 -0.75 4.29 4.00 1s6jA9 GLU 19 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 1s6jA9 GLU 19 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1s6jA9 GLU 19 HG2 -0.00 0.04 0.06 -0.04 2.34 2.39 1s6jA9 GLU 19 HG3 0.00 -0.00 0.12 -0.04 2.34 2.42 1s6jA9 GLU 20 H 0.03 0.08 -0.53 -0.55 8.60 7.63 1s6jA9 GLU 20 HA 0.07 0.14 0.35 -0.75 4.29 4.10 1s6jA9 GLU 20 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 1s6jA9 GLU 20 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 1s6jA9 GLU 20 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1s6jA9 GLU 20 HG3 0.04 -0.13 0.02 -0.04 2.34 2.22 1s6jA9 GLU 21 H 0.03 0.47 -0.30 -0.55 8.60 8.26 1s6jA9 GLU 21 HA 0.20 0.05 0.97 -0.75 4.29 4.76 1s6jA9 GLU 21 HB2 0.05 -0.07 0.01 -0.04 2.09 2.03 1s6jA9 GLU 21 HB3 -0.03 0.13 0.08 -0.04 1.99 2.14 1s6jA9 GLU 21 HG2 -0.25 0.11 0.06 -0.04 2.34 2.22 1s6jA9 GLU 21 HG3 0.01 -0.40 0.27 -0.04 2.34 2.18 1s6jA9 ILE 22 H -0.03 0.21 0.11 -0.55 8.25 7.99 1s6jA9 ILE 22 HA -0.19 0.14 0.48 -0.75 4.18 3.85 1s6jA9 ILE 22 HB -0.04 -0.08 -0.01 -0.04 1.89 1.73 1s6jA9 ILE 22 HG12 -0.04 0.18 -0.21 -0.04 1.49 1.38 1s6jA9 ILE 22 HG13 -0.04 0.02 -0.21 -0.04 1.21 0.94 1s6jA9 ILE 22 HG23 -0.07 0.03 -0.06 -0.04 0.93 0.79 1s6jA9 ILE 22 HD13 -0.08 0.02 -0.11 -0.04 0.88 0.67 1s6jA9 GLY 23 H -0.01 0.40 -0.16 -0.55 8.43 8.11 1s6jA9 GLY 23 HA2 -0.05 0.09 0.38 -0.51 4.01 3.92 1s6jA9 GLY 23 HA3 0.04 0.10 0.29 -0.51 4.01 3.94 1s6jA9 GLY 24 H -1.21 0.17 -0.14 -0.55 8.43 6.70 1s6jA9 GLY 24 HA2 -0.36 0.10 0.55 -0.51 4.01 3.80 1s6jA9 GLY 24 HA3 -1.14 0.07 0.29 -0.51 4.01 2.71 1s6jA9 LEU 25 H -0.54 0.18 -0.54 -0.55 8.37 6.92 1s6jA9 LEU 25 HA -0.55 -0.10 0.31 -0.75 4.35 3.25 1s6jA9 LEU 25 HB2 -0.61 0.12 0.16 -0.04 1.64 1.27 1s6jA9 LEU 25 HB3 -0.28 0.13 0.14 -0.04 1.64 1.59 1s6jA9 LEU 25 HG -0.13 0.06 -0.18 -0.04 1.64 1.35 1s6jA9 LEU 25 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.74 1s6jA9 LEU 25 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.67 1s6jA9 LYS 26 H -0.15 0.22 -0.72 -0.55 8.42 7.21 1s6jA9 LYS 26 HA -0.04 0.12 0.48 -0.75 4.32 4.12 1s6jA9 LYS 26 HB2 -0.06 0.06 0.09 -0.04 1.87 1.92 1s6jA9 LYS 26 HB3 -0.05 -0.07 0.17 -0.04 1.79 1.80 1s6jA9 LYS 26 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.37 1s6jA9 LYS 26 HG3 -0.02 0.01 -0.24 -0.04 1.46 1.17 1s6jA9 LYS 26 HD2 -0.02 0.04 0.04 -0.04 1.69 1.70 1s6jA9 LYS 26 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 1s6jA9 LYS 26 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1s6jA9 LYS 26 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1s6jA9 GLU 27 H -0.03 0.08 0.04 -0.55 8.60 8.15 1s6jA9 GLU 27 HA 0.01 0.21 0.64 -0.75 4.29 4.39 1s6jA9 GLU 27 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1s6jA9 GLU 27 HB3 0.01 -0.14 0.19 -0.04 1.99 2.01 1s6jA9 GLU 27 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 1s6jA9 GLU 27 HG3 0.01 0.02 -0.26 -0.04 2.34 2.07 1s6jA9 LEU 28 H 0.03 0.06 0.13 -0.55 8.37 8.04 1s6jA9 LEU 28 HA 0.02 0.08 0.33 -0.75 4.35 4.02 1s6jA9 LEU 28 HB2 0.16 -0.00 0.16 -0.04 1.64 1.91 1s6jA9 LEU 28 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1s6jA9 LEU 28 HG 0.06 -0.04 0.15 -0.04 1.64 1.76 1s6jA9 LEU 28 HD13 0.25 -0.01 0.03 -0.04 0.93 1.15 1s6jA9 LEU 28 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 1s6jA9 PHE 29 H 0.43 0.49 -0.19 -0.55 8.34 8.52 1s6jA9 PHE 29 HA -0.04 -0.10 0.36 -0.75 4.62 4.09 1s6jA9 PHE 29 HB2 -0.07 0.14 0.09 -0.04 3.15 3.28 1s6jA9 PHE 29 HB3 -0.04 -0.07 -0.10 -0.04 3.06 2.82 1s6jA9 PHE 29 HD2 -0.08 -0.00 -0.45 -0.04 7.28 6.70 1s6jA9 PHE 29 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 1s6jA9 PHE 29 HZ 0.19 -0.15 -0.11 -0.04 7.32 7.20 1s6jA9 LYS 30 H 0.13 0.32 -0.25 -0.55 8.42 8.06 1s6jA9 LYS 30 HA 0.05 -0.03 0.31 -0.75 4.32 3.89 1s6jA9 LYS 30 HB2 0.02 0.23 0.09 -0.04 1.87 2.17 1s6jA9 LYS 30 HB3 0.01 -0.06 0.05 -0.04 1.79 1.76 1s6jA9 LYS 30 HG2 0.02 -0.11 0.13 -0.04 1.46 1.46 1s6jA9 LYS 30 HG3 0.02 0.39 0.28 -0.04 1.46 2.10 1s6jA9 LYS 30 HD2 -0.01 -0.10 0.10 -0.04 1.69 1.64 1s6jA9 LYS 30 HD3 -0.00 0.19 0.18 -0.04 1.68 2.00 1s6jA9 LYS 30 HE2 -0.00 -0.07 0.03 -0.04 2.99 2.91 1s6jA9 LYS 30 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1s6jA9 MET 31 H 0.02 0.23 -0.86 -0.55 8.47 7.31 1s6jA9 MET 31 HA -0.00 0.10 0.64 -0.75 4.52 4.50 1s6jA9 MET 31 HB2 0.00 -0.04 0.01 -0.04 2.15 2.07 1s6jA9 MET 31 HB3 -0.01 0.07 0.04 -0.04 2.03 2.10 1s6jA9 MET 31 HG2 -0.02 -0.01 -0.17 -0.04 2.63 2.39 1s6jA9 MET 31 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.54 1s6jA9 MET 31 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 1s6jA9 ILE 32 H -0.03 0.37 0.09 -0.55 8.25 8.12 1s6jA9 ILE 32 HA -0.06 0.13 0.75 -0.75 4.18 4.24 1s6jA9 ILE 32 HB -0.20 -0.15 0.15 -0.04 1.89 1.65 1s6jA9 ILE 32 HG12 -0.07 0.23 0.04 -0.04 1.49 1.65 1s6jA9 ILE 32 HG13 -0.13 -0.11 -0.04 -0.04 1.21 0.89 1s6jA9 ILE 32 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.54 1s6jA9 ILE 32 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 1s6jA9 ASP 33 H -0.09 0.14 0.19 -0.55 8.40 8.09 1s6jA9 ASP 33 HA -0.05 -0.08 0.36 -0.75 4.63 4.11 1s6jA9 ASP 33 HB2 0.02 -0.01 -0.04 -0.04 2.71 2.64 1s6jA9 ASP 33 HB3 0.09 0.15 -0.03 -0.04 2.70 2.86 1s6jA9 THR 34 H -0.03 0.11 0.30 -0.55 8.28 8.11 1s6jA9 THR 34 HA -0.02 0.24 0.34 -0.75 4.39 4.21 1s6jA9 THR 34 HB -0.03 -0.18 0.11 -0.04 4.32 4.18 1s6jA9 THR 34 HG23 -0.02 0.01 0.08 -0.04 1.22 1.24 1s6jA9 ASP 35 H 0.00 -0.17 -0.62 -0.55 8.40 7.07 1s6jA9 ASP 35 HA 0.01 0.28 0.76 -0.75 4.63 4.92 1s6jA9 ASP 35 HB2 0.02 -0.10 0.05 -0.04 2.71 2.64 1s6jA9 ASP 35 HB3 0.02 0.06 0.07 -0.04 2.70 2.82 1s6jA9 ASN 36 H 0.03 0.24 -0.26 -0.55 8.53 8.00 1s6jA9 ASN 36 HA 0.07 -0.03 0.18 -0.75 4.76 4.23 1s6jA9 ASN 36 HB2 0.01 0.16 -0.16 -0.04 2.88 2.86 1s6jA9 ASN 36 HB3 0.02 -0.04 0.15 -0.04 2.79 2.88 1s6jA9 ASN 36 HD21 0.02 -0.13 0.08 -0.04 7.03 6.96 1s6jA9 ASN 36 HD22 0.01 0.30 0.10 -0.04 7.74 8.11 1s6jA9 SER 37 H 0.05 -0.11 -0.90 -0.55 8.46 6.96 1s6jA9 SER 37 HA 0.02 0.20 0.40 -0.75 4.49 4.36 1s6jA9 SER 37 HB2 0.05 -0.11 -0.03 -0.04 3.95 3.82 1s6jA9 SER 37 HB3 0.03 0.03 0.05 -0.04 3.93 4.01 1s6jA9 GLY 38 H 0.11 -0.05 -0.52 -0.55 8.43 7.43 1s6jA9 GLY 38 HA2 -0.05 0.01 0.18 -0.51 4.01 3.64 1s6jA9 GLY 38 HA3 -0.05 0.24 0.70 -0.51 4.01 4.39 1s6jA9 THR 39 H 0.15 0.04 -0.16 -0.55 8.28 7.77 1s6jA9 THR 39 HA 0.32 0.21 0.82 -0.75 4.39 4.98 1s6jA9 THR 39 HB 0.10 0.03 -0.13 -0.04 4.32 4.28 1s6jA9 THR 39 HG23 0.08 0.08 -0.30 -0.04 1.22 1.05 1s6jA9 ILE 40 H 0.08 0.51 0.20 -0.55 8.25 8.49 1s6jA9 ILE 40 HA -0.02 0.09 0.92 -0.75 4.18 4.41 1s6jA9 ILE 40 HB -0.19 0.05 0.07 -0.04 1.89 1.79 1s6jA9 ILE 40 HG12 -0.18 0.00 -0.09 -0.04 1.49 1.18 1s6jA9 ILE 40 HG13 -0.30 -0.09 -0.24 -0.04 1.21 0.54 1s6jA9 ILE 40 HG23 -0.13 0.00 -0.17 -0.04 0.93 0.59 1s6jA9 ILE 40 HD13 -0.50 0.02 -0.11 -0.04 0.88 0.25 1s6jA9 THR 41 H -0.02 0.14 0.20 -0.55 8.28 8.05 1s6jA9 THR 41 HA 0.04 0.28 0.97 -0.75 4.39 4.94 1s6jA9 THR 41 HB 0.03 -0.14 0.08 -0.04 4.32 4.24 1s6jA9 THR 41 HG23 0.08 0.11 0.17 -0.04 1.22 1.54 1s6jA9 PHE 42 H 0.18 0.37 0.19 -0.55 8.34 8.52 1s6jA9 PHE 42 HA -0.03 0.07 0.38 -0.75 4.62 4.30 1s6jA9 PHE 42 HB2 -0.01 0.05 0.15 -0.04 3.15 3.30 1s6jA9 PHE 42 HB3 -0.01 0.03 0.14 -0.04 3.06 3.18 1s6jA9 PHE 42 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 1s6jA9 PHE 42 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.23 1s6jA9 PHE 42 HZ -0.01 0.06 0.01 -0.04 7.32 7.34 1s6jA9 ASP 43 H 0.05 0.06 -0.36 -0.55 8.40 7.60 1s6jA9 ASP 43 HA -0.26 0.14 0.46 -0.75 4.63 4.22 1s6jA9 ASP 43 HB2 0.01 0.04 0.08 -0.04 2.71 2.81 1s6jA9 ASP 43 HB3 -0.02 -0.10 0.10 -0.04 2.70 2.65 1s6jA9 GLU 44 H -0.05 0.05 -0.01 -0.55 8.60 8.05 1s6jA9 GLU 44 HA -0.07 0.17 0.50 -0.75 4.29 4.13 1s6jA9 GLU 44 HB2 -0.04 -0.06 0.19 -0.04 2.09 2.14 1s6jA9 GLU 44 HB3 -0.03 0.05 0.13 -0.04 1.99 2.09 1s6jA9 GLU 44 HG2 -0.03 -0.06 0.23 -0.04 2.34 2.44 1s6jA9 GLU 44 HG3 -0.06 0.17 -0.12 -0.04 2.34 2.29 1s6jA9 LEU 45 H -0.10 0.34 -0.41 -0.55 8.37 7.65 1s6jA9 LEU 45 HA -0.09 0.04 0.30 -0.75 4.35 3.84 1s6jA9 LEU 45 HB2 -0.03 0.03 -0.21 -0.04 1.64 1.39 1s6jA9 LEU 45 HB3 -0.12 0.06 0.16 -0.04 1.64 1.70 1s6jA9 LEU 45 HG -0.04 -0.02 -0.27 -0.04 1.64 1.27 1s6jA9 LEU 45 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 1s6jA9 LEU 45 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 1s6jA9 LYS 46 H -0.23 0.41 -0.03 -0.55 8.42 8.01 1s6jA9 LYS 46 HA -0.09 -0.03 0.39 -0.75 4.32 3.84 1s6jA9 LYS 46 HB2 -0.12 -0.05 0.01 -0.04 1.87 1.67 1s6jA9 LYS 46 HB3 -0.24 0.01 0.13 -0.04 1.79 1.64 1s6jA9 LYS 46 HG2 -0.30 0.23 0.14 -0.04 1.46 1.49 1s6jA9 LYS 46 HG3 -0.15 0.04 -0.14 -0.04 1.46 1.17 1s6jA9 LYS 46 HD2 -0.15 -0.05 -0.03 -0.04 1.69 1.42 1s6jA9 LYS 46 HD3 -0.40 -0.02 0.05 -0.04 1.68 1.27 1s6jA9 LYS 46 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.83 1s6jA9 LYS 46 HE3 -0.14 -0.03 0.01 -0.04 2.99 2.79 1s6jA9 ASP 47 H -0.12 0.23 -0.47 -0.55 8.40 7.50 1s6jA9 ASP 47 HA -0.06 0.01 0.23 -0.75 4.63 4.05 1s6jA9 ASP 47 HB2 -0.07 0.24 0.08 -0.04 2.71 2.93 1s6jA9 ASP 47 HB3 -0.05 0.02 0.12 -0.04 2.70 2.75 1s6jA9 GLY 48 H -0.07 0.28 -0.97 -0.55 8.43 7.13 1s6jA9 GLY 48 HA2 -0.04 0.20 0.72 -0.51 4.01 4.38 1s6jA9 GLY 48 HA3 -0.05 0.06 0.36 -0.51 4.01 3.87 1s6jA9 LEU 49 H -0.04 0.20 0.19 -0.55 8.37 8.17 1s6jA9 LEU 49 HA -0.02 0.19 0.67 -0.75 4.35 4.43 1s6jA9 LEU 49 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.64 1s6jA9 LEU 49 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.64 1s6jA9 LEU 49 HG -0.03 0.02 0.04 -0.04 1.64 1.63 1s6jA9 LEU 49 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1s6jA9 LEU 49 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1s6jA9 LYS 50 H -0.04 0.74 0.06 -0.55 8.42 8.61 1s6jA9 LYS 50 HA -0.02 -0.01 0.63 -0.75 4.32 4.16 1s6jA9 LYS 50 HB2 -0.06 0.19 -0.25 -0.04 1.87 1.71 1s6jA9 LYS 50 HB3 -0.04 0.03 -0.07 -0.04 1.79 1.67 1s6jA9 LYS 50 HG2 -0.06 -0.03 -0.09 -0.04 1.46 1.25 1s6jA9 LYS 50 HG3 -0.03 -0.01 -0.13 -0.04 1.46 1.25 1s6jA9 LYS 50 HD2 -0.03 -0.17 -0.26 -0.04 1.69 1.19 1s6jA9 LYS 50 HD3 -0.06 0.03 0.17 -0.04 1.68 1.78 1s6jA9 LYS 50 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.80 1s6jA9 LYS 50 HE3 -0.01 -0.08 -0.20 -0.04 2.99 2.66 1s6jA9 ARG 51 H -0.03 0.17 -0.65 -0.55 8.46 7.40 1s6jA9 ARG 51 HA -0.03 0.03 0.29 -0.75 4.34 3.87 1s6jA9 ARG 51 HB2 -0.03 0.45 0.21 -0.04 1.90 2.50 1s6jA9 ARG 51 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 1s6jA9 ARG 51 HG2 -0.02 -0.05 0.09 -0.04 1.67 1.65 1s6jA9 ARG 51 HG3 -0.02 0.02 0.07 -0.04 1.67 1.70 1s6jA9 ARG 51 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.02 1s6jA9 ARG 51 HD3 -0.02 0.02 -0.70 -0.04 3.22 2.48 1s6jA9 VAL 52 H -0.02 0.02 -0.63 -0.55 8.24 7.06 1s6jA9 VAL 52 HA -0.01 0.21 0.77 -0.75 4.13 4.34 1s6jA9 VAL 52 HB -0.01 0.01 0.01 -0.04 2.12 2.09 1s6jA9 VAL 52 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1s6jA9 VAL 52 HG23 -0.01 -0.04 -0.01 -0.04 0.95 0.85 1s6jA9 GLY 53 H -0.02 -0.05 -0.20 -0.55 8.43 7.62 1s6jA9 GLY 53 HA2 -0.01 -0.09 0.31 -0.51 4.01 3.70 1s6jA9 GLY 53 HA3 -0.01 0.10 0.37 -0.51 4.01 3.96 1s6jA9 SER 54 H -0.01 0.01 -0.08 -0.55 8.46 7.83 1s6jA9 SER 54 HA -0.00 0.21 0.49 -0.75 4.49 4.43 1s6jA9 SER 54 HB2 -0.01 0.06 0.04 -0.04 3.95 4.01 1s6jA9 SER 54 HB3 -0.00 -0.22 0.22 -0.04 3.93 3.89 1s6jA9 GLU 55 H -0.00 -0.01 0.14 -0.55 8.60 8.18 1s6jA9 GLU 55 HA 0.00 0.30 0.89 -0.75 4.29 4.73 1s6jA9 GLU 55 HB2 0.00 0.03 -0.03 -0.04 2.09 2.04 1s6jA9 GLU 55 HB3 0.00 -0.04 0.03 -0.04 1.99 1.93 1s6jA9 GLU 55 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 1s6jA9 GLU 55 HG3 0.00 0.00 0.00 -0.04 2.34 2.31 1s6jA9 LEU 56 H -0.00 -0.10 0.04 -0.55 8.37 7.76 1s6jA9 LEU 56 HA 0.00 0.01 0.34 -0.75 4.35 3.94 1s6jA9 LEU 56 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 1s6jA9 LEU 56 HB3 -0.00 -0.03 -0.11 -0.04 1.64 1.45 1s6jA9 LEU 56 HG -0.01 -0.04 -0.21 -0.04 1.64 1.34 1s6jA9 LEU 56 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1s6jA9 LEU 56 HD23 -0.01 -0.02 0.10 -0.04 0.89 0.92 1s6jA9 MET 57 H 0.01 0.11 0.19 -0.55 8.47 8.24 1s6jA9 MET 57 HA 0.01 0.30 0.96 -0.75 4.52 5.04 1s6jA9 MET 57 HB2 0.01 0.25 0.00 -0.04 2.15 2.37 1s6jA9 MET 57 HB3 0.02 -0.16 0.18 -0.04 2.03 2.03 1s6jA9 MET 57 HG2 0.02 -0.30 -0.02 -0.04 2.63 2.30 1s6jA9 MET 57 HG3 0.01 0.14 0.10 -0.04 2.56 2.77 1s6jA9 MET 57 HE3 0.01 0.04 0.01 -0.04 2.10 2.11 1s6jA9 GLU 58 H 0.02 0.33 0.12 -0.55 8.60 8.53 1s6jA9 GLU 58 HA 0.04 0.06 0.33 -0.75 4.29 3.96 1s6jA9 GLU 58 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1s6jA9 GLU 58 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 1s6jA9 GLU 58 HG2 0.14 -0.02 0.05 -0.04 2.34 2.47 1s6jA9 GLU 58 HG3 0.09 -0.00 0.10 -0.04 2.34 2.49 1s6jA9 SER 59 H 0.04 -0.05 -1.07 -0.55 8.46 6.83 1s6jA9 SER 59 HA 0.05 0.17 0.64 -0.75 4.49 4.60 1s6jA9 SER 59 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 1s6jA9 SER 59 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1s6jA9 GLU 60 H 0.03 0.31 0.11 -0.55 8.60 8.51 1s6jA9 GLU 60 HA 0.03 0.09 0.44 -0.75 4.29 4.09 1s6jA9 GLU 60 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 1s6jA9 GLU 60 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 1s6jA9 GLU 60 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.19 1s6jA9 GLU 60 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1s6jA9 ILE 61 H 0.08 0.24 -0.47 -0.55 8.25 7.55 1s6jA9 ILE 61 HA 0.09 0.08 0.33 -0.75 4.18 3.92 1s6jA9 ILE 61 HB 0.48 0.14 -0.05 -0.04 1.89 2.42 1s6jA9 ILE 61 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.39 1s6jA9 ILE 61 HG13 0.08 0.04 -0.04 -0.04 1.21 1.24 1s6jA9 ILE 61 HG23 0.06 -0.01 0.06 -0.04 0.93 1.00 1s6jA9 ILE 61 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.80 1s6jA9 LYS 62 H 0.09 0.40 -0.50 -0.55 8.42 7.85 1s6jA9 LYS 62 HA -0.09 0.04 0.54 -0.75 4.32 4.06 1s6jA9 LYS 62 HB2 -0.01 0.01 0.21 -0.04 1.87 2.04 1s6jA9 LYS 62 HB3 -0.08 0.00 0.09 -0.04 1.79 1.76 1s6jA9 LYS 62 HG2 0.05 0.06 0.19 -0.04 1.46 1.72 1s6jA9 LYS 62 HG3 -0.02 0.00 0.14 -0.04 1.46 1.55 1s6jA9 LYS 62 HD2 -0.22 -0.00 0.05 -0.04 1.69 1.47 1s6jA9 LYS 62 HD3 -0.25 -0.11 -0.04 -0.04 1.68 1.24 1s6jA9 LYS 62 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.92 1s6jA9 LYS 62 HE3 0.18 0.36 0.15 -0.04 2.99 3.64 1s6jA9 ASP 63 H 0.02 0.29 0.04 -0.55 8.40 8.20 1s6jA9 ASP 63 HA 0.00 0.04 0.34 -0.75 4.63 4.26 1s6jA9 ASP 63 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1s6jA9 ASP 63 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 1s6jA9 LEU 64 H 0.04 0.03 -1.07 -0.55 8.37 6.83 1s6jA9 LEU 64 HA 0.03 0.13 0.49 -0.75 4.35 4.25 1s6jA9 LEU 64 HB2 0.04 0.18 0.01 -0.04 1.64 1.83 1s6jA9 LEU 64 HB3 0.07 -0.02 0.10 -0.04 1.64 1.74 1s6jA9 LEU 64 HG 0.01 -0.02 -0.21 -0.04 1.64 1.38 1s6jA9 LEU 64 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1s6jA9 LEU 64 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.70 1s6jA9 MET 65 H 0.07 0.53 0.02 -0.55 8.47 8.54 1s6jA9 MET 65 HA 0.03 0.10 0.66 -0.75 4.52 4.56 1s6jA9 MET 65 HB2 0.22 0.11 0.18 -0.04 2.15 2.62 1s6jA9 MET 65 HB3 0.07 -0.01 0.19 -0.04 2.03 2.24 1s6jA9 MET 65 HG2 0.07 0.01 -0.09 -0.04 2.63 2.57 1s6jA9 MET 65 HG3 0.21 -0.17 0.04 -0.04 2.56 2.60 1s6jA9 MET 65 HE3 0.04 0.01 -0.19 -0.04 2.10 1.92 1s6jA9 ASP 66 H -0.01 0.46 0.23 -0.55 8.40 8.54 1s6jA9 ASP 66 HA -0.02 -0.02 0.37 -0.75 4.63 4.21 1s6jA9 ASP 66 HB2 -0.07 -0.07 0.12 -0.04 2.71 2.66 1s6jA9 ASP 66 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.65 1s6jA9 ALA 67 H 0.01 0.16 -0.55 -0.55 8.40 7.48 1s6jA9 ALA 67 HA 0.02 0.09 0.43 -0.75 4.34 4.13 1s6jA9 ALA 67 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 1s6jA9 ALA 68 H 0.03 0.08 -0.71 -0.55 8.40 7.27 1s6jA9 ALA 68 HA 0.12 0.07 0.41 -0.75 4.34 4.19 1s6jA9 ALA 68 HB3 -0.00 0.08 0.19 -0.04 1.41 1.64 1s6jA9 ASP 69 H 0.04 0.39 -0.09 -0.55 8.40 8.19 1s6jA9 ASP 69 HA 0.08 0.17 0.92 -0.75 4.63 5.05 1s6jA9 ASP 69 HB2 0.05 -0.10 0.06 -0.04 2.71 2.68 1s6jA9 ASP 69 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.62 1s6jA9 ILE 70 H 0.04 0.20 0.12 -0.55 8.25 8.07 1s6jA9 ILE 70 HA 0.02 0.26 0.57 -0.75 4.18 4.27 1s6jA9 ILE 70 HB 0.02 0.11 0.05 -0.04 1.89 2.03 1s6jA9 ILE 70 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 1s6jA9 ILE 70 HG13 0.01 0.04 0.08 -0.04 1.21 1.30 1s6jA9 ILE 70 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.86 1s6jA9 ILE 70 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1s6jA9 ASP 71 H 0.03 -0.01 -0.15 -0.55 8.40 7.73 1s6jA9 ASP 71 HA 0.02 0.15 0.36 -0.75 4.63 4.40 1s6jA9 ASP 71 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 1s6jA9 ASP 71 HB3 0.03 -0.07 0.04 -0.04 2.70 2.66 1s6jA9 LYS 72 H 0.02 0.18 -0.73 -0.55 8.42 7.33 1s6jA9 LYS 72 HA 0.00 0.06 0.25 -0.75 4.32 3.88 1s6jA9 LYS 72 HB2 0.00 0.20 -0.00 -0.04 1.87 2.03 1s6jA9 LYS 72 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.85 1s6jA9 LYS 72 HG2 0.01 0.41 -0.28 -0.04 1.46 1.56 1s6jA9 LYS 72 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 1s6jA9 LYS 72 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.60 1s6jA9 LYS 72 HD3 0.00 0.05 0.05 -0.04 1.68 1.75 1s6jA9 LYS 72 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1s6jA9 LYS 72 HE3 0.01 0.05 0.08 -0.04 2.99 3.08 1s6jA9 SER 73 H 0.02 -0.06 -0.80 -0.55 8.46 7.08 1s6jA9 SER 73 HA 0.01 0.21 0.45 -0.75 4.49 4.40 1s6jA9 SER 73 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1s6jA9 SER 73 HB3 0.02 0.09 0.01 -0.04 3.93 4.01 1s6jA9 GLY 74 H 0.01 0.04 -0.68 -0.55 8.43 7.26 1s6jA9 GLY 74 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 1s6jA9 GLY 74 HA3 0.02 0.16 0.44 -0.51 4.01 4.12 1s6jA9 THR 75 H 0.03 0.05 -0.70 -0.55 8.28 7.11 1s6jA9 THR 75 HA 0.04 0.16 0.82 -0.75 4.39 4.66 1s6jA9 THR 75 HB 0.06 0.00 -0.15 -0.04 4.32 4.19 1s6jA9 THR 75 HG23 0.04 0.04 -0.35 -0.04 1.22 0.91 1s6jA9 ILE 76 H 0.03 0.65 0.26 -0.55 8.25 8.64 1s6jA9 ILE 76 HA 0.06 0.04 0.80 -0.75 4.18 4.33 1s6jA9 ILE 76 HB -0.00 0.01 -0.01 -0.04 1.89 1.85 1s6jA9 ILE 76 HG12 0.07 0.11 -0.12 -0.04 1.49 1.52 1s6jA9 ILE 76 HG13 0.09 -0.08 -0.01 -0.04 1.21 1.17 1s6jA9 ILE 76 HG23 -0.11 0.03 0.02 -0.04 0.93 0.84 1s6jA9 ILE 76 HD13 -0.12 0.07 -0.12 -0.04 0.88 0.67 1s6jA9 ASP 77 H 0.12 0.10 0.23 -0.55 8.40 8.31 1s6jA9 ASP 77 HA 0.28 0.31 0.97 -0.75 4.63 5.44 1s6jA9 ASP 77 HB2 0.12 -0.08 0.13 -0.04 2.71 2.83 1s6jA9 ASP 77 HB3 0.14 -0.07 0.20 -0.04 2.70 2.93 1s6jA9 TYR 78 H 0.37 0.26 0.27 -0.55 8.29 8.64 1s6jA9 TYR 78 HA 0.40 0.14 0.55 -0.75 4.56 4.90 1s6jA9 TYR 78 HB2 0.20 0.06 0.19 -0.04 3.06 3.47 1s6jA9 TYR 78 HB3 0.05 0.05 0.33 -0.04 2.98 3.37 1s6jA9 TYR 78 HD2 0.25 0.10 -0.05 -0.04 7.15 7.42 1s6jA9 TYR 78 HE2 0.13 0.07 -0.01 -0.04 6.85 7.01 1s6jA9 GLY 79 H 0.16 0.00 0.01 -0.55 8.43 8.05 1s6jA9 GLY 79 HA2 -0.07 0.20 0.56 -0.51 4.01 4.18 1s6jA9 GLY 79 HA3 0.03 0.02 0.30 -0.51 4.01 3.85 1s6jA9 GLU 80 H 0.10 -0.03 -0.35 -0.55 8.60 7.77 1s6jA9 GLU 80 HA 0.03 0.21 0.70 -0.75 4.29 4.48 1s6jA9 GLU 80 HB2 0.06 0.00 0.09 -0.04 2.09 2.20 1s6jA9 GLU 80 HB3 0.10 -0.07 0.17 -0.04 1.99 2.15 1s6jA9 GLU 80 HG2 0.07 0.14 -0.02 -0.04 2.34 2.48 1s6jA9 GLU 80 HG3 0.04 0.10 0.10 -0.04 2.34 2.54 1s6jA9 PHE 81 H 0.21 0.31 0.01 -0.55 8.34 8.32 1s6jA9 PHE 81 HA -0.00 0.22 0.45 -0.75 4.62 4.53 1s6jA9 PHE 81 HB2 0.04 -0.03 0.12 -0.04 3.15 3.24 1s6jA9 PHE 81 HB3 0.04 -0.04 0.15 -0.04 3.06 3.16 1s6jA9 PHE 81 HD2 0.05 0.02 0.03 -0.04 7.28 7.33 1s6jA9 PHE 81 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 1s6jA9 PHE 81 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 1s6jA9 ILE 82 H -0.09 0.25 -0.31 -0.55 8.25 7.55 1s6jA9 ILE 82 HA -0.36 0.07 0.33 -0.75 4.18 3.46 1s6jA9 ILE 82 HB -0.46 -0.00 0.11 -0.04 1.89 1.50 1s6jA9 ILE 82 HG12 -0.15 0.02 -0.15 -0.04 1.49 1.17 1s6jA9 ILE 82 HG13 -0.19 -0.02 0.03 -0.04 1.21 0.99 1s6jA9 ILE 82 HG23 -0.19 0.00 -0.01 -0.04 0.93 0.69 1s6jA9 ILE 82 HD13 -0.16 -0.02 -0.01 -0.04 0.88 0.65 1s6jA9 ALA 83 H -0.09 0.12 -0.57 -0.55 8.40 7.32 1s6jA9 ALA 83 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 1s6jA9 ALA 83 HB3 -0.03 0.05 0.15 -0.04 1.41 1.55 1s6jA9 ALA 84 H -0.11 0.36 -0.46 -0.55 8.40 7.64 1s6jA9 ALA 84 HA -0.06 0.04 0.95 -0.75 4.34 4.51 1s6jA9 ALA 84 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1s6jA9 THR 85 H -0.08 -0.09 0.11 -0.55 8.28 7.67 1s6jA9 THR 85 HA -0.15 0.19 0.75 -0.75 4.39 4.43 1s6jA9 THR 85 HB -0.36 0.14 -0.16 -0.04 4.32 3.90 1s6jA9 THR 85 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.98 1s6jA9 VAL 86 H -0.04 -0.06 0.14 -0.55 8.24 7.73 1s6jA9 VAL 86 HA -0.00 -0.01 0.41 -0.75 4.13 3.77 1s6jA9 VAL 86 HB 0.00 0.21 0.11 -0.04 2.12 2.40 1s6jA9 VAL 86 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1s6jA9 VAL 86 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1s6jA9 HIS 87 H 0.06 0.16 0.01 -0.55 8.41 8.09 1s6jA9 HIS 87 HA -0.02 0.31 0.72 -0.75 4.63 4.88 1s6jA9 HIS 87 HB2 -0.04 0.07 -0.21 -0.04 3.26 3.05 1s6jA9 HIS 87 HB3 -0.03 -0.02 0.01 -0.04 3.20 3.11 1s6jA9 HIS 87 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1s6jA9 HIS 87 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71