============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 7 0.840 -0.680 -3.104 -4.460 -99.200 -91.000 TYR 25 0.840 -20.019 -16.709 -10.528 -99.200 -91.000 TYR 42 0.840 1.630 -3.345 0.454 -99.200 -91.000 HIS 52 0.900 12.877 -8.670 11.250 -99.200 -91.000 PHE 53 1.000 14.391 -5.148 3.557 -99.200 -91.000 PHE 60 1.000 25.166 -4.357 4.713 -99.200 -91.000 PHE 70 1.000 15.007 1.227 4.251 -99.200 -91.000 PHE 77 1.000 4.439 -1.266 9.801 -99.200 -91.000 HIS 80 0.900 -0.666 -1.301 3.617 -99.200 -91.000 HIS 82 0.900 -2.480 4.298 14.101 -99.200 -91.000 PHE 83 1.000 -7.288 1.710 5.237 -99.200 -91.000 TYR 100 0.840 -18.791 9.119 5.980 -99.200 -91.000 PHE 103 1.000 -11.322 4.437 2.736 -99.200 -91.000 TYR 106 0.840 -5.534 6.626 7.190 -99.200 -91.000 PHE 110 1.000 -5.704 6.925 2.297 -99.200 -91.000 TYR 113 0.840 -0.791 6.929 -0.254 -99.200 -91.000 TYR 116 0.840 6.982 6.419 -0.102 -99.200 -91.000 HIS 126 0.900 19.328 8.487 -5.552 -99.200 -91.000 PHE 153 1.000 6.737 -8.160 -6.847 -99.200 -91.000 TYR 169 0.840 -6.881 3.061 0.323 -99.200 -91.000 HIS 170 0.900 -11.291 6.771 -1.554 -99.200 -91.000 HIS 179 0.900 -23.807 -5.152 -4.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f5xA19 MET 1 HA -0.04 0.06 0.19 -0.75 4.52 3.98 1f5xA19 MET 1 HB2 -0.01 0.05 0.04 -0.04 2.15 2.20 1f5xA19 MET 1 HB3 -0.02 -0.20 0.10 -0.04 2.03 1.86 1f5xA19 MET 1 HG2 -0.02 0.05 -0.05 -0.04 2.63 2.56 1f5xA19 MET 1 HG3 -0.01 0.02 -0.02 -0.04 2.56 2.51 1f5xA19 MET 1 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.96 1f5xA19 LYS 2 H -0.07 0.07 0.11 -0.55 8.42 7.97 1f5xA19 LYS 2 HA -0.05 0.28 0.81 -0.75 4.32 4.60 1f5xA19 LYS 2 HB2 -0.04 0.08 0.07 -0.04 1.87 1.94 1f5xA19 LYS 2 HB3 -0.06 -0.20 0.08 -0.04 1.79 1.56 1f5xA19 LYS 2 HG2 -0.04 -0.16 0.03 -0.04 1.46 1.25 1f5xA19 LYS 2 HG3 -0.03 0.12 0.15 -0.04 1.46 1.65 1f5xA19 LYS 2 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 1f5xA19 LYS 2 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 1f5xA19 LYS 2 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1f5xA19 LYS 2 HE3 -0.02 0.04 0.01 -0.04 2.99 2.99 1f5xA19 GLY 3 H -0.18 0.11 0.01 -0.55 8.43 7.82 1f5xA19 GLY 3 HA2 -0.38 0.11 0.32 -0.51 4.01 3.55 1f5xA19 GLY 3 HA3 -0.20 0.28 0.58 -0.51 4.01 4.16 1f5xA19 ASP 4 H -0.08 0.43 -0.62 -0.55 8.40 7.58 1f5xA19 ASP 4 HA 0.10 0.09 0.37 -0.75 4.63 4.43 1f5xA19 ASP 4 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 1f5xA19 ASP 4 HB3 -0.02 0.04 -0.07 -0.04 2.70 2.61 1f5xA19 GLU 5 H -0.09 0.09 -0.15 -0.55 8.60 7.91 1f5xA19 GLU 5 HA -0.03 0.09 0.35 -0.75 4.29 3.94 1f5xA19 GLU 5 HB2 -0.06 -0.00 -0.03 -0.04 2.09 1.96 1f5xA19 GLU 5 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1f5xA19 GLU 5 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1f5xA19 GLU 5 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 1f5xA19 ILE 6 H -0.36 -0.02 -0.67 -0.55 8.25 6.65 1f5xA19 ILE 6 HA -1.31 0.07 0.32 -0.75 4.18 2.50 1f5xA19 ILE 6 HB -0.84 0.21 0.17 -0.04 1.89 1.39 1f5xA19 ILE 6 HG12 -1.20 0.03 -0.01 -0.04 1.49 0.27 1f5xA19 ILE 6 HG13 -0.50 -0.31 0.03 -0.04 1.21 0.39 1f5xA19 ILE 6 HG23 -1.11 0.02 -0.12 -0.04 0.93 -0.31 1f5xA19 ILE 6 HD13 -0.42 0.04 0.05 -0.04 0.88 0.51 1f5xA19 TYR 7 H -0.52 0.45 -0.04 -0.55 8.29 7.64 1f5xA19 TYR 7 HA -0.28 0.03 0.31 -0.75 4.56 3.87 1f5xA19 TYR 7 HB2 -0.17 0.08 0.14 -0.04 3.06 3.08 1f5xA19 TYR 7 HB3 -0.16 -0.01 -0.03 -0.04 2.98 2.74 1f5xA19 TYR 7 HD2 -0.35 0.01 0.00 -0.04 7.15 6.77 1f5xA19 TYR 7 HE2 -0.44 -0.05 -0.07 -0.04 6.85 6.25 1f5xA19 GLU 8 H 0.02 0.33 -0.21 -0.55 8.60 8.20 1f5xA19 GLU 8 HA 0.02 -0.05 0.30 -0.75 4.29 3.81 1f5xA19 GLU 8 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 1f5xA19 GLU 8 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1f5xA19 GLU 8 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1f5xA19 GLU 8 HG3 0.01 -0.08 -0.08 -0.04 2.34 2.15 1f5xA19 ASP 9 H 0.05 0.45 0.02 -0.55 8.40 8.37 1f5xA19 ASP 9 HA 0.08 0.00 0.43 -0.75 4.63 4.39 1f5xA19 ASP 9 HB2 0.26 0.18 0.17 -0.04 2.71 3.27 1f5xA19 ASP 9 HB3 0.32 -0.00 -0.06 -0.04 2.70 2.91 1f5xA19 LEU 10 H 0.09 0.71 -0.24 -0.55 8.37 8.39 1f5xA19 LEU 10 HA 0.19 -0.09 0.32 -0.75 4.35 4.02 1f5xA19 LEU 10 HB2 -0.03 -0.10 -0.00 -0.04 1.64 1.47 1f5xA19 LEU 10 HB3 -0.05 0.12 0.13 -0.04 1.64 1.81 1f5xA19 LEU 10 HG 0.06 0.00 -0.17 -0.04 1.64 1.49 1f5xA19 LEU 10 HD13 0.12 -0.02 0.00 -0.04 0.93 0.99 1f5xA19 LEU 10 HD23 -0.13 -0.05 -0.06 -0.04 0.89 0.61 1f5xA19 MET 11 H 0.05 0.48 -0.55 -0.55 8.47 7.91 1f5xA19 MET 11 HA 0.05 0.16 0.92 -0.75 4.52 4.90 1f5xA19 MET 11 HB2 0.04 0.17 0.06 -0.04 2.15 2.39 1f5xA19 MET 11 HB3 0.03 -0.25 0.02 -0.04 2.03 1.80 1f5xA19 MET 11 HG2 0.04 -0.08 0.15 -0.04 2.63 2.71 1f5xA19 MET 11 HG3 0.06 0.04 0.02 -0.04 2.56 2.64 1f5xA19 MET 11 HE3 0.03 -0.04 0.04 -0.04 2.10 2.08 1f5xA19 ARG 12 H 0.03 0.11 0.10 -0.55 8.46 8.15 1f5xA19 ARG 12 HA 0.02 0.18 0.49 -0.75 4.34 4.29 1f5xA19 ARG 12 HB2 0.02 0.00 0.15 -0.04 1.90 2.04 1f5xA19 ARG 12 HB3 0.02 -0.04 0.19 -0.04 1.80 1.93 1f5xA19 ARG 12 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1f5xA19 ARG 12 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 1f5xA19 ARG 12 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1f5xA19 ARG 12 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 1f5xA19 LEU 13 H 0.03 0.89 -0.10 -0.55 8.37 8.65 1f5xA19 LEU 13 HA 0.02 0.01 0.19 -0.75 4.35 3.82 1f5xA19 LEU 13 HB2 0.02 -0.02 -0.17 -0.04 1.64 1.43 1f5xA19 LEU 13 HB3 0.01 0.11 0.01 -0.04 1.64 1.74 1f5xA19 LEU 13 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1f5xA19 LEU 13 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1f5xA19 LEU 13 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 1f5xA19 GLU 14 H 0.02 0.11 -0.42 -0.55 8.60 7.76 1f5xA19 GLU 14 HA 0.01 -0.03 0.20 -0.75 4.29 3.72 1f5xA19 GLU 14 HB2 -0.00 -0.06 -0.12 -0.04 2.09 1.86 1f5xA19 GLU 14 HB3 -0.00 0.13 -0.08 -0.04 1.99 1.99 1f5xA19 GLU 14 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.17 1f5xA19 GLU 14 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1f5xA19 SER 15 H 0.01 0.02 -0.11 -0.55 8.46 7.84 1f5xA19 SER 15 HA 0.01 0.17 0.88 -0.75 4.49 4.80 1f5xA19 SER 15 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 1f5xA19 SER 15 HB3 0.01 -0.05 -0.15 -0.04 3.93 3.70 1f5xA19 VAL 16 H 0.01 0.16 0.05 -0.55 8.24 7.91 1f5xA19 VAL 16 HA 0.01 0.21 0.74 -0.75 4.13 4.34 1f5xA19 VAL 16 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 1f5xA19 VAL 16 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 1f5xA19 VAL 16 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 1f5xA19 PRO 17 HA 0.01 0.04 0.36 -0.51 4.44 4.34 1f5xA19 PRO 17 HB2 0.01 -0.01 0.15 -0.04 2.28 2.39 1f5xA19 PRO 17 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1f5xA19 PRO 17 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1f5xA19 PRO 17 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 1f5xA19 PRO 17 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 1f5xA19 PRO 17 HD3 0.01 0.43 0.26 -0.04 3.65 4.32 1f5xA19 THR 18 H 0.01 0.26 0.31 -0.55 8.28 8.30 1f5xA19 THR 18 HA 0.01 0.15 0.80 -0.75 4.39 4.60 1f5xA19 THR 18 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 1f5xA19 THR 18 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 1f5xA19 PRO 19 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1f5xA19 PRO 19 HB2 0.01 -0.22 0.06 -0.04 2.28 2.09 1f5xA19 PRO 19 HB3 0.00 0.10 0.17 -0.04 2.02 2.25 1f5xA19 PRO 19 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1f5xA19 PRO 19 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 1f5xA19 PRO 19 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1f5xA19 PRO 19 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 1f5xA19 PRO 20 HA 0.01 0.18 0.48 -0.51 4.44 4.60 1f5xA19 PRO 20 HB2 0.00 0.04 0.16 -0.04 2.28 2.44 1f5xA19 PRO 20 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1f5xA19 PRO 20 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 1f5xA19 PRO 20 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1f5xA19 PRO 20 HD2 0.00 0.06 0.18 -0.04 3.68 3.89 1f5xA19 PRO 20 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 1f5xA19 LYS 21 H 0.00 -0.10 -0.60 -0.55 8.42 7.17 1f5xA19 LYS 21 HA -0.00 0.23 0.91 -0.75 4.32 4.71 1f5xA19 LYS 21 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 1f5xA19 LYS 21 HB3 -0.00 0.01 0.03 -0.04 1.79 1.79 1f5xA19 LYS 21 HG2 -0.00 0.05 -0.07 -0.04 1.46 1.41 1f5xA19 LYS 21 HG3 0.00 -0.10 -0.23 -0.04 1.46 1.10 1f5xA19 LYS 21 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1f5xA19 LYS 21 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1f5xA19 LYS 21 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1f5xA19 LYS 21 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1f5xA19 MET 22 H 0.01 -0.07 -0.13 -0.55 8.47 7.73 1f5xA19 MET 22 HA 0.01 0.03 0.33 -0.75 4.52 4.13 1f5xA19 MET 22 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 1f5xA19 MET 22 HB3 0.02 0.06 -0.10 -0.04 2.03 1.97 1f5xA19 MET 22 HG2 0.02 0.03 0.01 -0.04 2.63 2.65 1f5xA19 MET 22 HG3 0.02 -0.04 0.10 -0.04 2.56 2.60 1f5xA19 MET 22 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1f5xA19 THR 23 H 0.03 0.14 0.17 -0.55 8.28 8.07 1f5xA19 THR 23 HA 0.03 0.26 0.76 -0.75 4.39 4.68 1f5xA19 THR 23 HB 0.02 -0.06 0.06 -0.04 4.32 4.30 1f5xA19 THR 23 HG23 0.01 -0.04 0.06 -0.04 1.22 1.21 1f5xA19 GLU 24 H 0.07 0.28 0.14 -0.55 8.60 8.55 1f5xA19 GLU 24 HA 0.05 0.11 0.37 -0.75 4.29 4.07 1f5xA19 GLU 24 HB2 0.12 -0.01 0.13 -0.04 2.09 2.28 1f5xA19 GLU 24 HB3 0.06 0.05 0.04 -0.04 1.99 2.09 1f5xA19 GLU 24 HG2 0.03 0.01 0.08 -0.04 2.34 2.43 1f5xA19 GLU 24 HG3 0.04 0.03 0.08 -0.04 2.34 2.45 1f5xA19 TYR 25 H 0.29 0.05 -0.57 -0.55 8.29 7.52 1f5xA19 TYR 25 HA 0.00 0.10 0.35 -0.75 4.56 4.26 1f5xA19 TYR 25 HB2 0.00 -0.02 0.02 -0.04 3.06 3.02 1f5xA19 TYR 25 HB3 0.00 0.03 -0.04 -0.04 2.98 2.94 1f5xA19 TYR 25 HD2 0.01 -0.05 -0.00 -0.04 7.15 7.06 1f5xA19 TYR 25 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 1f5xA19 ASP 26 H 0.10 0.75 -0.29 -0.55 8.40 8.41 1f5xA19 ASP 26 HA 0.04 0.01 0.43 -0.75 4.63 4.36 1f5xA19 ASP 26 HB2 0.03 0.16 0.06 -0.04 2.71 2.92 1f5xA19 ASP 26 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 1f5xA19 LYS 27 H 0.02 0.65 -0.47 -0.55 8.42 8.07 1f5xA19 LYS 27 HA -0.01 -0.01 0.22 -0.75 4.32 3.77 1f5xA19 LYS 27 HB2 -0.03 0.27 0.15 -0.04 1.87 2.23 1f5xA19 LYS 27 HB3 -0.04 -0.02 -0.09 -0.04 1.79 1.60 1f5xA19 LYS 27 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 1f5xA19 LYS 27 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 1f5xA19 LYS 27 HD2 0.00 -0.06 0.10 -0.04 1.69 1.70 1f5xA19 LYS 27 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1f5xA19 LYS 27 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1f5xA19 LYS 27 HE3 -0.01 0.12 0.07 -0.04 2.99 3.13 1f5xA19 ARG 28 H -0.03 0.32 -0.56 -0.55 8.46 7.65 1f5xA19 ARG 28 HA -0.05 0.09 0.49 -0.75 4.34 4.12 1f5xA19 ARG 28 HB2 -0.03 0.14 0.16 -0.04 1.90 2.12 1f5xA19 ARG 28 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.70 1f5xA19 ARG 28 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1f5xA19 ARG 28 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 1f5xA19 ARG 28 HD2 -0.08 -0.01 -0.00 -0.04 3.22 3.08 1f5xA19 ARG 28 HD3 -0.09 0.06 0.06 -0.04 3.22 3.21 1f5xA19 CYS 29 H -0.04 0.14 0.06 -0.55 8.50 8.11 1f5xA19 CYS 29 HA -0.18 0.11 0.52 -0.75 4.58 4.28 1f5xA19 CYS 29 HB2 -0.03 -0.00 0.03 -0.04 2.97 2.93 1f5xA19 CYS 29 HB3 -0.04 0.02 0.11 -0.04 2.97 3.02 1f5xA19 CYS 30 H -0.02 1.02 -0.03 -0.55 8.50 8.92 1f5xA19 CYS 30 HA -0.01 0.02 0.37 -0.75 4.58 4.20 1f5xA19 CYS 30 HB2 -0.00 0.15 -0.23 -0.04 2.97 2.85 1f5xA19 CYS 30 HB3 -0.01 -0.00 -0.19 -0.04 2.97 2.74 1f5xA19 CYS 31 H -0.05 0.28 -0.99 -0.55 8.50 7.20 1f5xA19 CYS 31 HA -0.02 0.06 0.28 -0.75 4.58 4.14 1f5xA19 CYS 31 HB2 -0.06 0.41 0.12 -0.04 2.97 3.40 1f5xA19 CYS 31 HB3 -0.02 -0.08 -0.05 -0.04 2.97 2.77 1f5xA19 LEU 32 H -0.02 0.29 -0.21 -0.55 8.37 7.88 1f5xA19 LEU 32 HA 0.03 0.03 0.36 -0.75 4.35 4.03 1f5xA19 LEU 32 HB2 0.01 0.09 0.11 -0.04 1.64 1.80 1f5xA19 LEU 32 HB3 0.00 -0.03 0.09 -0.04 1.64 1.67 1f5xA19 LEU 32 HG 0.02 -0.03 -0.12 -0.04 1.64 1.47 1f5xA19 LEU 32 HD13 0.06 -0.02 0.04 -0.04 0.93 0.96 1f5xA19 LEU 32 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1f5xA19 ARG 33 H -0.00 0.17 -0.14 -0.55 8.46 7.94 1f5xA19 ARG 33 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 1f5xA19 ARG 33 HB2 -0.00 0.13 0.08 -0.04 1.90 2.07 1f5xA19 ARG 33 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 1f5xA19 ARG 33 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 1f5xA19 ARG 33 HG3 0.00 -0.06 0.04 -0.04 1.67 1.62 1f5xA19 ARG 33 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1f5xA19 ARG 33 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1f5xA19 GLU 34 H -0.00 0.57 -0.59 -0.55 8.60 8.04 1f5xA19 GLU 34 HA 0.00 -0.03 0.42 -0.75 4.29 3.92 1f5xA19 GLU 34 HB2 -0.01 0.07 -0.13 -0.04 2.09 1.98 1f5xA19 GLU 34 HB3 -0.02 0.10 0.02 -0.04 1.99 2.05 1f5xA19 GLU 34 HG2 -0.02 -0.06 -0.09 -0.04 2.34 2.13 1f5xA19 GLU 34 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1f5xA19 ILE 35 H 0.01 0.61 -0.02 -0.55 8.25 8.30 1f5xA19 ILE 35 HA -0.01 0.01 0.37 -0.75 4.18 3.79 1f5xA19 ILE 35 HB 0.07 0.07 0.19 -0.04 1.89 2.18 1f5xA19 ILE 35 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.42 1f5xA19 ILE 35 HG13 0.02 0.33 0.07 -0.04 1.21 1.60 1f5xA19 ILE 35 HG23 0.17 -0.03 -0.07 -0.04 0.93 0.96 1f5xA19 ILE 35 HD13 0.10 -0.03 -0.04 -0.04 0.88 0.87 1f5xA19 GLN 36 H 0.02 0.35 -0.12 -0.55 8.47 8.18 1f5xA19 GLN 36 HA 0.04 0.05 0.50 -0.75 4.36 4.19 1f5xA19 GLN 36 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.10 1f5xA19 GLN 36 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1f5xA19 GLN 36 HG2 0.00 0.02 -0.23 -0.04 2.40 2.15 1f5xA19 GLN 36 HG3 -0.04 -0.04 0.06 -0.04 2.39 2.33 1f5xA19 GLN 36 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1f5xA19 GLN 36 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1f5xA19 GLN 37 H 0.02 0.53 -0.04 -0.55 8.47 8.43 1f5xA19 GLN 37 HA 0.03 -0.01 0.40 -0.75 4.36 4.02 1f5xA19 GLN 37 HB2 0.01 0.07 0.25 -0.04 2.15 2.44 1f5xA19 GLN 37 HB3 0.02 -0.00 0.02 -0.04 2.02 2.01 1f5xA19 GLN 37 HG2 0.01 0.12 0.15 -0.04 2.40 2.65 1f5xA19 GLN 37 HG3 0.01 -0.04 0.00 -0.04 2.39 2.33 1f5xA19 GLN 37 HE21 0.02 0.03 0.05 -0.04 6.97 7.03 1f5xA19 GLN 37 HE22 0.02 -0.02 0.05 -0.04 7.69 7.70 1f5xA19 THR 38 H 0.02 0.61 -0.11 -0.55 8.28 8.26 1f5xA19 THR 38 HA 0.05 0.00 0.41 -0.75 4.39 4.09 1f5xA19 THR 38 HB -0.02 0.14 0.07 -0.04 4.32 4.47 1f5xA19 THR 38 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 1f5xA19 GLU 39 H 0.06 0.33 -0.41 -0.55 8.60 8.03 1f5xA19 GLU 39 HA 0.26 -0.03 0.43 -0.75 4.29 4.20 1f5xA19 GLU 39 HB2 0.09 0.07 0.29 -0.04 2.09 2.50 1f5xA19 GLU 39 HB3 0.11 -0.08 0.05 -0.04 1.99 2.03 1f5xA19 GLU 39 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.34 1f5xA19 GLU 39 HG3 0.10 -0.01 0.04 -0.04 2.34 2.44 1f5xA19 GLU 40 H 0.09 0.85 -0.03 -0.55 8.60 8.97 1f5xA19 GLU 40 HA 0.12 -0.03 0.38 -0.75 4.29 4.00 1f5xA19 GLU 40 HB2 0.06 0.24 0.24 -0.04 2.09 2.59 1f5xA19 GLU 40 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 1f5xA19 GLU 40 HG2 0.05 -0.07 0.05 -0.04 2.34 2.33 1f5xA19 GLU 40 HG3 0.04 0.07 -0.03 -0.04 2.34 2.38 1f5xA19 LYS 41 H 0.10 0.43 -0.07 -0.55 8.42 8.32 1f5xA19 LYS 41 HA 0.09 0.02 0.40 -0.75 4.32 4.07 1f5xA19 LYS 41 HB2 0.10 0.11 0.18 -0.04 1.87 2.22 1f5xA19 LYS 41 HB3 0.10 0.05 0.02 -0.04 1.79 1.91 1f5xA19 LYS 41 HG2 0.06 0.01 0.08 -0.04 1.46 1.56 1f5xA19 LYS 41 HG3 0.06 -0.04 0.10 -0.04 1.46 1.53 1f5xA19 LYS 41 HD2 0.05 0.13 0.04 -0.04 1.69 1.88 1f5xA19 LYS 41 HD3 0.05 -0.05 0.07 -0.04 1.68 1.71 1f5xA19 LYS 41 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 1f5xA19 LYS 41 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1f5xA19 TYR 42 H 0.24 0.46 -0.12 -0.55 8.29 8.32 1f5xA19 TYR 42 HA 0.03 0.02 0.37 -0.75 4.56 4.22 1f5xA19 TYR 42 HB2 0.13 0.06 0.12 -0.04 3.06 3.33 1f5xA19 TYR 42 HB3 0.22 0.15 0.15 -0.04 2.98 3.46 1f5xA19 TYR 42 HD2 0.17 0.00 0.06 -0.04 7.15 7.33 1f5xA19 TYR 42 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 1f5xA19 THR 43 H 0.17 0.66 -0.36 -0.55 8.28 8.19 1f5xA19 THR 43 HA -0.21 -0.10 0.44 -0.75 4.39 3.76 1f5xA19 THR 43 HB 0.16 0.19 0.12 -0.04 4.32 4.75 1f5xA19 THR 43 HG23 0.29 -0.04 -0.07 -0.04 1.22 1.35 1f5xA19 ASP 44 H 0.08 0.61 -0.18 -0.55 8.40 8.36 1f5xA19 ASP 44 HA 0.04 -0.04 0.41 -0.75 4.63 4.29 1f5xA19 ASP 44 HB2 0.06 0.07 0.26 -0.04 2.71 3.07 1f5xA19 ASP 44 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 1f5xA19 THR 45 H 0.02 0.39 -0.32 -0.55 8.28 7.83 1f5xA19 THR 45 HA -0.00 0.12 0.75 -0.75 4.39 4.51 1f5xA19 THR 45 HB 0.15 0.12 0.13 -0.04 4.32 4.68 1f5xA19 THR 45 HG23 0.07 -0.04 -0.13 -0.04 1.22 1.09 1f5xA19 LEU 46 H -0.23 0.73 0.16 -0.55 8.37 8.48 1f5xA19 LEU 46 HA -0.26 -0.01 0.35 -0.75 4.35 3.67 1f5xA19 LEU 46 HB2 -0.97 0.13 0.07 -0.04 1.64 0.84 1f5xA19 LEU 46 HB3 -0.16 0.04 0.16 -0.04 1.64 1.64 1f5xA19 LEU 46 HG -0.25 -0.01 -0.03 -0.04 1.64 1.32 1f5xA19 LEU 46 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.66 1f5xA19 LEU 46 HD23 -0.78 -0.00 -0.06 -0.04 0.89 0.01 1f5xA19 GLY 47 H -0.39 0.64 -0.19 -0.55 8.43 7.94 1f5xA19 GLY 47 HA2 -1.76 0.03 0.60 -0.51 4.01 2.37 1f5xA19 GLY 47 HA3 -2.23 0.09 0.29 -0.51 4.01 1.65 1f5xA19 SER 48 H -0.24 0.25 -0.48 -0.55 8.46 7.44 1f5xA19 SER 48 HA -0.06 -0.05 0.38 -0.75 4.49 4.01 1f5xA19 SER 48 HB2 -0.02 0.09 0.31 -0.04 3.95 4.29 1f5xA19 SER 48 HB3 0.16 -0.04 0.01 -0.04 3.93 4.02 1f5xA19 ILE 49 H -0.13 0.28 -0.69 -0.55 8.25 7.16 1f5xA19 ILE 49 HA 0.18 0.12 0.38 -0.75 4.18 4.11 1f5xA19 ILE 49 HB -0.16 0.07 -0.04 -0.04 1.89 1.72 1f5xA19 ILE 49 HG12 -0.40 -0.09 -0.03 -0.04 1.49 0.93 1f5xA19 ILE 49 HG13 -0.16 0.26 0.00 -0.04 1.21 1.27 1f5xA19 ILE 49 HG23 -0.58 -0.03 -0.02 -0.04 0.93 0.26 1f5xA19 ILE 49 HD13 -0.23 -0.03 -0.01 -0.04 0.88 0.57 1f5xA19 GLN 50 H -0.11 0.29 -0.27 -0.55 8.47 7.84 1f5xA19 GLN 50 HA 0.16 -0.03 0.29 -0.75 4.36 4.03 1f5xA19 GLN 50 HB2 -0.15 0.05 0.22 -0.04 2.15 2.23 1f5xA19 GLN 50 HB3 0.04 -0.08 0.14 -0.04 2.02 2.09 1f5xA19 GLN 50 HG2 0.16 -0.06 0.04 -0.04 2.40 2.50 1f5xA19 GLN 50 HG3 0.28 0.04 0.11 -0.04 2.39 2.78 1f5xA19 GLN 50 HE21 0.13 0.00 -0.18 -0.04 6.97 6.87 1f5xA19 GLN 50 HE22 0.13 -0.01 -0.05 -0.04 7.69 7.72 1f5xA19 GLN 51 H 0.08 0.25 -0.07 -0.55 8.47 8.19 1f5xA19 GLN 51 HA 0.11 0.12 0.76 -0.75 4.36 4.59 1f5xA19 GLN 51 HB2 0.25 -0.01 0.10 -0.04 2.15 2.45 1f5xA19 GLN 51 HB3 0.12 0.01 0.05 -0.04 2.02 2.16 1f5xA19 GLN 51 HG2 0.12 0.02 0.01 -0.04 2.40 2.52 1f5xA19 GLN 51 HG3 0.12 -0.05 -0.05 -0.04 2.39 2.37 1f5xA19 GLN 51 HE21 0.13 -0.05 0.04 -0.04 6.97 7.05 1f5xA19 GLN 51 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 1f5xA19 HIS 52 H 0.30 0.11 0.03 -0.55 8.41 8.30 1f5xA19 HIS 52 HA 0.02 0.00 0.42 -0.75 4.63 4.32 1f5xA19 HIS 52 HB2 0.05 0.06 0.28 -0.04 3.26 3.61 1f5xA19 HIS 52 HB3 -0.03 0.02 0.21 -0.04 3.20 3.36 1f5xA19 HIS 52 HD2 0.02 -0.10 0.02 -0.04 6.97 6.87 1f5xA19 HIS 52 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1f5xA19 PHE 53 H 0.12 0.57 0.23 -0.55 8.34 8.71 1f5xA19 PHE 53 HA 0.12 -0.03 0.32 -0.75 4.62 4.28 1f5xA19 PHE 53 HB2 0.21 0.17 -0.45 -0.04 3.15 3.04 1f5xA19 PHE 53 HB3 0.51 -0.03 0.06 -0.04 3.06 3.55 1f5xA19 PHE 53 HD2 0.18 0.15 -0.07 -0.04 7.28 7.50 1f5xA19 PHE 53 HE2 0.07 -0.04 0.00 -0.04 7.38 7.37 1f5xA19 PHE 53 HZ 0.05 -0.08 0.04 -0.04 7.32 7.28 1f5xA19 MET 54 H 0.41 0.54 -0.00 -0.55 8.47 8.87 1f5xA19 MET 54 HA -0.74 -0.02 0.38 -0.75 4.52 3.38 1f5xA19 MET 54 HB2 0.08 0.13 0.23 -0.04 2.15 2.55 1f5xA19 MET 54 HB3 -0.00 0.08 0.23 -0.04 2.03 2.30 1f5xA19 MET 54 HG2 -0.17 -0.02 -0.05 -0.04 2.63 2.34 1f5xA19 MET 54 HG3 -0.74 -0.05 0.08 -0.04 2.56 1.80 1f5xA19 MET 54 HE3 0.10 0.03 0.07 -0.04 2.10 2.25 1f5xA19 LYS 55 H 0.03 0.31 0.01 -0.55 8.42 8.21 1f5xA19 LYS 55 HA -0.04 0.03 0.42 -0.75 4.32 3.97 1f5xA19 LYS 55 HB2 -0.00 0.20 0.22 -0.04 1.87 2.24 1f5xA19 LYS 55 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.70 1f5xA19 LYS 55 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1f5xA19 LYS 55 HG3 0.01 0.02 0.13 -0.04 1.46 1.58 1f5xA19 LYS 55 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1f5xA19 LYS 55 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1f5xA19 LYS 55 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1f5xA19 LYS 55 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1f5xA19 PRO 56 HA -0.04 0.05 0.38 -0.51 4.44 4.32 1f5xA19 PRO 56 HB2 0.04 0.03 -0.04 -0.04 2.28 2.26 1f5xA19 PRO 56 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 1f5xA19 PRO 56 HG2 -0.00 0.20 0.09 -0.04 2.03 2.28 1f5xA19 PRO 56 HG3 -0.09 0.00 0.02 -0.04 2.03 1.92 1f5xA19 PRO 56 HD2 0.03 -0.07 -0.24 -0.04 3.68 3.36 1f5xA19 PRO 56 HD3 -0.05 0.11 0.12 -0.04 3.65 3.80 1f5xA19 LEU 57 H 0.02 0.59 -0.43 -0.55 8.37 8.00 1f5xA19 LEU 57 HA 0.39 0.01 0.47 -0.75 4.35 4.47 1f5xA19 LEU 57 HB2 0.15 0.16 -0.01 -0.04 1.64 1.90 1f5xA19 LEU 57 HB3 -0.12 0.11 0.05 -0.04 1.64 1.64 1f5xA19 LEU 57 HG 0.23 -0.19 0.13 -0.04 1.64 1.77 1f5xA19 LEU 57 HD13 0.28 -0.00 -0.04 -0.04 0.93 1.13 1f5xA19 LEU 57 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.82 1f5xA19 GLN 58 H -0.07 0.53 -0.26 -0.55 8.47 8.11 1f5xA19 GLN 58 HA -0.08 0.07 0.37 -0.75 4.36 3.97 1f5xA19 GLN 58 HB2 -0.08 0.22 0.26 -0.04 2.15 2.51 1f5xA19 GLN 58 HB3 -0.10 -0.03 0.01 -0.04 2.02 1.85 1f5xA19 GLN 58 HG2 -0.07 -0.04 0.13 -0.04 2.40 2.39 1f5xA19 GLN 58 HG3 -0.07 -0.01 0.08 -0.04 2.39 2.35 1f5xA19 GLN 58 HE21 -0.04 -0.02 0.04 -0.04 6.97 6.91 1f5xA19 GLN 58 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.60 1f5xA19 ARG 59 H -0.32 0.27 -0.75 -0.55 8.46 7.10 1f5xA19 ARG 59 HA -0.32 0.12 0.57 -0.75 4.34 3.95 1f5xA19 ARG 59 HB2 -0.93 0.15 0.07 -0.04 1.90 1.14 1f5xA19 ARG 59 HB3 -0.68 -0.05 0.17 -0.04 1.80 1.20 1f5xA19 ARG 59 HG2 -0.22 0.00 -0.10 -0.04 1.67 1.31 1f5xA19 ARG 59 HG3 -0.24 0.04 -0.01 -0.04 1.67 1.42 1f5xA19 ARG 59 HD2 -0.17 -0.01 0.02 -0.04 3.22 3.02 1f5xA19 ARG 59 HD3 -0.21 -0.02 0.03 -0.04 3.22 2.99 1f5xA19 PHE 60 H -0.14 0.39 -0.63 -0.55 8.34 7.41 1f5xA19 PHE 60 HA 0.00 0.08 0.63 -0.75 4.62 4.57 1f5xA19 PHE 60 HB2 0.02 -0.02 0.08 -0.04 3.15 3.18 1f5xA19 PHE 60 HB3 0.02 -0.13 -0.02 -0.04 3.06 2.88 1f5xA19 PHE 60 HD2 0.00 -0.05 0.01 -0.04 7.28 7.20 1f5xA19 PHE 60 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.28 1f5xA19 PHE 60 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.20 1f5xA19 LEU 61 H 0.18 0.50 0.16 -0.55 8.37 8.66 1f5xA19 LEU 61 HA 0.09 -0.02 0.53 -0.75 4.35 4.20 1f5xA19 LEU 61 HB2 0.11 -0.01 0.08 -0.04 1.64 1.78 1f5xA19 LEU 61 HB3 0.02 0.05 0.04 -0.04 1.64 1.70 1f5xA19 LEU 61 HG 0.09 -0.02 -0.11 -0.04 1.64 1.56 1f5xA19 LEU 61 HD13 0.05 -0.03 -0.42 -0.04 0.93 0.49 1f5xA19 LEU 61 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.88 1f5xA19 LYS 62 H 0.05 0.11 0.21 -0.55 8.42 8.24 1f5xA19 LYS 62 HA 0.01 0.20 0.35 -0.75 4.32 4.12 1f5xA19 LYS 62 HB2 0.03 -0.11 0.16 -0.04 1.87 1.91 1f5xA19 LYS 62 HB3 0.02 -0.07 0.10 -0.04 1.79 1.80 1f5xA19 LYS 62 HG2 0.02 0.05 0.09 -0.04 1.46 1.58 1f5xA19 LYS 62 HG3 0.03 0.12 0.15 -0.04 1.46 1.72 1f5xA19 LYS 62 HD2 0.03 0.06 0.06 -0.04 1.69 1.79 1f5xA19 LYS 62 HD3 0.04 -0.04 0.08 -0.04 1.68 1.72 1f5xA19 LYS 62 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1f5xA19 LYS 62 HE3 0.02 -0.10 0.05 -0.04 2.99 2.92 1f5xA19 PRO 63 HA -0.01 0.14 0.40 -0.51 4.44 4.45 1f5xA19 PRO 63 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.26 1f5xA19 PRO 63 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1f5xA19 PRO 63 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 1f5xA19 PRO 63 HG3 -0.02 0.14 0.14 -0.04 2.03 2.24 1f5xA19 PRO 63 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 1f5xA19 PRO 63 HD3 -0.01 0.26 0.22 -0.04 3.65 4.08 1f5xA19 GLN 64 H 0.01 0.09 -0.31 -0.55 8.47 7.71 1f5xA19 GLN 64 HA 0.01 0.13 0.43 -0.75 4.36 4.18 1f5xA19 GLN 64 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1f5xA19 GLN 64 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1f5xA19 GLN 64 HG2 0.02 0.02 -0.01 -0.04 2.40 2.38 1f5xA19 GLN 64 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1f5xA19 GLN 64 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1f5xA19 GLN 64 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1f5xA19 ASP 65 H 0.03 0.11 -0.14 -0.55 8.40 7.85 1f5xA19 ASP 65 HA 0.03 0.10 0.56 -0.75 4.63 4.57 1f5xA19 ASP 65 HB2 0.06 0.05 -0.02 -0.04 2.71 2.77 1f5xA19 ASP 65 HB3 0.08 0.01 0.07 -0.04 2.70 2.82 1f5xA19 MET 66 H 0.02 0.49 -0.36 -0.55 8.47 8.07 1f5xA19 MET 66 HA 0.03 -0.05 0.21 -0.75 4.52 3.95 1f5xA19 MET 66 HB2 -0.03 0.17 -0.12 -0.04 2.15 2.13 1f5xA19 MET 66 HB3 -0.01 0.18 0.04 -0.04 2.03 2.21 1f5xA19 MET 66 HG2 -0.14 -0.11 0.05 -0.04 2.63 2.39 1f5xA19 MET 66 HG3 -0.11 0.04 -0.03 -0.04 2.56 2.42 1f5xA19 MET 66 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 1f5xA19 GLU 67 H 0.03 0.21 -0.83 -0.55 8.60 7.46 1f5xA19 GLU 67 HA 0.07 0.15 0.34 -0.75 4.29 4.10 1f5xA19 GLU 67 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1f5xA19 GLU 67 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.92 1f5xA19 GLU 67 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 1f5xA19 GLU 67 HG3 0.02 0.12 0.06 -0.04 2.34 2.50 1f5xA19 THR 68 H 0.01 0.16 -0.02 -0.55 8.28 7.88 1f5xA19 THR 68 HA -0.04 0.01 0.33 -0.75 4.39 3.93 1f5xA19 THR 68 HB -0.10 0.05 0.12 -0.04 4.32 4.34 1f5xA19 THR 68 HG23 -0.35 0.00 -0.07 -0.04 1.22 0.76 1f5xA19 ILE 69 H 0.07 0.44 -0.38 -0.55 8.25 7.83 1f5xA19 ILE 69 HA 0.05 -0.01 0.41 -0.75 4.18 3.88 1f5xA19 ILE 69 HB 0.36 0.08 0.03 -0.04 1.89 2.31 1f5xA19 ILE 69 HG12 0.10 0.29 -0.14 -0.04 1.49 1.70 1f5xA19 ILE 69 HG13 0.14 -0.05 -0.11 -0.04 1.21 1.15 1f5xA19 ILE 69 HG23 0.26 -0.02 -0.10 -0.04 0.93 1.02 1f5xA19 ILE 69 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.80 1f5xA19 PHE 70 H 0.36 0.54 -0.14 -0.55 8.34 8.55 1f5xA19 PHE 70 HA 0.04 0.04 0.78 -0.75 4.62 4.73 1f5xA19 PHE 70 HB2 0.04 0.24 0.21 -0.04 3.15 3.60 1f5xA19 PHE 70 HB3 0.05 -0.12 0.19 -0.04 3.06 3.14 1f5xA19 PHE 70 HD2 0.03 -0.07 -0.12 -0.04 7.28 7.09 1f5xA19 PHE 70 HE2 0.06 0.10 -0.00 -0.04 7.38 7.50 1f5xA19 PHE 70 HZ 0.07 -0.03 -0.11 -0.04 7.32 7.22 1f5xA19 VAL 71 H 0.08 0.29 -0.63 -0.55 8.24 7.43 1f5xA19 VAL 71 HA 0.09 0.19 0.30 -0.75 4.13 3.96 1f5xA19 VAL 71 HB 0.01 0.13 0.09 -0.04 2.12 2.31 1f5xA19 VAL 71 HG13 -0.01 0.01 0.07 -0.04 0.97 1.00 1f5xA19 VAL 71 HG23 0.16 -0.02 -0.04 -0.04 0.95 1.00 1f5xA19 ASN 72 H 0.35 0.15 0.05 -0.55 8.53 8.53 1f5xA19 ASN 72 HA 0.11 0.28 0.87 -0.75 4.76 5.27 1f5xA19 ASN 72 HB2 0.11 0.03 0.03 -0.04 2.88 3.01 1f5xA19 ASN 72 HB3 0.06 -0.06 0.14 -0.04 2.79 2.89 1f5xA19 ASN 72 HD21 0.25 -0.01 -0.03 -0.04 7.03 7.20 1f5xA19 ASN 72 HD22 0.15 0.07 -0.07 -0.04 7.74 7.84 1f5xA19 ILE 73 H 0.17 0.21 -0.40 -0.55 8.25 7.68 1f5xA19 ILE 73 HA 0.01 0.04 0.28 -0.75 4.18 3.75 1f5xA19 ILE 73 HB 0.11 0.10 -0.03 -0.04 1.89 2.03 1f5xA19 ILE 73 HG12 0.05 -0.08 -0.02 -0.04 1.49 1.40 1f5xA19 ILE 73 HG13 -0.43 0.08 0.03 -0.04 1.21 0.85 1f5xA19 ILE 73 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.66 1f5xA19 ILE 73 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 1f5xA19 GLU 74 H 0.14 0.24 -0.41 -0.55 8.60 8.02 1f5xA19 GLU 74 HA 0.17 0.07 0.43 -0.75 4.29 4.20 1f5xA19 GLU 74 HB2 0.12 0.01 0.05 -0.04 2.09 2.22 1f5xA19 GLU 74 HB3 0.14 0.08 0.09 -0.04 1.99 2.25 1f5xA19 GLU 74 HG2 0.10 -0.17 0.02 -0.04 2.34 2.25 1f5xA19 GLU 74 HG3 0.08 0.00 -0.11 -0.04 2.34 2.27 1f5xA19 GLU 75 H 0.08 0.27 -0.13 -0.55 8.60 8.28 1f5xA19 GLU 75 HA 0.05 0.12 0.69 -0.75 4.29 4.40 1f5xA19 GLU 75 HB2 0.05 0.02 0.16 -0.04 2.09 2.28 1f5xA19 GLU 75 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1f5xA19 GLU 75 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 1f5xA19 GLU 75 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1f5xA19 LEU 76 H 0.04 0.84 -0.00 -0.55 8.37 8.70 1f5xA19 LEU 76 HA 0.01 0.05 0.47 -0.75 4.35 4.13 1f5xA19 LEU 76 HB2 -0.22 -0.03 -0.13 -0.04 1.64 1.22 1f5xA19 LEU 76 HB3 -0.10 0.05 -0.07 -0.04 1.64 1.49 1f5xA19 LEU 76 HG -0.12 0.02 -0.13 -0.04 1.64 1.37 1f5xA19 LEU 76 HD13 0.08 -0.01 0.00 -0.04 0.93 0.96 1f5xA19 LEU 76 HD23 -0.95 -0.00 -0.10 -0.04 0.89 -0.20 1f5xA19 PHE 77 H 0.18 0.47 -0.27 -0.55 8.34 8.17 1f5xA19 PHE 77 HA -0.03 0.04 0.30 -0.75 4.62 4.18 1f5xA19 PHE 77 HB2 -0.00 0.14 0.08 -0.04 3.15 3.33 1f5xA19 PHE 77 HB3 0.03 0.13 0.09 -0.04 3.06 3.28 1f5xA19 PHE 77 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 1f5xA19 PHE 77 HE2 0.03 0.06 0.03 -0.04 7.38 7.46 1f5xA19 PHE 77 HZ 0.03 0.05 -0.00 -0.04 7.32 7.36 1f5xA19 SER 78 H 0.04 0.27 -0.52 -0.55 8.46 7.70 1f5xA19 SER 78 HA -0.22 -0.00 0.49 -0.75 4.49 4.00 1f5xA19 SER 78 HB2 -0.07 0.09 0.13 -0.04 3.95 4.05 1f5xA19 SER 78 HB3 -0.03 0.14 0.10 -0.04 3.93 4.10 1f5xA19 VAL 79 H 0.09 0.32 -0.18 -0.55 8.24 7.91 1f5xA19 VAL 79 HA 0.33 -0.00 0.30 -0.75 4.13 4.00 1f5xA19 VAL 79 HB 0.14 0.22 0.07 -0.04 2.12 2.51 1f5xA19 VAL 79 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 1f5xA19 VAL 79 HG23 0.12 0.03 0.08 -0.04 0.95 1.14 1f5xA19 HIS 80 H 0.18 0.21 -0.88 -0.55 8.41 7.37 1f5xA19 HIS 80 HA 0.11 0.10 0.67 -0.75 4.63 4.76 1f5xA19 HIS 80 HB2 0.03 0.06 0.06 -0.04 3.26 3.38 1f5xA19 HIS 80 HB3 0.07 0.03 0.02 -0.04 3.20 3.27 1f5xA19 HIS 80 HD2 -0.08 -0.00 -0.09 -0.04 6.97 6.75 1f5xA19 HIS 80 HE1 0.19 0.04 0.04 -0.04 7.75 7.98 1f5xA19 THR 81 H 0.02 0.48 0.16 -0.55 8.28 8.39 1f5xA19 THR 81 HA 0.08 0.07 0.50 -0.75 4.39 4.29 1f5xA19 THR 81 HB -0.26 -0.08 0.24 -0.04 4.32 4.18 1f5xA19 THR 81 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.01 1f5xA19 HIS 82 H 0.15 0.35 0.18 -0.55 8.41 8.55 1f5xA19 HIS 82 HA 0.02 0.01 0.31 -0.75 4.63 4.22 1f5xA19 HIS 82 HB2 0.07 0.12 0.04 -0.04 3.26 3.45 1f5xA19 HIS 82 HB3 0.14 0.00 -0.14 -0.04 3.20 3.16 1f5xA19 HIS 82 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.88 1f5xA19 HIS 82 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.66 1f5xA19 PHE 83 H 0.36 0.20 -0.94 -0.55 8.34 7.40 1f5xA19 PHE 83 HA 0.35 0.03 0.41 -0.75 4.62 4.65 1f5xA19 PHE 83 HB2 -0.06 0.21 0.14 -0.04 3.15 3.40 1f5xA19 PHE 83 HB3 0.01 0.15 0.14 -0.04 3.06 3.32 1f5xA19 PHE 83 HD2 -0.03 0.05 0.03 -0.04 7.28 7.29 1f5xA19 PHE 83 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1f5xA19 PHE 83 HZ 0.75 -0.02 -0.07 -0.04 7.32 7.94 1f5xA19 LEU 84 H 0.14 0.54 0.06 -0.55 8.37 8.56 1f5xA19 LEU 84 HA -0.37 -0.07 0.38 -0.75 4.35 3.54 1f5xA19 LEU 84 HB2 0.03 0.18 0.17 -0.04 1.64 1.98 1f5xA19 LEU 84 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 1f5xA19 LEU 84 HG 0.01 -0.09 0.09 -0.04 1.64 1.61 1f5xA19 LEU 84 HD13 0.19 0.01 0.01 -0.04 0.93 1.10 1f5xA19 LEU 84 HD23 0.06 0.02 0.04 -0.04 0.89 0.96 1f5xA19 LYS 85 H -0.05 0.41 -0.71 -0.55 8.42 7.52 1f5xA19 LYS 85 HA -0.09 0.01 0.37 -0.75 4.32 3.86 1f5xA19 LYS 85 HB2 -0.11 0.09 0.01 -0.04 1.87 1.81 1f5xA19 LYS 85 HB3 -0.15 0.06 -0.05 -0.04 1.79 1.60 1f5xA19 LYS 85 HG2 -0.09 -0.03 0.06 -0.04 1.46 1.36 1f5xA19 LYS 85 HG3 -0.11 -0.01 -0.03 -0.04 1.46 1.26 1f5xA19 LYS 85 HD2 -0.17 0.02 -0.04 -0.04 1.69 1.45 1f5xA19 LYS 85 HD3 -0.11 -0.02 -0.01 -0.04 1.68 1.50 1f5xA19 LYS 85 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.77 1f5xA19 LYS 85 HE3 -0.27 -0.01 -0.05 -0.04 2.99 2.62 1f5xA19 GLU 86 H -0.14 0.74 -0.20 -0.55 8.60 8.46 1f5xA19 GLU 86 HA -0.11 0.09 0.63 -0.75 4.29 4.14 1f5xA19 GLU 86 HB2 -0.12 0.14 0.25 -0.04 2.09 2.32 1f5xA19 GLU 86 HB3 -0.12 -0.10 0.02 -0.04 1.99 1.74 1f5xA19 GLU 86 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 1f5xA19 GLU 86 HG3 0.08 0.05 0.08 -0.04 2.34 2.51 1f5xA19 LEU 87 H -0.38 0.46 0.06 -0.55 8.37 7.96 1f5xA19 LEU 87 HA -0.21 -0.03 0.38 -0.75 4.35 3.73 1f5xA19 LEU 87 HB2 -0.29 0.11 0.12 -0.04 1.64 1.53 1f5xA19 LEU 87 HB3 -0.17 -0.04 0.01 -0.04 1.64 1.40 1f5xA19 LEU 87 HG -1.19 0.12 -0.06 -0.04 1.64 0.46 1f5xA19 LEU 87 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1f5xA19 LEU 87 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.44 1f5xA19 LYS 88 H -0.15 0.56 -0.23 -0.55 8.42 8.05 1f5xA19 LYS 88 HA -0.06 -0.02 0.33 -0.75 4.32 3.81 1f5xA19 LYS 88 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 1f5xA19 LYS 88 HB3 -0.08 0.15 0.01 -0.04 1.79 1.83 1f5xA19 LYS 88 HG2 -0.04 -0.00 -0.25 -0.04 1.46 1.13 1f5xA19 LYS 88 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1f5xA19 LYS 88 HD2 -0.05 0.05 -0.03 -0.04 1.69 1.62 1f5xA19 LYS 88 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1f5xA19 LYS 88 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1f5xA19 LYS 88 HE3 -0.05 0.06 -0.02 -0.04 2.99 2.94 1f5xA19 ASP 89 H -0.09 0.38 -0.55 -0.55 8.40 7.59 1f5xA19 ASP 89 HA -0.05 0.09 0.58 -0.75 4.63 4.51 1f5xA19 ASP 89 HB2 -0.07 0.12 0.13 -0.04 2.71 2.85 1f5xA19 ASP 89 HB3 -0.07 -0.01 -0.02 -0.04 2.70 2.56 1f5xA19 ALA 90 H -0.09 0.38 -0.09 -0.55 8.40 8.06 1f5xA19 ALA 90 HA -0.06 0.03 0.48 -0.75 4.34 4.05 1f5xA19 ALA 90 HB3 -0.10 -0.03 -0.01 -0.04 1.41 1.23 1f5xA19 LEU 91 H -0.05 0.89 0.07 -0.55 8.37 8.73 1f5xA19 LEU 91 HA -0.00 -0.08 0.46 -0.75 4.35 3.98 1f5xA19 LEU 91 HB2 -0.03 0.08 0.06 -0.04 1.64 1.71 1f5xA19 LEU 91 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 1f5xA19 LEU 91 HG 0.01 -0.00 -0.04 -0.04 1.64 1.57 1f5xA19 LEU 91 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1f5xA19 LEU 91 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 1f5xA19 ALA 92 H -0.03 0.35 -0.14 -0.55 8.40 8.03 1f5xA19 ALA 92 HA -0.01 0.03 0.36 -0.75 4.34 3.97 1f5xA19 ALA 92 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1f5xA19 GLY 93 H -0.02 -0.02 -1.00 -0.55 8.43 6.85 1f5xA19 GLY 93 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 1f5xA19 GLY 93 HA3 -0.01 0.01 0.40 -0.51 4.01 3.89 1f5xA19 PRO 94 HA 0.01 0.13 0.45 -0.51 4.44 4.51 1f5xA19 PRO 94 HB2 0.02 0.00 -0.02 -0.04 2.28 2.25 1f5xA19 PRO 94 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1f5xA19 PRO 94 HG2 0.03 -0.22 0.10 -0.04 2.03 1.90 1f5xA19 PRO 94 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1f5xA19 PRO 94 HD2 0.00 0.13 0.29 -0.04 3.68 4.06 1f5xA19 PRO 94 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 1f5xA19 GLY 95 H 0.02 -0.05 -0.13 -0.55 8.43 7.72 1f5xA19 GLY 95 HA2 0.02 0.23 0.23 -0.51 4.01 3.98 1f5xA19 GLY 95 HA3 0.03 0.09 0.61 -0.51 4.01 4.22 1f5xA19 ALA 96 H 0.01 0.43 0.26 -0.55 8.40 8.55 1f5xA19 ALA 96 HA 0.01 0.01 -0.10 -0.75 4.34 3.51 1f5xA19 ALA 96 HB3 0.03 0.02 -0.01 -0.04 1.41 1.42 1f5xA19 THR 97 H 0.05 0.03 -0.36 -0.55 8.28 7.45 1f5xA19 THR 97 HA 0.10 0.26 0.70 -0.75 4.39 4.70 1f5xA19 THR 97 HB 0.06 0.13 -0.05 -0.04 4.32 4.41 1f5xA19 THR 97 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1f5xA19 THR 98 H 0.06 0.12 -0.06 -0.55 8.28 7.85 1f5xA19 THR 98 HA 0.28 0.16 0.61 -0.75 4.39 4.68 1f5xA19 THR 98 HB 0.04 0.04 0.07 -0.04 4.32 4.44 1f5xA19 THR 98 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.16 1f5xA19 LEU 99 H 0.12 0.24 -0.89 -0.55 8.37 7.30 1f5xA19 LEU 99 HA -0.14 0.07 0.30 -0.75 4.35 3.82 1f5xA19 LEU 99 HB2 0.21 0.10 -0.00 -0.04 1.64 1.90 1f5xA19 LEU 99 HB3 0.25 0.01 -0.06 -0.04 1.64 1.80 1f5xA19 LEU 99 HG 0.06 -0.01 -0.11 -0.04 1.64 1.53 1f5xA19 LEU 99 HD13 0.16 0.03 0.03 -0.04 0.93 1.11 1f5xA19 LEU 99 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 1f5xA19 TYR 100 H 0.41 0.24 -0.29 -0.55 8.29 8.09 1f5xA19 TYR 100 HA 0.31 0.04 0.43 -0.75 4.56 4.58 1f5xA19 TYR 100 HB2 0.11 -0.01 0.09 -0.04 3.06 3.22 1f5xA19 TYR 100 HB3 0.12 0.15 0.11 -0.04 2.98 3.32 1f5xA19 TYR 100 HD2 0.04 0.07 -0.05 -0.04 7.15 7.17 1f5xA19 TYR 100 HE2 0.01 0.02 -0.00 -0.04 6.85 6.84 1f5xA19 GLN 101 H -1.36 0.18 -0.28 -0.55 8.47 6.46 1f5xA19 GLN 101 HA -0.39 0.04 0.33 -0.75 4.36 3.58 1f5xA19 GLN 101 HB2 -0.81 0.02 0.12 -0.04 2.15 1.44 1f5xA19 GLN 101 HB3 -0.33 0.06 -0.07 -0.04 2.02 1.63 1f5xA19 GLN 101 HG2 -0.40 -0.02 0.04 -0.04 2.40 1.97 1f5xA19 GLN 101 HG3 -0.29 0.01 0.03 -0.04 2.39 2.09 1f5xA19 GLN 101 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.87 1f5xA19 GLN 101 HE22 -0.07 0.02 -0.00 -0.04 7.69 7.59 1f5xA19 VAL 102 H -0.29 0.28 -0.59 -0.55 8.24 7.09 1f5xA19 VAL 102 HA -0.16 0.08 0.51 -0.75 4.13 3.80 1f5xA19 VAL 102 HB -0.55 0.18 0.09 -0.04 2.12 1.80 1f5xA19 VAL 102 HG13 -0.10 -0.02 0.00 -0.04 0.97 0.81 1f5xA19 VAL 102 HG23 -0.21 -0.04 -0.09 -0.04 0.95 0.57 1f5xA19 PHE 103 H -0.08 0.39 -0.11 -0.55 8.34 7.99 1f5xA19 PHE 103 HA -0.15 0.13 0.79 -0.75 4.62 4.63 1f5xA19 PHE 103 HB2 0.19 0.01 0.20 -0.04 3.15 3.51 1f5xA19 PHE 103 HB3 0.30 0.00 0.01 -0.04 3.06 3.34 1f5xA19 PHE 103 HD2 -0.03 -0.04 -0.12 -0.04 7.28 7.06 1f5xA19 PHE 103 HE2 0.20 -0.01 -0.08 -0.04 7.38 7.45 1f5xA19 PHE 103 HZ 0.44 0.00 -0.07 -0.04 7.32 7.66 1f5xA19 ILE 104 H 0.13 0.99 0.25 -0.55 8.25 9.07 1f5xA19 ILE 104 HA 0.06 0.06 0.40 -0.75 4.18 3.94 1f5xA19 ILE 104 HB 0.04 0.01 -0.02 -0.04 1.89 1.88 1f5xA19 ILE 104 HG12 0.23 0.11 0.00 -0.04 1.49 1.79 1f5xA19 ILE 104 HG13 0.24 -0.03 -0.13 -0.04 1.21 1.25 1f5xA19 ILE 104 HG23 0.04 -0.00 -0.02 -0.04 0.93 0.91 1f5xA19 ILE 104 HD13 0.10 0.01 -0.18 -0.04 0.88 0.78 1f5xA19 LYS 105 H -0.06 0.20 -0.55 -0.55 8.42 7.45 1f5xA19 LYS 105 HA -0.07 0.16 0.73 -0.75 4.32 4.38 1f5xA19 LYS 105 HB2 -0.13 0.33 0.10 -0.04 1.87 2.13 1f5xA19 LYS 105 HB3 -0.16 -0.03 -0.04 -0.04 1.79 1.53 1f5xA19 LYS 105 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 1f5xA19 LYS 105 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 1f5xA19 LYS 105 HD2 -0.10 -0.03 0.09 -0.04 1.69 1.60 1f5xA19 LYS 105 HD3 -0.06 0.00 0.03 -0.04 1.68 1.61 1f5xA19 LYS 105 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 1f5xA19 LYS 105 HE3 -0.08 0.01 0.00 -0.04 2.99 2.88 1f5xA19 TYR 106 H -0.09 0.18 -0.39 -0.55 8.29 7.44 1f5xA19 TYR 106 HA -0.23 0.06 0.48 -0.75 4.56 4.11 1f5xA19 TYR 106 HB2 -0.50 0.36 0.33 -0.04 3.06 3.21 1f5xA19 TYR 106 HB3 -1.73 -0.06 0.04 -0.04 2.98 1.18 1f5xA19 TYR 106 HD2 -0.09 0.03 0.17 -0.04 7.15 7.22 1f5xA19 TYR 106 HE2 0.21 -0.04 0.02 -0.04 6.85 6.99 1f5xA19 LYS 107 H -0.11 0.26 -0.62 -0.55 8.42 7.40 1f5xA19 LYS 107 HA 0.01 0.01 0.26 -0.75 4.32 3.85 1f5xA19 LYS 107 HB2 0.01 -0.01 0.00 -0.04 1.87 1.83 1f5xA19 LYS 107 HB3 -0.02 0.14 0.04 -0.04 1.79 1.91 1f5xA19 LYS 107 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.29 1f5xA19 LYS 107 HG3 -0.02 -0.00 -0.17 -0.04 1.46 1.23 1f5xA19 LYS 107 HD2 -0.01 0.16 0.07 -0.04 1.69 1.86 1f5xA19 LYS 107 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1f5xA19 LYS 107 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1f5xA19 LYS 107 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1f5xA19 GLU 108 H -0.05 0.26 -0.39 -0.55 8.60 7.87 1f5xA19 GLU 108 HA -0.02 0.04 0.27 -0.75 4.29 3.84 1f5xA19 GLU 108 HB2 -0.07 0.13 0.10 -0.04 2.09 2.21 1f5xA19 GLU 108 HB3 -0.04 0.00 -0.01 -0.04 1.99 1.90 1f5xA19 GLU 108 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 1f5xA19 GLU 108 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 1f5xA19 ARG 109 H 0.06 0.28 -0.08 -0.55 8.46 8.17 1f5xA19 ARG 109 HA -0.00 0.08 0.65 -0.75 4.34 4.31 1f5xA19 ARG 109 HB2 0.35 0.07 0.10 -0.04 1.90 2.37 1f5xA19 ARG 109 HB3 0.11 -0.02 0.09 -0.04 1.80 1.94 1f5xA19 ARG 109 HG2 0.09 0.05 0.12 -0.04 1.67 1.88 1f5xA19 ARG 109 HG3 0.20 0.00 0.04 -0.04 1.67 1.87 1f5xA19 ARG 109 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1f5xA19 ARG 109 HD3 0.00 -0.08 -0.24 -0.04 3.22 2.87 1f5xA19 PHE 110 H 0.21 0.64 0.03 -0.55 8.34 8.67 1f5xA19 PHE 110 HA -1.15 0.00 0.36 -0.75 4.62 3.08 1f5xA19 PHE 110 HB2 -0.07 0.03 -0.04 -0.04 3.15 3.03 1f5xA19 PHE 110 HB3 -0.08 -0.03 0.00 -0.04 3.06 2.91 1f5xA19 PHE 110 HD2 -0.17 -0.06 -0.03 -0.04 7.28 6.98 1f5xA19 PHE 110 HE2 -0.96 0.01 -0.01 -0.04 7.38 6.38 1f5xA19 PHE 110 HZ -0.94 -0.00 -0.02 -0.04 7.32 6.32 1f5xA19 LEU 111 H -0.03 0.61 -0.64 -0.55 8.37 7.77 1f5xA19 LEU 111 HA 0.02 0.03 0.52 -0.75 4.35 4.16 1f5xA19 LEU 111 HB2 -0.00 0.25 0.07 -0.04 1.64 1.91 1f5xA19 LEU 111 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 1f5xA19 LEU 111 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 1f5xA19 LEU 111 HD13 0.00 -0.06 -0.33 -0.04 0.93 0.50 1f5xA19 LEU 111 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 1f5xA19 VAL 112 H -0.12 0.43 -0.12 -0.55 8.24 7.89 1f5xA19 VAL 112 HA 0.03 -0.03 0.41 -0.75 4.13 3.79 1f5xA19 VAL 112 HB -0.13 0.20 0.15 -0.04 2.12 2.31 1f5xA19 VAL 112 HG13 0.04 -0.05 0.00 -0.04 0.97 0.92 1f5xA19 VAL 112 HG23 -0.01 0.01 0.20 -0.04 0.95 1.10 1f5xA19 TYR 113 H -0.26 0.33 -0.75 -0.55 8.29 7.06 1f5xA19 TYR 113 HA 0.12 -0.04 0.32 -0.75 4.56 4.21 1f5xA19 TYR 113 HB2 0.04 0.13 0.09 -0.04 3.06 3.29 1f5xA19 TYR 113 HB3 0.05 -0.01 0.06 -0.04 2.98 3.04 1f5xA19 TYR 113 HD2 -0.04 -0.07 0.00 -0.04 7.15 7.00 1f5xA19 TYR 113 HE2 -0.40 -0.07 -0.01 -0.04 6.85 6.33 1f5xA19 GLY 114 H 0.13 0.80 -0.21 -0.55 8.43 8.59 1f5xA19 GLY 114 HA2 0.10 0.18 0.60 -0.51 4.01 4.37 1f5xA19 GLY 114 HA3 0.08 0.09 0.35 -0.51 4.01 4.02 1f5xA19 ARG 115 H 0.09 0.24 0.00 -0.55 8.46 8.24 1f5xA19 ARG 115 HA 0.05 0.12 0.55 -0.75 4.34 4.31 1f5xA19 ARG 115 HB2 0.07 0.02 0.14 -0.04 1.90 2.09 1f5xA19 ARG 115 HB3 0.07 -0.03 0.02 -0.04 1.80 1.82 1f5xA19 ARG 115 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 1f5xA19 ARG 115 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 1f5xA19 ARG 115 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 1f5xA19 ARG 115 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 1f5xA19 TYR 116 H 0.22 0.71 -0.15 -0.55 8.29 8.53 1f5xA19 TYR 116 HA 0.04 -0.01 0.55 -0.75 4.56 4.38 1f5xA19 TYR 116 HB2 0.10 0.04 -0.01 -0.04 3.06 3.15 1f5xA19 TYR 116 HB3 0.13 0.05 0.09 -0.04 2.98 3.21 1f5xA19 TYR 116 HD2 0.05 0.03 -0.05 -0.04 7.15 7.13 1f5xA19 TYR 116 HE2 -0.00 0.03 0.04 -0.04 6.85 6.87 1f5xA19 CYS 117 H 0.19 0.69 0.03 -0.55 8.50 8.86 1f5xA19 CYS 117 HA -0.05 -0.05 0.38 -0.75 4.58 4.11 1f5xA19 CYS 117 HB2 0.02 -0.04 0.12 -0.04 2.97 3.03 1f5xA19 CYS 117 HB3 0.08 0.01 0.22 -0.04 2.97 3.24 1f5xA19 SER 118 H 0.02 0.15 -0.85 -0.55 8.46 7.23 1f5xA19 SER 118 HA -0.01 0.19 0.50 -0.75 4.49 4.41 1f5xA19 SER 118 HB2 0.02 0.15 0.09 -0.04 3.95 4.16 1f5xA19 SER 118 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 1f5xA19 GLN 119 H -0.07 0.37 -0.01 -0.55 8.47 8.22 1f5xA19 GLN 119 HA -0.07 0.10 0.68 -0.75 4.36 4.31 1f5xA19 GLN 119 HB2 -0.05 0.17 0.27 -0.04 2.15 2.51 1f5xA19 GLN 119 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.92 1f5xA19 GLN 119 HG2 -0.06 -0.03 0.08 -0.04 2.40 2.35 1f5xA19 GLN 119 HG3 -0.04 0.01 0.09 -0.04 2.39 2.41 1f5xA19 GLN 119 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1f5xA19 GLN 119 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1f5xA19 VAL 120 H -0.26 0.94 0.08 -0.55 8.24 8.45 1f5xA19 VAL 120 HA -0.29 -0.05 0.44 -0.75 4.13 3.48 1f5xA19 VAL 120 HB -0.26 0.05 0.16 -0.04 2.12 2.03 1f5xA19 VAL 120 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 1f5xA19 VAL 120 HG23 -1.06 0.00 -0.08 -0.04 0.95 -0.22 1f5xA19 GLU 121 H -0.10 0.63 -0.24 -0.55 8.60 8.35 1f5xA19 GLU 121 HA -0.04 -0.03 0.31 -0.75 4.29 3.78 1f5xA19 GLU 121 HB2 -0.03 0.19 0.14 -0.04 2.09 2.34 1f5xA19 GLU 121 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1f5xA19 GLU 121 HG2 -0.02 -0.12 0.09 -0.04 2.34 2.25 1f5xA19 GLU 121 HG3 -0.03 0.10 0.18 -0.04 2.34 2.54 1f5xA19 SER 122 H -0.06 0.24 -0.99 -0.55 8.46 7.10 1f5xA19 SER 122 HA 0.07 0.09 0.76 -0.75 4.49 4.66 1f5xA19 SER 122 HB2 -0.03 0.11 0.11 -0.04 3.95 4.10 1f5xA19 SER 122 HB3 -0.12 0.01 0.05 -0.04 3.93 3.83 1f5xA19 ALA 123 H -0.10 0.57 0.26 -0.55 8.40 8.60 1f5xA19 ALA 123 HA -0.08 -0.03 0.43 -0.75 4.34 3.91 1f5xA19 ALA 123 HB3 -0.11 0.01 0.21 -0.04 1.41 1.47 1f5xA19 SER 124 H -0.07 0.48 0.15 -0.55 8.46 8.46 1f5xA19 SER 124 HA -0.02 -0.10 0.36 -0.75 4.49 3.98 1f5xA19 SER 124 HB2 -0.04 0.18 0.19 -0.04 3.95 4.23 1f5xA19 SER 124 HB3 -0.07 -0.04 0.06 -0.04 3.93 3.84 1f5xA19 LYS 125 H 0.02 0.22 -0.81 -0.55 8.42 7.30 1f5xA19 LYS 125 HA 0.01 0.04 0.49 -0.75 4.32 4.11 1f5xA19 LYS 125 HB2 0.06 0.21 0.16 -0.04 1.87 2.26 1f5xA19 LYS 125 HB3 0.04 -0.08 0.01 -0.04 1.79 1.72 1f5xA19 LYS 125 HG2 0.00 -0.10 0.03 -0.04 1.46 1.35 1f5xA19 LYS 125 HG3 0.00 0.26 0.14 -0.04 1.46 1.82 1f5xA19 LYS 125 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 1f5xA19 LYS 125 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 1f5xA19 LYS 125 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 1f5xA19 LYS 125 HE3 0.02 0.34 0.08 -0.04 2.99 3.39 1f5xA19 HIS 126 H 0.17 0.47 -0.19 -0.55 8.41 8.32 1f5xA19 HIS 126 HA 0.00 0.00 0.49 -0.75 4.63 4.37 1f5xA19 HIS 126 HB2 0.00 0.21 0.39 -0.04 3.26 3.82 1f5xA19 HIS 126 HB3 0.02 -0.15 0.01 -0.04 3.20 3.03 1f5xA19 HIS 126 HD2 0.02 -0.09 0.01 -0.04 6.97 6.87 1f5xA19 HIS 126 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 1f5xA19 LEU 127 H 0.10 0.69 -0.07 -0.55 8.37 8.54 1f5xA19 LEU 127 HA 0.07 -0.06 0.38 -0.75 4.35 3.98 1f5xA19 LEU 127 HB2 0.03 0.21 0.12 -0.04 1.64 1.96 1f5xA19 LEU 127 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 1f5xA19 LEU 127 HG 0.08 -0.04 0.01 -0.04 1.64 1.65 1f5xA19 LEU 127 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 1f5xA19 LEU 127 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 1f5xA19 ASP 128 H 0.02 0.38 -0.41 -0.55 8.40 7.84 1f5xA19 ASP 128 HA 0.01 -0.02 0.33 -0.75 4.63 4.19 1f5xA19 ASP 128 HB2 0.00 0.09 0.17 -0.04 2.71 2.93 1f5xA19 ASP 128 HB3 -0.01 0.14 0.07 -0.04 2.70 2.87 1f5xA19 GLN 129 H -0.02 0.37 -0.36 -0.55 8.47 7.92 1f5xA19 GLN 129 HA -0.02 0.10 0.65 -0.75 4.36 4.33 1f5xA19 GLN 129 HB2 -0.09 0.11 0.16 -0.04 2.15 2.29 1f5xA19 GLN 129 HB3 -0.07 -0.03 -0.02 -0.04 2.02 1.86 1f5xA19 GLN 129 HG2 -0.07 -0.02 0.02 -0.04 2.40 2.29 1f5xA19 GLN 129 HG3 -0.04 -0.03 0.05 -0.04 2.39 2.33 1f5xA19 GLN 129 HE21 -0.06 0.08 0.01 -0.04 6.97 6.96 1f5xA19 GLN 129 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.56 1f5xA19 VAL 130 H 0.01 0.79 0.13 -0.55 8.24 8.61 1f5xA19 VAL 130 HA 0.02 0.01 0.42 -0.75 4.13 3.82 1f5xA19 VAL 130 HB 0.06 -0.06 0.16 -0.04 2.12 2.23 1f5xA19 VAL 130 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.88 1f5xA19 VAL 130 HG23 0.08 -0.04 -0.18 -0.04 0.95 0.76 1f5xA19 ALA 131 H 0.03 0.62 0.07 -0.55 8.40 8.57 1f5xA19 ALA 131 HA 0.01 -0.06 0.19 -0.75 4.34 3.73 1f5xA19 ALA 131 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1f5xA19 THR 132 H 0.00 0.27 -0.41 -0.55 8.28 7.60 1f5xA19 THR 132 HA -0.00 -0.02 0.32 -0.75 4.39 3.93 1f5xA19 THR 132 HB -0.01 0.10 0.14 -0.04 4.32 4.51 1f5xA19 THR 132 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1f5xA19 ALA 133 H 0.00 0.34 -0.50 -0.55 8.40 7.70 1f5xA19 ALA 133 HA -0.00 -0.03 0.46 -0.75 4.34 4.01 1f5xA19 ALA 133 HB3 0.00 -0.02 0.17 -0.04 1.41 1.53 1f5xA19 ARG 134 H 0.01 0.63 0.09 -0.55 8.46 8.64 1f5xA19 ARG 134 HA 0.01 0.11 0.87 -0.75 4.34 4.57 1f5xA19 ARG 134 HB2 0.03 0.06 0.14 -0.04 1.90 2.09 1f5xA19 ARG 134 HB3 0.03 -0.23 0.08 -0.04 1.80 1.63 1f5xA19 ARG 134 HG2 0.02 0.06 -0.01 -0.04 1.67 1.70 1f5xA19 ARG 134 HG3 0.03 0.04 0.01 -0.04 1.67 1.72 1f5xA19 ARG 134 HD2 0.07 -0.06 0.04 -0.04 3.22 3.23 1f5xA19 ARG 134 HD3 0.05 0.00 0.05 -0.04 3.22 3.27 1f5xA19 GLU 135 H 0.00 0.19 0.21 -0.55 8.60 8.46 1f5xA19 GLU 135 HA -0.02 0.21 0.51 -0.75 4.29 4.24 1f5xA19 GLU 135 HB2 -0.00 -0.02 0.19 -0.04 2.09 2.22 1f5xA19 GLU 135 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 1f5xA19 GLU 135 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.34 1f5xA19 GLU 135 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1f5xA19 ASP 136 H -0.00 0.09 -0.04 -0.55 8.40 7.90 1f5xA19 ASP 136 HA -0.06 0.11 0.46 -0.75 4.63 4.38 1f5xA19 ASP 136 HB2 0.04 -0.03 0.14 -0.04 2.71 2.81 1f5xA19 ASP 136 HB3 0.02 0.10 -0.04 -0.04 2.70 2.74 1f5xA19 VAL 137 H -0.04 0.09 -0.24 -0.55 8.24 7.50 1f5xA19 VAL 137 HA -0.28 0.07 0.38 -0.75 4.13 3.55 1f5xA19 VAL 137 HB 0.00 0.19 -0.07 -0.04 2.12 2.20 1f5xA19 VAL 137 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 1f5xA19 VAL 137 HG23 0.08 -0.02 -0.06 -0.04 0.95 0.91 1f5xA19 GLN 138 H -0.05 0.21 -0.53 -0.55 8.47 7.55 1f5xA19 GLN 138 HA -0.02 0.00 0.45 -0.75 4.36 4.03 1f5xA19 GLN 138 HB2 -0.02 0.42 0.24 -0.04 2.15 2.75 1f5xA19 GLN 138 HB3 -0.03 -0.10 0.14 -0.04 2.02 1.99 1f5xA19 GLN 138 HG2 -0.01 -0.09 -0.13 -0.04 2.40 2.13 1f5xA19 GLN 138 HG3 -0.01 -0.16 -0.31 -0.04 2.39 1.86 1f5xA19 GLN 138 HE21 -0.01 -0.06 -0.09 -0.04 6.97 6.77 1f5xA19 GLN 138 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1f5xA19 MET 139 H -0.06 0.51 0.08 -0.55 8.47 8.46 1f5xA19 MET 139 HA -0.04 0.05 0.38 -0.75 4.52 4.16 1f5xA19 MET 139 HB2 -0.07 0.05 0.10 -0.04 2.15 2.19 1f5xA19 MET 139 HB3 -0.04 -0.02 0.04 -0.04 2.03 1.97 1f5xA19 MET 139 HG2 -0.03 -0.03 0.07 -0.04 2.63 2.61 1f5xA19 MET 139 HG3 -0.04 0.23 0.16 -0.04 2.56 2.87 1f5xA19 MET 139 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.06 1f5xA19 LYS 140 H -0.16 0.43 -0.36 -0.55 8.42 7.77 1f5xA19 LYS 140 HA -0.16 -0.01 0.37 -0.75 4.32 3.76 1f5xA19 LYS 140 HB2 -0.57 0.13 0.13 -0.04 1.87 1.52 1f5xA19 LYS 140 HB3 -0.44 0.04 0.07 -0.04 1.79 1.42 1f5xA19 LYS 140 HG2 -0.25 -0.12 0.06 -0.04 1.46 1.11 1f5xA19 LYS 140 HG3 -1.23 0.04 -0.04 -0.04 1.46 0.19 1f5xA19 LYS 140 HD2 -0.33 0.00 -0.09 -0.04 1.69 1.22 1f5xA19 LYS 140 HD3 -0.17 0.08 -0.32 -0.04 1.68 1.23 1f5xA19 LYS 140 HE2 0.09 -0.02 -0.13 -0.04 2.99 2.89 1f5xA19 LYS 140 HE3 -0.07 -0.14 -0.06 -0.04 2.99 2.68 1f5xA19 LEU 141 H -0.07 0.48 -0.53 -0.55 8.37 7.71 1f5xA19 LEU 141 HA 0.09 -0.02 0.47 -0.75 4.35 4.14 1f5xA19 LEU 141 HB2 0.01 0.35 0.20 -0.04 1.64 2.17 1f5xA19 LEU 141 HB3 0.08 -0.15 0.03 -0.04 1.64 1.56 1f5xA19 LEU 141 HG 0.03 0.18 0.12 -0.04 1.64 1.93 1f5xA19 LEU 141 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1f5xA19 LEU 141 HD23 0.18 -0.05 0.01 -0.04 0.89 0.99 1f5xA19 GLU 142 H -0.02 0.43 -0.24 -0.55 8.60 8.23 1f5xA19 GLU 142 HA 0.01 -0.01 0.59 -0.75 4.29 4.12 1f5xA19 GLU 142 HB2 -0.02 0.08 0.04 -0.04 2.09 2.14 1f5xA19 GLU 142 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 1f5xA19 GLU 142 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 1f5xA19 GLU 142 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1f5xA19 GLU 143 H -0.04 0.28 -0.39 -0.55 8.60 7.90 1f5xA19 GLU 143 HA -0.03 0.16 0.73 -0.75 4.29 4.39 1f5xA19 GLU 143 HB2 -0.07 0.06 0.18 -0.04 2.09 2.22 1f5xA19 GLU 143 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.87 1f5xA19 GLU 143 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1f5xA19 GLU 143 HG3 -0.04 0.10 -0.11 -0.04 2.34 2.25 1f5xA19 CYS 144 H -0.09 0.60 0.15 -0.55 8.50 8.61 1f5xA19 CYS 144 HA -0.16 0.07 0.38 -0.75 4.58 4.12 1f5xA19 CYS 144 HB2 -0.59 0.02 0.01 -0.04 2.97 2.37 1f5xA19 CYS 144 HB3 -0.18 0.03 0.11 -0.04 2.97 2.89 1f5xA19 SER 145 H -0.03 0.29 -0.36 -0.55 8.46 7.82 1f5xA19 SER 145 HA 0.11 0.06 0.47 -0.75 4.49 4.37 1f5xA19 SER 145 HB2 0.08 -0.08 0.10 -0.04 3.95 4.01 1f5xA19 SER 145 HB3 0.19 -0.06 0.25 -0.04 3.93 4.26 1f5xA19 GLN 146 H -0.02 0.36 -0.72 -0.55 8.47 7.54 1f5xA19 GLN 146 HA -0.00 -0.06 0.20 -0.75 4.36 3.74 1f5xA19 GLN 146 HB2 -0.02 0.24 0.09 -0.04 2.15 2.42 1f5xA19 GLN 146 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 1f5xA19 GLN 146 HG2 -0.01 -0.09 0.09 -0.04 2.40 2.35 1f5xA19 GLN 146 HG3 -0.02 0.21 0.24 -0.04 2.39 2.78 1f5xA19 GLN 146 HE21 -0.02 0.09 0.03 -0.04 6.97 7.03 1f5xA19 GLN 146 HE22 -0.02 -0.07 0.01 -0.04 7.69 7.57 1f5xA19 ARG 147 H -0.01 0.24 -0.73 -0.55 8.46 7.40 1f5xA19 ARG 147 HA 0.01 0.11 0.59 -0.75 4.34 4.30 1f5xA19 ARG 147 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 1f5xA19 ARG 147 HB3 0.03 -0.04 0.08 -0.04 1.80 1.83 1f5xA19 ARG 147 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.58 1f5xA19 ARG 147 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 1f5xA19 ARG 147 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1f5xA19 ARG 147 HD3 0.11 0.02 0.03 -0.04 3.22 3.34 1f5xA19 ALA 148 H 0.05 0.22 -0.18 -0.55 8.40 7.94 1f5xA19 ALA 148 HA 0.06 0.20 0.92 -0.75 4.34 4.76 1f5xA19 ALA 148 HB3 0.17 -0.04 0.11 -0.04 1.41 1.61 1f5xA19 ASN 149 H 0.11 0.12 0.17 -0.55 8.53 8.39 1f5xA19 ASN 149 HA 0.02 0.25 0.78 -0.75 4.76 5.06 1f5xA19 ASN 149 HB2 0.10 0.00 -0.08 -0.04 2.88 2.86 1f5xA19 ASN 149 HB3 0.03 -0.42 0.06 -0.04 2.79 2.42 1f5xA19 ASN 149 HD21 0.08 0.26 -0.16 -0.04 7.03 7.16 1f5xA19 ASN 149 HD22 0.10 0.08 -0.01 -0.04 7.74 7.88 1f5xA19 ASN 150 H -0.01 0.28 -0.09 -0.55 8.53 8.17 1f5xA19 ASN 150 HA -0.00 0.03 0.13 -0.75 4.76 4.17 1f5xA19 ASN 150 HB2 -0.04 -0.01 0.13 -0.04 2.88 2.92 1f5xA19 ASN 150 HB3 -0.02 0.04 0.05 -0.04 2.79 2.81 1f5xA19 ASN 150 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.96 1f5xA19 ASN 150 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 1f5xA19 GLY 151 H 0.01 0.24 0.37 -0.55 8.43 8.51 1f5xA19 GLY 151 HA2 -0.00 -0.06 0.32 -0.51 4.01 3.76 1f5xA19 GLY 151 HA3 -0.03 0.05 0.36 -0.51 4.01 3.89 1f5xA19 ARG 152 H -0.08 0.01 -0.50 -0.55 8.46 7.33 1f5xA19 ARG 152 HA -0.28 0.28 0.87 -0.75 4.34 4.45 1f5xA19 ARG 152 HB2 -0.29 -0.15 -0.12 -0.04 1.90 1.30 1f5xA19 ARG 152 HB3 -0.83 0.02 -0.12 -0.04 1.80 0.83 1f5xA19 ARG 152 HG2 -0.21 0.07 -0.13 -0.04 1.67 1.36 1f5xA19 ARG 152 HG3 -0.14 0.10 -0.28 -0.04 1.67 1.30 1f5xA19 ARG 152 HD2 -0.26 -0.02 -0.07 -0.04 3.22 2.83 1f5xA19 ARG 152 HD3 -0.12 0.01 -0.06 -0.04 3.22 3.01 1f5xA19 PHE 153 H -0.06 0.01 0.01 -0.55 8.34 7.75 1f5xA19 PHE 153 HA -0.05 0.27 0.71 -0.75 4.62 4.80 1f5xA19 PHE 153 HB2 -0.05 0.00 -0.10 -0.04 3.15 2.96 1f5xA19 PHE 153 HB3 -0.09 0.01 -0.05 -0.04 3.06 2.88 1f5xA19 PHE 153 HD2 -0.07 0.05 -0.03 -0.04 7.28 7.19 1f5xA19 PHE 153 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1f5xA19 PHE 153 HZ -0.05 0.00 -0.13 -0.04 7.32 7.10 1f5xA19 THR 154 H 0.04 0.02 -0.04 -0.55 8.28 7.76 1f5xA19 THR 154 HA 0.03 0.06 0.34 -0.75 4.39 4.06 1f5xA19 THR 154 HB 0.10 0.07 0.18 -0.04 4.32 4.62 1f5xA19 THR 154 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1f5xA19 LEU 155 H -0.22 0.19 0.17 -0.55 8.37 7.96 1f5xA19 LEU 155 HA -0.23 0.01 0.46 -0.75 4.35 3.83 1f5xA19 LEU 155 HB2 -0.07 -0.05 -0.00 -0.04 1.64 1.47 1f5xA19 LEU 155 HB3 -0.15 0.09 0.02 -0.04 1.64 1.55 1f5xA19 LEU 155 HG -0.57 -0.02 0.13 -0.04 1.64 1.14 1f5xA19 LEU 155 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 1f5xA19 LEU 155 HD23 -0.67 0.02 -0.01 -0.04 0.89 0.18 1f5xA19 ARG 156 H -0.03 0.09 -0.01 -0.55 8.46 7.96 1f5xA19 ARG 156 HA -0.03 -0.05 0.42 -0.75 4.34 3.92 1f5xA19 ARG 156 HB2 0.00 -0.06 0.11 -0.04 1.90 1.92 1f5xA19 ARG 156 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1f5xA19 ARG 156 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 1f5xA19 ARG 156 HG3 0.00 0.02 0.02 -0.04 1.67 1.66 1f5xA19 ARG 156 HD2 0.02 0.00 -0.26 -0.04 3.22 2.94 1f5xA19 ARG 156 HD3 0.00 0.02 -0.25 -0.04 3.22 2.95 1f5xA19 ASP 157 H 0.00 0.82 -0.47 -0.55 8.40 8.20 1f5xA19 ASP 157 HA -0.03 0.18 0.76 -0.75 4.63 4.79 1f5xA19 ASP 157 HB2 0.14 -0.09 -0.13 -0.04 2.71 2.59 1f5xA19 ASP 157 HB3 0.14 -0.07 0.02 -0.04 2.70 2.75 1f5xA19 LEU 158 H -0.04 0.07 -0.42 -0.55 8.37 7.43 1f5xA19 LEU 158 HA -0.07 0.07 0.46 -0.75 4.35 4.06 1f5xA19 LEU 158 HB2 -0.13 -0.14 0.22 -0.04 1.64 1.55 1f5xA19 LEU 158 HB3 -0.07 0.00 -0.02 -0.04 1.64 1.50 1f5xA19 LEU 158 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 1f5xA19 LEU 158 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 1f5xA19 LEU 158 HD23 0.05 0.02 -0.16 -0.04 0.89 0.76 1f5xA19 LEU 159 H -0.08 0.34 0.13 -0.55 8.37 8.21 1f5xA19 LEU 159 HA 0.14 -0.00 0.32 -0.75 4.35 4.05 1f5xA19 LEU 159 HB2 -0.09 0.06 -0.03 -0.04 1.64 1.53 1f5xA19 LEU 159 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 1f5xA19 LEU 159 HG -0.12 -0.08 0.10 -0.04 1.64 1.51 1f5xA19 LEU 159 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1f5xA19 LEU 159 HD23 -0.12 -0.00 0.11 -0.04 0.89 0.83 1f5xA19 MET 160 H -0.06 0.17 -0.94 -0.55 8.47 7.10 1f5xA19 MET 160 HA -0.04 0.03 0.37 -0.75 4.52 4.13 1f5xA19 MET 160 HB2 -0.10 0.15 -0.08 -0.04 2.15 2.09 1f5xA19 MET 160 HB3 -0.08 -0.02 -0.07 -0.04 2.03 1.81 1f5xA19 MET 160 HG2 -0.07 -0.18 -0.11 -0.04 2.63 2.23 1f5xA19 MET 160 HG3 -0.06 0.35 0.08 -0.04 2.56 2.90 1f5xA19 MET 160 HE3 -0.03 0.03 0.00 -0.04 2.10 2.06 1f5xA19 VAL 161 H -0.09 0.73 -0.22 -0.55 8.24 8.11 1f5xA19 VAL 161 HA -0.36 -0.06 0.43 -0.75 4.13 3.39 1f5xA19 VAL 161 HB -0.00 0.12 0.17 -0.04 2.12 2.36 1f5xA19 VAL 161 HG13 -0.88 -0.05 -0.09 -0.04 0.97 -0.09 1f5xA19 VAL 161 HG23 -0.39 -0.00 0.17 -0.04 0.95 0.68 1f5xA19 PRO 162 HA -0.01 -0.02 0.31 -0.51 4.44 4.21 1f5xA19 PRO 162 HB2 -0.10 0.01 -0.07 -0.04 2.28 2.08 1f5xA19 PRO 162 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.00 1f5xA19 PRO 162 HG2 0.28 0.30 0.01 -0.04 2.03 2.57 1f5xA19 PRO 162 HG3 0.05 -0.07 -0.01 -0.04 2.03 1.97 1f5xA19 PRO 162 HD2 0.06 0.22 -0.24 -0.04 3.68 3.69 1f5xA19 PRO 162 HD3 0.15 0.05 0.05 -0.04 3.65 3.85 1f5xA19 MET 163 H -0.03 0.33 -0.90 -0.55 8.47 7.33 1f5xA19 MET 163 HA -0.09 0.06 0.51 -0.75 4.52 4.25 1f5xA19 MET 163 HB2 0.03 -0.05 0.07 -0.04 2.15 2.16 1f5xA19 MET 163 HB3 -0.03 0.29 0.07 -0.04 2.03 2.32 1f5xA19 MET 163 HG2 -0.02 -0.03 -0.04 -0.04 2.63 2.51 1f5xA19 MET 163 HG3 0.02 -0.00 0.11 -0.04 2.56 2.64 1f5xA19 MET 163 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1f5xA19 GLN 164 H -0.05 0.53 -0.09 -0.55 8.47 8.32 1f5xA19 GLN 164 HA -0.03 0.21 0.86 -0.75 4.36 4.65 1f5xA19 GLN 164 HB2 0.04 0.14 0.19 -0.04 2.15 2.47 1f5xA19 GLN 164 HB3 0.07 -0.11 -0.03 -0.04 2.02 1.91 1f5xA19 GLN 164 HG2 -0.05 0.09 0.24 -0.04 2.40 2.63 1f5xA19 GLN 164 HG3 -0.02 -0.07 0.10 -0.04 2.39 2.37 1f5xA19 GLN 164 HE21 -0.09 -0.01 -0.03 -0.04 6.97 6.80 1f5xA19 GLN 164 HE22 -0.05 0.01 -0.08 -0.04 7.69 7.53 1f5xA19 ARG 165 H 0.05 0.35 0.08 -0.55 8.46 8.39 1f5xA19 ARG 165 HA -0.25 0.01 0.32 -0.75 4.34 3.66 1f5xA19 ARG 165 HB2 -0.42 0.01 -0.06 -0.04 1.90 1.39 1f5xA19 ARG 165 HB3 -0.22 0.04 0.06 -0.04 1.80 1.65 1f5xA19 ARG 165 HG2 0.05 0.02 0.01 -0.04 1.67 1.71 1f5xA19 ARG 165 HG3 -0.30 -0.03 0.02 -0.04 1.67 1.32 1f5xA19 ARG 165 HD2 -0.35 -0.02 -0.08 -0.04 3.22 2.72 1f5xA19 ARG 165 HD3 -0.17 -0.00 -0.05 -0.04 3.22 2.96 1f5xA19 VAL 166 H -0.26 0.27 -0.44 -0.55 8.24 7.26 1f5xA19 VAL 166 HA 0.10 -0.01 0.30 -0.75 4.13 3.77 1f5xA19 VAL 166 HB -0.19 0.06 0.07 -0.04 2.12 2.02 1f5xA19 VAL 166 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 1f5xA19 VAL 166 HG23 0.17 -0.02 0.01 -0.04 0.95 1.07 1f5xA19 LEU 167 H -0.04 0.63 -0.47 -0.55 8.37 7.94 1f5xA19 LEU 167 HA 0.02 0.06 0.54 -0.75 4.35 4.22 1f5xA19 LEU 167 HB2 -0.02 0.00 0.21 -0.04 1.64 1.79 1f5xA19 LEU 167 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 1f5xA19 LEU 167 HG -0.02 0.12 0.14 -0.04 1.64 1.84 1f5xA19 LEU 167 HD13 -0.01 0.00 0.08 -0.04 0.93 0.96 1f5xA19 LEU 167 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1f5xA19 LYS 168 H -0.06 0.30 0.07 -0.55 8.42 8.17 1f5xA19 LYS 168 HA -0.04 0.02 0.41 -0.75 4.32 3.96 1f5xA19 LYS 168 HB2 -0.10 0.02 0.09 -0.04 1.87 1.84 1f5xA19 LYS 168 HB3 -0.19 0.06 -0.01 -0.04 1.79 1.62 1f5xA19 LYS 168 HG2 -0.10 -0.03 0.01 -0.04 1.46 1.30 1f5xA19 LYS 168 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.40 1f5xA19 LYS 168 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.51 1f5xA19 LYS 168 HD3 -0.14 0.02 -0.04 -0.04 1.68 1.49 1f5xA19 LYS 168 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1f5xA19 LYS 168 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1f5xA19 TYR 169 H -0.02 0.73 -0.40 -0.55 8.29 8.04 1f5xA19 TYR 169 HA -0.21 0.00 0.28 -0.75 4.56 3.88 1f5xA19 TYR 169 HB2 -0.21 0.16 0.05 -0.04 3.06 3.02 1f5xA19 TYR 169 HB3 -0.19 -0.06 0.05 -0.04 2.98 2.74 1f5xA19 TYR 169 HD2 -0.47 -0.04 -0.15 -0.04 7.15 6.45 1f5xA19 TYR 169 HE2 -0.31 -0.01 -0.06 -0.04 6.85 6.43 1f5xA19 HIS 170 H 0.13 0.38 -0.08 -0.55 8.41 8.29 1f5xA19 HIS 170 HA -0.12 0.07 0.60 -0.75 4.63 4.43 1f5xA19 HIS 170 HB2 -0.05 0.13 0.13 -0.04 3.26 3.43 1f5xA19 HIS 170 HB3 -0.05 -0.04 0.03 -0.04 3.20 3.10 1f5xA19 HIS 170 HD2 -0.09 -0.07 -0.31 -0.04 6.97 6.45 1f5xA19 HIS 170 HE1 -0.13 0.01 -0.06 -0.04 7.75 7.53 1f5xA19 LEU 171 H 0.04 0.30 -0.37 -0.55 8.37 7.80 1f5xA19 LEU 171 HA 0.03 0.05 0.42 -0.75 4.35 4.09 1f5xA19 LEU 171 HB2 0.01 0.25 0.11 -0.04 1.64 1.97 1f5xA19 LEU 171 HB3 -0.01 0.01 0.14 -0.04 1.64 1.74 1f5xA19 LEU 171 HG -0.00 -0.03 -0.05 -0.04 1.64 1.52 1f5xA19 LEU 171 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1f5xA19 LEU 171 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1f5xA19 LEU 172 H -0.02 0.75 -0.09 -0.55 8.37 8.47 1f5xA19 LEU 172 HA -0.01 0.05 0.50 -0.75 4.35 4.13 1f5xA19 LEU 172 HB2 -0.03 0.11 0.06 -0.04 1.64 1.74 1f5xA19 LEU 172 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.57 1f5xA19 LEU 172 HG -0.06 0.19 0.12 -0.04 1.64 1.85 1f5xA19 LEU 172 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1f5xA19 LEU 172 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 1f5xA19 LEU 173 H -0.02 0.26 -0.37 -0.55 8.37 7.70 1f5xA19 LEU 173 HA 0.04 -0.00 0.34 -0.75 4.35 3.97 1f5xA19 LEU 173 HB2 -0.17 0.16 0.23 -0.04 1.64 1.82 1f5xA19 LEU 173 HB3 0.05 0.21 0.11 -0.04 1.64 1.98 1f5xA19 LEU 173 HG 0.13 -0.06 -0.03 -0.04 1.64 1.63 1f5xA19 LEU 173 HD13 0.14 -0.02 0.06 -0.04 0.93 1.07 1f5xA19 LEU 173 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.67 1f5xA19 GLN 174 H 0.04 0.39 -0.75 -0.55 8.47 7.59 1f5xA19 GLN 174 HA 0.05 -0.02 0.47 -0.75 4.36 4.11 1f5xA19 GLN 174 HB2 0.04 0.04 0.16 -0.04 2.15 2.34 1f5xA19 GLN 174 HB3 0.02 0.21 0.18 -0.04 2.02 2.39 1f5xA19 GLN 174 HG2 0.03 -0.10 -0.02 -0.04 2.40 2.27 1f5xA19 GLN 174 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 1f5xA19 GLN 174 HE21 0.02 -0.04 -0.10 -0.04 6.97 6.81 1f5xA19 GLN 174 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1f5xA19 GLU 175 H 0.02 0.39 -0.07 -0.55 8.60 8.40 1f5xA19 GLU 175 HA 0.03 0.01 0.38 -0.75 4.29 3.95 1f5xA19 GLU 175 HB2 0.00 0.20 0.16 -0.04 2.09 2.41 1f5xA19 GLU 175 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1f5xA19 GLU 175 HG2 0.01 -0.03 0.07 -0.04 2.34 2.34 1f5xA19 GLU 175 HG3 0.00 0.06 0.16 -0.04 2.34 2.52 1f5xA19 LEU 176 H 0.04 0.29 -0.61 -0.55 8.37 7.55 1f5xA19 LEU 176 HA 0.06 0.05 0.47 -0.75 4.35 4.18 1f5xA19 LEU 176 HB2 0.07 0.31 0.18 -0.04 1.64 2.16 1f5xA19 LEU 176 HB3 0.08 -0.04 0.02 -0.04 1.64 1.65 1f5xA19 LEU 176 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 1f5xA19 LEU 176 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 1f5xA19 LEU 176 HD23 0.07 -0.01 0.02 -0.04 0.89 0.92 1f5xA19 VAL 177 H 0.07 0.35 -0.04 -0.55 8.24 8.06 1f5xA19 VAL 177 HA 0.06 -0.00 0.51 -0.75 4.13 3.94 1f5xA19 VAL 177 HB 0.04 0.06 0.20 -0.04 2.12 2.38 1f5xA19 VAL 177 HG13 0.03 -0.00 0.07 -0.04 0.97 1.03 1f5xA19 VAL 177 HG23 0.07 -0.02 -0.02 -0.04 0.95 0.94 1f5xA19 LYS 178 H 0.05 0.70 0.07 -0.55 8.42 8.69 1f5xA19 LYS 178 HA 0.03 0.03 0.36 -0.75 4.32 3.98 1f5xA19 LYS 178 HB2 0.03 0.01 0.06 -0.04 1.87 1.94 1f5xA19 LYS 178 HB3 0.05 0.04 -0.01 -0.04 1.79 1.84 1f5xA19 LYS 178 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1f5xA19 LYS 178 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.38 1f5xA19 LYS 178 HD2 0.04 0.07 -0.24 -0.04 1.69 1.52 1f5xA19 LYS 178 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1f5xA19 LYS 178 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1f5xA19 LYS 178 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1f5xA19 HIS 179 H 0.14 0.21 -0.64 -0.55 8.41 7.57 1f5xA19 HIS 179 HA 0.01 0.00 0.51 -0.75 4.63 4.40 1f5xA19 HIS 179 HB2 0.01 0.06 0.13 -0.04 3.26 3.43 1f5xA19 HIS 179 HB3 0.02 0.09 0.16 -0.04 3.20 3.42 1f5xA19 HIS 179 HD2 0.02 -0.02 -0.12 -0.04 6.97 6.80 1f5xA19 HIS 179 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 1f5xA19 THR 180 H 0.10 0.35 -0.15 -0.55 8.28 8.03 1f5xA19 THR 180 HA 0.01 -0.09 0.57 -0.75 4.39 4.13 1f5xA19 THR 180 HB 0.04 0.09 0.16 -0.04 4.32 4.58 1f5xA19 THR 180 HG23 0.03 -0.09 -0.18 -0.04 1.22 0.93 1f5xA19 GLN 181 H -0.03 -0.03 0.25 -0.55 8.47 8.12 1f5xA19 GLN 181 HA -0.02 0.31 0.91 -0.75 4.36 4.80 1f5xA19 GLN 181 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.12 1f5xA19 GLN 181 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 1f5xA19 GLN 181 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 1f5xA19 GLN 181 HG3 -0.08 0.19 -0.19 -0.04 2.39 2.27 1f5xA19 GLN 181 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1f5xA19 GLN 181 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 1f5xA19 ASP 182 H -0.00 -0.07 0.12 -0.55 8.40 7.90 1f5xA19 ASP 182 HA -0.00 0.11 0.37 -0.75 4.63 4.35 1f5xA19 ASP 182 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 1f5xA19 ASP 182 HB3 0.00 -0.29 0.01 -0.04 2.70 2.38 1f5xA19 ALA 183 H -0.00 0.06 0.22 -0.55 8.40 8.13 1f5xA19 ALA 183 HA -0.01 0.33 0.75 -0.75 4.34 4.66 1f5xA19 ALA 183 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 1f5xA19 THR 184 H -0.01 0.05 0.16 -0.55 8.28 7.92 1f5xA19 THR 184 HA -0.03 0.19 0.61 -0.75 4.39 4.41 1f5xA19 THR 184 HB -0.00 -0.04 0.16 -0.04 4.32 4.39 1f5xA19 THR 184 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1f5xA19 GLU 185 H -0.00 0.06 -0.00 -0.55 8.60 8.11 1f5xA19 GLU 185 HA 0.01 0.11 0.40 -0.75 4.29 4.05 1f5xA19 GLU 185 HB2 0.02 -0.10 0.06 -0.04 2.09 2.03 1f5xA19 GLU 185 HB3 0.03 0.14 -0.03 -0.04 1.99 2.10 1f5xA19 GLU 185 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1f5xA19 GLU 185 HG3 0.02 -0.09 0.04 -0.04 2.34 2.27 1f5xA19 LYS 186 H -0.00 -0.01 -0.71 -0.55 8.42 7.15 1f5xA19 LYS 186 HA 0.02 0.12 0.45 -0.75 4.32 4.16 1f5xA19 LYS 186 HB2 0.00 -0.02 -0.27 -0.04 1.87 1.54 1f5xA19 LYS 186 HB3 -0.00 0.06 -0.12 -0.04 1.79 1.68 1f5xA19 LYS 186 HG2 0.02 -0.10 0.10 -0.04 1.46 1.43 1f5xA19 LYS 186 HG3 0.01 0.35 -0.05 -0.04 1.46 1.73 1f5xA19 LYS 186 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 1f5xA19 LYS 186 HD3 0.00 -0.15 -0.04 -0.04 1.68 1.45 1f5xA19 LYS 186 HE2 0.01 0.17 -0.04 -0.04 2.99 3.09 1f5xA19 LYS 186 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1f5xA19 GLU 187 H -0.03 0.08 -0.64 -0.55 8.60 7.46 1f5xA19 GLU 187 HA -0.03 0.13 0.55 -0.75 4.29 4.19 1f5xA19 GLU 187 HB2 -0.04 0.18 0.18 -0.04 2.09 2.38 1f5xA19 GLU 187 HB3 -0.07 -0.04 0.33 -0.04 1.99 2.18 1f5xA19 GLU 187 HG2 -0.10 -0.05 -0.15 -0.04 2.34 2.01 1f5xA19 GLU 187 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1f5xA19 ASN 188 H -0.15 0.47 0.16 -0.55 8.53 8.46 1f5xA19 ASN 188 HA -0.42 0.03 0.34 -0.75 4.76 3.95 1f5xA19 ASN 188 HB2 -0.32 0.10 0.10 -0.04 2.88 2.73 1f5xA19 ASN 188 HB3 -1.76 -0.08 0.08 -0.04 2.79 0.99 1f5xA19 ASN 188 HD21 -0.49 -0.02 0.05 -0.04 7.03 6.53 1f5xA19 ASN 188 HD22 -0.19 0.02 0.03 -0.04 7.74 7.56 1f5xA19 LEU 189 H -0.06 0.21 -0.80 -0.55 8.37 7.18 1f5xA19 LEU 189 HA 0.14 -0.05 0.53 -0.75 4.35 4.21 1f5xA19 LEU 189 HB2 0.04 0.22 0.14 -0.04 1.64 2.00 1f5xA19 LEU 189 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.67 1f5xA19 LEU 189 HG 0.08 0.04 0.03 -0.04 1.64 1.75 1f5xA19 LEU 189 HD13 0.17 -0.03 0.05 -0.04 0.93 1.07 1f5xA19 LEU 189 HD23 0.09 -0.11 0.12 -0.04 0.89 0.95 1f5xA19 ARG 190 H 0.01 0.45 -0.09 -0.55 8.46 8.27 1f5xA19 ARG 190 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 1f5xA19 ARG 190 HB2 0.01 0.36 0.30 -0.04 1.90 2.53 1f5xA19 ARG 190 HB3 -0.00 0.00 0.06 -0.04 1.80 1.81 1f5xA19 ARG 190 HG2 0.01 -0.09 0.09 -0.04 1.67 1.64 1f5xA19 ARG 190 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 1f5xA19 ARG 190 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 1f5xA19 ARG 190 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1f5xA19 LEU 191 H -0.01 0.34 -0.81 -0.55 8.37 7.35 1f5xA19 LEU 191 HA 0.01 0.04 0.42 -0.75 4.35 4.07 1f5xA19 LEU 191 HB2 -0.04 -0.00 0.00 -0.04 1.64 1.56 1f5xA19 LEU 191 HB3 -0.04 0.28 0.09 -0.04 1.64 1.94 1f5xA19 LEU 191 HG 0.14 -0.03 -0.27 -0.04 1.64 1.44 1f5xA19 LEU 191 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1f5xA19 LEU 191 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 1f5xA19 ALA 192 H 0.15 0.52 -0.08 -0.55 8.40 8.45 1f5xA19 ALA 192 HA 0.27 -0.03 0.41 -0.75 4.34 4.23 1f5xA19 ALA 192 HB3 0.45 0.04 0.14 -0.04 1.41 2.01 1f5xA19 LEU 193 H 0.09 0.36 -0.26 -0.55 8.37 8.01 1f5xA19 LEU 193 HA -0.28 -0.04 0.42 -0.75 4.35 3.70 1f5xA19 LEU 193 HB2 0.01 0.25 0.12 -0.04 1.64 1.98 1f5xA19 LEU 193 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 1f5xA19 LEU 193 HG 0.15 -0.04 -0.01 -0.04 1.64 1.70 1f5xA19 LEU 193 HD13 0.10 0.02 -0.04 -0.04 0.93 0.96 1f5xA19 LEU 193 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1f5xA19 ASP 194 H -0.03 0.38 -0.26 -0.55 8.40 7.95 1f5xA19 ASP 194 HA -0.04 -0.01 0.32 -0.75 4.63 4.14 1f5xA19 ASP 194 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 1f5xA19 ASP 194 HB3 -0.01 0.12 0.09 -0.04 2.70 2.86 1f5xA19 ALA 195 H -0.14 0.40 -0.65 -0.55 8.40 7.47 1f5xA19 ALA 195 HA -0.05 0.07 0.58 -0.75 4.34 4.18 1f5xA19 ALA 195 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1f5xA19 MET 196 H -0.53 0.34 0.09 -0.55 8.47 7.82 1f5xA19 MET 196 HA -0.08 -0.01 0.48 -0.75 4.52 4.15 1f5xA19 MET 196 HB2 -0.04 -0.02 0.17 -0.04 2.15 2.22 1f5xA19 MET 196 HB3 -0.80 0.03 0.27 -0.04 2.03 1.49 1f5xA19 MET 196 HG2 0.03 -0.08 -0.01 -0.04 2.63 2.54 1f5xA19 MET 196 HG3 -0.06 0.09 -0.11 -0.04 2.56 2.44 1f5xA19 MET 196 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 1f5xA19 ARG 197 H -0.11 0.96 0.02 -0.55 8.46 8.77 1f5xA19 ARG 197 HA -0.02 -0.02 0.23 -0.75 4.34 3.78 1f5xA19 ARG 197 HB2 -0.03 0.14 -0.04 -0.04 1.90 1.93 1f5xA19 ARG 197 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1f5xA19 ARG 197 HG2 -0.04 -0.08 -0.04 -0.04 1.67 1.46 1f5xA19 ARG 197 HG3 -0.05 -0.00 -0.47 -0.04 1.67 1.11 1f5xA19 ARG 197 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1f5xA19 ARG 197 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1f5xA19 ASP 198 H -0.04 0.21 -1.01 -0.55 8.40 7.02 1f5xA19 ASP 198 HA -0.00 0.08 0.54 -0.75 4.63 4.49 1f5xA19 ASP 198 HB2 -0.01 0.08 0.11 -0.04 2.71 2.84 1f5xA19 ASP 198 HB3 -0.01 0.13 0.21 -0.04 2.70 2.99 1f5xA19 LEU 199 H 0.01 0.51 0.19 -0.55 8.37 8.53 1f5xA19 LEU 199 HA 0.04 0.02 0.43 -0.75 4.35 4.09 1f5xA19 LEU 199 HB2 0.08 0.04 0.17 -0.04 1.64 1.88 1f5xA19 LEU 199 HB3 0.11 -0.01 -0.00 -0.04 1.64 1.70 1f5xA19 LEU 199 HG 0.06 -0.02 0.03 -0.04 1.64 1.66 1f5xA19 LEU 199 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 1f5xA19 LEU 199 HD23 0.16 0.01 -0.19 -0.04 0.89 0.83 1f5xA19 ALA 200 H 0.03 0.69 -0.03 -0.55 8.40 8.54 1f5xA19 ALA 200 HA 0.04 -0.02 0.29 -0.75 4.34 3.90 1f5xA19 ALA 200 HB3 0.02 0.05 -0.03 -0.04 1.41 1.40 1f5xA19 GLN 201 H 0.02 0.33 -0.80 -0.55 8.47 7.48 1f5xA19 GLN 201 HA 0.02 0.12 0.65 -0.75 4.36 4.40 1f5xA19 GLN 201 HB2 0.01 0.19 0.08 -0.04 2.15 2.40 1f5xA19 GLN 201 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 1f5xA19 GLN 201 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1f5xA19 GLN 201 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.26 1f5xA19 GLN 201 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1f5xA19 GLN 201 HE22 0.00 -0.05 0.00 -0.04 7.69 7.60 1f5xA19 CYS 202 H 0.03 0.55 0.04 -0.55 8.50 8.57 1f5xA19 CYS 202 HA 0.02 0.18 0.87 -0.75 4.58 4.90 1f5xA19 CYS 202 HB2 0.02 0.07 0.05 -0.04 2.97 3.07 1f5xA19 CYS 202 HB3 0.04 -0.04 0.07 -0.04 2.97 2.99 1f5xA19 VAL 203 H 0.05 0.92 0.17 -0.55 8.24 8.83 1f5xA19 VAL 203 HA 0.08 0.04 0.54 -0.75 4.13 4.03 1f5xA19 VAL 203 HB 0.08 0.03 -0.06 -0.04 2.12 2.13 1f5xA19 VAL 203 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.89 1f5xA19 VAL 203 HG23 0.12 -0.04 -0.15 -0.04 0.95 0.84 1f5xA19 ASN 204 H 0.04 0.27 -0.22 -0.55 8.53 8.07 1f5xA19 ASN 204 HA 0.02 0.16 0.68 -0.75 4.76 4.87 1f5xA19 ASN 204 HB2 0.02 0.06 0.16 -0.04 2.88 3.08 1f5xA19 ASN 204 HB3 0.01 0.01 0.21 -0.04 2.79 2.99 1f5xA19 ASN 204 HD21 0.01 0.01 0.08 -0.04 7.03 7.08 1f5xA19 ASN 204 HD22 0.00 -0.03 0.05 -0.04 7.74 7.73 1f5xA19 GLU 205 H 0.03 0.27 -1.08 -0.55 8.60 7.27 1f5xA19 GLU 205 HA 0.01 0.08 0.62 -0.75 4.29 4.25 1f5xA19 GLU 205 HB2 0.02 0.09 -0.18 -0.04 2.09 1.98 1f5xA19 GLU 205 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1f5xA19 GLU 205 HG2 0.01 -0.02 0.13 -0.04 2.34 2.42 1f5xA19 GLU 205 HG3 0.01 -0.12 0.17 -0.04 2.34 2.37 1f5xA19 VAL 206 H 0.02 0.23 -0.18 -0.55 8.24 7.76 1f5xA19 VAL 206 HA 0.02 0.13 0.95 -0.75 4.13 4.47 1f5xA19 VAL 206 HB 0.03 0.09 0.18 -0.04 2.12 2.38 1f5xA19 VAL 206 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 1f5xA19 VAL 206 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 1f5xA19 LYS 207 H 0.01 0.18 0.01 -0.55 8.42 8.07 1f5xA19 LYS 207 HA 0.01 -0.04 0.27 -0.75 4.32 3.80 1f5xA19 LYS 207 HB2 0.01 0.02 -0.34 -0.04 1.87 1.52 1f5xA19 LYS 207 HB3 0.01 0.04 0.24 -0.04 1.79 2.03 1f5xA19 LYS 207 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1f5xA19 LYS 207 HG3 0.01 -0.03 0.06 -0.04 1.46 1.45 1f5xA19 LYS 207 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1f5xA19 LYS 207 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1f5xA19 LYS 207 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1f5xA19 LYS 207 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1f5xA19 ARG 208 H 0.01 -0.06 -0.53 -0.55 8.46 7.33 1f5xA19 ARG 208 HA 0.01 0.04 0.04 -0.75 4.34 3.66 1f5xA19 ARG 208 HB2 0.00 -0.09 -0.41 -0.04 1.90 1.36 1f5xA19 ARG 208 HB3 0.00 0.12 0.10 -0.04 1.80 1.99 1f5xA19 ARG 208 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 1f5xA19 ARG 208 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 1f5xA19 ARG 208 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1f5xA19 ARG 208 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12