============================================================================= 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 -0.210 -3.859 -3.062 -99.200 -91.000 TYR 25 0.840 -16.530 -16.040 -12.682 -99.200 -91.000 TYR 42 0.840 1.556 -3.196 1.021 -99.200 -91.000 HIS 52 0.900 13.252 -7.802 11.203 -99.200 -91.000 PHE 53 1.000 14.217 -5.183 3.126 -99.200 -91.000 PHE 60 1.000 26.428 -4.879 3.690 -99.200 -91.000 PHE 70 1.000 15.556 1.749 3.920 -99.200 -91.000 PHE 77 1.000 4.474 -0.819 10.093 -99.200 -91.000 HIS 80 0.900 0.427 1.009 3.447 -99.200 -91.000 HIS 82 0.900 -4.063 4.784 13.487 -99.200 -91.000 PHE 83 1.000 -7.490 1.612 5.171 -99.200 -91.000 TYR 100 0.840 -18.997 8.702 6.784 -99.200 -91.000 PHE 103 1.000 -12.224 4.291 2.703 -99.200 -91.000 TYR 106 0.840 -5.557 6.930 7.245 -99.200 -91.000 PHE 110 1.000 -6.035 7.441 2.927 -99.200 -91.000 TYR 113 0.840 -0.312 6.326 -0.524 -99.200 -91.000 TYR 116 0.840 6.610 6.537 -0.208 -99.200 -91.000 HIS 126 0.900 19.051 7.938 -5.506 -99.200 -91.000 PHE 153 1.000 6.557 -8.570 -6.759 -99.200 -91.000 TYR 169 0.840 -7.305 4.175 0.505 -99.200 -91.000 HIS 170 0.900 -9.569 7.092 -7.027 -99.200 -91.000 HIS 179 0.900 -22.471 -5.562 -7.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f5xA12 MET 1 HA -0.04 0.06 0.18 -0.75 4.52 3.97 1f5xA12 MET 1 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1f5xA12 MET 1 HB3 -0.04 -0.12 0.02 -0.04 2.03 1.86 1f5xA12 MET 1 HG2 -0.02 0.04 0.01 -0.04 2.63 2.62 1f5xA12 MET 1 HG3 -0.02 -0.00 -0.01 -0.04 2.56 2.49 1f5xA12 MET 1 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1f5xA12 LYS 2 H -0.09 0.02 0.10 -0.55 8.42 7.90 1f5xA12 LYS 2 HA -0.08 0.28 0.87 -0.75 4.32 4.64 1f5xA12 LYS 2 HB2 -0.07 -0.01 0.11 -0.04 1.87 1.86 1f5xA12 LYS 2 HB3 -0.09 -0.18 0.01 -0.04 1.79 1.48 1f5xA12 LYS 2 HG2 -0.06 0.03 0.09 -0.04 1.46 1.47 1f5xA12 LYS 2 HG3 -0.05 0.08 -0.01 -0.04 1.46 1.44 1f5xA12 LYS 2 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1f5xA12 LYS 2 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.53 1f5xA12 LYS 2 HE2 -0.04 0.03 0.02 -0.04 2.99 2.95 1f5xA12 LYS 2 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.94 1f5xA12 GLY 3 H -0.18 0.03 0.03 -0.55 8.43 7.76 1f5xA12 GLY 3 HA2 -0.36 0.13 0.31 -0.51 4.01 3.57 1f5xA12 GLY 3 HA3 -0.26 0.36 0.87 -0.51 4.01 4.47 1f5xA12 ASP 4 H -0.15 0.30 -0.30 -0.55 8.40 7.70 1f5xA12 ASP 4 HA -0.08 0.11 0.35 -0.75 4.63 4.26 1f5xA12 ASP 4 HB2 -0.08 0.09 0.08 -0.04 2.71 2.76 1f5xA12 ASP 4 HB3 -0.08 -0.05 0.05 -0.04 2.70 2.58 1f5xA12 GLU 5 H -0.12 0.09 -0.14 -0.55 8.60 7.88 1f5xA12 GLU 5 HA -0.06 0.08 0.36 -0.75 4.29 3.92 1f5xA12 GLU 5 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.07 1f5xA12 GLU 5 HB3 -0.07 0.05 -0.05 -0.04 1.99 1.87 1f5xA12 GLU 5 HG2 0.01 -0.01 0.06 -0.04 2.34 2.37 1f5xA12 GLU 5 HG3 -0.01 0.01 0.05 -0.04 2.34 2.34 1f5xA12 ILE 6 H -0.33 0.06 -0.69 -0.55 8.25 6.74 1f5xA12 ILE 6 HA -1.16 0.07 0.37 -0.75 4.18 2.70 1f5xA12 ILE 6 HB -0.73 0.17 0.18 -0.04 1.89 1.47 1f5xA12 ILE 6 HG12 -0.65 0.02 -0.02 -0.04 1.49 0.80 1f5xA12 ILE 6 HG13 -0.40 -0.34 0.04 -0.04 1.21 0.47 1f5xA12 ILE 6 HG23 -1.22 -0.00 -0.12 -0.04 0.93 -0.46 1f5xA12 ILE 6 HD13 -0.33 0.06 0.00 -0.04 0.88 0.57 1f5xA12 TYR 7 H -0.44 0.47 0.01 -0.55 8.29 7.78 1f5xA12 TYR 7 HA -0.22 0.04 0.30 -0.75 4.56 3.93 1f5xA12 TYR 7 HB2 -0.19 0.09 0.11 -0.04 3.06 3.03 1f5xA12 TYR 7 HB3 -0.16 -0.00 -0.06 -0.04 2.98 2.72 1f5xA12 TYR 7 HD2 -0.32 -0.01 -0.03 -0.04 7.15 6.75 1f5xA12 TYR 7 HE2 -1.39 -0.01 -0.10 -0.04 6.85 5.31 1f5xA12 GLU 8 H -0.02 0.31 -0.41 -0.55 8.60 7.94 1f5xA12 GLU 8 HA 0.02 0.02 0.33 -0.75 4.29 3.91 1f5xA12 GLU 8 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 1f5xA12 GLU 8 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 1f5xA12 GLU 8 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1f5xA12 GLU 8 HG3 -0.01 0.08 -0.01 -0.04 2.34 2.35 1f5xA12 ASP 9 H 0.07 0.46 0.03 -0.55 8.40 8.41 1f5xA12 ASP 9 HA 0.10 -0.07 0.43 -0.75 4.63 4.34 1f5xA12 ASP 9 HB2 0.36 0.15 0.15 -0.04 2.71 3.34 1f5xA12 ASP 9 HB3 0.25 0.03 -0.03 -0.04 2.70 2.91 1f5xA12 LEU 10 H 0.15 0.51 -0.56 -0.55 8.37 7.92 1f5xA12 LEU 10 HA 0.31 -0.05 0.27 -0.75 4.35 4.13 1f5xA12 LEU 10 HB2 0.05 0.09 -0.07 -0.04 1.64 1.67 1f5xA12 LEU 10 HB3 0.13 0.21 0.05 -0.04 1.64 1.98 1f5xA12 LEU 10 HG 0.18 0.04 -0.07 -0.04 1.64 1.74 1f5xA12 LEU 10 HD13 0.28 -0.02 -0.09 -0.04 0.93 1.05 1f5xA12 LEU 10 HD23 0.21 -0.03 -0.08 -0.04 0.89 0.95 1f5xA12 MET 11 H 0.09 0.42 -0.44 -0.55 8.47 7.99 1f5xA12 MET 11 HA 0.07 0.19 0.86 -0.75 4.52 4.88 1f5xA12 MET 11 HB2 0.06 -0.04 -0.10 -0.04 2.15 2.04 1f5xA12 MET 11 HB3 0.04 -0.04 -0.04 -0.04 2.03 1.96 1f5xA12 MET 11 HG2 0.03 -0.09 -0.01 -0.04 2.63 2.52 1f5xA12 MET 11 HG3 0.04 0.07 0.17 -0.04 2.56 2.79 1f5xA12 MET 11 HE3 0.07 0.02 -0.00 -0.04 2.10 2.14 1f5xA12 ARG 12 H 0.07 0.15 -0.13 -0.55 8.46 8.00 1f5xA12 ARG 12 HA 0.04 -0.14 0.37 -0.75 4.34 3.86 1f5xA12 ARG 12 HB2 0.04 0.07 -0.14 -0.04 1.90 1.83 1f5xA12 ARG 12 HB3 0.03 0.13 0.04 -0.04 1.80 1.96 1f5xA12 ARG 12 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.48 1f5xA12 ARG 12 HG3 0.02 -0.03 0.01 -0.04 1.67 1.62 1f5xA12 ARG 12 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1f5xA12 ARG 12 HD3 0.02 0.04 -0.04 -0.04 3.22 3.21 1f5xA12 LEU 13 H 0.02 0.05 -0.02 -0.55 8.37 7.88 1f5xA12 LEU 13 HA 0.01 -0.04 0.25 -0.75 4.35 3.81 1f5xA12 LEU 13 HB2 0.01 -0.05 -0.07 -0.04 1.64 1.48 1f5xA12 LEU 13 HB3 0.01 0.15 0.07 -0.04 1.64 1.83 1f5xA12 LEU 13 HG 0.00 -0.02 -0.01 -0.04 1.64 1.58 1f5xA12 LEU 13 HD13 0.00 0.00 -0.15 -0.04 0.93 0.75 1f5xA12 LEU 13 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1f5xA12 GLU 14 H 0.01 0.02 -0.26 -0.55 8.60 7.82 1f5xA12 GLU 14 HA 0.02 0.18 0.40 -0.75 4.29 4.13 1f5xA12 GLU 14 HB2 0.02 0.06 -0.04 -0.04 2.09 2.09 1f5xA12 GLU 14 HB3 0.01 -0.10 0.07 -0.04 1.99 1.92 1f5xA12 GLU 14 HG2 0.00 -0.08 -0.09 -0.04 2.34 2.13 1f5xA12 GLU 14 HG3 0.01 0.00 -0.33 -0.04 2.34 1.97 1f5xA12 SER 15 H 0.01 0.25 0.28 -0.55 8.46 8.45 1f5xA12 SER 15 HA 0.00 0.06 0.61 -0.75 4.49 4.41 1f5xA12 SER 15 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1f5xA12 SER 15 HB3 0.01 -0.07 0.02 -0.04 3.93 3.84 1f5xA12 VAL 16 H 0.01 0.07 0.06 -0.55 8.24 7.83 1f5xA12 VAL 16 HA 0.01 0.22 0.65 -0.75 4.13 4.25 1f5xA12 VAL 16 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 1f5xA12 VAL 16 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 1f5xA12 VAL 16 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1f5xA12 PRO 17 HA 0.01 0.02 0.32 -0.51 4.44 4.28 1f5xA12 PRO 17 HB2 0.01 -0.01 0.16 -0.04 2.28 2.41 1f5xA12 PRO 17 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 1f5xA12 PRO 17 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1f5xA12 PRO 17 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 1f5xA12 PRO 17 HD2 0.01 0.02 0.17 -0.04 3.68 3.85 1f5xA12 PRO 17 HD3 0.01 0.50 0.33 -0.04 3.65 4.45 1f5xA12 THR 18 H 0.01 0.24 0.29 -0.55 8.28 8.27 1f5xA12 THR 18 HA 0.01 0.15 0.75 -0.75 4.39 4.54 1f5xA12 THR 18 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1f5xA12 THR 18 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1f5xA12 PRO 19 HA 0.01 0.11 0.41 -0.51 4.44 4.46 1f5xA12 PRO 19 HB2 0.01 0.08 -0.02 -0.04 2.28 2.31 1f5xA12 PRO 19 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1f5xA12 PRO 19 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 1f5xA12 PRO 19 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1f5xA12 PRO 19 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1f5xA12 PRO 19 HD3 0.01 0.17 0.13 -0.04 3.65 3.92 1f5xA12 PRO 20 HA 0.01 0.08 0.38 -0.51 4.44 4.40 1f5xA12 PRO 20 HB2 0.01 0.03 0.21 -0.04 2.28 2.49 1f5xA12 PRO 20 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1f5xA12 PRO 20 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1f5xA12 PRO 20 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1f5xA12 PRO 20 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1f5xA12 PRO 20 HD3 0.01 0.14 0.19 -0.04 3.65 3.94 1f5xA12 LYS 21 H 0.01 0.39 0.40 -0.55 8.42 8.67 1f5xA12 LYS 21 HA 0.01 0.08 0.59 -0.75 4.32 4.25 1f5xA12 LYS 21 HB2 0.01 -0.02 -0.11 -0.04 1.87 1.70 1f5xA12 LYS 21 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.66 1f5xA12 LYS 21 HG2 0.01 0.17 0.15 -0.04 1.46 1.75 1f5xA12 LYS 21 HG3 0.01 -0.07 -0.46 -0.04 1.46 0.90 1f5xA12 LYS 21 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1f5xA12 LYS 21 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1f5xA12 LYS 21 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 1f5xA12 LYS 21 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1f5xA12 MET 22 H 0.01 0.22 0.15 -0.55 8.47 8.31 1f5xA12 MET 22 HA 0.02 0.12 0.59 -0.75 4.52 4.50 1f5xA12 MET 22 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 1f5xA12 MET 22 HB3 0.02 0.01 -0.02 -0.04 2.03 2.00 1f5xA12 MET 22 HG2 0.02 -0.06 0.07 -0.04 2.63 2.62 1f5xA12 MET 22 HG3 0.01 0.02 -0.02 -0.04 2.56 2.54 1f5xA12 MET 22 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1f5xA12 THR 23 H 0.04 0.16 0.18 -0.55 8.28 8.11 1f5xA12 THR 23 HA 0.04 0.26 0.88 -0.75 4.39 4.82 1f5xA12 THR 23 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 1f5xA12 THR 23 HG23 0.11 -0.03 0.05 -0.04 1.22 1.30 1f5xA12 GLU 24 H 0.05 0.27 0.15 -0.55 8.60 8.52 1f5xA12 GLU 24 HA 0.02 0.10 0.40 -0.75 4.29 4.06 1f5xA12 GLU 24 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1f5xA12 GLU 24 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 1f5xA12 GLU 24 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1f5xA12 GLU 24 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 1f5xA12 TYR 25 H 0.15 0.09 -0.27 -0.55 8.29 7.71 1f5xA12 TYR 25 HA 0.01 0.12 0.39 -0.75 4.56 4.32 1f5xA12 TYR 25 HB2 0.01 -0.02 0.07 -0.04 3.06 3.08 1f5xA12 TYR 25 HB3 0.01 0.05 -0.08 -0.04 2.98 2.92 1f5xA12 TYR 25 HD2 0.01 -0.02 0.06 -0.04 7.15 7.17 1f5xA12 TYR 25 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 1f5xA12 ASP 26 H 0.12 0.44 -0.50 -0.55 8.40 7.91 1f5xA12 ASP 26 HA 0.11 0.11 0.54 -0.75 4.63 4.64 1f5xA12 ASP 26 HB2 0.06 -0.07 0.16 -0.04 2.71 2.82 1f5xA12 ASP 26 HB3 0.05 0.07 0.06 -0.04 2.70 2.84 1f5xA12 LYS 27 H 0.05 0.57 -0.45 -0.55 8.42 8.04 1f5xA12 LYS 27 HA 0.03 -0.02 0.30 -0.75 4.32 3.86 1f5xA12 LYS 27 HB2 0.00 -0.03 0.02 -0.04 1.87 1.83 1f5xA12 LYS 27 HB3 0.00 0.13 0.18 -0.04 1.79 2.06 1f5xA12 LYS 27 HG2 -0.02 0.13 0.05 -0.04 1.46 1.58 1f5xA12 LYS 27 HG3 0.01 -0.03 -0.20 -0.04 1.46 1.20 1f5xA12 LYS 27 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 1f5xA12 LYS 27 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 1f5xA12 LYS 27 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1f5xA12 LYS 27 HE3 -0.10 0.00 -0.06 -0.04 2.99 2.79 1f5xA12 ARG 28 H 0.07 0.21 -0.69 -0.55 8.46 7.50 1f5xA12 ARG 28 HA 0.05 0.06 0.36 -0.75 4.34 4.05 1f5xA12 ARG 28 HB2 0.11 0.02 0.04 -0.04 1.90 2.03 1f5xA12 ARG 28 HB3 0.09 0.02 0.04 -0.04 1.80 1.91 1f5xA12 ARG 28 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1f5xA12 ARG 28 HG3 0.10 0.04 0.04 -0.04 1.67 1.80 1f5xA12 ARG 28 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 1f5xA12 ARG 28 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1f5xA12 CYS 29 H 0.07 0.85 -0.08 -0.55 8.50 8.79 1f5xA12 CYS 29 HA 0.07 0.14 0.62 -0.75 4.58 4.65 1f5xA12 CYS 29 HB2 0.03 -0.01 0.12 -0.04 2.97 3.07 1f5xA12 CYS 29 HB3 0.02 0.02 0.06 -0.04 2.97 3.03 1f5xA12 CYS 30 H 0.04 0.29 -0.17 -0.55 8.50 8.11 1f5xA12 CYS 30 HA 0.03 0.05 0.43 -0.75 4.58 4.34 1f5xA12 CYS 30 HB2 0.02 -0.04 0.04 -0.04 2.97 2.95 1f5xA12 CYS 30 HB3 0.02 0.00 -0.00 -0.04 2.97 2.95 1f5xA12 CYS 31 H 0.04 0.26 -0.86 -0.55 8.50 7.39 1f5xA12 CYS 31 HA 0.03 0.05 0.26 -0.75 4.58 4.16 1f5xA12 CYS 31 HB2 0.05 0.34 0.03 -0.04 2.97 3.35 1f5xA12 CYS 31 HB3 0.05 -0.06 -0.06 -0.04 2.97 2.86 1f5xA12 LEU 32 H 0.06 0.24 -0.31 -0.55 8.37 7.81 1f5xA12 LEU 32 HA 0.10 0.06 0.39 -0.75 4.35 4.14 1f5xA12 LEU 32 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 1f5xA12 LEU 32 HB3 0.06 0.00 0.10 -0.04 1.64 1.76 1f5xA12 LEU 32 HG 0.08 -0.01 -0.04 -0.04 1.64 1.63 1f5xA12 LEU 32 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.68 1f5xA12 LEU 32 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 1f5xA12 ARG 33 H 0.04 0.16 -0.05 -0.55 8.46 8.06 1f5xA12 ARG 33 HA 0.03 -0.00 0.37 -0.75 4.34 3.99 1f5xA12 ARG 33 HB2 0.03 0.09 0.16 -0.04 1.90 2.13 1f5xA12 ARG 33 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 1f5xA12 ARG 33 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 1f5xA12 ARG 33 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1f5xA12 ARG 33 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1f5xA12 ARG 33 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1f5xA12 GLU 34 H 0.03 0.60 -0.61 -0.55 8.60 8.08 1f5xA12 GLU 34 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 1f5xA12 GLU 34 HB2 0.01 0.02 -0.14 -0.04 2.09 1.94 1f5xA12 GLU 34 HB3 0.01 0.17 0.02 -0.04 1.99 2.14 1f5xA12 GLU 34 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.22 1f5xA12 GLU 34 HG3 -0.02 -0.10 -0.03 -0.04 2.34 2.15 1f5xA12 ILE 35 H 0.06 0.56 -0.05 -0.55 8.25 8.27 1f5xA12 ILE 35 HA 0.04 0.01 0.35 -0.75 4.18 3.83 1f5xA12 ILE 35 HB 0.18 0.09 0.14 -0.04 1.89 2.27 1f5xA12 ILE 35 HG12 0.06 -0.03 0.01 -0.04 1.49 1.48 1f5xA12 ILE 35 HG13 0.08 0.30 0.19 -0.04 1.21 1.75 1f5xA12 ILE 35 HG23 0.36 -0.03 -0.08 -0.04 0.93 1.14 1f5xA12 ILE 35 HD13 0.18 -0.03 -0.05 -0.04 0.88 0.93 1f5xA12 GLN 36 H 0.07 0.32 -0.33 -0.55 8.47 7.99 1f5xA12 GLN 36 HA 0.10 0.08 0.63 -0.75 4.36 4.42 1f5xA12 GLN 36 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1f5xA12 GLN 36 HB3 0.03 0.12 0.09 -0.04 2.02 2.21 1f5xA12 GLN 36 HG2 0.01 -0.01 -0.09 -0.04 2.40 2.26 1f5xA12 GLN 36 HG3 -0.04 -0.07 0.02 -0.04 2.39 2.26 1f5xA12 GLN 36 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.77 1f5xA12 GLN 36 HE22 -0.02 0.05 -0.06 -0.04 7.69 7.62 1f5xA12 GLN 37 H 0.04 0.60 0.04 -0.55 8.47 8.60 1f5xA12 GLN 37 HA 0.03 0.02 0.46 -0.75 4.36 4.12 1f5xA12 GLN 37 HB2 0.02 0.18 0.24 -0.04 2.15 2.55 1f5xA12 GLN 37 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 1f5xA12 GLN 37 HG2 0.02 -0.04 0.06 -0.04 2.40 2.39 1f5xA12 GLN 37 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 1f5xA12 GLN 37 HE21 0.02 -0.03 0.04 -0.04 6.97 6.96 1f5xA12 GLN 37 HE22 0.02 0.01 0.03 -0.04 7.69 7.72 1f5xA12 THR 38 H 0.00 0.73 0.05 -0.55 8.28 8.52 1f5xA12 THR 38 HA -0.02 0.04 0.37 -0.75 4.39 4.02 1f5xA12 THR 38 HB -0.09 0.13 0.02 -0.04 4.32 4.33 1f5xA12 THR 38 HG23 -0.31 -0.03 -0.07 -0.04 1.22 0.78 1f5xA12 GLU 39 H 0.05 0.20 -0.68 -0.55 8.60 7.63 1f5xA12 GLU 39 HA 0.15 0.01 0.44 -0.75 4.29 4.14 1f5xA12 GLU 39 HB2 0.18 0.17 0.27 -0.04 2.09 2.66 1f5xA12 GLU 39 HB3 0.25 -0.07 0.00 -0.04 1.99 2.13 1f5xA12 GLU 39 HG2 0.08 -0.06 0.02 -0.04 2.34 2.34 1f5xA12 GLU 39 HG3 0.37 0.03 0.08 -0.04 2.34 2.78 1f5xA12 GLU 40 H 0.07 0.63 -0.10 -0.55 8.60 8.65 1f5xA12 GLU 40 HA 0.07 -0.03 0.38 -0.75 4.29 3.96 1f5xA12 GLU 40 HB2 0.05 0.21 0.29 -0.04 2.09 2.59 1f5xA12 GLU 40 HB3 0.05 -0.03 0.02 -0.04 1.99 1.98 1f5xA12 GLU 40 HG2 0.04 -0.08 0.07 -0.04 2.34 2.33 1f5xA12 GLU 40 HG3 0.03 0.17 0.07 -0.04 2.34 2.57 1f5xA12 LYS 41 H 0.06 0.42 -0.07 -0.55 8.42 8.28 1f5xA12 LYS 41 HA 0.07 0.04 0.41 -0.75 4.32 4.09 1f5xA12 LYS 41 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 1f5xA12 LYS 41 HB3 0.08 0.05 -0.05 -0.04 1.79 1.83 1f5xA12 LYS 41 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 1f5xA12 LYS 41 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 1f5xA12 LYS 41 HD2 0.05 0.06 0.02 -0.04 1.69 1.78 1f5xA12 LYS 41 HD3 0.07 -0.02 0.05 -0.04 1.68 1.73 1f5xA12 LYS 41 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1f5xA12 LYS 41 HE3 0.04 0.00 0.01 -0.04 2.99 3.01 1f5xA12 TYR 42 H 0.15 0.43 -0.17 -0.55 8.29 8.15 1f5xA12 TYR 42 HA 0.05 0.02 0.33 -0.75 4.56 4.20 1f5xA12 TYR 42 HB2 -0.11 0.07 0.13 -0.04 3.06 3.11 1f5xA12 TYR 42 HB3 -0.06 0.08 0.18 -0.04 2.98 3.13 1f5xA12 TYR 42 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1f5xA12 TYR 42 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.75 1f5xA12 THR 43 H 0.06 0.76 -0.33 -0.55 8.28 8.22 1f5xA12 THR 43 HA -0.19 -0.10 0.41 -0.75 4.39 3.76 1f5xA12 THR 43 HB 0.08 0.29 0.16 -0.04 4.32 4.81 1f5xA12 THR 43 HG23 0.17 -0.06 -0.03 -0.04 1.22 1.25 1f5xA12 ASP 44 H 0.06 0.53 -0.20 -0.55 8.40 8.24 1f5xA12 ASP 44 HA 0.08 -0.06 0.41 -0.75 4.63 4.31 1f5xA12 ASP 44 HB2 0.07 0.06 0.25 -0.04 2.71 3.05 1f5xA12 ASP 44 HB3 0.06 0.07 0.07 -0.04 2.70 2.86 1f5xA12 THR 45 H 0.01 0.47 -0.44 -0.55 8.28 7.78 1f5xA12 THR 45 HA 0.03 0.09 0.73 -0.75 4.39 4.49 1f5xA12 THR 45 HB 0.15 0.16 0.11 -0.04 4.32 4.69 1f5xA12 THR 45 HG23 0.12 -0.04 -0.07 -0.04 1.22 1.19 1f5xA12 LEU 46 H -0.21 0.45 0.04 -0.55 8.37 8.10 1f5xA12 LEU 46 HA -0.25 0.00 0.39 -0.75 4.35 3.74 1f5xA12 LEU 46 HB2 -0.66 0.06 0.10 -0.04 1.64 1.10 1f5xA12 LEU 46 HB3 0.12 0.05 0.20 -0.04 1.64 1.97 1f5xA12 LEU 46 HG -0.06 -0.04 0.01 -0.04 1.64 1.51 1f5xA12 LEU 46 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 1f5xA12 LEU 46 HD23 -0.87 -0.00 -0.05 -0.04 0.89 -0.08 1f5xA12 GLY 47 H -0.31 0.59 -0.08 -0.55 8.43 8.09 1f5xA12 GLY 47 HA2 -1.58 0.07 0.54 -0.51 4.01 2.53 1f5xA12 GLY 47 HA3 -1.83 0.09 0.29 -0.51 4.01 2.05 1f5xA12 SER 48 H -0.21 0.30 -0.37 -0.55 8.46 7.63 1f5xA12 SER 48 HA -0.09 -0.07 0.36 -0.75 4.49 3.93 1f5xA12 SER 48 HB2 0.04 0.16 0.16 -0.04 3.95 4.28 1f5xA12 SER 48 HB3 0.16 -0.01 0.03 -0.04 3.93 4.07 1f5xA12 ILE 49 H -0.14 0.31 -0.83 -0.55 8.25 7.05 1f5xA12 ILE 49 HA 0.10 0.08 0.31 -0.75 4.18 3.92 1f5xA12 ILE 49 HB -0.10 0.11 -0.03 -0.04 1.89 1.83 1f5xA12 ILE 49 HG12 -0.19 -0.10 -0.02 -0.04 1.49 1.14 1f5xA12 ILE 49 HG13 -0.08 0.36 0.05 -0.04 1.21 1.50 1f5xA12 ILE 49 HG23 -0.08 -0.04 0.01 -0.04 0.93 0.77 1f5xA12 ILE 49 HD13 -0.03 -0.04 0.00 -0.04 0.88 0.78 1f5xA12 GLN 50 H -0.25 0.71 -0.30 -0.55 8.47 8.08 1f5xA12 GLN 50 HA -0.23 0.05 0.55 -0.75 4.36 3.97 1f5xA12 GLN 50 HB2 -0.17 -0.03 -0.06 -0.04 2.15 1.84 1f5xA12 GLN 50 HB3 -0.31 0.15 0.18 -0.04 2.02 2.00 1f5xA12 GLN 50 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1f5xA12 GLN 50 HG3 -0.11 0.01 -0.24 -0.04 2.39 2.02 1f5xA12 GLN 50 HE21 -0.06 0.02 -0.12 -0.04 6.97 6.77 1f5xA12 GLN 50 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.59 1f5xA12 GLN 51 H -0.24 0.36 -0.01 -0.55 8.47 8.04 1f5xA12 GLN 51 HA -0.16 0.12 0.63 -0.75 4.36 4.19 1f5xA12 GLN 51 HB2 -0.35 0.05 0.12 -0.04 2.15 1.93 1f5xA12 GLN 51 HB3 -0.75 0.04 0.05 -0.04 2.02 1.33 1f5xA12 GLN 51 HG2 -0.20 0.01 0.01 -0.04 2.40 2.18 1f5xA12 GLN 51 HG3 -0.14 -0.01 0.01 -0.04 2.39 2.21 1f5xA12 GLN 51 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 1f5xA12 GLN 51 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1f5xA12 HIS 52 H -0.33 0.19 0.06 -0.55 8.41 7.79 1f5xA12 HIS 52 HA -0.08 0.06 0.64 -0.75 4.63 4.49 1f5xA12 HIS 52 HB2 -0.06 0.11 0.29 -0.04 3.26 3.56 1f5xA12 HIS 52 HB3 -0.15 0.02 0.18 -0.04 3.20 3.21 1f5xA12 HIS 52 HD2 -0.03 0.06 0.08 -0.04 6.97 7.03 1f5xA12 HIS 52 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1f5xA12 PHE 53 H 0.00 0.21 -0.19 -0.55 8.34 7.81 1f5xA12 PHE 53 HA 0.05 -0.05 0.31 -0.75 4.62 4.18 1f5xA12 PHE 53 HB2 -0.09 0.11 -0.44 -0.04 3.15 2.70 1f5xA12 PHE 53 HB3 -0.11 0.05 -0.05 -0.04 3.06 2.91 1f5xA12 PHE 53 HD2 0.10 0.03 -0.05 -0.04 7.28 7.32 1f5xA12 PHE 53 HE2 0.07 -0.06 0.00 -0.04 7.38 7.35 1f5xA12 PHE 53 HZ 0.05 -0.10 -0.01 -0.04 7.32 7.22 1f5xA12 MET 54 H -0.14 0.19 -0.26 -0.55 8.47 7.71 1f5xA12 MET 54 HA -0.76 0.11 0.72 -0.75 4.52 3.83 1f5xA12 MET 54 HB2 -0.46 0.10 0.27 -0.04 2.15 2.02 1f5xA12 MET 54 HB3 -0.19 0.13 0.16 -0.04 2.03 2.08 1f5xA12 MET 54 HG2 -0.23 -0.03 0.11 -0.04 2.63 2.44 1f5xA12 MET 54 HG3 -0.44 -0.08 0.04 -0.04 2.56 2.04 1f5xA12 MET 54 HE3 0.03 -0.03 -0.00 -0.04 2.10 2.06 1f5xA12 LYS 55 H -0.05 0.18 0.13 -0.55 8.42 8.13 1f5xA12 LYS 55 HA 0.02 0.15 0.68 -0.75 4.32 4.42 1f5xA12 LYS 55 HB2 -0.02 0.20 0.27 -0.04 1.87 2.29 1f5xA12 LYS 55 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 1f5xA12 LYS 55 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 1f5xA12 LYS 55 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1f5xA12 LYS 55 HD2 -0.04 0.04 0.06 -0.04 1.69 1.71 1f5xA12 LYS 55 HD3 -0.02 0.00 0.06 -0.04 1.68 1.68 1f5xA12 LYS 55 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1f5xA12 LYS 55 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1f5xA12 PRO 56 HA 0.07 0.12 0.34 -0.51 4.44 4.46 1f5xA12 PRO 56 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 1f5xA12 PRO 56 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 1f5xA12 PRO 56 HG2 -0.04 0.05 -0.07 -0.04 2.03 1.94 1f5xA12 PRO 56 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 1f5xA12 PRO 56 HD2 0.03 -0.16 -0.05 -0.04 3.68 3.45 1f5xA12 PRO 56 HD3 0.02 0.34 0.32 -0.04 3.65 4.29 1f5xA12 LEU 57 H 0.17 0.21 -0.35 -0.55 8.37 7.85 1f5xA12 LEU 57 HA 0.25 0.01 0.28 -0.75 4.35 4.14 1f5xA12 LEU 57 HB2 0.45 0.21 0.14 -0.04 1.64 2.40 1f5xA12 LEU 57 HB3 0.49 0.09 -0.02 -0.04 1.64 2.15 1f5xA12 LEU 57 HG 0.24 0.01 -0.01 -0.04 1.64 1.84 1f5xA12 LEU 57 HD13 0.17 -0.02 0.06 -0.04 0.93 1.10 1f5xA12 LEU 57 HD23 0.28 -0.00 0.02 -0.04 0.89 1.15 1f5xA12 GLN 58 H 0.17 0.17 -0.82 -0.55 8.47 7.44 1f5xA12 GLN 58 HA 0.13 0.04 0.30 -0.75 4.36 4.08 1f5xA12 GLN 58 HB2 0.11 0.16 0.16 -0.04 2.15 2.54 1f5xA12 GLN 58 HB3 0.06 0.21 0.06 -0.04 2.02 2.31 1f5xA12 GLN 58 HG2 0.07 -0.03 0.14 -0.04 2.40 2.54 1f5xA12 GLN 58 HG3 0.06 -0.03 0.07 -0.04 2.39 2.46 1f5xA12 GLN 58 HE21 0.03 -0.04 0.07 -0.04 6.97 6.98 1f5xA12 GLN 58 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1f5xA12 ARG 59 H 0.12 0.56 -0.66 -0.55 8.46 7.93 1f5xA12 ARG 59 HA -0.08 0.09 0.58 -0.75 4.34 4.18 1f5xA12 ARG 59 HB2 0.03 0.26 0.15 -0.04 1.90 2.30 1f5xA12 ARG 59 HB3 -0.27 -0.08 0.19 -0.04 1.80 1.60 1f5xA12 ARG 59 HG2 -0.08 -0.04 0.03 -0.04 1.67 1.54 1f5xA12 ARG 59 HG3 -0.02 0.01 -0.08 -0.04 1.67 1.54 1f5xA12 ARG 59 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1f5xA12 ARG 59 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1f5xA12 PHE 60 H 0.13 0.31 -0.57 -0.55 8.34 7.66 1f5xA12 PHE 60 HA 0.02 0.08 0.62 -0.75 4.62 4.59 1f5xA12 PHE 60 HB2 0.04 0.05 -0.01 -0.04 3.15 3.19 1f5xA12 PHE 60 HB3 0.03 -0.14 -0.11 -0.04 3.06 2.80 1f5xA12 PHE 60 HD2 0.02 -0.07 -0.19 -0.04 7.28 7.00 1f5xA12 PHE 60 HE2 0.01 -0.07 -0.04 -0.04 7.38 7.23 1f5xA12 PHE 60 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.22 1f5xA12 LEU 61 H 0.20 0.54 0.18 -0.55 8.37 8.75 1f5xA12 LEU 61 HA 0.07 0.05 0.66 -0.75 4.35 4.37 1f5xA12 LEU 61 HB2 0.09 -0.01 0.06 -0.04 1.64 1.74 1f5xA12 LEU 61 HB3 0.08 0.04 -0.05 -0.04 1.64 1.66 1f5xA12 LEU 61 HG -0.03 0.00 -0.06 -0.04 1.64 1.51 1f5xA12 LEU 61 HD13 -0.02 -0.04 -0.17 -0.04 0.93 0.67 1f5xA12 LEU 61 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 1f5xA12 LYS 62 H 0.02 0.08 0.17 -0.55 8.42 8.13 1f5xA12 LYS 62 HA 0.02 0.22 0.42 -0.75 4.32 4.23 1f5xA12 LYS 62 HB2 -0.01 -0.07 0.21 -0.04 1.87 1.96 1f5xA12 LYS 62 HB3 0.00 -0.12 0.10 -0.04 1.79 1.73 1f5xA12 LYS 62 HG2 -0.00 0.01 0.08 -0.04 1.46 1.51 1f5xA12 LYS 62 HG3 0.01 0.11 0.08 -0.04 1.46 1.62 1f5xA12 LYS 62 HD2 0.01 -0.04 0.15 -0.04 1.69 1.77 1f5xA12 LYS 62 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.70 1f5xA12 LYS 62 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1f5xA12 LYS 62 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 1f5xA12 PRO 63 HA 0.05 0.12 0.38 -0.51 4.44 4.49 1f5xA12 PRO 63 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 1f5xA12 PRO 63 HB3 0.04 0.07 0.14 -0.04 2.02 2.22 1f5xA12 PRO 63 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1f5xA12 PRO 63 HG3 0.03 0.15 0.15 -0.04 2.03 2.32 1f5xA12 PRO 63 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1f5xA12 PRO 63 HD3 0.02 0.27 0.26 -0.04 3.65 4.15 1f5xA12 GLN 64 H 0.01 0.05 -0.45 -0.55 8.47 7.54 1f5xA12 GLN 64 HA 0.02 0.14 0.45 -0.75 4.36 4.22 1f5xA12 GLN 64 HB2 -0.01 -0.10 0.12 -0.04 2.15 2.11 1f5xA12 GLN 64 HB3 -0.00 0.07 0.00 -0.04 2.02 2.05 1f5xA12 GLN 64 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1f5xA12 GLN 64 HG3 0.01 -0.04 0.03 -0.04 2.39 2.34 1f5xA12 GLN 64 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 1f5xA12 GLN 64 HE22 -0.00 0.04 0.03 -0.04 7.69 7.72 1f5xA12 ASP 65 H -0.02 0.10 -0.01 -0.55 8.40 7.93 1f5xA12 ASP 65 HA -0.04 0.13 0.49 -0.75 4.63 4.46 1f5xA12 ASP 65 HB2 -0.11 0.03 0.11 -0.04 2.71 2.69 1f5xA12 ASP 65 HB3 -0.07 0.02 0.07 -0.04 2.70 2.68 1f5xA12 MET 66 H 0.00 0.56 -0.30 -0.55 8.47 8.19 1f5xA12 MET 66 HA -0.07 -0.02 0.28 -0.75 4.52 3.96 1f5xA12 MET 66 HB2 0.07 0.19 -0.23 -0.04 2.15 2.14 1f5xA12 MET 66 HB3 0.09 0.09 -0.00 -0.04 2.03 2.17 1f5xA12 MET 66 HG2 0.36 -0.06 -0.07 -0.04 2.63 2.82 1f5xA12 MET 66 HG3 0.23 -0.04 -0.13 -0.04 2.56 2.57 1f5xA12 MET 66 HE3 0.23 0.01 0.03 -0.04 2.10 2.33 1f5xA12 GLU 67 H 0.05 0.38 -0.47 -0.55 8.60 8.01 1f5xA12 GLU 67 HA 0.15 0.04 0.45 -0.75 4.29 4.18 1f5xA12 GLU 67 HB2 0.05 0.24 0.17 -0.04 2.09 2.51 1f5xA12 GLU 67 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1f5xA12 GLU 67 HG2 0.10 -0.04 0.09 -0.04 2.34 2.45 1f5xA12 GLU 67 HG3 0.06 0.06 0.10 -0.04 2.34 2.52 1f5xA12 THR 68 H 0.01 0.39 -0.35 -0.55 8.28 7.78 1f5xA12 THR 68 HA 0.04 0.07 0.64 -0.75 4.39 4.39 1f5xA12 THR 68 HB 0.08 0.08 0.11 -0.04 4.32 4.54 1f5xA12 THR 68 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.25 1f5xA12 ILE 69 H -0.13 0.47 -0.03 -0.55 8.25 8.00 1f5xA12 ILE 69 HA -0.18 -0.01 0.34 -0.75 4.18 3.58 1f5xA12 ILE 69 HB -1.00 0.17 0.09 -0.04 1.89 1.10 1f5xA12 ILE 69 HG12 -0.16 0.25 -0.10 -0.04 1.49 1.43 1f5xA12 ILE 69 HG13 -0.20 -0.06 -0.07 -0.04 1.21 0.84 1f5xA12 ILE 69 HG23 -0.54 -0.02 -0.03 -0.04 0.93 0.29 1f5xA12 ILE 69 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.71 1f5xA12 PHE 70 H -0.13 0.14 -0.57 -0.55 8.34 7.24 1f5xA12 PHE 70 HA 0.06 0.16 0.90 -0.75 4.62 4.99 1f5xA12 PHE 70 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 1f5xA12 PHE 70 HB3 0.06 -0.10 -0.02 -0.04 3.06 2.96 1f5xA12 PHE 70 HD2 0.02 0.01 -0.04 -0.04 7.28 7.24 1f5xA12 PHE 70 HE2 0.06 -0.04 -0.02 -0.04 7.38 7.34 1f5xA12 PHE 70 HZ 0.15 0.06 0.08 -0.04 7.32 7.57 1f5xA12 VAL 71 H 0.18 0.28 -0.02 -0.55 8.24 8.13 1f5xA12 VAL 71 HA 0.13 0.24 0.52 -0.75 4.13 4.26 1f5xA12 VAL 71 HB 0.34 0.10 0.44 -0.04 2.12 2.95 1f5xA12 VAL 71 HG13 0.20 -0.00 0.03 -0.04 0.97 1.15 1f5xA12 VAL 71 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.72 1f5xA12 ASN 72 H 0.29 0.30 0.20 -0.55 8.53 8.77 1f5xA12 ASN 72 HA 0.10 0.24 0.94 -0.75 4.76 5.29 1f5xA12 ASN 72 HB2 0.10 0.07 0.11 -0.04 2.88 3.13 1f5xA12 ASN 72 HB3 0.05 -0.15 0.23 -0.04 2.79 2.88 1f5xA12 ASN 72 HD21 0.06 -0.13 0.09 -0.04 7.03 7.01 1f5xA12 ASN 72 HD22 0.06 0.06 0.01 -0.04 7.74 7.82 1f5xA12 ILE 73 H 0.17 0.30 -0.37 -0.55 8.25 7.80 1f5xA12 ILE 73 HA 0.06 0.07 0.31 -0.75 4.18 3.87 1f5xA12 ILE 73 HB 0.03 0.00 -0.09 -0.04 1.89 1.79 1f5xA12 ILE 73 HG12 0.27 0.12 -0.02 -0.04 1.49 1.82 1f5xA12 ILE 73 HG13 0.21 0.04 -0.00 -0.04 1.21 1.42 1f5xA12 ILE 73 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 1f5xA12 ILE 73 HD13 0.21 -0.00 0.05 -0.04 0.88 1.10 1f5xA12 GLU 74 H 0.06 0.12 -0.39 -0.55 8.60 7.84 1f5xA12 GLU 74 HA 0.08 0.10 0.37 -0.75 4.29 4.09 1f5xA12 GLU 74 HB2 0.03 0.05 0.06 -0.04 2.09 2.18 1f5xA12 GLU 74 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 1f5xA12 GLU 74 HG2 0.07 -0.00 0.02 -0.04 2.34 2.38 1f5xA12 GLU 74 HG3 0.03 0.04 -0.01 -0.04 2.34 2.35 1f5xA12 GLU 75 H 0.05 0.13 -0.11 -0.55 8.60 8.12 1f5xA12 GLU 75 HA 0.03 0.11 0.54 -0.75 4.29 4.22 1f5xA12 GLU 75 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1f5xA12 GLU 75 HB3 0.03 0.05 0.14 -0.04 1.99 2.16 1f5xA12 GLU 75 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.13 1f5xA12 GLU 75 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1f5xA12 LEU 76 H 0.03 0.85 -0.02 -0.55 8.37 8.69 1f5xA12 LEU 76 HA -0.05 0.01 0.43 -0.75 4.35 3.99 1f5xA12 LEU 76 HB2 -0.17 0.02 -0.01 -0.04 1.64 1.43 1f5xA12 LEU 76 HB3 -0.05 0.05 -0.03 -0.04 1.64 1.56 1f5xA12 LEU 76 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 1f5xA12 LEU 76 HD13 -0.30 -0.03 0.01 -0.04 0.93 0.57 1f5xA12 LEU 76 HD23 -0.93 0.00 -0.08 -0.04 0.89 -0.15 1f5xA12 PHE 77 H 0.18 0.43 -0.49 -0.55 8.34 7.91 1f5xA12 PHE 77 HA 0.04 0.01 0.33 -0.75 4.62 4.25 1f5xA12 PHE 77 HB2 -0.02 0.15 0.09 -0.04 3.15 3.33 1f5xA12 PHE 77 HB3 -0.00 0.21 0.12 -0.04 3.06 3.35 1f5xA12 PHE 77 HD2 -0.03 0.02 0.00 -0.04 7.28 7.23 1f5xA12 PHE 77 HE2 -0.03 0.08 0.04 -0.04 7.38 7.43 1f5xA12 PHE 77 HZ -0.01 0.05 0.00 -0.04 7.32 7.33 1f5xA12 SER 78 H 0.04 0.36 -0.56 -0.55 8.46 7.76 1f5xA12 SER 78 HA -0.22 0.04 0.55 -0.75 4.49 4.11 1f5xA12 SER 78 HB2 -0.07 0.05 0.12 -0.04 3.95 4.00 1f5xA12 SER 78 HB3 -0.00 0.17 0.14 -0.04 3.93 4.20 1f5xA12 VAL 79 H 0.06 0.31 -0.09 -0.55 8.24 7.97 1f5xA12 VAL 79 HA 0.37 0.02 0.33 -0.75 4.13 4.09 1f5xA12 VAL 79 HB -0.12 0.18 0.06 -0.04 2.12 2.20 1f5xA12 VAL 79 HG13 -0.09 -0.01 -0.07 -0.04 0.97 0.77 1f5xA12 VAL 79 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 1f5xA12 HIS 80 H 0.11 0.18 -0.80 -0.55 8.41 7.35 1f5xA12 HIS 80 HA 0.09 0.13 0.71 -0.75 4.63 4.81 1f5xA12 HIS 80 HB2 0.04 0.09 0.11 -0.04 3.26 3.46 1f5xA12 HIS 80 HB3 0.01 0.01 -0.01 -0.04 3.20 3.17 1f5xA12 HIS 80 HD2 0.11 0.00 -0.01 -0.04 6.97 7.03 1f5xA12 HIS 80 HE1 0.21 -0.04 -0.05 -0.04 7.75 7.83 1f5xA12 THR 81 H -0.04 0.50 0.13 -0.55 8.28 8.33 1f5xA12 THR 81 HA 0.04 0.06 0.45 -0.75 4.39 4.17 1f5xA12 THR 81 HB -0.37 -0.02 0.18 -0.04 4.32 4.07 1f5xA12 THR 81 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.02 1f5xA12 HIS 82 H 0.11 0.66 0.07 -0.55 8.41 8.71 1f5xA12 HIS 82 HA 0.02 0.02 0.39 -0.75 4.63 4.30 1f5xA12 HIS 82 HB2 0.02 -0.05 0.09 -0.04 3.26 3.28 1f5xA12 HIS 82 HB3 0.21 0.02 -0.09 -0.04 3.20 3.29 1f5xA12 HIS 82 HD2 -0.08 -0.01 -0.09 -0.04 6.97 6.74 1f5xA12 HIS 82 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 1f5xA12 PHE 83 H 0.35 0.22 -0.65 -0.55 8.34 7.71 1f5xA12 PHE 83 HA 0.27 0.02 0.34 -0.75 4.62 4.50 1f5xA12 PHE 83 HB2 -0.05 0.30 0.22 -0.04 3.15 3.58 1f5xA12 PHE 83 HB3 0.07 0.20 0.21 -0.04 3.06 3.50 1f5xA12 PHE 83 HD2 0.10 0.04 0.03 -0.04 7.28 7.40 1f5xA12 PHE 83 HE2 0.30 0.04 -0.09 -0.04 7.38 7.59 1f5xA12 PHE 83 HZ 0.66 -0.03 -0.09 -0.04 7.32 7.81 1f5xA12 LEU 84 H 0.15 0.48 -0.05 -0.55 8.37 8.40 1f5xA12 LEU 84 HA -0.36 -0.05 0.41 -0.75 4.35 3.60 1f5xA12 LEU 84 HB2 0.02 0.17 0.09 -0.04 1.64 1.89 1f5xA12 LEU 84 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1f5xA12 LEU 84 HG 0.07 -0.06 0.08 -0.04 1.64 1.69 1f5xA12 LEU 84 HD13 0.22 0.04 -0.04 -0.04 0.93 1.11 1f5xA12 LEU 84 HD23 0.06 -0.01 0.05 -0.04 0.89 0.94 1f5xA12 LYS 85 H -0.02 0.35 -0.62 -0.55 8.42 7.57 1f5xA12 LYS 85 HA -0.04 -0.01 0.34 -0.75 4.32 3.85 1f5xA12 LYS 85 HB2 0.04 0.08 0.19 -0.04 1.87 2.14 1f5xA12 LYS 85 HB3 -0.09 0.01 -0.01 -0.04 1.79 1.65 1f5xA12 LYS 85 HG2 0.01 -0.03 0.05 -0.04 1.46 1.46 1f5xA12 LYS 85 HG3 0.10 -0.02 0.01 -0.04 1.46 1.50 1f5xA12 LYS 85 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.69 1f5xA12 LYS 85 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1f5xA12 LYS 85 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1f5xA12 LYS 85 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.98 1f5xA12 GLU 86 H -0.19 0.68 -0.41 -0.55 8.60 8.13 1f5xA12 GLU 86 HA -0.15 0.11 0.70 -0.75 4.29 4.20 1f5xA12 GLU 86 HB2 -0.19 0.09 0.11 -0.04 2.09 2.05 1f5xA12 GLU 86 HB3 -0.17 -0.11 0.06 -0.04 1.99 1.72 1f5xA12 GLU 86 HG2 -0.28 0.01 -0.07 -0.04 2.34 1.95 1f5xA12 GLU 86 HG3 -0.08 0.04 0.05 -0.04 2.34 2.30 1f5xA12 LEU 87 H -0.29 0.36 0.03 -0.55 8.37 7.92 1f5xA12 LEU 87 HA -0.19 -0.01 0.55 -0.75 4.35 3.94 1f5xA12 LEU 87 HB2 -0.28 0.12 0.24 -0.04 1.64 1.67 1f5xA12 LEU 87 HB3 -0.15 -0.03 0.02 -0.04 1.64 1.44 1f5xA12 LEU 87 HG -0.22 -0.06 0.01 -0.04 1.64 1.33 1f5xA12 LEU 87 HD13 -0.81 0.04 -0.12 -0.04 0.93 -0.00 1f5xA12 LEU 87 HD23 -0.36 0.00 -0.10 -0.04 0.89 0.40 1f5xA12 LYS 88 H -0.12 0.80 0.01 -0.55 8.42 8.56 1f5xA12 LYS 88 HA -0.05 0.02 0.33 -0.75 4.32 3.86 1f5xA12 LYS 88 HB2 -0.06 0.13 0.05 -0.04 1.87 1.95 1f5xA12 LYS 88 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.67 1f5xA12 LYS 88 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.42 1f5xA12 LYS 88 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1f5xA12 LYS 88 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1f5xA12 LYS 88 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1f5xA12 LYS 88 HE2 -0.04 -0.01 -0.14 -0.04 2.99 2.77 1f5xA12 LYS 88 HE3 -0.03 -0.01 -0.31 -0.04 2.99 2.60 1f5xA12 ASP 89 H -0.09 0.15 -0.91 -0.55 8.40 7.01 1f5xA12 ASP 89 HA -0.04 0.17 0.68 -0.75 4.63 4.69 1f5xA12 ASP 89 HB2 -0.08 0.12 0.05 -0.04 2.71 2.76 1f5xA12 ASP 89 HB3 -0.06 -0.05 -0.05 -0.04 2.70 2.50 1f5xA12 ALA 90 H -0.10 0.19 -0.04 -0.55 8.40 7.90 1f5xA12 ALA 90 HA -0.06 0.01 0.53 -0.75 4.34 4.06 1f5xA12 ALA 90 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1f5xA12 LEU 91 H -0.06 0.82 0.20 -0.55 8.37 8.78 1f5xA12 LEU 91 HA -0.01 0.05 0.48 -0.75 4.35 4.12 1f5xA12 LEU 91 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 1f5xA12 LEU 91 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.59 1f5xA12 LEU 91 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 1f5xA12 LEU 91 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.83 1f5xA12 LEU 91 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 1f5xA12 ALA 92 H -0.03 0.13 -0.48 -0.55 8.40 7.48 1f5xA12 ALA 92 HA -0.01 0.12 0.62 -0.75 4.34 4.31 1f5xA12 ALA 92 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1f5xA12 GLY 93 H -0.03 -0.04 -0.82 -0.55 8.43 7.00 1f5xA12 GLY 93 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 1f5xA12 GLY 93 HA3 -0.02 0.03 0.43 -0.51 4.01 3.94 1f5xA12 PRO 94 HA -0.00 0.13 0.42 -0.51 4.44 4.48 1f5xA12 PRO 94 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1f5xA12 PRO 94 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 1f5xA12 PRO 94 HG2 0.01 -0.15 0.04 -0.04 2.03 1.90 1f5xA12 PRO 94 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1f5xA12 PRO 94 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 1f5xA12 PRO 94 HD3 -0.01 0.15 0.17 -0.04 3.65 3.93 1f5xA12 GLY 95 H 0.00 0.12 -0.59 -0.55 8.43 7.42 1f5xA12 GLY 95 HA2 0.01 0.20 0.36 -0.51 4.01 4.06 1f5xA12 GLY 95 HA3 0.01 -0.15 0.37 -0.51 4.01 3.74 1f5xA12 ALA 96 H 0.02 -0.12 0.12 -0.55 8.40 7.88 1f5xA12 ALA 96 HA 0.00 0.26 0.15 -0.75 4.34 4.00 1f5xA12 ALA 96 HB3 0.03 0.04 -0.13 -0.04 1.41 1.31 1f5xA12 THR 97 H 0.04 0.15 0.14 -0.55 8.28 8.07 1f5xA12 THR 97 HA 0.09 0.13 0.36 -0.75 4.39 4.22 1f5xA12 THR 97 HB 0.04 0.03 0.14 -0.04 4.32 4.49 1f5xA12 THR 97 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 1f5xA12 THR 98 H 0.08 0.01 -0.54 -0.55 8.28 7.27 1f5xA12 THR 98 HA 0.44 0.06 0.34 -0.75 4.39 4.48 1f5xA12 THR 98 HB 0.08 0.01 0.06 -0.04 4.32 4.43 1f5xA12 THR 98 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1f5xA12 LEU 99 H 0.03 0.79 -0.45 -0.55 8.37 8.19 1f5xA12 LEU 99 HA -0.29 0.01 0.26 -0.75 4.35 3.57 1f5xA12 LEU 99 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 1f5xA12 LEU 99 HB3 -0.46 -0.02 -0.05 -0.04 1.64 1.07 1f5xA12 LEU 99 HG -0.08 -0.03 0.05 -0.04 1.64 1.54 1f5xA12 LEU 99 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1f5xA12 LEU 99 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 1f5xA12 TYR 100 H 0.28 0.40 -0.60 -0.55 8.29 7.82 1f5xA12 TYR 100 HA 0.19 0.03 0.36 -0.75 4.56 4.38 1f5xA12 TYR 100 HB2 0.07 0.02 0.02 -0.04 3.06 3.13 1f5xA12 TYR 100 HB3 0.07 0.07 -0.03 -0.04 2.98 3.04 1f5xA12 TYR 100 HD2 0.01 0.09 -0.01 -0.04 7.15 7.19 1f5xA12 TYR 100 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 1f5xA12 GLN 101 H -1.43 0.47 -0.05 -0.55 8.47 6.92 1f5xA12 GLN 101 HA -0.43 0.02 0.40 -0.75 4.36 3.59 1f5xA12 GLN 101 HB2 -0.82 0.14 0.16 -0.04 2.15 1.59 1f5xA12 GLN 101 HB3 -0.36 0.04 -0.06 -0.04 2.02 1.59 1f5xA12 GLN 101 HG2 -0.26 -0.01 0.06 -0.04 2.40 2.15 1f5xA12 GLN 101 HG3 -0.63 -0.02 0.05 -0.04 2.39 1.75 1f5xA12 GLN 101 HE21 -0.28 -0.00 0.04 -0.04 6.97 6.68 1f5xA12 GLN 101 HE22 -0.09 0.02 0.00 -0.04 7.69 7.58 1f5xA12 VAL 102 H -0.38 0.25 -0.37 -0.55 8.24 7.19 1f5xA12 VAL 102 HA -0.14 0.05 0.40 -0.75 4.13 3.69 1f5xA12 VAL 102 HB -0.54 0.17 0.08 -0.04 2.12 1.78 1f5xA12 VAL 102 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.94 1f5xA12 VAL 102 HG23 -0.23 -0.02 -0.07 -0.04 0.95 0.58 1f5xA12 PHE 103 H -0.15 0.41 -0.33 -0.55 8.34 7.72 1f5xA12 PHE 103 HA -0.01 0.13 0.78 -0.75 4.62 4.76 1f5xA12 PHE 103 HB2 0.06 0.04 0.16 -0.04 3.15 3.37 1f5xA12 PHE 103 HB3 0.02 -0.01 0.03 -0.04 3.06 3.06 1f5xA12 PHE 103 HD2 0.09 -0.00 -0.13 -0.04 7.28 7.19 1f5xA12 PHE 103 HE2 0.44 -0.01 -0.11 -0.04 7.38 7.66 1f5xA12 PHE 103 HZ 0.32 -0.01 -0.07 -0.04 7.32 7.51 1f5xA12 ILE 104 H 0.04 0.71 0.18 -0.55 8.25 8.63 1f5xA12 ILE 104 HA 0.05 0.10 0.54 -0.75 4.18 4.12 1f5xA12 ILE 104 HB -0.00 0.00 0.08 -0.04 1.89 1.92 1f5xA12 ILE 104 HG12 0.17 0.19 -0.00 -0.04 1.49 1.81 1f5xA12 ILE 104 HG13 0.19 -0.04 -0.11 -0.04 1.21 1.20 1f5xA12 ILE 104 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 1f5xA12 ILE 104 HD13 0.12 0.02 -0.14 -0.04 0.88 0.83 1f5xA12 LYS 105 H -0.09 0.51 -0.06 -0.55 8.42 8.23 1f5xA12 LYS 105 HA -0.10 0.12 0.62 -0.75 4.32 4.21 1f5xA12 LYS 105 HB2 -0.17 0.14 0.07 -0.04 1.87 1.87 1f5xA12 LYS 105 HB3 -0.15 -0.04 0.13 -0.04 1.79 1.68 1f5xA12 LYS 105 HG2 -0.08 -0.05 -0.05 -0.04 1.46 1.23 1f5xA12 LYS 105 HG3 -0.14 0.11 0.11 -0.04 1.46 1.49 1f5xA12 LYS 105 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.57 1f5xA12 LYS 105 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.54 1f5xA12 LYS 105 HE2 -0.12 -0.04 -0.02 -0.04 2.99 2.78 1f5xA12 LYS 105 HE3 -0.14 0.04 -0.03 -0.04 2.99 2.82 1f5xA12 TYR 106 H -0.17 0.19 -0.68 -0.55 8.29 7.08 1f5xA12 TYR 106 HA -0.36 0.13 0.71 -0.75 4.56 4.29 1f5xA12 TYR 106 HB2 -0.59 0.39 0.12 -0.04 3.06 2.93 1f5xA12 TYR 106 HB3 -2.88 -0.03 -0.02 -0.04 2.98 0.01 1f5xA12 TYR 106 HD2 -0.15 0.00 0.14 -0.04 7.15 7.10 1f5xA12 TYR 106 HE2 0.15 -0.05 -0.00 -0.04 6.85 6.91 1f5xA12 LYS 107 H -0.17 0.27 -0.36 -0.55 8.42 7.61 1f5xA12 LYS 107 HA 0.06 0.05 0.30 -0.75 4.32 3.97 1f5xA12 LYS 107 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1f5xA12 LYS 107 HB3 0.00 0.15 0.12 -0.04 1.79 2.01 1f5xA12 LYS 107 HG2 -0.05 -0.11 -0.05 -0.04 1.46 1.21 1f5xA12 LYS 107 HG3 -0.00 -0.00 -0.13 -0.04 1.46 1.28 1f5xA12 LYS 107 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1f5xA12 LYS 107 HD3 0.00 0.10 0.09 -0.04 1.68 1.82 1f5xA12 LYS 107 HE2 -0.04 0.01 0.07 -0.04 2.99 2.98 1f5xA12 LYS 107 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1f5xA12 GLU 108 H -0.06 0.16 -0.45 -0.55 8.60 7.70 1f5xA12 GLU 108 HA 0.01 0.05 0.27 -0.75 4.29 3.88 1f5xA12 GLU 108 HB2 -0.07 0.09 0.05 -0.04 2.09 2.12 1f5xA12 GLU 108 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 1f5xA12 GLU 108 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1f5xA12 GLU 108 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1f5xA12 ARG 109 H 0.05 0.22 -0.03 -0.55 8.46 8.14 1f5xA12 ARG 109 HA 0.06 0.05 0.55 -0.75 4.34 4.24 1f5xA12 ARG 109 HB2 0.42 0.09 0.10 -0.04 1.90 2.47 1f5xA12 ARG 109 HB3 0.12 -0.03 0.08 -0.04 1.80 1.93 1f5xA12 ARG 109 HG2 0.02 -0.08 0.08 -0.04 1.67 1.65 1f5xA12 ARG 109 HG3 0.11 0.06 0.06 -0.04 1.67 1.86 1f5xA12 ARG 109 HD2 0.09 -0.01 0.01 -0.04 3.22 3.27 1f5xA12 ARG 109 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 1f5xA12 PHE 110 H 0.31 0.65 -0.07 -0.55 8.34 8.69 1f5xA12 PHE 110 HA -0.03 -0.02 0.34 -0.75 4.62 4.15 1f5xA12 PHE 110 HB2 0.09 0.06 0.01 -0.04 3.15 3.26 1f5xA12 PHE 110 HB3 0.15 -0.04 0.04 -0.04 3.06 3.17 1f5xA12 PHE 110 HD2 -0.09 -0.06 -0.03 -0.04 7.28 7.05 1f5xA12 PHE 110 HE2 -1.07 0.01 0.03 -0.04 7.38 6.31 1f5xA12 PHE 110 HZ -0.52 0.02 0.01 -0.04 7.32 6.80 1f5xA12 LEU 111 H 0.17 0.50 -0.68 -0.55 8.37 7.81 1f5xA12 LEU 111 HA 0.17 0.03 0.56 -0.75 4.35 4.35 1f5xA12 LEU 111 HB2 0.08 0.28 0.16 -0.04 1.64 2.11 1f5xA12 LEU 111 HB3 0.08 -0.10 0.06 -0.04 1.64 1.64 1f5xA12 LEU 111 HG 0.13 0.04 -0.00 -0.04 1.64 1.76 1f5xA12 LEU 111 HD13 0.05 -0.04 -0.21 -0.04 0.93 0.69 1f5xA12 LEU 111 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.89 1f5xA12 VAL 112 H 0.06 0.43 -0.04 -0.55 8.24 8.13 1f5xA12 VAL 112 HA 0.06 -0.04 0.39 -0.75 4.13 3.79 1f5xA12 VAL 112 HB -0.12 0.20 0.15 -0.04 2.12 2.31 1f5xA12 VAL 112 HG13 -0.02 -0.04 0.00 -0.04 0.97 0.86 1f5xA12 VAL 112 HG23 0.02 -0.00 0.16 -0.04 0.95 1.09 1f5xA12 TYR 113 H 0.04 0.32 -0.75 -0.55 8.29 7.35 1f5xA12 TYR 113 HA 0.17 -0.04 0.30 -0.75 4.56 4.24 1f5xA12 TYR 113 HB2 0.08 0.33 0.14 -0.04 3.06 3.56 1f5xA12 TYR 113 HB3 0.08 0.01 0.00 -0.04 2.98 3.03 1f5xA12 TYR 113 HD2 0.06 0.09 0.03 -0.04 7.15 7.29 1f5xA12 TYR 113 HE2 -0.17 -0.06 -0.13 -0.04 6.85 6.45 1f5xA12 GLY 114 H 0.20 0.65 -0.19 -0.55 8.43 8.54 1f5xA12 GLY 114 HA2 0.12 0.15 0.54 -0.51 4.01 4.31 1f5xA12 GLY 114 HA3 0.11 0.08 0.40 -0.51 4.01 4.09 1f5xA12 ARG 115 H 0.11 0.23 0.05 -0.55 8.46 8.29 1f5xA12 ARG 115 HA 0.07 0.06 0.39 -0.75 4.34 4.11 1f5xA12 ARG 115 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 1f5xA12 ARG 115 HB3 0.09 -0.02 -0.00 -0.04 1.80 1.83 1f5xA12 ARG 115 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 1f5xA12 ARG 115 HG3 0.05 0.01 0.08 -0.04 1.67 1.77 1f5xA12 ARG 115 HD2 0.05 0.01 0.01 -0.04 3.22 3.26 1f5xA12 ARG 115 HD3 0.06 0.02 0.04 -0.04 3.22 3.30 1f5xA12 TYR 116 H 0.23 0.59 -0.51 -0.55 8.29 8.05 1f5xA12 TYR 116 HA 0.06 -0.06 0.49 -0.75 4.56 4.29 1f5xA12 TYR 116 HB2 0.07 0.04 0.01 -0.04 3.06 3.14 1f5xA12 TYR 116 HB3 0.15 0.20 0.15 -0.04 2.98 3.44 1f5xA12 TYR 116 HD2 0.15 -0.01 0.03 -0.04 7.15 7.28 1f5xA12 TYR 116 HE2 0.12 0.07 0.09 -0.04 6.85 7.09 1f5xA12 CYS 117 H 0.14 0.67 -0.04 -0.55 8.50 8.72 1f5xA12 CYS 117 HA -0.13 -0.05 0.49 -0.75 4.58 4.14 1f5xA12 CYS 117 HB2 0.07 0.22 0.31 -0.04 2.97 3.54 1f5xA12 CYS 117 HB3 0.01 0.04 0.10 -0.04 2.97 3.08 1f5xA12 SER 118 H 0.00 0.30 -0.75 -0.55 8.46 7.47 1f5xA12 SER 118 HA -0.03 0.17 0.71 -0.75 4.49 4.60 1f5xA12 SER 118 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1f5xA12 SER 118 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 1f5xA12 GLN 119 H -0.04 0.30 0.08 -0.55 8.47 8.26 1f5xA12 GLN 119 HA -0.04 0.15 0.75 -0.75 4.36 4.46 1f5xA12 GLN 119 HB2 -0.01 0.04 0.20 -0.04 2.15 2.34 1f5xA12 GLN 119 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1f5xA12 GLN 119 HG2 0.03 0.04 0.03 -0.04 2.40 2.46 1f5xA12 GLN 119 HG3 0.05 -0.03 0.05 -0.04 2.39 2.42 1f5xA12 GLN 119 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 1f5xA12 GLN 119 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1f5xA12 VAL 120 H -0.22 0.56 0.13 -0.55 8.24 8.16 1f5xA12 VAL 120 HA -0.24 0.03 0.41 -0.75 4.13 3.58 1f5xA12 VAL 120 HB -0.34 0.02 0.28 -0.04 2.12 2.04 1f5xA12 VAL 120 HG13 -0.19 0.01 -0.23 -0.04 0.97 0.52 1f5xA12 VAL 120 HG23 -1.25 -0.06 0.00 -0.04 0.95 -0.40 1f5xA12 GLU 121 H -0.14 0.34 -0.31 -0.55 8.60 7.95 1f5xA12 GLU 121 HA -0.10 0.02 0.28 -0.75 4.29 3.72 1f5xA12 GLU 121 HB2 -0.08 0.13 0.05 -0.04 2.09 2.15 1f5xA12 GLU 121 HB3 -0.08 -0.03 -0.01 -0.04 1.99 1.83 1f5xA12 GLU 121 HG2 -0.07 0.03 0.17 -0.04 2.34 2.43 1f5xA12 GLU 121 HG3 -0.05 0.02 0.10 -0.04 2.34 2.37 1f5xA12 SER 122 H -0.14 0.11 -1.15 -0.55 8.46 6.74 1f5xA12 SER 122 HA -0.31 0.10 0.69 -0.75 4.49 4.21 1f5xA12 SER 122 HB2 -0.12 0.12 0.08 -0.04 3.95 3.99 1f5xA12 SER 122 HB3 -0.17 0.03 0.04 -0.04 3.93 3.80 1f5xA12 ALA 123 H -0.16 0.62 0.22 -0.55 8.40 8.53 1f5xA12 ALA 123 HA -0.03 -0.06 0.39 -0.75 4.34 3.89 1f5xA12 ALA 123 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 1f5xA12 SER 124 H -0.12 0.58 0.10 -0.55 8.46 8.48 1f5xA12 SER 124 HA -0.06 -0.08 0.35 -0.75 4.49 3.95 1f5xA12 SER 124 HB2 -0.09 0.01 -0.01 -0.04 3.95 3.82 1f5xA12 SER 124 HB3 -0.08 0.06 -0.11 -0.04 3.93 3.77 1f5xA12 LYS 125 H -0.15 0.22 -0.79 -0.55 8.42 7.15 1f5xA12 LYS 125 HA -0.06 0.04 0.42 -0.75 4.32 3.97 1f5xA12 LYS 125 HB2 -0.20 0.19 0.15 -0.04 1.87 1.96 1f5xA12 LYS 125 HB3 -0.12 -0.07 -0.02 -0.04 1.79 1.53 1f5xA12 LYS 125 HG2 -0.07 -0.09 0.02 -0.04 1.46 1.28 1f5xA12 LYS 125 HG3 -0.09 0.29 0.13 -0.04 1.46 1.74 1f5xA12 LYS 125 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.60 1f5xA12 LYS 125 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.55 1f5xA12 LYS 125 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.88 1f5xA12 LYS 125 HE3 -0.05 0.03 0.02 -0.04 2.99 2.95 1f5xA12 HIS 126 H -0.16 0.46 -0.23 -0.55 8.41 7.94 1f5xA12 HIS 126 HA -0.03 0.02 0.47 -0.75 4.63 4.33 1f5xA12 HIS 126 HB2 -0.06 0.18 0.32 -0.04 3.26 3.66 1f5xA12 HIS 126 HB3 -0.05 -0.17 0.04 -0.04 3.20 2.98 1f5xA12 HIS 126 HD2 -0.05 -0.09 -0.12 -0.04 6.97 6.67 1f5xA12 HIS 126 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 1f5xA12 LEU 127 H 0.03 0.69 0.02 -0.55 8.37 8.56 1f5xA12 LEU 127 HA 0.00 -0.10 0.39 -0.75 4.35 3.89 1f5xA12 LEU 127 HB2 -0.02 0.20 0.13 -0.04 1.64 1.91 1f5xA12 LEU 127 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1f5xA12 LEU 127 HG -0.05 -0.06 0.06 -0.04 1.64 1.55 1f5xA12 LEU 127 HD13 -0.07 0.05 -0.07 -0.04 0.93 0.80 1f5xA12 LEU 127 HD23 -0.03 -0.04 0.02 -0.04 0.89 0.79 1f5xA12 ASP 128 H -0.00 0.43 -0.42 -0.55 8.40 7.86 1f5xA12 ASP 128 HA -0.00 -0.03 0.31 -0.75 4.63 4.15 1f5xA12 ASP 128 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 1f5xA12 ASP 128 HB3 -0.00 0.11 -0.01 -0.04 2.70 2.76 1f5xA12 GLN 129 H 0.03 0.50 -0.55 -0.55 8.47 7.90 1f5xA12 GLN 129 HA 0.01 0.14 0.80 -0.75 4.36 4.55 1f5xA12 GLN 129 HB2 0.04 0.10 0.11 -0.04 2.15 2.36 1f5xA12 GLN 129 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1f5xA12 GLN 129 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1f5xA12 GLN 129 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 1f5xA12 GLN 129 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1f5xA12 GLN 129 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1f5xA12 VAL 130 H 0.02 0.81 0.21 -0.55 8.24 8.73 1f5xA12 VAL 130 HA -0.01 0.00 0.43 -0.75 4.13 3.81 1f5xA12 VAL 130 HB -0.00 -0.04 0.18 -0.04 2.12 2.22 1f5xA12 VAL 130 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1f5xA12 VAL 130 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.87 1f5xA12 ALA 131 H -0.00 0.42 0.05 -0.55 8.40 8.32 1f5xA12 ALA 131 HA -0.02 -0.08 0.19 -0.75 4.34 3.68 1f5xA12 ALA 131 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 1f5xA12 THR 132 H -0.00 0.10 -1.04 -0.55 8.28 6.79 1f5xA12 THR 132 HA -0.01 0.05 0.56 -0.75 4.39 4.24 1f5xA12 THR 132 HB 0.00 0.12 0.12 -0.04 4.32 4.52 1f5xA12 THR 132 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 1f5xA12 ALA 133 H -0.00 0.45 0.04 -0.55 8.40 8.34 1f5xA12 ALA 133 HA 0.00 0.01 0.52 -0.75 4.34 4.12 1f5xA12 ALA 133 HB3 0.00 -0.02 0.16 -0.04 1.41 1.50 1f5xA12 ARG 134 H 0.00 0.40 0.12 -0.55 8.46 8.43 1f5xA12 ARG 134 HA 0.01 0.21 0.93 -0.75 4.34 4.74 1f5xA12 ARG 134 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 1f5xA12 ARG 134 HB3 0.04 -0.18 0.08 -0.04 1.80 1.71 1f5xA12 ARG 134 HG2 0.02 0.07 -0.00 -0.04 1.67 1.72 1f5xA12 ARG 134 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 1f5xA12 ARG 134 HD2 0.07 -0.04 0.03 -0.04 3.22 3.24 1f5xA12 ARG 134 HD3 0.04 0.04 0.02 -0.04 3.22 3.27 1f5xA12 GLU 135 H 0.01 0.20 0.18 -0.55 8.60 8.44 1f5xA12 GLU 135 HA -0.02 0.25 0.55 -0.75 4.29 4.31 1f5xA12 GLU 135 HB2 -0.00 0.11 0.10 -0.04 2.09 2.26 1f5xA12 GLU 135 HB3 0.01 -0.02 0.13 -0.04 1.99 2.06 1f5xA12 GLU 135 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1f5xA12 GLU 135 HG3 -0.01 -0.05 -0.17 -0.04 2.34 2.06 1f5xA12 ASP 136 H 0.02 0.08 -0.08 -0.55 8.40 7.87 1f5xA12 ASP 136 HA -0.05 0.12 0.43 -0.75 4.63 4.37 1f5xA12 ASP 136 HB2 0.14 -0.04 0.11 -0.04 2.71 2.88 1f5xA12 ASP 136 HB3 0.37 0.10 -0.06 -0.04 2.70 3.06 1f5xA12 VAL 137 H -0.05 0.11 -0.32 -0.55 8.24 7.43 1f5xA12 VAL 137 HA -0.35 0.09 0.39 -0.75 4.13 3.51 1f5xA12 VAL 137 HB -0.03 0.19 -0.12 -0.04 2.12 2.13 1f5xA12 VAL 137 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.84 1f5xA12 VAL 137 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 1f5xA12 GLN 138 H -0.09 0.21 -0.45 -0.55 8.47 7.60 1f5xA12 GLN 138 HA -0.04 0.01 0.49 -0.75 4.36 4.06 1f5xA12 GLN 138 HB2 -0.04 0.24 0.26 -0.04 2.15 2.57 1f5xA12 GLN 138 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1f5xA12 GLN 138 HG2 -0.02 -0.13 0.00 -0.04 2.40 2.21 1f5xA12 GLN 138 HG3 -0.02 0.09 0.04 -0.04 2.39 2.45 1f5xA12 GLN 138 HE21 -0.01 0.23 -0.10 -0.04 6.97 7.05 1f5xA12 GLN 138 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 1f5xA12 MET 139 H -0.11 0.56 -0.02 -0.55 8.47 8.36 1f5xA12 MET 139 HA -0.06 0.03 0.36 -0.75 4.52 4.10 1f5xA12 MET 139 HB2 -0.11 0.11 0.13 -0.04 2.15 2.24 1f5xA12 MET 139 HB3 -0.07 -0.02 0.00 -0.04 2.03 1.90 1f5xA12 MET 139 HG2 -0.04 -0.02 0.05 -0.04 2.63 2.58 1f5xA12 MET 139 HG3 -0.04 0.07 0.07 -0.04 2.56 2.62 1f5xA12 MET 139 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1f5xA12 LYS 140 H -0.25 0.21 -0.80 -0.55 8.42 7.02 1f5xA12 LYS 140 HA -0.17 0.05 0.40 -0.75 4.32 3.85 1f5xA12 LYS 140 HB2 -0.70 0.09 0.05 -0.04 1.87 1.28 1f5xA12 LYS 140 HB3 -0.25 0.23 0.15 -0.04 1.79 1.88 1f5xA12 LYS 140 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.32 1f5xA12 LYS 140 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.11 1f5xA12 LYS 140 HD2 -0.03 -0.06 -0.15 -0.04 1.69 1.41 1f5xA12 LYS 140 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.56 1f5xA12 LYS 140 HE2 0.18 0.07 -0.13 -0.04 2.99 3.07 1f5xA12 LYS 140 HE3 0.21 -0.03 -0.35 -0.04 2.99 2.78 1f5xA12 LEU 141 H -0.04 0.46 0.03 -0.55 8.37 8.27 1f5xA12 LEU 141 HA 0.14 -0.03 0.38 -0.75 4.35 4.09 1f5xA12 LEU 141 HB2 0.03 0.15 0.11 -0.04 1.64 1.89 1f5xA12 LEU 141 HB3 0.13 -0.10 0.05 -0.04 1.64 1.69 1f5xA12 LEU 141 HG 0.04 0.17 0.17 -0.04 1.64 1.99 1f5xA12 LEU 141 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 1f5xA12 LEU 141 HD23 0.27 -0.03 0.03 -0.04 0.89 1.12 1f5xA12 GLU 142 H -0.02 0.47 -0.35 -0.55 8.60 8.15 1f5xA12 GLU 142 HA -0.00 -0.01 0.33 -0.75 4.29 3.86 1f5xA12 GLU 142 HB2 -0.04 0.14 0.10 -0.04 2.09 2.25 1f5xA12 GLU 142 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 1f5xA12 GLU 142 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1f5xA12 GLU 142 HG3 -0.03 -0.00 -0.10 -0.04 2.34 2.16 1f5xA12 GLU 143 H -0.04 0.41 -0.23 -0.55 8.60 8.20 1f5xA12 GLU 143 HA -0.03 0.13 0.78 -0.75 4.29 4.41 1f5xA12 GLU 143 HB2 -0.05 0.03 0.08 -0.04 2.09 2.10 1f5xA12 GLU 143 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 1f5xA12 GLU 143 HG2 -0.03 -0.10 -0.07 -0.04 2.34 2.09 1f5xA12 GLU 143 HG3 -0.04 0.17 0.11 -0.04 2.34 2.53 1f5xA12 CYS 144 H -0.08 0.95 0.22 -0.55 8.50 9.05 1f5xA12 CYS 144 HA -0.22 0.02 0.37 -0.75 4.58 3.99 1f5xA12 CYS 144 HB2 -0.15 0.03 -0.00 -0.04 2.97 2.81 1f5xA12 CYS 144 HB3 -0.18 -0.08 -0.03 -0.04 2.97 2.64 1f5xA12 SER 145 H 0.00 0.58 -0.29 -0.55 8.46 8.20 1f5xA12 SER 145 HA 0.30 0.06 0.49 -0.75 4.49 4.59 1f5xA12 SER 145 HB2 0.11 -0.06 0.08 -0.04 3.95 4.04 1f5xA12 SER 145 HB3 0.24 -0.10 0.20 -0.04 3.93 4.23 1f5xA12 GLN 146 H -0.03 0.46 -0.56 -0.55 8.47 7.80 1f5xA12 GLN 146 HA 0.01 -0.07 0.24 -0.75 4.36 3.78 1f5xA12 GLN 146 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.10 1f5xA12 GLN 146 HB3 -0.03 0.05 0.23 -0.04 2.02 2.23 1f5xA12 GLN 146 HG2 -0.07 -0.02 0.05 -0.04 2.40 2.32 1f5xA12 GLN 146 HG3 -0.05 -0.05 -0.22 -0.04 2.39 2.03 1f5xA12 GLN 146 HE21 -0.09 -0.01 -0.07 -0.04 6.97 6.77 1f5xA12 GLN 146 HE22 -0.06 -0.08 -0.05 -0.04 7.69 7.46 1f5xA12 ARG 147 H -0.05 0.27 -0.44 -0.55 8.46 7.68 1f5xA12 ARG 147 HA -0.02 0.04 0.36 -0.75 4.34 3.97 1f5xA12 ARG 147 HB2 -0.03 0.09 0.07 -0.04 1.90 1.99 1f5xA12 ARG 147 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1f5xA12 ARG 147 HG2 -0.12 0.01 0.05 -0.04 1.67 1.56 1f5xA12 ARG 147 HG3 -0.22 -0.03 0.07 -0.04 1.67 1.46 1f5xA12 ARG 147 HD2 -0.19 -0.03 0.04 -0.04 3.22 3.00 1f5xA12 ARG 147 HD3 -0.08 0.03 0.01 -0.04 3.22 3.14 1f5xA12 ALA 148 H 0.09 0.35 -0.51 -0.55 8.40 7.79 1f5xA12 ALA 148 HA 0.10 0.19 0.93 -0.75 4.34 4.81 1f5xA12 ALA 148 HB3 0.21 -0.04 0.06 -0.04 1.41 1.60 1f5xA12 ASN 149 H 0.14 0.18 0.12 -0.55 8.53 8.43 1f5xA12 ASN 149 HA 0.04 0.25 0.77 -0.75 4.76 5.07 1f5xA12 ASN 149 HB2 0.12 -0.11 -0.00 -0.04 2.88 2.84 1f5xA12 ASN 149 HB3 -0.01 -0.21 -0.05 -0.04 2.79 2.48 1f5xA12 ASN 149 HD21 0.15 0.15 -0.03 -0.04 7.03 7.26 1f5xA12 ASN 149 HD22 0.12 0.01 -0.78 -0.04 7.74 7.05 1f5xA12 ASN 150 H 0.01 0.27 -0.07 -0.55 8.53 8.20 1f5xA12 ASN 150 HA 0.01 0.01 0.15 -0.75 4.76 4.17 1f5xA12 ASN 150 HB2 -0.02 0.04 0.06 -0.04 2.88 2.93 1f5xA12 ASN 150 HB3 -0.01 0.04 0.11 -0.04 2.79 2.89 1f5xA12 ASN 150 HD21 -0.02 -0.00 0.03 -0.04 7.03 6.99 1f5xA12 ASN 150 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 1f5xA12 GLY 151 H 0.03 0.14 0.30 -0.55 8.43 8.35 1f5xA12 GLY 151 HA2 0.00 -0.12 0.35 -0.51 4.01 3.74 1f5xA12 GLY 151 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 1f5xA12 ARG 152 H -0.06 -0.13 -0.03 -0.55 8.46 7.69 1f5xA12 ARG 152 HA -0.26 0.22 0.72 -0.75 4.34 4.26 1f5xA12 ARG 152 HB2 -0.34 -0.12 -0.16 -0.04 1.90 1.24 1f5xA12 ARG 152 HB3 -0.76 0.01 -0.10 -0.04 1.80 0.90 1f5xA12 ARG 152 HG2 -0.17 0.36 -0.37 -0.04 1.67 1.46 1f5xA12 ARG 152 HG3 -0.13 -0.05 -0.65 -0.04 1.67 0.80 1f5xA12 ARG 152 HD2 -0.27 -0.06 -0.08 -0.04 3.22 2.78 1f5xA12 ARG 152 HD3 -0.12 0.02 -0.08 -0.04 3.22 3.00 1f5xA12 PHE 153 H -0.04 0.05 0.09 -0.55 8.34 7.89 1f5xA12 PHE 153 HA -0.02 0.27 0.74 -0.75 4.62 4.85 1f5xA12 PHE 153 HB2 -0.00 0.01 -0.10 -0.04 3.15 3.02 1f5xA12 PHE 153 HB3 -0.04 0.01 -0.06 -0.04 3.06 2.93 1f5xA12 PHE 153 HD2 -0.02 0.05 -0.06 -0.04 7.28 7.21 1f5xA12 PHE 153 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.15 1f5xA12 PHE 153 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1f5xA12 THR 154 H 0.06 -0.07 0.07 -0.55 8.28 7.79 1f5xA12 THR 154 HA 0.02 0.08 0.36 -0.75 4.39 4.09 1f5xA12 THR 154 HB 0.13 0.09 0.20 -0.04 4.32 4.69 1f5xA12 THR 154 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1f5xA12 LEU 155 H -0.25 0.19 0.18 -0.55 8.37 7.95 1f5xA12 LEU 155 HA -0.08 0.03 0.48 -0.75 4.35 4.02 1f5xA12 LEU 155 HB2 -0.06 -0.09 0.01 -0.04 1.64 1.46 1f5xA12 LEU 155 HB3 -0.05 0.15 0.06 -0.04 1.64 1.75 1f5xA12 LEU 155 HG -0.51 -0.03 0.15 -0.04 1.64 1.21 1f5xA12 LEU 155 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1f5xA12 LEU 155 HD23 0.15 0.03 0.02 -0.04 0.89 1.05 1f5xA12 ARG 156 H -0.02 0.07 0.00 -0.55 8.46 7.96 1f5xA12 ARG 156 HA -0.03 -0.02 0.40 -0.75 4.34 3.94 1f5xA12 ARG 156 HB2 -0.01 0.09 0.07 -0.04 1.90 2.00 1f5xA12 ARG 156 HB3 -0.01 -0.10 0.09 -0.04 1.80 1.74 1f5xA12 ARG 156 HG2 0.02 0.08 -0.06 -0.04 1.67 1.67 1f5xA12 ARG 156 HG3 0.02 0.08 -0.30 -0.04 1.67 1.43 1f5xA12 ARG 156 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 1f5xA12 ARG 156 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.02 1f5xA12 ASP 157 H 0.02 0.79 -0.47 -0.55 8.40 8.20 1f5xA12 ASP 157 HA -0.01 0.16 0.74 -0.75 4.63 4.77 1f5xA12 ASP 157 HB2 0.15 -0.10 -0.11 -0.04 2.71 2.60 1f5xA12 ASP 157 HB3 0.17 -0.05 0.01 -0.04 2.70 2.78 1f5xA12 LEU 158 H 0.01 0.06 -0.44 -0.55 8.37 7.45 1f5xA12 LEU 158 HA -0.01 0.06 0.45 -0.75 4.35 4.10 1f5xA12 LEU 158 HB2 -0.01 -0.13 0.24 -0.04 1.64 1.69 1f5xA12 LEU 158 HB3 0.05 0.01 0.00 -0.04 1.64 1.66 1f5xA12 LEU 158 HG 0.01 -0.07 -0.11 -0.04 1.64 1.43 1f5xA12 LEU 158 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1f5xA12 LEU 158 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 1f5xA12 LEU 159 H 0.04 0.32 0.14 -0.55 8.37 8.32 1f5xA12 LEU 159 HA 0.24 -0.01 0.33 -0.75 4.35 4.16 1f5xA12 LEU 159 HB2 -0.02 0.05 -0.05 -0.04 1.64 1.57 1f5xA12 LEU 159 HB3 0.07 -0.03 0.09 -0.04 1.64 1.74 1f5xA12 LEU 159 HG 0.12 -0.09 0.13 -0.04 1.64 1.76 1f5xA12 LEU 159 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 1f5xA12 LEU 159 HD23 0.17 0.00 0.09 -0.04 0.89 1.11 1f5xA12 MET 160 H -0.02 0.16 -1.07 -0.55 8.47 7.00 1f5xA12 MET 160 HA -0.05 0.03 0.39 -0.75 4.52 4.14 1f5xA12 MET 160 HB2 -0.08 0.13 -0.10 -0.04 2.15 2.07 1f5xA12 MET 160 HB3 -0.08 0.00 -0.04 -0.04 2.03 1.87 1f5xA12 MET 160 HG2 -0.05 -0.02 -0.07 -0.04 2.63 2.44 1f5xA12 MET 160 HG3 -0.06 0.07 0.04 -0.04 2.56 2.57 1f5xA12 MET 160 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 1f5xA12 VAL 161 H -0.05 0.84 -0.20 -0.55 8.24 8.28 1f5xA12 VAL 161 HA -0.28 0.04 0.59 -0.75 4.13 3.73 1f5xA12 VAL 161 HB -0.28 0.02 0.08 -0.04 2.12 1.90 1f5xA12 VAL 161 HG13 -1.46 -0.06 -0.04 -0.04 0.97 -0.62 1f5xA12 VAL 161 HG23 -0.35 -0.02 0.15 -0.04 0.95 0.68 1f5xA12 PRO 162 HA 0.34 0.02 0.35 -0.51 4.44 4.64 1f5xA12 PRO 162 HB2 0.51 0.05 0.02 -0.04 2.28 2.81 1f5xA12 PRO 162 HB3 0.58 -0.00 0.03 -0.04 2.02 2.58 1f5xA12 PRO 162 HG2 0.42 0.07 0.06 -0.04 2.03 2.53 1f5xA12 PRO 162 HG3 0.35 0.00 0.00 -0.04 2.03 2.35 1f5xA12 PRO 162 HD2 0.15 0.13 -0.16 -0.04 3.68 3.75 1f5xA12 PRO 162 HD3 0.17 0.16 0.12 -0.04 3.65 4.06 1f5xA12 MET 163 H 0.15 0.33 -0.31 -0.55 8.47 8.09 1f5xA12 MET 163 HA -0.21 -0.02 0.31 -0.75 4.52 3.85 1f5xA12 MET 163 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 1f5xA12 MET 163 HB3 0.09 0.03 0.06 -0.04 2.03 2.18 1f5xA12 MET 163 HG2 -0.04 0.10 -0.04 -0.04 2.63 2.60 1f5xA12 MET 163 HG3 -0.09 -0.03 -0.20 -0.04 2.56 2.20 1f5xA12 MET 163 HE3 -0.07 0.02 0.03 -0.04 2.10 2.04 1f5xA12 GLN 164 H -0.15 0.53 -0.69 -0.55 8.47 7.60 1f5xA12 GLN 164 HA -0.17 0.05 0.53 -0.75 4.36 4.02 1f5xA12 GLN 164 HB2 -0.16 0.23 0.21 -0.04 2.15 2.39 1f5xA12 GLN 164 HB3 -0.12 -0.08 -0.02 -0.04 2.02 1.75 1f5xA12 GLN 164 HG2 -0.12 -0.09 0.14 -0.04 2.40 2.29 1f5xA12 GLN 164 HG3 -0.12 0.25 0.15 -0.04 2.39 2.63 1f5xA12 GLN 164 HE21 -0.10 -0.01 0.04 -0.04 6.97 6.86 1f5xA12 GLN 164 HE22 -0.08 -0.05 0.01 -0.04 7.69 7.52 1f5xA12 ARG 165 H -0.31 0.74 -0.02 -0.55 8.46 8.33 1f5xA12 ARG 165 HA -0.32 -0.02 0.35 -0.75 4.34 3.60 1f5xA12 ARG 165 HB2 -0.58 0.09 0.17 -0.04 1.90 1.54 1f5xA12 ARG 165 HB3 -0.50 -0.05 -0.02 -0.04 1.80 1.19 1f5xA12 ARG 165 HG2 0.07 0.06 0.12 -0.04 1.67 1.88 1f5xA12 ARG 165 HG3 0.35 -0.04 0.05 -0.04 1.67 1.99 1f5xA12 ARG 165 HD2 -0.12 -0.04 -0.04 -0.04 3.22 2.98 1f5xA12 ARG 165 HD3 0.17 0.01 -0.05 -0.04 3.22 3.30 1f5xA12 VAL 166 H -0.86 0.30 -0.15 -0.55 8.24 6.98 1f5xA12 VAL 166 HA 0.03 -0.00 0.32 -0.75 4.13 3.72 1f5xA12 VAL 166 HB 0.02 0.06 0.13 -0.04 2.12 2.28 1f5xA12 VAL 166 HG13 -0.22 -0.04 -0.02 -0.04 0.97 0.65 1f5xA12 VAL 166 HG23 0.14 -0.01 -0.04 -0.04 0.95 1.00 1f5xA12 LEU 167 H -0.22 0.30 -0.71 -0.55 8.37 7.19 1f5xA12 LEU 167 HA -0.17 0.03 0.61 -0.75 4.35 4.07 1f5xA12 LEU 167 HB2 -0.16 0.14 0.24 -0.04 1.64 1.81 1f5xA12 LEU 167 HB3 -0.14 -0.06 0.06 -0.04 1.64 1.47 1f5xA12 LEU 167 HG -0.11 0.12 0.09 -0.04 1.64 1.69 1f5xA12 LEU 167 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1f5xA12 LEU 167 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 1f5xA12 LYS 168 H -0.24 0.63 0.18 -0.55 8.42 8.43 1f5xA12 LYS 168 HA -0.20 -0.04 0.28 -0.75 4.32 3.60 1f5xA12 LYS 168 HB2 -0.28 0.08 0.08 -0.04 1.87 1.72 1f5xA12 LYS 168 HB3 -0.18 -0.04 0.02 -0.04 1.79 1.54 1f5xA12 LYS 168 HG2 -0.12 -0.05 0.02 -0.04 1.46 1.27 1f5xA12 LYS 168 HG3 -0.15 0.18 -0.02 -0.04 1.46 1.43 1f5xA12 LYS 168 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1f5xA12 LYS 168 HD3 -0.10 0.01 -0.09 -0.04 1.68 1.46 1f5xA12 LYS 168 HE2 -0.11 0.01 -0.06 -0.04 2.99 2.79 1f5xA12 LYS 168 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.80 1f5xA12 TYR 169 H -0.27 0.56 -0.74 -0.55 8.29 7.29 1f5xA12 TYR 169 HA -0.27 0.01 0.32 -0.75 4.56 3.87 1f5xA12 TYR 169 HB2 -0.24 0.28 0.05 -0.04 3.06 3.10 1f5xA12 TYR 169 HB3 -0.21 -0.06 0.08 -0.04 2.98 2.74 1f5xA12 TYR 169 HD2 -0.46 -0.03 -0.04 -0.04 7.15 6.58 1f5xA12 TYR 169 HE2 -1.09 -0.02 -0.06 -0.04 6.85 5.64 1f5xA12 HIS 170 H -0.06 0.35 0.08 -0.55 8.41 8.23 1f5xA12 HIS 170 HA -0.05 -0.01 0.46 -0.75 4.63 4.27 1f5xA12 HIS 170 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.26 1f5xA12 HIS 170 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.25 1f5xA12 HIS 170 HD2 0.01 0.12 0.10 -0.04 6.97 7.16 1f5xA12 HIS 170 HE1 -0.02 0.00 0.03 -0.04 7.75 7.73 1f5xA12 LEU 171 H -0.87 0.67 -0.07 -0.55 8.37 7.55 1f5xA12 LEU 171 HA -0.05 0.00 0.30 -0.75 4.35 3.85 1f5xA12 LEU 171 HB2 -0.41 0.11 -0.14 -0.04 1.64 1.16 1f5xA12 LEU 171 HB3 -0.22 -0.03 -0.13 -0.04 1.64 1.23 1f5xA12 LEU 171 HG -0.10 -0.02 -0.08 -0.04 1.64 1.40 1f5xA12 LEU 171 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.68 1f5xA12 LEU 171 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1f5xA12 LEU 172 H -0.13 0.51 -0.54 -0.55 8.37 7.67 1f5xA12 LEU 172 HA -0.03 0.08 0.76 -0.75 4.35 4.40 1f5xA12 LEU 172 HB2 -0.05 0.23 0.18 -0.04 1.64 1.96 1f5xA12 LEU 172 HB3 -0.01 -0.12 0.00 -0.04 1.64 1.47 1f5xA12 LEU 172 HG -0.11 0.03 0.08 -0.04 1.64 1.61 1f5xA12 LEU 172 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 1f5xA12 LEU 172 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1f5xA12 LEU 173 H -0.04 0.80 0.18 -0.55 8.37 8.76 1f5xA12 LEU 173 HA 0.05 -0.05 0.37 -0.75 4.35 3.97 1f5xA12 LEU 173 HB2 -0.09 0.26 0.07 -0.04 1.64 1.84 1f5xA12 LEU 173 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 1f5xA12 LEU 173 HG 0.02 -0.02 -0.10 -0.04 1.64 1.50 1f5xA12 LEU 173 HD13 0.12 -0.03 -0.01 -0.04 0.93 0.97 1f5xA12 LEU 173 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.63 1f5xA12 GLN 174 H 0.03 0.79 -0.23 -0.55 8.47 8.51 1f5xA12 GLN 174 HA 0.04 -0.04 0.36 -0.75 4.36 3.98 1f5xA12 GLN 174 HB2 0.05 0.01 0.06 -0.04 2.15 2.23 1f5xA12 GLN 174 HB3 0.03 0.14 0.00 -0.04 2.02 2.15 1f5xA12 GLN 174 HG2 0.02 0.03 -0.16 -0.04 2.40 2.24 1f5xA12 GLN 174 HG3 0.03 -0.08 0.04 -0.04 2.39 2.34 1f5xA12 GLN 174 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1f5xA12 GLN 174 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1f5xA12 GLU 175 H 0.02 0.35 -0.38 -0.55 8.60 8.04 1f5xA12 GLU 175 HA 0.02 0.01 0.35 -0.75 4.29 3.91 1f5xA12 GLU 175 HB2 0.03 0.23 0.16 -0.04 2.09 2.47 1f5xA12 GLU 175 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 1f5xA12 GLU 175 HG2 0.00 -0.00 0.11 -0.04 2.34 2.41 1f5xA12 GLU 175 HG3 0.00 -0.01 0.14 -0.04 2.34 2.43 1f5xA12 LEU 176 H 0.06 0.38 -0.32 -0.55 8.37 7.93 1f5xA12 LEU 176 HA 0.09 0.04 0.41 -0.75 4.35 4.14 1f5xA12 LEU 176 HB2 0.09 0.29 0.22 -0.04 1.64 2.20 1f5xA12 LEU 176 HB3 0.09 -0.10 -0.02 -0.04 1.64 1.57 1f5xA12 LEU 176 HG 0.08 -0.03 0.00 -0.04 1.64 1.65 1f5xA12 LEU 176 HD13 0.09 0.04 -0.05 -0.04 0.93 0.97 1f5xA12 LEU 176 HD23 0.12 -0.03 -0.01 -0.04 0.89 0.93 1f5xA12 VAL 177 H 0.07 0.40 -0.01 -0.55 8.24 8.15 1f5xA12 VAL 177 HA 0.06 -0.06 0.42 -0.75 4.13 3.80 1f5xA12 VAL 177 HB 0.05 0.08 0.11 -0.04 2.12 2.32 1f5xA12 VAL 177 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 1f5xA12 VAL 177 HG23 0.06 -0.04 -0.08 -0.04 0.95 0.86 1f5xA12 LYS 178 H 0.05 0.80 -0.04 -0.55 8.42 8.67 1f5xA12 LYS 178 HA 0.02 -0.01 0.34 -0.75 4.32 3.92 1f5xA12 LYS 178 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1f5xA12 LYS 178 HB3 0.00 0.07 0.06 -0.04 1.79 1.89 1f5xA12 LYS 178 HG2 -0.03 0.01 0.09 -0.04 1.46 1.49 1f5xA12 LYS 178 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.34 1f5xA12 LYS 178 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.50 1f5xA12 LYS 178 HD3 -0.12 0.10 -0.15 -0.04 1.68 1.47 1f5xA12 LYS 178 HE2 -0.24 -0.01 -0.06 -0.04 2.99 2.64 1f5xA12 LYS 178 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 1f5xA12 HIS 179 H 0.12 0.19 -0.78 -0.55 8.41 7.40 1f5xA12 HIS 179 HA 0.02 0.11 0.82 -0.75 4.63 4.83 1f5xA12 HIS 179 HB2 0.02 0.21 0.11 -0.04 3.26 3.56 1f5xA12 HIS 179 HB3 0.02 -0.07 0.00 -0.04 3.20 3.11 1f5xA12 HIS 179 HD2 0.01 0.03 0.13 -0.04 6.97 7.10 1f5xA12 HIS 179 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 1f5xA12 THR 180 H 0.11 0.26 0.06 -0.55 8.28 8.15 1f5xA12 THR 180 HA 0.04 -0.10 0.50 -0.75 4.39 4.08 1f5xA12 THR 180 HB 0.05 0.11 0.17 -0.04 4.32 4.61 1f5xA12 THR 180 HG23 0.03 -0.07 -0.17 -0.04 1.22 0.97 1f5xA12 GLN 181 H 0.02 -0.07 0.27 -0.55 8.47 8.15 1f5xA12 GLN 181 HA 0.03 0.31 0.93 -0.75 4.36 4.87 1f5xA12 GLN 181 HB2 0.01 -0.10 0.10 -0.04 2.15 2.12 1f5xA12 GLN 181 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1f5xA12 GLN 181 HG2 0.05 0.21 -0.28 -0.04 2.40 2.34 1f5xA12 GLN 181 HG3 0.03 0.00 0.03 -0.04 2.39 2.40 1f5xA12 GLN 181 HE21 0.06 0.08 0.01 -0.04 6.97 7.08 1f5xA12 GLN 181 HE22 0.04 -0.05 0.01 -0.04 7.69 7.65 1f5xA12 ASP 182 H 0.01 -0.10 0.15 -0.55 8.40 7.91 1f5xA12 ASP 182 HA 0.01 0.13 0.36 -0.75 4.63 4.37 1f5xA12 ASP 182 HB2 0.01 0.09 0.19 -0.04 2.71 2.96 1f5xA12 ASP 182 HB3 0.01 -0.28 0.02 -0.04 2.70 2.41 1f5xA12 ALA 183 H 0.00 0.06 0.21 -0.55 8.40 8.12 1f5xA12 ALA 183 HA 0.00 0.33 0.71 -0.75 4.34 4.63 1f5xA12 ALA 183 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1f5xA12 THR 184 H -0.01 0.05 0.14 -0.55 8.28 7.91 1f5xA12 THR 184 HA -0.03 0.22 0.60 -0.75 4.39 4.42 1f5xA12 THR 184 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 1f5xA12 THR 184 HG23 -0.05 -0.00 -0.03 -0.04 1.22 1.10 1f5xA12 GLU 185 H -0.00 0.06 -0.02 -0.55 8.60 8.09 1f5xA12 GLU 185 HA 0.01 0.02 0.36 -0.75 4.29 3.92 1f5xA12 GLU 185 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1f5xA12 GLU 185 HB3 0.03 0.10 0.01 -0.04 1.99 2.08 1f5xA12 GLU 185 HG2 0.01 -0.03 0.09 -0.04 2.34 2.37 1f5xA12 GLU 185 HG3 0.01 -0.07 0.12 -0.04 2.34 2.35 1f5xA12 LYS 186 H 0.01 0.10 -0.55 -0.55 8.42 7.42 1f5xA12 LYS 186 HA 0.03 0.04 0.28 -0.75 4.32 3.92 1f5xA12 LYS 186 HB2 0.02 0.04 -0.21 -0.04 1.87 1.68 1f5xA12 LYS 186 HB3 0.01 0.08 -0.15 -0.04 1.79 1.70 1f5xA12 LYS 186 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 1f5xA12 LYS 186 HG3 0.02 0.17 -0.04 -0.04 1.46 1.57 1f5xA12 LYS 186 HD2 0.01 -0.02 -0.38 -0.04 1.69 1.26 1f5xA12 LYS 186 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 1f5xA12 LYS 186 HE2 0.01 0.05 -0.03 -0.04 2.99 2.99 1f5xA12 LYS 186 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 1f5xA12 GLU 187 H -0.01 0.04 -0.88 -0.55 8.60 7.21 1f5xA12 GLU 187 HA -0.01 0.12 0.58 -0.75 4.29 4.24 1f5xA12 GLU 187 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 1f5xA12 GLU 187 HB3 -0.04 -0.03 0.32 -0.04 1.99 2.21 1f5xA12 GLU 187 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 1f5xA12 GLU 187 HG3 -0.06 -0.04 -0.21 -0.04 2.34 1.98 1f5xA12 ASN 188 H -0.07 0.72 0.21 -0.55 8.53 8.85 1f5xA12 ASN 188 HA -0.20 0.02 0.37 -0.75 4.76 4.19 1f5xA12 ASN 188 HB2 -0.11 0.01 0.10 -0.04 2.88 2.83 1f5xA12 ASN 188 HB3 -0.27 0.03 -0.03 -0.04 2.79 2.48 1f5xA12 ASN 188 HD21 -0.42 0.03 -0.02 -0.04 7.03 6.57 1f5xA12 ASN 188 HD22 -0.71 -0.02 -0.08 -0.04 7.74 6.90 1f5xA12 LEU 189 H 0.02 0.43 -0.06 -0.55 8.37 8.22 1f5xA12 LEU 189 HA 0.16 -0.04 0.38 -0.75 4.35 4.10 1f5xA12 LEU 189 HB2 0.06 0.21 0.06 -0.04 1.64 1.93 1f5xA12 LEU 189 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.64 1f5xA12 LEU 189 HG 0.08 -0.04 0.12 -0.04 1.64 1.76 1f5xA12 LEU 189 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1f5xA12 LEU 189 HD23 0.19 0.01 0.02 -0.04 0.89 1.06 1f5xA12 ARG 190 H 0.03 0.31 -0.46 -0.55 8.46 7.80 1f5xA12 ARG 190 HA 0.05 -0.04 0.35 -0.75 4.34 3.94 1f5xA12 ARG 190 HB2 0.02 0.26 0.22 -0.04 1.90 2.37 1f5xA12 ARG 190 HB3 0.01 0.17 0.18 -0.04 1.80 2.12 1f5xA12 ARG 190 HG2 0.01 0.02 0.03 -0.04 1.67 1.70 1f5xA12 ARG 190 HG3 0.02 -0.07 -0.11 -0.04 1.67 1.47 1f5xA12 ARG 190 HD2 0.03 -0.12 0.14 -0.04 3.22 3.22 1f5xA12 ARG 190 HD3 0.03 0.05 0.06 -0.04 3.22 3.31 1f5xA12 LEU 191 H 0.03 0.51 -0.28 -0.55 8.37 8.08 1f5xA12 LEU 191 HA 0.04 0.00 0.41 -0.75 4.35 4.05 1f5xA12 LEU 191 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 1f5xA12 LEU 191 HB3 0.03 0.26 0.21 -0.04 1.64 2.10 1f5xA12 LEU 191 HG 0.13 -0.03 -0.30 -0.04 1.64 1.41 1f5xA12 LEU 191 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 1f5xA12 LEU 191 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.88 1f5xA12 ALA 192 H 0.14 0.42 -0.10 -0.55 8.40 8.31 1f5xA12 ALA 192 HA 0.19 -0.00 0.34 -0.75 4.34 4.12 1f5xA12 ALA 192 HB3 0.31 0.02 0.10 -0.04 1.41 1.81 1f5xA12 LEU 193 H 0.08 0.43 -0.36 -0.55 8.37 7.98 1f5xA12 LEU 193 HA 0.04 -0.05 0.49 -0.75 4.35 4.09 1f5xA12 LEU 193 HB2 0.04 0.30 0.21 -0.04 1.64 2.15 1f5xA12 LEU 193 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1f5xA12 LEU 193 HG 0.07 -0.10 0.03 -0.04 1.64 1.59 1f5xA12 LEU 193 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.83 1f5xA12 LEU 193 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 1f5xA12 ASP 194 H 0.03 0.49 0.03 -0.55 8.40 8.40 1f5xA12 ASP 194 HA -0.00 -0.00 0.34 -0.75 4.63 4.21 1f5xA12 ASP 194 HB2 0.02 0.05 0.18 -0.04 2.71 2.93 1f5xA12 ASP 194 HB3 0.03 0.05 0.04 -0.04 2.70 2.77 1f5xA12 ALA 195 H 0.05 0.36 -0.54 -0.55 8.40 7.71 1f5xA12 ALA 195 HA 0.03 0.09 0.64 -0.75 4.34 4.35 1f5xA12 ALA 195 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1f5xA12 MET 196 H 0.04 0.41 0.05 -0.55 8.47 8.42 1f5xA12 MET 196 HA 0.10 0.06 0.61 -0.75 4.52 4.54 1f5xA12 MET 196 HB2 0.06 -0.06 0.31 -0.04 2.15 2.42 1f5xA12 MET 196 HB3 0.15 -0.06 0.14 -0.04 2.03 2.21 1f5xA12 MET 196 HG2 0.05 0.04 0.09 -0.04 2.63 2.76 1f5xA12 MET 196 HG3 -0.04 -0.04 -0.13 -0.04 2.56 2.30 1f5xA12 MET 196 HE3 0.00 0.01 0.07 -0.04 2.10 2.15 1f5xA12 ARG 197 H -0.09 0.87 0.22 -0.55 8.46 8.90 1f5xA12 ARG 197 HA -0.65 -0.02 0.38 -0.75 4.34 3.29 1f5xA12 ARG 197 HB2 -0.11 0.12 -0.01 -0.04 1.90 1.86 1f5xA12 ARG 197 HB3 -0.18 -0.00 -0.01 -0.04 1.80 1.57 1f5xA12 ARG 197 HG2 -0.42 -0.02 0.03 -0.04 1.67 1.22 1f5xA12 ARG 197 HG3 -0.21 -0.05 0.08 -0.04 1.67 1.44 1f5xA12 ARG 197 HD2 -0.04 -0.04 -0.13 -0.04 3.22 2.96 1f5xA12 ARG 197 HD3 -0.07 0.03 -0.06 -0.04 3.22 3.08 1f5xA12 ASP 198 H -0.04 0.19 -0.99 -0.55 8.40 7.02 1f5xA12 ASP 198 HA -0.02 0.03 0.36 -0.75 4.63 4.25 1f5xA12 ASP 198 HB2 0.00 0.19 0.13 -0.04 2.71 2.99 1f5xA12 ASP 198 HB3 0.02 0.14 0.04 -0.04 2.70 2.87 1f5xA12 LEU 199 H 0.03 0.65 -0.12 -0.55 8.37 8.38 1f5xA12 LEU 199 HA 0.06 0.06 0.57 -0.75 4.35 4.29 1f5xA12 LEU 199 HB2 0.13 0.17 0.21 -0.04 1.64 2.11 1f5xA12 LEU 199 HB3 0.14 -0.05 0.03 -0.04 1.64 1.72 1f5xA12 LEU 199 HG 0.11 -0.03 0.01 -0.04 1.64 1.69 1f5xA12 LEU 199 HD13 0.14 0.02 0.20 -0.04 0.93 1.26 1f5xA12 LEU 199 HD23 0.24 -0.00 -0.18 -0.04 0.89 0.91 1f5xA12 ALA 200 H 0.00 0.36 -0.07 -0.55 8.40 8.15 1f5xA12 ALA 200 HA 0.07 -0.00 0.30 -0.75 4.34 3.96 1f5xA12 ALA 200 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1f5xA12 GLN 201 H -0.00 0.25 -0.87 -0.55 8.47 7.30 1f5xA12 GLN 201 HA 0.01 0.14 0.63 -0.75 4.36 4.39 1f5xA12 GLN 201 HB2 -0.00 0.15 0.01 -0.04 2.15 2.27 1f5xA12 GLN 201 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1f5xA12 GLN 201 HG2 -0.01 0.00 -0.05 -0.04 2.40 2.31 1f5xA12 GLN 201 HG3 -0.03 0.05 -0.07 -0.04 2.39 2.30 1f5xA12 GLN 201 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1f5xA12 GLN 201 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1f5xA12 CYS 202 H 0.03 0.53 -0.03 -0.55 8.50 8.48 1f5xA12 CYS 202 HA 0.03 0.19 0.86 -0.75 4.58 4.90 1f5xA12 CYS 202 HB2 0.05 0.07 0.24 -0.04 2.97 3.29 1f5xA12 CYS 202 HB3 0.05 -0.06 0.00 -0.04 2.97 2.93 1f5xA12 VAL 203 H 0.06 0.95 0.19 -0.55 8.24 8.89 1f5xA12 VAL 203 HA 0.08 0.02 0.52 -0.75 4.13 3.99 1f5xA12 VAL 203 HB 0.06 0.03 -0.05 -0.04 2.12 2.12 1f5xA12 VAL 203 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 1f5xA12 VAL 203 HG23 0.12 -0.04 -0.12 -0.04 0.95 0.87 1f5xA12 ASN 204 H 0.03 0.26 -0.28 -0.55 8.53 8.00 1f5xA12 ASN 204 HA 0.01 0.16 0.68 -0.75 4.76 4.86 1f5xA12 ASN 204 HB2 0.02 0.06 0.15 -0.04 2.88 3.06 1f5xA12 ASN 204 HB3 0.01 0.02 0.21 -0.04 2.79 2.98 1f5xA12 ASN 204 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 1f5xA12 ASN 204 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1f5xA12 GLU 205 H 0.02 0.27 -1.09 -0.55 8.60 7.26 1f5xA12 GLU 205 HA 0.01 0.04 0.46 -0.75 4.29 4.05 1f5xA12 GLU 205 HB2 0.01 0.09 -0.32 -0.04 2.09 1.83 1f5xA12 GLU 205 HB3 0.02 0.07 0.12 -0.04 1.99 2.15 1f5xA12 GLU 205 HG2 0.01 -0.16 0.12 -0.04 2.34 2.27 1f5xA12 GLU 205 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1f5xA12 VAL 206 H 0.02 0.22 -0.13 -0.55 8.24 7.79 1f5xA12 VAL 206 HA 0.02 0.12 0.74 -0.75 4.13 4.26 1f5xA12 VAL 206 HB 0.02 0.05 0.14 -0.04 2.12 2.29 1f5xA12 VAL 206 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 1f5xA12 VAL 206 HG23 0.05 0.08 0.01 -0.04 0.95 1.04 1f5xA12 LYS 207 H 0.01 0.30 0.11 -0.55 8.42 8.29 1f5xA12 LYS 207 HA 0.01 -0.00 0.28 -0.75 4.32 3.85 1f5xA12 LYS 207 HB2 0.00 0.27 0.26 -0.04 1.87 2.36 1f5xA12 LYS 207 HB3 0.01 -0.03 0.17 -0.04 1.79 1.89 1f5xA12 LYS 207 HG2 0.01 -0.12 -0.54 -0.04 1.46 0.77 1f5xA12 LYS 207 HG3 0.01 0.01 -0.09 -0.04 1.46 1.34 1f5xA12 LYS 207 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1f5xA12 LYS 207 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1f5xA12 LYS 207 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1f5xA12 LYS 207 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1f5xA12 ARG 208 H 0.01 0.08 -0.41 -0.55 8.46 7.59 1f5xA12 ARG 208 HA 0.00 0.05 0.06 -0.75 4.34 3.70 1f5xA12 ARG 208 HB2 -0.00 0.24 0.20 -0.04 1.90 2.30 1f5xA12 ARG 208 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 1f5xA12 ARG 208 HG2 0.00 -0.00 -0.12 -0.04 1.67 1.51 1f5xA12 ARG 208 HG3 0.00 -0.16 -0.70 -0.04 1.67 0.78 1f5xA12 ARG 208 HD2 0.00 0.07 -0.08 -0.04 3.22 3.17 1f5xA12 ARG 208 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.10