============================================================================= 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. PHE 1 1.000 1.278 7.867 -86.130 -99.200 -91.000 PHE 2 1.000 -4.552 1.783 -84.195 -99.200 -91.000 HIS 13 0.900 19.822 -4.778 -56.558 -99.200 -91.000 TYR 16 0.840 18.871 2.196 -57.837 -99.200 -91.000 PHE 17 1.000 13.438 -2.881 -52.012 -99.200 -91.000 TYR 24 0.840 14.571 5.692 -57.230 -99.200 -91.000 TYR 41 0.840 0.214 -4.908 -77.909 -99.200 -91.000 TYR 43 0.840 8.886 1.160 -85.358 -99.200 -91.000 PHE 66 1.000 17.512 -9.621 -58.127 -99.200 -91.000 PHE 69 1.000 7.911 -2.890 -57.112 -99.200 -91.000 TYR 73 0.840 3.120 0.778 -70.942 -99.200 -91.000 TRP 78 1.040 2.870 4.802 -87.543 -99.200 -91.000 TRP6 78 1.020 4.235 3.660 -89.091 -99.200 -91.000 PHE 81 1.000 -2.456 -3.028 -87.998 -99.200 -91.000 PHE 98 1.000 9.926 6.098-106.914 -99.200 -91.000 PHE 99 1.000 15.477 1.775 -99.829 -99.200 -91.000 PHE 108 1.000 12.246 -1.225-102.291 -99.200 -91.000 HIS 112 0.900 6.206 -5.592-108.950 -99.200 -91.000 PHE 120 1.000 15.542 3.538-115.539 -99.200 -91.000 TYR 129 0.840 12.767 6.014-110.269 -99.200 -91.000 PHE 157 1.000 12.229 -3.343 -91.569 -99.200 -91.000 TYR 166 0.840 -9.065 9.376-106.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0gG1 PHE 3 HA 0.10 0.08 0.44 -0.75 4.62 4.48 3h0gG1 PHE 3 HB2 -0.00 -0.05 0.05 -0.04 3.15 3.10 3h0gG1 PHE 3 HB3 0.08 0.00 -0.02 -0.04 3.06 3.08 3h0gG1 PHE 3 HD2 0.21 0.02 -0.03 -0.04 7.28 7.44 3h0gG1 PHE 3 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.32 3h0gG1 PHE 3 HZ -0.37 -0.03 -0.00 -0.04 7.32 6.87 3h0gG1 PHE 4 H 0.33 0.63 0.39 -0.55 8.34 9.14 3h0gG1 PHE 4 HA 0.13 0.18 0.95 -0.75 4.62 5.12 3h0gG1 PHE 4 HB2 0.13 -0.03 0.00 -0.04 3.15 3.21 3h0gG1 PHE 4 HB3 0.10 -0.03 -0.02 -0.04 3.06 3.07 3h0gG1 PHE 4 HD2 0.07 -0.06 -0.01 -0.04 7.28 7.23 3h0gG1 PHE 4 HE2 0.10 0.03 -0.01 -0.04 7.38 7.46 3h0gG1 PHE 4 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.16 3h0gG1 LEU 5 H 0.26 0.27 0.16 -0.55 8.37 8.51 3h0gG1 LEU 5 HA 0.14 0.34 0.98 -0.75 4.35 5.06 3h0gG1 LEU 5 HB2 0.10 0.00 0.01 -0.04 1.64 1.71 3h0gG1 LEU 5 HB3 0.10 -0.03 0.19 -0.04 1.64 1.86 3h0gG1 LEU 5 HG 0.07 -0.01 -0.11 -0.04 1.64 1.54 3h0gG1 LEU 5 HD13 0.08 0.06 -0.10 -0.04 0.93 0.93 3h0gG1 LEU 5 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 3h0gG1 LYS 6 H 0.11 0.54 0.28 -0.55 8.42 8.79 3h0gG1 LYS 6 HA 0.05 0.19 0.91 -0.75 4.32 4.72 3h0gG1 LYS 6 HB2 0.10 0.01 -0.16 -0.04 1.87 1.77 3h0gG1 LYS 6 HB3 0.06 0.01 -0.09 -0.04 1.79 1.73 3h0gG1 LYS 6 HG2 -0.03 0.21 0.08 -0.04 1.46 1.67 3h0gG1 LYS 6 HG3 0.03 -0.03 0.16 -0.04 1.46 1.58 3h0gG1 LYS 6 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.71 3h0gG1 LYS 6 HD3 0.21 -0.01 -0.08 -0.04 1.68 1.76 3h0gG1 LYS 6 HE2 0.14 0.14 0.05 -0.04 2.99 3.28 3h0gG1 LYS 6 HE3 0.08 -0.04 0.04 -0.04 2.99 3.02 3h0gG1 GLU 7 H -0.03 0.17 0.19 -0.55 8.60 8.38 3h0gG1 GLU 7 HA -0.14 0.36 1.05 -0.75 4.29 4.81 3h0gG1 GLU 7 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 3h0gG1 GLU 7 HB3 -0.10 0.02 -0.00 -0.04 1.99 1.87 3h0gG1 GLU 7 HG2 -0.03 0.05 -0.13 -0.04 2.34 2.18 3h0gG1 GLU 7 HG3 -0.01 -0.05 -0.13 -0.04 2.34 2.11 3h0gG1 LEU 8 H -0.59 0.73 0.37 -0.55 8.37 8.33 3h0gG1 LEU 8 HA -0.39 0.14 0.88 -0.75 4.35 4.22 3h0gG1 LEU 8 HB2 -1.18 0.01 -0.08 -0.04 1.64 0.34 3h0gG1 LEU 8 HB3 -0.46 0.05 0.07 -0.04 1.64 1.26 3h0gG1 LEU 8 HG -0.32 -0.06 -0.50 -0.04 1.64 0.72 3h0gG1 LEU 8 HD13 -0.08 0.01 -0.19 -0.04 0.93 0.62 3h0gG1 LEU 8 HD23 -1.03 0.03 -0.06 -0.04 0.89 -0.20 3h0gG1 SER 9 H -0.24 0.19 0.21 -0.55 8.46 8.07 3h0gG1 SER 9 HA -0.07 0.40 1.10 -0.75 4.49 5.15 3h0gG1 SER 9 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 3h0gG1 SER 9 HB3 -0.06 -0.01 -0.07 -0.04 3.93 3.75 3h0gG1 LEU 10 H 0.11 0.38 0.28 -0.55 8.37 8.59 3h0gG1 LEU 10 HA 0.09 0.02 0.41 -0.75 4.35 4.13 3h0gG1 LEU 10 HB2 0.27 0.18 -0.03 -0.04 1.64 2.02 3h0gG1 LEU 10 HB3 0.23 -0.02 -0.14 -0.04 1.64 1.67 3h0gG1 LEU 10 HG 0.07 0.05 -0.30 -0.04 1.64 1.41 3h0gG1 LEU 10 HD13 0.06 -0.03 0.05 -0.04 0.93 0.96 3h0gG1 LEU 10 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3h0gG1 THR 11 H 0.07 0.19 0.12 -0.55 8.28 8.11 3h0gG1 THR 11 HA 0.09 0.22 0.90 -0.75 4.39 4.84 3h0gG1 THR 11 HB 0.06 -0.00 -0.16 -0.04 4.32 4.18 3h0gG1 THR 11 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.08 3h0gG1 ILE 12 H 0.14 0.49 0.14 -0.55 8.25 8.48 3h0gG1 ILE 12 HA 0.10 0.17 0.81 -0.75 4.18 4.50 3h0gG1 ILE 12 HB 0.18 0.03 0.12 -0.04 1.89 2.19 3h0gG1 ILE 12 HG12 0.05 0.03 -0.17 -0.04 1.49 1.36 3h0gG1 ILE 12 HG13 0.07 -0.03 -0.38 -0.04 1.21 0.83 3h0gG1 ILE 12 HG23 0.13 -0.01 -0.22 -0.04 0.93 0.78 3h0gG1 ILE 12 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 3h0gG1 SER 13 H 0.11 0.24 0.01 -0.55 8.46 8.27 3h0gG1 SER 13 HA 0.17 0.24 0.98 -0.75 4.49 5.12 3h0gG1 SER 13 HB2 0.17 0.02 -0.02 -0.04 3.95 4.07 3h0gG1 SER 13 HB3 0.11 -0.04 -0.09 -0.04 3.93 3.86 3h0gG1 LEU 14 H 0.29 0.57 0.25 -0.55 8.37 8.94 3h0gG1 LEU 14 HA 0.22 0.11 0.49 -0.75 4.35 4.42 3h0gG1 LEU 14 HB2 0.64 0.07 0.03 -0.04 1.64 2.35 3h0gG1 LEU 14 HB3 0.51 -0.01 -0.10 -0.04 1.64 1.99 3h0gG1 LEU 14 HG 0.22 0.00 0.01 -0.04 1.64 1.82 3h0gG1 LEU 14 HD13 0.15 0.01 -0.18 -0.04 0.93 0.87 3h0gG1 LEU 14 HD23 -0.13 -0.00 -0.07 -0.04 0.89 0.65 3h0gG1 HIS 15 H 0.27 0.20 0.13 -0.55 8.41 8.46 3h0gG1 HIS 15 HA 0.00 0.33 1.06 -0.75 4.63 5.26 3h0gG1 HIS 15 HB2 -0.16 0.09 -0.12 -0.04 3.26 3.04 3h0gG1 HIS 15 HB3 -0.13 -0.08 0.02 -0.04 3.20 2.97 3h0gG1 HIS 15 HD2 -0.54 0.07 0.01 -0.04 6.97 6.46 3h0gG1 HIS 15 HE1 -0.12 0.02 0.01 -0.04 7.75 7.61 3h0gG1 PRO 16 HA -2.12 0.06 0.40 -0.51 4.44 2.27 3h0gG1 PRO 16 HB2 -0.65 -0.03 0.11 -0.04 2.28 1.67 3h0gG1 PRO 16 HB3 -0.63 0.03 0.10 -0.04 2.02 1.49 3h0gG1 PRO 16 HG2 -0.29 0.02 0.14 -0.04 2.03 1.87 3h0gG1 PRO 16 HG3 -0.29 0.19 0.21 -0.04 2.03 2.09 3h0gG1 PRO 16 HD2 -1.61 0.07 0.18 -0.04 3.68 2.28 3h0gG1 PRO 16 HD3 -0.02 0.22 0.17 -0.04 3.65 3.98 3h0gG1 SER 17 H -0.60 0.13 -0.22 -0.55 8.46 7.23 3h0gG1 SER 17 HA -0.31 0.04 0.33 -0.75 4.49 3.80 3h0gG1 SER 17 HB2 -0.44 0.03 0.07 -0.04 3.95 3.56 3h0gG1 SER 17 HB3 -0.18 0.01 0.08 -0.04 3.93 3.80 3h0gG1 TYR 18 H -0.21 0.55 -0.57 -0.55 8.29 7.50 3h0gG1 TYR 18 HA -0.27 0.17 0.89 -0.75 4.56 4.59 3h0gG1 TYR 18 HB2 -0.13 -0.02 0.10 -0.04 3.06 2.98 3h0gG1 TYR 18 HB3 -0.69 -0.04 0.15 -0.04 2.98 2.36 3h0gG1 TYR 18 HD2 -0.13 0.01 -0.03 -0.04 7.15 6.96 3h0gG1 TYR 18 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 3h0gG1 PHE 19 H 0.03 0.45 -0.04 -0.55 8.34 8.23 3h0gG1 PHE 19 HA -0.01 0.04 0.65 -0.75 4.62 4.55 3h0gG1 PHE 19 HB2 -0.02 0.01 0.20 -0.04 3.15 3.29 3h0gG1 PHE 19 HB3 0.01 0.04 0.03 -0.04 3.06 3.10 3h0gG1 PHE 19 HD2 0.02 -0.01 -0.13 -0.04 7.28 7.13 3h0gG1 PHE 19 HE2 0.07 -0.04 -0.17 -0.04 7.38 7.20 3h0gG1 PHE 19 HZ 0.05 0.01 -0.07 -0.04 7.32 7.27 3h0gG1 GLY 20 H 0.11 0.09 0.02 -0.55 8.43 8.10 3h0gG1 GLY 20 HA2 0.08 0.04 0.30 -0.51 4.01 3.93 3h0gG1 GLY 20 HA3 0.10 0.01 0.28 -0.51 4.01 3.88 3h0gG1 PRO 21 HA 0.05 0.24 0.88 -0.51 4.44 5.09 3h0gG1 PRO 21 HB2 0.05 0.02 0.05 -0.04 2.28 2.35 3h0gG1 PRO 21 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 3h0gG1 PRO 21 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 3h0gG1 PRO 21 HG3 0.05 0.08 -0.15 -0.04 2.03 1.97 3h0gG1 PRO 21 HD2 0.10 0.13 0.16 -0.04 3.68 4.02 3h0gG1 PRO 21 HD3 0.08 0.08 0.12 -0.04 3.65 3.89 3h0gG1 ARG 22 H 0.17 0.18 -0.04 -0.55 8.46 8.22 3h0gG1 ARG 22 HA 0.05 0.22 0.87 -0.75 4.34 4.73 3h0gG1 ARG 22 HB2 0.12 0.01 0.03 -0.04 1.90 2.02 3h0gG1 ARG 22 HB3 0.01 -0.06 0.20 -0.04 1.80 1.91 3h0gG1 ARG 22 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.67 3h0gG1 ARG 22 HG3 0.02 0.12 -0.09 -0.04 1.67 1.69 3h0gG1 ARG 22 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3h0gG1 ARG 22 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.14 3h0gG1 MET 23 H 0.09 0.31 -0.14 -0.55 8.47 8.18 3h0gG1 MET 23 HA 0.26 0.11 0.36 -0.75 4.52 4.50 3h0gG1 MET 23 HB2 -0.02 0.28 0.16 -0.04 2.15 2.53 3h0gG1 MET 23 HB3 -0.06 -0.04 0.10 -0.04 2.03 1.99 3h0gG1 MET 23 HG2 -0.31 -0.04 -0.36 -0.04 2.63 1.89 3h0gG1 MET 23 HG3 -0.21 -0.02 -0.03 -0.04 2.56 2.26 3h0gG1 MET 23 HE3 -0.17 0.03 0.04 -0.04 2.10 1.96 3h0gG1 GLN 24 H -0.03 0.15 -0.19 -0.55 8.47 7.87 3h0gG1 GLN 24 HA -0.08 0.06 0.29 -0.75 4.36 3.87 3h0gG1 GLN 24 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.06 3h0gG1 GLN 24 HB3 -0.03 0.04 -0.05 -0.04 2.02 1.94 3h0gG1 GLN 24 HG2 -0.04 0.05 0.04 -0.04 2.40 2.40 3h0gG1 GLN 24 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.33 3h0gG1 GLN 24 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3h0gG1 GLN 24 HE22 -0.01 0.04 0.03 -0.04 7.69 7.70 3h0gG1 ASP 25 H -0.03 0.27 -0.38 -0.55 8.40 7.71 3h0gG1 ASP 25 HA -0.09 0.01 0.43 -0.75 4.63 4.23 3h0gG1 ASP 25 HB2 -0.20 0.23 0.18 -0.04 2.71 2.88 3h0gG1 ASP 25 HB3 -0.26 -0.02 -0.01 -0.04 2.70 2.37 3h0gG1 TYR 26 H 0.03 0.34 0.06 -0.55 8.29 8.16 3h0gG1 TYR 26 HA -0.10 -0.00 0.41 -0.75 4.56 4.12 3h0gG1 TYR 26 HB2 -0.06 0.09 0.21 -0.04 3.06 3.27 3h0gG1 TYR 26 HB3 -0.09 -0.04 0.02 -0.04 2.98 2.83 3h0gG1 TYR 26 HD2 -0.17 0.01 -0.12 -0.04 7.15 6.82 3h0gG1 TYR 26 HE2 -0.12 -0.07 -0.11 -0.04 6.85 6.51 3h0gG1 LEU 27 H 0.01 0.57 -0.13 -0.55 8.37 8.27 3h0gG1 LEU 27 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 3h0gG1 LEU 27 HB2 -0.10 0.13 0.02 -0.04 1.64 1.64 3h0gG1 LEU 27 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 3h0gG1 LEU 27 HG -0.29 0.00 -0.12 -0.04 1.64 1.19 3h0gG1 LEU 27 HD13 -0.73 -0.00 -0.12 -0.04 0.93 0.04 3h0gG1 LEU 27 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.57 3h0gG1 LYS 28 H -0.05 0.49 -0.24 -0.55 8.42 8.07 3h0gG1 LYS 28 HA -0.04 0.01 0.44 -0.75 4.32 3.98 3h0gG1 LYS 28 HB2 -0.06 0.13 0.18 -0.04 1.87 2.08 3h0gG1 LYS 28 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.65 3h0gG1 LYS 28 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.32 3h0gG1 LYS 28 HG3 -0.04 0.33 0.11 -0.04 1.46 1.81 3h0gG1 LYS 28 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.51 3h0gG1 LYS 28 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.52 3h0gG1 LYS 28 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 3h0gG1 LYS 28 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 3h0gG1 ALA 29 H -0.07 0.64 -0.01 -0.55 8.40 8.42 3h0gG1 ALA 29 HA -0.07 -0.00 0.45 -0.75 4.34 3.97 3h0gG1 ALA 29 HB3 -0.09 0.01 0.11 -0.04 1.41 1.39 3h0gG1 LYS 30 H -0.02 0.66 -0.12 -0.55 8.42 8.38 3h0gG1 LYS 30 HA -0.02 0.03 0.44 -0.75 4.32 4.02 3h0gG1 LYS 30 HB2 0.02 0.10 0.09 -0.04 1.87 2.03 3h0gG1 LYS 30 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 3h0gG1 LYS 30 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 3h0gG1 LYS 30 HG3 0.02 0.16 0.02 -0.04 1.46 1.62 3h0gG1 LYS 30 HD2 0.07 -0.03 -0.16 -0.04 1.69 1.54 3h0gG1 LYS 30 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 3h0gG1 LYS 30 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3h0gG1 LYS 30 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 3h0gG1 LEU 31 H -0.04 0.47 -0.23 -0.55 8.37 8.03 3h0gG1 LEU 31 HA -0.06 0.01 0.35 -0.75 4.35 3.89 3h0gG1 LEU 31 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 3h0gG1 LEU 31 HB3 -0.09 0.12 0.16 -0.04 1.64 1.78 3h0gG1 LEU 31 HG -0.34 -0.03 -0.33 -0.04 1.64 0.90 3h0gG1 LEU 31 HD13 -0.24 -0.01 -0.13 -0.04 0.93 0.51 3h0gG1 LEU 31 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.52 3h0gG1 LEU 32 H -0.08 0.54 -0.07 -0.55 8.37 8.21 3h0gG1 LEU 32 HA -0.12 -0.05 0.40 -0.75 4.35 3.83 3h0gG1 LEU 32 HB2 -0.06 0.13 0.15 -0.04 1.64 1.82 3h0gG1 LEU 32 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.60 3h0gG1 LEU 32 HG -0.08 0.19 0.13 -0.04 1.64 1.84 3h0gG1 LEU 32 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 3h0gG1 LEU 32 HD23 -0.08 -0.03 0.08 -0.04 0.89 0.82 3h0gG1 ALA 33 H -0.05 0.31 -0.42 -0.55 8.40 7.69 3h0gG1 ALA 33 HA -0.03 0.07 0.43 -0.75 4.34 4.05 3h0gG1 ALA 33 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 3h0gG1 ASP 34 H -0.04 0.36 -0.13 -0.55 8.40 8.04 3h0gG1 ASP 34 HA -0.02 0.12 0.70 -0.75 4.63 4.68 3h0gG1 ASP 34 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 3h0gG1 ASP 34 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.60 3h0gG1 VAL 35 H -0.08 0.43 -0.03 -0.55 8.24 8.01 3h0gG1 VAL 35 HA -0.01 0.13 0.78 -0.75 4.13 4.27 3h0gG1 VAL 35 HB -0.20 0.03 0.01 -0.04 2.12 1.92 3h0gG1 VAL 35 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 3h0gG1 VAL 35 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.71 3h0gG1 GLU 36 H -0.06 0.32 0.08 -0.55 8.60 8.39 3h0gG1 GLU 36 HA 0.00 0.17 0.45 -0.75 4.29 4.15 3h0gG1 GLU 36 HB2 -0.03 0.20 0.25 -0.04 2.09 2.47 3h0gG1 GLU 36 HB3 -0.01 0.03 0.13 -0.04 1.99 2.09 3h0gG1 GLU 36 HG2 -0.02 -0.12 0.17 -0.04 2.34 2.33 3h0gG1 GLU 36 HG3 -0.07 -0.05 0.20 -0.04 2.34 2.38 3h0gG1 GLY 37 H 0.03 0.43 0.21 -0.55 8.43 8.55 3h0gG1 GLY 37 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 3h0gG1 GLY 37 HA3 -0.01 0.11 0.66 -0.51 4.01 4.26 3h0gG1 THR 38 H -0.02 0.49 -0.29 -0.55 8.28 7.91 3h0gG1 THR 38 HA -0.08 0.06 0.52 -0.75 4.39 4.14 3h0gG1 THR 38 HB -0.02 -0.13 0.13 -0.04 4.32 4.26 3h0gG1 THR 38 HG23 -0.02 0.04 -0.07 -0.04 1.22 1.13 3h0gG1 CYS 39 H -0.11 0.24 0.21 -0.55 8.50 8.29 3h0gG1 CYS 39 HA -0.10 0.36 0.70 -0.75 4.58 4.78 3h0gG1 CYS 39 HB2 -0.41 -0.04 -0.12 -0.04 2.97 2.36 3h0gG1 CYS 39 HB3 -0.39 0.02 -0.13 -0.04 2.97 2.44 3h0gG1 SER 40 H 0.03 0.38 0.24 -0.55 8.46 8.56 3h0gG1 SER 40 HA 0.01 0.12 0.88 -0.75 4.49 4.75 3h0gG1 SER 40 HB2 0.08 -0.12 0.17 -0.04 3.95 4.04 3h0gG1 SER 40 HB3 0.07 0.16 -0.08 -0.04 3.93 4.04 3h0gG1 GLY 41 H 0.01 0.10 0.18 -0.55 8.43 8.17 3h0gG1 GLY 41 HA2 -0.02 0.20 0.49 -0.51 4.01 4.17 3h0gG1 GLY 41 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 3h0gG1 GLN 42 H -0.01 -0.04 -0.03 -0.55 8.47 7.85 3h0gG1 GLN 42 HA -0.14 0.13 0.35 -0.75 4.36 3.95 3h0gG1 GLN 42 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 3h0gG1 GLN 42 HB3 -0.41 0.07 -0.03 -0.04 2.02 1.61 3h0gG1 GLN 42 HG2 -0.09 0.06 0.01 -0.04 2.40 2.34 3h0gG1 GLN 42 HG3 -0.03 -0.10 0.06 -0.04 2.39 2.28 3h0gG1 GLN 42 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3h0gG1 GLN 42 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 3h0gG1 TYR 43 H 0.14 -0.07 -0.17 -0.55 8.29 7.64 3h0gG1 TYR 43 HA 0.02 0.27 0.88 -0.75 4.56 4.97 3h0gG1 TYR 43 HB2 0.04 0.00 -0.10 -0.04 3.06 2.96 3h0gG1 TYR 43 HB3 0.05 0.02 -0.10 -0.04 2.98 2.91 3h0gG1 TYR 43 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.01 3h0gG1 TYR 43 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 3h0gG1 GLY 44 H 0.09 -0.00 -0.18 -0.55 8.43 7.79 3h0gG1 GLY 44 HA2 0.12 0.24 0.37 -0.51 4.01 4.23 3h0gG1 GLY 44 HA3 0.12 0.14 0.50 -0.51 4.01 4.26 3h0gG1 TYR 45 H 0.51 0.39 0.19 -0.55 8.29 8.82 3h0gG1 TYR 45 HA 0.10 0.22 0.68 -0.75 4.56 4.81 3h0gG1 TYR 45 HB2 0.30 -0.01 0.30 -0.04 3.06 3.61 3h0gG1 TYR 45 HB3 0.14 0.03 0.02 -0.04 2.98 3.13 3h0gG1 TYR 45 HD2 0.07 -0.05 0.03 -0.04 7.15 7.16 3h0gG1 TYR 45 HE2 -0.04 -0.01 0.03 -0.04 6.85 6.79 3h0gG1 ILE 46 H 0.08 0.81 0.24 -0.55 8.25 8.84 3h0gG1 ILE 46 HA 0.17 0.07 0.53 -0.75 4.18 4.20 3h0gG1 ILE 46 HB 0.06 0.17 0.16 -0.04 1.89 2.23 3h0gG1 ILE 46 HG12 0.12 -0.05 -0.20 -0.04 1.49 1.31 3h0gG1 ILE 46 HG13 0.10 0.06 -0.20 -0.04 1.21 1.13 3h0gG1 ILE 46 HG23 0.08 -0.05 -0.24 -0.04 0.93 0.69 3h0gG1 ILE 46 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 3h0gG1 ILE 47 H 0.24 0.33 0.04 -0.55 8.25 8.31 3h0gG1 ILE 47 HA 0.14 -0.04 0.31 -0.75 4.18 3.83 3h0gG1 ILE 47 HB 0.16 0.10 0.22 -0.04 1.89 2.33 3h0gG1 ILE 47 HG12 0.23 -0.05 0.01 -0.04 1.49 1.65 3h0gG1 ILE 47 HG13 0.34 0.06 -0.04 -0.04 1.21 1.52 3h0gG1 ILE 47 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.83 3h0gG1 ILE 47 HD13 0.37 -0.02 -0.12 -0.04 0.88 1.07 3h0gG1 CYS 48 H 0.10 0.25 0.16 -0.55 8.50 8.47 3h0gG1 CYS 48 HA 0.03 0.17 0.68 -0.75 4.58 4.71 3h0gG1 CYS 48 HB2 0.03 -0.06 -0.06 -0.04 2.97 2.84 3h0gG1 CYS 48 HB3 0.01 -0.02 0.13 -0.04 2.97 3.06 3h0gG1 VAL 49 H -0.01 0.19 0.19 -0.55 8.24 8.06 3h0gG1 VAL 49 HA 0.09 0.18 1.06 -0.75 4.13 4.72 3h0gG1 VAL 49 HB -0.09 -0.05 0.12 -0.04 2.12 2.06 3h0gG1 VAL 49 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 3h0gG1 VAL 49 HG23 -0.23 0.01 -0.19 -0.04 0.95 0.50 3h0gG1 LEU 50 H 0.09 0.75 0.29 -0.55 8.37 8.95 3h0gG1 LEU 50 HA 0.03 0.05 0.48 -0.75 4.35 4.16 3h0gG1 LEU 50 HB2 0.06 -0.04 0.22 -0.04 1.64 1.84 3h0gG1 LEU 50 HB3 0.04 0.02 0.12 -0.04 1.64 1.78 3h0gG1 LEU 50 HG 0.07 0.01 -0.21 -0.04 1.64 1.48 3h0gG1 LEU 50 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.85 3h0gG1 LEU 50 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.77 3h0gG1 ASP 51 H 0.00 0.56 0.10 -0.55 8.40 8.52 3h0gG1 ASP 51 HA 0.01 -0.02 0.24 -0.75 4.63 4.11 3h0gG1 ASP 51 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 3h0gG1 ASP 51 HB3 -0.02 0.07 0.15 -0.04 2.70 2.86 3h0gG1 SER 52 H 0.00 0.04 0.02 -0.55 8.46 7.97 3h0gG1 SER 52 HA -0.00 -0.06 0.40 -0.75 4.49 4.07 3h0gG1 SER 52 HB2 -0.01 -0.06 -0.25 -0.04 3.95 3.59 3h0gG1 SER 52 HB3 0.00 0.30 0.48 -0.04 3.93 4.67 3h0gG1 ASN 53 H 0.00 0.13 0.10 -0.55 8.53 8.21 3h0gG1 ASN 53 HA 0.01 0.01 0.42 -0.75 4.76 4.45 3h0gG1 ASN 53 HB2 0.01 0.29 -0.09 -0.04 2.88 3.05 3h0gG1 ASN 53 HB3 0.01 0.00 0.01 -0.04 2.79 2.77 3h0gG1 ASN 53 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 3h0gG1 ASN 53 HD22 0.01 0.07 -0.07 -0.04 7.74 7.70 3h0gG1 THR 54 H 0.02 1.13 -0.12 -0.55 8.28 8.77 3h0gG1 THR 54 HA 0.03 0.10 0.65 -0.75 4.39 4.41 3h0gG1 THR 54 HB 0.04 -0.10 0.16 -0.04 4.32 4.37 3h0gG1 THR 54 HG23 0.02 0.03 0.04 -0.04 1.22 1.28 3h0gG1 ILE 55 H 0.03 0.24 -0.76 -0.55 8.25 7.21 3h0gG1 ILE 55 HA 0.07 0.28 0.92 -0.75 4.18 4.70 3h0gG1 ILE 55 HB 0.02 -0.12 0.02 -0.04 1.89 1.76 3h0gG1 ILE 55 HG12 0.04 0.11 -0.11 -0.04 1.49 1.48 3h0gG1 ILE 55 HG13 0.04 0.14 -0.81 -0.04 1.21 0.54 3h0gG1 ILE 55 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 3h0gG1 ILE 55 HD13 -0.00 -0.33 0.14 -0.04 0.88 0.65 3h0gG1 ASP 56 H 0.06 0.67 0.22 -0.55 8.40 8.80 3h0gG1 ASP 56 HA 0.03 0.12 0.79 -0.75 4.63 4.81 3h0gG1 ASP 56 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 3h0gG1 ASP 56 HB3 0.03 -0.07 -0.03 -0.04 2.70 2.59 3h0gG1 ILE 57 H 0.03 0.18 0.09 -0.55 8.25 8.00 3h0gG1 ILE 57 HA 0.06 0.26 1.03 -0.75 4.18 4.78 3h0gG1 ILE 57 HB 0.01 -0.04 0.18 -0.04 1.89 2.00 3h0gG1 ILE 57 HG12 0.02 -0.07 -0.67 -0.04 1.49 0.72 3h0gG1 ILE 57 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.04 3h0gG1 ILE 57 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 3h0gG1 ILE 57 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 3h0gG1 ASP 58 H 0.07 0.30 0.06 -0.55 8.40 8.29 3h0gG1 ASP 58 HA 0.06 0.17 0.73 -0.75 4.63 4.83 3h0gG1 ASP 58 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 3h0gG1 ASP 58 HB3 0.04 -0.07 0.11 -0.04 2.70 2.74 3h0gG1 LYS 59 H 0.04 0.06 0.16 -0.55 8.42 8.13 3h0gG1 LYS 59 HA 0.01 -0.01 0.35 -0.75 4.32 3.91 3h0gG1 LYS 59 HB2 0.08 0.15 -0.15 -0.04 1.87 1.91 3h0gG1 LYS 59 HB3 -0.08 -0.02 0.45 -0.04 1.79 2.10 3h0gG1 LYS 59 HG2 -0.03 0.02 0.16 -0.04 1.46 1.57 3h0gG1 LYS 59 HG3 -0.06 -0.11 0.21 -0.04 1.46 1.47 3h0gG1 LYS 59 HD2 0.02 -0.08 0.03 -0.04 1.69 1.62 3h0gG1 LYS 59 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3h0gG1 LYS 59 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.97 3h0gG1 LYS 59 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 3h0gG1 GLY 60 H 0.00 0.14 0.12 -0.55 8.43 8.15 3h0gG1 GLY 60 HA2 -0.10 -0.03 0.49 -0.51 4.01 3.87 3h0gG1 GLY 60 HA3 -0.44 0.18 0.22 -0.51 4.01 3.46 3h0gG1 ARG 61 H -0.16 0.27 0.20 -0.55 8.46 8.22 3h0gG1 ARG 61 HA -0.09 0.17 0.99 -0.75 4.34 4.66 3h0gG1 ARG 61 HB2 -0.05 0.03 0.06 -0.04 1.90 1.91 3h0gG1 ARG 61 HB3 -0.06 -0.06 0.13 -0.04 1.80 1.77 3h0gG1 ARG 61 HG2 -0.06 0.04 -0.38 -0.04 1.67 1.23 3h0gG1 ARG 61 HG3 -0.04 0.06 -0.07 -0.04 1.67 1.58 3h0gG1 ARG 61 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 3h0gG1 ARG 61 HD3 -0.04 -0.05 0.06 -0.04 3.22 3.14 3h0gG1 VAL 62 H -0.07 0.15 0.10 -0.55 8.24 7.87 3h0gG1 VAL 62 HA -0.05 -0.03 0.36 -0.75 4.13 3.66 3h0gG1 VAL 62 HB -0.02 -0.01 0.01 -0.04 2.12 2.06 3h0gG1 VAL 62 HG13 0.02 0.04 -0.27 -0.04 0.97 0.73 3h0gG1 VAL 62 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 3h0gG1 VAL 63 H -0.03 0.55 0.15 -0.55 8.24 8.36 3h0gG1 VAL 63 HA -0.06 0.16 0.62 -0.75 4.13 4.10 3h0gG1 VAL 63 HB -0.20 -0.25 0.11 -0.04 2.12 1.74 3h0gG1 VAL 63 HG13 -0.13 -0.03 -0.23 -0.04 0.97 0.54 3h0gG1 VAL 63 HG23 -0.01 0.08 0.03 -0.04 0.95 1.00 3h0gG1 PRO 64 HA -0.05 0.11 0.43 -0.51 4.44 4.43 3h0gG1 PRO 64 HB2 -0.05 -0.10 0.18 -0.04 2.28 2.27 3h0gG1 PRO 64 HB3 -0.04 0.06 0.09 -0.04 2.02 2.08 3h0gG1 PRO 64 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 3h0gG1 PRO 64 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 3h0gG1 PRO 64 HD2 -0.05 0.08 0.20 -0.04 3.68 3.86 3h0gG1 PRO 64 HD3 -0.04 0.30 0.26 -0.04 3.65 4.12 3h0gG1 GLY 65 H -0.08 0.17 -0.01 -0.55 8.43 7.96 3h0gG1 GLY 65 HA2 -0.09 0.19 0.74 -0.51 4.01 4.34 3h0gG1 GLY 65 HA3 -0.07 0.03 0.37 -0.51 4.01 3.82 3h0gG1 GLN 66 H -0.24 0.23 -0.25 -0.55 8.47 7.68 3h0gG1 GLN 66 HA -0.50 0.12 0.44 -0.75 4.36 3.66 3h0gG1 GLN 66 HB2 -0.39 -0.09 -0.44 -0.04 2.15 1.20 3h0gG1 GLN 66 HB3 -1.29 -0.14 -0.07 -0.04 2.02 0.47 3h0gG1 GLN 66 HG2 -0.19 -0.03 -0.00 -0.04 2.40 2.14 3h0gG1 GLN 66 HG3 -0.42 -0.00 0.14 -0.04 2.39 2.06 3h0gG1 GLN 66 HE21 -0.01 -0.05 0.07 -0.04 6.97 6.94 3h0gG1 GLN 66 HE22 0.03 -0.06 0.07 -0.04 7.69 7.69 3h0gG1 GLY 67 H -0.29 0.30 0.02 -0.55 8.43 7.92 3h0gG1 GLY 67 HA2 -0.07 0.09 0.35 -0.51 4.01 3.87 3h0gG1 GLY 67 HA3 -0.06 0.12 0.59 -0.51 4.01 4.14 3h0gG1 PHE 68 H -0.53 0.00 -0.29 -0.55 8.34 6.97 3h0gG1 PHE 68 HA 0.10 0.20 0.88 -0.75 4.62 5.05 3h0gG1 PHE 68 HB2 0.07 -0.08 -0.10 -0.04 3.15 2.99 3h0gG1 PHE 68 HB3 0.14 0.42 0.06 -0.04 3.06 3.63 3h0gG1 PHE 68 HD2 0.07 -0.02 -0.35 -0.04 7.28 6.94 3h0gG1 PHE 68 HE2 0.10 -0.04 0.04 -0.04 7.38 7.44 3h0gG1 PHE 68 HZ 0.05 -0.04 0.04 -0.04 7.32 7.33 3h0gG1 ALA 69 H 0.28 0.25 0.09 -0.55 8.40 8.47 3h0gG1 ALA 69 HA -0.06 0.17 0.81 -0.75 4.34 4.51 3h0gG1 ALA 69 HB3 -0.18 0.01 -0.17 -0.04 1.41 1.02 3h0gG1 GLU 70 H -0.18 0.39 0.07 -0.55 8.60 8.33 3h0gG1 GLU 70 HA -0.00 0.25 0.81 -0.75 4.29 4.59 3h0gG1 GLU 70 HB2 -0.06 0.00 0.17 -0.04 2.09 2.16 3h0gG1 GLU 70 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 3h0gG1 GLU 70 HG2 0.05 0.02 -0.15 -0.04 2.34 2.22 3h0gG1 GLU 70 HG3 0.02 0.00 -0.15 -0.04 2.34 2.17 3h0gG1 PHE 71 H 0.18 0.88 0.28 -0.55 8.34 9.12 3h0gG1 PHE 71 HA 0.03 0.10 0.89 -0.75 4.62 4.88 3h0gG1 PHE 71 HB2 0.05 -0.02 0.17 -0.04 3.15 3.30 3h0gG1 PHE 71 HB3 0.03 0.13 -0.03 -0.04 3.06 3.15 3h0gG1 PHE 71 HD2 0.04 0.16 -0.12 -0.04 7.28 7.31 3h0gG1 PHE 71 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.22 3h0gG1 PHE 71 HZ -0.15 0.01 -0.11 -0.04 7.32 7.02 3h0gG1 GLU 72 H 0.08 0.11 0.04 -0.55 8.60 8.27 3h0gG1 GLU 72 HA 0.09 0.05 0.49 -0.75 4.29 4.16 3h0gG1 GLU 72 HB2 0.05 -0.07 0.00 -0.04 2.09 2.04 3h0gG1 GLU 72 HB3 0.05 0.03 -0.06 -0.04 1.99 1.97 3h0gG1 GLU 72 HG2 0.04 0.01 -0.06 -0.04 2.34 2.28 3h0gG1 GLU 72 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.27 3h0gG1 VAL 73 H 0.10 0.40 0.33 -0.55 8.24 8.52 3h0gG1 VAL 73 HA 0.09 0.20 1.10 -0.75 4.13 4.77 3h0gG1 VAL 73 HB 0.14 0.03 0.09 -0.04 2.12 2.34 3h0gG1 VAL 73 HG13 0.13 0.03 -0.22 -0.04 0.97 0.87 3h0gG1 VAL 73 HG23 0.09 0.04 -0.22 -0.04 0.95 0.82 3h0gG1 LYS 74 H 0.07 0.35 0.22 -0.55 8.42 8.51 3h0gG1 LYS 74 HA -0.03 0.30 1.00 -0.75 4.32 4.84 3h0gG1 LYS 74 HB2 0.02 -0.09 0.12 -0.04 1.87 1.88 3h0gG1 LYS 74 HB3 -0.03 0.05 0.00 -0.04 1.79 1.77 3h0gG1 LYS 74 HG2 -0.02 0.06 -0.08 -0.04 1.46 1.38 3h0gG1 LYS 74 HG3 0.02 -0.09 -0.19 -0.04 1.46 1.15 3h0gG1 LYS 74 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.56 3h0gG1 LYS 74 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 3h0gG1 LYS 74 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 3h0gG1 LYS 74 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.82 3h0gG1 TYR 75 H -0.34 0.64 0.32 -0.55 8.29 8.36 3h0gG1 TYR 75 HA 0.00 0.26 0.86 -0.75 4.56 4.93 3h0gG1 TYR 75 HB2 -0.00 0.04 -0.00 -0.04 3.06 3.06 3h0gG1 TYR 75 HB3 -0.00 -0.01 -0.25 -0.04 2.98 2.68 3h0gG1 TYR 75 HD2 -0.01 0.05 -0.50 -0.04 7.15 6.65 3h0gG1 TYR 75 HE2 -0.02 0.02 -0.43 -0.04 6.85 6.38 3h0gG1 ARG 76 H 0.15 0.40 0.24 -0.55 8.46 8.70 3h0gG1 ARG 76 HA 0.01 0.33 0.97 -0.75 4.34 4.90 3h0gG1 ARG 76 HB2 0.07 0.05 0.21 -0.04 1.90 2.19 3h0gG1 ARG 76 HB3 0.06 0.01 0.04 -0.04 1.80 1.87 3h0gG1 ARG 76 HG2 0.02 0.01 -0.10 -0.04 1.67 1.55 3h0gG1 ARG 76 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 3h0gG1 ARG 76 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 3h0gG1 ARG 76 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 3h0gG1 ALA 77 H 0.08 0.66 0.40 -0.55 8.40 8.99 3h0gG1 ALA 77 HA 0.14 0.06 1.05 -0.75 4.34 4.84 3h0gG1 ALA 77 HB3 0.25 0.01 -0.18 -0.04 1.41 1.45 3h0gG1 VAL 78 H 0.12 0.67 0.34 -0.55 8.24 8.83 3h0gG1 VAL 78 HA 0.17 0.35 1.08 -0.75 4.13 4.98 3h0gG1 VAL 78 HB 0.11 -0.13 0.21 -0.04 2.12 2.27 3h0gG1 VAL 78 HG13 0.17 0.01 -0.07 -0.04 0.97 1.04 3h0gG1 VAL 78 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.92 3h0gG1 LEU 79 H 0.28 0.63 0.36 -0.55 8.37 9.10 3h0gG1 LEU 79 HA 0.29 0.29 1.20 -0.75 4.35 5.37 3h0gG1 LEU 79 HB2 0.27 -0.07 -0.04 -0.04 1.64 1.76 3h0gG1 LEU 79 HB3 0.26 0.14 -0.14 -0.04 1.64 1.86 3h0gG1 LEU 79 HG 0.17 -0.11 -0.54 -0.04 1.64 1.12 3h0gG1 LEU 79 HD13 0.14 -0.02 -0.25 -0.04 0.93 0.76 3h0gG1 LEU 79 HD23 0.17 0.02 -0.30 -0.04 0.89 0.74 3h0gG1 TRP 80 H 0.40 0.48 0.26 -0.55 7.97 8.57 3h0gG1 TRP 80 HA -0.10 0.21 1.03 -0.75 4.62 4.99 3h0gG1 TRP 80 HB2 0.10 -0.01 0.00 -0.04 3.23 3.28 3h0gG1 TRP 80 HB3 -0.06 -0.07 0.29 -0.04 3.23 3.35 3h0gG1 TRP 80 HD1 -3.85 0.07 0.04 -0.04 7.22 3.43 3h0gG1 TRP 80 HE1 -0.81 0.00 -0.04 -0.04 10.20 9.31 3h0gG1 TRP 80 HE3 -0.47 -0.05 0.13 -0.04 7.59 7.16 3h0gG1 TRP 80 HZ2 -0.18 -0.04 -0.07 -0.04 7.44 7.11 3h0gG1 TRP 80 HZ3 -0.39 -0.06 0.05 -0.04 7.13 6.68 3h0gG1 TRP 80 HH2 -0.18 -0.07 -0.03 -0.04 7.19 6.87 3h0gG1 ARG 81 H -0.05 0.24 0.02 -0.55 8.46 8.11 3h0gG1 ARG 81 HA -0.37 0.14 0.94 -0.75 4.34 4.30 3h0gG1 ARG 81 HB2 -0.48 0.06 -0.17 -0.04 1.90 1.27 3h0gG1 ARG 81 HB3 -0.05 0.16 -0.31 -0.04 1.80 1.57 3h0gG1 ARG 81 HG2 0.35 -0.07 0.00 -0.04 1.67 1.90 3h0gG1 ARG 81 HG3 0.51 -0.02 -0.01 -0.04 1.67 2.10 3h0gG1 ARG 81 HD2 -0.09 -0.06 -0.05 -0.04 3.22 2.98 3h0gG1 ARG 81 HD3 0.13 0.07 -0.08 -0.04 3.22 3.30 3h0gG1 PRO 82 HA -0.60 0.16 0.66 -0.51 4.44 4.16 3h0gG1 PRO 82 HB2 -0.38 -0.05 -0.14 -0.04 2.28 1.67 3h0gG1 PRO 82 HB3 -0.86 0.05 -0.05 -0.04 2.02 1.12 3h0gG1 PRO 82 HG2 -0.40 -0.03 -0.01 -0.04 2.03 1.55 3h0gG1 PRO 82 HG3 -0.46 0.03 -0.02 -0.04 2.03 1.53 3h0gG1 PRO 82 HD2 -0.47 0.09 0.25 -0.04 3.68 3.52 3h0gG1 PRO 82 HD3 -0.98 0.27 0.04 -0.04 3.65 2.94 3h0gG1 PHE 83 H -0.07 0.23 0.10 -0.55 8.34 8.05 3h0gG1 PHE 83 HA -0.08 0.11 0.71 -0.75 4.62 4.60 3h0gG1 PHE 83 HB2 -0.06 0.00 -0.06 -0.04 3.15 2.99 3h0gG1 PHE 83 HB3 -0.06 0.02 -0.01 -0.04 3.06 2.97 3h0gG1 PHE 83 HD2 -0.07 -0.05 -0.10 -0.04 7.28 7.02 3h0gG1 PHE 83 HE2 0.01 0.05 -0.10 -0.04 7.38 7.31 3h0gG1 PHE 83 HZ -0.17 -0.00 -0.12 -0.04 7.32 6.98 3h0gG1 ARG 84 H 0.07 0.12 0.03 -0.55 8.46 8.13 3h0gG1 ARG 84 HA 0.03 -0.07 0.12 -0.75 4.34 3.66 3h0gG1 ARG 84 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 3h0gG1 ARG 84 HB3 0.03 0.22 -0.19 -0.04 1.80 1.82 3h0gG1 ARG 84 HG2 0.02 -0.18 -0.15 -0.04 1.67 1.32 3h0gG1 ARG 84 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 3h0gG1 ARG 84 HD2 0.02 -0.07 0.17 -0.04 3.22 3.30 3h0gG1 ARG 84 HD3 0.03 0.04 0.07 -0.04 3.22 3.32 3h0gG1 GLY 85 H 0.03 0.50 0.18 -0.55 8.43 8.59 3h0gG1 GLY 85 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 3h0gG1 GLY 85 HA3 0.02 0.12 0.77 -0.51 4.01 4.42 3h0gG1 GLU 86 H 0.03 0.35 -0.00 -0.55 8.60 8.44 3h0gG1 GLU 86 HA 0.02 0.09 0.63 -0.75 4.29 4.27 3h0gG1 GLU 86 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 3h0gG1 GLU 86 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 3h0gG1 GLU 86 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 3h0gG1 GLU 86 HG3 0.09 0.09 -0.10 -0.04 2.34 2.38 3h0gG1 VAL 87 H 0.02 0.18 0.23 -0.55 8.24 8.11 3h0gG1 VAL 87 HA 0.03 0.34 1.03 -0.75 4.13 4.77 3h0gG1 VAL 87 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 3h0gG1 VAL 87 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 3h0gG1 VAL 87 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 3h0gG1 VAL 88 H 0.04 0.37 0.32 -0.55 8.24 8.42 3h0gG1 VAL 88 HA 0.07 0.16 0.82 -0.75 4.13 4.43 3h0gG1 VAL 88 HB 0.10 -0.07 -0.07 -0.04 2.12 2.02 3h0gG1 VAL 88 HG13 0.18 0.06 -0.05 -0.04 0.97 1.11 3h0gG1 VAL 88 HG23 0.05 -0.00 -0.30 -0.04 0.95 0.66 3h0gG1 ASP 89 H 0.08 0.16 0.17 -0.55 8.40 8.26 3h0gG1 ASP 89 HA 0.04 0.20 0.74 -0.75 4.63 4.86 3h0gG1 ASP 89 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 3h0gG1 ASP 89 HB3 0.03 0.05 -0.01 -0.04 2.70 2.72 3h0gG1 ALA 90 H 0.02 0.54 0.29 -0.55 8.40 8.71 3h0gG1 ALA 90 HA 0.03 0.24 0.90 -0.75 4.34 4.75 3h0gG1 ALA 90 HB3 0.04 -0.07 -0.10 -0.04 1.41 1.24 3h0gG1 ILE 91 H 0.02 0.58 0.17 -0.55 8.25 8.47 3h0gG1 ILE 91 HA 0.02 0.06 0.99 -0.75 4.18 4.49 3h0gG1 ILE 91 HB 0.00 0.15 0.20 -0.04 1.89 2.19 3h0gG1 ILE 91 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 3h0gG1 ILE 91 HG13 0.00 -0.07 -0.26 -0.04 1.21 0.85 3h0gG1 ILE 91 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 3h0gG1 ILE 91 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 3h0gG1 VAL 92 H 0.03 0.10 -0.12 -0.55 8.24 7.71 3h0gG1 VAL 92 HA 0.10 -0.06 0.26 -0.75 4.13 3.68 3h0gG1 VAL 92 HB 0.07 -0.17 -0.00 -0.04 2.12 1.97 3h0gG1 VAL 92 HG13 0.19 0.03 -0.34 -0.04 0.97 0.81 3h0gG1 VAL 92 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 3h0gG1 THR 93 H 0.15 0.36 0.23 -0.55 8.28 8.46 3h0gG1 THR 93 HA 0.08 0.19 0.92 -0.75 4.39 4.83 3h0gG1 THR 93 HB 0.07 0.05 0.04 -0.04 4.32 4.44 3h0gG1 THR 93 HG23 0.16 0.45 0.27 -0.04 1.22 2.05 3h0gG1 THR 94 H 0.23 0.27 0.28 -0.55 8.28 8.51 3h0gG1 THR 94 HA 0.13 0.24 0.87 -0.75 4.39 4.88 3h0gG1 THR 94 HB 0.14 -0.02 0.03 -0.04 4.32 4.43 3h0gG1 THR 94 HG23 0.15 0.02 -0.17 -0.04 1.22 1.19 3h0gG1 VAL 95 H 0.09 0.26 0.04 -0.55 8.24 8.08 3h0gG1 VAL 95 HA 0.06 0.14 0.96 -0.75 4.13 4.54 3h0gG1 VAL 95 HB 0.13 0.14 0.05 -0.04 2.12 2.39 3h0gG1 VAL 95 HG13 0.26 -0.03 -0.29 -0.04 0.97 0.87 3h0gG1 VAL 95 HG23 0.38 -0.00 -0.31 -0.04 0.95 0.97 3h0gG1 ASN 96 H -0.09 0.30 0.15 -0.55 8.53 8.35 3h0gG1 ASN 96 HA -0.03 0.28 0.97 -0.75 4.76 5.22 3h0gG1 ASN 96 HB2 -0.13 -0.02 0.01 -0.04 2.88 2.69 3h0gG1 ASN 96 HB3 -0.08 -0.01 -0.00 -0.04 2.79 2.65 3h0gG1 ASN 96 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 3h0gG1 ASN 96 HD22 -0.05 -0.02 -0.07 -0.04 7.74 7.56 3h0gG1 LYS 97 H -0.10 0.21 0.11 -0.55 8.42 8.09 3h0gG1 LYS 97 HA 0.00 0.12 0.32 -0.75 4.32 4.01 3h0gG1 LYS 97 HB2 -0.23 -0.01 0.08 -0.04 1.87 1.67 3h0gG1 LYS 97 HB3 -0.56 0.03 0.20 -0.04 1.79 1.41 3h0gG1 LYS 97 HG2 -0.39 0.04 -0.00 -0.04 1.46 1.07 3h0gG1 LYS 97 HG3 -0.16 -0.01 0.07 -0.04 1.46 1.32 3h0gG1 LYS 97 HD2 -0.17 -0.01 0.03 -0.04 1.69 1.50 3h0gG1 LYS 97 HD3 -0.61 0.01 0.04 -0.04 1.68 1.08 3h0gG1 LYS 97 HE2 0.40 0.05 -0.04 -0.04 2.99 3.36 3h0gG1 LYS 97 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 3h0gG1 MET 98 H -0.12 0.19 -1.39 -0.55 8.47 6.60 3h0gG1 MET 98 HA -0.08 0.19 0.90 -0.75 4.52 4.78 3h0gG1 MET 98 HB2 -0.11 -0.05 -0.11 -0.04 2.15 1.84 3h0gG1 MET 98 HB3 -0.02 -0.02 -0.07 -0.04 2.03 1.87 3h0gG1 MET 98 HG2 -0.08 -0.02 -0.15 -0.04 2.63 2.35 3h0gG1 MET 98 HG3 -0.07 -0.01 -0.04 -0.04 2.56 2.41 3h0gG1 MET 98 HE3 -0.01 -0.02 0.04 -0.04 2.10 2.07 3h0gG1 GLY 99 H -0.29 0.83 0.33 -0.55 8.43 8.75 3h0gG1 GLY 99 HA2 -0.52 0.07 0.28 -0.51 4.01 3.33 3h0gG1 GLY 99 HA3 -0.55 0.02 0.61 -0.51 4.01 3.58 3h0gG1 PHE 100 H -0.45 0.33 0.09 -0.55 8.34 7.75 3h0gG1 PHE 100 HA -0.08 0.24 1.05 -0.75 4.62 5.07 3h0gG1 PHE 100 HB2 -0.18 -0.04 0.17 -0.04 3.15 3.07 3h0gG1 PHE 100 HB3 -0.05 -0.01 -0.01 -0.04 3.06 2.95 3h0gG1 PHE 100 HD2 -0.13 0.04 -0.07 -0.04 7.28 7.09 3h0gG1 PHE 100 HE2 -0.06 0.07 -0.05 -0.04 7.38 7.29 3h0gG1 PHE 100 HZ -0.18 0.08 -0.02 -0.04 7.32 7.15 3h0gG1 PHE 101 H 0.21 0.44 0.12 -0.55 8.34 8.56 3h0gG1 PHE 101 HA 0.21 0.11 0.71 -0.75 4.62 4.89 3h0gG1 PHE 101 HB2 0.13 -0.02 0.18 -0.04 3.15 3.39 3h0gG1 PHE 101 HB3 0.12 0.07 0.25 -0.04 3.06 3.46 3h0gG1 PHE 101 HD2 0.29 0.02 -0.05 -0.04 7.28 7.50 3h0gG1 PHE 101 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3h0gG1 PHE 101 HZ -0.15 0.00 -0.09 -0.04 7.32 7.05 3h0gG1 ALA 102 H 0.23 0.38 0.12 -0.55 8.40 8.59 3h0gG1 ALA 102 HA 0.12 -0.03 0.30 -0.75 4.34 3.97 3h0gG1 ALA 102 HB3 0.08 -0.05 -0.02 -0.04 1.41 1.39 3h0gG1 ASN 103 H 0.05 -0.06 -0.03 -0.55 8.53 7.94 3h0gG1 ASN 103 HA 0.01 -0.02 0.48 -0.75 4.76 4.49 3h0gG1 ASN 103 HB2 0.02 0.16 -0.12 -0.04 2.88 2.89 3h0gG1 ASN 103 HB3 -0.03 0.01 -0.06 -0.04 2.79 2.66 3h0gG1 ASN 103 HD21 -0.00 -0.10 0.02 -0.04 7.03 6.90 3h0gG1 ASN 103 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 3h0gG1 ILE 104 H -0.05 0.47 0.16 -0.55 8.25 8.28 3h0gG1 ILE 104 HA -0.07 0.14 1.08 -0.75 4.18 4.58 3h0gG1 ILE 104 HB 0.13 -0.02 0.13 -0.04 1.89 2.08 3h0gG1 ILE 104 HG12 0.08 0.34 -0.14 -0.04 1.49 1.72 3h0gG1 ILE 104 HG13 0.06 -0.28 -0.29 -0.04 1.21 0.65 3h0gG1 ILE 104 HG23 0.09 0.03 -0.06 -0.04 0.93 0.95 3h0gG1 ILE 104 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.81 3h0gG1 GLY 105 H -0.18 0.16 0.10 -0.55 8.43 7.97 3h0gG1 GLY 105 HA2 -0.23 0.01 0.37 -0.51 4.01 3.65 3h0gG1 GLY 105 HA3 -0.64 0.07 0.48 -0.51 4.01 3.41 3h0gG1 PRO 106 HA -0.17 0.18 0.78 -0.51 4.44 4.72 3h0gG1 PRO 106 HB2 -0.05 0.02 0.05 -0.04 2.28 2.26 3h0gG1 PRO 106 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 3h0gG1 PRO 106 HG2 -0.73 0.04 0.10 -0.04 2.03 1.39 3h0gG1 PRO 106 HG3 -0.16 0.01 0.05 -0.04 2.03 1.89 3h0gG1 PRO 106 HD2 -1.44 0.16 0.32 -0.04 3.68 2.69 3h0gG1 PRO 106 HD3 -0.43 0.08 0.03 -0.04 3.65 3.29 3h0gG1 LEU 107 H -0.80 0.46 0.24 -0.55 8.37 7.72 3h0gG1 LEU 107 HA -0.23 0.14 0.83 -0.75 4.35 4.34 3h0gG1 LEU 107 HB2 0.24 0.01 0.10 -0.04 1.64 1.96 3h0gG1 LEU 107 HB3 0.22 0.05 0.14 -0.04 1.64 2.02 3h0gG1 LEU 107 HG 0.14 -0.05 -0.36 -0.04 1.64 1.32 3h0gG1 LEU 107 HD13 -0.15 -0.10 0.12 -0.04 0.93 0.76 3h0gG1 LEU 107 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.84 3h0gG1 ASN 108 H 0.01 0.22 0.18 -0.55 8.53 8.39 3h0gG1 ASN 108 HA 0.04 0.12 0.83 -0.75 4.76 4.99 3h0gG1 ASN 108 HB2 0.25 -0.01 0.16 -0.04 2.88 3.24 3h0gG1 ASN 108 HB3 0.06 -0.01 -0.08 -0.04 2.79 2.72 3h0gG1 ASN 108 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 3h0gG1 ASN 108 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 3h0gG1 VAL 109 H 0.11 0.18 -0.06 -0.55 8.24 7.91 3h0gG1 VAL 109 HA 0.19 0.25 0.96 -0.75 4.13 4.77 3h0gG1 VAL 109 HB 0.11 -0.09 -0.03 -0.04 2.12 2.08 3h0gG1 VAL 109 HG13 0.10 0.01 -0.22 -0.04 0.97 0.82 3h0gG1 VAL 109 HG23 0.14 0.02 -0.22 -0.04 0.95 0.85 3h0gG1 PHE 110 H 0.31 0.34 0.25 -0.55 8.34 8.69 3h0gG1 PHE 110 HA 0.29 0.24 0.99 -0.75 4.62 5.40 3h0gG1 PHE 110 HB2 0.33 0.05 -0.07 -0.04 3.15 3.42 3h0gG1 PHE 110 HB3 0.16 0.01 0.13 -0.04 3.06 3.32 3h0gG1 PHE 110 HD2 0.23 -0.00 -0.14 -0.04 7.28 7.33 3h0gG1 PHE 110 HE2 -0.34 -0.04 -0.17 -0.04 7.38 6.79 3h0gG1 PHE 110 HZ -0.16 0.27 -0.10 -0.04 7.32 7.29 3h0gG1 VAL 111 H -0.31 0.60 0.22 -0.55 8.24 8.20 3h0gG1 VAL 111 HA -0.14 0.27 0.99 -0.75 4.13 4.49 3h0gG1 VAL 111 HB -0.03 -0.04 -0.05 -0.04 2.12 1.97 3h0gG1 VAL 111 HG13 0.12 0.10 0.23 -0.04 0.97 1.39 3h0gG1 VAL 111 HG23 -0.03 0.06 -0.19 -0.04 0.95 0.75 3h0gG1 SER 112 H -0.28 0.22 0.05 -0.55 8.46 7.91 3h0gG1 SER 112 HA -0.41 0.13 0.45 -0.75 4.49 3.91 3h0gG1 SER 112 HB2 -0.04 0.02 0.11 -0.04 3.95 3.99 3h0gG1 SER 112 HB3 0.06 0.06 0.13 -0.04 3.93 4.14 3h0gG1 SER 113 H -0.14 0.38 0.16 -0.55 8.46 8.31 3h0gG1 SER 113 HA -0.15 0.13 0.36 -0.75 4.49 4.07 3h0gG1 SER 113 HB2 -0.09 0.08 -0.03 -0.04 3.95 3.86 3h0gG1 SER 113 HB3 -0.20 -0.02 -0.25 -0.04 3.93 3.42 3h0gG1 HIS 114 H 0.08 0.03 -0.28 -0.55 8.41 7.69 3h0gG1 HIS 114 HA 0.01 0.15 0.40 -0.75 4.63 4.43 3h0gG1 HIS 114 HB2 0.01 0.03 0.07 -0.04 3.26 3.34 3h0gG1 HIS 114 HB3 0.01 -0.06 0.05 -0.04 3.20 3.16 3h0gG1 HIS 114 HD2 0.02 -0.00 -0.02 -0.04 6.97 6.92 3h0gG1 HIS 114 HE1 0.02 -0.02 -0.12 -0.04 7.75 7.59 3h0gG1 LEU 115 H 0.13 0.52 -0.60 -0.55 8.37 7.87 3h0gG1 LEU 115 HA 0.22 0.13 0.72 -0.75 4.35 4.66 3h0gG1 LEU 115 HB2 0.03 0.20 0.08 -0.04 1.64 1.91 3h0gG1 LEU 115 HB3 0.08 -0.24 0.28 -0.04 1.64 1.71 3h0gG1 LEU 115 HG -0.07 -0.10 -0.13 -0.04 1.64 1.31 3h0gG1 LEU 115 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 3h0gG1 LEU 115 HD23 0.33 0.01 -0.07 -0.04 0.89 1.12 3h0gG1 VAL 116 H 0.07 0.49 -0.41 -0.55 8.24 7.84 3h0gG1 VAL 116 HA 0.02 0.08 0.92 -0.75 4.13 4.39 3h0gG1 VAL 116 HB 0.06 0.16 0.13 -0.04 2.12 2.42 3h0gG1 VAL 116 HG13 0.10 0.04 -0.07 -0.04 0.97 1.00 3h0gG1 VAL 116 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.89 3h0gG1 PRO 117 HA 0.01 0.09 0.32 -0.51 4.44 4.35 3h0gG1 PRO 117 HB2 0.01 -0.18 0.03 -0.04 2.28 2.10 3h0gG1 PRO 117 HB3 -0.00 0.12 0.12 -0.04 2.02 2.21 3h0gG1 PRO 117 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 3h0gG1 PRO 117 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3h0gG1 PRO 117 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 3h0gG1 PRO 117 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 3h0gG1 PRO 118 HA 0.04 0.22 0.51 -0.51 4.44 4.71 3h0gG1 PRO 118 HB2 0.01 0.00 0.09 -0.04 2.28 2.35 3h0gG1 PRO 118 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 3h0gG1 PRO 118 HG2 0.01 0.01 -0.02 -0.04 2.03 1.98 3h0gG1 PRO 118 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 3h0gG1 PRO 118 HD2 0.00 0.07 0.20 -0.04 3.68 3.90 3h0gG1 PRO 118 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 3h0gG1 ASP 119 H 0.03 0.03 -0.50 -0.55 8.40 7.41 3h0gG1 ASP 119 HA 0.02 0.15 0.66 -0.75 4.63 4.71 3h0gG1 ASP 119 HB2 0.01 0.01 -0.00 -0.04 2.71 2.69 3h0gG1 ASP 119 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 3h0gG1 MET 120 H 0.07 0.20 -0.36 -0.55 8.47 7.83 3h0gG1 MET 120 HA 0.10 0.39 0.61 -0.75 4.52 4.87 3h0gG1 MET 120 HB2 0.14 0.03 0.06 -0.04 2.15 2.33 3h0gG1 MET 120 HB3 0.26 0.07 -0.04 -0.04 2.03 2.28 3h0gG1 MET 120 HG2 0.07 0.11 -0.16 -0.04 2.63 2.61 3h0gG1 MET 120 HG3 0.04 -0.19 -0.18 -0.04 2.56 2.19 3h0gG1 MET 120 HE3 -0.03 -0.00 0.05 -0.04 2.10 2.08 3h0gG1 LYS 121 H 0.05 0.28 0.02 -0.55 8.42 8.22 3h0gG1 LYS 121 HA 0.07 0.01 0.40 -0.75 4.32 4.05 3h0gG1 LYS 121 HB2 -0.06 0.03 0.01 -0.04 1.87 1.81 3h0gG1 LYS 121 HB3 -0.22 -0.03 -0.00 -0.04 1.79 1.50 3h0gG1 LYS 121 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 3h0gG1 LYS 121 HG3 -0.01 0.07 -0.07 -0.04 1.46 1.41 3h0gG1 LYS 121 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 3h0gG1 LYS 121 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.47 3h0gG1 LYS 121 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3h0gG1 LYS 121 HE3 -0.02 0.04 0.00 -0.04 2.99 2.97 3h0gG1 PHE 122 H -0.20 0.07 0.16 -0.55 8.34 7.83 3h0gG1 PHE 122 HA -0.50 0.24 0.81 -0.75 4.62 4.42 3h0gG1 PHE 122 HB2 -0.45 -0.02 -0.03 -0.04 3.15 2.62 3h0gG1 PHE 122 HB3 0.45 0.05 0.05 -0.04 3.06 3.57 3h0gG1 PHE 122 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 3h0gG1 PHE 122 HE2 0.01 -0.01 0.04 -0.04 7.38 7.38 3h0gG1 PHE 122 HZ 0.00 -0.02 0.04 -0.04 7.32 7.31 3h0gG1 ASP 123 H -0.24 0.71 0.28 -0.55 8.40 8.60 3h0gG1 ASP 123 HA -0.09 0.19 0.99 -0.75 4.63 4.96 3h0gG1 ASP 123 HB2 -0.07 0.01 0.09 -0.04 2.71 2.69 3h0gG1 ASP 123 HB3 -0.06 -0.18 -0.00 -0.04 2.70 2.42 3h0gG1 PRO 124 HA -0.03 0.19 0.73 -0.51 4.44 4.83 3h0gG1 PRO 124 HB2 0.02 0.05 0.01 -0.04 2.28 2.31 3h0gG1 PRO 124 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 3h0gG1 PRO 124 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 3h0gG1 PRO 124 HG3 0.15 0.05 0.04 -0.04 2.03 2.22 3h0gG1 PRO 124 HD2 -0.00 0.10 0.29 -0.04 3.68 4.02 3h0gG1 PRO 124 HD3 0.23 0.25 -0.16 -0.04 3.65 3.93 3h0gG1 THR 125 H -0.01 0.06 0.01 -0.55 8.28 7.79 3h0gG1 THR 125 HA -0.00 0.15 0.50 -0.75 4.39 4.28 3h0gG1 THR 125 HB -0.01 0.01 -0.01 -0.04 4.32 4.26 3h0gG1 THR 125 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 3h0gG1 ALA 126 H -0.02 -0.06 -0.30 -0.55 8.40 7.46 3h0gG1 ALA 126 HA -0.01 -0.05 0.26 -0.75 4.34 3.79 3h0gG1 ALA 126 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.26 3h0gG1 ASN 127 H -0.00 0.00 0.10 -0.55 8.53 8.08 3h0gG1 ASN 127 HA 0.00 -0.00 0.36 -0.75 4.76 4.37 3h0gG1 ASN 127 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3h0gG1 ASN 127 HB3 0.01 -0.00 0.00 -0.04 2.79 2.75 3h0gG1 ASN 127 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 3h0gG1 ASN 127 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 3h0gG1 PRO 128 HA 0.01 0.19 0.91 -0.51 4.44 5.04 3h0gG1 PRO 128 HB2 0.03 0.01 0.02 -0.04 2.28 2.29 3h0gG1 PRO 128 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 3h0gG1 PRO 128 HG2 0.02 -0.01 0.03 -0.04 2.03 2.02 3h0gG1 PRO 128 HG3 0.02 -0.01 -0.02 -0.04 2.03 1.98 3h0gG1 PRO 128 HD2 0.01 0.00 -0.08 -0.04 3.68 3.57 3h0gG1 PRO 128 HD3 0.01 0.07 -0.07 -0.04 3.65 3.62 3h0gG1 PRO 129 HA -0.05 0.21 0.53 -0.51 4.44 4.61 3h0gG1 PRO 129 HB2 -0.04 0.14 0.11 -0.04 2.28 2.45 3h0gG1 PRO 129 HB3 -0.03 -0.04 0.22 -0.04 2.02 2.13 3h0gG1 PRO 129 HG2 0.02 -0.04 0.09 -0.04 2.03 2.06 3h0gG1 PRO 129 HG3 0.00 -0.03 0.14 -0.04 2.03 2.10 3h0gG1 PRO 129 HD2 0.01 -0.00 0.14 -0.04 3.68 3.79 3h0gG1 PRO 129 HD3 0.00 0.21 0.27 -0.04 3.65 4.09 3h0gG1 ASN 130 H -0.10 0.39 0.34 -0.55 8.53 8.61 3h0gG1 ASN 130 HA 0.08 0.17 0.77 -0.75 4.76 5.02 3h0gG1 ASN 130 HB2 0.09 -0.12 -0.07 -0.04 2.88 2.74 3h0gG1 ASN 130 HB3 0.04 0.17 -0.13 -0.04 2.79 2.84 3h0gG1 ASN 130 HD21 0.00 -0.10 -0.12 -0.04 7.03 6.78 3h0gG1 ASN 130 HD22 0.02 0.04 -0.13 -0.04 7.74 7.63 3h0gG1 TYR 131 H 0.26 0.30 0.06 -0.55 8.29 8.36 3h0gG1 TYR 131 HA 0.13 0.28 0.92 -0.75 4.56 5.14 3h0gG1 TYR 131 HB2 0.61 -0.03 0.13 -0.04 3.06 3.73 3h0gG1 TYR 131 HB3 0.38 0.07 0.04 -0.04 2.98 3.43 3h0gG1 TYR 131 HD2 0.11 0.13 -0.30 -0.04 7.15 7.05 3h0gG1 TYR 131 HE2 -0.14 -0.07 -0.20 -0.04 6.85 6.40 3h0gG1 SER 132 H 0.06 0.07 0.00 -0.55 8.46 8.05 3h0gG1 SER 132 HA 0.08 0.28 0.82 -0.75 4.49 4.91 3h0gG1 SER 132 HB2 0.02 0.05 -0.05 -0.04 3.95 3.93 3h0gG1 SER 132 HB3 0.03 -0.12 0.02 -0.04 3.93 3.82 3h0gG1 GLY 133 H 0.03 0.44 -0.03 -0.55 8.43 8.32 3h0gG1 GLY 133 HA2 0.03 0.50 1.19 -0.51 4.01 5.22 3h0gG1 GLY 133 HA3 0.02 -0.14 0.46 -0.51 4.01 3.85 3h0gG1 GLU 134 H -0.00 0.01 0.08 -0.55 8.60 8.14 3h0gG1 GLU 134 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3h0gG1 GLU 134 HB2 0.01 0.17 0.15 -0.04 2.09 2.38 3h0gG1 GLU 134 HB3 0.02 0.14 0.30 -0.04 1.99 2.42 3h0gG1 GLU 134 HG2 0.00 -0.09 -0.05 -0.04 2.34 2.15 3h0gG1 GLU 134 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33 3h0gG1 ASP 135 H 0.00 0.10 0.11 -0.55 8.40 8.06 3h0gG1 ASP 135 HA 0.00 0.04 0.31 -0.75 4.63 4.23 3h0gG1 ASP 135 HB2 0.00 0.05 0.00 -0.04 2.71 2.72 3h0gG1 ASP 135 HB3 -0.00 0.01 0.13 -0.04 2.70 2.80 3h0gG1 GLN 136 H 0.00 -0.07 -0.25 -0.55 8.47 7.61 3h0gG1 GLN 136 HA 0.00 -0.07 0.37 -0.75 4.36 3.91 3h0gG1 GLN 136 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 3h0gG1 GLN 136 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 3h0gG1 GLN 136 HG2 -0.01 -0.10 0.03 -0.04 2.40 2.28 3h0gG1 GLN 136 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 3h0gG1 GLN 136 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 3h0gG1 GLN 136 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 3h0gG1 VAL 137 H 0.01 0.09 0.19 -0.55 8.24 7.99 3h0gG1 VAL 137 HA 0.05 0.18 0.97 -0.75 4.13 4.57 3h0gG1 VAL 137 HB 0.02 -0.05 0.14 -0.04 2.12 2.19 3h0gG1 VAL 137 HG13 0.04 -0.03 -0.24 -0.04 0.97 0.70 3h0gG1 VAL 137 HG23 0.02 0.10 -0.05 -0.04 0.95 0.98 3h0gG1 ILE 138 H 0.10 0.34 -0.07 -0.55 8.25 8.06 3h0gG1 ILE 138 HA 0.03 0.14 0.90 -0.75 4.18 4.50 3h0gG1 ILE 138 HB 0.05 0.11 0.19 -0.04 1.89 2.19 3h0gG1 ILE 138 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.32 3h0gG1 ILE 138 HG13 -0.03 -0.05 -0.24 -0.04 1.21 0.85 3h0gG1 ILE 138 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.68 3h0gG1 ILE 138 HD13 -0.22 -0.02 -0.03 -0.04 0.88 0.57 3h0gG1 GLU 139 H 0.07 0.16 -0.03 -0.55 8.60 8.25 3h0gG1 GLU 139 HA 0.14 0.29 0.84 -0.75 4.29 4.80 3h0gG1 GLU 139 HB2 0.05 0.01 -0.03 -0.04 2.09 2.08 3h0gG1 GLU 139 HB3 0.06 -0.14 0.10 -0.04 1.99 1.96 3h0gG1 GLU 139 HG2 0.05 0.18 -0.03 -0.04 2.34 2.49 3h0gG1 GLU 139 HG3 0.07 -0.03 -0.12 -0.04 2.34 2.21 3h0gG1 LYS 140 H 0.07 0.22 0.00 -0.55 8.42 8.17 3h0gG1 LYS 140 HA 0.10 0.08 0.19 -0.75 4.32 3.93 3h0gG1 LYS 140 HB2 0.08 -0.04 0.02 -0.04 1.87 1.90 3h0gG1 LYS 140 HB3 0.06 -0.04 0.10 -0.04 1.79 1.86 3h0gG1 LYS 140 HG2 0.06 -0.08 0.24 -0.04 1.46 1.64 3h0gG1 LYS 140 HG3 0.08 0.45 0.01 -0.04 1.46 1.97 3h0gG1 LYS 140 HD2 0.06 -0.12 0.15 -0.04 1.69 1.75 3h0gG1 LYS 140 HD3 0.05 -0.11 0.09 -0.04 1.68 1.67 3h0gG1 LYS 140 HE2 0.04 -0.09 0.12 -0.04 2.99 3.02 3h0gG1 LYS 140 HE3 0.07 0.26 0.19 -0.04 2.99 3.46 3h0gG1 GLY 141 H 0.06 0.15 -1.06 -0.55 8.43 7.04 3h0gG1 GLY 141 HA2 0.03 0.15 0.42 -0.51 4.01 4.10 3h0gG1 GLY 141 HA3 0.03 0.02 0.30 -0.51 4.01 3.85 3h0gG1 SER 142 H 0.03 0.19 -0.06 -0.55 8.46 8.07 3h0gG1 SER 142 HA 0.01 0.11 0.59 -0.75 4.49 4.45 3h0gG1 SER 142 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 3h0gG1 SER 142 HB3 0.02 0.09 -0.13 -0.04 3.93 3.87 3h0gG1 ASN 143 H 0.01 0.15 0.14 -0.55 8.53 8.28 3h0gG1 ASN 143 HA 0.01 -0.01 0.70 -0.75 4.76 4.70 3h0gG1 ASN 143 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 3h0gG1 ASN 143 HB3 0.01 0.17 0.14 -0.04 2.79 3.07 3h0gG1 ASN 143 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3h0gG1 ASN 143 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 3h0gG1 VAL 144 H -0.01 0.05 0.25 -0.55 8.24 7.97 3h0gG1 VAL 144 HA -0.03 0.30 0.94 -0.75 4.13 4.58 3h0gG1 VAL 144 HB -0.09 -0.10 -0.02 -0.04 2.12 1.87 3h0gG1 VAL 144 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 3h0gG1 VAL 144 HG23 -0.15 0.05 -0.16 -0.04 0.95 0.65 3h0gG1 ARG 145 H -0.02 0.61 0.30 -0.55 8.46 8.79 3h0gG1 ARG 145 HA 0.02 0.27 0.98 -0.75 4.34 4.85 3h0gG1 ARG 145 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 3h0gG1 ARG 145 HB3 0.03 0.06 0.02 -0.04 1.80 1.86 3h0gG1 ARG 145 HG2 0.03 0.00 -0.12 -0.04 1.67 1.54 3h0gG1 ARG 145 HG3 0.02 -0.00 -0.13 -0.04 1.67 1.52 3h0gG1 ARG 145 HD2 0.05 0.17 -0.01 -0.04 3.22 3.38 3h0gG1 ARG 145 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.10 3h0gG1 LEU 146 H 0.02 0.41 0.31 -0.55 8.37 8.57 3h0gG1 LEU 146 HA 0.01 0.28 1.01 -0.75 4.35 4.89 3h0gG1 LEU 146 HB2 0.02 -0.01 -0.06 -0.04 1.64 1.55 3h0gG1 LEU 146 HB3 0.02 -0.12 -0.08 -0.04 1.64 1.42 3h0gG1 LEU 146 HG -0.02 0.19 -0.19 -0.04 1.64 1.57 3h0gG1 LEU 146 HD13 -0.05 0.04 -0.62 -0.04 0.93 0.26 3h0gG1 LEU 146 HD23 -0.00 -0.04 -0.26 -0.04 0.89 0.54 3h0gG1 LYS 147 H 0.02 0.37 0.18 -0.55 8.42 8.43 3h0gG1 LYS 147 HA 0.02 0.31 0.90 -0.75 4.32 4.81 3h0gG1 LYS 147 HB2 0.03 -0.11 0.13 -0.04 1.87 1.88 3h0gG1 LYS 147 HB3 0.02 0.10 -0.05 -0.04 1.79 1.82 3h0gG1 LYS 147 HG2 0.03 0.08 -0.17 -0.04 1.46 1.36 3h0gG1 LYS 147 HG3 0.03 -0.06 -0.34 -0.04 1.46 1.05 3h0gG1 LYS 147 HD2 0.03 -0.08 -0.12 -0.04 1.69 1.48 3h0gG1 LYS 147 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.58 3h0gG1 LYS 147 HE2 0.03 0.03 -0.07 -0.04 2.99 2.93 3h0gG1 LYS 147 HE3 0.05 0.11 -0.15 -0.04 2.99 2.96 3h0gG1 ILE 148 H 0.02 0.48 0.06 -0.55 8.25 8.26 3h0gG1 ILE 148 HA 0.03 -0.03 0.30 -0.75 4.18 3.72 3h0gG1 ILE 148 HB 0.01 -0.07 0.14 -0.04 1.89 1.94 3h0gG1 ILE 148 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.30 3h0gG1 ILE 148 HG13 0.01 0.17 0.04 -0.04 1.21 1.40 3h0gG1 ILE 148 HG23 0.01 -0.01 -0.41 -0.04 0.93 0.47 3h0gG1 ILE 148 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.64 3h0gG1 VAL 149 H 0.04 0.67 0.57 -0.55 8.24 8.97 3h0gG1 VAL 149 HA 0.03 0.18 0.94 -0.75 4.13 4.53 3h0gG1 VAL 149 HB 0.04 0.06 0.11 -0.04 2.12 2.29 3h0gG1 VAL 149 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3h0gG1 VAL 149 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 3h0gG1 GLY 150 H 0.04 0.36 0.32 -0.55 8.43 8.61 3h0gG1 GLY 150 HA2 0.03 0.11 0.66 -0.51 4.01 4.31 3h0gG1 GLY 150 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 3h0gG1 THR 151 H 0.02 0.24 0.21 -0.55 8.28 8.19 3h0gG1 THR 151 HA 0.03 0.12 1.04 -0.75 4.39 4.82 3h0gG1 THR 151 HB -0.06 0.07 -0.09 -0.04 4.32 4.20 3h0gG1 THR 151 HG23 -0.06 -0.02 -0.37 -0.04 1.22 0.74 3h0gG1 ARG 152 H 0.05 0.40 0.19 -0.55 8.46 8.55 3h0gG1 ARG 152 HA 0.03 0.13 0.85 -0.75 4.34 4.60 3h0gG1 ARG 152 HB2 0.12 0.09 0.09 -0.04 1.90 2.16 3h0gG1 ARG 152 HB3 0.07 -0.07 0.05 -0.04 1.80 1.81 3h0gG1 ARG 152 HG2 0.06 -0.10 -0.58 -0.04 1.67 1.00 3h0gG1 ARG 152 HG3 0.05 -0.03 -0.10 -0.04 1.67 1.55 3h0gG1 ARG 152 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 3h0gG1 ARG 152 HD3 0.03 0.16 0.15 -0.04 3.22 3.52 3h0gG1 THR 153 H 0.04 0.19 0.09 -0.55 8.28 8.05 3h0gG1 THR 153 HA 0.05 0.38 1.09 -0.75 4.39 5.15 3h0gG1 THR 153 HB 0.01 -0.05 -0.05 -0.04 4.32 4.19 3h0gG1 THR 153 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 3h0gG1 ASP 154 H 0.15 0.37 -0.07 -0.55 8.40 8.30 3h0gG1 ASP 154 HA 0.05 0.11 0.97 -0.75 4.63 5.01 3h0gG1 ASP 154 HB2 0.14 0.03 0.07 -0.04 2.71 2.91 3h0gG1 ASP 154 HB3 0.06 0.02 0.00 -0.04 2.70 2.74 3h0gG1 ALA 155 H 0.04 0.14 0.07 -0.55 8.40 8.10 3h0gG1 ALA 155 HA 0.03 0.01 0.38 -0.75 4.34 4.00 3h0gG1 ALA 155 HB3 0.05 0.10 0.18 -0.04 1.41 1.70 3h0gG1 THR 156 H 0.02 0.04 0.00 -0.55 8.28 7.80 3h0gG1 THR 156 HA 0.00 -0.19 0.33 -0.75 4.39 3.77 3h0gG1 THR 156 HB -0.03 0.58 0.21 -0.04 4.32 5.05 3h0gG1 THR 156 HG23 0.01 -0.06 -0.07 -0.04 1.22 1.05 3h0gG1 GLU 157 H 0.03 0.81 -1.11 -0.55 8.60 7.78 3h0gG1 GLU 157 HA -0.07 0.06 0.42 -0.75 4.29 3.94 3h0gG1 GLU 157 HB2 0.17 0.18 0.06 -0.04 2.09 2.47 3h0gG1 GLU 157 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.92 3h0gG1 GLU 157 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 3h0gG1 GLU 157 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 3h0gG1 ILE 158 H -0.19 0.19 0.18 -0.55 8.25 7.89 3h0gG1 ILE 158 HA -0.05 0.26 1.18 -0.75 4.18 4.81 3h0gG1 ILE 158 HB -0.01 -0.03 0.12 -0.04 1.89 1.92 3h0gG1 ILE 158 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.30 3h0gG1 ILE 158 HG13 -0.01 0.03 -0.37 -0.04 1.21 0.83 3h0gG1 ILE 158 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.63 3h0gG1 ILE 158 HD13 -0.10 0.02 0.04 -0.04 0.88 0.80 3h0gG1 PHE 159 H 0.07 0.92 0.40 -0.55 8.34 9.17 3h0gG1 PHE 159 HA 0.05 0.15 0.78 -0.75 4.62 4.84 3h0gG1 PHE 159 HB2 0.03 -0.08 -0.01 -0.04 3.15 3.05 3h0gG1 PHE 159 HB3 0.04 0.02 0.02 -0.04 3.06 3.09 3h0gG1 PHE 159 HD2 0.03 -0.01 -0.09 -0.04 7.28 7.18 3h0gG1 PHE 159 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 3h0gG1 PHE 159 HZ 0.04 0.00 0.01 -0.04 7.32 7.33 3h0gG1 ALA 160 H 0.16 0.31 0.27 -0.55 8.40 8.59 3h0gG1 ALA 160 HA 0.10 0.13 0.99 -0.75 4.34 4.80 3h0gG1 ALA 160 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 3h0gG1 ILE 161 H 0.08 0.56 0.44 -0.55 8.25 8.77 3h0gG1 ILE 161 HA 0.15 0.25 1.15 -0.75 4.18 4.97 3h0gG1 ILE 161 HB 0.07 -0.06 0.15 -0.04 1.89 2.01 3h0gG1 ILE 161 HG12 0.20 0.01 0.00 -0.04 1.49 1.65 3h0gG1 ILE 161 HG13 0.15 -0.03 -0.34 -0.04 1.21 0.94 3h0gG1 ILE 161 HG23 0.08 0.06 0.06 -0.04 0.93 1.09 3h0gG1 ILE 161 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 3h0gG1 ALA 162 H 0.06 0.42 0.25 -0.55 8.40 8.59 3h0gG1 ALA 162 HA 0.04 0.06 0.91 -0.75 4.34 4.60 3h0gG1 ALA 162 HB3 0.04 -0.00 -0.17 -0.04 1.41 1.24 3h0gG1 THR 163 H 0.03 0.26 0.14 -0.55 8.28 8.16 3h0gG1 THR 163 HA 0.02 0.29 1.00 -0.75 4.39 4.95 3h0gG1 THR 163 HB 0.05 -0.03 0.23 -0.04 4.32 4.53 3h0gG1 THR 163 HG23 0.07 0.01 -0.11 -0.04 1.22 1.14 3h0gG1 MET 164 H 0.02 0.61 0.30 -0.55 8.47 8.86 3h0gG1 MET 164 HA -0.01 0.15 0.90 -0.75 4.52 4.81 3h0gG1 MET 164 HB2 -0.02 0.09 0.19 -0.04 2.15 2.36 3h0gG1 MET 164 HB3 -0.04 -0.02 0.16 -0.04 2.03 2.09 3h0gG1 MET 164 HG2 -0.03 -0.07 -0.37 -0.04 2.63 2.11 3h0gG1 MET 164 HG3 -0.11 0.00 -0.06 -0.04 2.56 2.36 3h0gG1 MET 164 HE3 -0.08 -0.04 0.08 -0.04 2.10 2.01 3h0gG1 LYS 165 H 0.02 -0.01 0.03 -0.55 8.42 7.91 3h0gG1 LYS 165 HA 0.01 0.13 0.45 -0.75 4.32 4.15 3h0gG1 LYS 165 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 3h0gG1 LYS 165 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 3h0gG1 LYS 165 HG2 0.01 0.06 -0.06 -0.04 1.46 1.43 3h0gG1 LYS 165 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 3h0gG1 LYS 165 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 3h0gG1 LYS 165 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3h0gG1 LYS 165 HE2 -0.04 0.08 -0.01 -0.04 2.99 2.98 3h0gG1 LYS 165 HE3 0.06 -0.04 0.04 -0.04 2.99 3.01 3h0gG1 GLU 166 H 0.02 -0.00 -0.22 -0.55 8.60 7.86 3h0gG1 GLU 166 HA 0.02 0.11 0.62 -0.75 4.29 4.30 3h0gG1 GLU 166 HB2 0.04 0.02 -0.06 -0.04 2.09 2.05 3h0gG1 GLU 166 HB3 0.05 0.03 0.06 -0.04 1.99 2.10 3h0gG1 GLU 166 HG2 0.03 -0.09 -0.04 -0.04 2.34 2.19 3h0gG1 GLU 166 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 3h0gG1 ASP 167 H 0.06 0.06 0.13 -0.55 8.40 8.10 3h0gG1 ASP 167 HA -0.04 0.07 0.48 -0.75 4.63 4.38 3h0gG1 ASP 167 HB2 0.17 -0.01 0.10 -0.04 2.71 2.93 3h0gG1 ASP 167 HB3 -0.05 0.01 0.04 -0.04 2.70 2.66 3h0gG1 TYR 168 H -0.22 0.10 0.18 -0.55 8.29 7.80 3h0gG1 TYR 168 HA -0.00 0.01 0.32 -0.75 4.56 4.13 3h0gG1 TYR 168 HB2 -0.00 0.27 0.00 -0.04 3.06 3.29 3h0gG1 TYR 168 HB3 -0.00 -0.01 0.19 -0.04 2.98 3.11 3h0gG1 TYR 168 HD2 -0.00 0.02 -0.19 -0.04 7.15 6.94 3h0gG1 TYR 168 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3h0gG1 LEU 169 H 0.01 0.17 -0.05 -0.55 8.37 7.95 3h0gG1 LEU 169 HA 0.03 0.14 0.78 -0.75 4.35 4.54 3h0gG1 LEU 169 HB2 0.01 0.17 -0.07 -0.04 1.64 1.71 3h0gG1 LEU 169 HB3 0.00 0.10 0.17 -0.04 1.64 1.87 3h0gG1 LEU 169 HG 0.06 0.11 -0.62 -0.04 1.64 1.15 3h0gG1 LEU 169 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 3h0gG1 LEU 169 HD23 0.04 0.01 -0.29 -0.04 0.89 0.61 3h0gG1 GLY 170 H -0.02 0.53 0.35 -0.55 8.43 8.75 3h0gG1 GLY 170 HA2 -0.09 0.01 0.35 -0.51 4.01 3.78 3h0gG1 GLY 170 HA3 -0.05 0.20 1.05 -0.51 4.01 4.70 3h0gG1 VAL 171 H -0.06 0.11 0.14 -0.55 8.24 7.88 3h0gG1 VAL 171 HA -0.05 0.07 0.30 -0.75 4.13 3.70 3h0gG1 VAL 171 HB -0.02 -0.03 0.06 -0.04 2.12 2.08 3h0gG1 VAL 171 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 3h0gG1 VAL 171 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.81 3h0gG1 LEU 172 H -0.01 0.30 0.09 -0.55 8.37 8.20 3h0gG1 LEU 172 HA 0.01 0.23 0.75 -0.75 4.35 4.58 3h0gG1 LEU 172 HB2 0.00 0.29 0.18 -0.04 1.64 2.07 3h0gG1 LEU 172 HB3 0.01 -0.08 0.05 -0.04 1.64 1.58 3h0gG1 LEU 172 HG -0.00 0.03 -0.08 -0.04 1.64 1.54 3h0gG1 LEU 172 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.53 3h0gG1 LEU 172 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75