============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 19 1.000 10.035 -10.036 12.036 -99.200 -91.000 TYR 24 0.840 0.140 -15.477 9.134 -99.200 -91.000 PHE 81 1.000 4.498 -27.549 5.132 -99.200 -91.000 PHE 86 1.000 12.600 -29.534 -0.278 -99.200 -91.000 TYR 105 0.840 -0.701 -16.584 0.501 -99.200 -91.000 PHE 109 1.000 11.740 -12.829 1.342 -99.200 -91.000 HIS 126 0.900 20.115 -18.878 20.074 -99.200 -91.000 TYR 133 0.840 19.973 -11.686 16.517 -99.200 -91.000 HIS 134 0.900 24.777 -6.987 8.449 -99.200 -91.000 PHE 137 1.000 24.034 -3.925 6.166 -99.200 -91.000 TYR 171 0.840 18.948 -17.777 -6.208 -99.200 -91.000 HIS 172 0.900 22.298 -15.313 -9.616 -99.200 -91.000 TYR 181 0.840 8.074 -26.540 -10.150 -99.200 -91.000 TYR 182 0.840 7.274 -23.728 -6.322 -99.200 -91.000 TYR 193 0.840 6.156 -16.219 -7.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpqA1 MET 1 HA -0.06 -0.13 0.26 -0.75 4.52 3.83 3hpqA1 MET 1 HB2 -0.06 0.02 0.06 -0.04 2.15 2.12 3hpqA1 MET 1 HB3 -0.13 -0.00 -0.00 -0.04 2.03 1.86 3hpqA1 MET 1 HG2 -0.09 -0.06 -0.27 -0.04 2.63 2.17 3hpqA1 MET 1 HG3 0.03 -0.03 0.01 -0.04 2.56 2.53 3hpqA1 MET 1 HE3 -0.99 -0.02 -0.13 -0.04 2.10 0.92 3hpqA1 ARG 2 H -0.12 0.07 0.21 -0.55 8.46 8.08 3hpqA1 ARG 2 HA -0.40 0.32 1.17 -0.75 4.34 4.67 3hpqA1 ARG 2 HB2 -0.25 -0.01 0.22 -0.04 1.90 1.82 3hpqA1 ARG 2 HB3 -0.40 -0.06 0.07 -0.04 1.80 1.37 3hpqA1 ARG 2 HG2 -2.13 -0.02 0.03 -0.04 1.67 -0.49 3hpqA1 ARG 2 HG3 -0.79 -0.02 -0.00 -0.04 1.67 0.82 3hpqA1 ARG 2 HD2 -0.22 0.07 -0.04 -0.04 3.22 2.99 3hpqA1 ARG 2 HD3 -0.20 0.00 -0.05 -0.04 3.22 2.94 3hpqA1 ILE 3 H -0.16 0.60 0.46 -0.55 8.25 8.59 3hpqA1 ILE 3 HA -0.01 0.29 1.19 -0.75 4.18 4.89 3hpqA1 ILE 3 HB -0.02 -0.07 0.01 -0.04 1.89 1.78 3hpqA1 ILE 3 HG12 -0.01 0.05 -0.26 -0.04 1.49 1.22 3hpqA1 ILE 3 HG13 -0.10 0.01 -0.53 -0.04 1.21 0.56 3hpqA1 ILE 3 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 3hpqA1 ILE 3 HD13 -0.18 0.00 -0.18 -0.04 0.88 0.48 3hpqA1 ILE 4 H -0.03 0.60 0.41 -0.55 8.25 8.68 3hpqA1 ILE 4 HA 0.03 0.22 1.06 -0.75 4.18 4.74 3hpqA1 ILE 4 HB -0.20 -0.05 0.21 -0.04 1.89 1.80 3hpqA1 ILE 4 HG12 0.06 0.06 0.06 -0.04 1.49 1.62 3hpqA1 ILE 4 HG13 -0.03 -0.03 -0.32 -0.04 1.21 0.79 3hpqA1 ILE 4 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.66 3hpqA1 ILE 4 HD13 -0.21 -0.00 -0.04 -0.04 0.88 0.58 3hpqA1 LEU 5 H 0.03 0.61 0.31 -0.55 8.37 8.77 3hpqA1 LEU 5 HA 0.10 0.25 1.06 -0.75 4.35 5.01 3hpqA1 LEU 5 HB2 -0.03 -0.11 0.18 -0.04 1.64 1.63 3hpqA1 LEU 5 HB3 -0.08 -0.04 0.00 -0.04 1.64 1.49 3hpqA1 LEU 5 HG 0.04 0.07 -0.15 -0.04 1.64 1.56 3hpqA1 LEU 5 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.71 3hpqA1 LEU 5 HD23 0.24 0.02 -0.16 -0.04 0.89 0.95 3hpqA1 LEU 6 H 0.13 0.85 0.32 -0.55 8.37 9.12 3hpqA1 LEU 6 HA 0.09 0.17 0.89 -0.75 4.35 4.74 3hpqA1 LEU 6 HB2 0.08 0.05 -0.14 -0.04 1.64 1.60 3hpqA1 LEU 6 HB3 0.17 -0.07 -0.11 -0.04 1.64 1.59 3hpqA1 LEU 6 HG 0.16 -0.03 -0.11 -0.04 1.64 1.63 3hpqA1 LEU 6 HD13 0.07 0.03 -0.26 -0.04 0.93 0.74 3hpqA1 LEU 6 HD23 0.29 0.00 -0.26 -0.04 0.89 0.88 3hpqA1 GLY 7 H 0.18 0.24 0.13 -0.55 8.43 8.43 3hpqA1 GLY 7 HA2 0.13 0.05 0.37 -0.51 4.01 4.05 3hpqA1 GLY 7 HA3 0.03 0.11 0.74 -0.51 4.01 4.38 3hpqA1 ALA 8 H -0.27 0.16 0.16 -0.55 8.40 7.90 3hpqA1 ALA 8 HA -1.79 0.08 0.45 -0.75 4.34 2.33 3hpqA1 ALA 8 HB3 -0.48 0.02 0.10 -0.04 1.41 1.01 3hpqA1 PRO 9 HA -0.11 -0.02 0.52 -0.51 4.44 4.31 3hpqA1 PRO 9 HB2 -0.07 0.04 0.03 -0.04 2.28 2.24 3hpqA1 PRO 9 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 3hpqA1 PRO 9 HG2 -0.06 0.04 -0.11 -0.04 2.03 1.85 3hpqA1 PRO 9 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 3hpqA1 PRO 9 HD2 -0.34 0.09 0.20 -0.04 3.68 3.60 3hpqA1 PRO 9 HD3 -0.56 0.12 0.22 -0.04 3.65 3.40 3hpqA1 GLY 10 H -0.07 0.07 0.18 -0.55 8.43 8.05 3hpqA1 GLY 10 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.73 3hpqA1 GLY 10 HA3 -0.01 0.17 0.38 -0.51 4.01 4.04 3hpqA1 ALA 11 H -0.11 0.27 -0.24 -0.55 8.40 7.77 3hpqA1 ALA 11 HA -0.01 0.16 0.30 -0.75 4.34 4.04 3hpqA1 ALA 11 HB3 -0.06 -0.02 -0.06 -0.04 1.41 1.24 3hpqA1 GLY 12 H -0.12 -0.14 -0.23 -0.55 8.43 7.39 3hpqA1 GLY 12 HA2 -0.04 0.01 0.14 -0.51 4.01 3.62 3hpqA1 GLY 12 HA3 0.03 0.36 0.78 -0.51 4.01 4.67 3hpqA1 LYS 13 H -0.36 0.01 -0.02 -0.55 8.42 7.50 3hpqA1 LYS 13 HA -0.91 0.17 0.18 -0.75 4.32 3.01 3hpqA1 LYS 13 HB2 -0.26 -0.09 0.02 -0.04 1.87 1.50 3hpqA1 LYS 13 HB3 -0.33 0.09 -0.09 -0.04 1.79 1.42 3hpqA1 LYS 13 HG2 -1.13 0.12 -0.19 -0.04 1.46 0.22 3hpqA1 LYS 13 HG3 -0.51 -0.13 -0.10 -0.04 1.46 0.67 3hpqA1 LYS 13 HD2 -0.16 0.11 -0.36 -0.04 1.69 1.23 3hpqA1 LYS 13 HD3 -0.15 0.02 -0.57 -0.04 1.68 0.94 3hpqA1 LYS 13 HE2 -0.14 -0.13 -0.09 -0.04 2.99 2.59 3hpqA1 LYS 13 HE3 -0.06 0.06 -0.08 -0.04 2.99 2.87 3hpqA1 GLY 14 H -0.15 0.04 -0.09 -0.55 8.43 7.69 3hpqA1 GLY 14 HA2 -0.09 0.11 0.36 -0.51 4.01 3.89 3hpqA1 GLY 14 HA3 -0.09 0.07 0.23 -0.51 4.01 3.71 3hpqA1 THR 15 H -0.09 -0.01 -0.42 -0.55 8.28 7.21 3hpqA1 THR 15 HA -0.17 0.07 0.39 -0.75 4.39 3.92 3hpqA1 THR 15 HB -0.00 0.15 0.08 -0.04 4.32 4.50 3hpqA1 THR 15 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 3hpqA1 GLN 16 H 0.00 0.50 -0.14 -0.55 8.47 8.29 3hpqA1 GLN 16 HA 0.21 0.05 0.43 -0.75 4.36 4.30 3hpqA1 GLN 16 HB2 0.30 0.07 -0.00 -0.04 2.15 2.47 3hpqA1 GLN 16 HB3 0.29 -0.01 -0.05 -0.04 2.02 2.21 3hpqA1 GLN 16 HG2 0.26 0.09 -0.01 -0.04 2.40 2.70 3hpqA1 GLN 16 HG3 0.47 -0.01 -0.13 -0.04 2.39 2.68 3hpqA1 GLN 16 HE21 0.22 0.21 0.05 -0.04 6.97 7.41 3hpqA1 GLN 16 HE22 0.19 0.00 -0.04 -0.04 7.69 7.81 3hpqA1 ALA 17 H -0.04 0.42 -0.28 -0.55 8.40 7.95 3hpqA1 ALA 17 HA 0.04 0.03 0.34 -0.75 4.34 3.99 3hpqA1 ALA 17 HB3 -0.03 0.04 0.03 -0.04 1.41 1.40 3hpqA1 GLN 18 H -0.19 0.36 -0.40 -0.55 8.47 7.70 3hpqA1 GLN 18 HA -0.11 0.03 0.37 -0.75 4.36 3.90 3hpqA1 GLN 18 HB2 -0.64 0.14 0.11 -0.04 2.15 1.71 3hpqA1 GLN 18 HB3 -0.29 -0.04 0.02 -0.04 2.02 1.67 3hpqA1 GLN 18 HG2 -0.22 0.26 0.13 -0.04 2.40 2.52 3hpqA1 GLN 18 HG3 -0.26 -0.09 0.07 -0.04 2.39 2.06 3hpqA1 GLN 18 HE21 -0.05 0.03 -0.02 -0.04 6.97 6.89 3hpqA1 GLN 18 HE22 -0.11 0.00 0.02 -0.04 7.69 7.56 3hpqA1 PHE 19 H -0.27 0.27 -0.26 -0.55 8.34 7.52 3hpqA1 PHE 19 HA 0.00 0.05 0.41 -0.75 4.62 4.32 3hpqA1 PHE 19 HB2 0.03 0.11 0.10 -0.04 3.15 3.35 3hpqA1 PHE 19 HB3 0.00 0.01 -0.00 -0.04 3.06 3.03 3hpqA1 PHE 19 HD2 0.01 0.01 0.01 -0.04 7.28 7.26 3hpqA1 PHE 19 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 3hpqA1 PHE 19 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.19 3hpqA1 ILE 20 H 0.16 0.34 -0.14 -0.55 8.25 8.06 3hpqA1 ILE 20 HA 0.26 0.05 0.36 -0.75 4.18 4.10 3hpqA1 ILE 20 HB 0.11 0.04 0.06 -0.04 1.89 2.05 3hpqA1 ILE 20 HG12 0.15 0.02 -0.09 -0.04 1.49 1.53 3hpqA1 ILE 20 HG13 0.17 0.00 -0.03 -0.04 1.21 1.31 3hpqA1 ILE 20 HG23 0.12 0.01 -0.23 -0.04 0.93 0.79 3hpqA1 ILE 20 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.74 3hpqA1 MET 21 H 0.07 0.53 -0.17 -0.55 8.47 8.36 3hpqA1 MET 21 HA 0.09 0.18 0.38 -0.75 4.52 4.41 3hpqA1 MET 21 HB2 0.04 -0.08 0.08 -0.04 2.15 2.15 3hpqA1 MET 21 HB3 0.02 0.05 0.15 -0.04 2.03 2.20 3hpqA1 MET 21 HG2 0.02 -0.02 -0.27 -0.04 2.63 2.32 3hpqA1 MET 21 HG3 0.04 0.21 -0.08 -0.04 2.56 2.69 3hpqA1 MET 21 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.06 3hpqA1 GLU 22 H 0.05 0.39 -0.18 -0.55 8.60 8.30 3hpqA1 GLU 22 HA 0.02 0.04 0.40 -0.75 4.29 4.00 3hpqA1 GLU 22 HB2 0.03 -0.04 0.03 -0.04 2.09 2.06 3hpqA1 GLU 22 HB3 0.03 -0.05 0.10 -0.04 1.99 2.03 3hpqA1 GLU 22 HG2 0.10 0.15 0.21 -0.04 2.34 2.76 3hpqA1 GLU 22 HG3 0.07 0.17 0.13 -0.04 2.34 2.67 3hpqA1 LYS 23 H 0.01 0.43 -0.20 -0.55 8.42 8.12 3hpqA1 LYS 23 HA -0.13 0.02 0.42 -0.75 4.32 3.88 3hpqA1 LYS 23 HB2 -0.14 -0.07 0.07 -0.04 1.87 1.69 3hpqA1 LYS 23 HB3 -0.25 0.06 0.11 -0.04 1.79 1.66 3hpqA1 LYS 23 HG2 -1.31 0.06 -0.27 -0.04 1.46 -0.09 3hpqA1 LYS 23 HG3 -0.38 -0.03 0.04 -0.04 1.46 1.04 3hpqA1 LYS 23 HD2 -0.19 -0.06 -0.03 -0.04 1.69 1.37 3hpqA1 LYS 23 HD3 -0.30 -0.02 -0.07 -0.04 1.68 1.24 3hpqA1 LYS 23 HE2 -0.12 -0.05 -0.03 -0.04 2.99 2.75 3hpqA1 LYS 23 HE3 -0.36 0.06 -0.07 -0.04 2.99 2.58 3hpqA1 TYR 24 H 0.08 0.51 -0.12 -0.55 8.29 8.20 3hpqA1 TYR 24 HA 0.00 0.18 0.78 -0.75 4.56 4.77 3hpqA1 TYR 24 HB2 0.00 0.04 -0.02 -0.04 3.06 3.05 3hpqA1 TYR 24 HB3 -0.00 0.06 0.05 -0.04 2.98 3.05 3hpqA1 TYR 24 HD2 -0.00 0.07 -0.01 -0.04 7.15 7.17 3hpqA1 TYR 24 HE2 -0.03 -0.03 -0.12 -0.04 6.85 6.63 3hpqA1 GLY 25 H 0.05 0.25 -0.28 -0.55 8.43 7.91 3hpqA1 GLY 25 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 3hpqA1 GLY 25 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 3hpqA1 ILE 26 H 0.10 0.11 -0.22 -0.55 8.25 7.68 3hpqA1 ILE 26 HA 0.07 0.32 0.82 -0.75 4.18 4.64 3hpqA1 ILE 26 HB 0.07 -0.02 -0.39 -0.04 1.89 1.51 3hpqA1 ILE 26 HG12 0.12 -0.04 -0.22 -0.04 1.49 1.31 3hpqA1 ILE 26 HG13 0.07 -0.16 -0.35 -0.04 1.21 0.73 3hpqA1 ILE 26 HG23 0.04 0.12 -0.33 -0.04 0.93 0.72 3hpqA1 ILE 26 HD13 -0.02 -0.00 -0.31 -0.04 0.88 0.50 3hpqA1 PRO 27 HA 0.04 -0.00 0.40 -0.51 4.44 4.38 3hpqA1 PRO 27 HB2 0.05 -0.03 -0.12 -0.04 2.28 2.14 3hpqA1 PRO 27 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 3hpqA1 PRO 27 HG2 0.06 -0.01 -0.22 -0.04 2.03 1.82 3hpqA1 PRO 27 HG3 0.05 0.00 0.02 -0.04 2.03 2.06 3hpqA1 PRO 27 HD2 0.14 0.16 0.31 -0.04 3.68 4.26 3hpqA1 PRO 27 HD3 0.08 0.33 0.29 -0.04 3.65 4.30 3hpqA1 GLN 28 H 0.03 0.11 0.17 -0.55 8.47 8.23 3hpqA1 GLN 28 HA 0.05 0.14 0.74 -0.75 4.36 4.53 3hpqA1 GLN 28 HB2 0.01 0.06 0.04 -0.04 2.15 2.22 3hpqA1 GLN 28 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3hpqA1 GLN 28 HG2 0.00 -0.10 -0.40 -0.04 2.40 1.87 3hpqA1 GLN 28 HG3 0.01 0.01 -0.10 -0.04 2.39 2.26 3hpqA1 GLN 28 HE21 -0.05 0.01 -0.08 -0.04 6.97 6.81 3hpqA1 GLN 28 HE22 -0.03 0.07 -0.11 -0.04 7.69 7.58 3hpqA1 ILE 29 H 0.06 0.95 0.33 -0.55 8.25 9.03 3hpqA1 ILE 29 HA -0.02 0.16 0.86 -0.75 4.18 4.42 3hpqA1 ILE 29 HB 0.02 0.00 0.16 -0.04 1.89 2.04 3hpqA1 ILE 29 HG12 -0.05 0.03 -0.22 -0.04 1.49 1.21 3hpqA1 ILE 29 HG13 0.04 0.12 -0.22 -0.04 1.21 1.11 3hpqA1 ILE 29 HG23 -0.12 -0.03 -0.14 -0.04 0.93 0.59 3hpqA1 ILE 29 HD13 -0.32 0.01 -0.14 -0.04 0.88 0.39 3hpqA1 SER 30 H -0.01 0.30 -0.01 -0.55 8.46 8.19 3hpqA1 SER 30 HA 0.01 0.45 0.98 -0.75 4.49 5.18 3hpqA1 SER 30 HB2 -0.01 0.09 0.01 -0.04 3.95 4.00 3hpqA1 SER 30 HB3 -0.01 0.08 0.15 -0.04 3.93 4.10 3hpqA1 THR 31 H 0.04 0.36 0.14 -0.55 8.28 8.27 3hpqA1 THR 31 HA -0.01 0.12 0.43 -0.75 4.39 4.18 3hpqA1 THR 31 HB 0.06 -0.03 -0.03 -0.04 4.32 4.29 3hpqA1 THR 31 HG23 0.08 0.03 -0.11 -0.04 1.22 1.17 3hpqA1 GLY 32 H 0.01 0.17 -0.08 -0.55 8.43 7.99 3hpqA1 GLY 32 HA2 0.01 0.09 0.44 -0.51 4.01 4.03 3hpqA1 GLY 32 HA3 -0.00 0.07 0.26 -0.51 4.01 3.84 3hpqA1 ASP 33 H -0.01 0.10 -0.29 -0.55 8.40 7.65 3hpqA1 ASP 33 HA -0.02 0.07 0.44 -0.75 4.63 4.38 3hpqA1 ASP 33 HB2 -0.02 0.06 0.09 -0.04 2.71 2.81 3hpqA1 ASP 33 HB3 -0.02 0.11 -0.05 -0.04 2.70 2.70 3hpqA1 MET 34 H -0.01 0.40 -0.18 -0.55 8.47 8.13 3hpqA1 MET 34 HA -0.02 0.11 0.48 -0.75 4.52 4.33 3hpqA1 MET 34 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 3hpqA1 MET 34 HB3 -0.03 0.00 -0.00 -0.04 2.03 1.96 3hpqA1 MET 34 HG2 -0.03 0.01 -0.00 -0.04 2.63 2.57 3hpqA1 MET 34 HG3 -0.03 0.31 0.04 -0.04 2.56 2.84 3hpqA1 MET 34 HE3 -0.08 -0.01 -0.24 -0.04 2.10 1.73 3hpqA1 LEU 35 H -0.01 0.57 -0.08 -0.55 8.37 8.30 3hpqA1 LEU 35 HA -0.01 0.02 0.40 -0.75 4.35 4.01 3hpqA1 LEU 35 HB2 0.00 0.08 0.15 -0.04 1.64 1.84 3hpqA1 LEU 35 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 3hpqA1 LEU 35 HG 0.00 0.11 0.11 -0.04 1.64 1.82 3hpqA1 LEU 35 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 3hpqA1 LEU 35 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 3hpqA1 ARG 36 H -0.01 0.46 -0.27 -0.55 8.46 8.08 3hpqA1 ARG 36 HA -0.01 0.01 0.43 -0.75 4.34 4.02 3hpqA1 ARG 36 HB2 -0.01 0.12 0.10 -0.04 1.90 2.07 3hpqA1 ARG 36 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.71 3hpqA1 ARG 36 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 3hpqA1 ARG 36 HG3 -0.01 0.14 0.07 -0.04 1.67 1.83 3hpqA1 ARG 36 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3hpqA1 ARG 36 HD3 -0.01 -0.08 -0.03 -0.04 3.22 3.06 3hpqA1 ALA 37 H -0.02 0.42 -0.30 -0.55 8.40 7.96 3hpqA1 ALA 37 HA -0.02 0.03 0.51 -0.75 4.34 4.11 3hpqA1 ALA 37 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 3hpqA1 ALA 38 H -0.01 0.64 -0.12 -0.55 8.40 8.36 3hpqA1 ALA 38 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 3hpqA1 ALA 38 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 3hpqA1 VAL 39 H -0.01 0.54 -0.19 -0.55 8.24 8.03 3hpqA1 VAL 39 HA -0.01 0.04 0.48 -0.75 4.13 3.89 3hpqA1 VAL 39 HB -0.01 0.12 0.13 -0.04 2.12 2.31 3hpqA1 VAL 39 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3hpqA1 VAL 39 HG23 -0.01 0.08 0.00 -0.04 0.95 0.98 3hpqA1 LYS 40 H -0.01 0.43 -0.27 -0.55 8.42 8.01 3hpqA1 LYS 40 HA -0.01 -0.01 0.32 -0.75 4.32 3.86 3hpqA1 LYS 40 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 3hpqA1 LYS 40 HB3 -0.02 0.09 0.23 -0.04 1.79 2.05 3hpqA1 LYS 40 HG2 -0.02 0.04 -0.26 -0.04 1.46 1.17 3hpqA1 LYS 40 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.35 3hpqA1 LYS 40 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.53 3hpqA1 LYS 40 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 3hpqA1 LYS 40 HE2 -0.02 0.08 0.10 -0.04 2.99 3.10 3hpqA1 LYS 40 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 3hpqA1 SER 41 H -0.01 0.58 -0.08 -0.55 8.46 8.40 3hpqA1 SER 41 HA -0.01 0.12 0.58 -0.75 4.49 4.42 3hpqA1 SER 41 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 3hpqA1 SER 41 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 3hpqA1 GLY 42 H -0.01 0.39 -0.34 -0.55 8.43 7.92 3hpqA1 GLY 42 HA2 -0.01 0.01 0.30 -0.51 4.01 3.81 3hpqA1 GLY 42 HA3 -0.01 0.04 0.50 -0.51 4.01 4.03 3hpqA1 SER 43 H -0.01 0.21 -0.03 -0.55 8.46 8.09 3hpqA1 SER 43 HA -0.01 0.06 0.36 -0.75 4.49 4.15 3hpqA1 SER 43 HB2 -0.01 -0.03 -0.09 -0.04 3.95 3.78 3hpqA1 SER 43 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.82 3hpqA1 GLU 44 H -0.01 0.16 0.15 -0.55 8.60 8.35 3hpqA1 GLU 44 HA -0.01 0.09 0.37 -0.75 4.29 3.99 3hpqA1 GLU 44 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 3hpqA1 GLU 44 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 3hpqA1 GLU 44 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 3hpqA1 GLU 44 HG3 -0.01 -0.05 -0.09 -0.04 2.34 2.16 3hpqA1 LEU 45 H -0.01 0.13 -0.20 -0.55 8.37 7.74 3hpqA1 LEU 45 HA -0.01 0.07 0.63 -0.75 4.35 4.28 3hpqA1 LEU 45 HB2 -0.01 0.02 0.03 -0.04 1.64 1.63 3hpqA1 LEU 45 HB3 -0.02 0.03 0.13 -0.04 1.64 1.74 3hpqA1 LEU 45 HG -0.02 -0.01 -0.17 -0.04 1.64 1.41 3hpqA1 LEU 45 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3hpqA1 LEU 45 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.67 3hpqA1 GLY 46 H -0.01 0.18 0.14 -0.55 8.43 8.19 3hpqA1 GLY 46 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.70 3hpqA1 GLY 46 HA3 -0.01 0.26 0.79 -0.51 4.01 4.54 3hpqA1 LYS 47 H -0.01 0.55 -0.23 -0.55 8.42 8.18 3hpqA1 LYS 47 HA -0.01 0.10 0.12 -0.75 4.32 3.78 3hpqA1 LYS 47 HB2 -0.01 0.26 -0.24 -0.04 1.87 1.84 3hpqA1 LYS 47 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 3hpqA1 LYS 47 HG2 -0.00 -0.11 -0.21 -0.04 1.46 1.09 3hpqA1 LYS 47 HG3 -0.01 0.06 -0.01 -0.04 1.46 1.46 3hpqA1 LYS 47 HD2 -0.00 -0.07 -0.10 -0.04 1.69 1.47 3hpqA1 LYS 47 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 3hpqA1 LYS 47 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 3hpqA1 LYS 47 HE3 -0.01 0.16 -0.09 -0.04 2.99 3.02 3hpqA1 GLN 48 H -0.00 0.05 -0.34 -0.55 8.47 7.63 3hpqA1 GLN 48 HA -0.00 0.12 0.29 -0.75 4.36 4.01 3hpqA1 GLN 48 HB2 0.00 -0.04 -0.03 -0.04 2.15 2.04 3hpqA1 GLN 48 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3hpqA1 GLN 48 HG2 -0.00 0.02 0.03 -0.04 2.40 2.42 3hpqA1 GLN 48 HG3 -0.00 0.06 0.01 -0.04 2.39 2.42 3hpqA1 GLN 48 HE21 -0.00 0.22 0.18 -0.04 6.97 7.33 3hpqA1 GLN 48 HE22 -0.00 -0.00 0.06 -0.04 7.69 7.70 3hpqA1 ALA 49 H -0.00 0.60 -0.66 -0.55 8.40 7.79 3hpqA1 ALA 49 HA 0.00 -0.01 0.26 -0.75 4.34 3.83 3hpqA1 ALA 49 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3hpqA1 LYS 50 H -0.00 0.32 -0.35 -0.55 8.42 7.83 3hpqA1 LYS 50 HA -0.00 0.05 0.21 -0.75 4.32 3.83 3hpqA1 LYS 50 HB2 -0.00 0.14 0.13 -0.04 1.87 2.10 3hpqA1 LYS 50 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 3hpqA1 LYS 50 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.22 3hpqA1 LYS 50 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 3hpqA1 LYS 50 HD2 -0.00 0.08 0.00 -0.04 1.69 1.73 3hpqA1 LYS 50 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3hpqA1 LYS 50 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 3hpqA1 LYS 50 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 3hpqA1 ASP 51 H 0.00 0.20 -0.02 -0.55 8.40 8.03 3hpqA1 ASP 51 HA 0.00 0.09 0.36 -0.75 4.63 4.33 3hpqA1 ASP 51 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 3hpqA1 ASP 51 HB3 0.00 0.03 -0.00 -0.04 2.70 2.68 3hpqA1 ILE 52 H 0.00 0.15 -0.33 -0.55 8.25 7.53 3hpqA1 ILE 52 HA 0.01 0.05 0.33 -0.75 4.18 3.81 3hpqA1 ILE 52 HB 0.01 0.04 0.02 -0.04 1.89 1.92 3hpqA1 ILE 52 HG12 0.01 0.03 -0.04 -0.04 1.49 1.44 3hpqA1 ILE 52 HG13 0.00 -0.05 0.00 -0.04 1.21 1.13 3hpqA1 ILE 52 HG23 0.01 0.05 -0.44 -0.04 0.93 0.51 3hpqA1 ILE 52 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 3hpqA1 MET 53 H 0.00 0.49 -0.06 -0.55 8.47 8.35 3hpqA1 MET 53 HA 0.01 0.11 0.43 -0.75 4.52 4.31 3hpqA1 MET 53 HB2 0.00 0.12 0.08 -0.04 2.15 2.31 3hpqA1 MET 53 HB3 0.00 -0.07 0.02 -0.04 2.03 1.94 3hpqA1 MET 53 HG2 0.01 -0.03 0.02 -0.04 2.63 2.58 3hpqA1 MET 53 HG3 0.00 0.14 0.09 -0.04 2.56 2.75 3hpqA1 MET 53 HE3 -0.00 0.05 -0.22 -0.04 2.10 1.88 3hpqA1 ASP 54 H 0.00 0.35 -0.36 -0.55 8.40 7.85 3hpqA1 ASP 54 HA 0.00 -0.01 0.40 -0.75 4.63 4.26 3hpqA1 ASP 54 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 3hpqA1 ASP 54 HB3 0.00 0.22 0.18 -0.04 2.70 3.06 3hpqA1 ALA 55 H 0.01 0.40 -0.19 -0.55 8.40 8.07 3hpqA1 ALA 55 HA 0.01 0.06 0.44 -0.75 4.34 4.09 3hpqA1 ALA 55 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 3hpqA1 GLY 56 H 0.01 0.34 -0.70 -0.55 8.43 7.53 3hpqA1 GLY 56 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 3hpqA1 GLY 56 HA3 0.01 0.04 0.55 -0.51 4.01 4.11 3hpqA1 LYS 57 H 0.01 0.32 -0.19 -0.55 8.42 8.01 3hpqA1 LYS 57 HA 0.01 0.11 0.63 -0.75 4.32 4.32 3hpqA1 LYS 57 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 3hpqA1 LYS 57 HB3 0.01 0.05 -0.05 -0.04 1.79 1.75 3hpqA1 LYS 57 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 3hpqA1 LYS 57 HG3 0.01 0.10 -0.18 -0.04 1.46 1.36 3hpqA1 LYS 57 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3hpqA1 LYS 57 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.59 3hpqA1 LYS 57 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hpqA1 LYS 57 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3hpqA1 LEU 58 H 0.01 0.10 0.11 -0.55 8.37 8.05 3hpqA1 LEU 58 HA 0.01 0.06 0.55 -0.75 4.35 4.23 3hpqA1 LEU 58 HB2 0.00 -0.03 0.08 -0.04 1.64 1.66 3hpqA1 LEU 58 HB3 0.01 0.08 -0.01 -0.04 1.64 1.67 3hpqA1 LEU 58 HG 0.01 0.01 0.02 -0.04 1.64 1.65 3hpqA1 LEU 58 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3hpqA1 LEU 58 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 3hpqA1 VAL 59 H 0.02 0.09 0.11 -0.55 8.24 7.90 3hpqA1 VAL 59 HA 0.01 0.10 0.56 -0.75 4.13 4.04 3hpqA1 VAL 59 HB 0.02 -0.00 0.08 -0.04 2.12 2.18 3hpqA1 VAL 59 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 3hpqA1 VAL 59 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 3hpqA1 THR 60 H 0.01 0.10 0.11 -0.55 8.28 7.95 3hpqA1 THR 60 HA 0.01 0.14 0.30 -0.75 4.39 4.09 3hpqA1 THR 60 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 3hpqA1 THR 60 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 3hpqA1 ASP 61 H 0.01 0.20 0.16 -0.55 8.40 8.22 3hpqA1 ASP 61 HA 0.04 0.08 0.41 -0.75 4.63 4.41 3hpqA1 ASP 61 HB2 0.01 0.00 0.13 -0.04 2.71 2.82 3hpqA1 ASP 61 HB3 0.02 0.07 -0.08 -0.04 2.70 2.67 3hpqA1 GLU 62 H 0.02 0.09 -0.16 -0.55 8.60 8.01 3hpqA1 GLU 62 HA 0.03 0.13 0.26 -0.75 4.29 3.96 3hpqA1 GLU 62 HB2 0.01 0.10 0.02 -0.04 2.09 2.18 3hpqA1 GLU 62 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 3hpqA1 GLU 62 HG2 0.01 -0.10 0.00 -0.04 2.34 2.22 3hpqA1 GLU 62 HG3 0.01 0.04 -0.20 -0.04 2.34 2.14 3hpqA1 LEU 63 H 0.02 0.06 -0.31 -0.55 8.37 7.59 3hpqA1 LEU 63 HA 0.01 0.10 0.36 -0.75 4.35 4.07 3hpqA1 LEU 63 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 3hpqA1 LEU 63 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 3hpqA1 LEU 63 HG 0.01 0.05 -0.34 -0.04 1.64 1.31 3hpqA1 LEU 63 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3hpqA1 LEU 63 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3hpqA1 VAL 64 H 0.05 0.40 -0.19 -0.55 8.24 7.94 3hpqA1 VAL 64 HA 0.02 0.05 0.36 -0.75 4.13 3.81 3hpqA1 VAL 64 HB 0.14 0.08 0.07 -0.04 2.12 2.37 3hpqA1 VAL 64 HG13 0.27 0.00 -0.15 -0.04 0.97 1.05 3hpqA1 VAL 64 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 3hpqA1 ILE 65 H 0.10 0.58 -0.09 -0.55 8.25 8.29 3hpqA1 ILE 65 HA 0.02 0.03 0.42 -0.75 4.18 3.90 3hpqA1 ILE 65 HB 0.06 0.04 0.11 -0.04 1.89 2.07 3hpqA1 ILE 65 HG12 0.31 0.02 0.05 -0.04 1.49 1.83 3hpqA1 ILE 65 HG13 0.22 0.03 0.09 -0.04 1.21 1.51 3hpqA1 ILE 65 HG23 0.04 0.02 -0.18 -0.04 0.93 0.76 3hpqA1 ILE 65 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 3hpqA1 ALA 66 H -0.00 0.47 -0.27 -0.55 8.40 8.05 3hpqA1 ALA 66 HA -0.04 0.05 0.38 -0.75 4.34 3.98 3hpqA1 ALA 66 HB3 -0.02 0.03 0.08 -0.04 1.41 1.47 3hpqA1 LEU 67 H -0.05 0.38 -0.19 -0.55 8.37 7.96 3hpqA1 LEU 67 HA -0.06 0.04 0.41 -0.75 4.35 3.98 3hpqA1 LEU 67 HB2 -0.05 0.06 0.17 -0.04 1.64 1.77 3hpqA1 LEU 67 HB3 -0.06 -0.04 -0.05 -0.04 1.64 1.44 3hpqA1 LEU 67 HG -0.02 0.06 -0.06 -0.04 1.64 1.58 3hpqA1 LEU 67 HD13 -0.01 -0.05 -0.11 -0.04 0.93 0.72 3hpqA1 LEU 67 HD23 -0.03 0.07 -0.02 -0.04 0.89 0.86 3hpqA1 VAL 68 H -0.20 0.56 -0.18 -0.55 8.24 7.86 3hpqA1 VAL 68 HA -0.26 0.01 0.39 -0.75 4.13 3.53 3hpqA1 VAL 68 HB -0.66 0.09 0.14 -0.04 2.12 1.64 3hpqA1 VAL 68 HG13 -0.61 0.01 -0.20 -0.04 0.97 0.14 3hpqA1 VAL 68 HG23 -0.81 -0.01 -0.06 -0.04 0.95 0.03 3hpqA1 LYS 69 H -0.17 0.64 -0.02 -0.55 8.42 8.31 3hpqA1 LYS 69 HA -0.15 0.08 0.33 -0.75 4.32 3.83 3hpqA1 LYS 69 HB2 -0.06 0.02 0.02 -0.04 1.87 1.81 3hpqA1 LYS 69 HB3 -0.08 -0.01 0.06 -0.04 1.79 1.72 3hpqA1 LYS 69 HG2 -0.06 0.07 0.14 -0.04 1.46 1.57 3hpqA1 LYS 69 HG3 -0.06 0.04 -0.09 -0.04 1.46 1.31 3hpqA1 LYS 69 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.49 3hpqA1 LYS 69 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 3hpqA1 LYS 69 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 3hpqA1 LYS 69 HE3 -0.01 -0.05 -0.17 -0.04 2.99 2.71 3hpqA1 GLU 70 H -0.09 0.47 -0.29 -0.55 8.60 8.14 3hpqA1 GLU 70 HA -0.06 0.05 0.51 -0.75 4.29 4.04 3hpqA1 GLU 70 HB2 -0.05 -0.00 0.10 -0.04 2.09 2.10 3hpqA1 GLU 70 HB3 -0.06 0.06 0.16 -0.04 1.99 2.11 3hpqA1 GLU 70 HG2 -0.05 0.02 -0.27 -0.04 2.34 2.00 3hpqA1 GLU 70 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.24 3hpqA1 ARG 71 H -0.11 0.55 -0.07 -0.55 8.46 8.28 3hpqA1 ARG 71 HA -0.07 -0.02 0.37 -0.75 4.34 3.86 3hpqA1 ARG 71 HB2 -0.09 -0.04 0.12 -0.04 1.90 1.85 3hpqA1 ARG 71 HB3 -0.14 0.07 0.16 -0.04 1.80 1.85 3hpqA1 ARG 71 HG2 -0.09 -0.10 -0.06 -0.04 1.67 1.38 3hpqA1 ARG 71 HG3 -0.11 0.06 -0.26 -0.04 1.67 1.32 3hpqA1 ARG 71 HD2 -0.05 -0.01 0.10 -0.04 3.22 3.22 3hpqA1 ARG 71 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.10 3hpqA1 ILE 72 H -0.17 0.56 -0.28 -0.55 8.25 7.82 3hpqA1 ILE 72 HA -0.23 0.06 0.30 -0.75 4.18 3.56 3hpqA1 ILE 72 HB -0.35 -0.01 0.02 -0.04 1.89 1.50 3hpqA1 ILE 72 HG12 -0.47 0.09 0.04 -0.04 1.49 1.10 3hpqA1 ILE 72 HG13 -0.91 -0.04 -0.02 -0.04 1.21 0.20 3hpqA1 ILE 72 HG23 -0.18 -0.01 -0.15 -0.04 0.93 0.55 3hpqA1 ILE 72 HD13 -0.86 -0.02 -0.10 -0.04 0.88 -0.15 3hpqA1 ALA 73 H -0.09 0.29 -0.43 -0.55 8.40 7.62 3hpqA1 ALA 73 HA -0.04 0.11 0.60 -0.75 4.34 4.25 3hpqA1 ALA 73 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 3hpqA1 GLN 74 H -0.06 0.25 -0.45 -0.55 8.47 7.66 3hpqA1 GLN 74 HA -0.02 -0.04 0.33 -0.75 4.36 3.88 3hpqA1 GLN 74 HB2 -0.05 0.60 0.21 -0.04 2.15 2.88 3hpqA1 GLN 74 HB3 -0.02 -0.16 -0.06 -0.04 2.02 1.74 3hpqA1 GLN 74 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.36 3hpqA1 GLN 74 HG3 -0.02 -0.12 0.11 -0.04 2.39 2.33 3hpqA1 GLN 74 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 3hpqA1 GLN 74 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.63 3hpqA1 GLU 75 H -0.00 0.07 0.18 -0.55 8.60 8.31 3hpqA1 GLU 75 HA 0.01 0.19 0.37 -0.75 4.29 4.11 3hpqA1 GLU 75 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 3hpqA1 GLU 75 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 3hpqA1 GLU 75 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3hpqA1 GLU 75 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 3hpqA1 ASP 76 H 0.01 0.03 -0.16 -0.55 8.40 7.73 3hpqA1 ASP 76 HA 0.03 0.07 0.36 -0.75 4.63 4.33 3hpqA1 ASP 76 HB2 0.03 0.06 0.12 -0.04 2.71 2.87 3hpqA1 ASP 76 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 3hpqA1 CYS 77 H 0.03 0.34 -0.80 -0.55 8.50 7.52 3hpqA1 CYS 77 HA 0.14 0.35 0.80 -0.75 4.58 5.12 3hpqA1 CYS 77 HB2 0.01 0.29 -0.02 -0.04 2.97 3.20 3hpqA1 CYS 77 HB3 0.13 -0.05 0.10 -0.04 2.97 3.11 3hpqA1 ARG 78 H 0.05 0.39 -0.19 -0.55 8.46 8.16 3hpqA1 ARG 78 HA 0.06 0.04 0.42 -0.75 4.34 4.10 3hpqA1 ARG 78 HB2 0.04 -0.04 0.16 -0.04 1.90 2.01 3hpqA1 ARG 78 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 3hpqA1 ARG 78 HG2 0.03 -0.06 0.10 -0.04 1.67 1.70 3hpqA1 ARG 78 HG3 0.03 0.57 0.30 -0.04 1.67 2.53 3hpqA1 ARG 78 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 3hpqA1 ARG 78 HD3 0.02 -0.10 0.06 -0.04 3.22 3.16 3hpqA1 ASN 79 H 0.06 0.16 -0.11 -0.55 8.53 8.10 3hpqA1 ASN 79 HA 0.03 0.09 0.51 -0.75 4.76 4.64 3hpqA1 ASN 79 HB2 0.04 0.13 0.06 -0.04 2.88 3.07 3hpqA1 ASN 79 HB3 0.03 0.00 0.17 -0.04 2.79 2.95 3hpqA1 ASN 79 HD21 0.03 -0.09 0.02 -0.04 7.03 6.94 3hpqA1 ASN 79 HD22 0.03 0.09 0.04 -0.04 7.74 7.87 3hpqA1 GLY 80 H 0.09 0.23 -0.60 -0.55 8.43 7.60 3hpqA1 GLY 80 HA2 -0.18 -0.09 0.20 -0.51 4.01 3.43 3hpqA1 GLY 80 HA3 -0.09 0.49 0.86 -0.51 4.01 4.76 3hpqA1 PHE 81 H -0.45 0.34 0.36 -0.55 8.34 8.04 3hpqA1 PHE 81 HA 0.01 0.12 0.52 -0.75 4.62 4.51 3hpqA1 PHE 81 HB2 0.00 -0.06 0.01 -0.04 3.15 3.06 3hpqA1 PHE 81 HB3 0.00 0.17 -0.04 -0.04 3.06 3.15 3hpqA1 PHE 81 HD2 0.01 0.07 -0.34 -0.04 7.28 6.98 3hpqA1 PHE 81 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 3hpqA1 PHE 81 HZ 0.02 0.00 -0.12 -0.04 7.32 7.19 3hpqA1 LEU 82 H 0.18 0.68 0.20 -0.55 8.37 8.88 3hpqA1 LEU 82 HA 0.07 0.21 1.10 -0.75 4.35 4.98 3hpqA1 LEU 82 HB2 0.04 0.08 -0.16 -0.04 1.64 1.57 3hpqA1 LEU 82 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 3hpqA1 LEU 82 HG 0.04 0.06 -0.19 -0.04 1.64 1.52 3hpqA1 LEU 82 HD13 0.04 0.00 -0.13 -0.04 0.93 0.81 3hpqA1 LEU 82 HD23 0.04 -0.06 -0.47 -0.04 0.89 0.36 3hpqA1 LEU 83 H 0.15 0.89 0.39 -0.55 8.37 9.26 3hpqA1 LEU 83 HA 0.12 0.10 0.85 -0.75 4.35 4.66 3hpqA1 LEU 83 HB2 0.15 0.00 0.38 -0.04 1.64 2.14 3hpqA1 LEU 83 HB3 0.20 0.14 0.16 -0.04 1.64 2.10 3hpqA1 LEU 83 HG 0.46 0.05 -0.05 -0.04 1.64 2.05 3hpqA1 LEU 83 HD13 0.32 -0.00 -0.10 -0.04 0.93 1.11 3hpqA1 LEU 83 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 3hpqA1 ASP 84 H 0.06 0.74 0.29 -0.55 8.40 8.95 3hpqA1 ASP 84 HA 0.01 0.16 0.94 -0.75 4.63 5.00 3hpqA1 ASP 84 HB2 0.00 0.10 -0.24 -0.04 2.71 2.53 3hpqA1 ASP 84 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 3hpqA1 GLY 85 H 0.04 0.41 0.09 -0.55 8.43 8.42 3hpqA1 GLY 85 HA2 0.03 0.07 0.33 -0.51 4.01 3.92 3hpqA1 GLY 85 HA3 0.05 -0.02 0.91 -0.51 4.01 4.43 3hpqA1 PHE 86 H 0.17 0.21 -0.14 -0.55 8.34 8.02 3hpqA1 PHE 86 HA 0.01 -0.03 0.59 -0.75 4.62 4.44 3hpqA1 PHE 86 HB2 -0.00 -0.07 -0.18 -0.04 3.15 2.86 3hpqA1 PHE 86 HB3 0.01 0.07 -0.02 -0.04 3.06 3.07 3hpqA1 PHE 86 HD2 0.01 0.02 -0.21 -0.04 7.28 7.06 3hpqA1 PHE 86 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 3hpqA1 PHE 86 HZ -0.00 0.06 0.00 -0.04 7.32 7.34 3hpqA1 PRO 87 HA -1.37 -0.01 0.33 -0.51 4.44 2.87 3hpqA1 PRO 87 HB2 -0.25 0.08 -0.11 -0.04 2.28 1.96 3hpqA1 PRO 87 HB3 -0.60 -0.11 -0.15 -0.04 2.02 1.12 3hpqA1 PRO 87 HG2 0.08 0.06 0.03 -0.04 2.03 2.15 3hpqA1 PRO 87 HG3 -0.16 0.11 -0.08 -0.04 2.03 1.86 3hpqA1 PRO 87 HD2 0.02 0.07 0.21 -0.04 3.68 3.95 3hpqA1 PRO 87 HD3 0.10 0.22 0.20 -0.04 3.65 4.14 3hpqA1 ARG 88 H -0.34 -0.07 0.21 -0.55 8.46 7.70 3hpqA1 ARG 88 HA -0.06 0.23 0.82 -0.75 4.34 4.58 3hpqA1 ARG 88 HB2 -0.03 0.18 0.06 -0.04 1.90 2.07 3hpqA1 ARG 88 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.66 3hpqA1 ARG 88 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3hpqA1 ARG 88 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.66 3hpqA1 ARG 88 HD2 0.05 0.01 0.08 -0.04 3.22 3.32 3hpqA1 ARG 88 HD3 0.03 0.20 0.03 -0.04 3.22 3.43 3hpqA1 THR 89 H -0.22 -0.12 0.21 -0.55 8.28 7.60 3hpqA1 THR 89 HA -0.11 0.55 0.88 -0.75 4.39 4.95 3hpqA1 THR 89 HB -0.08 0.05 0.20 -0.04 4.32 4.45 3hpqA1 THR 89 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.99 3hpqA1 ILE 90 H -0.11 0.30 0.20 -0.55 8.25 8.09 3hpqA1 ILE 90 HA -0.28 0.11 0.49 -0.75 4.18 3.74 3hpqA1 ILE 90 HB -0.06 0.03 0.17 -0.04 1.89 1.99 3hpqA1 ILE 90 HG12 -0.08 0.06 0.04 -0.04 1.49 1.47 3hpqA1 ILE 90 HG13 -0.02 0.06 0.01 -0.04 1.21 1.21 3hpqA1 ILE 90 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 3hpqA1 ILE 90 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.64 3hpqA1 PRO 91 HA -0.04 0.13 0.45 -0.51 4.44 4.48 3hpqA1 PRO 91 HB2 -0.03 -0.04 -0.01 -0.04 2.28 2.15 3hpqA1 PRO 91 HB3 -0.02 0.10 0.07 -0.04 2.02 2.12 3hpqA1 PRO 91 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 3hpqA1 PRO 91 HG3 -0.03 0.12 0.07 -0.04 2.03 2.15 3hpqA1 PRO 91 HD2 -0.07 0.01 0.13 -0.04 3.68 3.71 3hpqA1 PRO 91 HD3 -0.06 0.17 0.19 -0.04 3.65 3.91 3hpqA1 GLN 92 H -0.14 0.06 -0.46 -0.55 8.47 7.39 3hpqA1 GLN 92 HA -0.04 0.10 0.48 -0.75 4.36 4.14 3hpqA1 GLN 92 HB2 -0.34 -0.03 0.21 -0.04 2.15 1.95 3hpqA1 GLN 92 HB3 -0.84 0.05 0.07 -0.04 2.02 1.26 3hpqA1 GLN 92 HG2 0.03 0.11 0.07 -0.04 2.40 2.56 3hpqA1 GLN 92 HG3 -0.08 -0.04 0.05 -0.04 2.39 2.28 3hpqA1 GLN 92 HE21 0.00 0.10 -0.03 -0.04 6.97 7.00 3hpqA1 GLN 92 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3hpqA1 ALA 93 H -0.29 0.39 -0.09 -0.55 8.40 7.87 3hpqA1 ALA 93 HA -0.14 0.07 0.46 -0.75 4.34 3.98 3hpqA1 ALA 93 HB3 -0.74 0.04 0.10 -0.04 1.41 0.77 3hpqA1 ASP 94 H -0.13 0.54 -0.06 -0.55 8.40 8.20 3hpqA1 ASP 94 HA 0.10 0.07 0.45 -0.75 4.63 4.50 3hpqA1 ASP 94 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 3hpqA1 ASP 94 HB3 0.04 0.01 -0.04 -0.04 2.70 2.67 3hpqA1 ALA 95 H 0.01 0.51 -0.20 -0.55 8.40 8.17 3hpqA1 ALA 95 HA 0.05 0.02 0.43 -0.75 4.34 4.09 3hpqA1 ALA 95 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 3hpqA1 MET 96 H 0.11 0.34 -0.32 -0.55 8.47 8.04 3hpqA1 MET 96 HA 0.13 0.05 0.41 -0.75 4.52 4.36 3hpqA1 MET 96 HB2 0.34 -0.07 0.08 -0.04 2.15 2.46 3hpqA1 MET 96 HB3 0.19 0.12 0.13 -0.04 2.03 2.43 3hpqA1 MET 96 HG2 0.19 0.20 -0.11 -0.04 2.63 2.87 3hpqA1 MET 96 HG3 0.17 -0.03 0.01 -0.04 2.56 2.67 3hpqA1 MET 96 HE3 0.24 0.00 -0.04 -0.04 2.10 2.26 3hpqA1 LYS 97 H 0.11 0.36 -0.11 -0.55 8.42 8.23 3hpqA1 LYS 97 HA 0.13 0.15 0.40 -0.75 4.32 4.24 3hpqA1 LYS 97 HB2 0.19 0.03 0.09 -0.04 1.87 2.14 3hpqA1 LYS 97 HB3 0.12 0.01 0.16 -0.04 1.79 2.03 3hpqA1 LYS 97 HG2 0.07 -0.00 -0.21 -0.04 1.46 1.28 3hpqA1 LYS 97 HG3 0.10 0.03 0.00 -0.04 1.46 1.55 3hpqA1 LYS 97 HD2 0.12 -0.03 -0.04 -0.04 1.69 1.70 3hpqA1 LYS 97 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 3hpqA1 LYS 97 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3hpqA1 LYS 97 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 3hpqA1 GLU 98 H 0.07 0.53 -0.11 -0.55 8.60 8.54 3hpqA1 GLU 98 HA 0.04 0.12 0.53 -0.75 4.29 4.23 3hpqA1 GLU 98 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 3hpqA1 GLU 98 HB3 0.04 -0.05 0.07 -0.04 1.99 2.00 3hpqA1 GLU 98 HG2 0.05 0.36 0.18 -0.04 2.34 2.89 3hpqA1 GLU 98 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.25 3hpqA1 ALA 99 H 0.07 0.23 -0.59 -0.55 8.40 7.56 3hpqA1 ALA 99 HA 0.04 0.08 0.71 -0.75 4.34 4.41 3hpqA1 ALA 99 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 3hpqA1 GLY 100 H 0.06 0.30 -0.43 -0.55 8.43 7.81 3hpqA1 GLY 100 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 3hpqA1 GLY 100 HA3 0.04 0.06 0.46 -0.51 4.01 4.06 3hpqA1 ILE 101 H 0.09 0.37 -0.00 -0.55 8.25 8.16 3hpqA1 ILE 101 HA 0.11 0.20 0.89 -0.75 4.18 4.62 3hpqA1 ILE 101 HB 0.15 -0.04 0.09 -0.04 1.89 2.05 3hpqA1 ILE 101 HG12 0.09 0.10 -0.22 -0.04 1.49 1.41 3hpqA1 ILE 101 HG13 0.08 -0.03 -0.29 -0.04 1.21 0.93 3hpqA1 ILE 101 HG23 0.25 -0.01 -0.18 -0.04 0.93 0.95 3hpqA1 ILE 101 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.77 3hpqA1 ASN 102 H 0.07 0.26 0.10 -0.55 8.53 8.41 3hpqA1 ASN 102 HA 0.10 0.09 0.87 -0.75 4.76 5.06 3hpqA1 ASN 102 HB2 0.03 0.01 0.05 -0.04 2.88 2.93 3hpqA1 ASN 102 HB3 0.04 0.18 0.08 -0.04 2.79 3.05 3hpqA1 ASN 102 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 3hpqA1 ASN 102 HD22 0.05 0.06 0.00 -0.04 7.74 7.81 3hpqA1 VAL 103 H 0.05 0.12 0.11 -0.55 8.24 7.97 3hpqA1 VAL 103 HA -0.07 0.22 0.91 -0.75 4.13 4.43 3hpqA1 VAL 103 HB -0.07 0.02 -0.17 -0.04 2.12 1.86 3hpqA1 VAL 103 HG13 0.05 0.01 -0.26 -0.04 0.97 0.72 3hpqA1 VAL 103 HG23 -0.05 -0.02 -0.28 -0.04 0.95 0.56 3hpqA1 ASP 104 H -0.09 0.43 0.35 -0.55 8.40 8.55 3hpqA1 ASP 104 HA -0.18 0.18 0.79 -0.75 4.63 4.67 3hpqA1 ASP 104 HB2 -0.01 0.05 0.21 -0.04 2.71 2.91 3hpqA1 ASP 104 HB3 -0.25 0.01 0.11 -0.04 2.70 2.53 3hpqA1 TYR 105 H 0.00 0.42 0.35 -0.55 8.29 8.51 3hpqA1 TYR 105 HA -0.06 0.30 1.04 -0.75 4.56 5.10 3hpqA1 TYR 105 HB2 -0.11 -0.03 0.06 -0.04 3.06 2.94 3hpqA1 TYR 105 HB3 -0.09 -0.05 -0.10 -0.04 2.98 2.69 3hpqA1 TYR 105 HD2 -0.10 -0.06 -0.13 -0.04 7.15 6.83 3hpqA1 TYR 105 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.73 3hpqA1 VAL 106 H -0.01 0.75 0.34 -0.55 8.24 8.77 3hpqA1 VAL 106 HA -0.12 0.16 0.98 -0.75 4.13 4.40 3hpqA1 VAL 106 HB -0.01 0.01 0.16 -0.04 2.12 2.23 3hpqA1 VAL 106 HG13 -0.13 -0.03 -0.17 -0.04 0.97 0.61 3hpqA1 VAL 106 HG23 -0.24 -0.00 -0.14 -0.04 0.95 0.52 3hpqA1 LEU 107 H -0.06 0.81 0.32 -0.55 8.37 8.89 3hpqA1 LEU 107 HA -0.21 0.28 1.04 -0.75 4.35 4.71 3hpqA1 LEU 107 HB2 0.09 -0.05 0.12 -0.04 1.64 1.75 3hpqA1 LEU 107 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.42 3hpqA1 LEU 107 HG -0.02 -0.03 -0.28 -0.04 1.64 1.27 3hpqA1 LEU 107 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.67 3hpqA1 LEU 107 HD23 -0.09 0.05 -0.23 -0.04 0.89 0.58 3hpqA1 GLU 108 H -0.24 0.87 0.46 -0.55 8.60 9.14 3hpqA1 GLU 108 HA 0.15 0.14 0.86 -0.75 4.29 4.69 3hpqA1 GLU 108 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 3hpqA1 GLU 108 HB3 0.03 -0.01 0.14 -0.04 1.99 2.11 3hpqA1 GLU 108 HG2 0.15 0.04 -0.36 -0.04 2.34 2.13 3hpqA1 GLU 108 HG3 0.20 -0.06 -0.12 -0.04 2.34 2.32 3hpqA1 PHE 109 H 0.39 0.70 0.36 -0.55 8.34 9.24 3hpqA1 PHE 109 HA -0.00 0.12 0.88 -0.75 4.62 4.87 3hpqA1 PHE 109 HB2 -0.01 -0.03 0.19 -0.04 3.15 3.26 3hpqA1 PHE 109 HB3 -0.01 0.04 -0.08 -0.04 3.06 2.96 3hpqA1 PHE 109 HD2 -0.01 0.17 -0.15 -0.04 7.28 7.25 3hpqA1 PHE 109 HE2 -0.01 0.05 -0.18 -0.04 7.38 7.20 3hpqA1 PHE 109 HZ 0.00 0.02 -0.17 -0.04 7.32 7.13 3hpqA1 ASP 110 H 0.03 0.68 0.34 -0.55 8.40 8.90 3hpqA1 ASP 110 HA 0.09 0.10 0.82 -0.75 4.63 4.88 3hpqA1 ASP 110 HB2 0.05 0.04 0.02 -0.04 2.71 2.78 3hpqA1 ASP 110 HB3 0.03 -0.06 0.22 -0.04 2.70 2.84 3hpqA1 VAL 111 H 0.06 0.25 0.16 -0.55 8.24 8.16 3hpqA1 VAL 111 HA 0.02 0.16 0.81 -0.75 4.13 4.37 3hpqA1 VAL 111 HB 0.01 -0.08 -0.04 -0.04 2.12 1.97 3hpqA1 VAL 111 HG13 0.00 0.06 -0.23 -0.04 0.97 0.76 3hpqA1 VAL 111 HG23 0.06 0.00 -0.33 -0.04 0.95 0.64 3hpqA1 PRO 112 HA 0.04 0.07 0.46 -0.51 4.44 4.49 3hpqA1 PRO 112 HB2 0.01 -0.08 -0.02 -0.04 2.28 2.15 3hpqA1 PRO 112 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3hpqA1 PRO 112 HG2 -0.00 0.09 0.05 -0.04 2.03 2.12 3hpqA1 PRO 112 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 3hpqA1 PRO 112 HD2 -0.00 0.14 0.15 -0.04 3.68 3.93 3hpqA1 PRO 112 HD3 0.01 0.18 0.14 -0.04 3.65 3.95 3hpqA1 ASP 113 H 0.05 0.17 0.20 -0.55 8.40 8.28 3hpqA1 ASP 113 HA 0.06 0.13 0.44 -0.75 4.63 4.51 3hpqA1 ASP 113 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 3hpqA1 ASP 113 HB3 0.06 0.03 0.02 -0.04 2.70 2.77 3hpqA1 GLU 114 H 0.02 0.09 -0.17 -0.55 8.60 8.00 3hpqA1 GLU 114 HA 0.03 0.06 0.24 -0.75 4.29 3.87 3hpqA1 GLU 114 HB2 0.01 0.01 -0.00 -0.04 2.09 2.07 3hpqA1 GLU 114 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 3hpqA1 GLU 114 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 3hpqA1 GLU 114 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 3hpqA1 LEU 115 H 0.02 0.33 -0.66 -0.55 8.37 7.51 3hpqA1 LEU 115 HA 0.02 0.13 0.67 -0.75 4.35 4.42 3hpqA1 LEU 115 HB2 -0.01 0.16 -0.04 -0.04 1.64 1.71 3hpqA1 LEU 115 HB3 -0.04 0.02 0.02 -0.04 1.64 1.60 3hpqA1 LEU 115 HG -0.01 -0.11 -0.09 -0.04 1.64 1.38 3hpqA1 LEU 115 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 3hpqA1 LEU 115 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 3hpqA1 ILE 116 H 0.03 0.53 -0.09 -0.55 8.25 8.17 3hpqA1 ILE 116 HA 0.03 0.12 0.19 -0.75 4.18 3.76 3hpqA1 ILE 116 HB 0.02 0.05 0.18 -0.04 1.89 2.10 3hpqA1 ILE 116 HG12 -0.02 0.08 -0.09 -0.04 1.49 1.42 3hpqA1 ILE 116 HG13 0.00 0.05 0.01 -0.04 1.21 1.23 3hpqA1 ILE 116 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.72 3hpqA1 ILE 116 HD13 -0.05 -0.02 0.00 -0.04 0.88 0.77 3hpqA1 VAL 117 H 0.04 0.20 -0.08 -0.55 8.24 7.85 3hpqA1 VAL 117 HA 0.04 0.05 0.31 -0.75 4.13 3.78 3hpqA1 VAL 117 HB 0.05 0.03 0.08 -0.04 2.12 2.24 3hpqA1 VAL 117 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 3hpqA1 VAL 117 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 3hpqA1 ASP 118 H 0.09 0.19 -0.17 -0.55 8.40 7.96 3hpqA1 ASP 118 HA 0.10 0.03 0.35 -0.75 4.63 4.35 3hpqA1 ASP 118 HB2 0.17 0.09 0.05 -0.04 2.71 2.97 3hpqA1 ASP 118 HB3 0.25 0.02 0.00 -0.04 2.70 2.93 3hpqA1 ARG 119 H 0.16 0.32 -0.43 -0.55 8.46 7.96 3hpqA1 ARG 119 HA 0.36 0.00 0.57 -0.75 4.34 4.52 3hpqA1 ARG 119 HB2 0.10 0.19 0.21 -0.04 1.90 2.36 3hpqA1 ARG 119 HB3 0.13 -0.08 -0.01 -0.04 1.80 1.80 3hpqA1 ARG 119 HG2 0.16 -0.10 0.01 -0.04 1.67 1.70 3hpqA1 ARG 119 HG3 0.10 0.16 0.04 -0.04 1.67 1.93 3hpqA1 ARG 119 HD2 0.02 0.00 -0.09 -0.04 3.22 3.11 3hpqA1 ARG 119 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 3hpqA1 ILE 120 H 0.10 0.57 0.05 -0.55 8.25 8.42 3hpqA1 ILE 120 HA 0.07 -0.02 0.35 -0.75 4.18 3.82 3hpqA1 ILE 120 HB 0.04 0.06 0.07 -0.04 1.89 2.01 3hpqA1 ILE 120 HG12 0.04 0.35 0.07 -0.04 1.49 1.91 3hpqA1 ILE 120 HG13 0.02 -0.06 -0.08 -0.04 1.21 1.05 3hpqA1 ILE 120 HG23 0.02 0.01 -0.03 -0.04 0.93 0.88 3hpqA1 ILE 120 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 3hpqA1 VAL 121 H 0.06 0.50 -0.09 -0.55 8.24 8.16 3hpqA1 VAL 121 HA -0.01 0.24 0.48 -0.75 4.13 4.09 3hpqA1 VAL 121 HB -0.01 -0.03 0.09 -0.04 2.12 2.12 3hpqA1 VAL 121 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 3hpqA1 VAL 121 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 3hpqA1 GLY 122 H -0.03 0.30 -0.46 -0.55 8.43 7.69 3hpqA1 GLY 122 HA2 -0.29 0.12 0.68 -0.51 4.01 4.02 3hpqA1 GLY 122 HA3 -0.80 -0.08 0.35 -0.51 4.01 2.98 3hpqA1 ARG 123 H -0.06 0.37 -0.33 -0.55 8.46 7.89 3hpqA1 ARG 123 HA -0.02 0.22 0.75 -0.75 4.34 4.54 3hpqA1 ARG 123 HB2 0.07 0.00 0.14 -0.04 1.90 2.07 3hpqA1 ARG 123 HB3 0.01 0.09 0.21 -0.04 1.80 2.08 3hpqA1 ARG 123 HG2 0.02 -0.10 -0.22 -0.04 1.67 1.33 3hpqA1 ARG 123 HG3 0.05 0.11 0.07 -0.04 1.67 1.86 3hpqA1 ARG 123 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.06 3hpqA1 ARG 123 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 3hpqA1 ARG 124 H 0.05 0.52 0.31 -0.55 8.46 8.79 3hpqA1 ARG 124 HA 0.01 0.26 0.88 -0.75 4.34 4.75 3hpqA1 ARG 124 HB2 0.04 -0.10 -0.04 -0.04 1.90 1.76 3hpqA1 ARG 124 HB3 0.00 0.01 -0.07 -0.04 1.80 1.70 3hpqA1 ARG 124 HG2 -0.07 0.06 -0.45 -0.04 1.67 1.17 3hpqA1 ARG 124 HG3 -0.06 -0.07 -0.14 -0.04 1.67 1.37 3hpqA1 ARG 124 HD2 -0.03 -0.04 -0.23 -0.04 3.22 2.88 3hpqA1 ARG 124 HD3 -0.04 0.24 -0.07 -0.04 3.22 3.30 3hpqA1 VAL 125 H 0.05 0.69 0.34 -0.55 8.24 8.77 3hpqA1 VAL 125 HA 0.17 0.28 1.15 -0.75 4.13 4.98 3hpqA1 VAL 125 HB 0.04 0.10 -0.12 -0.04 2.12 2.11 3hpqA1 VAL 125 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 3hpqA1 VAL 125 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 3hpqA1 HIS 126 H 0.22 0.76 0.13 -0.55 8.41 8.98 3hpqA1 HIS 126 HA 0.04 0.22 0.85 -0.75 4.63 4.99 3hpqA1 HIS 126 HB2 0.14 0.03 0.02 -0.04 3.26 3.41 3hpqA1 HIS 126 HB3 0.10 -0.08 0.21 -0.04 3.20 3.38 3hpqA1 HIS 126 HD2 0.02 0.17 -0.12 -0.04 6.97 7.00 3hpqA1 HIS 126 HE1 0.01 0.11 -0.09 -0.04 7.75 7.74 3hpqA1 ALA 127 H -0.12 0.26 -0.04 -0.55 8.40 7.96 3hpqA1 ALA 127 HA -0.07 0.01 0.16 -0.75 4.34 3.69 3hpqA1 ALA 127 HB3 -0.08 0.03 0.01 -0.04 1.41 1.32 3hpqA1 PRO 128 HA -0.10 0.12 0.38 -0.51 4.44 4.32 3hpqA1 PRO 128 HB2 -0.15 -0.00 -0.06 -0.04 2.28 2.02 3hpqA1 PRO 128 HB3 -0.07 0.07 0.06 -0.04 2.02 2.03 3hpqA1 PRO 128 HG2 -0.27 0.04 -0.00 -0.04 2.03 1.75 3hpqA1 PRO 128 HG3 -0.16 0.08 0.02 -0.04 2.03 1.92 3hpqA1 PRO 128 HD2 -1.22 -0.01 -0.22 -0.04 3.68 2.19 3hpqA1 PRO 128 HD3 -0.30 0.08 0.07 -0.04 3.65 3.46 3hpqA1 SER 129 H -0.11 0.21 -0.27 -0.55 8.46 7.75 3hpqA1 SER 129 HA 0.04 0.29 0.97 -0.75 4.49 5.04 3hpqA1 SER 129 HB2 0.10 0.06 0.07 -0.04 3.95 4.14 3hpqA1 SER 129 HB3 0.26 -0.00 -0.05 -0.04 3.93 4.09 3hpqA1 GLY 130 H 0.01 0.55 0.11 -0.55 8.43 8.55 3hpqA1 GLY 130 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.72 3hpqA1 GLY 130 HA3 -0.01 0.13 0.66 -0.51 4.01 4.29 3hpqA1 ARG 131 H 0.09 0.01 -0.23 -0.55 8.46 7.78 3hpqA1 ARG 131 HA -0.10 0.10 0.38 -0.75 4.34 3.96 3hpqA1 ARG 131 HB2 0.13 -0.11 0.11 -0.04 1.90 1.99 3hpqA1 ARG 131 HB3 -0.14 0.05 -0.01 -0.04 1.80 1.66 3hpqA1 ARG 131 HG2 -0.10 0.08 0.03 -0.04 1.67 1.64 3hpqA1 ARG 131 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 3hpqA1 ARG 131 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 3hpqA1 ARG 131 HD3 -0.03 0.10 0.00 -0.04 3.22 3.25 3hpqA1 VAL 132 H -0.28 0.20 0.20 -0.55 8.24 7.81 3hpqA1 VAL 132 HA 0.00 0.21 1.06 -0.75 4.13 4.65 3hpqA1 VAL 132 HB -0.11 -0.09 0.00 -0.04 2.12 1.89 3hpqA1 VAL 132 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 3hpqA1 VAL 132 HG23 -0.03 0.05 -0.17 -0.04 0.95 0.76 3hpqA1 TYR 133 H 0.16 0.65 0.41 -0.55 8.29 8.96 3hpqA1 TYR 133 HA 0.05 0.22 0.85 -0.75 4.56 4.93 3hpqA1 TYR 133 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.97 3hpqA1 TYR 133 HB3 0.02 0.09 0.10 -0.04 2.98 3.15 3hpqA1 TYR 133 HD2 0.02 0.16 -0.25 -0.04 7.15 7.04 3hpqA1 TYR 133 HE2 0.01 -0.05 -0.11 -0.04 6.85 6.66 3hpqA1 HIS 134 H 0.24 0.76 0.06 -0.55 8.41 8.92 3hpqA1 HIS 134 HA 0.01 0.42 0.79 -0.75 4.63 5.09 3hpqA1 HIS 134 HB2 0.08 0.09 -0.13 -0.04 3.26 3.27 3hpqA1 HIS 134 HB3 0.08 -0.28 0.08 -0.04 3.20 3.04 3hpqA1 HIS 134 HD2 0.03 0.19 0.02 -0.04 6.97 7.16 3hpqA1 HIS 134 HE1 -1.23 0.06 0.04 -0.04 7.75 6.57 3hpqA1 VAL 135 H -0.46 0.64 0.22 -0.55 8.24 8.09 3hpqA1 VAL 135 HA -0.06 0.04 0.23 -0.75 4.13 3.59 3hpqA1 VAL 135 HB -0.11 0.01 0.09 -0.04 2.12 2.07 3hpqA1 VAL 135 HG13 -0.12 0.04 0.01 -0.04 0.97 0.86 3hpqA1 VAL 135 HG23 -0.31 0.03 0.06 -0.04 0.95 0.68 3hpqA1 LYS 136 H 0.11 -0.13 -0.37 -0.55 8.42 7.48 3hpqA1 LYS 136 HA 0.03 0.28 0.99 -0.75 4.32 4.86 3hpqA1 LYS 136 HB2 -0.37 -0.05 0.05 -0.04 1.87 1.46 3hpqA1 LYS 136 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 3hpqA1 LYS 136 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.42 3hpqA1 LYS 136 HG3 -0.07 0.06 -0.31 -0.04 1.46 1.10 3hpqA1 LYS 136 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 3hpqA1 LYS 136 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.41 3hpqA1 LYS 136 HE2 -0.44 -0.02 -0.02 -0.04 2.99 2.47 3hpqA1 LYS 136 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 3hpqA1 PHE 137 H 0.29 -0.08 -0.01 -0.55 8.34 7.98 3hpqA1 PHE 137 HA 0.01 0.18 0.50 -0.75 4.62 4.56 3hpqA1 PHE 137 HB2 -0.34 -0.02 0.01 -0.04 3.15 2.77 3hpqA1 PHE 137 HB3 -0.13 0.03 0.06 -0.04 3.06 2.98 3hpqA1 PHE 137 HD2 -0.43 0.05 -0.14 -0.04 7.28 6.73 3hpqA1 PHE 137 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.11 3hpqA1 PHE 137 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 3hpqA1 ASN 138 H 0.24 0.18 -0.16 -0.55 8.53 8.25 3hpqA1 ASN 138 HA 0.14 0.17 0.63 -0.75 4.76 4.95 3hpqA1 ASN 138 HB2 0.14 0.04 -0.28 -0.04 2.88 2.74 3hpqA1 ASN 138 HB3 0.17 -0.14 0.10 -0.04 2.79 2.88 3hpqA1 ASN 138 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 3hpqA1 ASN 138 HD22 0.04 -0.05 0.00 -0.04 7.74 7.69 3hpqA1 PRO 139 HA 0.10 0.02 0.30 -0.51 4.44 4.35 3hpqA1 PRO 139 HB2 0.05 0.12 -0.11 -0.04 2.28 2.30 3hpqA1 PRO 139 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 3hpqA1 PRO 139 HG2 0.06 0.03 -0.05 -0.04 2.03 2.03 3hpqA1 PRO 139 HG3 0.07 0.07 -0.26 -0.04 2.03 1.88 3hpqA1 PRO 139 HD2 0.10 0.09 0.01 -0.04 3.68 3.83 3hpqA1 PRO 139 HD3 0.13 0.09 -0.36 -0.04 3.65 3.47 3hpqA1 PRO 140 HA 0.07 0.03 0.54 -0.51 4.44 4.57 3hpqA1 PRO 140 HB2 -0.24 0.17 -0.03 -0.04 2.28 2.14 3hpqA1 PRO 140 HB3 -0.83 -0.02 0.07 -0.04 2.02 1.19 3hpqA1 PRO 140 HG2 -0.12 -0.01 -0.25 -0.04 2.03 1.61 3hpqA1 PRO 140 HG3 -0.26 -0.11 -0.01 -0.04 2.03 1.61 3hpqA1 PRO 140 HD2 -0.03 0.09 0.11 -0.04 3.68 3.81 3hpqA1 PRO 140 HD3 -0.10 0.09 0.04 -0.04 3.65 3.65 3hpqA1 LYS 141 H 0.02 0.07 0.10 -0.55 8.42 8.05 3hpqA1 LYS 141 HA 0.02 0.09 0.36 -0.75 4.32 4.03 3hpqA1 LYS 141 HB2 0.03 -0.00 0.12 -0.04 1.87 1.97 3hpqA1 LYS 141 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 3hpqA1 LYS 141 HG2 -0.00 0.01 -0.23 -0.04 1.46 1.20 3hpqA1 LYS 141 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3hpqA1 LYS 141 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 3hpqA1 LYS 141 HD3 0.00 0.03 -0.02 -0.04 1.68 1.64 3hpqA1 LYS 141 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3hpqA1 LYS 141 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3hpqA1 VAL 142 H -0.06 0.11 -0.22 -0.55 8.24 7.53 3hpqA1 VAL 142 HA -0.03 0.18 0.87 -0.75 4.13 4.40 3hpqA1 VAL 142 HB -0.05 -0.02 -0.03 -0.04 2.12 1.98 3hpqA1 VAL 142 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 3hpqA1 VAL 142 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.71 3hpqA1 GLU 143 H -0.04 0.15 0.05 -0.55 8.60 8.21 3hpqA1 GLU 143 HA -0.07 0.00 0.24 -0.75 4.29 3.71 3hpqA1 GLU 143 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 3hpqA1 GLU 143 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.02 3hpqA1 GLU 143 HG2 -0.04 0.02 -0.32 -0.04 2.34 1.95 3hpqA1 GLU 143 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.24 3hpqA1 GLY 144 H -0.10 0.11 0.14 -0.55 8.43 8.02 3hpqA1 GLY 144 HA2 -0.09 -0.03 0.30 -0.51 4.01 3.69 3hpqA1 GLY 144 HA3 -0.06 0.10 0.39 -0.51 4.01 3.93 3hpqA1 LYS 145 H -0.15 0.51 -0.21 -0.55 8.42 8.01 3hpqA1 LYS 145 HA -0.08 0.22 0.78 -0.75 4.32 4.48 3hpqA1 LYS 145 HB2 -0.09 -0.06 -0.13 -0.04 1.87 1.55 3hpqA1 LYS 145 HB3 -0.07 0.08 -0.15 -0.04 1.79 1.61 3hpqA1 LYS 145 HG2 -0.06 0.17 -0.47 -0.04 1.46 1.06 3hpqA1 LYS 145 HG3 -0.05 -0.06 -0.17 -0.04 1.46 1.14 3hpqA1 LYS 145 HD2 -0.03 0.18 -0.09 -0.04 1.69 1.70 3hpqA1 LYS 145 HD3 -0.04 0.06 -0.34 -0.04 1.68 1.32 3hpqA1 LYS 145 HE2 -0.03 0.04 -0.11 -0.04 2.99 2.85 3hpqA1 LYS 145 HE3 -0.03 -0.04 -0.09 -0.04 2.99 2.80 3hpqA1 ASP 146 H -0.10 0.70 0.00 -0.55 8.40 8.46 3hpqA1 ASP 146 HA -0.26 0.06 0.47 -0.75 4.63 4.15 3hpqA1 ASP 146 HB2 -0.14 0.14 0.04 -0.04 2.71 2.70 3hpqA1 ASP 146 HB3 -0.25 -0.15 0.13 -0.04 2.70 2.39 3hpqA1 ASP 147 H 0.12 0.16 0.17 -0.55 8.40 8.30 3hpqA1 ASP 147 HA -0.02 0.11 0.32 -0.75 4.63 4.29 3hpqA1 ASP 147 HB2 0.15 -0.03 0.13 -0.04 2.71 2.92 3hpqA1 ASP 147 HB3 0.06 0.09 0.03 -0.04 2.70 2.84 3hpqA1 VAL 148 H -0.03 -0.07 -0.20 -0.55 8.24 7.39 3hpqA1 VAL 148 HA -0.01 0.22 0.41 -0.75 4.13 3.99 3hpqA1 VAL 148 HB -0.07 -0.09 0.04 -0.04 2.12 1.95 3hpqA1 VAL 148 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 3hpqA1 VAL 148 HG23 0.00 0.00 -0.02 -0.04 0.95 0.90 3hpqA1 THR 149 H -0.16 -0.13 -0.09 -0.55 8.28 7.35 3hpqA1 THR 149 HA -0.04 0.32 0.90 -0.75 4.39 4.81 3hpqA1 THR 149 HB -0.01 0.08 0.07 -0.04 4.32 4.42 3hpqA1 THR 149 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 3hpqA1 GLY 150 H -0.10 0.22 -0.08 -0.55 8.43 7.93 3hpqA1 GLY 150 HA2 -0.06 0.15 0.24 -0.51 4.01 3.82 3hpqA1 GLY 150 HA3 -0.03 0.12 0.45 -0.51 4.01 4.04 3hpqA1 GLU 151 H -0.05 -0.12 -0.38 -0.55 8.60 7.50 3hpqA1 GLU 151 HA 0.02 0.15 0.48 -0.75 4.29 4.19 3hpqA1 GLU 151 HB2 0.20 -0.12 -0.00 -0.04 2.09 2.12 3hpqA1 GLU 151 HB3 0.11 0.06 0.03 -0.04 1.99 2.16 3hpqA1 GLU 151 HG2 0.05 0.06 -0.02 -0.04 2.34 2.39 3hpqA1 GLU 151 HG3 0.04 0.06 -0.15 -0.04 2.34 2.24 3hpqA1 GLU 152 H 0.02 0.09 0.17 -0.55 8.60 8.34 3hpqA1 GLU 152 HA -0.01 0.27 0.50 -0.75 4.29 4.29 3hpqA1 GLU 152 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.20 3hpqA1 GLU 152 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 3hpqA1 GLU 152 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 3hpqA1 GLU 152 HG3 -0.01 0.32 -0.03 -0.04 2.34 2.58 3hpqA1 LEU 153 H -0.03 0.61 0.23 -0.55 8.37 8.64 3hpqA1 LEU 153 HA 0.06 0.09 0.63 -0.75 4.35 4.37 3hpqA1 LEU 153 HB2 -0.05 -0.03 -0.08 -0.04 1.64 1.43 3hpqA1 LEU 153 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.47 3hpqA1 LEU 153 HG -0.14 0.04 -0.56 -0.04 1.64 0.94 3hpqA1 LEU 153 HD13 -0.38 -0.01 -0.31 -0.04 0.93 0.19 3hpqA1 LEU 153 HD23 0.03 -0.04 -0.41 -0.04 0.89 0.43 3hpqA1 THR 154 H 0.03 0.52 0.37 -0.55 8.28 8.64 3hpqA1 THR 154 HA -0.01 0.23 0.87 -0.75 4.39 4.72 3hpqA1 THR 154 HB -0.01 0.01 0.11 -0.04 4.32 4.39 3hpqA1 THR 154 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.06 3hpqA1 THR 155 H -0.01 0.21 0.17 -0.55 8.28 8.10 3hpqA1 THR 155 HA -0.01 0.20 1.07 -0.75 4.39 4.90 3hpqA1 THR 155 HB -0.02 0.18 0.13 -0.04 4.32 4.56 3hpqA1 THR 155 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.10 3hpqA1 ARG 156 H -0.00 0.19 0.10 -0.55 8.46 8.20 3hpqA1 ARG 156 HA -0.01 0.07 0.46 -0.75 4.34 4.12 3hpqA1 ARG 156 HB2 -0.00 0.07 0.08 -0.04 1.90 2.01 3hpqA1 ARG 156 HB3 -0.00 -0.11 -0.02 -0.04 1.80 1.62 3hpqA1 ARG 156 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 3hpqA1 ARG 156 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 3hpqA1 ARG 156 HD2 -0.00 0.02 -0.08 -0.04 3.22 3.11 3hpqA1 ARG 156 HD3 0.00 0.03 -0.06 -0.04 3.22 3.15 3hpqA1 LYS 157 H -0.01 0.00 0.17 -0.55 8.42 8.03 3hpqA1 LYS 157 HA -0.01 0.14 0.32 -0.75 4.32 4.02 3hpqA1 LYS 157 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 3hpqA1 LYS 157 HB3 -0.00 0.03 0.12 -0.04 1.79 1.90 3hpqA1 LYS 157 HG2 -0.01 0.04 0.05 -0.04 1.46 1.51 3hpqA1 LYS 157 HG3 -0.01 0.07 0.10 -0.04 1.46 1.58 3hpqA1 LYS 157 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 3hpqA1 LYS 157 HD3 -0.01 0.06 0.03 -0.04 1.68 1.72 3hpqA1 LYS 157 HE2 -0.01 0.11 0.07 -0.04 2.99 3.12 3hpqA1 LYS 157 HE3 -0.01 0.00 0.31 -0.04 2.99 3.25 3hpqA1 ASP 158 H -0.00 -0.00 -0.43 -0.55 8.40 7.42 3hpqA1 ASP 158 HA 0.00 0.23 0.80 -0.75 4.63 4.91 3hpqA1 ASP 158 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 3hpqA1 ASP 158 HB3 0.00 0.01 -0.10 -0.04 2.70 2.57 3hpqA1 ASP 159 H -0.00 0.46 -0.41 -0.55 8.40 7.90 3hpqA1 ASP 159 HA 0.01 0.14 0.66 -0.75 4.63 4.68 3hpqA1 ASP 159 HB2 -0.00 0.18 0.11 -0.04 2.71 2.96 3hpqA1 ASP 159 HB3 -0.00 0.19 0.19 -0.04 2.70 3.04 3hpqA1 GLN 160 H 0.00 0.13 -0.48 -0.55 8.47 7.57 3hpqA1 GLN 160 HA 0.00 0.23 0.76 -0.75 4.36 4.59 3hpqA1 GLN 160 HB2 0.00 0.14 0.03 -0.04 2.15 2.28 3hpqA1 GLN 160 HB3 0.00 -0.12 0.02 -0.04 2.02 1.88 3hpqA1 GLN 160 HG2 0.00 -0.13 0.05 -0.04 2.40 2.28 3hpqA1 GLN 160 HG3 0.00 0.01 0.15 -0.04 2.39 2.51 3hpqA1 GLN 160 HE21 -0.00 0.05 0.02 -0.04 6.97 7.00 3hpqA1 GLN 160 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 3hpqA1 GLU 161 H 0.01 0.21 0.15 -0.55 8.60 8.42 3hpqA1 GLU 161 HA 0.02 0.08 0.27 -0.75 4.29 3.90 3hpqA1 GLU 161 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 3hpqA1 GLU 161 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 3hpqA1 GLU 161 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.18 3hpqA1 GLU 161 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3hpqA1 GLU 162 H 0.01 0.11 -0.09 -0.55 8.60 8.09 3hpqA1 GLU 162 HA 0.02 0.07 0.41 -0.75 4.29 4.03 3hpqA1 GLU 162 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 3hpqA1 GLU 162 HB3 0.01 -0.02 0.08 -0.04 1.99 2.01 3hpqA1 GLU 162 HG2 0.01 0.04 -0.04 -0.04 2.34 2.30 3hpqA1 GLU 162 HG3 0.01 0.05 -0.33 -0.04 2.34 2.03 3hpqA1 THR 163 H 0.01 0.07 -0.26 -0.55 8.28 7.55 3hpqA1 THR 163 HA 0.01 0.11 0.41 -0.75 4.39 4.17 3hpqA1 THR 163 HB 0.01 0.11 0.06 -0.04 4.32 4.45 3hpqA1 THR 163 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 3hpqA1 VAL 164 H 0.02 0.53 -0.16 -0.55 8.24 8.07 3hpqA1 VAL 164 HA 0.01 0.02 0.44 -0.75 4.13 3.86 3hpqA1 VAL 164 HB 0.02 0.11 0.10 -0.04 2.12 2.30 3hpqA1 VAL 164 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 3hpqA1 VAL 164 HG23 0.02 0.07 -0.14 -0.04 0.95 0.86 3hpqA1 ARG 165 H 0.02 0.54 -0.10 -0.55 8.46 8.37 3hpqA1 ARG 165 HA 0.04 -0.04 0.45 -0.75 4.34 4.03 3hpqA1 ARG 165 HB2 0.03 0.21 0.18 -0.04 1.90 2.27 3hpqA1 ARG 165 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 3hpqA1 ARG 165 HG2 0.03 -0.08 0.05 -0.04 1.67 1.63 3hpqA1 ARG 165 HG3 0.02 0.27 0.07 -0.04 1.67 1.99 3hpqA1 ARG 165 HD2 0.02 0.02 0.02 -0.04 3.22 3.25 3hpqA1 ARG 165 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 3hpqA1 LYS 166 H 0.03 0.40 -0.25 -0.55 8.42 8.04 3hpqA1 LYS 166 HA 0.04 -0.04 0.45 -0.75 4.32 4.02 3hpqA1 LYS 166 HB2 0.02 0.18 0.25 -0.04 1.87 2.28 3hpqA1 LYS 166 HB3 0.02 0.02 0.08 -0.04 1.79 1.88 3hpqA1 LYS 166 HG2 0.02 -0.09 0.06 -0.04 1.46 1.41 3hpqA1 LYS 166 HG3 0.02 0.05 0.11 -0.04 1.46 1.59 3hpqA1 LYS 166 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3hpqA1 LYS 166 HD3 0.01 0.15 0.11 -0.04 1.68 1.91 3hpqA1 LYS 166 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 3hpqA1 LYS 166 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3hpqA1 ARG 167 H 0.02 0.46 0.03 -0.55 8.46 8.42 3hpqA1 ARG 167 HA 0.03 0.14 0.53 -0.75 4.34 4.30 3hpqA1 ARG 167 HB2 0.01 0.08 0.21 -0.04 1.90 2.16 3hpqA1 ARG 167 HB3 0.01 -0.12 0.07 -0.04 1.80 1.72 3hpqA1 ARG 167 HG2 0.02 0.13 0.11 -0.04 1.67 1.88 3hpqA1 ARG 167 HG3 0.01 0.17 0.10 -0.04 1.67 1.91 3hpqA1 ARG 167 HD2 0.01 -0.09 0.01 -0.04 3.22 3.11 3hpqA1 ARG 167 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3hpqA1 LEU 168 H 0.04 0.56 -0.15 -0.55 8.37 8.27 3hpqA1 LEU 168 HA 0.00 -0.05 0.53 -0.75 4.35 4.08 3hpqA1 LEU 168 HB2 0.07 0.23 0.26 -0.04 1.64 2.16 3hpqA1 LEU 168 HB3 0.18 -0.05 0.03 -0.04 1.64 1.76 3hpqA1 LEU 168 HG 0.02 0.06 0.07 -0.04 1.64 1.75 3hpqA1 LEU 168 HD13 0.09 -0.01 0.06 -0.04 0.93 1.02 3hpqA1 LEU 168 HD23 -0.00 -0.02 0.11 -0.04 0.89 0.94 3hpqA1 VAL 169 H 0.09 0.54 -0.02 -0.55 8.24 8.30 3hpqA1 VAL 169 HA 0.17 -0.03 0.44 -0.75 4.13 3.96 3hpqA1 VAL 169 HB 0.06 0.18 0.22 -0.04 2.12 2.53 3hpqA1 VAL 169 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 3hpqA1 VAL 169 HG23 0.06 0.06 0.10 -0.04 0.95 1.13 3hpqA1 GLU 170 H 0.06 0.63 -0.09 -0.55 8.60 8.66 3hpqA1 GLU 170 HA 0.03 -0.01 0.49 -0.75 4.29 4.04 3hpqA1 GLU 170 HB2 0.05 0.20 0.27 -0.04 2.09 2.56 3hpqA1 GLU 170 HB3 0.03 -0.13 0.08 -0.04 1.99 1.93 3hpqA1 GLU 170 HG2 0.03 0.07 0.11 -0.04 2.34 2.52 3hpqA1 GLU 170 HG3 0.03 0.19 0.14 -0.04 2.34 2.65 3hpqA1 TYR 171 H 0.12 0.64 -0.06 -0.55 8.29 8.43 3hpqA1 TYR 171 HA -0.06 -0.02 0.48 -0.75 4.56 4.21 3hpqA1 TYR 171 HB2 -0.11 0.04 0.19 -0.04 3.06 3.14 3hpqA1 TYR 171 HB3 -0.27 0.15 0.31 -0.04 2.98 3.14 3hpqA1 TYR 171 HD2 -0.46 0.06 -0.04 -0.04 7.15 6.67 3hpqA1 TYR 171 HE2 -0.06 0.04 -0.16 -0.04 6.85 6.64 3hpqA1 HIS 172 H 0.05 0.62 0.08 -0.55 8.41 8.61 3hpqA1 HIS 172 HA -0.05 -0.05 0.44 -0.75 4.63 4.22 3hpqA1 HIS 172 HB2 0.06 0.12 0.13 -0.04 3.26 3.53 3hpqA1 HIS 172 HB3 0.05 -0.02 0.11 -0.04 3.20 3.29 3hpqA1 HIS 172 HD2 0.10 0.08 -0.11 -0.04 6.97 7.00 3hpqA1 HIS 172 HE1 0.13 -0.03 0.05 -0.04 7.75 7.85 3hpqA1 GLN 173 H 0.04 0.31 -0.45 -0.55 8.47 7.83 3hpqA1 GLN 173 HA 0.01 0.09 0.67 -0.75 4.36 4.38 3hpqA1 GLN 173 HB2 0.04 0.10 0.14 -0.04 2.15 2.39 3hpqA1 GLN 173 HB3 0.01 0.03 0.19 -0.04 2.02 2.21 3hpqA1 GLN 173 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 3hpqA1 GLN 173 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 3hpqA1 GLN 173 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 3hpqA1 GLN 173 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3hpqA1 MET 174 H -0.06 0.70 0.24 -0.55 8.47 8.80 3hpqA1 MET 174 HA -0.06 0.10 0.68 -0.75 4.52 4.49 3hpqA1 MET 174 HB2 -0.05 0.11 0.16 -0.04 2.15 2.33 3hpqA1 MET 174 HB3 -0.05 -0.12 0.13 -0.04 2.03 1.94 3hpqA1 MET 174 HG2 -0.01 0.03 0.09 -0.04 2.63 2.69 3hpqA1 MET 174 HG3 -0.01 -0.06 0.07 -0.04 2.56 2.51 3hpqA1 MET 174 HE3 -0.03 -0.03 0.05 -0.04 2.10 2.05 3hpqA1 THR 175 H -0.27 0.54 0.27 -0.55 8.28 8.27 3hpqA1 THR 175 HA -0.17 0.22 0.79 -0.75 4.39 4.47 3hpqA1 THR 175 HB -0.75 -0.03 0.15 -0.04 4.32 3.65 3hpqA1 THR 175 HG23 -0.02 -0.03 0.01 -0.04 1.22 1.14 3hpqA1 ALA 176 H -0.53 0.52 0.14 -0.55 8.40 7.99 3hpqA1 ALA 176 HA -0.29 -0.03 0.36 -0.75 4.34 3.62 3hpqA1 ALA 176 HB3 -0.11 0.04 0.09 -0.04 1.41 1.39 3hpqA1 PRO 177 HA -0.01 0.03 0.37 -0.51 4.44 4.32 3hpqA1 PRO 177 HB2 -0.04 0.01 -0.12 -0.04 2.28 2.08 3hpqA1 PRO 177 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 3hpqA1 PRO 177 HG2 -0.05 0.13 -0.05 -0.04 2.03 2.02 3hpqA1 PRO 177 HG3 -0.03 0.05 -0.00 -0.04 2.03 2.01 3hpqA1 PRO 177 HD2 -0.13 0.09 -0.75 -0.04 3.68 2.85 3hpqA1 PRO 177 HD3 -0.11 0.19 -0.16 -0.04 3.65 3.53 3hpqA1 LEU 178 H -0.05 0.65 -0.58 -0.55 8.37 7.84 3hpqA1 LEU 178 HA -0.00 0.01 0.41 -0.75 4.35 4.01 3hpqA1 LEU 178 HB2 0.04 0.21 0.01 -0.04 1.64 1.86 3hpqA1 LEU 178 HB3 0.19 -0.03 -0.07 -0.04 1.64 1.69 3hpqA1 LEU 178 HG -0.10 0.05 -0.19 -0.04 1.64 1.35 3hpqA1 LEU 178 HD13 -0.06 -0.03 -0.37 -0.04 0.93 0.44 3hpqA1 LEU 178 HD23 -0.30 -0.01 -0.20 -0.04 0.89 0.34 3hpqA1 ILE 179 H 0.09 0.53 -0.17 -0.55 8.25 8.14 3hpqA1 ILE 179 HA 0.31 0.06 0.39 -0.75 4.18 4.18 3hpqA1 ILE 179 HB 0.09 0.08 0.12 -0.04 1.89 2.14 3hpqA1 ILE 179 HG12 0.26 -0.03 -0.03 -0.04 1.49 1.65 3hpqA1 ILE 179 HG13 0.15 0.03 0.06 -0.04 1.21 1.41 3hpqA1 ILE 179 HG23 0.11 -0.00 -0.18 -0.04 0.93 0.82 3hpqA1 ILE 179 HD13 0.17 -0.00 -0.01 -0.04 0.88 0.99 3hpqA1 GLY 180 H 0.04 0.21 -0.15 -0.55 8.43 7.98 3hpqA1 GLY 180 HA2 -0.06 0.06 0.42 -0.51 4.01 3.92 3hpqA1 GLY 180 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 3hpqA1 TYR 181 H 0.10 0.36 -0.25 -0.55 8.29 7.95 3hpqA1 TYR 181 HA -0.14 0.04 0.37 -0.75 4.56 4.07 3hpqA1 TYR 181 HB2 -0.16 0.04 0.09 -0.04 3.06 2.99 3hpqA1 TYR 181 HB3 -0.28 0.12 0.15 -0.04 2.98 2.93 3hpqA1 TYR 181 HD2 -0.83 0.02 -0.21 -0.04 7.15 6.09 3hpqA1 TYR 181 HE2 -0.28 0.02 -0.08 -0.04 6.85 6.47 3hpqA1 TYR 182 H 0.24 0.56 -0.19 -0.55 8.29 8.34 3hpqA1 TYR 182 HA 0.15 0.06 0.54 -0.75 4.56 4.56 3hpqA1 TYR 182 HB2 0.35 0.09 0.05 -0.04 3.06 3.51 3hpqA1 TYR 182 HB3 0.33 0.00 -0.04 -0.04 2.98 3.23 3hpqA1 TYR 182 HD2 0.18 0.05 -0.05 -0.04 7.15 7.29 3hpqA1 TYR 182 HE2 0.07 0.01 -0.06 -0.04 6.85 6.84 3hpqA1 SER 183 H -0.07 0.54 -0.11 -0.55 8.46 8.27 3hpqA1 SER 183 HA -0.36 0.03 0.52 -0.75 4.49 3.94 3hpqA1 SER 183 HB2 -0.18 0.04 0.15 -0.04 3.95 3.92 3hpqA1 SER 183 HB3 -0.22 -0.03 -0.00 -0.04 3.93 3.63 3hpqA1 LYS 184 H -0.10 0.54 -0.30 -0.55 8.42 8.01 3hpqA1 LYS 184 HA -0.08 0.02 0.41 -0.75 4.32 3.91 3hpqA1 LYS 184 HB2 -0.14 0.16 0.14 -0.04 1.87 1.98 3hpqA1 LYS 184 HB3 -0.23 0.13 0.09 -0.04 1.79 1.73 3hpqA1 LYS 184 HG2 -0.11 -0.01 -0.04 -0.04 1.46 1.26 3hpqA1 LYS 184 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.30 3hpqA1 LYS 184 HD2 -0.16 -0.02 -0.02 -0.04 1.69 1.45 3hpqA1 LYS 184 HD3 -0.19 0.01 -0.04 -0.04 1.68 1.41 3hpqA1 LYS 184 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 3hpqA1 LYS 184 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.81 3hpqA1 GLU 185 H -0.09 0.38 -0.07 -0.55 8.60 8.28 3hpqA1 GLU 185 HA -0.05 0.03 0.42 -0.75 4.29 3.94 3hpqA1 GLU 185 HB2 0.23 0.06 0.13 -0.04 2.09 2.47 3hpqA1 GLU 185 HB3 0.14 0.00 -0.09 -0.04 1.99 2.00 3hpqA1 GLU 185 HG2 -0.34 0.20 0.05 -0.04 2.34 2.22 3hpqA1 GLU 185 HG3 0.15 -0.03 -0.05 -0.04 2.34 2.37 3hpqA1 ALA 186 H 0.07 0.61 -0.33 -0.55 8.40 8.20 3hpqA1 ALA 186 HA 0.05 0.11 0.39 -0.75 4.34 4.14 3hpqA1 ALA 186 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 3hpqA1 GLU 187 H -0.02 0.42 -0.23 -0.55 8.60 8.22 3hpqA1 GLU 187 HA -0.01 0.06 0.53 -0.75 4.29 4.11 3hpqA1 GLU 187 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 3hpqA1 GLU 187 HB3 -0.03 -0.06 0.09 -0.04 1.99 1.95 3hpqA1 GLU 187 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.28 3hpqA1 GLU 187 HG3 -0.04 0.06 0.05 -0.04 2.34 2.37 3hpqA1 ALA 188 H -0.02 0.34 -0.40 -0.55 8.40 7.78 3hpqA1 ALA 188 HA -0.02 0.06 0.62 -0.75 4.34 4.24 3hpqA1 ALA 188 HB3 -0.03 0.00 0.11 -0.04 1.41 1.46 3hpqA1 GLY 189 H -0.01 0.36 -0.47 -0.55 8.43 7.77 3hpqA1 GLY 189 HA2 -0.01 0.09 0.33 -0.51 4.01 3.91 3hpqA1 GLY 189 HA3 -0.01 0.04 0.55 -0.51 4.01 4.07 3hpqA1 ASN 190 H 0.00 0.35 -0.03 -0.55 8.53 8.30 3hpqA1 ASN 190 HA 0.00 0.16 0.71 -0.75 4.76 4.87 3hpqA1 ASN 190 HB2 0.03 0.05 0.04 -0.04 2.88 2.95 3hpqA1 ASN 190 HB3 0.04 -0.06 0.02 -0.04 2.79 2.76 3hpqA1 ASN 190 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 3hpqA1 ASN 190 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 3hpqA1 THR 191 H 0.01 0.20 -0.00 -0.55 8.28 7.94 3hpqA1 THR 191 HA -0.07 0.23 0.45 -0.75 4.39 4.25 3hpqA1 THR 191 HB 0.04 0.12 -0.29 -0.04 4.32 4.15 3hpqA1 THR 191 HG23 0.14 -0.07 -0.44 -0.04 1.22 0.80 3hpqA1 LYS 192 H -0.19 0.57 0.18 -0.55 8.42 8.42 3hpqA1 LYS 192 HA -0.01 0.13 0.97 -0.75 4.32 4.65 3hpqA1 LYS 192 HB2 -0.25 0.03 0.11 -0.04 1.87 1.71 3hpqA1 LYS 192 HB3 -0.52 0.09 0.24 -0.04 1.79 1.57 3hpqA1 LYS 192 HG2 0.11 -0.04 -0.12 -0.04 1.46 1.37 3hpqA1 LYS 192 HG3 0.03 -0.05 0.14 -0.04 1.46 1.53 3hpqA1 LYS 192 HD2 0.04 0.06 0.02 -0.04 1.69 1.77 3hpqA1 LYS 192 HD3 0.10 -0.02 0.02 -0.04 1.68 1.74 3hpqA1 LYS 192 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.96 3hpqA1 LYS 192 HE3 -0.10 0.03 0.02 -0.04 2.99 2.90 3hpqA1 TYR 193 H 0.15 0.23 0.21 -0.55 8.29 8.33 3hpqA1 TYR 193 HA 0.05 0.25 1.09 -0.75 4.56 5.20 3hpqA1 TYR 193 HB2 0.06 0.04 -0.12 -0.04 3.06 2.99 3hpqA1 TYR 193 HB3 0.04 -0.01 0.07 -0.04 2.98 3.03 3hpqA1 TYR 193 HD2 0.09 0.00 -0.32 -0.04 7.15 6.88 3hpqA1 TYR 193 HE2 0.11 -0.06 -0.13 -0.04 6.85 6.74 3hpqA1 ALA 194 H -0.51 0.57 0.39 -0.55 8.40 8.31 3hpqA1 ALA 194 HA 0.09 0.09 0.68 -0.75 4.34 4.44 3hpqA1 ALA 194 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.33 3hpqA1 LYS 195 H 0.03 0.23 0.20 -0.55 8.42 8.32 3hpqA1 LYS 195 HA -0.07 0.28 1.11 -0.75 4.32 4.89 3hpqA1 LYS 195 HB2 0.16 -0.03 -0.05 -0.04 1.87 1.91 3hpqA1 LYS 195 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 3hpqA1 LYS 195 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 3hpqA1 LYS 195 HG3 0.06 -0.00 -0.10 -0.04 1.46 1.38 3hpqA1 LYS 195 HD2 0.10 -0.05 -0.12 -0.04 1.69 1.59 3hpqA1 LYS 195 HD3 0.13 0.00 -0.08 -0.04 1.68 1.69 3hpqA1 LYS 195 HE2 0.05 -0.03 -0.10 -0.04 2.99 2.86 3hpqA1 LYS 195 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 3hpqA1 VAL 196 H -0.16 0.68 0.38 -0.55 8.24 8.58 3hpqA1 VAL 196 HA -0.09 0.23 0.99 -0.75 4.13 4.49 3hpqA1 VAL 196 HB -0.19 -0.02 0.01 -0.04 2.12 1.89 3hpqA1 VAL 196 HG13 -0.21 0.02 -0.25 -0.04 0.97 0.49 3hpqA1 VAL 196 HG23 -0.59 0.02 -0.16 -0.04 0.95 0.18 3hpqA1 ASP 197 H -0.07 0.20 0.14 -0.55 8.40 8.13 3hpqA1 ASP 197 HA -0.02 0.14 0.79 -0.75 4.63 4.79 3hpqA1 ASP 197 HB2 -0.02 0.06 0.12 -0.04 2.71 2.84 3hpqA1 ASP 197 HB3 -0.03 0.02 0.24 -0.04 2.70 2.88 3hpqA1 GLY 198 H 0.02 0.55 0.31 -0.55 8.43 8.76 3hpqA1 GLY 198 HA2 0.05 0.06 0.26 -0.51 4.01 3.87 3hpqA1 GLY 198 HA3 0.11 0.04 0.24 -0.51 4.01 3.89 3hpqA1 THR 199 H -0.01 -0.01 -0.52 -0.55 8.28 7.19 3hpqA1 THR 199 HA -0.04 0.21 0.75 -0.75 4.39 4.56 3hpqA1 THR 199 HB -0.05 0.00 0.11 -0.04 4.32 4.35 3hpqA1 THR 199 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 3hpqA1 LYS 200 H -0.02 0.24 -0.15 -0.55 8.42 7.93 3hpqA1 LYS 200 HA -0.03 0.08 0.56 -0.75 4.32 4.18 3hpqA1 LYS 200 HB2 -0.02 0.04 0.03 -0.04 1.87 1.88 3hpqA1 LYS 200 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.77 3hpqA1 LYS 200 HG2 -0.02 0.01 0.04 -0.04 1.46 1.44 3hpqA1 LYS 200 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.43 3hpqA1 LYS 200 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.61 3hpqA1 LYS 200 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 3hpqA1 LYS 200 HE2 -0.02 0.01 0.02 -0.04 2.99 2.95 3hpqA1 LYS 200 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.91 3hpqA1 PRO 201 HA -0.01 0.16 0.51 -0.51 4.44 4.59 3hpqA1 PRO 201 HB2 -0.01 -0.17 0.05 -0.04 2.28 2.11 3hpqA1 PRO 201 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 3hpqA1 PRO 201 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 3hpqA1 PRO 201 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 3hpqA1 PRO 201 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 3hpqA1 PRO 201 HD3 -0.03 0.19 0.23 -0.04 3.65 4.00 3hpqA1 VAL 202 H 0.04 0.24 0.17 -0.55 8.24 8.13 3hpqA1 VAL 202 HA 0.08 0.11 0.30 -0.75 4.13 3.86 3hpqA1 VAL 202 HB 0.09 -0.00 0.13 -0.04 2.12 2.30 3hpqA1 VAL 202 HG13 0.26 0.01 -0.17 -0.04 0.97 1.03 3hpqA1 VAL 202 HG23 0.09 0.03 0.05 -0.04 0.95 1.08 3hpqA1 ALA 203 H 0.01 0.11 -0.20 -0.55 8.40 7.77 3hpqA1 ALA 203 HA -0.13 0.09 0.35 -0.75 4.34 3.90 3hpqA1 ALA 203 HB3 -0.05 0.02 0.03 -0.04 1.41 1.38 3hpqA1 GLU 204 H -0.02 0.24 -0.34 -0.55 8.60 7.94 3hpqA1 GLU 204 HA -0.04 0.08 0.40 -0.75 4.29 3.98 3hpqA1 GLU 204 HB2 -0.02 0.09 0.07 -0.04 2.09 2.19 3hpqA1 GLU 204 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 3hpqA1 GLU 204 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 3hpqA1 GLU 204 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.24 3hpqA1 VAL 205 H -0.01 0.51 -0.14 -0.55 8.24 8.05 3hpqA1 VAL 205 HA -0.05 0.01 0.43 -0.75 4.13 3.77 3hpqA1 VAL 205 HB 0.06 0.08 0.01 -0.04 2.12 2.23 3hpqA1 VAL 205 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 3hpqA1 VAL 205 HG23 0.01 0.08 -0.10 -0.04 0.95 0.89 3hpqA1 ARG 206 H -0.01 0.53 -0.25 -0.55 8.46 8.18 3hpqA1 ARG 206 HA 0.03 0.00 0.39 -0.75 4.34 4.01 3hpqA1 ARG 206 HB2 -0.16 0.01 0.07 -0.04 1.90 1.78 3hpqA1 ARG 206 HB3 -0.23 0.17 0.11 -0.04 1.80 1.81 3hpqA1 ARG 206 HG2 -0.20 0.01 -0.22 -0.04 1.67 1.22 3hpqA1 ARG 206 HG3 -0.17 -0.04 0.00 -0.04 1.67 1.41 3hpqA1 ARG 206 HD2 -2.09 -0.03 -0.03 -0.04 3.22 1.03 3hpqA1 ARG 206 HD3 -0.57 0.02 -0.04 -0.04 3.22 2.59 3hpqA1 ALA 207 H -0.07 0.37 -0.26 -0.55 8.40 7.89 3hpqA1 ALA 207 HA -0.07 0.04 0.45 -0.75 4.34 4.01 3hpqA1 ALA 207 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 3hpqA1 ASP 208 H -0.05 0.54 -0.11 -0.55 8.40 8.23 3hpqA1 ASP 208 HA -0.05 0.03 0.43 -0.75 4.63 4.28 3hpqA1 ASP 208 HB2 -0.08 0.09 0.20 -0.04 2.71 2.87 3hpqA1 ASP 208 HB3 -0.08 -0.04 0.00 -0.04 2.70 2.54 3hpqA1 LEU 209 H -0.06 0.64 -0.13 -0.55 8.37 8.27 3hpqA1 LEU 209 HA -0.10 0.02 0.36 -0.75 4.35 3.86 3hpqA1 LEU 209 HB2 -0.00 0.11 0.08 -0.04 1.64 1.79 3hpqA1 LEU 209 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 3hpqA1 LEU 209 HG -0.13 0.15 -0.01 -0.04 1.64 1.61 3hpqA1 LEU 209 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.78 3hpqA1 LEU 209 HD23 -0.26 -0.02 -0.13 -0.04 0.89 0.44 3hpqA1 GLU 210 H -0.03 0.48 -0.30 -0.55 8.60 8.20 3hpqA1 GLU 210 HA 0.03 0.00 0.39 -0.75 4.29 3.97 3hpqA1 GLU 210 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 3hpqA1 GLU 210 HB3 -0.03 0.10 0.08 -0.04 1.99 2.10 3hpqA1 GLU 210 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.24 3hpqA1 GLU 210 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.20 3hpqA1 LYS 211 H -0.04 0.43 -0.28 -0.55 8.42 7.97 3hpqA1 LYS 211 HA -0.02 0.01 0.46 -0.75 4.32 4.02 3hpqA1 LYS 211 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 3hpqA1 LYS 211 HB3 -0.03 0.15 0.12 -0.04 1.79 1.98 3hpqA1 LYS 211 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 3hpqA1 LYS 211 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 3hpqA1 LYS 211 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 3hpqA1 LYS 211 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 3hpqA1 LYS 211 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3hpqA1 LYS 211 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3hpqA1 ILE 212 H -0.07 0.27 -0.43 -0.55 8.25 7.47 3hpqA1 ILE 212 HA -0.03 0.07 0.47 -0.75 4.18 3.94 3hpqA1 ILE 212 HB -0.14 0.12 0.10 -0.04 1.89 1.92 3hpqA1 ILE 212 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 3hpqA1 ILE 212 HG13 -0.06 0.13 -0.01 -0.04 1.21 1.23 3hpqA1 ILE 212 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 3hpqA1 ILE 212 HD13 -0.08 -0.05 -0.13 -0.04 0.88 0.59 3hpqA1 LEU 213 H -0.14 0.30 -0.06 -0.55 8.37 7.93 3hpqA1 LEU 213 HA -0.62 0.13 0.58 -0.75 4.35 3.69 3hpqA1 LEU 213 HB2 -0.05 -0.04 0.02 -0.04 1.64 1.53 3hpqA1 LEU 213 HB3 -0.52 0.02 -0.07 -0.04 1.64 1.03 3hpqA1 LEU 213 HG -0.28 0.10 -0.06 -0.04 1.64 1.36 3hpqA1 LEU 213 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.56 3hpqA1 LEU 213 HD23 -0.86 0.00 -0.16 -0.04 0.89 -0.17 3hpqA1 GLY 214 H 0.02 0.51 -0.04 -0.55 8.43 8.37 3hpqA1 GLY 214 HA2 0.16 0.08 0.19 -0.51 4.01 3.92 3hpqA1 GLY 214 HA3 0.07 0.02 0.17 -0.51 4.01 3.76