============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 15 1.000 102.176 -54.547 136.752 -99.200 -91.000 TYR 44 0.840 84.167 -70.969 100.361 -99.200 -91.000 PHE 51 1.000 102.015 -64.443 109.717 -99.200 -91.000 HIS 66 0.900 94.743 -65.751 89.562 -99.200 -91.000 PHE 67 1.000 94.145 -62.218 93.704 -99.200 -91.000 PHE 84 1.000 88.547 -59.857 106.859 -99.200 -91.000 PHE 96 1.000 91.796 -58.522 115.211 -99.200 -91.000 PHE 113 1.000 96.907 -94.725 124.261 -99.200 -91.000 TRP 120 1.040 87.836 -88.904 128.384 -99.200 -91.000 TRP6 120 1.020 86.973 -87.413 126.776 -99.200 -91.000 PHE 122 1.000 86.320 -91.649 133.044 -99.200 -91.000 HIS 129 0.900 91.019 -97.974 152.972 -99.200 -91.000 HIS 132 0.900 95.276-108.852 141.564 -99.200 -91.000 HIS 135 0.900 96.429 -98.442 143.292 -99.200 -91.000 HIS 137 0.900 93.253 -99.913 134.973 -99.200 -91.000 TYR 151 0.840 75.716 -96.760 126.984 -99.200 -91.000 HIS 159 0.900 96.781 -87.677 118.880 -99.200 -91.000 TYR 160 0.840 93.790 -84.298 126.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huzE1 MET 1 HA -0.03 -0.09 0.21 -0.75 4.52 3.85 3huzE1 MET 1 HB2 0.07 0.24 0.08 -0.04 2.15 2.49 3huzE1 MET 1 HB3 -0.03 0.03 0.15 -0.04 2.03 2.15 3huzE1 MET 1 HG2 0.03 -0.02 0.04 -0.04 2.63 2.64 3huzE1 MET 1 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 3huzE1 MET 1 HE3 0.07 -0.00 0.11 -0.04 2.10 2.23 3huzE1 LYS 2 H -0.19 0.06 0.09 -0.55 8.42 7.82 3huzE1 LYS 2 HA -1.31 -0.09 0.35 -0.75 4.32 2.51 3huzE1 LYS 2 HB2 -0.03 -0.08 0.04 -0.04 1.87 1.76 3huzE1 LYS 2 HB3 -0.46 0.03 -0.04 -0.04 1.79 1.28 3huzE1 LYS 2 HG2 -0.13 -0.00 0.06 -0.04 1.46 1.34 3huzE1 LYS 2 HG3 -0.08 0.01 0.14 -0.04 1.46 1.49 3huzE1 LYS 2 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 3huzE1 LYS 2 HD3 0.05 -0.05 0.03 -0.04 1.68 1.68 3huzE1 LYS 2 HE2 -0.13 -0.06 -0.20 -0.04 2.99 2.56 3huzE1 LYS 2 HE3 -0.24 0.16 -0.20 -0.04 2.99 2.67 3huzE1 GLY 3 H -1.03 -0.01 0.11 -0.55 8.43 6.95 3huzE1 GLY 3 HA2 -0.11 0.29 1.03 -0.51 4.01 4.70 3huzE1 GLY 3 HA3 -0.19 -0.01 0.38 -0.51 4.01 3.68 3huzE1 ILE 4 H -0.01 0.28 0.16 -0.55 8.25 8.13 3huzE1 ILE 4 HA -0.00 -0.01 0.26 -0.75 4.18 3.68 3huzE1 ILE 4 HB -0.05 0.45 0.53 -0.04 1.89 2.77 3huzE1 ILE 4 HG12 0.02 -0.08 -0.03 -0.04 1.49 1.37 3huzE1 ILE 4 HG13 -0.07 -0.06 0.09 -0.04 1.21 1.12 3huzE1 ILE 4 HG23 0.18 0.02 -0.42 -0.04 0.93 0.67 3huzE1 ILE 4 HD13 0.02 0.04 -0.07 -0.04 0.88 0.83 3huzE1 LEU 5 H -0.19 0.30 0.12 -0.55 8.37 8.05 3huzE1 LEU 5 HA -0.18 0.14 0.78 -0.75 4.35 4.34 3huzE1 LEU 5 HB2 -0.62 -0.00 -0.11 -0.04 1.64 0.87 3huzE1 LEU 5 HB3 -0.23 0.09 0.05 -0.04 1.64 1.51 3huzE1 LEU 5 HG -0.06 -0.05 -0.21 -0.04 1.64 1.28 3huzE1 LEU 5 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 3huzE1 LEU 5 HD23 -0.03 0.02 -0.41 -0.04 0.89 0.43 3huzE1 GLY 6 H -0.24 0.31 -0.02 -0.55 8.43 7.93 3huzE1 GLY 6 HA2 -0.49 0.26 0.56 -0.51 4.01 3.83 3huzE1 GLY 6 HA3 -0.17 -0.10 0.07 -0.51 4.01 3.30 3huzE1 VAL 7 H 0.01 0.14 0.22 -0.55 8.24 8.07 3huzE1 VAL 7 HA -0.01 0.41 0.93 -0.75 4.13 4.71 3huzE1 VAL 7 HB 0.03 -0.03 -0.19 -0.04 2.12 1.89 3huzE1 VAL 7 HG13 0.12 0.02 -0.30 -0.04 0.97 0.77 3huzE1 VAL 7 HG23 0.07 0.00 -0.11 -0.04 0.95 0.86 3huzE1 LYS 8 H -0.01 0.37 0.19 -0.55 8.42 8.42 3huzE1 LYS 8 HA -0.01 0.12 0.57 -0.75 4.32 4.24 3huzE1 LYS 8 HB2 -0.02 0.07 0.10 -0.04 1.87 1.98 3huzE1 LYS 8 HB3 -0.01 0.07 0.33 -0.04 1.79 2.14 3huzE1 LYS 8 HG2 -0.02 -0.15 -0.08 -0.04 1.46 1.18 3huzE1 LYS 8 HG3 -0.03 -0.07 -0.09 -0.04 1.46 1.24 3huzE1 LYS 8 HD2 -0.03 0.35 -0.09 -0.04 1.69 1.88 3huzE1 LYS 8 HD3 -0.02 -0.17 -0.32 -0.04 1.68 1.12 3huzE1 LYS 8 HE2 -0.03 -0.24 -0.10 -0.04 2.99 2.58 3huzE1 LYS 8 HE3 -0.03 0.08 -0.06 -0.04 2.99 2.94 3huzE1 VAL 9 H 0.00 0.66 0.49 -0.55 8.24 8.84 3huzE1 VAL 9 HA 0.01 0.03 0.46 -0.75 4.13 3.87 3huzE1 VAL 9 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 3huzE1 VAL 9 HG13 0.01 0.18 -0.10 -0.04 0.97 1.02 3huzE1 VAL 9 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 3huzE1 GLY 10 H -0.01 0.27 0.12 -0.55 8.43 8.26 3huzE1 GLY 10 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 3huzE1 GLY 10 HA3 -0.01 0.17 0.70 -0.51 4.01 4.36 3huzE1 MET 11 H -0.02 0.24 0.24 -0.55 8.47 8.38 3huzE1 MET 11 HA -0.02 0.08 1.01 -0.75 4.52 4.82 3huzE1 MET 11 HB2 -0.03 0.33 0.19 -0.04 2.15 2.59 3huzE1 MET 11 HB3 -0.03 -0.08 0.01 -0.04 2.03 1.89 3huzE1 MET 11 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.53 3huzE1 MET 11 HG3 -0.03 -0.02 -0.08 -0.04 2.56 2.39 3huzE1 MET 11 HE3 -0.04 -0.02 -0.15 -0.04 2.10 1.85 3huzE1 THR 12 H -0.04 0.75 0.43 -0.55 8.28 8.87 3huzE1 THR 12 HA -0.04 0.10 0.57 -0.75 4.39 4.28 3huzE1 THR 12 HB -0.04 -0.09 0.21 -0.04 4.32 4.35 3huzE1 THR 12 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 3huzE1 ARG 13 H -0.09 0.27 0.21 -0.55 8.46 8.30 3huzE1 ARG 13 HA -0.13 0.19 0.93 -0.75 4.34 4.58 3huzE1 ARG 13 HB2 -0.26 0.00 -0.13 -0.04 1.90 1.48 3huzE1 ARG 13 HB3 -0.12 0.00 -0.11 -0.04 1.80 1.53 3huzE1 ARG 13 HG2 -0.09 -0.06 -0.02 -0.04 1.67 1.46 3huzE1 ARG 13 HG3 -0.20 0.02 0.05 -0.04 1.67 1.50 3huzE1 ARG 13 HD2 -0.16 -0.01 -0.07 -0.04 3.22 2.95 3huzE1 ARG 13 HD3 -0.07 0.02 -0.06 -0.04 3.22 3.07 3huzE1 ILE 14 H -0.19 0.42 0.15 -0.55 8.25 8.07 3huzE1 ILE 14 HA -0.23 0.24 0.95 -0.75 4.18 4.38 3huzE1 ILE 14 HB -0.03 -0.09 0.17 -0.04 1.89 1.90 3huzE1 ILE 14 HG12 -0.09 0.13 -0.00 -0.04 1.49 1.49 3huzE1 ILE 14 HG13 -0.08 0.01 -0.32 -0.04 1.21 0.78 3huzE1 ILE 14 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 3huzE1 ILE 14 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 3huzE1 PHE 15 H 0.05 0.21 0.13 -0.55 8.34 8.18 3huzE1 PHE 15 HA -0.00 0.28 0.85 -0.75 4.62 5.00 3huzE1 PHE 15 HB2 -0.00 -0.02 0.04 -0.04 3.15 3.13 3huzE1 PHE 15 HB3 -0.00 -0.05 -0.11 -0.04 3.06 2.86 3huzE1 PHE 15 HD2 -0.00 -0.05 -0.19 -0.04 7.28 7.00 3huzE1 PHE 15 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.24 3huzE1 PHE 15 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.20 3huzE1 ARG 16 H 0.13 0.79 0.24 -0.55 8.46 9.07 3huzE1 ARG 16 HA 0.07 0.12 0.86 -0.75 4.34 4.64 3huzE1 ARG 16 HB2 0.03 0.11 -0.03 -0.04 1.90 1.96 3huzE1 ARG 16 HB3 0.03 0.00 0.00 -0.04 1.80 1.79 3huzE1 ARG 16 HG2 0.03 0.09 -0.13 -0.04 1.67 1.63 3huzE1 ARG 16 HG3 0.01 -0.05 -0.34 -0.04 1.67 1.25 3huzE1 ARG 16 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 3huzE1 ARG 16 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.07 3huzE1 ASP 17 H 0.04 0.15 0.11 -0.55 8.40 8.15 3huzE1 ASP 17 HA 0.02 0.01 0.31 -0.75 4.63 4.23 3huzE1 ASP 17 HB2 0.02 0.10 -0.15 -0.04 2.71 2.64 3huzE1 ASP 17 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 3huzE1 ASP 18 H 0.05 -0.05 -0.45 -0.55 8.40 7.40 3huzE1 ASP 18 HA 0.03 -0.07 0.24 -0.75 4.63 4.08 3huzE1 ASP 18 HB2 0.02 0.30 0.17 -0.04 2.71 3.16 3huzE1 ASP 18 HB3 0.01 -0.03 0.20 -0.04 2.70 2.83 3huzE1 ARG 19 H 0.16 0.08 -0.01 -0.55 8.46 8.14 3huzE1 ARG 19 HA 0.12 -0.01 0.50 -0.75 4.34 4.20 3huzE1 ARG 19 HB2 0.04 -0.03 0.10 -0.04 1.90 1.97 3huzE1 ARG 19 HB3 0.05 0.18 -0.36 -0.04 1.80 1.62 3huzE1 ARG 19 HG2 0.04 0.08 -0.18 -0.04 1.67 1.57 3huzE1 ARG 19 HG3 0.03 -0.07 -0.31 -0.04 1.67 1.28 3huzE1 ARG 19 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.01 3huzE1 ARG 19 HD3 0.01 0.07 -0.08 -0.04 3.22 3.18 3huzE1 ALA 20 H 0.10 0.10 0.14 -0.55 8.40 8.19 3huzE1 ALA 20 HA -0.28 0.32 0.62 -0.75 4.34 4.25 3huzE1 ALA 20 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.30 3huzE1 VAL 21 H -0.21 0.26 0.04 -0.55 8.24 7.78 3huzE1 VAL 21 HA -0.06 0.22 0.71 -0.75 4.13 4.25 3huzE1 VAL 21 HB -0.05 0.05 -0.04 -0.04 2.12 2.04 3huzE1 VAL 21 HG13 -0.02 0.03 -0.29 -0.04 0.97 0.64 3huzE1 VAL 21 HG23 -0.07 -0.03 -0.08 -0.04 0.95 0.72 3huzE1 PRO 22 HA -0.08 0.05 0.56 -0.51 4.44 4.46 3huzE1 PRO 22 HB2 -0.04 0.06 -0.07 -0.04 2.28 2.18 3huzE1 PRO 22 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.97 3huzE1 PRO 22 HG2 -0.04 0.03 0.06 -0.04 2.03 2.05 3huzE1 PRO 22 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 3huzE1 PRO 22 HD2 -0.05 0.13 0.17 -0.04 3.68 3.90 3huzE1 PRO 22 HD3 -0.06 0.12 -0.01 -0.04 3.65 3.67 3huzE1 VAL 23 H -0.06 0.96 0.63 -0.55 8.24 9.22 3huzE1 VAL 23 HA -0.05 0.01 1.16 -0.75 4.13 4.51 3huzE1 VAL 23 HB -0.04 0.08 0.08 -0.04 2.12 2.19 3huzE1 VAL 23 HG13 -0.05 0.05 -0.44 -0.04 0.97 0.48 3huzE1 VAL 23 HG23 -0.05 -0.05 -0.13 -0.04 0.95 0.67 3huzE1 THR 24 H -0.04 0.33 0.44 -0.55 8.28 8.47 3huzE1 THR 24 HA -0.03 0.14 1.05 -0.75 4.39 4.79 3huzE1 THR 24 HB -0.03 0.05 0.07 -0.04 4.32 4.36 3huzE1 THR 24 HG23 -0.04 -0.04 -0.11 -0.04 1.22 0.99 3huzE1 VAL 25 H -0.02 0.92 0.49 -0.55 8.24 9.08 3huzE1 VAL 25 HA -0.02 0.32 1.20 -0.75 4.13 4.87 3huzE1 VAL 25 HB -0.01 0.01 0.14 -0.04 2.12 2.23 3huzE1 VAL 25 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 3huzE1 VAL 25 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 3huzE1 ILE 26 H -0.01 0.65 0.43 -0.55 8.25 8.77 3huzE1 ILE 26 HA -0.01 0.26 0.93 -0.75 4.18 4.61 3huzE1 ILE 26 HB -0.01 -0.04 -0.01 -0.04 1.89 1.78 3huzE1 ILE 26 HG12 -0.04 0.10 -0.16 -0.04 1.49 1.35 3huzE1 ILE 26 HG13 -0.05 -0.02 -0.20 -0.04 1.21 0.90 3huzE1 ILE 26 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.57 3huzE1 ILE 26 HD13 -0.03 0.02 -0.42 -0.04 0.88 0.40 3huzE1 LEU 27 H 0.01 0.21 0.19 -0.55 8.37 8.25 3huzE1 LEU 27 HA 0.06 0.34 1.06 -0.75 4.35 5.05 3huzE1 LEU 27 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 3huzE1 LEU 27 HB3 0.10 -0.14 0.34 -0.04 1.64 1.90 3huzE1 LEU 27 HG 0.25 -0.13 0.12 -0.04 1.64 1.84 3huzE1 LEU 27 HD13 0.08 0.09 -0.02 -0.04 0.93 1.04 3huzE1 LEU 27 HD23 0.09 -0.00 0.04 -0.04 0.89 0.97 3huzE1 ALA 28 H 0.05 0.23 -0.15 -0.55 8.40 7.98 3huzE1 ALA 28 HA -0.11 0.30 0.56 -0.75 4.34 4.35 3huzE1 ALA 28 HB3 0.06 -0.04 0.01 -0.04 1.41 1.40 3huzE1 GLY 29 H 0.34 0.42 -0.26 -0.55 8.43 8.38 3huzE1 GLY 29 HA2 0.18 -0.02 0.26 -0.51 4.01 3.92 3huzE1 GLY 29 HA3 0.37 0.01 0.36 -0.51 4.01 4.25 3huzE1 PRO 30 HA 0.10 0.06 0.55 -0.51 4.44 4.64 3huzE1 PRO 30 HB2 -0.03 0.00 0.11 -0.04 2.28 2.32 3huzE1 PRO 30 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 3huzE1 PRO 30 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3huzE1 PRO 30 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 3huzE1 PRO 30 HD2 -0.10 0.08 0.24 -0.04 3.68 3.86 3huzE1 PRO 30 HD3 0.06 0.09 0.21 -0.04 3.65 3.96 3huzE1 CYS 31 H 0.11 0.36 0.28 -0.55 8.50 8.70 3huzE1 CYS 31 HA 0.24 0.34 0.97 -0.75 4.58 5.38 3huzE1 CYS 31 HB2 0.11 0.08 0.26 -0.04 2.97 3.37 3huzE1 CYS 31 HB3 0.11 -0.07 0.05 -0.04 2.97 3.02 3huzE1 PRO 32 HA 0.03 -0.14 0.51 -0.51 4.44 4.33 3huzE1 PRO 32 HB2 0.03 0.07 -0.02 -0.04 2.28 2.31 3huzE1 PRO 32 HB3 0.03 -0.00 0.01 -0.04 2.02 2.01 3huzE1 PRO 32 HG2 0.01 0.14 -0.06 -0.04 2.03 2.07 3huzE1 PRO 32 HG3 0.02 -0.03 -0.07 -0.04 2.03 1.90 3huzE1 PRO 32 HD2 0.07 0.14 -0.15 -0.04 3.68 3.70 3huzE1 PRO 32 HD3 0.07 0.31 -0.33 -0.04 3.65 3.66 3huzE1 VAL 33 H 0.01 -0.15 0.26 -0.55 8.24 7.80 3huzE1 VAL 33 HA -0.05 0.17 0.38 -0.75 4.13 3.88 3huzE1 VAL 33 HB -0.06 0.07 -0.01 -0.04 2.12 2.08 3huzE1 VAL 33 HG13 -0.01 -0.16 0.02 -0.04 0.97 0.77 3huzE1 VAL 33 HG23 -0.19 -0.02 -0.24 -0.04 0.95 0.47 3huzE1 VAL 34 H -0.13 0.93 0.27 -0.55 8.24 8.75 3huzE1 VAL 34 HA -0.29 0.07 0.88 -0.75 4.13 4.04 3huzE1 VAL 34 HB -0.04 0.01 0.08 -0.04 2.12 2.13 3huzE1 VAL 34 HG13 -0.01 0.09 -0.37 -0.04 0.97 0.65 3huzE1 VAL 34 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.85 3huzE1 GLN 35 H -0.79 0.04 -0.19 -0.55 8.47 6.99 3huzE1 GLN 35 HA -0.80 -0.06 0.36 -0.75 4.36 3.10 3huzE1 GLN 35 HB2 -0.20 -0.05 0.15 -0.04 2.15 2.02 3huzE1 GLN 35 HB3 -0.19 0.40 0.66 -0.04 2.02 2.86 3huzE1 GLN 35 HG2 -0.12 -0.14 -0.31 -0.04 2.40 1.79 3huzE1 GLN 35 HG3 -0.12 0.13 -0.14 -0.04 2.39 2.23 3huzE1 GLN 35 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.84 3huzE1 GLN 35 HE22 -0.06 0.05 -0.01 -0.04 7.69 7.62 3huzE1 ARG 36 H -0.16 0.10 0.15 -0.55 8.46 8.00 3huzE1 ARG 36 HA -0.14 0.18 0.75 -0.75 4.34 4.36 3huzE1 ARG 36 HB2 -0.05 -0.01 0.14 -0.04 1.90 1.93 3huzE1 ARG 36 HB3 -0.04 -0.07 0.04 -0.04 1.80 1.69 3huzE1 ARG 36 HG2 -0.08 -0.10 0.09 -0.04 1.67 1.54 3huzE1 ARG 36 HG3 -0.12 0.38 0.34 -0.04 1.67 2.23 3huzE1 ARG 36 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 3huzE1 ARG 36 HD3 -0.11 0.05 0.07 -0.04 3.22 3.18 3huzE1 ARG 37 H -0.16 0.36 0.05 -0.55 8.46 8.17 3huzE1 ARG 37 HA -0.20 0.31 0.91 -0.75 4.34 4.60 3huzE1 ARG 37 HB2 -0.44 -0.09 -0.09 -0.04 1.90 1.24 3huzE1 ARG 37 HB3 -0.94 -0.02 0.01 -0.04 1.80 0.80 3huzE1 ARG 37 HG2 -0.17 -0.00 -0.49 -0.04 1.67 0.97 3huzE1 ARG 37 HG3 -0.22 -0.01 -0.20 -0.04 1.67 1.20 3huzE1 ARG 37 HD2 -0.24 -0.01 -0.09 -0.04 3.22 2.83 3huzE1 ARG 37 HD3 -0.14 0.12 -0.16 -0.04 3.22 3.01 3huzE1 THR 38 H -0.09 0.22 -0.16 -0.55 8.28 7.70 3huzE1 THR 38 HA -0.08 0.17 0.40 -0.75 4.39 4.13 3huzE1 THR 38 HB -0.03 0.06 0.09 -0.04 4.32 4.40 3huzE1 THR 38 HG23 -0.03 0.03 0.01 -0.04 1.22 1.19 3huzE1 PRO 39 HA 0.01 -0.12 0.44 -0.51 4.44 4.26 3huzE1 PRO 39 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 3huzE1 PRO 39 HB3 0.02 0.20 0.01 -0.04 2.02 2.21 3huzE1 PRO 39 HG2 0.00 0.12 -0.01 -0.04 2.03 2.10 3huzE1 PRO 39 HG3 0.00 0.13 -0.19 -0.04 2.03 1.92 3huzE1 PRO 39 HD2 -0.02 0.14 0.17 -0.04 3.68 3.93 3huzE1 PRO 39 HD3 -0.04 0.13 0.20 -0.04 3.65 3.89 3huzE1 GLU 40 H -0.01 0.10 -0.27 -0.55 8.60 7.87 3huzE1 GLU 40 HA 0.01 0.26 0.70 -0.75 4.29 4.50 3huzE1 GLU 40 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 3huzE1 GLU 40 HB3 0.00 0.03 0.03 -0.04 1.99 2.02 3huzE1 GLU 40 HG2 -0.00 -0.07 -0.12 -0.04 2.34 2.11 3huzE1 GLU 40 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 3huzE1 LYS 41 H -0.01 -0.01 -0.27 -0.55 8.42 7.58 3huzE1 LYS 41 HA 0.01 0.22 0.70 -0.75 4.32 4.49 3huzE1 LYS 41 HB2 0.00 0.04 0.10 -0.04 1.87 1.97 3huzE1 LYS 41 HB3 0.00 0.03 -0.15 -0.04 1.79 1.63 3huzE1 LYS 41 HG2 -0.02 -0.15 -0.07 -0.04 1.46 1.18 3huzE1 LYS 41 HG3 -0.03 0.08 -0.21 -0.04 1.46 1.26 3huzE1 LYS 41 HD2 0.02 0.06 -0.03 -0.04 1.69 1.69 3huzE1 LYS 41 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 3huzE1 LYS 41 HE2 -0.01 -0.22 -0.03 -0.04 2.99 2.68 3huzE1 LYS 41 HE3 -0.02 0.18 -0.04 -0.04 2.99 3.07 3huzE1 ASP 42 H -0.01 -0.20 0.12 -0.55 8.40 7.76 3huzE1 ASP 42 HA 0.06 0.20 0.69 -0.75 4.63 4.82 3huzE1 ASP 42 HB2 -0.18 0.01 -0.20 -0.04 2.71 2.29 3huzE1 ASP 42 HB3 -0.12 -0.02 -0.05 -0.04 2.70 2.47 3huzE1 GLY 43 H 0.00 -0.09 0.27 -0.55 8.43 8.07 3huzE1 GLY 43 HA2 0.05 0.27 0.58 -0.51 4.01 4.40 3huzE1 GLY 43 HA3 0.10 0.19 0.64 -0.51 4.01 4.43 3huzE1 TYR 44 H -0.01 0.01 -0.32 -0.55 8.29 7.42 3huzE1 TYR 44 HA 0.01 0.33 1.30 -0.75 4.56 5.44 3huzE1 TYR 44 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 3huzE1 TYR 44 HB3 0.01 0.04 -0.13 -0.04 2.98 2.86 3huzE1 TYR 44 HD2 0.01 0.11 -0.20 -0.04 7.15 7.03 3huzE1 TYR 44 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 3huzE1 THR 45 H -0.33 0.40 0.12 -0.55 8.28 7.93 3huzE1 THR 45 HA -0.14 -0.06 0.30 -0.75 4.39 3.74 3huzE1 THR 45 HB 0.02 0.27 -0.24 -0.04 4.32 4.32 3huzE1 THR 45 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 3huzE1 ALA 46 H -0.12 0.19 0.18 -0.55 8.40 8.10 3huzE1 ALA 46 HA 0.03 0.01 0.25 -0.75 4.34 3.86 3huzE1 ALA 46 HB3 0.02 0.00 0.14 -0.04 1.41 1.53 3huzE1 VAL 47 H 0.02 0.03 0.14 -0.55 8.24 7.88 3huzE1 VAL 47 HA -0.10 0.07 0.70 -0.75 4.13 4.04 3huzE1 VAL 47 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 3huzE1 VAL 47 HG13 -0.11 -0.01 -0.28 -0.04 0.97 0.53 3huzE1 VAL 47 HG23 -0.23 0.11 -0.13 -0.04 0.95 0.66 3huzE1 GLN 48 H -0.10 0.62 0.12 -0.55 8.47 8.56 3huzE1 GLN 48 HA -0.00 0.14 0.57 -0.75 4.36 4.31 3huzE1 GLN 48 HB2 -0.03 -0.07 -0.07 -0.04 2.15 1.94 3huzE1 GLN 48 HB3 -0.09 0.13 0.02 -0.04 2.02 2.04 3huzE1 GLN 48 HG2 -0.04 -0.05 -0.41 -0.04 2.40 1.86 3huzE1 GLN 48 HG3 -0.01 0.03 -0.32 -0.04 2.39 2.04 3huzE1 GLN 48 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3huzE1 GLN 48 HE22 -0.00 -0.06 -0.14 -0.04 7.69 7.45 3huzE1 LEU 49 H 0.02 0.67 0.30 -0.55 8.37 8.82 3huzE1 LEU 49 HA 0.00 0.01 0.70 -0.75 4.35 4.30 3huzE1 LEU 49 HB2 0.05 0.08 0.07 -0.04 1.64 1.79 3huzE1 LEU 49 HB3 0.07 0.13 -0.13 -0.04 1.64 1.67 3huzE1 LEU 49 HG 0.05 -0.07 -0.21 -0.04 1.64 1.37 3huzE1 LEU 49 HD13 0.06 -0.05 -0.36 -0.04 0.93 0.54 3huzE1 LEU 49 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 3huzE1 GLY 50 H 0.04 0.37 0.04 -0.55 8.43 8.34 3huzE1 GLY 50 HA2 0.07 0.24 0.78 -0.51 4.01 4.59 3huzE1 GLY 50 HA3 0.05 -0.02 0.25 -0.51 4.01 3.79 3huzE1 PHE 51 H 0.11 0.30 0.04 -0.55 8.34 8.24 3huzE1 PHE 51 HA 0.01 0.01 0.33 -0.75 4.62 4.21 3huzE1 PHE 51 HB2 0.01 0.31 0.34 -0.04 3.15 3.77 3huzE1 PHE 51 HB3 0.01 0.04 -0.30 -0.04 3.06 2.77 3huzE1 PHE 51 HD2 0.01 0.11 -0.29 -0.04 7.28 7.08 3huzE1 PHE 51 HE2 0.01 -0.17 -0.17 -0.04 7.38 7.01 3huzE1 PHE 51 HZ 0.01 -0.06 0.14 -0.04 7.32 7.38 3huzE1 LEU 52 H -1.25 0.18 0.14 -0.55 8.37 6.89 3huzE1 LEU 52 HA -0.54 -0.01 0.38 -0.75 4.35 3.42 3huzE1 LEU 52 HB2 0.17 0.11 -0.26 -0.04 1.64 1.61 3huzE1 LEU 52 HB3 -0.01 -0.15 0.54 -0.04 1.64 1.99 3huzE1 LEU 52 HG -0.06 0.06 0.08 -0.04 1.64 1.68 3huzE1 LEU 52 HD13 0.18 -0.00 -0.03 -0.04 0.93 1.04 3huzE1 LEU 52 HD23 0.04 -0.01 0.11 -0.04 0.89 1.00 3huzE1 PRO 53 HA -0.09 0.12 0.22 -0.51 4.44 4.19 3huzE1 PRO 53 HB2 -0.11 -0.01 -0.01 -0.04 2.28 2.11 3huzE1 PRO 53 HB3 -0.08 -0.03 0.11 -0.04 2.02 1.97 3huzE1 PRO 53 HG2 -0.16 0.01 0.09 -0.04 2.03 1.93 3huzE1 PRO 53 HG3 -0.14 0.08 0.08 -0.04 2.03 2.00 3huzE1 PRO 53 HD2 -0.40 0.09 0.20 -0.04 3.68 3.54 3huzE1 PRO 53 HD3 -0.55 -0.02 0.25 -0.04 3.65 3.30 3huzE1 GLN 54 H -0.04 0.02 0.06 -0.55 8.47 7.97 3huzE1 GLN 54 HA -0.02 0.03 0.32 -0.75 4.36 3.93 3huzE1 GLN 54 HB2 -0.02 -0.09 0.09 -0.04 2.15 2.09 3huzE1 GLN 54 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 3huzE1 GLN 54 HG2 -0.05 -0.18 -0.95 -0.04 2.40 1.18 3huzE1 GLN 54 HG3 -0.03 0.12 -0.18 -0.04 2.39 2.26 3huzE1 GLN 54 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.81 3huzE1 GLN 54 HE22 -0.04 0.04 -0.11 -0.04 7.69 7.54 3huzE1 ASN 55 H -0.01 -0.03 -0.01 -0.55 8.53 7.92 3huzE1 ASN 55 HA -0.01 0.02 0.36 -0.75 4.76 4.38 3huzE1 ASN 55 HB2 -0.01 0.63 0.33 -0.04 2.88 3.78 3huzE1 ASN 55 HB3 -0.00 -0.15 -0.02 -0.04 2.79 2.57 3huzE1 ASN 55 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 3huzE1 ASN 55 HD22 0.00 0.12 -0.08 -0.04 7.74 7.74 3huzE1 PRO 56 HA -0.00 0.05 0.50 -0.51 4.44 4.47 3huzE1 PRO 56 HB2 -0.00 0.04 0.22 -0.04 2.28 2.50 3huzE1 PRO 56 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 3huzE1 PRO 56 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3huzE1 PRO 56 HG3 -0.00 0.02 0.09 -0.04 2.03 2.09 3huzE1 PRO 56 HD2 -0.00 0.15 0.18 -0.04 3.68 3.97 3huzE1 PRO 56 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 3huzE1 LYS 57 H -0.00 0.48 0.45 -0.55 8.42 8.80 3huzE1 LYS 57 HA 0.00 0.11 0.34 -0.75 4.32 4.03 3huzE1 LYS 57 HB2 0.00 0.06 -0.08 -0.04 1.87 1.81 3huzE1 LYS 57 HB3 0.00 -0.02 0.18 -0.04 1.79 1.91 3huzE1 LYS 57 HG2 0.00 0.04 0.10 -0.04 1.46 1.56 3huzE1 LYS 57 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 3huzE1 LYS 57 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3huzE1 LYS 57 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3huzE1 LYS 57 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 3huzE1 LYS 57 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 3huzE1 ARG 58 H 0.00 0.02 -0.95 -0.55 8.46 6.99 3huzE1 ARG 58 HA 0.00 0.09 0.51 -0.75 4.34 4.19 3huzE1 ARG 58 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.79 3huzE1 ARG 58 HB3 0.00 -0.02 0.17 -0.04 1.80 1.91 3huzE1 ARG 58 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 3huzE1 ARG 58 HG3 0.00 0.00 -0.08 -0.04 1.67 1.55 3huzE1 ARG 58 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 3huzE1 ARG 58 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 3huzE1 VAL 59 H 0.00 -0.05 -1.24 -0.55 8.24 6.40 3huzE1 VAL 59 HA 0.01 0.12 0.39 -0.75 4.13 3.89 3huzE1 VAL 59 HB 0.01 0.07 -0.03 -0.04 2.12 2.12 3huzE1 VAL 59 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 3huzE1 VAL 59 HG23 0.01 -0.10 0.07 -0.04 0.95 0.89 3huzE1 ASN 60 H 0.01 0.33 0.04 -0.55 8.53 8.36 3huzE1 ASN 60 HA 0.01 0.04 0.26 -0.75 4.76 4.31 3huzE1 ASN 60 HB2 0.01 -0.32 0.19 -0.04 2.88 2.72 3huzE1 ASN 60 HB3 0.01 0.38 0.12 -0.04 2.79 3.26 3huzE1 ASN 60 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 3huzE1 ASN 60 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 3huzE1 ARG 61 H 0.01 0.11 0.08 -0.55 8.46 8.10 3huzE1 ARG 61 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 3huzE1 ARG 61 HB2 0.01 -0.02 0.15 -0.04 1.90 1.99 3huzE1 ARG 61 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 3huzE1 ARG 61 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 3huzE1 ARG 61 HG3 0.01 -0.04 0.01 -0.04 1.67 1.60 3huzE1 ARG 61 HD2 0.01 0.04 0.03 -0.04 3.22 3.25 3huzE1 ARG 61 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3huzE1 PRO 62 HA 0.02 -0.04 0.66 -0.51 4.44 4.57 3huzE1 PRO 62 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 3huzE1 PRO 62 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 3huzE1 PRO 62 HG2 0.01 0.09 0.04 -0.04 2.03 2.13 3huzE1 PRO 62 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 3huzE1 PRO 62 HD2 0.01 0.07 -0.13 -0.04 3.68 3.59 3huzE1 PRO 62 HD3 0.01 0.05 0.10 -0.04 3.65 3.78 3huzE1 LEU 63 H 0.03 -0.04 0.26 -0.55 8.37 8.07 3huzE1 LEU 63 HA 0.02 0.34 0.98 -0.75 4.35 4.94 3huzE1 LEU 63 HB2 0.02 0.08 0.05 -0.04 1.64 1.76 3huzE1 LEU 63 HB3 0.03 -0.17 -0.04 -0.04 1.64 1.43 3huzE1 LEU 63 HG 0.02 0.04 0.04 -0.04 1.64 1.70 3huzE1 LEU 63 HD13 0.01 0.06 -0.08 -0.04 0.93 0.89 3huzE1 LEU 63 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3huzE1 LYS 64 H 0.04 -0.01 0.11 -0.55 8.42 8.01 3huzE1 LYS 64 HA 0.08 -0.07 0.38 -0.75 4.32 3.96 3huzE1 LYS 64 HB2 0.02 -0.02 -0.03 -0.04 1.87 1.80 3huzE1 LYS 64 HB3 0.03 0.19 -0.09 -0.04 1.79 1.88 3huzE1 LYS 64 HG2 0.08 -0.10 0.07 -0.04 1.46 1.47 3huzE1 LYS 64 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 3huzE1 LYS 64 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3huzE1 LYS 64 HD3 -0.05 0.22 0.09 -0.04 1.68 1.89 3huzE1 LYS 64 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3huzE1 LYS 64 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 3huzE1 GLY 65 H 0.08 0.00 -0.31 -0.55 8.43 7.66 3huzE1 GLY 65 HA2 0.08 0.22 0.60 -0.51 4.01 4.40 3huzE1 GLY 65 HA3 0.06 -0.03 0.21 -0.51 4.01 3.74 3huzE1 HIS 66 H 0.22 -0.12 -0.39 -0.55 8.41 7.57 3huzE1 HIS 66 HA 0.04 -0.01 0.26 -0.75 4.63 4.17 3huzE1 HIS 66 HB2 0.14 -0.06 0.00 -0.04 3.26 3.31 3huzE1 HIS 66 HB3 0.44 0.01 -0.08 -0.04 3.20 3.52 3huzE1 HIS 66 HD2 0.04 -0.04 0.03 -0.04 6.97 6.96 3huzE1 HIS 66 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.73 3huzE1 PHE 67 H 0.47 0.14 -0.36 -0.55 8.34 8.04 3huzE1 PHE 67 HA -0.00 0.09 0.81 -0.75 4.62 4.77 3huzE1 PHE 67 HB2 0.04 0.06 0.01 -0.04 3.15 3.22 3huzE1 PHE 67 HB3 0.02 -0.04 0.03 -0.04 3.06 3.03 3huzE1 PHE 67 HD2 0.11 -0.01 -0.11 -0.04 7.28 7.22 3huzE1 PHE 67 HE2 0.14 0.02 -0.03 -0.04 7.38 7.47 3huzE1 PHE 67 HZ 0.04 -0.03 0.02 -0.04 7.32 7.31 3huzE1 ALA 68 H 0.06 0.10 0.16 -0.55 8.40 8.18 3huzE1 ALA 68 HA 0.03 0.12 0.40 -0.75 4.34 4.13 3huzE1 ALA 68 HB3 0.03 -0.01 0.14 -0.04 1.41 1.52 3huzE1 LYS 69 H 0.09 0.08 -0.04 -0.55 8.42 8.00 3huzE1 LYS 69 HA 0.04 0.01 0.27 -0.75 4.32 3.89 3huzE1 LYS 69 HB2 0.07 0.17 -0.13 -0.04 1.87 1.94 3huzE1 LYS 69 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 3huzE1 LYS 69 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 3huzE1 LYS 69 HG3 0.06 -0.06 0.08 -0.04 1.46 1.50 3huzE1 LYS 69 HD2 0.04 -0.16 0.05 -0.04 1.69 1.58 3huzE1 LYS 69 HD3 0.06 -0.04 0.04 -0.04 1.68 1.70 3huzE1 LYS 69 HE2 0.16 0.14 -0.00 -0.04 2.99 3.25 3huzE1 LYS 69 HE3 0.17 -0.02 -0.04 -0.04 2.99 3.06 3huzE1 ALA 70 H 0.08 0.38 -0.93 -0.55 8.40 7.39 3huzE1 ALA 70 HA 0.04 0.02 0.30 -0.75 4.34 3.95 3huzE1 ALA 70 HB3 0.06 0.03 0.14 -0.04 1.41 1.61 3huzE1 GLY 71 H 0.03 0.28 -0.44 -0.55 8.43 7.74 3huzE1 GLY 71 HA2 0.01 -0.09 0.33 -0.51 4.01 3.76 3huzE1 GLY 71 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 3huzE1 VAL 72 H 0.01 0.02 0.06 -0.55 8.24 7.78 3huzE1 VAL 72 HA 0.00 -0.08 0.37 -0.75 4.13 3.67 3huzE1 VAL 72 HB -0.01 0.12 -0.09 -0.04 2.12 2.10 3huzE1 VAL 72 HG13 -0.00 -0.00 0.16 -0.04 0.97 1.08 3huzE1 VAL 72 HG23 -0.00 -0.05 -0.10 -0.04 0.95 0.75 3huzE1 GLU 73 H 0.01 0.82 -0.82 -0.55 8.60 8.06 3huzE1 GLU 73 HA 0.01 0.03 0.35 -0.75 4.29 3.93 3huzE1 GLU 73 HB2 0.01 -0.16 -0.35 -0.04 2.09 1.55 3huzE1 GLU 73 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 3huzE1 GLU 73 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.19 3huzE1 GLU 73 HG3 0.01 0.09 0.05 -0.04 2.34 2.45 3huzE1 PRO 74 HA -0.03 0.22 0.32 -0.51 4.44 4.44 3huzE1 PRO 74 HB2 0.03 0.72 -0.32 -0.04 2.28 2.66 3huzE1 PRO 74 HB3 -0.02 -0.15 -0.39 -0.04 2.02 1.42 3huzE1 PRO 74 HG2 0.03 0.05 -0.04 -0.04 2.03 2.03 3huzE1 PRO 74 HG3 0.04 -0.14 0.01 -0.04 2.03 1.89 3huzE1 PRO 74 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 3huzE1 PRO 74 HD3 0.01 0.13 0.03 -0.04 3.65 3.77 3huzE1 VAL 75 H -0.02 0.77 0.27 -0.55 8.24 8.71 3huzE1 VAL 75 HA 0.01 0.01 0.45 -0.75 4.13 3.84 3huzE1 VAL 75 HB 0.01 -0.13 0.35 -0.04 2.12 2.31 3huzE1 VAL 75 HG13 0.02 -0.03 0.00 -0.04 0.97 0.91 3huzE1 VAL 75 HG23 -0.01 0.09 0.18 -0.04 0.95 1.16 3huzE1 ARG 76 H 0.05 0.10 0.12 -0.55 8.46 8.18 3huzE1 ARG 76 HA 0.04 -0.03 0.34 -0.75 4.34 3.95 3huzE1 ARG 76 HB2 0.13 0.01 0.11 -0.04 1.90 2.11 3huzE1 ARG 76 HB3 0.08 0.02 0.14 -0.04 1.80 2.00 3huzE1 ARG 76 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 3huzE1 ARG 76 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 3huzE1 ARG 76 HD2 0.09 0.01 0.02 -0.04 3.22 3.30 3huzE1 ARG 76 HD3 0.07 -0.04 0.00 -0.04 3.22 3.22 3huzE1 ILE 77 H 0.03 1.47 0.54 -0.55 8.25 9.74 3huzE1 ILE 77 HA 0.03 0.14 0.20 -0.75 4.18 3.80 3huzE1 ILE 77 HB 0.03 -0.02 0.08 -0.04 1.89 1.94 3huzE1 ILE 77 HG12 0.02 0.19 0.21 -0.04 1.49 1.87 3huzE1 ILE 77 HG13 0.02 0.01 0.22 -0.04 1.21 1.42 3huzE1 ILE 77 HG23 0.02 -0.05 0.10 -0.04 0.93 0.95 3huzE1 ILE 77 HD13 0.01 -0.05 0.05 -0.04 0.88 0.85 3huzE1 LEU 78 H 0.03 0.06 0.16 -0.55 8.37 8.07 3huzE1 LEU 78 HA 0.05 0.37 1.11 -0.75 4.35 5.13 3huzE1 LEU 78 HB2 0.01 -0.09 -0.23 -0.04 1.64 1.29 3huzE1 LEU 78 HB3 0.02 0.00 -0.45 -0.04 1.64 1.17 3huzE1 LEU 78 HG 0.02 -0.13 0.02 -0.04 1.64 1.51 3huzE1 LEU 78 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3huzE1 LEU 78 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 3huzE1 ARG 79 H 0.03 0.71 0.32 -0.55 8.46 8.97 3huzE1 ARG 79 HA 0.02 0.03 0.65 -0.75 4.34 4.28 3huzE1 ARG 79 HB2 0.01 0.03 -0.02 -0.04 1.90 1.89 3huzE1 ARG 79 HB3 0.02 0.12 0.01 -0.04 1.80 1.91 3huzE1 ARG 79 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 3huzE1 ARG 79 HG3 0.01 -0.09 0.13 -0.04 1.67 1.69 3huzE1 ARG 79 HD2 0.02 0.18 -0.92 -0.04 3.22 2.46 3huzE1 ARG 79 HD3 0.02 0.00 -0.20 -0.04 3.22 2.99 3huzE1 GLU 80 H 0.04 0.10 0.14 -0.55 8.60 8.33 3huzE1 GLU 80 HA 0.04 0.16 0.64 -0.75 4.29 4.38 3huzE1 GLU 80 HB2 0.09 0.06 0.05 -0.04 2.09 2.24 3huzE1 GLU 80 HB3 0.11 -0.20 0.05 -0.04 1.99 1.90 3huzE1 GLU 80 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.17 3huzE1 GLU 80 HG3 0.05 0.03 -0.06 -0.04 2.34 2.33 3huzE1 ILE 81 H 0.09 -0.12 0.23 -0.55 8.25 7.89 3huzE1 ILE 81 HA 0.06 0.27 0.94 -0.75 4.18 4.70 3huzE1 ILE 81 HB 0.23 -0.08 0.03 -0.04 1.89 2.03 3huzE1 ILE 81 HG12 0.09 0.05 -0.24 -0.04 1.49 1.34 3huzE1 ILE 81 HG13 0.10 -0.13 -0.05 -0.04 1.21 1.09 3huzE1 ILE 81 HG23 0.01 0.03 0.13 -0.04 0.93 1.06 3huzE1 ILE 81 HD13 0.03 0.16 -0.11 -0.04 0.88 0.92 3huzE1 ARG 82 H 0.12 -0.18 0.11 -0.55 8.46 7.95 3huzE1 ARG 82 HA 0.14 -0.02 0.57 -0.75 4.34 4.27 3huzE1 ARG 82 HB2 0.08 0.10 -0.34 -0.04 1.90 1.70 3huzE1 ARG 82 HB3 0.10 0.07 -0.04 -0.04 1.80 1.88 3huzE1 ARG 82 HG2 0.16 -0.13 -0.02 -0.04 1.67 1.64 3huzE1 ARG 82 HG3 0.07 0.03 -0.08 -0.04 1.67 1.65 3huzE1 ARG 82 HD2 0.21 0.10 0.09 -0.04 3.22 3.58 3huzE1 ARG 82 HD3 0.47 -0.07 -0.01 -0.04 3.22 3.57 3huzE1 ASP 83 H 0.10 0.47 0.12 -0.55 8.40 8.54 3huzE1 ASP 83 HA 0.07 -0.07 0.20 -0.75 4.63 4.08 3huzE1 ASP 83 HB2 0.08 0.18 -0.02 -0.04 2.71 2.90 3huzE1 ASP 83 HB3 0.07 -0.04 0.16 -0.04 2.70 2.84 3huzE1 PHE 84 H 0.13 -0.05 -0.49 -0.55 8.34 7.38 3huzE1 PHE 84 HA -0.00 0.20 0.61 -0.75 4.62 4.68 3huzE1 PHE 84 HB2 0.01 0.43 -0.30 -0.04 3.15 3.24 3huzE1 PHE 84 HB3 -0.00 -0.18 -0.24 -0.04 3.06 2.59 3huzE1 PHE 84 HD2 -0.01 0.07 -0.15 -0.04 7.28 7.14 3huzE1 PHE 84 HE2 -0.04 0.01 -0.13 -0.04 7.38 7.18 3huzE1 PHE 84 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 3huzE1 ASN 85 H -0.18 0.27 -0.07 -0.55 8.53 8.00 3huzE1 ASN 85 HA -0.37 0.15 0.74 -0.75 4.76 4.53 3huzE1 ASN 85 HB2 -0.10 -0.05 -0.20 -0.04 2.88 2.48 3huzE1 ASN 85 HB3 -0.10 0.02 0.09 -0.04 2.79 2.75 3huzE1 ASN 85 HD21 -0.06 -0.05 0.00 -0.04 7.03 6.88 3huzE1 ASN 85 HD22 -0.08 -0.07 -0.01 -0.04 7.74 7.54 3huzE1 PRO 86 HA -0.20 0.19 0.58 -0.51 4.44 4.50 3huzE1 PRO 86 HB2 -0.12 0.05 -0.09 -0.04 2.28 2.08 3huzE1 PRO 86 HB3 -0.36 0.08 -0.05 -0.04 2.02 1.65 3huzE1 PRO 86 HG2 -0.20 -0.09 -0.16 -0.04 2.03 1.54 3huzE1 PRO 86 HG3 -0.29 0.08 -0.13 -0.04 2.03 1.66 3huzE1 PRO 86 HD2 -0.38 0.07 0.09 -0.04 3.68 3.41 3huzE1 PRO 86 HD3 -1.17 0.19 -0.21 -0.04 3.65 2.42 3huzE1 GLU 87 H -0.06 0.20 0.04 -0.55 8.60 8.24 3huzE1 GLU 87 HA -0.03 0.09 0.51 -0.75 4.29 4.10 3huzE1 GLU 87 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 3huzE1 GLU 87 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 3huzE1 GLU 87 HG2 -0.02 -0.07 0.13 -0.04 2.34 2.34 3huzE1 GLU 87 HG3 -0.01 0.05 0.12 -0.04 2.34 2.46 3huzE1 GLY 88 H -0.05 0.68 -0.06 -0.55 8.43 8.46 3huzE1 GLY 88 HA2 -0.04 -0.07 0.16 -0.51 4.01 3.56 3huzE1 GLY 88 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 3huzE1 ASP 89 H -0.00 0.19 -0.05 -0.55 8.40 7.99 3huzE1 ASP 89 HA 0.04 -0.02 0.56 -0.75 4.63 4.45 3huzE1 ASP 89 HB2 0.02 0.09 0.00 -0.04 2.71 2.79 3huzE1 ASP 89 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 3huzE1 THR 90 H 0.02 -0.08 0.14 -0.55 8.28 7.81 3huzE1 THR 90 HA 0.03 0.03 0.44 -0.75 4.39 4.14 3huzE1 THR 90 HB 0.02 0.29 0.20 -0.04 4.32 4.80 3huzE1 THR 90 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.97 3huzE1 VAL 91 H 0.06 0.57 0.26 -0.55 8.24 8.58 3huzE1 VAL 91 HA 0.03 0.16 0.96 -0.75 4.13 4.52 3huzE1 VAL 91 HB 0.08 0.07 0.11 -0.04 2.12 2.33 3huzE1 VAL 91 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 3huzE1 VAL 91 HG23 0.10 -0.04 -0.17 -0.04 0.95 0.80 3huzE1 THR 92 H 0.01 0.22 0.21 -0.55 8.28 8.17 3huzE1 THR 92 HA 0.05 0.46 0.89 -0.75 4.39 5.03 3huzE1 THR 92 HB 0.03 -0.01 0.06 -0.04 4.32 4.37 3huzE1 THR 92 HG23 0.05 0.03 -0.19 -0.04 1.22 1.07 3huzE1 VAL 93 H 0.04 0.44 0.16 -0.55 8.24 8.33 3huzE1 VAL 93 HA 0.02 0.04 0.29 -0.75 4.13 3.72 3huzE1 VAL 93 HB 0.04 -0.05 -0.09 -0.04 2.12 1.98 3huzE1 VAL 93 HG13 0.10 0.03 -0.15 -0.04 0.97 0.90 3huzE1 VAL 93 HG23 0.08 0.04 -0.11 -0.04 0.95 0.91 3huzE1 GLU 94 H -0.00 -0.01 -0.79 -0.55 8.60 7.25 3huzE1 GLU 94 HA 0.00 0.00 0.31 -0.75 4.29 3.85 3huzE1 GLU 94 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 3huzE1 GLU 94 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3huzE1 GLU 94 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3huzE1 GLU 94 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 3huzE1 ILE 95 H -0.13 0.42 -0.39 -0.55 8.25 7.60 3huzE1 ILE 95 HA -0.16 -0.05 0.33 -0.75 4.18 3.55 3huzE1 ILE 95 HB -0.53 -0.02 -0.07 -0.04 1.89 1.23 3huzE1 ILE 95 HG12 -0.22 0.07 -0.01 -0.04 1.49 1.29 3huzE1 ILE 95 HG13 -0.13 -0.06 0.03 -0.04 1.21 1.01 3huzE1 ILE 95 HG23 -1.40 0.02 -0.24 -0.04 0.93 -0.73 3huzE1 ILE 95 HD13 -0.05 0.01 0.06 -0.04 0.88 0.86 3huzE1 PHE 96 H -0.19 0.26 -0.10 -0.55 8.34 7.75 3huzE1 PHE 96 HA -0.02 0.09 0.73 -0.75 4.62 4.67 3huzE1 PHE 96 HB2 -0.02 0.00 -0.07 -0.04 3.15 3.02 3huzE1 PHE 96 HB3 -0.02 -0.04 -0.15 -0.04 3.06 2.81 3huzE1 PHE 96 HD2 -0.04 -0.00 -0.14 -0.04 7.28 7.06 3huzE1 PHE 96 HE2 -0.08 -0.00 -0.28 -0.04 7.38 6.98 3huzE1 PHE 96 HZ -0.11 0.19 -0.57 -0.04 7.32 6.79 3huzE1 LYS 97 H 0.14 0.12 0.12 -0.55 8.42 8.24 3huzE1 LYS 97 HA 0.06 0.20 0.75 -0.75 4.32 4.57 3huzE1 LYS 97 HB2 0.05 -0.06 0.08 -0.04 1.87 1.90 3huzE1 LYS 97 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 3huzE1 LYS 97 HG2 0.04 0.07 -0.10 -0.04 1.46 1.43 3huzE1 LYS 97 HG3 0.03 -0.04 0.01 -0.04 1.46 1.43 3huzE1 LYS 97 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3huzE1 LYS 97 HD3 0.02 -0.05 0.00 -0.04 1.68 1.62 3huzE1 LYS 97 HE2 0.04 0.05 0.00 -0.04 2.99 3.04 3huzE1 LYS 97 HE3 0.02 0.21 -0.14 -0.04 2.99 3.04 3huzE1 PRO 98 HA 0.01 0.13 0.26 -0.51 4.44 4.33 3huzE1 PRO 98 HB2 0.02 -0.00 0.09 -0.04 2.28 2.34 3huzE1 PRO 98 HB3 0.01 -0.08 -0.04 -0.04 2.02 1.88 3huzE1 PRO 98 HG2 0.02 -0.03 0.08 -0.04 2.03 2.07 3huzE1 PRO 98 HG3 0.03 0.03 -0.12 -0.04 2.03 1.92 3huzE1 PRO 98 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 3huzE1 PRO 98 HD3 0.05 0.27 0.19 -0.04 3.65 4.11 3huzE1 GLY 99 H -0.01 0.57 0.41 -0.55 8.43 8.85 3huzE1 GLY 99 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.82 3huzE1 GLY 99 HA3 0.00 0.14 0.91 -0.51 4.01 4.56 3huzE1 GLU 100 H 0.00 0.25 0.10 -0.55 8.60 8.40 3huzE1 GLU 100 HA 0.00 0.11 0.50 -0.75 4.29 4.15 3huzE1 GLU 100 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 3huzE1 GLU 100 HB3 0.01 -0.12 0.19 -0.04 1.99 2.02 3huzE1 GLU 100 HG2 0.05 0.01 0.07 -0.04 2.34 2.43 3huzE1 GLU 100 HG3 0.04 0.14 0.04 -0.04 2.34 2.52 3huzE1 ARG 101 H -0.04 0.23 0.18 -0.55 8.46 8.28 3huzE1 ARG 101 HA -0.08 0.45 0.78 -0.75 4.34 4.74 3huzE1 ARG 101 HB2 -0.03 -0.09 -0.01 -0.04 1.90 1.74 3huzE1 ARG 101 HB3 -0.04 0.00 -0.10 -0.04 1.80 1.62 3huzE1 ARG 101 HG2 -0.03 0.00 -0.99 -0.04 1.67 0.62 3huzE1 ARG 101 HG3 -0.02 -0.03 -0.14 -0.04 1.67 1.44 3huzE1 ARG 101 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 3huzE1 ARG 101 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 3huzE1 VAL 102 H -0.12 0.50 0.21 -0.55 8.24 8.29 3huzE1 VAL 102 HA -0.12 0.13 0.99 -0.75 4.13 4.39 3huzE1 VAL 102 HB -0.26 0.22 -0.02 -0.04 2.12 2.01 3huzE1 VAL 102 HG13 -0.63 -0.03 -0.42 -0.04 0.97 -0.15 3huzE1 VAL 102 HG23 -0.24 -0.02 -0.28 -0.04 0.95 0.37 3huzE1 ASP 103 H -0.08 0.87 0.17 -0.55 8.40 8.81 3huzE1 ASP 103 HA -0.05 0.07 0.95 -0.75 4.63 4.85 3huzE1 ASP 103 HB2 -0.04 0.11 0.05 -0.04 2.71 2.80 3huzE1 ASP 103 HB3 -0.03 0.07 -0.08 -0.04 2.70 2.62 3huzE1 VAL 104 H -0.06 0.29 0.09 -0.55 8.24 8.01 3huzE1 VAL 104 HA -0.06 0.25 0.88 -0.75 4.13 4.45 3huzE1 VAL 104 HB -0.05 -0.03 0.00 -0.04 2.12 1.99 3huzE1 VAL 104 HG13 -0.05 -0.01 -0.29 -0.04 0.97 0.57 3huzE1 VAL 104 HG23 -0.09 -0.02 -0.25 -0.04 0.95 0.55 3huzE1 THR 105 H -0.04 0.37 0.14 -0.55 8.28 8.21 3huzE1 THR 105 HA -0.02 0.20 1.07 -0.75 4.39 4.88 3huzE1 THR 105 HB -0.02 0.06 0.11 -0.04 4.32 4.42 3huzE1 THR 105 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 3huzE1 GLY 106 H -0.02 0.64 0.32 -0.55 8.43 8.83 3huzE1 GLY 106 HA2 -0.02 0.33 0.84 -0.51 4.01 4.65 3huzE1 GLY 106 HA3 -0.03 -0.12 0.25 -0.51 4.01 3.60 3huzE1 THR 107 H -0.03 0.05 -0.02 -0.55 8.28 7.74 3huzE1 THR 107 HA -0.02 0.41 0.69 -0.75 4.39 4.73 3huzE1 THR 107 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 3huzE1 THR 107 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.95 3huzE1 SER 108 H -0.03 0.25 0.02 -0.55 8.46 8.14 3huzE1 SER 108 HA -0.06 -0.12 0.36 -0.75 4.49 3.91 3huzE1 SER 108 HB2 -0.12 0.11 0.05 -0.04 3.95 3.94 3huzE1 SER 108 HB3 -0.05 0.04 0.07 -0.04 3.93 3.95 3huzE1 LYS 109 H -0.09 0.09 0.12 -0.55 8.42 7.98 3huzE1 LYS 109 HA -0.08 0.08 0.49 -0.75 4.32 4.06 3huzE1 LYS 109 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.74 3huzE1 LYS 109 HB3 -0.09 0.07 -0.01 -0.04 1.79 1.72 3huzE1 LYS 109 HG2 -0.06 0.02 -0.04 -0.04 1.46 1.34 3huzE1 LYS 109 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.27 3huzE1 LYS 109 HD2 -0.07 0.00 -0.04 -0.04 1.69 1.54 3huzE1 LYS 109 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 3huzE1 LYS 109 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 3huzE1 LYS 109 HE3 -0.04 0.12 -0.11 -0.04 2.99 2.91 3huzE1 GLY 110 H -0.10 0.17 0.28 -0.55 8.43 8.23 3huzE1 GLY 110 HA2 -0.22 -0.04 0.76 -0.51 4.01 4.00 3huzE1 GLY 110 HA3 -0.17 0.04 0.42 -0.51 4.01 3.80 3huzE1 ARG 111 H -0.34 0.61 0.43 -0.55 8.46 8.62 3huzE1 ARG 111 HA -0.15 0.08 0.56 -0.75 4.34 4.08 3huzE1 ARG 111 HB2 -0.52 0.10 0.09 -0.04 1.90 1.53 3huzE1 ARG 111 HB3 -0.15 -0.06 0.13 -0.04 1.80 1.68 3huzE1 ARG 111 HG2 -0.28 -0.02 -0.01 -0.04 1.67 1.32 3huzE1 ARG 111 HG3 -0.24 -0.03 -0.10 -0.04 1.67 1.26 3huzE1 ARG 111 HD2 -0.57 0.15 0.07 -0.04 3.22 2.83 3huzE1 ARG 111 HD3 -1.31 -0.02 -0.06 -0.04 3.22 1.79 3huzE1 GLY 112 H -0.19 0.04 -0.29 -0.55 8.43 7.44 3huzE1 GLY 112 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 3huzE1 GLY 112 HA3 -0.01 0.15 0.49 -0.51 4.01 4.13 3huzE1 PHE 113 H 0.18 0.17 0.04 -0.55 8.34 8.17 3huzE1 PHE 113 HA 0.03 0.03 0.23 -0.75 4.62 4.15 3huzE1 PHE 113 HB2 0.02 -0.01 0.09 -0.04 3.15 3.22 3huzE1 PHE 113 HB3 0.00 0.03 0.17 -0.04 3.06 3.23 3huzE1 PHE 113 HD2 0.02 0.11 -0.21 -0.04 7.28 7.15 3huzE1 PHE 113 HE2 0.02 -0.06 -0.02 -0.04 7.38 7.29 3huzE1 PHE 113 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 3huzE1 ALA 114 H 0.18 0.60 -0.20 -0.55 8.40 8.43 3huzE1 ALA 114 HA 0.04 0.00 0.37 -0.75 4.34 3.99 3huzE1 ALA 114 HB3 0.15 0.03 -0.05 -0.04 1.41 1.50 3huzE1 GLY 115 H -0.05 0.11 0.12 -0.55 8.43 8.07 3huzE1 GLY 115 HA2 -0.01 -0.04 0.52 -0.51 4.01 3.97 3huzE1 GLY 115 HA3 -0.10 0.08 0.34 -0.51 4.01 3.82 3huzE1 VAL 116 H -0.06 0.06 0.07 -0.55 8.24 7.76 3huzE1 VAL 116 HA -0.17 -0.07 0.36 -0.75 4.13 3.50 3huzE1 VAL 116 HB -0.15 0.02 -0.09 -0.04 2.12 1.86 3huzE1 VAL 116 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.76 3huzE1 VAL 116 HG23 -1.28 -0.01 -0.06 -0.04 0.95 -0.44 3huzE1 MET 117 H -0.18 -0.25 0.07 -0.55 8.47 7.55 3huzE1 MET 117 HA 0.02 0.01 0.21 -0.75 4.52 4.01 3huzE1 MET 117 HB2 0.07 -0.02 -0.22 -0.04 2.15 1.94 3huzE1 MET 117 HB3 -0.01 0.57 0.57 -0.04 2.03 3.12 3huzE1 MET 117 HG2 0.01 -0.07 0.05 -0.04 2.63 2.59 3huzE1 MET 117 HG3 0.05 0.10 -0.07 -0.04 2.56 2.59 3huzE1 MET 117 HE3 0.05 0.02 -0.08 -0.04 2.10 2.05 3huzE1 LYS 118 H -0.10 -0.24 -0.28 -0.55 8.42 7.24 3huzE1 LYS 118 HA -0.01 0.06 0.26 -0.75 4.32 3.88 3huzE1 LYS 118 HB2 -0.02 0.24 0.39 -0.04 1.87 2.44 3huzE1 LYS 118 HB3 -0.05 0.03 -0.18 -0.04 1.79 1.54 3huzE1 LYS 118 HG2 0.18 0.01 -0.17 -0.04 1.46 1.44 3huzE1 LYS 118 HG3 0.06 -0.03 0.02 -0.04 1.46 1.47 3huzE1 LYS 118 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3huzE1 LYS 118 HD3 0.05 0.03 -0.02 -0.04 1.68 1.69 3huzE1 LYS 118 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 3huzE1 LYS 118 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 3huzE1 ARG 119 H -0.25 0.50 -0.19 -0.55 8.46 7.96 3huzE1 ARG 119 HA -1.38 0.12 0.35 -0.75 4.34 2.68 3huzE1 ARG 119 HB2 -0.38 0.22 -0.11 -0.04 1.90 1.59 3huzE1 ARG 119 HB3 -1.17 -0.11 0.06 -0.04 1.80 0.54 3huzE1 ARG 119 HG2 -0.54 -0.04 -0.09 -0.04 1.67 0.96 3huzE1 ARG 119 HG3 -0.24 0.12 -0.24 -0.04 1.67 1.27 3huzE1 ARG 119 HD2 -2.21 -0.11 -0.09 -0.04 3.22 0.77 3huzE1 ARG 119 HD3 -1.00 -0.07 -0.02 -0.04 3.22 2.09 3huzE1 TRP 120 H -0.39 -0.06 0.08 -0.55 7.97 7.06 3huzE1 TRP 120 HA -0.12 0.37 0.82 -0.75 4.62 4.94 3huzE1 TRP 120 HB2 -0.48 -0.09 0.05 -0.04 3.23 2.66 3huzE1 TRP 120 HB3 0.06 0.07 0.15 -0.04 3.23 3.47 3huzE1 TRP 120 HD1 -0.50 -0.12 -0.09 -0.04 7.22 6.47 3huzE1 TRP 120 HE1 -0.13 0.58 0.14 -0.04 10.20 10.74 3huzE1 TRP 120 HE3 -0.03 -0.01 -0.00 -0.04 7.59 7.51 3huzE1 TRP 120 HZ2 -0.05 0.09 0.05 -0.04 7.44 7.48 3huzE1 TRP 120 HZ3 -0.02 -0.02 -0.00 -0.04 7.13 7.05 3huzE1 TRP 120 HH2 -0.02 0.00 0.01 -0.04 7.19 7.14 3huzE1 ASN 121 H -0.05 -0.32 -0.26 -0.55 8.53 7.35 3huzE1 ASN 121 HA 0.06 -0.01 0.26 -0.75 4.76 4.31 3huzE1 ASN 121 HB2 0.16 0.25 0.08 -0.04 2.88 3.33 3huzE1 ASN 121 HB3 0.10 -0.01 0.10 -0.04 2.79 2.94 3huzE1 ASN 121 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 3huzE1 ASN 121 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 3huzE1 PHE 122 H 0.29 -0.18 -0.38 -0.55 8.34 7.51 3huzE1 PHE 122 HA 0.07 0.07 0.32 -0.75 4.62 4.32 3huzE1 PHE 122 HB2 0.08 -0.03 -0.13 -0.04 3.15 3.03 3huzE1 PHE 122 HB3 0.06 0.03 0.03 -0.04 3.06 3.14 3huzE1 PHE 122 HD2 0.10 0.05 -0.06 -0.04 7.28 7.33 3huzE1 PHE 122 HE2 0.03 0.07 0.02 -0.04 7.38 7.47 3huzE1 PHE 122 HZ -0.13 0.03 0.06 -0.04 7.32 7.24 3huzE1 ALA 123 H 0.12 0.09 0.17 -0.55 8.40 8.23 3huzE1 ALA 123 HA 0.10 0.16 0.53 -0.75 4.34 4.38 3huzE1 ALA 123 HB3 0.06 -0.01 0.10 -0.04 1.41 1.51 3huzE1 GLY 124 H 0.19 -0.07 -0.39 -0.55 8.43 7.60 3huzE1 GLY 124 HA2 0.14 0.27 0.14 -0.51 4.01 4.06 3huzE1 GLY 124 HA3 0.11 0.10 0.39 -0.51 4.01 4.10 3huzE1 GLY 125 H 0.12 0.68 0.35 -0.55 8.43 9.04 3huzE1 GLY 125 HA2 0.08 0.13 0.86 -0.51 4.01 4.58 3huzE1 GLY 125 HA3 0.11 0.00 0.28 -0.51 4.01 3.89 3huzE1 PRO 126 HA 0.08 -0.06 0.47 -0.51 4.44 4.43 3huzE1 PRO 126 HB2 0.14 0.00 0.35 -0.04 2.28 2.73 3huzE1 PRO 126 HB3 0.15 0.05 0.26 -0.04 2.02 2.43 3huzE1 PRO 126 HG2 0.08 -0.01 0.16 -0.04 2.03 2.21 3huzE1 PRO 126 HG3 0.08 0.04 0.16 -0.04 2.03 2.27 3huzE1 PRO 126 HD2 0.10 0.11 0.18 -0.04 3.68 4.02 3huzE1 PRO 126 HD3 0.08 0.19 0.28 -0.04 3.65 4.15 3huzE1 ASP 127 H 0.01 0.14 0.25 -0.55 8.40 8.25 3huzE1 ASP 127 HA -0.28 0.05 0.38 -0.75 4.63 4.03 3huzE1 ASP 127 HB2 -0.05 -0.05 0.15 -0.04 2.71 2.72 3huzE1 ASP 127 HB3 -0.11 -0.03 0.05 -0.04 2.70 2.58 3huzE1 SER 128 H 0.01 -0.05 -0.82 -0.55 8.46 7.05 3huzE1 SER 128 HA -0.03 0.20 0.56 -0.75 4.49 4.46 3huzE1 SER 128 HB2 -0.14 -0.01 0.08 -0.04 3.95 3.84 3huzE1 SER 128 HB3 -0.12 0.00 -0.23 -0.04 3.93 3.54 3huzE1 HIS 129 H -0.07 0.15 0.01 -0.55 8.41 7.96 3huzE1 HIS 129 HA 0.02 0.01 0.37 -0.75 4.63 4.27 3huzE1 HIS 129 HB2 0.03 0.21 0.24 -0.04 3.26 3.71 3huzE1 HIS 129 HB3 0.02 -0.00 0.08 -0.04 3.20 3.26 3huzE1 HIS 129 HD2 0.01 -0.00 0.03 -0.04 6.97 6.97 3huzE1 HIS 129 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 3huzE1 GLY 130 H 0.19 0.80 0.40 -0.55 8.43 9.27 3huzE1 GLY 130 HA2 0.09 -0.10 0.39 -0.51 4.01 3.88 3huzE1 GLY 130 HA3 0.12 0.06 0.35 -0.51 4.01 4.03 3huzE1 ALA 131 H 0.07 0.07 0.19 -0.55 8.40 8.19 3huzE1 ALA 131 HA 0.11 0.18 0.32 -0.75 4.34 4.19 3huzE1 ALA 131 HB3 0.07 -0.04 0.16 -0.04 1.41 1.56 3huzE1 HIS 132 H 0.14 0.11 0.09 -0.55 8.41 8.20 3huzE1 HIS 132 HA -0.01 0.02 0.39 -0.75 4.63 4.28 3huzE1 HIS 132 HB2 -0.02 -0.05 0.00 -0.04 3.26 3.15 3huzE1 HIS 132 HB3 -0.05 0.05 -0.02 -0.04 3.20 3.13 3huzE1 HIS 132 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.85 3huzE1 HIS 132 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.72 3huzE1 LYS 133 H -0.08 0.39 0.36 -0.55 8.42 8.54 3huzE1 LYS 133 HA -0.25 0.00 0.25 -0.75 4.32 3.57 3huzE1 LYS 133 HB2 -0.26 -0.07 -0.32 -0.04 1.87 1.18 3huzE1 LYS 133 HB3 -0.13 -0.07 0.26 -0.04 1.79 1.81 3huzE1 LYS 133 HG2 -0.10 -0.10 0.12 -0.04 1.46 1.34 3huzE1 LYS 133 HG3 -0.17 0.38 0.37 -0.04 1.46 2.00 3huzE1 LYS 133 HD2 -0.11 -0.06 0.05 -0.04 1.69 1.53 3huzE1 LYS 133 HD3 -0.11 -0.04 0.05 -0.04 1.68 1.55 3huzE1 LYS 133 HE2 -0.41 0.05 0.07 -0.04 2.99 2.66 3huzE1 LYS 133 HE3 -0.42 -0.05 -0.03 -0.04 2.99 2.45 3huzE1 ILE 134 H -0.40 0.30 0.02 -0.55 8.25 7.62 3huzE1 ILE 134 HA 0.19 0.16 0.79 -0.75 4.18 4.56 3huzE1 ILE 134 HB 0.04 -0.07 0.11 -0.04 1.89 1.93 3huzE1 ILE 134 HG12 0.02 0.05 -0.01 -0.04 1.49 1.51 3huzE1 ILE 134 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.09 3huzE1 ILE 134 HG23 -0.29 -0.01 -0.25 -0.04 0.93 0.34 3huzE1 ILE 134 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 3huzE1 HIS 135 H -0.17 0.15 0.02 -0.55 8.41 7.86 3huzE1 HIS 135 HA 0.06 0.21 0.42 -0.75 4.63 4.58 3huzE1 HIS 135 HB2 0.03 -0.04 0.06 -0.04 3.26 3.28 3huzE1 HIS 135 HB3 0.03 0.09 0.03 -0.04 3.20 3.31 3huzE1 HIS 135 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 3huzE1 HIS 135 HE1 0.03 0.24 -0.08 -0.04 7.75 7.90 3huzE1 ARG 136 H 0.09 0.04 -0.11 -0.55 8.46 7.93 3huzE1 ARG 136 HA 0.07 0.27 0.91 -0.75 4.34 4.84 3huzE1 ARG 136 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.80 3huzE1 ARG 136 HB3 -0.01 0.11 0.17 -0.04 1.80 2.03 3huzE1 ARG 136 HG2 0.04 0.11 -0.08 -0.04 1.67 1.71 3huzE1 ARG 136 HG3 0.08 -0.14 -0.25 -0.04 1.67 1.32 3huzE1 ARG 136 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 3huzE1 ARG 136 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3huzE1 HIS 137 H 0.17 0.09 -0.55 -0.55 8.41 7.58 3huzE1 HIS 137 HA 0.04 0.16 0.57 -0.75 4.63 4.66 3huzE1 HIS 137 HB2 0.01 0.02 0.02 -0.04 3.26 3.28 3huzE1 HIS 137 HB3 0.04 -0.10 0.03 -0.04 3.20 3.13 3huzE1 HIS 137 HD2 -0.04 -0.14 0.07 -0.04 6.97 6.81 3huzE1 HIS 137 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 3huzE1 PRO 138 HA 0.37 0.11 0.59 -0.51 4.44 5.00 3huzE1 PRO 138 HB2 0.26 0.10 -0.06 -0.04 2.28 2.54 3huzE1 PRO 138 HB3 0.22 -0.04 0.05 -0.04 2.02 2.20 3huzE1 PRO 138 HG2 0.18 0.17 0.01 -0.04 2.03 2.36 3huzE1 PRO 138 HG3 0.18 0.00 0.05 -0.04 2.03 2.22 3huzE1 PRO 138 HD2 0.58 0.06 0.21 -0.04 3.68 4.50 3huzE1 PRO 138 HD3 0.14 0.13 0.19 -0.04 3.65 4.07 3huzE1 GLY 139 H 0.15 0.04 -0.07 -0.55 8.43 8.01 3huzE1 GLY 139 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 3huzE1 GLY 139 HA3 0.05 0.11 0.54 -0.51 4.01 4.21 3huzE1 SER 140 H 0.01 0.14 0.17 -0.55 8.46 8.24 3huzE1 SER 140 HA 0.01 0.08 0.68 -0.75 4.49 4.50 3huzE1 SER 140 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 3huzE1 SER 140 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 3huzE1 ILE 141 H -0.01 -0.02 0.17 -0.55 8.25 7.85 3huzE1 ILE 141 HA 0.01 0.29 1.05 -0.75 4.18 4.78 3huzE1 ILE 141 HB 0.00 0.00 0.03 -0.04 1.89 1.88 3huzE1 ILE 141 HG12 -0.01 -0.06 0.08 -0.04 1.49 1.45 3huzE1 ILE 141 HG13 -0.05 0.01 -0.23 -0.04 1.21 0.91 3huzE1 ILE 141 HG23 0.05 0.03 -0.17 -0.04 0.93 0.79 3huzE1 ILE 141 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3huzE1 GLY 142 H -0.04 -0.04 0.06 -0.55 8.43 7.87 3huzE1 GLY 142 HA2 -0.16 0.26 1.01 -0.51 4.01 4.61 3huzE1 GLY 142 HA3 -0.12 -0.02 0.32 -0.51 4.01 3.68 3huzE1 ASN 143 H -0.08 0.12 -0.01 -0.55 8.53 8.00 3huzE1 ASN 143 HA -0.02 0.17 0.72 -0.75 4.76 4.88 3huzE1 ASN 143 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 3huzE1 ASN 143 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.90 3huzE1 ASN 143 HD21 0.09 0.01 -0.03 -0.04 7.03 7.06 3huzE1 ASN 143 HD22 0.04 0.04 0.07 -0.04 7.74 7.85 3huzE1 ARG 144 H -0.02 0.21 0.01 -0.55 8.46 8.11 3huzE1 ARG 144 HA -0.02 0.29 0.92 -0.75 4.34 4.77 3huzE1 ARG 144 HB2 -0.01 0.03 0.10 -0.04 1.90 1.97 3huzE1 ARG 144 HB3 -0.01 -0.41 0.28 -0.04 1.80 1.61 3huzE1 ARG 144 HG2 -0.01 0.06 -0.21 -0.04 1.67 1.47 3huzE1 ARG 144 HG3 -0.01 0.00 0.00 -0.04 1.67 1.62 3huzE1 ARG 144 HD2 -0.02 0.02 0.09 -0.04 3.22 3.28 3huzE1 ARG 144 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 3huzE1 LYS 145 H -0.01 0.14 0.13 -0.55 8.42 8.11 3huzE1 LYS 145 HA -0.02 0.10 0.36 -0.75 4.32 4.01 3huzE1 LYS 145 HB2 -0.01 -0.05 0.17 -0.04 1.87 1.95 3huzE1 LYS 145 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 3huzE1 LYS 145 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 3huzE1 LYS 145 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 3huzE1 LYS 145 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 3huzE1 LYS 145 HD3 -0.01 0.05 0.08 -0.04 1.68 1.75 3huzE1 LYS 145 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 3huzE1 LYS 145 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 3huzE1 THR 146 H -0.01 0.07 -0.16 -0.55 8.28 7.63 3huzE1 THR 146 HA -0.01 0.28 0.78 -0.75 4.39 4.69 3huzE1 THR 146 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 3huzE1 THR 146 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 3huzE1 PRO 147 HA -0.00 0.07 0.36 -0.51 4.44 4.35 3huzE1 PRO 147 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 3huzE1 PRO 147 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 3huzE1 PRO 147 HG2 -0.13 -0.05 0.06 -0.04 2.03 1.88 3huzE1 PRO 147 HG3 -0.09 0.05 0.05 -0.04 2.03 1.99 3huzE1 PRO 147 HD2 -0.03 0.06 0.39 -0.04 3.68 4.06 3huzE1 PRO 147 HD3 0.04 0.09 0.20 -0.04 3.65 3.95 3huzE1 GLY 148 H -0.05 0.07 -0.35 -0.55 8.43 7.55 3huzE1 GLY 148 HA2 -0.04 0.11 0.24 -0.51 4.01 3.81 3huzE1 GLY 148 HA3 -0.03 0.22 0.49 -0.51 4.01 4.18 3huzE1 ARG 149 H -0.11 0.19 -0.09 -0.55 8.46 7.90 3huzE1 ARG 149 HA -0.06 0.12 0.56 -0.75 4.34 4.20 3huzE1 ARG 149 HB2 -0.05 0.00 0.03 -0.04 1.90 1.85 3huzE1 ARG 149 HB3 -0.04 0.17 -0.30 -0.04 1.80 1.58 3huzE1 ARG 149 HG2 -0.08 -0.18 -0.30 -0.04 1.67 1.07 3huzE1 ARG 149 HG3 -0.09 0.01 -0.54 -0.04 1.67 1.01 3huzE1 ARG 149 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.09 3huzE1 ARG 149 HD3 -0.01 0.09 -0.11 -0.04 3.22 3.15 3huzE1 VAL 150 H -0.09 0.21 0.12 -0.55 8.24 7.93 3huzE1 VAL 150 HA -0.33 0.14 0.94 -0.75 4.13 4.12 3huzE1 VAL 150 HB -0.05 0.08 0.05 -0.04 2.12 2.16 3huzE1 VAL 150 HG13 -0.07 0.04 -0.05 -0.04 0.97 0.84 3huzE1 VAL 150 HG23 -0.07 -0.02 -0.12 -0.04 0.95 0.71 3huzE1 TYR 151 H -0.53 0.13 0.14 -0.55 8.29 7.48 3huzE1 TYR 151 HA -0.02 0.07 0.32 -0.75 4.56 4.17 3huzE1 TYR 151 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 3huzE1 TYR 151 HB3 -0.03 -0.13 0.18 -0.04 2.98 2.95 3huzE1 TYR 151 HD2 -0.03 0.02 0.04 -0.04 7.15 7.14 3huzE1 TYR 151 HE2 -0.02 0.03 0.02 -0.04 6.85 6.83 3huzE1 LYS 152 H 0.12 0.04 0.18 -0.55 8.42 8.21 3huzE1 LYS 152 HA 0.03 0.30 0.81 -0.75 4.32 4.71 3huzE1 LYS 152 HB2 0.04 -0.02 0.11 -0.04 1.87 1.95 3huzE1 LYS 152 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 3huzE1 LYS 152 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3huzE1 LYS 152 HG3 0.01 0.05 -0.01 -0.04 1.46 1.48 3huzE1 LYS 152 HD2 0.02 0.07 0.02 -0.04 1.69 1.75 3huzE1 LYS 152 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3huzE1 LYS 152 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3huzE1 LYS 152 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3huzE1 GLY 153 H 0.00 0.01 0.12 -0.55 8.43 8.02 3huzE1 GLY 153 HA2 -0.04 0.14 0.40 -0.51 4.01 4.00 3huzE1 GLY 153 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.73 3huzE1 LYS 154 H 0.02 -0.15 -0.91 -0.55 8.42 6.83 3huzE1 LYS 154 HA -0.04 -0.09 0.21 -0.75 4.32 3.65 3huzE1 LYS 154 HB2 0.04 -0.05 -0.21 -0.04 1.87 1.61 3huzE1 LYS 154 HB3 -0.00 0.09 -0.18 -0.04 1.79 1.66 3huzE1 LYS 154 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.24 3huzE1 LYS 154 HG3 0.00 0.11 -0.34 -0.04 1.46 1.19 3huzE1 LYS 154 HD2 0.03 -0.10 0.03 -0.04 1.69 1.61 3huzE1 LYS 154 HD3 0.03 0.03 0.04 -0.04 1.68 1.74 3huzE1 LYS 154 HE2 0.03 0.01 0.11 -0.04 2.99 3.10 3huzE1 LYS 154 HE3 0.04 -0.09 0.06 -0.04 2.99 2.96 3huzE1 LYS 155 H -0.13 0.05 0.12 -0.55 8.42 7.91 3huzE1 LYS 155 HA -0.70 0.24 0.90 -0.75 4.32 4.01 3huzE1 LYS 155 HB2 -0.11 -0.06 0.19 -0.04 1.87 1.86 3huzE1 LYS 155 HB3 -1.31 -0.05 0.05 -0.04 1.79 0.43 3huzE1 LYS 155 HG2 -2.48 0.08 0.03 -0.04 1.46 -0.95 3huzE1 LYS 155 HG3 -0.68 0.01 -0.06 -0.04 1.46 0.68 3huzE1 LYS 155 HD2 -0.16 -0.04 0.02 -0.04 1.69 1.48 3huzE1 LYS 155 HD3 -0.17 -0.05 0.04 -0.04 1.68 1.46 3huzE1 LYS 155 HE2 0.12 0.01 0.02 -0.04 2.99 3.09 3huzE1 LYS 155 HE3 -0.33 0.03 0.01 -0.04 2.99 2.66 3huzE1 MET 156 H 0.08 0.38 0.23 -0.55 8.47 8.61 3huzE1 MET 156 HA 0.07 0.05 0.63 -0.75 4.52 4.51 3huzE1 MET 156 HB2 0.10 0.11 -0.06 -0.04 2.15 2.26 3huzE1 MET 156 HB3 0.10 -0.17 0.13 -0.04 2.03 2.05 3huzE1 MET 156 HG2 0.07 0.05 -0.17 -0.04 2.63 2.55 3huzE1 MET 156 HG3 0.02 -0.03 -0.82 -0.04 2.56 1.69 3huzE1 MET 156 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.05 3huzE1 ALA 157 H 0.14 0.03 0.11 -0.55 8.40 8.13 3huzE1 ALA 157 HA 0.14 0.06 0.26 -0.75 4.34 4.05 3huzE1 ALA 157 HB3 0.32 -0.04 0.11 -0.04 1.41 1.76 3huzE1 GLY 158 H 0.65 0.08 -0.08 -0.55 8.43 8.53 3huzE1 GLY 158 HA2 -0.31 -0.15 0.28 -0.51 4.01 3.33 3huzE1 GLY 158 HA3 0.05 0.31 0.85 -0.51 4.01 4.71 3huzE1 HIS 159 H -0.14 0.04 0.07 -0.55 8.41 7.84 3huzE1 HIS 159 HA 0.00 -0.03 0.20 -0.75 4.63 4.05 3huzE1 HIS 159 HB2 -0.12 -0.05 0.09 -0.04 3.26 3.13 3huzE1 HIS 159 HB3 -0.06 0.03 0.08 -0.04 3.20 3.21 3huzE1 HIS 159 HD2 -0.00 0.04 -0.34 -0.04 6.97 6.62 3huzE1 HIS 159 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 3huzE1 TYR 160 H -0.03 0.38 0.28 -0.55 8.29 8.36 3huzE1 TYR 160 HA -0.09 0.13 0.85 -0.75 4.56 4.70 3huzE1 TYR 160 HB2 -0.15 0.23 0.05 -0.04 3.06 3.15 3huzE1 TYR 160 HB3 -0.12 -0.07 0.17 -0.04 2.98 2.92 3huzE1 TYR 160 HD2 -0.17 -0.06 -0.02 -0.04 7.15 6.86 3huzE1 TYR 160 HE2 -0.17 -0.01 -0.08 -0.04 6.85 6.55 3huzE1 GLY 161 H 0.13 0.22 0.10 -0.55 8.43 8.34 3huzE1 GLY 161 HA2 -0.15 0.02 0.26 -0.51 4.01 3.63 3huzE1 GLY 161 HA3 -0.30 0.16 0.87 -0.51 4.01 4.23 3huzE1 ALA 162 H -0.13 0.30 -0.34 -0.55 8.40 7.69 3huzE1 ALA 162 HA -0.03 0.17 0.26 -0.75 4.34 3.98 3huzE1 ALA 162 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 3huzE1 GLU 163 H -0.02 -0.00 -0.59 -0.55 8.60 7.44 3huzE1 GLU 163 HA 0.04 0.19 0.97 -0.75 4.29 4.72 3huzE1 GLU 163 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 3huzE1 GLU 163 HB3 0.07 0.22 -0.12 -0.04 1.99 2.12 3huzE1 GLU 163 HG2 -0.00 -0.23 -0.18 -0.04 2.34 1.89 3huzE1 GLU 163 HG3 0.02 0.22 -0.39 -0.04 2.34 2.15 3huzE1 ARG 164 H 0.02 0.11 0.15 -0.55 8.46 8.19 3huzE1 ARG 164 HA -0.00 0.27 0.53 -0.75 4.34 4.39 3huzE1 ARG 164 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 3huzE1 ARG 164 HB3 0.01 -0.05 0.11 -0.04 1.80 1.83 3huzE1 ARG 164 HG2 0.00 -0.04 -0.21 -0.04 1.67 1.39 3huzE1 ARG 164 HG3 -0.00 0.08 0.03 -0.04 1.67 1.74 3huzE1 ARG 164 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3huzE1 ARG 164 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 3huzE1 VAL 165 H -0.01 0.40 0.21 -0.55 8.24 8.29 3huzE1 VAL 165 HA 0.00 0.18 0.74 -0.75 4.13 4.29 3huzE1 VAL 165 HB -0.02 -0.16 -0.02 -0.04 2.12 1.88 3huzE1 VAL 165 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 3huzE1 VAL 165 HG23 -0.01 0.14 -0.29 -0.04 0.95 0.75 3huzE1 THR 166 H -0.00 0.22 0.07 -0.55 8.28 8.02 3huzE1 THR 166 HA -0.02 0.29 1.23 -0.75 4.39 5.15 3huzE1 THR 166 HB -0.01 -0.03 0.06 -0.04 4.32 4.31 3huzE1 THR 166 HG23 -0.02 0.03 -0.27 -0.04 1.22 0.92 3huzE1 VAL 167 H -0.02 0.41 0.23 -0.55 8.24 8.31 3huzE1 VAL 167 HA -0.02 0.08 0.68 -0.75 4.13 4.11 3huzE1 VAL 167 HB -0.02 0.05 0.07 -0.04 2.12 2.17 3huzE1 VAL 167 HG13 -0.04 -0.04 0.05 -0.04 0.97 0.91 3huzE1 VAL 167 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 3huzE1 MET 168 H -0.02 0.15 0.15 -0.55 8.47 8.21 3huzE1 MET 168 HA -0.03 0.19 1.17 -0.75 4.52 5.10 3huzE1 MET 168 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 3huzE1 MET 168 HB3 -0.02 -0.01 0.03 -0.04 2.03 1.99 3huzE1 MET 168 HG2 -0.02 0.03 -0.18 -0.04 2.63 2.41 3huzE1 MET 168 HG3 -0.01 0.08 -0.30 -0.04 2.56 2.28 3huzE1 MET 168 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.06 3huzE1 ASN 169 H -0.04 0.08 0.04 -0.55 8.53 8.07 3huzE1 ASN 169 HA -0.04 -0.03 0.26 -0.75 4.76 4.20 3huzE1 ASN 169 HB2 -0.02 -0.01 -0.03 -0.04 2.88 2.77 3huzE1 ASN 169 HB3 -0.02 0.08 0.01 -0.04 2.79 2.82 3huzE1 ASN 169 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 3huzE1 ASN 169 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 3huzE1 LEU 170 H -0.07 0.67 0.11 -0.55 8.37 8.53 3huzE1 LEU 170 HA -0.05 0.17 0.79 -0.75 4.35 4.51 3huzE1 LEU 170 HB2 -0.08 0.07 -0.03 -0.04 1.64 1.56 3huzE1 LEU 170 HB3 -0.08 -0.04 -0.08 -0.04 1.64 1.40 3huzE1 LEU 170 HG -0.05 -0.04 0.05 -0.04 1.64 1.57 3huzE1 LEU 170 HD13 -0.04 0.04 -0.27 -0.04 0.93 0.62 3huzE1 LEU 170 HD23 -0.05 -0.04 -0.23 -0.04 0.89 0.52 3huzE1 GLU 171 H -0.05 0.08 0.23 -0.55 8.60 8.32 3huzE1 GLU 171 HA -0.05 0.35 0.69 -0.75 4.29 4.53 3huzE1 GLU 171 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 3huzE1 GLU 171 HB3 -0.04 -0.09 0.06 -0.04 1.99 1.89 3huzE1 GLU 171 HG2 -0.03 -0.04 -0.11 -0.04 2.34 2.11 3huzE1 GLU 171 HG3 -0.02 0.12 0.01 -0.04 2.34 2.40 3huzE1 VAL 172 H -0.05 0.38 0.07 -0.55 8.24 8.09 3huzE1 VAL 172 HA -0.07 0.34 1.12 -0.75 4.13 4.77 3huzE1 VAL 172 HB -0.04 -0.21 0.05 -0.04 2.12 1.88 3huzE1 VAL 172 HG13 -0.09 0.05 -0.20 -0.04 0.97 0.70 3huzE1 VAL 172 HG23 -0.15 0.08 -0.35 -0.04 0.95 0.49 3huzE1 VAL 173 H -0.03 0.47 0.21 -0.55 8.24 8.34 3huzE1 VAL 173 HA -0.01 0.06 0.66 -0.75 4.13 4.08 3huzE1 VAL 173 HB -0.01 -0.06 0.01 -0.04 2.12 2.01 3huzE1 VAL 173 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 3huzE1 VAL 173 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3huzE1 ASP 174 H 0.00 0.05 0.09 -0.55 8.40 8.00 3huzE1 ASP 174 HA 0.01 0.01 0.34 -0.75 4.63 4.24 3huzE1 ASP 174 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 3huzE1 ASP 174 HB3 0.01 -0.01 -0.10 -0.04 2.70 2.55 3huzE1 VAL 175 H 0.02 0.21 0.15 -0.55 8.24 8.08 3huzE1 VAL 175 HA 0.03 0.17 0.85 -0.75 4.13 4.43 3huzE1 VAL 175 HB 0.06 0.06 -0.03 -0.04 2.12 2.17 3huzE1 VAL 175 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 3huzE1 VAL 175 HG23 0.04 0.00 0.03 -0.04 0.95 0.99 3huzE1 ILE 176 H 0.03 0.38 -0.01 -0.55 8.25 8.09 3huzE1 ILE 176 HA 0.02 0.20 0.75 -0.75 4.18 4.40 3huzE1 ILE 176 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 3huzE1 ILE 176 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 3huzE1 ILE 176 HG13 0.02 0.05 -0.08 -0.04 1.21 1.15 3huzE1 ILE 176 HG23 0.02 -0.07 0.03 -0.04 0.93 0.86 3huzE1 ILE 176 HD13 0.02 -0.03 -0.33 -0.04 0.88 0.50 3huzE1 PRO 177 HA 0.03 0.05 0.25 -0.51 4.44 4.26 3huzE1 PRO 177 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 3huzE1 PRO 177 HB3 0.02 0.08 0.03 -0.04 2.02 2.11 3huzE1 PRO 177 HG2 0.02 -0.01 -0.03 -0.04 2.03 1.97 3huzE1 PRO 177 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 3huzE1 PRO 177 HD2 0.02 0.01 0.26 -0.04 3.68 3.93 3huzE1 PRO 177 HD3 0.02 0.40 0.14 -0.04 3.65 4.17 3huzE1 GLU 178 H 0.02 -0.04 -0.79 -0.55 8.60 7.24 3huzE1 GLU 178 HA 0.02 0.15 0.53 -0.75 4.29 4.23 3huzE1 GLU 178 HB2 0.01 0.00 0.03 -0.04 2.09 2.10 3huzE1 GLU 178 HB3 0.02 -0.08 0.08 -0.04 1.99 1.96 3huzE1 GLU 178 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3huzE1 GLU 178 HG3 0.01 0.03 -0.18 -0.04 2.34 2.17 3huzE1 GLU 179 H 0.02 0.07 -0.01 -0.55 8.60 8.14 3huzE1 GLU 179 HA 0.02 0.23 0.75 -0.75 4.29 4.54 3huzE1 GLU 179 HB2 0.02 -0.06 0.11 -0.04 2.09 2.13 3huzE1 GLU 179 HB3 0.02 0.04 0.18 -0.04 1.99 2.19 3huzE1 GLU 179 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 3huzE1 GLU 179 HG3 0.02 0.06 -0.02 -0.04 2.34 2.36 3huzE1 ASN 180 H 0.04 0.24 -0.73 -0.55 8.53 7.52 3huzE1 ASN 180 HA 0.05 0.01 0.14 -0.75 4.76 4.20 3huzE1 ASN 180 HB2 0.09 0.01 -0.13 -0.04 2.88 2.81 3huzE1 ASN 180 HB3 0.09 0.15 -0.08 -0.04 2.79 2.91 3huzE1 ASN 180 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 3huzE1 ASN 180 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 3huzE1 LEU 181 H 0.04 0.13 -0.38 -0.55 8.37 7.61 3huzE1 LEU 181 HA 0.04 0.29 0.93 -0.75 4.35 4.85 3huzE1 LEU 181 HB2 0.03 -0.12 0.04 -0.04 1.64 1.54 3huzE1 LEU 181 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.48 3huzE1 LEU 181 HG 0.02 0.03 0.04 -0.04 1.64 1.69 3huzE1 LEU 181 HD13 0.03 0.06 -0.01 -0.04 0.93 0.96 3huzE1 LEU 181 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.80 3huzE1 LEU 182 H 0.02 0.60 0.40 -0.55 8.37 8.85 3huzE1 LEU 182 HA 0.03 0.16 0.93 -0.75 4.35 4.72 3huzE1 LEU 182 HB2 0.05 -0.01 -0.24 -0.04 1.64 1.40 3huzE1 LEU 182 HB3 0.00 -0.12 0.02 -0.04 1.64 1.51 3huzE1 LEU 182 HG -0.06 -0.04 -0.21 -0.04 1.64 1.29 3huzE1 LEU 182 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3huzE1 LEU 182 HD23 0.14 -0.00 -0.15 -0.04 0.89 0.83 3huzE1 LEU 183 H -0.01 0.42 0.21 -0.55 8.37 8.44 3huzE1 LEU 183 HA -0.03 0.23 1.19 -0.75 4.35 4.99 3huzE1 LEU 183 HB2 -0.01 0.65 0.09 -0.04 1.64 2.33 3huzE1 LEU 183 HB3 -0.02 -0.15 -0.09 -0.04 1.64 1.33 3huzE1 LEU 183 HG -0.02 -0.03 -0.13 -0.04 1.64 1.42 3huzE1 LEU 183 HD13 -0.00 0.03 -0.32 -0.04 0.93 0.60 3huzE1 LEU 183 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 3huzE1 VAL 184 H -0.04 0.47 0.32 -0.55 8.24 8.44 3huzE1 VAL 184 HA -0.06 0.44 1.10 -0.75 4.13 4.85 3huzE1 VAL 184 HB -0.07 -0.10 -0.03 -0.04 2.12 1.89 3huzE1 VAL 184 HG13 -0.12 0.07 -0.29 -0.04 0.97 0.59 3huzE1 VAL 184 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.69 3huzE1 LYS 185 H -0.05 0.22 0.19 -0.55 8.42 8.23 3huzE1 LYS 185 HA -0.04 0.34 0.58 -0.75 4.32 4.44 3huzE1 LYS 185 HB2 -0.04 -0.09 0.28 -0.04 1.87 1.98 3huzE1 LYS 185 HB3 -0.04 0.04 0.33 -0.04 1.79 2.08 3huzE1 LYS 185 HG2 -0.04 -0.00 0.11 -0.04 1.46 1.49 3huzE1 LYS 185 HG3 -0.03 0.01 0.13 -0.04 1.46 1.52 3huzE1 LYS 185 HD2 -0.04 0.07 0.07 -0.04 1.69 1.75 3huzE1 LYS 185 HD3 -0.04 0.06 -0.07 -0.04 1.68 1.58 3huzE1 LYS 185 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3huzE1 LYS 185 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3huzE1 GLY 186 H -0.04 0.24 0.27 -0.55 8.43 8.35 3huzE1 GLY 186 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.68 3huzE1 GLY 186 HA3 -0.04 0.09 0.06 -0.51 4.01 3.61 3huzE1 ALA 187 H -0.04 0.51 -0.32 -0.55 8.40 8.00 3huzE1 ALA 187 HA -0.03 0.13 0.41 -0.75 4.34 4.09 3huzE1 ALA 187 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 3huzE1 VAL 188 H -0.04 -0.06 -0.73 -0.55 8.24 6.87 3huzE1 VAL 188 HA -0.04 0.03 0.32 -0.75 4.13 3.69 3huzE1 VAL 188 HB -0.05 -0.13 -0.13 -0.04 2.12 1.77 3huzE1 VAL 188 HG13 -0.04 0.05 -0.17 -0.04 0.97 0.77 3huzE1 VAL 188 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 3huzE1 PRO 189 HA -0.04 0.12 0.30 -0.51 4.44 4.32 3huzE1 PRO 189 HB2 -0.03 -0.33 0.13 -0.04 2.28 2.01 3huzE1 PRO 189 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 3huzE1 PRO 189 HG2 -0.03 0.01 -0.16 -0.04 2.03 1.81 3huzE1 PRO 189 HG3 -0.03 0.07 -0.04 -0.04 2.03 1.99 3huzE1 PRO 189 HD2 -0.04 0.04 0.01 -0.04 3.68 3.65 3huzE1 PRO 189 HD3 -0.03 0.15 0.15 -0.04 3.65 3.87 3huzE1 GLY 190 H -0.04 -0.08 -0.09 -0.55 8.43 7.67 3huzE1 GLY 190 HA2 -0.04 0.13 0.11 -0.51 4.01 3.71 3huzE1 GLY 190 HA3 -0.03 0.05 0.15 -0.51 4.01 3.67 3huzE1 PRO 191 HA -0.03 0.07 0.43 -0.51 4.44 4.40 3huzE1 PRO 191 HB2 -0.02 0.11 -0.20 -0.04 2.28 2.13 3huzE1 PRO 191 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 3huzE1 PRO 191 HG2 -0.03 0.07 0.02 -0.04 2.03 2.05 3huzE1 PRO 191 HG3 -0.04 -0.04 0.03 -0.04 2.03 1.94 3huzE1 PRO 191 HD2 -0.02 0.08 0.08 -0.04 3.68 3.78 3huzE1 PRO 191 HD3 -0.03 0.19 0.13 -0.04 3.65 3.90 3huzE1 ASN 192 H -0.02 0.09 0.11 -0.55 8.53 8.16 3huzE1 ASN 192 HA -0.01 0.15 0.57 -0.75 4.76 4.71 3huzE1 ASN 192 HB2 -0.01 -0.09 0.19 -0.04 2.88 2.93 3huzE1 ASN 192 HB3 -0.01 0.08 0.01 -0.04 2.79 2.83 3huzE1 ASN 192 HD21 -0.01 -0.19 0.16 -0.04 7.03 6.94 3huzE1 ASN 192 HD22 -0.01 0.01 0.09 -0.04 7.74 7.79 3huzE1 GLY 193 H -0.00 0.48 0.35 -0.55 8.43 8.71 3huzE1 GLY 193 HA2 0.02 -0.06 0.18 -0.51 4.01 3.64 3huzE1 GLY 193 HA3 0.01 0.12 0.70 -0.51 4.01 4.32 3huzE1 GLY 194 H -0.00 0.10 0.13 -0.55 8.43 8.11 3huzE1 GLY 194 HA2 0.00 0.19 0.94 -0.51 4.01 4.63 3huzE1 GLY 194 HA3 -0.01 0.05 0.21 -0.51 4.01 3.75 3huzE1 LEU 195 H 0.01 0.12 0.12 -0.55 8.37 8.07 3huzE1 LEU 195 HA -0.01 0.10 0.48 -0.75 4.35 4.17 3huzE1 LEU 195 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 3huzE1 LEU 195 HB3 0.00 -0.08 0.16 -0.04 1.64 1.68 3huzE1 LEU 195 HG -0.02 0.04 -0.29 -0.04 1.64 1.33 3huzE1 LEU 195 HD13 -0.05 -0.00 0.08 -0.04 0.93 0.92 3huzE1 LEU 195 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3huzE1 VAL 196 H -0.06 0.75 0.42 -0.55 8.24 8.81 3huzE1 VAL 196 HA -0.04 0.23 0.83 -0.75 4.13 4.39 3huzE1 VAL 196 HB -0.05 -0.07 0.01 -0.04 2.12 1.97 3huzE1 VAL 196 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.78 3huzE1 VAL 196 HG23 -0.07 0.01 -0.33 -0.04 0.95 0.51 3huzE1 ILE 197 H -0.05 0.01 -0.01 -0.55 8.25 7.65 3huzE1 ILE 197 HA -0.07 0.01 0.45 -0.75 4.18 3.82 3huzE1 ILE 197 HB -0.04 0.24 0.19 -0.04 1.89 2.24 3huzE1 ILE 197 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.33 3huzE1 ILE 197 HG13 -0.03 0.29 0.11 -0.04 1.21 1.54 3huzE1 ILE 197 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 3huzE1 ILE 197 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 3huzE1 VAL 198 H -0.03 0.01 -0.10 -0.55 8.24 7.57 3huzE1 VAL 198 HA -0.08 0.04 0.36 -0.75 4.13 3.70 3huzE1 VAL 198 HB 0.09 0.01 -0.15 -0.04 2.12 2.03 3huzE1 VAL 198 HG13 -0.47 0.00 -0.33 -0.04 0.97 0.13 3huzE1 VAL 198 HG23 -0.08 -0.04 -0.16 -0.04 0.95 0.63 3huzE1 ARG 199 H -0.07 0.33 0.29 -0.55 8.46 8.46 3huzE1 ARG 199 HA 0.06 0.27 0.84 -0.75 4.34 4.75 3huzE1 ARG 199 HB2 -0.02 -0.04 0.12 -0.04 1.90 1.91 3huzE1 ARG 199 HB3 -0.02 0.12 0.17 -0.04 1.80 2.03 3huzE1 ARG 199 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 3huzE1 ARG 199 HG3 -0.02 0.18 -0.28 -0.04 1.67 1.51 3huzE1 ARG 199 HD2 -0.01 0.08 0.05 -0.04 3.22 3.31 3huzE1 ARG 199 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 3huzE1 GLU 200 H 0.02 0.55 0.14 -0.55 8.60 8.76 3huzE1 GLU 200 HA -0.01 0.03 0.64 -0.75 4.29 4.19 3huzE1 GLU 200 HB2 0.12 -0.07 0.10 -0.04 2.09 2.20 3huzE1 GLU 200 HB3 0.00 0.09 0.06 -0.04 1.99 2.10 3huzE1 GLU 200 HG2 0.01 -0.05 0.10 -0.04 2.34 2.35 3huzE1 GLU 200 HG3 0.03 -0.08 0.07 -0.04 2.34 2.33 3huzE1 THR 201 H -0.03 0.28 0.22 -0.55 8.28 8.21 3huzE1 THR 201 HA -0.02 0.25 0.70 -0.75 4.39 4.56 3huzE1 THR 201 HB -0.05 -0.10 -0.29 -0.04 4.32 3.85 3huzE1 THR 201 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 3huzE1 LYS 202 H -0.01 0.15 0.06 -0.55 8.42 8.06 3huzE1 LYS 202 HA -0.00 0.20 0.85 -0.75 4.32 4.61 3huzE1 LYS 202 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.93 3huzE1 LYS 202 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 3huzE1 LYS 202 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 3huzE1 LYS 202 HG3 0.00 0.11 -0.09 -0.04 1.46 1.44 3huzE1 LYS 202 HD2 -0.00 0.16 -0.19 -0.04 1.69 1.62 3huzE1 LYS 202 HD3 -0.01 -0.38 -0.39 -0.04 1.68 0.87 3huzE1 LYS 202 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.96 3huzE1 LYS 202 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 3huzE1 LYS 203 H -0.00 0.10 0.08 -0.55 8.42 8.04 3huzE1 LYS 203 HA -0.00 0.12 0.62 -0.75 4.32 4.30 3huzE1 LYS 203 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 3huzE1 LYS 203 HB3 -0.01 -0.05 -0.29 -0.04 1.79 1.40 3huzE1 LYS 203 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.28 3huzE1 LYS 203 HG3 -0.00 -0.06 -0.04 -0.04 1.46 1.31 3huzE1 LYS 203 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3huzE1 LYS 203 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 3huzE1 LYS 203 HE2 -0.00 0.06 -0.70 -0.04 2.99 2.30 3huzE1 LYS 203 HE3 -0.00 -0.00 -0.20 -0.04 2.99 2.74 3huzE1 ALA 204 H 0.00 0.00 0.06 -0.55 8.40 7.91 3huzE1 ALA 204 HA 0.00 0.12 0.72 -0.75 4.34 4.43 3huzE1 ALA 204 HB3 0.00 -0.03 0.02 -0.04 1.41 1.36