============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 6 1.000 -18.665 17.281 8.660 -99.200 -91.000 TYR 9 0.840 -17.888 11.413 -4.806 -99.200 -91.000 TYR 18 0.840 -21.850 9.915 7.784 -99.200 -91.000 TYR 43 0.840 -21.418 22.091 -2.720 -99.200 -91.000 TYR 53 0.840 -34.129 22.540 -0.481 -99.200 -91.000 TRP 67 1.040 -32.809 15.206 2.221 -99.200 -91.000 TRP6 67 1.020 -32.926 12.869 2.569 -99.200 -91.000 HIS 75 0.900 -38.941 14.050 9.952 -99.200 -91.000 TYR 89 0.840 -22.588 25.389 -5.871 -99.200 -91.000 TYR 100 0.840 -30.903 29.799 -8.418 -99.200 -91.000 TYR 104 0.840 -17.319 17.586 -14.476 -99.200 -91.000 HIS 105 0.900 -20.269 13.201 -14.900 -99.200 -91.000 HIS 127 0.900 -25.030 26.160 -19.637 -99.200 -91.000 HIS 130 0.900 -14.172 21.975 -28.151 -99.200 -91.000 HIS 140 0.900 -17.455 18.092 -18.537 -99.200 -91.000 HIS 142 0.900 -17.658 21.186 -10.090 -99.200 -91.000 TYR 143 0.840 -20.554 29.306 -7.861 -99.200 -91.000 TYR 163 0.840 -22.306 30.213 -20.434 -99.200 -91.000 TYR 165 0.840 -27.465 31.449 -17.942 -99.200 -91.000 PHE 184 1.000 -8.884 30.020 -14.308 -99.200 -91.000 HIS 188 0.900 -17.408 25.110 -6.490 -99.200 -91.000 PHE 191 1.000 -19.886 37.828 -7.586 -99.200 -91.000 TYR 197 0.840 -12.316 44.426 -6.610 -99.200 -91.000 PHE 199 1.000 -11.324 38.006 -4.782 -99.200 -91.000 TYR 213 0.840 -21.225 41.144 -11.258 -99.200 -91.000 PHE 220 1.000 -18.075 37.904 -13.189 -99.200 -91.000 TYR 233 0.840 2.960 19.217 -5.997 -99.200 -91.000 HIS 236 0.900 -4.452 15.597 -10.133 -99.200 -91.000 HIS 246 0.900 -19.628 39.443 6.764 -99.200 -91.000 HIS 249 0.900 -9.929 43.586 5.348 -99.200 -91.000 PHE 250 1.000 -6.525 38.340 6.088 -99.200 -91.000 TYR 252 0.840 -8.829 31.932 4.586 -99.200 -91.000 TYR 258 0.840 1.843 22.026 -2.200 -99.200 -91.000 PHE 264 1.000 -3.559 32.814 -2.833 -99.200 -91.000 HIS 271 0.900 -3.769 42.838 -9.237 -99.200 -91.000 PHE 284 1.000 -7.272 14.064 -4.860 -99.200 -91.000 PHE 288 1.000 -11.567 26.103 2.196 -99.200 -91.000 PHE 296 1.000 -12.895 27.974 16.540 -99.200 -91.000 TYR 310 0.840 -6.568 23.799 8.980 -99.200 -91.000 PHE 336 1.000 -18.764 25.426 9.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hfqB1 GLN 2 HA -0.02 -0.03 0.26 -0.75 4.36 3.82 3hfqB1 GLN 2 HB2 -0.01 0.01 0.06 -0.04 2.15 2.18 3hfqB1 GLN 2 HB3 -0.01 0.01 -0.14 -0.04 2.02 1.83 3hfqB1 GLN 2 HG2 -0.02 -0.06 -0.06 -0.04 2.40 2.22 3hfqB1 GLN 2 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 3hfqB1 GLN 2 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 3hfqB1 GLN 2 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.51 3hfqB1 GLU 3 H -0.01 0.59 0.28 -0.55 8.60 8.92 3hfqB1 GLU 3 HA 0.03 0.14 0.85 -0.75 4.29 4.55 3hfqB1 GLU 3 HB2 0.08 -0.07 0.23 -0.04 2.09 2.29 3hfqB1 GLU 3 HB3 0.11 0.07 0.10 -0.04 1.99 2.23 3hfqB1 GLU 3 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 3hfqB1 GLU 3 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 3hfqB1 ARG 4 H 0.02 0.16 0.20 -0.55 8.46 8.30 3hfqB1 ARG 4 HA -0.04 0.23 0.74 -0.75 4.34 4.52 3hfqB1 ARG 4 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.85 3hfqB1 ARG 4 HB3 -0.06 0.07 0.09 -0.04 1.80 1.86 3hfqB1 ARG 4 HG2 -0.01 0.01 0.09 -0.04 1.67 1.73 3hfqB1 ARG 4 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 3hfqB1 ARG 4 HD2 -0.03 0.04 -0.06 -0.04 3.22 3.13 3hfqB1 ARG 4 HD3 -0.02 -0.08 -0.28 -0.04 3.22 2.81 3hfqB1 ILE 5 H -0.16 0.67 0.35 -0.55 8.25 8.56 3hfqB1 ILE 5 HA -0.36 0.19 0.94 -0.75 4.18 4.20 3hfqB1 ILE 5 HB -0.65 -0.10 -0.21 -0.04 1.89 0.89 3hfqB1 ILE 5 HG12 -0.60 0.06 -0.38 -0.04 1.49 0.53 3hfqB1 ILE 5 HG13 -0.18 0.03 -0.42 -0.04 1.21 0.60 3hfqB1 ILE 5 HG23 -1.10 0.03 -0.28 -0.04 0.93 -0.46 3hfqB1 ILE 5 HD13 -0.24 -0.02 -0.26 -0.04 0.88 0.32 3hfqB1 LEU 6 H -0.46 0.73 0.26 -0.55 8.37 8.35 3hfqB1 LEU 6 HA -0.27 0.27 1.07 -0.75 4.35 4.66 3hfqB1 LEU 6 HB2 -0.23 -0.01 0.03 -0.04 1.64 1.39 3hfqB1 LEU 6 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.37 3hfqB1 LEU 6 HG -0.17 -0.03 -0.24 -0.04 1.64 1.15 3hfqB1 LEU 6 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.55 3hfqB1 LEU 6 HD23 -0.16 0.03 -0.12 -0.04 0.89 0.61 3hfqB1 PHE 7 H 0.02 0.77 0.26 -0.55 8.34 8.83 3hfqB1 PHE 7 HA -0.09 0.35 1.16 -0.75 4.62 5.28 3hfqB1 PHE 7 HB2 0.03 -0.12 0.04 -0.04 3.15 3.07 3hfqB1 PHE 7 HB3 -0.03 0.07 -0.05 -0.04 3.06 3.01 3hfqB1 PHE 7 HD2 -0.05 0.05 -0.27 -0.04 7.28 6.97 3hfqB1 PHE 7 HE2 -0.10 -0.02 -0.29 -0.04 7.38 6.94 3hfqB1 PHE 7 HZ -0.12 -0.03 -0.29 -0.04 7.32 6.84 3hfqB1 GLY 8 H 0.02 0.38 0.22 -0.55 8.43 8.50 3hfqB1 GLY 8 HA2 0.00 0.13 0.69 -0.51 4.01 4.32 3hfqB1 GLY 8 HA3 -0.03 0.05 0.19 -0.51 4.01 3.70 3hfqB1 THR 9 H 0.02 0.39 0.04 -0.55 8.28 8.18 3hfqB1 THR 9 HA 0.06 0.09 0.78 -0.75 4.39 4.56 3hfqB1 THR 9 HB 0.10 0.05 0.08 -0.04 4.32 4.52 3hfqB1 THR 9 HG23 0.13 -0.05 -0.41 -0.04 1.22 0.85 3hfqB1 TYR 10 H 0.19 0.41 0.28 -0.55 8.29 8.63 3hfqB1 TYR 10 HA 0.06 0.11 0.68 -0.75 4.56 4.66 3hfqB1 TYR 10 HB2 0.04 0.06 0.17 -0.04 3.06 3.30 3hfqB1 TYR 10 HB3 0.04 -0.14 0.06 -0.04 2.98 2.90 3hfqB1 TYR 10 HD2 0.06 -0.00 0.02 -0.04 7.15 7.18 3hfqB1 TYR 10 HE2 0.07 0.02 0.00 -0.04 6.85 6.90 3hfqB1 THR 11 H 0.19 0.18 0.04 -0.55 8.28 8.14 3hfqB1 THR 11 HA 0.11 0.15 0.86 -0.75 4.39 4.75 3hfqB1 THR 11 HB 0.07 0.21 0.10 -0.04 4.32 4.66 3hfqB1 THR 11 HG23 0.08 0.06 -0.37 -0.04 1.22 0.95 3hfqB1 LYS 12 H 0.10 0.07 -0.17 -0.55 8.42 7.87 3hfqB1 LYS 12 HA 0.04 0.25 0.78 -0.75 4.32 4.63 3hfqB1 LYS 12 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 3hfqB1 LYS 12 HB3 -0.01 0.05 0.06 -0.04 1.79 1.86 3hfqB1 LYS 12 HG2 0.02 0.07 -0.00 -0.04 1.46 1.51 3hfqB1 LYS 12 HG3 0.10 -0.15 -0.10 -0.04 1.46 1.26 3hfqB1 LYS 12 HD2 -0.22 -0.03 0.01 -0.04 1.69 1.41 3hfqB1 LYS 12 HD3 -0.12 0.02 0.00 -0.04 1.68 1.54 3hfqB1 LYS 12 HE2 -0.18 0.02 0.00 -0.04 2.99 2.79 3hfqB1 LYS 12 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 3hfqB1 LYS 13 H 0.04 -0.10 -0.08 -0.55 8.42 7.72 3hfqB1 LYS 13 HA 0.01 0.31 1.02 -0.75 4.32 4.90 3hfqB1 LYS 13 HB2 -0.00 -0.17 0.16 -0.04 1.87 1.82 3hfqB1 LYS 13 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 3hfqB1 LYS 13 HG2 -0.02 0.14 -0.12 -0.04 1.46 1.42 3hfqB1 LYS 13 HG3 -0.02 -0.11 -0.24 -0.04 1.46 1.05 3hfqB1 LYS 13 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.64 3hfqB1 LYS 13 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 3hfqB1 LYS 13 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 3hfqB1 LYS 13 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.89 3hfqB1 THR 14 H 0.01 -0.04 0.14 -0.55 8.28 7.85 3hfqB1 THR 14 HA 0.02 0.34 1.00 -0.75 4.39 5.00 3hfqB1 THR 14 HB -0.00 0.03 0.07 -0.04 4.32 4.38 3hfqB1 THR 14 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 3hfqB1 SER 15 H 0.05 -0.14 0.06 -0.55 8.46 7.89 3hfqB1 SER 15 HA 0.16 0.06 0.50 -0.75 4.49 4.45 3hfqB1 SER 15 HB2 0.07 0.06 -0.02 -0.04 3.95 4.01 3hfqB1 SER 15 HB3 0.11 0.08 0.25 -0.04 3.93 4.33 3hfqB1 GLN 16 H 0.30 0.09 0.14 -0.55 8.47 8.46 3hfqB1 GLN 16 HA 0.05 0.24 0.86 -0.75 4.36 4.76 3hfqB1 GLN 16 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 3hfqB1 GLN 16 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 3hfqB1 GLN 16 HG2 0.04 0.05 -0.10 -0.04 2.40 2.35 3hfqB1 GLN 16 HG3 0.09 0.11 -0.16 -0.04 2.39 2.38 3hfqB1 GLN 16 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3hfqB1 GLN 16 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 3hfqB1 GLY 17 H 0.11 0.08 -0.03 -0.55 8.43 8.04 3hfqB1 GLY 17 HA2 -0.01 0.19 0.27 -0.51 4.01 3.94 3hfqB1 GLY 17 HA3 -0.14 0.22 0.97 -0.51 4.01 4.55 3hfqB1 ILE 18 H -0.29 0.56 0.27 -0.55 8.25 8.24 3hfqB1 ILE 18 HA -0.05 0.34 0.90 -0.75 4.18 4.62 3hfqB1 ILE 18 HB -0.39 -0.12 0.10 -0.04 1.89 1.45 3hfqB1 ILE 18 HG12 -0.13 0.08 -0.08 -0.04 1.49 1.32 3hfqB1 ILE 18 HG13 -0.19 -0.06 -0.10 -0.04 1.21 0.82 3hfqB1 ILE 18 HG23 -0.19 0.03 -0.20 -0.04 0.93 0.53 3hfqB1 ILE 18 HD13 -0.44 -0.00 -0.15 -0.04 0.88 0.24 3hfqB1 TYR 19 H 0.22 0.52 0.30 -0.55 8.29 8.78 3hfqB1 TYR 19 HA -0.04 0.12 1.00 -0.75 4.56 4.89 3hfqB1 TYR 19 HB2 0.12 -0.01 0.02 -0.04 3.06 3.15 3hfqB1 TYR 19 HB3 0.06 0.02 -0.01 -0.04 2.98 3.01 3hfqB1 TYR 19 HD2 -0.01 0.07 -0.21 -0.04 7.15 6.95 3hfqB1 TYR 19 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.71 3hfqB1 GLN 20 H 0.11 0.66 0.31 -0.55 8.47 9.01 3hfqB1 GLN 20 HA -0.05 0.27 1.14 -0.75 4.36 4.97 3hfqB1 GLN 20 HB2 -0.06 0.04 0.06 -0.04 2.15 2.15 3hfqB1 GLN 20 HB3 -0.09 -0.02 -0.09 -0.04 2.02 1.78 3hfqB1 GLN 20 HG2 -0.02 0.22 -0.04 -0.04 2.40 2.52 3hfqB1 GLN 20 HG3 -0.01 -0.11 -0.16 -0.04 2.39 2.08 3hfqB1 GLN 20 HE21 -0.09 0.50 0.04 -0.04 6.97 7.39 3hfqB1 GLN 20 HE22 -0.07 0.02 -0.46 -0.04 7.69 7.14 3hfqB1 GLY 21 H -0.09 0.86 0.40 -0.55 8.43 9.06 3hfqB1 GLY 21 HA2 0.09 -0.06 1.02 -0.51 4.01 4.55 3hfqB1 GLY 21 HA3 0.25 0.04 0.37 -0.51 4.01 4.16 3hfqB1 THR 22 H 0.04 0.50 0.30 -0.55 8.28 8.57 3hfqB1 THR 22 HA -0.02 0.29 0.91 -0.75 4.39 4.82 3hfqB1 THR 22 HB -0.00 -0.06 -0.02 -0.04 4.32 4.19 3hfqB1 THR 22 HG23 -0.01 -0.01 -0.39 -0.04 1.22 0.76 3hfqB1 LEU 23 H 0.01 0.84 0.25 -0.55 8.37 8.93 3hfqB1 LEU 23 HA -0.05 0.25 0.91 -0.75 4.35 4.71 3hfqB1 LEU 23 HB2 0.09 0.00 -0.02 -0.04 1.64 1.66 3hfqB1 LEU 23 HB3 0.09 0.03 0.19 -0.04 1.64 1.92 3hfqB1 LEU 23 HG -0.29 -0.10 -0.21 -0.04 1.64 1.00 3hfqB1 LEU 23 HD13 -0.43 0.04 -0.21 -0.04 0.93 0.28 3hfqB1 LEU 23 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 3hfqB1 ASP 24 H -0.09 0.68 0.19 -0.55 8.40 8.63 3hfqB1 ASP 24 HA -0.06 0.16 0.77 -0.75 4.63 4.75 3hfqB1 ASP 24 HB2 -0.04 0.12 0.02 -0.04 2.71 2.77 3hfqB1 ASP 24 HB3 -0.05 -0.11 0.20 -0.04 2.70 2.70 3hfqB1 THR 25 H -0.09 0.32 0.15 -0.55 8.28 8.11 3hfqB1 THR 25 HA -0.37 0.11 0.36 -0.75 4.39 3.73 3hfqB1 THR 25 HB 0.22 0.03 0.08 -0.04 4.32 4.61 3hfqB1 THR 25 HG23 -0.09 0.02 0.01 -0.04 1.22 1.11 3hfqB1 THR 26 H -0.02 -0.02 -0.29 -0.55 8.28 7.42 3hfqB1 THR 26 HA 0.05 0.21 0.67 -0.75 4.39 4.57 3hfqB1 THR 26 HB 0.00 -0.07 0.07 -0.04 4.32 4.29 3hfqB1 THR 26 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 3hfqB1 ALA 27 H -0.01 -0.02 -0.05 -0.55 8.40 7.77 3hfqB1 ALA 27 HA 0.01 0.15 0.48 -0.75 4.34 4.23 3hfqB1 ALA 27 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 3hfqB1 LYS 28 H -0.03 0.10 -0.43 -0.55 8.42 7.51 3hfqB1 LYS 28 HA -0.09 0.02 0.23 -0.75 4.32 3.72 3hfqB1 LYS 28 HB2 0.06 0.20 -0.18 -0.04 1.87 1.90 3hfqB1 LYS 28 HB3 0.11 -0.06 0.12 -0.04 1.79 1.92 3hfqB1 LYS 28 HG2 0.34 -0.05 -0.06 -0.04 1.46 1.65 3hfqB1 LYS 28 HG3 0.12 0.10 -0.36 -0.04 1.46 1.28 3hfqB1 LYS 28 HD2 0.09 0.02 -0.09 -0.04 1.69 1.67 3hfqB1 LYS 28 HD3 0.14 -0.05 -0.03 -0.04 1.68 1.70 3hfqB1 LYS 28 HE2 0.08 -0.06 -0.01 -0.04 2.99 2.96 3hfqB1 LYS 28 HE3 0.18 -0.05 -0.00 -0.04 2.99 3.08 3hfqB1 THR 29 H -0.08 0.20 0.07 -0.55 8.28 7.92 3hfqB1 THR 29 HA -0.03 0.24 0.81 -0.75 4.39 4.65 3hfqB1 THR 29 HB -0.03 0.04 -0.04 -0.04 4.32 4.25 3hfqB1 THR 29 HG23 -0.01 0.04 -0.32 -0.04 1.22 0.88 3hfqB1 LEU 30 H -0.03 0.29 0.11 -0.55 8.37 8.19 3hfqB1 LEU 30 HA -0.01 0.23 0.92 -0.75 4.35 4.73 3hfqB1 LEU 30 HB2 -0.00 -0.01 -0.16 -0.04 1.64 1.43 3hfqB1 LEU 30 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3hfqB1 LEU 30 HG 0.01 0.01 -0.45 -0.04 1.64 1.17 3hfqB1 LEU 30 HD13 0.12 0.01 -0.20 -0.04 0.93 0.81 3hfqB1 LEU 30 HD23 0.02 0.00 -0.31 -0.04 0.89 0.56 3hfqB1 THR 31 H 0.01 0.49 0.23 -0.55 8.28 8.47 3hfqB1 THR 31 HA -0.02 0.21 0.95 -0.75 4.39 4.78 3hfqB1 THR 31 HB 0.00 -0.05 -0.00 -0.04 4.32 4.23 3hfqB1 THR 31 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.01 3hfqB1 ASN 32 H -0.03 0.24 0.10 -0.55 8.53 8.29 3hfqB1 ASN 32 HA 0.09 0.10 0.75 -0.75 4.76 4.95 3hfqB1 ASN 32 HB2 -0.16 0.05 -0.00 -0.04 2.88 2.73 3hfqB1 ASN 32 HB3 -0.07 0.00 0.23 -0.04 2.79 2.90 3hfqB1 ASN 32 HD21 -0.47 -0.11 -0.01 -0.04 7.03 6.40 3hfqB1 ASN 32 HD22 -0.31 0.57 0.25 -0.04 7.74 8.21 3hfqB1 ASP 33 H 0.07 0.47 0.37 -0.55 8.40 8.76 3hfqB1 ASP 33 HA 0.02 0.07 0.54 -0.75 4.63 4.50 3hfqB1 ASP 33 HB2 0.02 0.10 -0.08 -0.04 2.71 2.70 3hfqB1 ASP 33 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 3hfqB1 GLY 34 H 0.12 0.09 -0.13 -0.55 8.43 7.96 3hfqB1 GLY 34 HA2 0.14 -0.01 0.25 -0.51 4.01 3.89 3hfqB1 GLY 34 HA3 0.04 0.28 0.96 -0.51 4.01 4.78 3hfqB1 LEU 35 H -0.02 0.12 0.12 -0.55 8.37 8.04 3hfqB1 LEU 35 HA -0.60 0.04 0.46 -0.75 4.35 3.50 3hfqB1 LEU 35 HB2 -0.25 -0.04 0.04 -0.04 1.64 1.34 3hfqB1 LEU 35 HB3 -0.16 0.03 0.05 -0.04 1.64 1.52 3hfqB1 LEU 35 HG -0.29 -0.03 -0.47 -0.04 1.64 0.81 3hfqB1 LEU 35 HD13 -0.67 0.05 -0.35 -0.04 0.93 -0.08 3hfqB1 LEU 35 HD23 -0.13 0.01 -0.15 -0.04 0.89 0.58 3hfqB1 LEU 36 H -0.33 0.77 0.45 -0.55 8.37 8.71 3hfqB1 LEU 36 HA -0.18 0.28 0.67 -0.75 4.35 4.37 3hfqB1 LEU 36 HB2 -0.17 -0.03 -0.18 -0.04 1.64 1.21 3hfqB1 LEU 36 HB3 -0.28 0.02 -0.11 -0.04 1.64 1.22 3hfqB1 LEU 36 HG -0.31 -0.07 -0.40 -0.04 1.64 0.83 3hfqB1 LEU 36 HD13 -0.16 0.06 -0.40 -0.04 0.93 0.39 3hfqB1 LEU 36 HD23 -0.28 -0.01 -0.25 -0.04 0.89 0.31 3hfqB1 ALA 37 H -0.37 0.34 0.17 -0.55 8.40 7.99 3hfqB1 ALA 37 HA -0.26 0.13 0.64 -0.75 4.34 4.10 3hfqB1 ALA 37 HB3 -0.98 0.02 -0.14 -0.04 1.41 0.27 3hfqB1 ALA 38 H -0.07 0.17 0.10 -0.55 8.40 8.05 3hfqB1 ALA 38 HA -0.09 0.32 0.72 -0.75 4.34 4.54 3hfqB1 ALA 38 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 3hfqB1 THR 39 H -0.01 0.52 0.44 -0.55 8.28 8.69 3hfqB1 THR 39 HA 0.15 0.07 0.50 -0.75 4.39 4.35 3hfqB1 THR 39 HB 0.40 0.08 -0.28 -0.04 4.32 4.48 3hfqB1 THR 39 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 3hfqB1 GLN 40 H 0.11 0.15 0.12 -0.55 8.47 8.30 3hfqB1 GLN 40 HA 0.07 0.10 0.68 -0.75 4.36 4.45 3hfqB1 GLN 40 HB2 0.07 0.04 0.20 -0.04 2.15 2.42 3hfqB1 GLN 40 HB3 0.07 0.01 0.01 -0.04 2.02 2.06 3hfqB1 GLN 40 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 3hfqB1 GLN 40 HG3 0.06 0.02 -0.04 -0.04 2.39 2.38 3hfqB1 GLN 40 HE21 0.07 0.03 -0.03 -0.04 6.97 7.00 3hfqB1 GLN 40 HE22 0.05 0.03 -0.09 -0.04 7.69 7.65 3hfqB1 ASN 41 H 0.08 0.07 0.09 -0.55 8.53 8.22 3hfqB1 ASN 41 HA 0.05 0.01 0.30 -0.75 4.76 4.36 3hfqB1 ASN 41 HB2 0.08 0.08 -0.11 -0.04 2.88 2.89 3hfqB1 ASN 41 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 3hfqB1 ASN 41 HD21 0.11 0.04 -0.06 -0.04 7.03 7.09 3hfqB1 ASN 41 HD22 0.10 0.07 -0.10 -0.04 7.74 7.76 3hfqB1 PRO 42 HA 0.05 0.31 0.54 -0.51 4.44 4.83 3hfqB1 PRO 42 HB2 -0.00 -0.07 0.06 -0.04 2.28 2.23 3hfqB1 PRO 42 HB3 0.05 0.06 -0.08 -0.04 2.02 2.01 3hfqB1 PRO 42 HG2 0.01 -0.21 -0.01 -0.04 2.03 1.78 3hfqB1 PRO 42 HG3 -0.02 -0.09 -0.33 -0.04 2.03 1.55 3hfqB1 PRO 42 HD2 0.04 0.04 -0.23 -0.04 3.68 3.49 3hfqB1 PRO 42 HD3 0.05 0.09 -0.67 -0.04 3.65 3.08 3hfqB1 THR 43 H -0.05 0.47 0.07 -0.55 8.28 8.22 3hfqB1 THR 43 HA -0.11 0.03 0.18 -0.75 4.39 3.74 3hfqB1 THR 43 HB -0.14 -0.02 0.03 -0.04 4.32 4.15 3hfqB1 THR 43 HG23 -0.67 0.04 -0.09 -0.04 1.22 0.46 3hfqB1 TYR 44 H 0.10 0.11 -0.19 -0.55 8.29 7.77 3hfqB1 TYR 44 HA 0.02 0.13 0.60 -0.75 4.56 4.55 3hfqB1 TYR 44 HB2 0.06 0.12 -0.31 -0.04 3.06 2.89 3hfqB1 TYR 44 HB3 -0.02 -0.12 -0.17 -0.04 2.98 2.64 3hfqB1 TYR 44 HD2 -0.06 0.10 0.12 -0.04 7.15 7.26 3hfqB1 TYR 44 HE2 -0.03 0.03 0.18 -0.04 6.85 7.00 3hfqB1 LEU 45 H -0.52 0.22 0.15 -0.55 8.37 7.67 3hfqB1 LEU 45 HA 0.01 0.33 1.02 -0.75 4.35 4.95 3hfqB1 LEU 45 HB2 -0.18 -0.03 -0.13 -0.04 1.64 1.26 3hfqB1 LEU 45 HB3 -0.10 0.02 -0.08 -0.04 1.64 1.44 3hfqB1 LEU 45 HG -0.13 -0.09 -0.43 -0.04 1.64 0.94 3hfqB1 LEU 45 HD13 -0.14 0.02 -0.43 -0.04 0.93 0.34 3hfqB1 LEU 45 HD23 -0.07 0.06 -0.20 -0.04 0.89 0.64 3hfqB1 ALA 46 H 0.05 0.49 0.31 -0.55 8.40 8.70 3hfqB1 ALA 46 HA 0.01 0.12 0.78 -0.75 4.34 4.49 3hfqB1 ALA 46 HB3 0.08 0.05 -0.19 -0.04 1.41 1.31 3hfqB1 LEU 47 H 0.05 0.19 0.20 -0.55 8.37 8.26 3hfqB1 LEU 47 HA 0.03 0.37 1.12 -0.75 4.35 5.11 3hfqB1 LEU 47 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 3hfqB1 LEU 47 HB3 0.00 0.09 0.01 -0.04 1.64 1.70 3hfqB1 LEU 47 HG -0.05 -0.09 -0.37 -0.04 1.64 1.09 3hfqB1 LEU 47 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 3hfqB1 LEU 47 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 3hfqB1 SER 48 H 0.05 0.50 0.29 -0.55 8.46 8.75 3hfqB1 SER 48 HA 0.09 0.18 0.86 -0.75 4.49 4.86 3hfqB1 SER 48 HB2 0.11 -0.00 0.12 -0.04 3.95 4.14 3hfqB1 SER 48 HB3 0.31 0.12 -0.02 -0.04 3.93 4.30 3hfqB1 ALA 49 H 0.04 0.18 0.17 -0.55 8.40 8.26 3hfqB1 ALA 49 HA 0.02 0.14 0.49 -0.75 4.34 4.23 3hfqB1 ALA 49 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 3hfqB1 LYS 50 H 0.04 0.03 -0.25 -0.55 8.42 7.68 3hfqB1 LYS 50 HA 0.02 0.18 0.60 -0.75 4.32 4.37 3hfqB1 ASP 51 H 0.01 0.26 -0.70 -0.55 8.40 7.43 3hfqB1 ASP 51 HA -0.02 0.08 0.28 -0.75 4.63 4.21 3hfqB1 ASP 51 HB2 -0.01 0.24 0.00 -0.04 2.71 2.90 3hfqB1 ASP 51 HB3 -0.02 -0.06 0.23 -0.04 2.70 2.81 3hfqB1 CYS 52 H -0.01 -0.09 -0.15 -0.55 8.50 7.71 3hfqB1 CYS 52 HA -0.09 0.21 1.03 -0.75 4.58 4.98 3hfqB1 CYS 52 HB2 -0.01 -0.19 0.03 -0.04 2.97 2.76 3hfqB1 CYS 52 HB3 -0.38 0.10 -0.02 -0.04 2.97 2.63 3hfqB1 LEU 53 H -0.16 0.77 0.34 -0.55 8.37 8.78 3hfqB1 LEU 53 HA -0.16 0.25 1.00 -0.75 4.35 4.69 3hfqB1 LEU 53 HB2 -0.13 -0.00 -0.13 -0.04 1.64 1.33 3hfqB1 LEU 53 HB3 -0.06 -0.06 -0.02 -0.04 1.64 1.46 3hfqB1 LEU 53 HG -0.06 0.01 -0.39 -0.04 1.64 1.15 3hfqB1 LEU 53 HD13 -0.11 0.03 -0.11 -0.04 0.93 0.70 3hfqB1 LEU 53 HD23 -0.48 -0.01 -0.22 -0.04 0.89 0.15 3hfqB1 TYR 54 H 0.04 0.62 0.30 -0.55 8.29 8.70 3hfqB1 TYR 54 HA 0.17 0.38 0.99 -0.75 4.56 5.34 3hfqB1 TYR 54 HB2 0.03 -0.07 0.01 -0.04 3.06 2.99 3hfqB1 TYR 54 HB3 0.04 0.01 -0.10 -0.04 2.98 2.89 3hfqB1 TYR 54 HD2 0.02 0.00 -0.25 -0.04 7.15 6.87 3hfqB1 TYR 54 HE2 -0.00 0.02 -0.16 -0.04 6.85 6.67 3hfqB1 SER 55 H 0.32 0.57 0.25 -0.55 8.46 9.05 3hfqB1 SER 55 HA 0.13 0.30 1.14 -0.75 4.49 5.31 3hfqB1 SER 55 HB2 0.12 0.08 0.03 -0.04 3.95 4.13 3hfqB1 SER 55 HB3 0.09 -0.08 -0.17 -0.04 3.93 3.73 3hfqB1 VAL 56 H 0.11 0.38 0.24 -0.55 8.24 8.41 3hfqB1 VAL 56 HA 0.10 0.12 0.54 -0.75 4.13 4.13 3hfqB1 VAL 56 HB 0.08 -0.26 0.23 -0.04 2.12 2.13 3hfqB1 VAL 56 HG13 0.07 0.04 -0.00 -0.04 0.97 1.03 3hfqB1 VAL 56 HG23 0.13 0.03 -0.15 -0.04 0.95 0.91 3hfqB1 ASP 57 H 0.08 0.55 0.42 -0.55 8.40 8.90 3hfqB1 ASP 57 HA 0.10 0.28 0.74 -0.75 4.63 5.00 3hfqB1 ASP 57 HB2 0.14 0.06 -0.40 -0.04 2.71 2.47 3hfqB1 ASP 57 HB3 0.06 -0.08 -0.42 -0.04 2.70 2.21 3hfqB1 LYS 58 H 0.07 0.23 0.09 -0.55 8.42 8.26 3hfqB1 LYS 58 HA 0.04 0.26 0.88 -0.75 4.32 4.75 3hfqB1 LYS 58 HB2 0.06 0.02 -0.20 -0.04 1.87 1.71 3hfqB1 LYS 58 HB3 0.06 -0.10 0.07 -0.04 1.79 1.77 3hfqB1 LYS 58 HG2 0.04 0.08 -0.15 -0.04 1.46 1.38 3hfqB1 LYS 58 HG3 0.04 0.10 -0.11 -0.04 1.46 1.45 3hfqB1 LYS 58 HD2 0.06 -0.00 -0.06 -0.04 1.69 1.65 3hfqB1 LYS 58 HD3 0.06 -0.08 -0.10 -0.04 1.68 1.53 3hfqB1 LYS 58 HE2 0.05 -0.07 -0.06 -0.04 2.99 2.87 3hfqB1 LYS 58 HE3 0.04 0.07 -0.07 -0.04 2.99 2.99 3hfqB1 GLU 59 H 0.02 0.72 0.08 -0.55 8.60 8.88 3hfqB1 GLU 59 HA 0.02 0.07 0.79 -0.75 4.29 4.41 3hfqB1 GLU 59 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 3hfqB1 GLU 59 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.90 3hfqB1 GLU 59 HG2 0.01 -0.07 -0.46 -0.04 2.34 1.78 3hfqB1 GLU 59 HG3 -0.02 -0.02 -0.21 -0.04 2.34 2.05 3hfqB1 ASP 60 H 0.02 0.16 0.05 -0.55 8.40 8.08 3hfqB1 ASP 60 HA 0.02 0.05 0.30 -0.75 4.63 4.24 3hfqB1 ASP 61 H 0.01 0.10 0.19 -0.55 8.40 8.15 3hfqB1 ASP 61 HA 0.02 0.12 0.45 -0.75 4.63 4.46 3hfqB1 ASP 61 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 3hfqB1 ASP 61 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 3hfqB1 GLU 62 H 0.02 0.56 -0.34 -0.55 8.60 8.29 3hfqB1 GLU 62 HA 0.02 0.16 1.01 -0.75 4.29 4.73 3hfqB1 GLU 62 HB2 0.01 -0.04 -0.14 -0.04 2.09 1.87 3hfqB1 GLU 62 HB3 0.01 -0.02 -0.45 -0.04 1.99 1.50 3hfqB1 GLU 62 HG2 0.01 -0.03 -0.38 -0.04 2.34 1.89 3hfqB1 GLU 62 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.21 3hfqB1 GLY 63 H 0.03 0.52 0.15 -0.55 8.43 8.59 3hfqB1 GLY 63 HA2 0.04 0.15 1.04 -0.51 4.01 4.73 3hfqB1 GLY 63 HA3 0.05 0.04 -0.04 -0.51 4.01 3.55 3hfqB1 GLY 64 H 0.05 0.70 0.36 -0.55 8.43 9.00 3hfqB1 GLY 64 HA2 0.04 0.02 0.41 -0.51 4.01 3.97 3hfqB1 GLY 64 HA3 0.03 0.20 0.65 -0.51 4.01 4.38 3hfqB1 ILE 65 H 0.02 0.53 0.23 -0.55 8.25 8.48 3hfqB1 ILE 65 HA 0.08 0.36 1.05 -0.75 4.18 4.92 3hfqB1 ILE 65 HB 0.03 -0.04 -0.00 -0.04 1.89 1.84 3hfqB1 ILE 65 HG12 0.04 -0.08 -0.34 -0.04 1.49 1.07 3hfqB1 ILE 65 HG13 0.03 -0.00 -0.22 -0.04 1.21 0.97 3hfqB1 ILE 65 HG23 0.13 0.01 -0.29 -0.04 0.93 0.73 3hfqB1 ILE 65 HD13 0.08 0.04 -0.22 -0.04 0.88 0.74 3hfqB1 ALA 66 H 0.13 0.68 0.23 -0.55 8.40 8.89 3hfqB1 ALA 66 HA -0.15 0.14 0.98 -0.75 4.34 4.57 3hfqB1 ALA 66 HB3 -0.14 -0.01 -0.05 -0.04 1.41 1.16 3hfqB1 ALA 67 H -0.30 0.69 0.40 -0.55 8.40 8.65 3hfqB1 ALA 67 HA -0.03 0.33 1.07 -0.75 4.34 4.96 3hfqB1 ALA 67 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 3hfqB1 TRP 68 H 0.01 0.78 0.38 -0.55 7.97 8.59 3hfqB1 TRP 68 HA -0.06 0.23 0.99 -0.75 4.62 5.02 3hfqB1 TRP 68 HB2 -0.14 -0.09 -0.17 -0.04 3.23 2.80 3hfqB1 TRP 68 HB3 -0.08 0.00 -0.31 -0.04 3.23 2.79 3hfqB1 TRP 68 HD1 -0.12 0.25 -0.31 -0.04 7.22 6.99 3hfqB1 TRP 68 HE1 -0.03 0.00 -0.23 -0.04 10.20 9.90 3hfqB1 TRP 68 HE3 -0.05 0.05 -0.46 -0.04 7.59 7.09 3hfqB1 TRP 68 HZ2 -0.02 -0.01 -0.17 -0.04 7.44 7.21 3hfqB1 TRP 68 HZ3 -0.03 0.02 -0.03 -0.04 7.13 7.05 3hfqB1 TRP 68 HH2 -0.03 0.16 -0.10 -0.04 7.19 7.19 3hfqB1 GLN 69 H 0.17 0.67 0.25 -0.55 8.47 9.02 3hfqB1 GLN 69 HA 0.01 0.14 0.96 -0.75 4.36 4.72 3hfqB1 GLN 69 HB2 0.06 0.04 0.05 -0.04 2.15 2.26 3hfqB1 GLN 69 HB3 0.15 -0.05 0.19 -0.04 2.02 2.26 3hfqB1 GLN 69 HG2 0.10 -0.07 -0.03 -0.04 2.40 2.36 3hfqB1 GLN 69 HG3 0.09 0.07 -0.33 -0.04 2.39 2.18 3hfqB1 GLN 69 HE21 0.01 0.25 0.07 -0.04 6.97 7.26 3hfqB1 GLN 69 HE22 0.01 0.35 0.08 -0.04 7.69 8.09 3hfqB1 ILE 70 H -0.03 0.59 0.31 -0.55 8.25 8.58 3hfqB1 ILE 70 HA -0.10 0.07 0.64 -0.75 4.18 4.04 3hfqB1 ILE 70 HB -0.05 0.09 0.18 -0.04 1.89 2.07 3hfqB1 ILE 70 HG12 -0.14 -0.03 -0.15 -0.04 1.49 1.13 3hfqB1 ILE 70 HG13 -0.08 -0.03 -0.08 -0.04 1.21 0.98 3hfqB1 ILE 70 HG23 -0.09 -0.03 -0.14 -0.04 0.93 0.63 3hfqB1 ILE 70 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.55 3hfqB1 ASP 71 H -0.15 0.83 0.21 -0.55 8.40 8.74 3hfqB1 ASP 71 HA -0.02 0.07 0.72 -0.75 4.63 4.66 3hfqB1 ASP 71 HB2 0.07 0.08 -0.18 -0.04 2.71 2.64 3hfqB1 ASP 71 HB3 -0.22 -0.02 0.07 -0.04 2.70 2.48 3hfqB1 GLY 72 H -0.03 0.16 0.06 -0.55 8.43 8.07 3hfqB1 GLY 72 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 3hfqB1 GLY 72 HA3 -0.03 0.03 0.52 -0.51 4.01 4.02 3hfqB1 GLN 73 H -0.05 0.13 0.17 -0.55 8.47 8.17 3hfqB1 GLN 73 HA -0.07 0.19 0.76 -0.75 4.36 4.48 3hfqB1 GLN 73 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.15 3hfqB1 GLN 73 HB3 -0.05 0.06 0.16 -0.04 2.02 2.15 3hfqB1 GLN 73 HG2 -0.04 0.03 -0.09 -0.04 2.40 2.26 3hfqB1 GLN 73 HG3 -0.03 -0.07 -0.07 -0.04 2.39 2.17 3hfqB1 GLN 73 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.88 3hfqB1 GLN 73 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.52 3hfqB1 THR 74 H -0.12 0.35 -0.46 -0.55 8.28 7.51 3hfqB1 THR 74 HA -0.15 0.32 0.81 -0.75 4.39 4.62 3hfqB1 THR 74 HB -0.09 -0.02 -0.12 -0.04 4.32 4.06 3hfqB1 THR 74 HG23 -0.22 0.02 -0.10 -0.04 1.22 0.88 3hfqB1 ALA 75 H -0.17 0.36 0.17 -0.55 8.40 8.21 3hfqB1 ALA 75 HA -0.17 0.25 0.88 -0.75 4.34 4.54 3hfqB1 ALA 75 HB3 -0.21 -0.02 -0.21 -0.04 1.41 0.93 3hfqB1 HIS 76 H -0.04 0.73 0.24 -0.55 8.41 8.78 3hfqB1 HIS 76 HA 0.13 0.08 0.75 -0.75 4.63 4.83 3hfqB1 HIS 76 HB2 0.05 -0.03 0.17 -0.04 3.26 3.41 3hfqB1 HIS 76 HB3 0.04 0.06 0.03 -0.04 3.20 3.29 3hfqB1 HIS 76 HD2 0.02 0.04 -0.04 -0.04 6.97 6.94 3hfqB1 HIS 76 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 3hfqB1 LYS 77 H 0.20 0.13 0.17 -0.55 8.42 8.37 3hfqB1 LYS 77 HA -0.33 0.09 0.53 -0.75 4.32 3.85 3hfqB1 LYS 77 HB2 -0.13 0.01 0.12 -0.04 1.87 1.82 3hfqB1 LYS 77 HB3 -0.15 -0.01 0.05 -0.04 1.79 1.65 3hfqB1 LYS 77 HG2 -0.49 -0.02 -0.16 -0.04 1.46 0.75 3hfqB1 LYS 77 HG3 -1.47 0.03 -0.02 -0.04 1.46 -0.05 3hfqB1 LYS 77 HD2 -0.38 0.03 -0.02 -0.04 1.69 1.27 3hfqB1 LYS 77 HD3 -0.24 -0.02 -0.07 -0.04 1.68 1.32 3hfqB1 LYS 77 HE2 -0.37 -0.03 -0.15 -0.04 2.99 2.40 3hfqB1 LYS 77 HE3 -0.73 0.00 -0.09 -0.04 2.99 2.12 3hfqB1 LEU 78 H -0.27 0.78 0.44 -0.55 8.37 8.77 3hfqB1 LEU 78 HA -0.05 0.13 0.79 -0.75 4.35 4.46 3hfqB1 LEU 78 HB2 -0.08 0.00 -0.02 -0.04 1.64 1.50 3hfqB1 LEU 78 HB3 -0.03 -0.10 -0.11 -0.04 1.64 1.36 3hfqB1 LEU 78 HG 0.01 0.04 -0.16 -0.04 1.64 1.49 3hfqB1 LEU 78 HD13 0.00 -0.03 -0.34 -0.04 0.93 0.52 3hfqB1 LEU 78 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3hfqB1 ASN 79 H -0.22 0.35 0.35 -0.55 8.53 8.47 3hfqB1 ASN 79 HA -0.13 0.08 0.37 -0.75 4.76 4.32 3hfqB1 ASN 79 HB2 -0.06 0.02 0.22 -0.04 2.88 3.01 3hfqB1 ASN 79 HB3 -0.06 0.17 -0.20 -0.04 2.79 2.66 3hfqB1 ASN 79 HD21 -0.02 0.37 0.06 -0.04 7.03 7.40 3hfqB1 ASN 79 HD22 -0.04 0.02 0.03 -0.04 7.74 7.72 3hfqB1 THR 80 H -0.09 0.28 0.22 -0.55 8.28 8.15 3hfqB1 THR 80 HA -0.09 0.27 1.01 -0.75 4.39 4.82 3hfqB1 THR 80 HB -0.06 0.04 -0.16 -0.04 4.32 4.10 3hfqB1 THR 80 HG23 -0.18 -0.03 -0.23 -0.04 1.22 0.74 3hfqB1 VAL 81 H -0.02 0.62 0.15 -0.55 8.24 8.44 3hfqB1 VAL 81 HA -0.02 0.16 0.83 -0.75 4.13 4.35 3hfqB1 VAL 81 HB -0.01 -0.04 0.10 -0.04 2.12 2.14 3hfqB1 VAL 81 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 3hfqB1 VAL 81 HG23 -0.02 -0.02 -0.33 -0.04 0.95 0.54 3hfqB1 VAL 82 H -0.01 0.22 0.02 -0.55 8.24 7.92 3hfqB1 VAL 82 HA 0.01 0.30 0.88 -0.75 4.13 4.57 3hfqB1 VAL 82 HB 0.01 0.06 -0.42 -0.04 2.12 1.74 3hfqB1 VAL 82 HG13 0.00 -0.05 -0.56 -0.04 0.97 0.32 3hfqB1 VAL 82 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 3hfqB1 ALA 83 H 0.02 0.67 0.24 -0.55 8.40 8.78 3hfqB1 ALA 83 HA 0.01 0.09 0.64 -0.75 4.34 4.32 3hfqB1 ALA 83 HB3 0.02 0.02 -0.05 -0.04 1.41 1.35 3hfqB1 PRO 84 HA 0.02 0.09 0.51 -0.51 4.44 4.54 3hfqB1 PRO 84 HB2 0.02 0.01 0.11 -0.04 2.28 2.38 3hfqB1 PRO 84 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 3hfqB1 PRO 84 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3hfqB1 PRO 84 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3hfqB1 PRO 84 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 3hfqB1 PRO 84 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 3hfqB1 GLY 85 H 0.02 0.46 0.44 -0.55 8.43 8.81 3hfqB1 GLY 85 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 3hfqB1 GLY 85 HA3 0.04 0.20 0.98 -0.51 4.01 4.72 3hfqB1 THR 86 H 0.06 0.04 0.13 -0.55 8.28 7.96 3hfqB1 THR 86 HA 0.04 0.11 0.45 -0.75 4.39 4.23 3hfqB1 THR 86 HB 0.14 0.12 0.13 -0.04 4.32 4.67 3hfqB1 THR 86 HG23 -0.19 -0.01 0.05 -0.04 1.22 1.03 3hfqB1 PRO 87 HA 0.07 0.02 0.60 -0.51 4.44 4.62 3hfqB1 PRO 87 HB2 0.08 0.08 0.05 -0.04 2.28 2.46 3hfqB1 PRO 87 HB3 0.07 0.16 0.16 -0.04 2.02 2.37 3hfqB1 PRO 87 HG2 0.08 0.01 -0.00 -0.04 2.03 2.07 3hfqB1 PRO 87 HG3 0.06 0.07 0.04 -0.04 2.03 2.16 3hfqB1 PRO 87 HD2 0.11 0.06 0.20 -0.04 3.68 4.01 3hfqB1 PRO 87 HD3 0.06 0.09 0.21 -0.04 3.65 3.97 3hfqB1 PRO 88 HA 0.09 -0.06 0.63 -0.51 4.44 4.59 3hfqB1 PRO 88 HB2 0.08 -0.00 0.14 -0.04 2.28 2.46 3hfqB1 PRO 88 HB3 0.07 -0.04 -0.08 -0.04 2.02 1.93 3hfqB1 PRO 88 HG2 0.08 -0.03 0.04 -0.04 2.03 2.08 3hfqB1 PRO 88 HG3 0.07 0.02 -0.08 -0.04 2.03 2.00 3hfqB1 PRO 88 HD2 0.07 0.13 0.44 -0.04 3.68 4.28 3hfqB1 PRO 88 HD3 0.07 0.12 0.11 -0.04 3.65 3.90 3hfqB1 ALA 89 H 0.06 0.84 0.49 -0.55 8.40 9.25 3hfqB1 ALA 89 HA 0.06 0.21 0.99 -0.75 4.34 4.86 3hfqB1 ALA 89 HB3 -0.14 -0.00 0.10 -0.04 1.41 1.33 3hfqB1 TYR 90 H 0.11 0.19 0.27 -0.55 8.29 8.32 3hfqB1 TYR 90 HA -0.37 0.16 0.67 -0.75 4.56 4.27 3hfqB1 TYR 90 HB2 -0.06 0.29 -0.21 -0.04 3.06 3.04 3hfqB1 TYR 90 HB3 -0.09 -0.21 -0.12 -0.04 2.98 2.52 3hfqB1 TYR 90 HD2 -0.53 0.04 -0.05 -0.04 7.15 6.57 3hfqB1 TYR 90 HE2 -0.36 0.08 -0.05 -0.04 6.85 6.49 3hfqB1 VAL 91 H -0.58 0.32 0.14 -0.55 8.24 7.57 3hfqB1 VAL 91 HA -0.01 0.36 0.92 -0.75 4.13 4.65 3hfqB1 VAL 91 HB 0.06 -0.01 -0.28 -0.04 2.12 1.85 3hfqB1 VAL 91 HG13 0.11 0.00 -0.38 -0.04 0.97 0.67 3hfqB1 VAL 91 HG23 0.04 0.00 -0.20 -0.04 0.95 0.76 3hfqB1 ALA 92 H 0.01 0.66 0.37 -0.55 8.40 8.90 3hfqB1 ALA 92 HA -0.02 0.11 0.77 -0.75 4.34 4.45 3hfqB1 ALA 92 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 3hfqB1 VAL 93 H 0.04 0.19 0.23 -0.55 8.24 8.15 3hfqB1 VAL 93 HA -0.14 0.28 1.08 -0.75 4.13 4.59 3hfqB1 VAL 93 HB 0.05 0.05 0.10 -0.04 2.12 2.28 3hfqB1 VAL 93 HG13 -0.00 -0.04 -0.22 -0.04 0.97 0.67 3hfqB1 VAL 93 HG23 0.06 -0.01 -0.34 -0.04 0.95 0.62 3hfqB1 ASP 94 H -0.18 0.90 0.27 -0.55 8.40 8.84 3hfqB1 ASP 94 HA 0.07 0.14 0.85 -0.75 4.63 4.93 3hfqB1 ASP 94 HB2 0.04 0.07 -0.09 -0.04 2.71 2.69 3hfqB1 ASP 94 HB3 -0.16 -0.09 0.15 -0.04 2.70 2.56 3hfqB1 GLU 95 H 0.03 0.24 0.09 -0.55 8.60 8.41 3hfqB1 GLU 95 HA 0.00 0.11 0.47 -0.75 4.29 4.12 3hfqB1 GLU 95 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 3hfqB1 GLU 95 HB3 0.02 0.06 0.02 -0.04 1.99 2.06 3hfqB1 GLU 95 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 3hfqB1 GLU 95 HG3 0.03 0.06 0.08 -0.04 2.34 2.47 3hfqB1 ALA 96 H 0.02 0.08 0.01 -0.55 8.40 7.96 3hfqB1 ALA 96 HA 0.01 0.12 0.44 -0.75 4.34 4.16 3hfqB1 ALA 96 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3hfqB1 ARG 97 H 0.01 -0.03 -0.30 -0.55 8.46 7.59 3hfqB1 ARG 97 HA 0.00 0.19 0.70 -0.75 4.34 4.48 3hfqB1 ARG 97 HB2 0.01 -0.08 -0.08 -0.04 1.90 1.71 3hfqB1 ARG 97 HB3 0.00 0.10 0.00 -0.04 1.80 1.87 3hfqB1 ARG 97 HG2 0.03 0.03 -0.12 -0.04 1.67 1.56 3hfqB1 ARG 97 HG3 0.04 -0.10 -0.11 -0.04 1.67 1.47 3hfqB1 ARG 97 HD2 0.12 -0.05 -0.15 -0.04 3.22 3.10 3hfqB1 ARG 97 HD3 0.05 0.09 -0.25 -0.04 3.22 3.07 3hfqB1 GLN 98 H -0.03 0.10 -0.36 -0.55 8.47 7.64 3hfqB1 GLN 98 HA -0.05 -0.01 0.39 -0.75 4.36 3.94 3hfqB1 GLN 98 HB2 -0.03 0.17 -0.10 -0.04 2.15 2.15 3hfqB1 GLN 98 HB3 -0.03 0.01 0.25 -0.04 2.02 2.20 3hfqB1 GLN 98 HG2 -0.01 0.11 -0.11 -0.04 2.40 2.35 3hfqB1 GLN 98 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 3hfqB1 GLN 98 HE21 0.01 -0.22 0.08 -0.04 6.97 6.81 3hfqB1 GLN 98 HE22 0.00 0.64 0.25 -0.04 7.69 8.53 3hfqB1 LEU 99 H -0.16 0.29 0.16 -0.55 8.37 8.10 3hfqB1 LEU 99 HA -0.21 0.20 0.85 -0.75 4.35 4.44 3hfqB1 LEU 99 HB2 -0.46 -0.14 -0.12 -0.04 1.64 0.89 3hfqB1 LEU 99 HB3 -0.39 0.02 0.02 -0.04 1.64 1.25 3hfqB1 LEU 99 HG -0.09 0.06 -0.56 -0.04 1.64 1.02 3hfqB1 LEU 99 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 3hfqB1 LEU 99 HD23 -0.08 0.06 -0.06 -0.04 0.89 0.77 3hfqB1 VAL 100 H -0.35 0.33 0.19 -0.55 8.24 7.86 3hfqB1 VAL 100 HA -0.37 0.22 1.02 -0.75 4.13 4.25 3hfqB1 VAL 100 HB -0.32 0.01 -0.03 -0.04 2.12 1.74 3hfqB1 VAL 100 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.50 3hfqB1 VAL 100 HG23 -0.83 -0.02 -0.27 -0.04 0.95 -0.20 3hfqB1 TYR 101 H -0.11 0.66 0.31 -0.55 8.29 8.60 3hfqB1 TYR 101 HA -0.03 0.34 1.08 -0.75 4.56 5.19 3hfqB1 TYR 101 HB2 -0.00 0.03 -0.00 -0.04 3.06 3.05 3hfqB1 TYR 101 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 3hfqB1 TYR 101 HD2 -0.02 0.06 -0.21 -0.04 7.15 6.94 3hfqB1 TYR 101 HE2 -0.01 -0.02 -0.24 -0.04 6.85 6.54 3hfqB1 SER 102 H 0.11 0.55 0.33 -0.55 8.46 8.90 3hfqB1 SER 102 HA 0.11 0.28 0.84 -0.75 4.49 4.96 3hfqB1 SER 102 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 3hfqB1 SER 102 HB3 0.04 0.01 -0.19 -0.04 3.93 3.75 3hfqB1 ALA 103 H 0.12 0.45 0.27 -0.55 8.40 8.69 3hfqB1 ALA 103 HA 0.05 0.28 0.96 -0.75 4.34 4.87 3hfqB1 ALA 103 HB3 0.07 -0.00 -0.35 -0.04 1.41 1.08 3hfqB1 ASN 104 H 0.04 0.66 0.23 -0.55 8.53 8.91 3hfqB1 ASN 104 HA 0.07 0.09 1.09 -0.75 4.76 5.26 3hfqB1 ASN 104 HB2 0.07 0.08 -0.13 -0.04 2.88 2.85 3hfqB1 ASN 104 HB3 0.07 -0.15 0.11 -0.04 2.79 2.78 3hfqB1 ASN 104 HD21 0.11 0.40 -0.32 -0.04 7.03 7.18 3hfqB1 ASN 104 HD22 0.08 -0.03 -0.24 -0.04 7.74 7.51 3hfqB1 TYR 105 H 0.08 0.20 0.13 -0.55 8.29 8.15 3hfqB1 TYR 105 HA -0.06 0.06 0.43 -0.75 4.56 4.24 3hfqB1 TYR 105 HB2 -0.35 0.08 0.11 -0.04 3.06 2.86 3hfqB1 TYR 105 HB3 -0.46 -0.05 0.16 -0.04 2.98 2.59 3hfqB1 TYR 105 HD2 -0.58 0.02 -0.21 -0.04 7.15 6.35 3hfqB1 TYR 105 HE2 -0.33 0.02 -0.04 -0.04 6.85 6.46 3hfqB1 HIS 106 H 0.08 0.13 0.03 -0.55 8.41 8.11 3hfqB1 HIS 106 HA 0.30 0.16 0.44 -0.75 4.63 4.78 3hfqB1 HIS 106 HB2 0.12 -0.03 0.07 -0.04 3.26 3.39 3hfqB1 HIS 106 HB3 0.14 0.04 0.06 -0.04 3.20 3.39 3hfqB1 HIS 106 HD2 0.08 0.11 0.06 -0.04 6.97 7.18 3hfqB1 HIS 106 HE1 -0.04 0.01 0.00 -0.04 7.75 7.68 3hfqB1 LYS 107 H 0.17 -0.02 -0.30 -0.55 8.42 7.72 3hfqB1 LYS 107 HA 0.11 0.20 0.68 -0.75 4.32 4.56 3hfqB1 LYS 107 HB2 0.09 -0.08 -0.01 -0.04 1.87 1.82 3hfqB1 LYS 107 HB3 0.07 0.03 0.03 -0.04 1.79 1.89 3hfqB1 LYS 107 HG2 0.09 0.04 -0.01 -0.04 1.46 1.53 3hfqB1 LYS 107 HG3 0.14 -0.13 -0.06 -0.04 1.46 1.36 3hfqB1 LYS 107 HD2 0.07 0.06 -0.02 -0.04 1.69 1.76 3hfqB1 LYS 107 HD3 0.07 -0.03 -0.07 -0.04 1.68 1.60 3hfqB1 LYS 107 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.89 3hfqB1 LYS 107 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 3hfqB1 GLY 108 H 0.08 0.25 -0.25 -0.55 8.43 7.97 3hfqB1 GLY 108 HA2 -0.01 -0.19 0.14 -0.51 4.01 3.44 3hfqB1 GLY 108 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 3hfqB1 THR 109 H 0.06 0.11 -0.01 -0.55 8.28 7.89 3hfqB1 THR 109 HA 0.19 0.41 1.20 -0.75 4.39 5.43 3hfqB1 THR 109 HB 0.04 0.02 -0.10 -0.04 4.32 4.23 3hfqB1 THR 109 HG23 0.04 0.04 -0.29 -0.04 1.22 0.97 3hfqB1 ALA 110 H 0.07 0.58 0.30 -0.55 8.40 8.80 3hfqB1 ALA 110 HA 0.02 0.22 0.91 -0.75 4.34 4.73 3hfqB1 ALA 110 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.33 3hfqB1 GLU 111 H 0.04 0.62 0.31 -0.55 8.60 9.02 3hfqB1 GLU 111 HA 0.00 0.26 1.19 -0.75 4.29 4.99 3hfqB1 GLU 111 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 3hfqB1 GLU 111 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 3hfqB1 GLU 111 HG2 0.04 -0.03 0.01 -0.04 2.34 2.31 3hfqB1 GLU 111 HG3 0.03 0.03 -0.11 -0.04 2.34 2.24 3hfqB1 VAL 112 H 0.01 0.63 0.35 -0.55 8.24 8.68 3hfqB1 VAL 112 HA 0.03 0.35 0.93 -0.75 4.13 4.69 3hfqB1 VAL 112 HB 0.02 0.09 0.17 -0.04 2.12 2.36 3hfqB1 VAL 112 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.89 3hfqB1 VAL 112 HG23 0.15 -0.03 -0.33 -0.04 0.95 0.70 3hfqB1 LYS 114 HA -0.11 -0.03 0.41 -0.75 4.32 3.85 3hfqB1 LYS 114 HB2 -0.05 0.00 0.03 -0.04 1.87 1.81 3hfqB1 LYS 114 HB3 -0.04 -0.07 0.04 -0.04 1.79 1.68 3hfqB1 LYS 114 HG2 -0.03 -0.08 -0.23 -0.04 1.46 1.07 3hfqB1 LYS 114 HG3 -0.05 0.18 0.12 -0.04 1.46 1.66 3hfqB1 LYS 114 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 3hfqB1 LYS 114 HD3 -0.02 -0.10 -0.03 -0.04 1.68 1.49 3hfqB1 LYS 114 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.88 3hfqB1 LYS 114 HE3 -0.02 -0.08 -0.00 -0.04 2.99 2.85 3hfqB1 ILE 115 H -0.09 0.64 0.21 -0.55 8.25 8.46 3hfqB1 ILE 115 HA -0.05 0.21 0.63 -0.75 4.18 4.22 3hfqB1 ILE 115 HB -0.04 0.01 0.05 -0.04 1.89 1.86 3hfqB1 ILE 115 HG12 -0.26 0.05 -0.27 -0.04 1.49 0.96 3hfqB1 ILE 115 HG13 -0.20 -0.05 -0.41 -0.04 1.21 0.51 3hfqB1 ILE 115 HG23 0.06 0.06 -0.19 -0.04 0.93 0.83 3hfqB1 ILE 115 HD13 -0.13 -0.04 -0.23 -0.04 0.88 0.45 3hfqB1 ALA 116 H 0.01 0.79 0.14 -0.55 8.40 8.79 3hfqB1 ALA 116 HA -0.01 0.16 0.47 -0.75 4.34 4.21 3hfqB1 ALA 116 HB3 0.00 -0.06 0.04 -0.04 1.41 1.35 3hfqB1 ALA 117 H 0.00 0.15 0.13 -0.55 8.40 8.13 3hfqB1 ALA 117 HA 0.01 0.14 0.37 -0.75 4.34 4.11 3hfqB1 ALA 117 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3hfqB1 ASP 118 H 0.01 0.01 -0.24 -0.55 8.40 7.64 3hfqB1 ASP 118 HA 0.02 0.25 0.72 -0.75 4.63 4.85 3hfqB1 ASP 118 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 3hfqB1 ASP 118 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 3hfqB1 GLY 119 H 0.04 0.48 -0.54 -0.55 8.43 7.86 3hfqB1 GLY 119 HA2 0.12 0.05 0.18 -0.51 4.01 3.86 3hfqB1 GLY 119 HA3 0.08 0.15 0.56 -0.51 4.01 4.29 3hfqB1 ALA 120 H 0.03 -0.07 -0.36 -0.55 8.40 7.46 3hfqB1 ALA 120 HA 0.04 0.06 0.31 -0.75 4.34 4.00 3hfqB1 ALA 120 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 3hfqB1 LEU 121 H 0.01 0.07 0.03 -0.55 8.37 7.94 3hfqB1 LEU 121 HA -0.03 0.50 1.06 -0.75 4.35 5.12 3hfqB1 LEU 121 HB2 -0.01 -0.09 -0.14 -0.04 1.64 1.36 3hfqB1 LEU 121 HB3 -0.06 0.07 -0.18 -0.04 1.64 1.43 3hfqB1 LEU 121 HG 0.13 -0.04 -0.24 -0.04 1.64 1.46 3hfqB1 LEU 121 HD13 -0.07 -0.01 -0.25 -0.04 0.93 0.56 3hfqB1 LEU 121 HD23 -0.28 0.03 -0.32 -0.04 0.89 0.28 3hfqB1 THR 122 H -0.05 0.66 0.19 -0.55 8.28 8.54 3hfqB1 THR 122 HA -0.02 0.04 0.79 -0.75 4.39 4.44 3hfqB1 THR 122 HB -0.03 0.08 0.08 -0.04 4.32 4.41 3hfqB1 THR 122 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.14 3hfqB1 LEU 123 H -0.02 0.05 0.10 -0.55 8.37 7.95 3hfqB1 LEU 123 HA -0.03 0.13 0.50 -0.75 4.35 4.20 3hfqB1 LEU 123 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 3hfqB1 LEU 123 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 3hfqB1 LEU 123 HG -0.01 -0.00 -0.27 -0.04 1.64 1.32 3hfqB1 LEU 123 HD13 -0.01 0.05 -0.00 -0.04 0.93 0.93 3hfqB1 LEU 123 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 3hfqB1 THR 124 H -0.02 0.47 0.47 -0.55 8.28 8.64 3hfqB1 THR 124 HA -0.01 0.17 1.07 -0.75 4.39 4.86 3hfqB1 THR 124 HB -0.01 0.00 0.08 -0.04 4.32 4.35 3hfqB1 THR 124 HG23 -0.03 0.05 -0.13 -0.04 1.22 1.07 3hfqB1 ASP 125 H -0.01 0.27 0.34 -0.55 8.40 8.45 3hfqB1 ASP 125 HA -0.02 0.11 0.71 -0.75 4.63 4.68 3hfqB1 ASP 125 HB2 -0.01 0.20 -0.19 -0.04 2.71 2.67 3hfqB1 ASP 125 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.70 3hfqB1 THR 126 H -0.03 0.26 0.12 -0.55 8.28 8.09 3hfqB1 THR 126 HA -0.02 0.22 0.95 -0.75 4.39 4.79 3hfqB1 THR 126 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 3hfqB1 THR 126 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.98 3hfqB1 VAL 127 H -0.07 0.76 0.30 -0.55 8.24 8.69 3hfqB1 VAL 127 HA -0.12 0.12 0.86 -0.75 4.13 4.24 3hfqB1 VAL 127 HB -0.22 -0.03 0.14 -0.04 2.12 1.96 3hfqB1 VAL 127 HG13 -0.43 0.01 -0.16 -0.04 0.97 0.34 3hfqB1 VAL 127 HG23 -0.24 -0.01 -0.07 -0.04 0.95 0.59 3hfqB1 GLN 128 H -0.14 0.15 0.20 -0.55 8.47 8.13 3hfqB1 GLN 128 HA -0.02 0.19 0.79 -0.75 4.36 4.56 3hfqB1 GLN 128 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.10 3hfqB1 GLN 128 HB3 -0.06 -0.06 0.12 -0.04 2.02 1.99 3hfqB1 GLN 128 HG2 -0.00 -0.07 -0.02 -0.04 2.40 2.26 3hfqB1 GLN 128 HG3 -0.01 0.07 -0.20 -0.04 2.39 2.22 3hfqB1 GLN 128 HE21 0.05 0.53 0.22 -0.04 6.97 7.73 3hfqB1 GLN 128 HE22 0.04 0.34 0.24 -0.04 7.69 8.27 3hfqB1 HIS 129 H 0.12 0.57 0.33 -0.55 8.41 8.88 3hfqB1 HIS 129 HA -0.03 0.14 0.97 -0.75 4.63 4.96 3hfqB1 HIS 129 HB2 -0.06 0.05 0.03 -0.04 3.26 3.25 3hfqB1 HIS 129 HB3 -0.05 -0.06 0.05 -0.04 3.20 3.10 3hfqB1 HIS 129 HD2 -1.19 -0.02 -0.10 -0.04 6.97 5.62 3hfqB1 HIS 129 HE1 -0.18 -0.06 -0.15 -0.04 7.75 7.32 3hfqB1 SER 130 H 0.13 0.25 0.21 -0.55 8.46 8.51 3hfqB1 SER 130 HA 0.05 0.16 0.81 -0.75 4.49 4.75 3hfqB1 SER 130 HB2 0.05 -0.01 0.11 -0.04 3.95 4.05 3hfqB1 SER 130 HB3 0.04 0.06 -0.16 -0.04 3.93 3.83 3hfqB1 GLY 131 H 0.07 0.23 0.18 -0.55 8.43 8.36 3hfqB1 GLY 131 HA2 0.12 0.03 0.28 -0.51 4.01 3.93 3hfqB1 GLY 131 HA3 0.06 0.18 0.77 -0.51 4.01 4.51 3hfqB1 HIS 132 H -0.13 0.30 0.18 -0.55 8.41 8.22 3hfqB1 HIS 132 HA -0.04 0.13 0.21 -0.75 4.63 4.18 3hfqB1 HIS 132 HB2 0.00 0.28 0.15 -0.04 3.26 3.65 3hfqB1 HIS 132 HB3 -0.01 0.05 -0.27 -0.04 3.20 2.93 3hfqB1 HIS 132 HD2 0.02 0.15 -0.15 -0.04 6.97 6.94 3hfqB1 HIS 132 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 3hfqB1 GLY 133 H 0.13 0.70 0.35 -0.55 8.43 9.06 3hfqB1 GLY 133 HA2 -0.08 0.10 0.80 -0.51 4.01 4.32 3hfqB1 GLY 133 HA3 0.01 -0.06 0.36 -0.51 4.01 3.81 3hfqB1 PRO 134 HA 0.07 0.12 0.47 -0.51 4.44 4.58 3hfqB1 PRO 134 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 3hfqB1 PRO 134 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 3hfqB1 PRO 134 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 3hfqB1 PRO 134 HG3 0.02 0.06 -0.17 -0.04 2.03 1.90 3hfqB1 PRO 134 HD2 0.02 0.01 0.26 -0.04 3.68 3.92 3hfqB1 PRO 134 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 3hfqB1 ARG 135 H 0.06 0.01 -0.11 -0.55 8.46 7.86 3hfqB1 ARG 135 HA 0.05 0.19 0.56 -0.75 4.34 4.39 3hfqB1 ARG 135 HB2 0.06 -0.04 0.07 -0.04 1.90 1.95 3hfqB1 ARG 135 HB3 0.06 -0.07 0.05 -0.04 1.80 1.80 3hfqB1 ARG 135 HG2 0.04 0.06 0.04 -0.04 1.67 1.77 3hfqB1 ARG 135 HG3 0.04 -0.06 -0.01 -0.04 1.67 1.60 3hfqB1 ARG 135 HD2 0.03 -0.06 0.06 -0.04 3.22 3.20 3hfqB1 ARG 135 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 3hfqB1 PRO 136 HA 0.07 0.13 0.37 -0.51 4.44 4.49 3hfqB1 PRO 136 HB2 0.07 -0.01 0.05 -0.04 2.28 2.35 3hfqB1 PRO 136 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 3hfqB1 PRO 136 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 3hfqB1 PRO 136 HG3 0.05 0.08 0.11 -0.04 2.03 2.22 3hfqB1 PRO 136 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 3hfqB1 PRO 136 HD3 0.05 0.19 0.25 -0.04 3.65 4.10 3hfqB1 GLU 137 H 0.10 0.08 -0.29 -0.55 8.60 7.93 3hfqB1 GLU 137 HA 0.15 0.10 0.46 -0.75 4.29 4.24 3hfqB1 GLU 137 HB2 0.12 -0.01 -0.03 -0.04 2.09 2.14 3hfqB1 GLU 137 HB3 0.17 0.02 0.04 -0.04 1.99 2.18 3hfqB1 GLU 137 HG2 0.12 0.02 0.00 -0.04 2.34 2.45 3hfqB1 GLU 137 HG3 0.11 0.01 -0.02 -0.04 2.34 2.40 3hfqB1 GLN 138 H 0.12 0.49 -0.51 -0.55 8.47 8.03 3hfqB1 GLN 138 HA 0.18 0.14 0.80 -0.75 4.36 4.72 3hfqB1 GLN 138 HB2 0.09 0.09 0.07 -0.04 2.15 2.36 3hfqB1 GLN 138 HB3 0.07 0.24 0.27 -0.04 2.02 2.55 3hfqB1 GLN 138 HG2 0.10 0.14 -0.05 -0.04 2.40 2.54 3hfqB1 GLN 138 HG3 0.10 -0.15 -0.15 -0.04 2.39 2.15 3hfqB1 GLN 138 HE21 0.05 -0.27 -0.01 -0.04 6.97 6.70 3hfqB1 GLN 138 HE22 0.06 0.51 0.06 -0.04 7.69 8.28 3hfqB1 ASP 139 H 0.22 0.28 -0.33 -0.55 8.40 8.03 3hfqB1 ASP 139 HA 0.08 0.10 0.50 -0.75 4.63 4.56 3hfqB1 ASP 139 HB2 0.08 -0.05 0.09 -0.04 2.71 2.79 3hfqB1 ASP 139 HB3 0.11 0.07 0.07 -0.04 2.70 2.91 3hfqB1 GLY 140 H -0.15 0.21 -0.12 -0.55 8.43 7.82 3hfqB1 GLY 140 HA2 -0.04 0.28 0.51 -0.51 4.01 4.25 3hfqB1 GLY 140 HA3 -0.12 0.02 0.35 -0.51 4.01 3.76 3hfqB1 SER 141 H -0.11 0.12 0.09 -0.55 8.46 8.01 3hfqB1 SER 141 HA -0.16 -0.13 0.21 -0.75 4.49 3.66 3hfqB1 SER 141 HB2 0.01 -0.10 -0.33 -0.04 3.95 3.50 3hfqB1 SER 141 HB3 -0.02 0.18 0.00 -0.04 3.93 4.04 3hfqB1 HIS 142 H -0.15 -0.13 0.09 -0.55 8.41 7.67 3hfqB1 HIS 142 HA -0.33 0.60 1.00 -0.75 4.63 5.14 3hfqB1 HIS 142 HB2 -0.44 -0.27 0.20 -0.04 3.26 2.71 3hfqB1 HIS 142 HB3 -1.55 0.00 0.05 -0.04 3.20 1.66 3hfqB1 HIS 142 HD2 -0.12 -0.03 0.03 -0.04 6.97 6.81 3hfqB1 HIS 142 HE1 0.09 -0.03 -0.08 -0.04 7.75 7.69 3hfqB1 ILE 143 H -0.06 0.29 0.11 -0.55 8.25 8.04 3hfqB1 ILE 143 HA -0.04 0.24 0.73 -0.75 4.18 4.36 3hfqB1 ILE 143 HB -0.03 0.01 0.02 -0.04 1.89 1.86 3hfqB1 ILE 143 HG12 -0.11 -0.11 -0.27 -0.04 1.49 0.95 3hfqB1 ILE 143 HG13 -0.20 0.05 -0.56 -0.04 1.21 0.46 3hfqB1 ILE 143 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.64 3hfqB1 ILE 143 HD13 -0.51 -0.02 -0.30 -0.04 0.88 0.01 3hfqB1 HIS 144 H 0.13 0.56 0.40 -0.55 8.41 8.95 3hfqB1 HIS 144 HA 0.13 0.12 0.90 -0.75 4.63 5.03 3hfqB1 HIS 144 HB2 0.11 -0.04 0.01 -0.04 3.26 3.30 3hfqB1 HIS 144 HB3 0.15 0.24 0.10 -0.04 3.20 3.65 3hfqB1 HIS 144 HD2 0.35 -0.02 -0.01 -0.04 6.97 7.24 3hfqB1 HIS 144 HE1 0.12 0.07 0.09 -0.04 7.75 7.98 3hfqB1 TYR 145 H 0.10 0.13 0.19 -0.55 8.29 8.16 3hfqB1 TYR 145 HA -0.79 0.09 0.64 -0.75 4.56 3.75 3hfqB1 TYR 145 HB2 -0.25 0.32 -0.05 -0.04 3.06 3.04 3hfqB1 TYR 145 HB3 -0.13 -0.12 0.06 -0.04 2.98 2.74 3hfqB1 TYR 145 HD2 -0.69 0.05 -0.13 -0.04 7.15 6.34 3hfqB1 TYR 145 HE2 -0.09 0.06 0.00 -0.04 6.85 6.78 3hfqB1 THR 146 H -0.74 0.23 -0.09 -0.55 8.28 7.13 3hfqB1 THR 146 HA -0.09 0.36 0.74 -0.75 4.39 4.65 3hfqB1 THR 146 HB -0.06 0.01 -0.14 -0.04 4.32 4.09 3hfqB1 THR 146 HG23 -0.00 0.00 -0.28 -0.04 1.22 0.89 3hfqB1 ASP 147 H -0.15 0.56 0.16 -0.55 8.40 8.43 3hfqB1 ASP 147 HA -0.05 0.11 0.62 -0.75 4.63 4.55 3hfqB1 ASP 147 HB2 -0.75 -0.07 -0.26 -0.04 2.71 1.59 3hfqB1 ASP 147 HB3 0.02 0.08 -0.06 -0.04 2.70 2.69 3hfqB1 LEU 148 H 0.05 0.11 0.12 -0.55 8.37 8.10 3hfqB1 LEU 148 HA -0.03 0.25 0.54 -0.75 4.35 4.35 3hfqB1 LEU 148 HB2 0.05 -0.03 0.11 -0.04 1.64 1.73 3hfqB1 LEU 148 HB3 0.00 0.11 0.06 -0.04 1.64 1.77 3hfqB1 LEU 148 HG 0.14 -0.07 0.02 -0.04 1.64 1.69 3hfqB1 LEU 148 HD13 0.11 -0.02 0.06 -0.04 0.93 1.04 3hfqB1 LEU 148 HD23 0.06 0.01 -0.17 -0.04 0.89 0.76 3hfqB1 THR 149 H -0.09 0.49 0.21 -0.55 8.28 8.34 3hfqB1 THR 149 HA -0.76 0.18 0.59 -0.75 4.39 3.65 3hfqB1 THR 149 HB -0.87 0.06 0.03 -0.04 4.32 3.50 3hfqB1 THR 149 HG23 -0.04 0.03 -0.25 -0.04 1.22 0.92 3hfqB1 PRO 150 HA -0.17 0.12 0.42 -0.51 4.44 4.31 3hfqB1 PRO 150 HB2 -0.11 0.03 0.04 -0.04 2.28 2.19 3hfqB1 PRO 150 HB3 -0.10 0.09 0.06 -0.04 2.02 2.04 3hfqB1 PRO 150 HG2 -0.28 0.11 0.13 -0.04 2.03 1.96 3hfqB1 PRO 150 HG3 -0.38 0.08 0.07 -0.04 2.03 1.76 3hfqB1 PRO 150 HD2 -1.13 0.09 0.13 -0.04 3.68 2.73 3hfqB1 PRO 150 HD3 -2.82 0.12 0.17 -0.04 3.65 1.08 3hfqB1 ASP 151 H -0.10 0.06 -0.30 -0.55 8.40 7.51 3hfqB1 ASP 151 HA -0.02 0.25 0.82 -0.75 4.63 4.92 3hfqB1 ASP 151 HB2 -0.01 0.05 0.16 -0.04 2.71 2.88 3hfqB1 ASP 151 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 3hfqB1 ASN 152 H -0.07 0.43 -0.55 -0.55 8.53 7.79 3hfqB1 ASN 152 HA -0.02 0.09 0.31 -0.75 4.76 4.38 3hfqB1 ASN 152 HB2 0.00 0.05 -0.45 -0.04 2.88 2.44 3hfqB1 ASN 152 HB3 0.02 -0.00 0.21 -0.04 2.79 2.98 3hfqB1 ASN 152 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 3hfqB1 ASN 152 HD22 -0.01 0.10 -0.05 -0.04 7.74 7.75 3hfqB1 ARG 153 H -0.03 -0.09 -0.24 -0.55 8.46 7.55 3hfqB1 ARG 153 HA 0.03 0.15 0.75 -0.75 4.34 4.51 3hfqB1 ARG 153 HB2 0.04 -0.12 -0.10 -0.04 1.90 1.68 3hfqB1 ARG 153 HB3 0.06 0.15 0.01 -0.04 1.80 1.98 3hfqB1 ARG 153 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 3hfqB1 ARG 153 HG3 0.03 0.01 -0.20 -0.04 1.67 1.47 3hfqB1 ARG 153 HD2 0.10 -0.06 -0.11 -0.04 3.22 3.12 3hfqB1 ARG 153 HD3 0.03 0.03 -0.15 -0.04 3.22 3.10 3hfqB1 LEU 154 H 0.07 0.81 0.24 -0.55 8.37 8.94 3hfqB1 LEU 154 HA -0.06 0.20 0.86 -0.75 4.35 4.60 3hfqB1 LEU 154 HB2 -0.25 0.01 -0.28 -0.04 1.64 1.08 3hfqB1 LEU 154 HB3 -0.00 -0.07 -0.06 -0.04 1.64 1.47 3hfqB1 LEU 154 HG -0.12 0.12 -0.46 -0.04 1.64 1.13 3hfqB1 LEU 154 HD13 -0.80 -0.00 -0.50 -0.04 0.93 -0.41 3hfqB1 LEU 154 HD23 -0.33 -0.01 -0.27 -0.04 0.89 0.24 3hfqB1 ALA 155 H 0.11 0.70 0.17 -0.55 8.40 8.83 3hfqB1 ALA 155 HA 0.24 0.26 0.76 -0.75 4.34 4.84 3hfqB1 ALA 155 HB3 0.33 -0.01 -0.07 -0.04 1.41 1.62 3hfqB1 VAL 156 H 0.26 0.79 0.25 -0.55 8.24 8.99 3hfqB1 VAL 156 HA 0.15 0.42 0.97 -0.75 4.13 4.92 3hfqB1 VAL 156 HB 0.39 -0.09 0.03 -0.04 2.12 2.41 3hfqB1 VAL 156 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.67 3hfqB1 VAL 156 HG23 0.14 0.01 -0.33 -0.04 0.95 0.73 3hfqB1 ILE 157 H 0.14 0.45 0.24 -0.55 8.25 8.53 3hfqB1 ILE 157 HA 0.09 0.22 1.03 -0.75 4.18 4.76 3hfqB1 ILE 157 HB 0.09 0.04 0.04 -0.04 1.89 2.01 3hfqB1 ILE 157 HG12 -0.08 0.01 -0.28 -0.04 1.49 1.09 3hfqB1 ILE 157 HG13 0.03 -0.05 -0.32 -0.04 1.21 0.82 3hfqB1 ILE 157 HG23 0.02 -0.01 -0.53 -0.04 0.93 0.37 3hfqB1 ILE 157 HD13 -0.37 0.01 -0.41 -0.04 0.88 0.07 3hfqB1 ASP 158 H 0.09 0.79 0.26 -0.55 8.40 8.99 3hfqB1 ASP 158 HA -0.00 0.21 0.80 -0.75 4.63 4.89 3hfqB1 ASP 158 HB2 0.10 0.07 -0.09 -0.04 2.71 2.74 3hfqB1 ASP 158 HB3 0.12 -0.07 0.15 -0.04 2.70 2.87 3hfqB1 LEU 159 H 0.05 0.65 0.31 -0.55 8.37 8.82 3hfqB1 LEU 159 HA 0.07 0.10 0.43 -0.75 4.35 4.19 3hfqB1 LEU 159 HB2 0.13 0.18 0.15 -0.04 1.64 2.06 3hfqB1 LEU 159 HB3 0.06 0.02 0.15 -0.04 1.64 1.82 3hfqB1 LEU 159 HG 0.08 -0.15 -0.05 -0.04 1.64 1.48 3hfqB1 LEU 159 HD13 0.20 0.00 -0.04 -0.04 0.93 1.05 3hfqB1 LEU 159 HD23 0.15 -0.01 -0.28 -0.04 0.89 0.71 3hfqB1 GLY 160 H -0.01 0.02 -0.04 -0.55 8.43 7.85 3hfqB1 GLY 160 HA2 0.07 0.08 0.40 -0.51 4.01 4.04 3hfqB1 GLY 160 HA3 -0.16 0.35 0.30 -0.51 4.01 4.00 3hfqB1 SER 161 H 0.01 0.04 -0.37 -0.55 8.46 7.59 3hfqB1 SER 161 HA -0.03 0.36 0.65 -0.75 4.49 4.72 3hfqB1 SER 161 HB2 0.01 0.04 0.07 -0.04 3.95 4.04 3hfqB1 SER 161 HB3 0.03 -0.05 -0.28 -0.04 3.93 3.58 3hfqB1 ASP 162 H 0.03 0.21 -0.27 -0.55 8.40 7.82 3hfqB1 ASP 162 HA 0.05 0.00 0.34 -0.75 4.63 4.27 3hfqB1 ASP 162 HB2 -0.02 0.24 0.00 -0.04 2.71 2.89 3hfqB1 ASP 162 HB3 0.00 0.05 0.22 -0.04 2.70 2.93 3hfqB1 LYS 163 H 0.02 0.30 0.04 -0.55 8.42 8.22 3hfqB1 LYS 163 HA -0.11 0.38 1.10 -0.75 4.32 4.94 3hfqB1 LYS 163 HB2 0.05 -0.13 -0.07 -0.04 1.87 1.68 3hfqB1 LYS 163 HB3 -0.37 -0.03 -0.11 -0.04 1.79 1.23 3hfqB1 LYS 163 HG2 -0.16 0.04 -0.14 -0.04 1.46 1.16 3hfqB1 LYS 163 HG3 -0.06 0.20 -0.41 -0.04 1.46 1.15 3hfqB1 LYS 163 HD2 0.06 -0.03 -0.08 -0.04 1.69 1.61 3hfqB1 LYS 163 HD3 -0.26 -0.05 -0.11 -0.04 1.68 1.22 3hfqB1 LYS 163 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3hfqB1 LYS 163 HE3 -0.10 -0.02 -0.10 -0.04 2.99 2.73 3hfqB1 VAL 164 H -0.16 0.65 0.26 -0.55 8.24 8.43 3hfqB1 VAL 164 HA 0.03 0.20 0.99 -0.75 4.13 4.60 3hfqB1 VAL 164 HB -0.16 -0.08 0.06 -0.04 2.12 1.91 3hfqB1 VAL 164 HG13 -0.11 0.01 -0.27 -0.04 0.97 0.55 3hfqB1 VAL 164 HG23 -0.20 -0.00 -0.30 -0.04 0.95 0.41 3hfqB1 TYR 165 H 0.33 0.78 0.30 -0.55 8.29 9.15 3hfqB1 TYR 165 HA -0.02 0.21 0.96 -0.75 4.56 4.95 3hfqB1 TYR 165 HB2 0.19 -0.00 0.11 -0.04 3.06 3.31 3hfqB1 TYR 165 HB3 -0.30 0.00 0.00 -0.04 2.98 2.65 3hfqB1 TYR 165 HD2 -0.05 0.05 -0.07 -0.04 7.15 7.04 3hfqB1 TYR 165 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 3hfqB1 VAL 166 H -0.03 0.58 0.39 -0.55 8.24 8.63 3hfqB1 VAL 166 HA 0.16 0.26 0.91 -0.75 4.13 4.70 3hfqB1 VAL 166 HB 0.04 0.02 0.18 -0.04 2.12 2.32 3hfqB1 VAL 166 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.82 3hfqB1 VAL 166 HG23 0.24 -0.01 -0.28 -0.04 0.95 0.85 3hfqB1 TYR 167 H 0.22 0.74 0.26 -0.55 8.29 8.96 3hfqB1 TYR 167 HA 0.06 0.15 0.99 -0.75 4.56 5.02 3hfqB1 TYR 167 HB2 0.01 0.01 -0.03 -0.04 3.06 3.01 3hfqB1 TYR 167 HB3 0.02 0.03 -0.12 -0.04 2.98 2.88 3hfqB1 TYR 167 HD2 0.06 -0.01 -0.41 -0.04 7.15 6.76 3hfqB1 TYR 167 HE2 0.03 -0.00 -0.14 -0.04 6.85 6.71 3hfqB1 ASN 168 H 0.14 0.83 0.32 -0.55 8.53 9.28 3hfqB1 ASN 168 HA 0.06 0.08 0.73 -0.75 4.76 4.88 3hfqB1 ASN 168 HB2 0.06 0.02 0.11 -0.04 2.88 3.03 3hfqB1 ASN 168 HB3 0.04 0.02 0.01 -0.04 2.79 2.83 3hfqB1 ASN 168 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 3hfqB1 ASN 168 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 3hfqB1 VAL 169 H 0.05 0.25 0.17 -0.55 8.24 8.17 3hfqB1 VAL 169 HA 0.07 0.34 0.97 -0.75 4.13 4.76 3hfqB1 VAL 169 HB 0.09 0.04 0.02 -0.04 2.12 2.22 3hfqB1 VAL 169 HG13 0.18 0.04 -0.21 -0.04 0.97 0.94 3hfqB1 VAL 169 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 3hfqB1 SER 170 H 0.05 0.39 0.21 -0.55 8.46 8.57 3hfqB1 SER 170 HA 0.03 0.21 0.75 -0.75 4.49 4.73 3hfqB1 SER 170 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 3hfqB1 SER 170 HB3 0.03 0.11 0.02 -0.04 3.93 4.05 3hfqB1 ASP 171 H 0.02 0.17 0.16 -0.55 8.40 8.19 3hfqB1 ASP 171 HA 0.02 0.15 0.41 -0.75 4.63 4.45 3hfqB1 ASP 171 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 3hfqB1 ASP 171 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 3hfqB1 ALA 172 H 0.01 -0.02 -0.24 -0.55 8.40 7.61 3hfqB1 ALA 172 HA -0.00 0.20 0.48 -0.75 4.34 4.26 3hfqB1 ALA 172 HB3 0.00 -0.00 0.03 -0.04 1.41 1.39 3hfqB1 GLY 173 H 0.02 0.35 -0.71 -0.55 8.43 7.55 3hfqB1 GLY 173 HA2 0.03 0.03 0.15 -0.51 4.01 3.72 3hfqB1 GLY 173 HA3 -0.01 0.15 0.41 -0.51 4.01 4.05 3hfqB1 GLN 174 H 0.03 -0.04 -0.06 -0.55 8.47 7.85 3hfqB1 GLN 174 HA 0.01 0.23 0.85 -0.75 4.36 4.69 3hfqB1 GLN 174 HB2 0.02 -0.13 -0.02 -0.04 2.15 1.98 3hfqB1 GLN 174 HB3 0.01 0.09 -0.08 -0.04 2.02 2.00 3hfqB1 GLN 174 HG2 0.01 -0.06 -0.34 -0.04 2.40 1.97 3hfqB1 GLN 174 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.25 3hfqB1 GLN 174 HE21 -0.01 0.60 -0.06 -0.04 6.97 7.47 3hfqB1 GLN 174 HE22 -0.00 0.01 -0.26 -0.04 7.69 7.40 3hfqB1 LEU 175 H -0.02 0.16 0.08 -0.55 8.37 8.04 3hfqB1 LEU 175 HA 0.04 0.36 0.85 -0.75 4.35 4.85 3hfqB1 LEU 175 HB2 -0.24 -0.03 -0.01 -0.04 1.64 1.33 3hfqB1 LEU 175 HB3 -0.34 -0.02 -0.11 -0.04 1.64 1.12 3hfqB1 LEU 175 HG -0.06 0.01 -0.23 -0.04 1.64 1.31 3hfqB1 LEU 175 HD13 -0.33 0.00 -0.22 -0.04 0.93 0.33 3hfqB1 LEU 175 HD23 -0.02 0.01 -0.32 -0.04 0.89 0.52 3hfqB1 SER 176 H 0.20 0.52 0.23 -0.55 8.46 8.85 3hfqB1 SER 176 HA 0.16 0.09 0.76 -0.75 4.49 4.75 3hfqB1 SER 176 HB2 0.07 0.01 -0.22 -0.04 3.95 3.76 3hfqB1 SER 176 HB3 0.08 -0.03 0.05 -0.04 3.93 3.99 3hfqB1 GLU 177 H 0.18 0.13 0.10 -0.55 8.60 8.47 3hfqB1 GLU 177 HA -0.32 0.04 0.50 -0.75 4.29 3.75 3hfqB1 GLU 177 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3hfqB1 GLU 177 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 3hfqB1 GLU 177 HG2 -0.07 0.03 -0.27 -0.04 2.34 1.98 3hfqB1 GLU 177 HG3 -0.21 0.02 0.04 -0.04 2.34 2.15 3hfqB1 GLN 178 H -0.14 0.61 0.55 -0.55 8.47 8.95 3hfqB1 GLN 178 HA -0.02 0.14 0.93 -0.75 4.36 4.65 3hfqB1 GLN 178 HB2 0.00 -0.09 -0.05 -0.04 2.15 1.98 3hfqB1 GLN 178 HB3 -0.01 0.06 0.00 -0.04 2.02 2.02 3hfqB1 GLN 178 HG2 -0.01 -0.10 -0.10 -0.04 2.40 2.14 3hfqB1 GLN 178 HG3 -0.04 0.17 -0.18 -0.04 2.39 2.30 3hfqB1 GLN 178 HE21 -0.04 -0.08 -0.01 -0.04 6.97 6.80 3hfqB1 GLN 178 HE22 -0.06 0.42 -0.11 -0.04 7.69 7.90 3hfqB1 SER 179 H -0.08 0.27 0.44 -0.55 8.46 8.53 3hfqB1 SER 179 HA -0.05 0.09 0.51 -0.75 4.49 4.29 3hfqB1 SER 179 HB2 -0.03 -0.10 0.12 -0.04 3.95 3.89 3hfqB1 SER 179 HB3 -0.04 0.27 -0.18 -0.04 3.93 3.93 3hfqB1 VAL 180 H -0.07 0.26 0.15 -0.55 8.24 8.03 3hfqB1 VAL 180 HA -0.25 0.20 0.95 -0.75 4.13 4.28 3hfqB1 VAL 180 HB -0.17 -0.00 0.07 -0.04 2.12 1.98 3hfqB1 VAL 180 HG13 -0.73 0.01 -0.17 -0.04 0.97 0.04 3hfqB1 VAL 180 HG23 -0.10 -0.00 -0.22 -0.04 0.95 0.58 3hfqB1 LEU 181 H -0.13 0.69 0.28 -0.55 8.37 8.66 3hfqB1 LEU 181 HA -0.07 0.16 0.88 -0.75 4.35 4.56 3hfqB1 LEU 181 HB2 0.07 -0.04 0.01 -0.04 1.64 1.64 3hfqB1 LEU 181 HB3 -0.06 0.01 0.15 -0.04 1.64 1.70 3hfqB1 LEU 181 HG -0.14 0.04 -0.26 -0.04 1.64 1.24 3hfqB1 LEU 181 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 3hfqB1 LEU 181 HD23 -0.19 -0.03 -0.19 -0.04 0.89 0.43 3hfqB1 THR 182 H -0.09 0.21 0.12 -0.55 8.28 7.97 3hfqB1 THR 182 HA -0.12 0.39 0.95 -0.75 4.39 4.86 3hfqB1 THR 182 HB -0.08 -0.05 0.12 -0.04 4.32 4.27 3hfqB1 THR 182 HG23 -0.07 0.04 0.03 -0.04 1.22 1.18 3hfqB1 GLU 184 HA -0.04 -0.06 0.20 -0.75 4.29 3.64 3hfqB1 GLU 184 HB2 0.01 0.06 -0.04 -0.04 2.09 2.07 3hfqB1 GLU 184 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.98 3hfqB1 GLU 184 HG2 -0.09 -0.02 -0.00 -0.04 2.34 2.18 3hfqB1 GLU 184 HG3 0.13 -0.12 -0.06 -0.04 2.34 2.25 3hfqB1 ALA 185 H -0.01 0.09 0.08 -0.55 8.40 8.02 3hfqB1 ALA 185 HA 0.01 0.03 0.47 -0.75 4.34 4.09 3hfqB1 ALA 185 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3hfqB1 GLY 186 H 0.04 0.12 0.22 -0.55 8.43 8.27 3hfqB1 GLY 186 HA2 0.04 -0.08 0.33 -0.51 4.01 3.80 3hfqB1 GLY 186 HA3 0.04 0.20 0.64 -0.51 4.01 4.38 3hfqB1 PHE 187 H 0.17 0.53 -0.14 -0.55 8.34 8.35 3hfqB1 PHE 187 HA -0.03 0.03 0.28 -0.75 4.62 4.15 3hfqB1 PHE 187 HB2 -0.04 0.25 0.08 -0.04 3.15 3.39 3hfqB1 PHE 187 HB3 -0.05 -0.07 0.10 -0.04 3.06 3.00 3hfqB1 PHE 187 HD2 -0.06 0.02 -0.20 -0.04 7.28 7.00 3hfqB1 PHE 187 HE2 -0.09 -0.02 -0.37 -0.04 7.38 6.85 3hfqB1 PHE 187 HZ -0.10 0.07 -0.22 -0.04 7.32 7.03 3hfqB1 GLY 188 H 0.14 0.08 -0.08 -0.55 8.43 8.03 3hfqB1 GLY 188 HA2 0.06 0.26 0.36 -0.51 4.01 4.17 3hfqB1 GLY 188 HA3 -0.03 -0.08 0.46 -0.51 4.01 3.85 3hfqB1 PRO 189 HA 0.12 0.18 0.36 -0.51 4.44 4.60 3hfqB1 PRO 189 HB2 0.05 0.02 -0.25 -0.04 2.28 2.06 3hfqB1 PRO 189 HB3 0.23 0.02 -0.15 -0.04 2.02 2.08 3hfqB1 PRO 189 HG2 0.07 0.04 -0.24 -0.04 2.03 1.86 3hfqB1 PRO 189 HG3 0.05 0.03 -0.21 -0.04 2.03 1.86 3hfqB1 PRO 189 HD2 0.12 0.10 0.23 -0.04 3.68 4.09 3hfqB1 PRO 189 HD3 0.34 0.11 0.05 -0.04 3.65 4.11 3hfqB1 ARG 190 H -0.03 0.55 0.31 -0.55 8.46 8.73 3hfqB1 ARG 190 HA -0.02 0.12 0.98 -0.75 4.34 4.67 3hfqB1 ARG 190 HB2 -0.16 -0.05 0.06 -0.04 1.90 1.71 3hfqB1 ARG 190 HB3 -0.19 -0.02 0.22 -0.04 1.80 1.77 3hfqB1 ARG 190 HG2 -0.75 0.03 -0.11 -0.04 1.67 0.80 3hfqB1 ARG 190 HG3 -0.75 -0.06 0.06 -0.04 1.67 0.89 3hfqB1 ARG 190 HD2 -0.24 -0.01 0.11 -0.04 3.22 3.04 3hfqB1 ARG 190 HD3 -0.35 0.16 0.14 -0.04 3.22 3.13 3hfqB1 HIS 191 H -0.05 0.22 0.30 -0.55 8.41 8.34 3hfqB1 HIS 191 HA -0.41 0.16 0.87 -0.75 4.63 4.49 3hfqB1 HIS 191 HB2 -0.06 0.06 0.16 -0.04 3.26 3.39 3hfqB1 HIS 191 HB3 -0.07 0.04 0.16 -0.04 3.20 3.29 3hfqB1 HIS 191 HD2 0.17 -0.10 0.15 -0.04 6.97 7.14 3hfqB1 HIS 191 HE1 0.15 0.14 0.13 -0.04 7.75 8.13 3hfqB1 LEU 192 H -0.92 0.28 0.23 -0.55 8.37 7.41 3hfqB1 LEU 192 HA -0.17 0.32 0.91 -0.75 4.35 4.65 3hfqB1 LEU 192 HB2 -0.38 -0.02 -0.11 -0.04 1.64 1.09 3hfqB1 LEU 192 HB3 -0.38 -0.03 -0.26 -0.04 1.64 0.93 3hfqB1 LEU 192 HG -0.89 -0.04 -0.18 -0.04 1.64 0.49 3hfqB1 LEU 192 HD13 -0.21 0.01 -0.45 -0.04 0.93 0.24 3hfqB1 LEU 192 HD23 -0.34 -0.01 -0.27 -0.04 0.89 0.23 3hfqB1 VAL 193 H -0.11 0.37 0.26 -0.55 8.24 8.21 3hfqB1 VAL 193 HA 0.12 0.13 0.68 -0.75 4.13 4.30 3hfqB1 VAL 193 HB 0.12 0.17 -0.11 -0.04 2.12 2.26 3hfqB1 VAL 193 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 3hfqB1 VAL 193 HG23 0.18 0.01 0.01 -0.04 0.95 1.12 3hfqB1 PHE 194 H 0.32 0.18 0.14 -0.55 8.34 8.43 3hfqB1 PHE 194 HA 0.05 0.18 1.00 -0.75 4.62 5.09 3hfqB1 PHE 194 HB2 0.05 -0.01 0.11 -0.04 3.15 3.26 3hfqB1 PHE 194 HB3 0.03 0.12 0.05 -0.04 3.06 3.22 3hfqB1 PHE 194 HD2 -0.00 0.07 -0.08 -0.04 7.28 7.22 3hfqB1 PHE 194 HE2 -0.32 0.02 -0.20 -0.04 7.38 6.83 3hfqB1 PHE 194 HZ -0.38 -0.01 -0.19 -0.04 7.32 6.70 3hfqB1 SER 195 H 0.26 0.60 0.28 -0.55 8.46 9.06 3hfqB1 SER 195 HA 0.26 0.17 0.48 -0.75 4.49 4.65 3hfqB1 SER 195 HB2 0.26 0.06 0.12 -0.04 3.95 4.34 3hfqB1 SER 195 HB3 0.41 0.08 0.06 -0.04 3.93 4.44 3hfqB1 PRO 196 HA 0.03 0.13 0.47 -0.51 4.44 4.56 3hfqB1 PRO 196 HB2 -0.09 0.01 0.03 -0.04 2.28 2.18 3hfqB1 PRO 196 HB3 -0.16 0.14 0.17 -0.04 2.02 2.13 3hfqB1 PRO 196 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.97 3hfqB1 PRO 196 HG3 -0.10 0.15 -0.20 -0.04 2.03 1.84 3hfqB1 PRO 196 HD2 0.10 0.05 0.23 -0.04 3.68 4.02 3hfqB1 PRO 196 HD3 0.05 0.22 0.14 -0.04 3.65 4.02 3hfqB1 ASP 197 H 0.08 0.09 -0.17 -0.55 8.40 7.86 3hfqB1 ASP 197 HA 0.03 0.19 0.59 -0.75 4.63 4.69 3hfqB1 ASP 197 HB2 0.03 0.03 0.14 -0.04 2.71 2.88 3hfqB1 ASP 197 HB3 0.05 0.05 0.07 -0.04 2.70 2.82 3hfqB1 GLY 198 H 0.11 0.36 -0.63 -0.55 8.43 7.72 3hfqB1 GLY 198 HA2 0.13 0.10 0.29 -0.51 4.01 4.02 3hfqB1 GLY 198 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 3hfqB1 GLN 199 H 0.04 -0.01 -0.39 -0.55 8.47 7.57 3hfqB1 GLN 199 HA -0.05 0.26 0.71 -0.75 4.36 4.52 3hfqB1 GLN 199 HB2 -0.29 -0.05 0.02 -0.04 2.15 1.79 3hfqB1 GLN 199 HB3 -0.56 0.01 0.08 -0.04 2.02 1.50 3hfqB1 GLN 199 HG2 -0.11 0.02 0.01 -0.04 2.40 2.28 3hfqB1 GLN 199 HG3 -0.05 0.10 -0.07 -0.04 2.39 2.32 3hfqB1 GLN 199 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 3hfqB1 GLN 199 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.60 3hfqB1 TYR 200 H 0.15 -0.00 -0.02 -0.55 8.29 7.86 3hfqB1 TYR 200 HA -0.05 0.33 1.12 -0.75 4.56 5.21 3hfqB1 TYR 200 HB2 -0.10 -0.11 0.00 -0.04 3.06 2.81 3hfqB1 TYR 200 HB3 -0.51 0.11 0.07 -0.04 2.98 2.60 3hfqB1 TYR 200 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.05 3hfqB1 TYR 200 HE2 0.04 0.04 -0.12 -0.04 6.85 6.77 3hfqB1 ALA 201 H -0.31 0.61 0.32 -0.55 8.40 8.48 3hfqB1 ALA 201 HA -0.55 0.26 0.86 -0.75 4.34 4.15 3hfqB1 ALA 201 HB3 -0.80 -0.01 -0.18 -0.04 1.41 0.38 3hfqB1 PHE 202 H -0.18 0.65 0.28 -0.55 8.34 8.54 3hfqB1 PHE 202 HA -0.15 0.25 0.99 -0.75 4.62 4.95 3hfqB1 PHE 202 HB2 -0.08 -0.02 0.05 -0.04 3.15 3.06 3hfqB1 PHE 202 HB3 -0.12 0.01 -0.10 -0.04 3.06 2.81 3hfqB1 PHE 202 HD2 -0.08 0.05 -0.17 -0.04 7.28 7.04 3hfqB1 PHE 202 HE2 -0.07 0.10 -0.16 -0.04 7.38 7.21 3hfqB1 PHE 202 HZ -0.14 0.00 -0.12 -0.04 7.32 7.02 3hfqB1 LEU 203 H -0.09 0.71 0.23 -0.55 8.37 8.67 3hfqB1 LEU 203 HA -0.12 0.20 0.95 -0.75 4.35 4.63 3hfqB1 LEU 203 HB2 -0.26 0.01 -0.06 -0.04 1.64 1.30 3hfqB1 LEU 203 HB3 -0.05 -0.08 0.02 -0.04 1.64 1.48 3hfqB1 LEU 203 HG -0.33 -0.04 -0.23 -0.04 1.64 1.01 3hfqB1 LEU 203 HD13 -0.18 -0.01 -0.24 -0.04 0.93 0.46 3hfqB1 LEU 203 HD23 -0.08 0.04 -0.26 -0.04 0.89 0.55 3hfqB1 ALA 204 H -0.03 0.70 0.33 -0.55 8.40 8.86 3hfqB1 ALA 204 HA -0.02 0.16 0.71 -0.75 4.34 4.43 3hfqB1 ALA 204 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 3hfqB1 GLY 205 H -0.28 0.90 0.31 -0.55 8.43 8.81 3hfqB1 GLY 205 HA2 -0.54 0.09 0.53 -0.51 4.01 3.58 3hfqB1 GLY 205 HA3 -1.60 0.00 0.20 -0.51 4.01 2.10 3hfqB1 GLU 206 H -0.20 0.48 0.18 -0.55 8.60 8.52 3hfqB1 GLU 206 HA -0.15 -0.04 0.54 -0.75 4.29 3.88 3hfqB1 GLU 206 HB2 -0.12 0.08 0.16 -0.04 2.09 2.17 3hfqB1 GLU 206 HB3 -0.07 0.06 0.23 -0.04 1.99 2.17 3hfqB1 GLU 206 HG2 -0.03 -0.02 -0.29 -0.04 2.34 1.95 3hfqB1 GLU 206 HG3 -0.07 0.03 0.02 -0.04 2.34 2.29 3hfqB1 LEU 207 H -0.12 0.23 0.15 -0.55 8.37 8.09 3hfqB1 LEU 207 HA -0.05 0.08 0.52 -0.75 4.35 4.14 3hfqB1 LEU 207 HB2 -0.05 0.19 -0.11 -0.04 1.64 1.64 3hfqB1 LEU 207 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 3hfqB1 LEU 207 HG 0.01 0.01 0.11 -0.04 1.64 1.73 3hfqB1 LEU 207 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.86 3hfqB1 LEU 207 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 3hfqB1 SER 208 H -0.26 0.24 -0.20 -0.55 8.46 7.70 3hfqB1 SER 208 HA -0.08 0.19 0.77 -0.75 4.49 4.62 3hfqB1 SER 208 HB2 -0.07 -0.05 0.01 -0.04 3.95 3.80 3hfqB1 SER 208 HB3 -0.08 0.12 -0.07 -0.04 3.93 3.86 3hfqB1 SER 209 H -0.20 0.26 -0.27 -0.55 8.46 7.72 3hfqB1 SER 209 HA -0.14 -0.01 0.37 -0.75 4.49 3.96 3hfqB1 SER 209 HB2 -0.08 0.21 -0.15 -0.04 3.95 3.89 3hfqB1 SER 209 HB3 -0.09 -0.22 0.13 -0.04 3.93 3.71 3hfqB1 GLN 210 H -0.28 0.34 0.12 -0.55 8.47 8.10 3hfqB1 GLN 210 HA -0.05 0.19 0.97 -0.75 4.36 4.71 3hfqB1 GLN 210 HB2 -0.12 -0.08 -0.14 -0.04 2.15 1.77 3hfqB1 GLN 210 HB3 0.09 -0.01 -0.03 -0.04 2.02 2.03 3hfqB1 GLN 210 HG2 -0.00 -0.03 -0.23 -0.04 2.40 2.09 3hfqB1 GLN 210 HG3 -0.07 0.25 -0.62 -0.04 2.39 1.91 3hfqB1 GLN 210 HE21 0.06 -0.02 -0.12 -0.04 6.97 6.84 3hfqB1 GLN 210 HE22 0.03 -0.03 -0.19 -0.04 7.69 7.46 3hfqB1 ILE 211 H -0.03 0.60 0.26 -0.55 8.25 8.53 3hfqB1 ILE 211 HA 0.04 0.31 0.90 -0.75 4.18 4.68 3hfqB1 ILE 211 HB -0.28 -0.05 -0.05 -0.04 1.89 1.47 3hfqB1 ILE 211 HG12 -0.06 0.02 -0.21 -0.04 1.49 1.19 3hfqB1 ILE 211 HG13 -0.11 -0.04 -0.53 -0.04 1.21 0.49 3hfqB1 ILE 211 HG23 -0.06 -0.01 -0.38 -0.04 0.93 0.44 3hfqB1 ILE 211 HD13 -0.34 -0.01 -0.27 -0.04 0.88 0.23 3hfqB1 ALA 212 H 0.13 0.62 0.25 -0.55 8.40 8.85 3hfqB1 ALA 212 HA -0.06 0.24 1.14 -0.75 4.34 4.91 3hfqB1 ALA 212 HB3 -0.27 -0.01 0.01 -0.04 1.41 1.11 3hfqB1 SER 213 H -0.12 0.59 0.31 -0.55 8.46 8.70 3hfqB1 SER 213 HA -0.16 0.16 0.86 -0.75 4.49 4.59 3hfqB1 SER 213 HB2 -0.21 -0.18 0.15 -0.04 3.95 3.67 3hfqB1 SER 213 HB3 -0.16 0.10 0.03 -0.04 3.93 3.86 3hfqB1 LEU 214 H -0.33 0.70 0.41 -0.55 8.37 8.60 3hfqB1 LEU 214 HA -0.08 0.18 1.09 -0.75 4.35 4.79 3hfqB1 LEU 214 HB2 -0.21 -0.05 -0.05 -0.04 1.64 1.28 3hfqB1 LEU 214 HB3 -0.02 -0.03 -0.14 -0.04 1.64 1.41 3hfqB1 LEU 214 HG -0.32 0.08 -0.35 -0.04 1.64 1.01 3hfqB1 LEU 214 HD13 -0.77 -0.02 -0.25 -0.04 0.93 -0.15 3hfqB1 LEU 214 HD23 -0.25 0.01 -0.30 -0.04 0.89 0.31 3hfqB1 LYS 215 H 0.07 0.69 0.34 -0.55 8.42 8.96 3hfqB1 LYS 215 HA 0.04 0.22 0.95 -0.75 4.32 4.77 3hfqB1 LYS 215 HB2 0.07 -0.01 0.05 -0.04 1.87 1.94 3hfqB1 LYS 215 HB3 0.02 -0.04 0.15 -0.04 1.79 1.89 3hfqB1 LYS 215 HG2 -0.04 -0.06 -0.05 -0.04 1.46 1.27 3hfqB1 LYS 215 HG3 -0.08 0.04 -0.23 -0.04 1.46 1.15 3hfqB1 LYS 215 HD2 -0.39 0.18 0.15 -0.04 1.69 1.59 3hfqB1 LYS 215 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 3hfqB1 LYS 215 HE2 -0.38 -0.07 0.01 -0.04 2.99 2.50 3hfqB1 LYS 215 HE3 -0.13 -0.08 -0.01 -0.04 2.99 2.73 3hfqB1 TYR 216 H 0.08 0.67 0.20 -0.55 8.29 8.69 3hfqB1 TYR 216 HA -0.22 0.27 0.88 -0.75 4.56 4.73 3hfqB1 TYR 216 HB2 0.20 -0.08 -0.26 -0.04 3.06 2.88 3hfqB1 TYR 216 HB3 0.10 0.11 -0.13 -0.04 2.98 3.01 3hfqB1 TYR 216 HD2 -0.87 0.14 -0.24 -0.04 7.15 6.13 3hfqB1 TYR 216 HE2 -0.34 -0.01 -0.28 -0.04 6.85 6.18 3hfqB1 ASP 217 H -0.66 0.64 0.21 -0.55 8.40 8.05 3hfqB1 ASP 217 HA -0.29 0.17 0.88 -0.75 4.63 4.64 3hfqB1 ASP 217 HB2 -0.20 0.12 -0.04 -0.04 2.71 2.55 3hfqB1 ASP 217 HB3 -0.30 -0.05 0.15 -0.04 2.70 2.46 3hfqB1 THR 218 H -0.29 0.28 0.10 -0.55 8.28 7.83 3hfqB1 THR 218 HA -0.44 0.08 0.39 -0.75 4.39 3.66 3hfqB1 THR 218 HB -0.08 0.08 0.06 -0.04 4.32 4.34 3hfqB1 THR 218 HG23 -0.10 0.01 -0.03 -0.04 1.22 1.06 3hfqB1 GLN 219 H -0.19 0.03 -0.23 -0.55 8.47 7.53 3hfqB1 GLN 219 HA -0.10 0.17 0.51 -0.75 4.36 4.19 3hfqB1 GLN 219 HB2 -0.09 -0.02 0.06 -0.04 2.15 2.06 3hfqB1 GLN 219 HB3 -0.11 -0.03 0.01 -0.04 2.02 1.86 3hfqB1 GLN 219 HG2 -0.07 0.04 -0.10 -0.04 2.40 2.22 3hfqB1 GLN 219 HG3 -0.06 0.03 0.05 -0.04 2.39 2.37 3hfqB1 GLN 219 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 3hfqB1 GLN 219 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.57 3hfqB1 THR 220 H -0.21 0.02 -0.18 -0.55 8.28 7.36 3hfqB1 THR 220 HA -0.10 0.25 0.79 -0.75 4.39 4.58 3hfqB1 THR 220 HB -0.11 0.06 0.04 -0.04 4.32 4.28 3hfqB1 THR 220 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.00 3hfqB1 GLY 221 H -0.31 0.19 -0.21 -0.55 8.43 7.55 3hfqB1 GLY 221 HA2 -0.29 -0.03 0.21 -0.51 4.01 3.39 3hfqB1 GLY 221 HA3 -0.08 0.04 0.27 -0.51 4.01 3.73 3hfqB1 ALA 222 H -0.43 0.14 -0.11 -0.55 8.40 7.45 3hfqB1 ALA 222 HA -0.12 0.17 0.74 -0.75 4.34 4.38 3hfqB1 ALA 222 HB3 -0.09 0.03 -0.10 -0.04 1.41 1.21 3hfqB1 PHE 223 H 0.12 0.17 0.10 -0.55 8.34 8.18 3hfqB1 PHE 223 HA 0.02 0.44 1.07 -0.75 4.62 5.40 3hfqB1 PHE 223 HB2 -0.03 -0.03 -0.11 -0.04 3.15 2.94 3hfqB1 PHE 223 HB3 -0.04 -0.05 -0.09 -0.04 3.06 2.83 3hfqB1 PHE 223 HD2 0.04 0.03 -0.33 -0.04 7.28 6.97 3hfqB1 PHE 223 HE2 -0.09 0.01 -0.31 -0.04 7.38 6.96 3hfqB1 PHE 223 HZ -0.01 -0.01 -0.25 -0.04 7.32 7.01 3hfqB1 THR 224 H 0.16 0.33 0.21 -0.55 8.28 8.44 3hfqB1 THR 224 HA 0.00 0.07 0.53 -0.75 4.39 4.24 3hfqB1 THR 224 HB 0.00 0.08 -0.07 -0.04 4.32 4.29 3hfqB1 THR 224 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 3hfqB1 GLN 225 H -0.06 0.15 0.13 -0.55 8.47 8.14 3hfqB1 GLN 225 HA -0.10 0.12 0.68 -0.75 4.36 4.30 3hfqB1 GLN 225 HB2 -0.17 -0.00 0.04 -0.04 2.15 1.98 3hfqB1 GLN 225 HB3 -0.10 0.00 0.10 -0.04 2.02 1.99 3hfqB1 GLN 225 HG2 -0.10 -0.03 -0.33 -0.04 2.40 1.90 3hfqB1 GLN 225 HG3 -0.16 0.07 0.05 -0.04 2.39 2.32 3hfqB1 GLN 225 HE21 -0.28 0.05 -0.10 -0.04 6.97 6.60 3hfqB1 GLN 225 HE22 -0.30 -0.04 -0.10 -0.04 7.69 7.21 3hfqB1 LEU 226 H -0.11 0.81 0.48 -0.55 8.37 9.01 3hfqB1 LEU 226 HA -0.02 0.14 0.80 -0.75 4.35 4.51 3hfqB1 LEU 226 HB2 -0.16 0.00 -0.02 -0.04 1.64 1.42 3hfqB1 LEU 226 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.46 3hfqB1 LEU 226 HG 0.02 -0.03 -0.12 -0.04 1.64 1.47 3hfqB1 LEU 226 HD13 0.19 0.04 -0.16 -0.04 0.93 0.96 3hfqB1 LEU 226 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 3hfqB1 GLY 227 H -0.17 0.32 0.35 -0.55 8.43 8.39 3hfqB1 GLY 227 HA2 -0.06 0.13 0.48 -0.51 4.01 4.05 3hfqB1 GLY 227 HA3 -0.24 0.02 0.36 -0.51 4.01 3.64 3hfqB1 ILE 228 H -0.03 0.29 0.21 -0.55 8.25 8.18 3hfqB1 ILE 228 HA -0.04 0.28 0.96 -0.75 4.18 4.64 3hfqB1 ILE 228 HB -0.04 0.02 -0.19 -0.04 1.89 1.63 3hfqB1 ILE 228 HG12 0.07 0.01 -0.25 -0.04 1.49 1.27 3hfqB1 ILE 228 HG13 0.12 0.05 -0.12 -0.04 1.21 1.21 3hfqB1 ILE 228 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.86 3hfqB1 ILE 228 HD13 0.17 -0.00 -0.14 -0.04 0.88 0.87 3hfqB1 VAL 229 H -0.04 0.55 0.34 -0.55 8.24 8.54 3hfqB1 VAL 229 HA 0.02 0.17 0.94 -0.75 4.13 4.50 3hfqB1 VAL 229 HB 0.08 0.05 0.09 -0.04 2.12 2.29 3hfqB1 VAL 229 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 3hfqB1 VAL 229 HG23 -0.32 0.01 -0.14 -0.04 0.95 0.46 3hfqB1 LYS 230 H 0.04 0.10 0.18 -0.55 8.42 8.19 3hfqB1 LYS 230 HA -0.01 0.29 0.84 -0.75 4.32 4.69 3hfqB1 LYS 230 HB2 0.01 -0.08 0.13 -0.04 1.87 1.90 3hfqB1 LYS 230 HB3 -0.02 0.07 0.14 -0.04 1.79 1.94 3hfqB1 LYS 230 HG2 0.01 -0.11 0.03 -0.04 1.46 1.35 3hfqB1 LYS 230 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3hfqB1 LYS 230 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.58 3hfqB1 LYS 230 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 3hfqB1 LYS 230 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.86 3hfqB1 LYS 230 HE3 -0.04 0.21 0.17 -0.04 2.99 3.28 3hfqB1 THR 231 H -0.02 0.70 0.20 -0.55 8.28 8.61 3hfqB1 THR 231 HA 0.27 0.13 0.63 -0.75 4.39 4.68 3hfqB1 THR 231 HB 0.07 -0.06 -0.07 -0.04 4.32 4.22 3hfqB1 THR 231 HG23 -0.01 0.00 -0.40 -0.04 1.22 0.78 3hfqB1 ILE 232 H -0.07 0.23 -0.08 -0.55 8.25 7.78 3hfqB1 ILE 232 HA -0.33 0.14 0.65 -0.75 4.18 3.88 3hfqB1 ILE 232 HB -0.68 0.02 0.03 -0.04 1.89 1.22 3hfqB1 ILE 232 HG12 -0.11 -0.07 -0.03 -0.04 1.49 1.23 3hfqB1 ILE 232 HG13 -0.12 0.11 -0.30 -0.04 1.21 0.86 3hfqB1 ILE 232 HG23 -0.26 -0.03 -0.28 -0.04 0.93 0.32 3hfqB1 ILE 232 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3hfqB1 PRO 233 HA -0.08 0.06 0.45 -0.51 4.44 4.35 3hfqB1 PRO 233 HB2 -0.07 -0.07 0.10 -0.04 2.28 2.20 3hfqB1 PRO 233 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 3hfqB1 PRO 233 HG2 -0.12 0.06 0.05 -0.04 2.03 1.98 3hfqB1 PRO 233 HG3 -0.12 0.07 0.03 -0.04 2.03 1.98 3hfqB1 PRO 233 HD2 -1.07 0.10 0.16 -0.04 3.68 2.83 3hfqB1 PRO 233 HD3 -0.67 0.16 0.13 -0.04 3.65 3.22 3hfqB1 ALA 234 H -0.03 0.14 0.20 -0.55 8.40 8.17 3hfqB1 ALA 234 HA -0.01 0.18 0.39 -0.75 4.34 4.15 3hfqB1 ALA 234 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3hfqB1 ASP 235 H 0.00 -0.14 -0.72 -0.55 8.40 6.99 3hfqB1 ASP 235 HA 0.01 0.13 0.44 -0.75 4.63 4.46 3hfqB1 ASP 235 HB2 0.02 -0.08 0.01 -0.04 2.71 2.62 3hfqB1 ASP 235 HB3 0.05 0.00 -0.10 -0.04 2.70 2.62 3hfqB1 TYR 236 H 0.09 0.38 -0.23 -0.55 8.29 7.98 3hfqB1 TYR 236 HA -0.00 -0.07 0.46 -0.75 4.56 4.19 3hfqB1 TYR 236 HB2 -0.19 -0.08 0.09 -0.04 3.06 2.84 3hfqB1 TYR 236 HB3 -0.14 0.12 0.03 -0.04 2.98 2.95 3hfqB1 TYR 236 HD2 0.04 0.05 -0.14 -0.04 7.15 7.07 3hfqB1 TYR 236 HE2 0.14 0.12 -0.21 -0.04 6.85 6.86 3hfqB1 THR 237 H -0.33 0.01 0.21 -0.55 8.28 7.63 3hfqB1 THR 237 HA -0.08 0.31 0.92 -0.75 4.39 4.77 3hfqB1 THR 237 HB -0.07 -0.02 0.09 -0.04 4.32 4.28 3hfqB1 THR 237 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.10 3hfqB1 ALA 238 H -0.85 -0.07 0.01 -0.55 8.40 6.94 3hfqB1 ALA 238 HA -0.10 0.10 0.52 -0.75 4.34 4.10 3hfqB1 ALA 238 HB3 -0.27 -0.02 0.07 -0.04 1.41 1.14 3hfqB1 HIS 239 H 0.16 0.03 0.12 -0.55 8.41 8.18 3hfqB1 HIS 239 HA 0.06 0.13 0.36 -0.75 4.63 4.43 3hfqB1 HIS 239 HB2 0.08 0.01 0.12 -0.04 3.26 3.43 3hfqB1 HIS 239 HB3 0.14 -0.07 0.10 -0.04 3.20 3.33 3hfqB1 HIS 239 HD2 0.21 -0.09 -0.26 -0.04 6.97 6.79 3hfqB1 HIS 239 HE1 0.07 0.02 -0.07 -0.04 7.75 7.73 3hfqB1 ASN 240 H -0.59 0.30 0.18 -0.55 8.53 7.87 3hfqB1 ASN 240 HA -0.21 0.27 0.65 -0.75 4.76 4.72 3hfqB1 ASN 240 HB2 0.11 0.08 -0.27 -0.04 2.88 2.76 3hfqB1 ASN 240 HB3 -0.07 0.09 -0.07 -0.04 2.79 2.70 3hfqB1 ASN 240 HD21 -0.09 -0.07 -0.24 -0.04 7.03 6.60 3hfqB1 ASN 240 HD22 -0.11 0.09 -0.27 -0.04 7.74 7.42 3hfqB1 GLY 241 H -0.25 0.39 0.24 -0.55 8.43 8.26 3hfqB1 GLY 241 HA2 -0.16 0.48 1.00 -0.51 4.01 4.82 3hfqB1 GLY 241 HA3 -0.12 -0.03 0.37 -0.51 4.01 3.72 3hfqB1 ALA 242 H -0.13 0.33 0.28 -0.55 8.40 8.34 3hfqB1 ALA 242 HA -0.06 0.13 0.64 -0.75 4.34 4.29 3hfqB1 ALA 242 HB3 -0.09 -0.02 -0.05 -0.04 1.41 1.21 3hfqB1 ALA 243 H 0.01 0.40 0.26 -0.55 8.40 8.52 3hfqB1 ALA 243 HA -0.13 0.19 1.04 -0.75 4.34 4.69 3hfqB1 ALA 243 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 3hfqB1 ALA 244 H 0.18 0.10 0.19 -0.55 8.40 8.32 3hfqB1 ALA 244 HA 0.14 0.19 0.80 -0.75 4.34 4.72 3hfqB1 ALA 244 HB3 0.19 0.04 0.13 -0.04 1.41 1.73 3hfqB1 ILE 245 H 0.17 0.28 0.20 -0.55 8.25 8.35 3hfqB1 ILE 245 HA 0.28 0.34 0.98 -0.75 4.18 5.03 3hfqB1 ILE 245 HB 0.10 -0.01 -0.22 -0.04 1.89 1.72 3hfqB1 ILE 245 HG12 0.12 -0.03 -0.23 -0.04 1.49 1.30 3hfqB1 ILE 245 HG13 0.13 0.15 -0.01 -0.04 1.21 1.44 3hfqB1 ILE 245 HG23 0.09 0.00 -0.17 -0.04 0.93 0.80 3hfqB1 ILE 245 HD13 0.05 0.01 -0.29 -0.04 0.88 0.61 3hfqB1 ARG 246 H 0.32 0.68 0.33 -0.55 8.46 9.24 3hfqB1 ARG 246 HA 0.11 0.19 0.92 -0.75 4.34 4.81 3hfqB1 ARG 246 HB2 0.24 -0.06 -0.06 -0.04 1.90 1.98 3hfqB1 ARG 246 HB3 0.06 0.00 0.04 -0.04 1.80 1.86 3hfqB1 ARG 246 HG2 -0.59 -0.10 -0.46 -0.04 1.67 0.47 3hfqB1 ARG 246 HG3 -0.65 -0.07 -0.15 -0.04 1.67 0.75 3hfqB1 ARG 246 HD2 -0.04 -0.05 0.12 -0.04 3.22 3.21 3hfqB1 ARG 246 HD3 -0.02 0.23 0.07 -0.04 3.22 3.46 3hfqB1 LEU 247 H 0.15 0.26 0.18 -0.55 8.37 8.41 3hfqB1 LEU 247 HA 0.18 0.26 1.03 -0.75 4.35 5.07 3hfqB1 LEU 247 HB2 0.16 -0.07 -0.09 -0.04 1.64 1.59 3hfqB1 LEU 247 HB3 0.14 0.08 -0.05 -0.04 1.64 1.77 3hfqB1 LEU 247 HG 0.01 -0.04 -0.21 -0.04 1.64 1.35 3hfqB1 LEU 247 HD13 0.21 0.06 -0.16 -0.04 0.93 1.00 3hfqB1 LEU 247 HD23 -0.07 0.02 -0.22 -0.04 0.89 0.59 3hfqB1 SER 248 H 0.26 0.58 0.26 -0.55 8.46 9.02 3hfqB1 SER 248 HA 0.17 0.09 0.48 -0.75 4.49 4.48 3hfqB1 SER 248 HB2 0.22 -0.01 0.14 -0.04 3.95 4.26 3hfqB1 SER 248 HB3 0.38 0.13 0.13 -0.04 3.93 4.53 3hfqB1 HIS 249 H 0.19 0.18 0.21 -0.55 8.41 8.44 3hfqB1 HIS 249 HA 0.05 0.15 0.43 -0.75 4.63 4.50 3hfqB1 HIS 249 HB2 0.03 0.05 0.18 -0.04 3.26 3.48 3hfqB1 HIS 249 HB3 0.03 -0.03 0.11 -0.04 3.20 3.27 3hfqB1 HIS 249 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.85 3hfqB1 HIS 249 HE1 0.03 0.01 0.05 -0.04 7.75 7.79 3hfqB1 ASP 250 H 0.06 0.04 -0.19 -0.55 8.40 7.77 3hfqB1 ASP 250 HA -0.17 0.17 0.54 -0.75 4.63 4.42 3hfqB1 ASP 250 HB2 -0.35 0.05 0.13 -0.04 2.71 2.50 3hfqB1 ASP 250 HB3 -0.01 0.03 0.09 -0.04 2.70 2.76 3hfqB1 GLY 251 H -0.05 0.45 -0.54 -0.55 8.43 7.75 3hfqB1 GLY 251 HA2 -0.00 0.10 0.25 -0.51 4.01 3.85 3hfqB1 GLY 251 HA3 -0.06 0.05 0.43 -0.51 4.01 3.93 3hfqB1 HIS 252 H -0.18 -0.04 -0.36 -0.55 8.41 7.28 3hfqB1 HIS 252 HA -0.29 0.25 0.65 -0.75 4.63 4.48 3hfqB1 HIS 252 HB2 -0.37 -0.05 0.00 -0.04 3.26 2.81 3hfqB1 HIS 252 HB3 -0.88 0.03 0.03 -0.04 3.20 2.33 3hfqB1 HIS 252 HD2 -0.12 0.07 -0.17 -0.04 6.97 6.71 3hfqB1 HIS 252 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 3hfqB1 PHE 253 H 0.07 -0.01 -0.00 -0.55 8.34 7.84 3hfqB1 PHE 253 HA -0.09 0.38 1.16 -0.75 4.62 5.32 3hfqB1 PHE 253 HB2 0.18 -0.12 0.04 -0.04 3.15 3.21 3hfqB1 PHE 253 HB3 -0.25 0.10 -0.04 -0.04 3.06 2.82 3hfqB1 PHE 253 HD2 0.03 -0.02 -0.13 -0.04 7.28 7.11 3hfqB1 PHE 253 HE2 0.04 0.04 -0.15 -0.04 7.38 7.26 3hfqB1 PHE 253 HZ 0.00 0.12 -0.15 -0.04 7.32 7.25 3hfqB1 LEU 254 H -0.09 0.75 0.31 -0.55 8.37 8.79 3hfqB1 LEU 254 HA 0.03 0.25 1.03 -0.75 4.35 4.91 3hfqB1 LEU 254 HB2 -0.41 -0.01 -0.15 -0.04 1.64 1.04 3hfqB1 LEU 254 HB3 -0.13 -0.07 -0.02 -0.04 1.64 1.38 3hfqB1 LEU 254 HG -0.03 0.05 -0.24 -0.04 1.64 1.37 3hfqB1 LEU 254 HD13 -0.19 0.05 -0.16 -0.04 0.93 0.59 3hfqB1 LEU 254 HD23 -0.44 -0.02 -0.23 -0.04 0.89 0.16 3hfqB1 TYR 255 H 0.34 0.77 0.37 -0.55 8.29 9.22 3hfqB1 TYR 255 HA 0.16 0.37 1.06 -0.75 4.56 5.40 3hfqB1 TYR 255 HB2 0.49 -0.09 -0.02 -0.04 3.06 3.40 3hfqB1 TYR 255 HB3 0.11 -0.01 -0.10 -0.04 2.98 2.93 3hfqB1 TYR 255 HD2 0.06 0.04 -0.25 -0.04 7.15 6.96 3hfqB1 TYR 255 HE2 0.04 0.01 -0.18 -0.04 6.85 6.69 3hfqB1 VAL 256 H 0.16 0.50 0.32 -0.55 8.24 8.66 3hfqB1 VAL 256 HA 0.37 0.36 0.93 -0.75 4.13 5.05 3hfqB1 VAL 256 HB 0.14 -0.02 -0.20 -0.04 2.12 2.00 3hfqB1 VAL 256 HG13 0.20 0.00 -0.13 -0.04 0.97 1.00 3hfqB1 VAL 256 HG23 0.08 0.05 -0.06 -0.04 0.95 0.99 3hfqB1 SER 257 H 0.26 0.43 0.27 -0.55 8.46 8.88 3hfqB1 SER 257 HA -0.07 0.28 1.13 -0.75 4.49 5.08 3hfqB1 SER 257 HB2 0.04 0.08 0.05 -0.04 3.95 4.08 3hfqB1 SER 257 HB3 0.04 -0.07 -0.08 -0.04 3.93 3.77 3hfqB1 ASN 258 H -0.02 0.56 0.32 -0.55 8.53 8.84 3hfqB1 ASN 258 HA -0.05 0.23 0.90 -0.75 4.76 5.08 3hfqB1 ASN 258 HB2 0.03 -0.14 0.08 -0.04 2.88 2.82 3hfqB1 ASN 258 HB3 -0.01 -0.09 -0.14 -0.04 2.79 2.50 3hfqB1 ASN 258 HD21 0.02 0.25 -0.14 -0.04 7.03 7.11 3hfqB1 ASN 258 HD22 0.04 -0.11 -0.21 -0.04 7.74 7.42 3hfqB1 ARG 259 H -0.18 0.71 0.14 -0.55 8.46 8.58 3hfqB1 ARG 259 HA -0.31 -0.04 0.80 -0.75 4.34 4.04 3hfqB1 ARG 259 HB2 -0.52 0.13 0.24 -0.04 1.90 1.71 3hfqB1 ARG 259 HB3 -1.99 -0.03 0.02 -0.04 1.80 -0.24 3hfqB1 ARG 259 HG2 -0.22 -0.22 -0.39 -0.04 1.67 0.79 3hfqB1 ARG 259 HG3 -0.16 0.11 -0.25 -0.04 1.67 1.32 3hfqB1 ARG 259 HD2 -0.18 -0.05 -0.05 -0.04 3.22 2.91 3hfqB1 ARG 259 HD3 0.02 0.00 -0.13 -0.04 3.22 3.07 3hfqB1 GLY 260 H -0.02 0.11 0.09 -0.55 8.43 8.07 3hfqB1 GLY 260 HA2 0.33 0.01 0.35 -0.51 4.01 4.19 3hfqB1 GLY 260 HA3 0.17 0.46 0.85 -0.51 4.01 4.98 3hfqB1 TYR 261 H 0.06 0.16 -0.26 -0.55 8.29 7.70 3hfqB1 TYR 261 HA -0.32 0.11 0.41 -0.75 4.56 4.00 3hfqB1 TYR 261 HB2 -0.44 0.07 -0.02 -0.04 3.06 2.63 3hfqB1 TYR 261 HB3 -0.22 -0.05 -0.10 -0.04 2.98 2.57 3hfqB1 TYR 261 HD2 -0.92 0.01 -0.09 -0.04 7.15 6.11 3hfqB1 TYR 261 HE2 -0.19 -0.01 -0.04 -0.04 6.85 6.56 3hfqB1 ASN 262 H -0.00 0.00 -0.28 -0.55 8.53 7.70 3hfqB1 ASN 262 HA -0.02 0.22 0.50 -0.75 4.76 4.72 3hfqB1 ASN 262 HB2 -0.06 0.19 -0.01 -0.04 2.88 2.96 3hfqB1 ASN 262 HB3 0.00 0.01 0.26 -0.04 2.79 3.02 3hfqB1 ASN 262 HD21 0.17 -0.08 0.07 -0.04 7.03 7.16 3hfqB1 ASN 262 HD22 0.05 0.08 -0.01 -0.04 7.74 7.82 3hfqB1 THR 263 H -0.02 0.22 0.18 -0.55 8.28 8.11 3hfqB1 THR 263 HA -0.05 0.16 0.81 -0.75 4.39 4.55 3hfqB1 THR 263 HB -0.05 -0.04 -0.09 -0.04 4.32 4.10 3hfqB1 THR 263 HG23 -0.26 0.01 -0.47 -0.04 1.22 0.46 3hfqB1 LEU 264 H -0.10 0.56 0.26 -0.55 8.37 8.55 3hfqB1 LEU 264 HA -0.19 0.26 0.89 -0.75 4.35 4.55 3hfqB1 LEU 264 HB2 -0.27 -0.03 0.04 -0.04 1.64 1.35 3hfqB1 LEU 264 HB3 -0.28 0.03 -0.11 -0.04 1.64 1.24 3hfqB1 LEU 264 HG -0.16 -0.01 -0.22 -0.04 1.64 1.21 3hfqB1 LEU 264 HD13 -0.45 -0.01 -0.24 -0.04 0.93 0.19 3hfqB1 LEU 264 HD23 -0.67 0.02 -0.20 -0.04 0.89 -0.01 3hfqB1 ALA 265 H -0.03 0.68 0.31 -0.55 8.40 8.81 3hfqB1 ALA 265 HA -0.15 0.23 1.04 -0.75 4.34 4.70 3hfqB1 ALA 265 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 3hfqB1 VAL 266 H -0.31 0.70 0.35 -0.55 8.24 8.44 3hfqB1 VAL 266 HA -0.30 0.34 1.08 -0.75 4.13 4.49 3hfqB1 VAL 266 HB -0.22 -0.14 0.06 -0.04 2.12 1.77 3hfqB1 VAL 266 HG13 -0.45 0.03 -0.21 -0.04 0.97 0.29 3hfqB1 VAL 266 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.63 3hfqB1 PHE 267 H -0.05 0.79 0.34 -0.55 8.34 8.87 3hfqB1 PHE 267 HA -0.07 0.23 1.08 -0.75 4.62 5.10 3hfqB1 PHE 267 HB2 -0.16 -0.04 -0.07 -0.04 3.15 2.84 3hfqB1 PHE 267 HB3 -0.10 -0.04 -0.20 -0.04 3.06 2.69 3hfqB1 PHE 267 HD2 -0.08 0.02 -0.44 -0.04 7.28 6.73 3hfqB1 PHE 267 HE2 -0.04 0.01 -0.20 -0.04 7.38 7.11 3hfqB1 PHE 267 HZ -0.05 0.15 -0.12 -0.04 7.32 7.26 3hfqB1 ALA 268 H 0.08 0.70 0.33 -0.55 8.40 8.96 3hfqB1 ALA 268 HA -0.02 0.22 0.82 -0.75 4.34 4.61 3hfqB1 ALA 268 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 3hfqB1 VAL 269 H -0.23 0.73 0.29 -0.55 8.24 8.48 3hfqB1 VAL 269 HA -0.11 0.15 0.73 -0.75 4.13 4.15 3hfqB1 VAL 269 HB -0.13 0.08 0.15 -0.04 2.12 2.18 3hfqB1 VAL 269 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.78 3hfqB1 VAL 269 HG23 -0.37 -0.02 -0.28 -0.04 0.95 0.24 3hfqB1 THR 270 H -0.02 0.68 0.18 -0.55 8.28 8.57 3hfqB1 THR 270 HA -0.05 0.18 0.52 -0.75 4.39 4.28 3hfqB1 THR 270 HB -0.02 -0.08 0.12 -0.04 4.32 4.31 3hfqB1 THR 270 HG23 0.01 0.08 -0.16 -0.04 1.22 1.11 3hfqB1 ALA 271 H -0.02 0.14 0.14 -0.55 8.40 8.11 3hfqB1 ALA 271 HA 0.02 0.16 0.41 -0.75 4.34 4.17 3hfqB1 ALA 271 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 3hfqB1 ASP 272 H 0.01 -0.01 -0.27 -0.55 8.40 7.59 3hfqB1 ASP 272 HA 0.12 0.30 0.91 -0.75 4.63 5.21 3hfqB1 ASP 272 HB2 0.14 0.05 0.15 -0.04 2.71 3.02 3hfqB1 ASP 272 HB3 0.08 0.04 -0.00 -0.04 2.70 2.78 3hfqB1 GLY 273 H -0.20 0.43 -0.45 -0.55 8.43 7.67 3hfqB1 GLY 273 HA2 -0.40 0.08 0.20 -0.51 4.01 3.38 3hfqB1 GLY 273 HA3 -0.62 0.12 0.39 -0.51 4.01 3.40 3hfqB1 HIS 274 H 0.15 -0.08 -0.30 -0.55 8.41 7.63 3hfqB1 HIS 274 HA -0.01 0.15 0.54 -0.75 4.63 4.56 3hfqB1 HIS 274 HB2 -0.02 -0.10 -0.03 -0.04 3.26 3.06 3hfqB1 HIS 274 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 3hfqB1 HIS 274 HD2 -0.02 0.02 -0.27 -0.04 6.97 6.65 3hfqB1 HIS 274 HE1 -0.01 0.08 0.02 -0.04 7.75 7.80 3hfqB1 LEU 275 H 0.05 0.17 0.09 -0.55 8.37 8.13 3hfqB1 LEU 275 HA 0.01 0.37 1.04 -0.75 4.35 5.02 3hfqB1 LEU 275 HB2 -0.16 -0.03 -0.06 -0.04 1.64 1.35 3hfqB1 LEU 275 HB3 -0.13 0.00 -0.18 -0.04 1.64 1.30 3hfqB1 LEU 275 HG -0.06 -0.03 -0.35 -0.04 1.64 1.16 3hfqB1 LEU 275 HD13 -0.33 0.00 -0.24 -0.04 0.93 0.32 3hfqB1 LEU 275 HD23 -0.33 0.04 -0.31 -0.04 0.89 0.25 3hfqB1 THR 276 H 0.12 0.60 0.23 -0.55 8.28 8.67 3hfqB1 THR 276 HA 0.12 0.14 0.94 -0.75 4.39 4.83 3hfqB1 THR 276 HB 0.04 -0.01 0.12 -0.04 4.32 4.42 3hfqB1 THR 276 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 3hfqB1 LEU 277 H 0.08 0.14 0.11 -0.55 8.37 8.15 3hfqB1 LEU 277 HA -0.63 0.15 0.56 -0.75 4.35 3.67 3hfqB1 LEU 277 HB2 -0.21 0.04 0.05 -0.04 1.64 1.48 3hfqB1 LEU 277 HB3 -0.11 -0.03 0.11 -0.04 1.64 1.58 3hfqB1 LEU 277 HG -0.26 -0.04 -0.29 -0.04 1.64 1.01 3hfqB1 LEU 277 HD13 -0.72 0.07 -0.06 -0.04 0.93 0.18 3hfqB1 LEU 277 HD23 -0.12 -0.00 -0.14 -0.04 0.89 0.58 3hfqB1 ILE 278 H -0.30 0.71 0.48 -0.55 8.25 8.59 3hfqB1 ILE 278 HA -0.09 0.21 1.02 -0.75 4.18 4.56 3hfqB1 ILE 278 HB -0.06 -0.04 0.09 -0.04 1.89 1.84 3hfqB1 ILE 278 HG12 -0.11 0.05 -0.23 -0.04 1.49 1.17 3hfqB1 ILE 278 HG13 -0.14 -0.03 -0.29 -0.04 1.21 0.71 3hfqB1 ILE 278 HG23 0.00 0.03 -0.15 -0.04 0.93 0.78 3hfqB1 ILE 278 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 3hfqB1 GLN 279 H -0.27 0.26 0.29 -0.55 8.47 8.21 3hfqB1 GLN 279 HA -0.11 0.10 0.48 -0.75 4.36 4.07 3hfqB1 GLN 279 HB2 -0.11 0.19 -0.13 -0.04 2.15 2.06 3hfqB1 GLN 279 HB3 -0.15 -0.07 -0.06 -0.04 2.02 1.70 3hfqB1 GLN 279 HG2 -0.11 -0.01 -0.36 -0.04 2.40 1.88 3hfqB1 GLN 279 HG3 -0.08 0.05 0.06 -0.04 2.39 2.37 3hfqB1 GLN 279 HE21 -0.07 0.52 0.15 -0.04 6.97 7.54 3hfqB1 GLN 279 HE22 -0.06 0.00 0.02 -0.04 7.69 7.61 3hfqB1 GLN 280 H -0.08 0.31 0.17 -0.55 8.47 8.32 3hfqB1 GLN 280 HA -0.08 0.23 0.85 -0.75 4.36 4.60 3hfqB1 GLN 280 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 3hfqB1 GLN 280 HB3 0.05 0.01 -0.04 -0.04 2.02 2.01 3hfqB1 GLN 280 HG2 -0.11 -0.04 -0.29 -0.04 2.40 1.93 3hfqB1 GLN 280 HG3 0.00 -0.02 -0.09 -0.04 2.39 2.24 3hfqB1 GLN 280 HE21 -0.08 0.51 0.03 -0.04 6.97 7.39 3hfqB1 GLN 280 HE22 -0.11 -0.11 -0.19 -0.04 7.69 7.24 3hfqB1 ILE 281 H -0.09 0.53 0.23 -0.55 8.25 8.38 3hfqB1 ILE 281 HA -0.05 0.14 0.96 -0.75 4.18 4.48 3hfqB1 ILE 281 HB -0.10 0.01 -0.16 -0.04 1.89 1.60 3hfqB1 ILE 281 HG12 0.13 0.19 -0.16 -0.04 1.49 1.61 3hfqB1 ILE 281 HG13 0.02 -0.05 0.10 -0.04 1.21 1.25 3hfqB1 ILE 281 HG23 -0.28 0.03 -0.06 -0.04 0.93 0.59 3hfqB1 ILE 281 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.68 3hfqB1 SER 282 H -0.02 0.12 0.15 -0.55 8.46 8.17 3hfqB1 SER 282 HA -0.06 0.31 0.61 -0.75 4.49 4.60 3hfqB1 SER 282 HB2 -0.06 0.08 0.18 -0.04 3.95 4.10 3hfqB1 SER 282 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 3hfqB1 THR 283 H 0.00 0.48 0.21 -0.55 8.28 8.43 3hfqB1 THR 283 HA 0.20 0.17 0.56 -0.75 4.39 4.57 3hfqB1 THR 283 HB 0.07 -0.01 -0.12 -0.04 4.32 4.22 3hfqB1 THR 283 HG23 0.04 -0.00 -0.28 -0.04 1.22 0.94 3hfqB1 GLU 284 H 0.01 0.03 -0.28 -0.55 8.60 7.80 3hfqB1 GLU 284 HA -0.01 0.02 0.24 -0.75 4.29 3.77 3hfqB1 GLU 284 HB2 -0.06 0.16 -0.08 -0.04 2.09 2.07 3hfqB1 GLU 284 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 3hfqB1 GLU 284 HG2 -0.02 0.08 -0.40 -0.04 2.34 1.96 3hfqB1 GLU 284 HG3 -0.06 -0.02 -0.13 -0.04 2.34 2.09 3hfqB1 GLY 285 H 0.01 0.24 -0.12 -0.55 8.43 8.01 3hfqB1 GLY 285 HA2 0.00 0.09 0.31 -0.51 4.01 3.91 3hfqB1 GLY 285 HA3 0.01 0.10 0.20 -0.51 4.01 3.81 3hfqB1 ASP 286 H 0.05 0.14 0.07 -0.55 8.40 8.11 3hfqB1 ASP 286 HA 0.14 0.19 0.94 -0.75 4.63 5.15 3hfqB1 ASP 286 HB2 0.05 0.07 -0.05 -0.04 2.71 2.73 3hfqB1 ASP 286 HB3 0.03 -0.07 0.04 -0.04 2.70 2.66 3hfqB1 PHE 287 H 0.32 0.13 0.17 -0.55 8.34 8.41 3hfqB1 PHE 287 HA 0.07 0.02 0.43 -0.75 4.62 4.38 3hfqB1 PHE 287 HB2 0.04 -0.02 -0.24 -0.04 3.15 2.88 3hfqB1 PHE 287 HB3 0.07 0.04 0.26 -0.04 3.06 3.38 3hfqB1 PHE 287 HD2 0.07 -0.04 0.00 -0.04 7.28 7.26 3hfqB1 PHE 287 HE2 0.10 0.05 -0.08 -0.04 7.38 7.41 3hfqB1 PHE 287 HZ 0.04 0.05 -0.10 -0.04 7.32 7.26 3hfqB1 PRO 288 HA 0.12 0.41 0.65 -0.51 4.44 5.12 3hfqB1 PRO 288 HB2 0.09 0.03 -0.03 -0.04 2.28 2.32 3hfqB1 PRO 288 HB3 0.08 0.03 -0.13 -0.04 2.02 1.95 3hfqB1 PRO 288 HG2 0.01 -0.02 -0.11 -0.04 2.03 1.86 3hfqB1 PRO 288 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 3hfqB1 PRO 288 HD2 -0.01 -0.02 0.24 -0.04 3.68 3.86 3hfqB1 PRO 288 HD3 0.07 0.10 -0.07 -0.04 3.65 3.71 3hfqB1 ARG 289 H 0.16 0.33 0.35 -0.55 8.46 8.75 3hfqB1 ARG 289 HA 0.11 0.05 0.52 -0.75 4.34 4.26 3hfqB1 ARG 289 HB2 0.19 -0.05 0.13 -0.04 1.90 2.12 3hfqB1 ARG 289 HB3 0.19 0.05 0.20 -0.04 1.80 2.20 3hfqB1 ARG 289 HG2 0.21 0.18 0.04 -0.04 1.67 2.06 3hfqB1 ARG 289 HG3 0.14 -0.05 0.16 -0.04 1.67 1.88 3hfqB1 ARG 289 HD2 0.22 -0.06 0.05 -0.04 3.22 3.39 3hfqB1 ARG 289 HD3 0.27 -0.02 0.07 -0.04 3.22 3.50 3hfqB1 ASP 290 H 0.20 0.22 -0.02 -0.55 8.40 8.26 3hfqB1 ASP 290 HA 0.25 0.09 0.58 -0.75 4.63 4.80 3hfqB1 ASP 290 HB2 0.20 0.35 -0.22 -0.04 2.71 3.01 3hfqB1 ASP 290 HB3 0.14 -0.17 -0.30 -0.04 2.70 2.33 3hfqB1 PHE 291 H -0.00 0.42 0.25 -0.55 8.34 8.46 3hfqB1 PHE 291 HA 0.14 0.20 0.65 -0.75 4.62 4.86 3hfqB1 PHE 291 HB2 0.16 0.06 -0.06 -0.04 3.15 3.27 3hfqB1 PHE 291 HB3 0.14 -0.00 -0.24 -0.04 3.06 2.92 3hfqB1 PHE 291 HD2 0.10 -0.03 -0.34 -0.04 7.28 6.96 3hfqB1 PHE 291 HE2 0.09 0.03 -0.30 -0.04 7.38 7.16 3hfqB1 PHE 291 HZ 0.20 0.09 -0.61 -0.04 7.32 6.96 3hfqB1 ASP 292 H 0.34 0.48 0.27 -0.55 8.40 8.95 3hfqB1 ASP 292 HA -0.15 0.04 0.43 -0.75 4.63 4.20 3hfqB1 ASP 292 HB2 0.04 0.14 -0.19 -0.04 2.71 2.67 3hfqB1 ASP 292 HB3 0.36 -0.06 -0.11 -0.04 2.70 2.86 3hfqB1 LEU 293 H 0.02 0.14 0.15 -0.55 8.37 8.13 3hfqB1 LEU 293 HA 0.03 0.20 0.80 -0.75 4.35 4.62 3hfqB1 LEU 293 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 3hfqB1 LEU 293 HB3 -0.07 0.02 0.11 -0.04 1.64 1.67 3hfqB1 LEU 293 HG -0.19 0.05 -0.09 -0.04 1.64 1.37 3hfqB1 LEU 293 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.56 3hfqB1 LEU 293 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3hfqB1 ASP 294 H -0.12 0.36 0.20 -0.55 8.40 8.29 3hfqB1 ASP 294 HA -1.93 0.20 0.49 -0.75 4.63 2.64 3hfqB1 ASP 294 HB2 -0.47 0.09 0.12 -0.04 2.71 2.41 3hfqB1 ASP 294 HB3 -0.18 0.04 -0.01 -0.04 2.70 2.51 3hfqB1 PRO 295 HA -0.14 0.14 0.43 -0.51 4.44 4.37 3hfqB1 PRO 295 HB2 -0.07 -0.02 0.07 -0.04 2.28 2.22 3hfqB1 PRO 295 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 3hfqB1 PRO 295 HG2 -0.05 0.12 0.14 -0.04 2.03 2.20 3hfqB1 PRO 295 HG3 -0.11 0.12 0.11 -0.04 2.03 2.11 3hfqB1 PRO 295 HD2 -0.25 0.04 0.21 -0.04 3.68 3.63 3hfqB1 PRO 295 HD3 -0.87 0.15 0.22 -0.04 3.65 3.10 3hfqB1 THR 296 H -0.06 0.04 -0.21 -0.55 8.28 7.51 3hfqB1 THR 296 HA -0.03 0.19 0.56 -0.75 4.39 4.36 3hfqB1 THR 296 HB 0.02 0.07 0.10 -0.04 4.32 4.47 3hfqB1 THR 296 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 3hfqB1 GLU 297 H -0.06 0.21 -0.43 -0.55 8.60 7.77 3hfqB1 GLU 297 HA -0.05 0.05 0.31 -0.75 4.29 3.85 3hfqB1 GLU 297 HB2 -0.00 0.25 -0.05 -0.04 2.09 2.24 3hfqB1 GLU 297 HB3 0.01 -0.07 0.20 -0.04 1.99 2.09 3hfqB1 GLU 297 HG2 -0.03 0.07 0.00 -0.04 2.34 2.34 3hfqB1 GLU 297 HG3 -0.03 0.15 -0.21 -0.04 2.34 2.21 3hfqB1 ALA 298 H -0.02 -0.04 -0.37 -0.55 8.40 7.43 3hfqB1 ALA 298 HA -0.20 0.32 0.75 -0.75 4.34 4.45 3hfqB1 ALA 298 HB3 -0.33 0.01 0.05 -0.04 1.41 1.10 3hfqB1 PHE 299 H 0.04 0.00 -0.13 -0.55 8.34 7.70 3hfqB1 PHE 299 HA 0.04 0.31 0.83 -0.75 4.62 5.05 3hfqB1 PHE 299 HB2 0.01 -0.17 -0.06 -0.04 3.15 2.90 3hfqB1 PHE 299 HB3 0.08 0.10 0.01 -0.04 3.06 3.22 3hfqB1 PHE 299 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.13 3hfqB1 PHE 299 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 3hfqB1 PHE 299 HZ 0.01 0.17 0.03 -0.04 7.32 7.50 3hfqB1 VAL 300 H 0.31 0.56 0.20 -0.55 8.24 8.77 3hfqB1 VAL 300 HA 0.22 0.24 0.85 -0.75 4.13 4.69 3hfqB1 VAL 300 HB 0.21 -0.05 -0.13 -0.04 2.12 2.11 3hfqB1 VAL 300 HG13 0.28 0.00 -0.36 -0.04 0.97 0.85 3hfqB1 VAL 300 HG23 -0.10 -0.01 -0.38 -0.04 0.95 0.42 3hfqB1 VAL 301 H 0.38 0.58 0.23 -0.55 8.24 8.88 3hfqB1 VAL 301 HA 0.20 0.38 1.09 -0.75 4.13 5.05 3hfqB1 VAL 301 HB 0.24 -0.02 0.01 -0.04 2.12 2.31 3hfqB1 VAL 301 HG13 0.18 -0.00 -0.29 -0.04 0.97 0.81 3hfqB1 VAL 301 HG23 0.22 -0.02 -0.22 -0.04 0.95 0.89 3hfqB1 VAL 302 H 0.14 0.57 0.30 -0.55 8.24 8.70 3hfqB1 VAL 302 HA 0.30 0.21 1.06 -0.75 4.13 4.94 3hfqB1 VAL 302 HB 0.27 -0.05 -0.17 -0.04 2.12 2.13 3hfqB1 VAL 302 HG13 0.13 0.01 -0.08 -0.04 0.97 1.00 3hfqB1 VAL 302 HG23 0.17 0.03 -0.17 -0.04 0.95 0.94 3hfqB1 VAL 303 H 0.18 0.57 0.22 -0.55 8.24 8.66 3hfqB1 VAL 303 HA 0.01 0.20 1.04 -0.75 4.13 4.63 3hfqB1 VAL 303 HB 0.01 0.06 -0.22 -0.04 2.12 1.94 3hfqB1 VAL 303 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.66 3hfqB1 VAL 303 HG23 0.14 -0.01 -0.28 -0.04 0.95 0.76 3hfqB1 ASN 304 H 0.01 0.75 0.24 -0.55 8.53 8.98 3hfqB1 ASN 304 HA 0.10 0.10 0.57 -0.75 4.76 4.78 3hfqB1 ASN 304 HB2 0.02 -0.04 0.11 -0.04 2.88 2.92 3hfqB1 ASN 304 HB3 0.06 -0.04 -0.17 -0.04 2.79 2.61 3hfqB1 ASN 304 HD21 0.01 0.41 -0.37 -0.04 7.03 7.03 3hfqB1 ASN 304 HD22 -0.01 0.10 -0.26 -0.04 7.74 7.53 3hfqB1 GLN 305 H 0.16 0.60 0.34 -0.55 8.47 9.03 3hfqB1 GLN 305 HA 0.10 0.14 0.37 -0.75 4.36 4.21 3hfqB1 GLN 305 HB2 0.21 0.07 0.22 -0.04 2.15 2.61 3hfqB1 GLN 305 HB3 0.24 -0.03 0.29 -0.04 2.02 2.48 3hfqB1 GLN 305 HG2 0.06 -0.06 -0.25 -0.04 2.40 2.11 3hfqB1 GLN 305 HG3 0.20 0.01 -0.04 -0.04 2.39 2.53 3hfqB1 GLN 305 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 3hfqB1 GLN 305 HE22 -0.13 -0.05 -0.03 -0.04 7.69 7.44 3hfqB1 ASN 306 H 0.08 0.43 0.09 -0.55 8.53 8.59 3hfqB1 ASN 306 HA -0.04 0.17 0.69 -0.75 4.76 4.82 3hfqB1 ASN 306 HB2 -0.05 -0.04 0.01 -0.04 2.88 2.76 3hfqB1 ASN 306 HB3 -0.11 0.02 0.07 -0.04 2.79 2.72 3hfqB1 ASN 306 HD21 -1.20 0.03 -0.05 -0.04 7.03 5.77 3hfqB1 ASN 306 HD22 -0.57 -0.04 -0.08 -0.04 7.74 7.01 3hfqB1 THR 307 H 0.01 0.16 -0.17 -0.55 8.28 7.74 3hfqB1 THR 307 HA -0.03 0.29 0.98 -0.75 4.39 4.88 3hfqB1 THR 307 HB -0.02 0.09 0.16 -0.04 4.32 4.51 3hfqB1 THR 307 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 3hfqB1 ASP 308 H -0.02 0.21 -0.17 -0.55 8.40 7.87 3hfqB1 ASP 308 HA -0.07 0.10 0.46 -0.75 4.63 4.37 3hfqB1 ASP 308 HB2 -0.07 0.16 -0.05 -0.04 2.71 2.72 3hfqB1 ASP 308 HB3 -0.10 -0.09 0.03 -0.04 2.70 2.50 3hfqB1 ASN 309 H -0.05 0.14 -0.09 -0.55 8.53 7.98 3hfqB1 ASN 309 HA -0.12 0.31 0.94 -0.75 4.76 5.13 3hfqB1 ASN 309 HB2 -0.07 -0.10 0.04 -0.04 2.88 2.70 3hfqB1 ASN 309 HB3 -0.07 0.10 -0.16 -0.04 2.79 2.62 3hfqB1 ASN 309 HD21 -0.02 -0.07 0.09 -0.04 7.03 6.98 3hfqB1 ASN 309 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 3hfqB1 ALA 310 H -0.13 0.60 0.32 -0.55 8.40 8.64 3hfqB1 ALA 310 HA -0.06 0.23 1.10 -0.75 4.34 4.86 3hfqB1 ALA 310 HB3 -0.17 -0.02 -0.08 -0.04 1.41 1.10 3hfqB1 THR 311 H -0.03 0.63 0.35 -0.55 8.28 8.68 3hfqB1 THR 311 HA -0.14 0.20 1.06 -0.75 4.39 4.75 3hfqB1 THR 311 HB -0.19 -0.08 0.03 -0.04 4.32 4.03 3hfqB1 THR 311 HG23 -0.55 0.01 -0.13 -0.04 1.22 0.50 3hfqB1 LEU 312 H -0.18 0.78 0.39 -0.55 8.37 8.82 3hfqB1 LEU 312 HA 0.01 0.28 1.10 -0.75 4.35 4.98 3hfqB1 LEU 312 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.46 3hfqB1 LEU 312 HB3 -0.03 -0.05 0.13 -0.04 1.64 1.64 3hfqB1 LEU 312 HG 0.13 0.02 -0.37 -0.04 1.64 1.38 3hfqB1 LEU 312 HD13 0.09 0.02 -0.09 -0.04 0.93 0.90 3hfqB1 LEU 312 HD23 -0.04 0.01 -0.41 -0.04 0.89 0.41 3hfqB1 TYR 313 H 0.24 0.65 0.35 -0.55 8.29 8.99 3hfqB1 TYR 313 HA 0.07 0.18 1.07 -0.75 4.56 5.13 3hfqB1 TYR 313 HB2 0.05 -0.08 -0.13 -0.04 3.06 2.86 3hfqB1 TYR 313 HB3 0.02 -0.00 -0.05 -0.04 2.98 2.90 3hfqB1 TYR 313 HD2 0.03 -0.01 -0.35 -0.04 7.15 6.78 3hfqB1 TYR 313 HE2 -0.01 0.01 -0.21 -0.04 6.85 6.60 3hfqB1 ALA 314 H 0.16 0.70 0.32 -0.55 8.40 9.04 3hfqB1 ALA 314 HA -0.07 0.19 0.80 -0.75 4.34 4.51 3hfqB1 ALA 314 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 3hfqB1 ARG 315 H -0.25 0.76 0.06 -0.55 8.46 8.47 3hfqB1 ARG 315 HA -0.07 0.28 0.86 -0.75 4.34 4.65 3hfqB1 ARG 315 HB2 -0.08 -0.09 -0.48 -0.04 1.90 1.22 3hfqB1 ARG 315 HB3 -0.12 -0.04 -0.36 -0.04 1.80 1.25 3hfqB1 ARG 315 HG2 -0.07 0.02 -0.55 -0.04 1.67 1.03 3hfqB1 ARG 315 HG3 -0.06 0.09 -0.32 -0.04 1.67 1.34 3hfqB1 ARG 315 HD2 -0.24 -0.09 -0.24 -0.04 3.22 2.61 3hfqB1 ARG 315 HD3 -0.07 0.22 -0.13 -0.04 3.22 3.19 3hfqB1 ASP 316 H -0.09 0.67 0.04 -0.55 8.40 8.47 3hfqB1 ASP 316 HA -0.08 0.08 0.55 -0.75 4.63 4.42 3hfqB1 ASP 316 HB2 -0.07 0.14 0.04 -0.04 2.71 2.78 3hfqB1 ASP 316 HB3 -0.11 -0.16 0.12 -0.04 2.70 2.50 3hfqB1 LEU 317 H -0.05 0.19 0.21 -0.55 8.37 8.17 3hfqB1 LEU 317 HA 0.01 0.16 0.36 -0.75 4.35 4.12 3hfqB1 LEU 317 HB2 0.01 -0.05 0.09 -0.04 1.64 1.64 3hfqB1 LEU 317 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 3hfqB1 LEU 317 HG -0.05 -0.00 0.15 -0.04 1.64 1.69 3hfqB1 LEU 317 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 3hfqB1 LEU 317 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 3hfqB1 THR 318 H -0.01 -0.02 -0.15 -0.55 8.28 7.55 3hfqB1 THR 318 HA 0.12 0.22 0.65 -0.75 4.39 4.62 3hfqB1 THR 318 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 3hfqB1 THR 318 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 3hfqB1 SER 319 H -0.08 -0.04 -0.09 -0.55 8.46 7.70 3hfqB1 SER 319 HA -0.02 0.24 0.70 -0.75 4.49 4.66 3hfqB1 SER 319 HB2 -0.08 0.07 0.07 -0.04 3.95 3.98 3hfqB1 SER 319 HB3 -0.05 -0.01 0.03 -0.04 3.93 3.86 3hfqB1 GLY 320 H -0.34 0.33 -0.22 -0.55 8.43 7.65 3hfqB1 GLY 320 HA2 -0.47 0.11 0.20 -0.51 4.01 3.34 3hfqB1 GLY 320 HA3 -1.76 0.07 0.31 -0.51 4.01 2.12 3hfqB1 LYS 321 H -0.23 -0.08 -0.59 -0.55 8.42 6.95 3hfqB1 LYS 321 HA -0.11 0.12 0.42 -0.75 4.32 3.99 3hfqB1 LYS 321 HB2 -0.10 -0.10 -0.04 -0.04 1.87 1.59 3hfqB1 LYS 321 HB3 -0.08 0.08 -0.01 -0.04 1.79 1.73 3hfqB1 LYS 321 HG2 -0.12 0.02 -0.13 -0.04 1.46 1.19 3hfqB1 LYS 321 HG3 -0.14 0.09 -0.14 -0.04 1.46 1.22 3hfqB1 LYS 321 HD2 -0.07 -0.07 -0.03 -0.04 1.69 1.48 3hfqB1 LYS 321 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.58 3hfqB1 LYS 321 HE2 -0.07 0.20 0.01 -0.04 2.99 3.08 3hfqB1 LYS 321 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 3hfqB1 LEU 322 H -0.09 0.12 0.10 -0.55 8.37 7.96 3hfqB1 LEU 322 HA -0.05 0.38 0.93 -0.75 4.35 4.85 3hfqB1 LEU 322 HB2 -0.28 -0.04 -0.06 -0.04 1.64 1.21 3hfqB1 LEU 322 HB3 -0.32 -0.01 -0.09 -0.04 1.64 1.18 3hfqB1 LEU 322 HG -0.02 0.00 -0.16 -0.04 1.64 1.42 3hfqB1 LEU 322 HD13 -0.41 -0.01 -0.21 -0.04 0.93 0.26 3hfqB1 LEU 322 HD23 -0.12 0.01 -0.33 -0.04 0.89 0.41 3hfqB1 SER 323 H 0.08 0.51 0.27 -0.55 8.46 8.76 3hfqB1 SER 323 HA 0.07 0.09 0.75 -0.75 4.49 4.65 3hfqB1 SER 323 HB2 0.03 0.05 0.03 -0.04 3.95 4.03 3hfqB1 SER 323 HB3 0.01 0.03 -0.14 -0.04 3.93 3.78 3hfqB1 LEU 324 H 0.12 0.11 0.11 -0.55 8.37 8.17 3hfqB1 LEU 324 HA 0.07 0.07 0.47 -0.75 4.35 4.21 3hfqB1 LEU 324 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 3hfqB1 LEU 324 HB3 0.03 0.01 0.08 -0.04 1.64 1.71 3hfqB1 LEU 324 HG -0.03 0.04 -0.32 -0.04 1.64 1.29 3hfqB1 LEU 324 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.65 3hfqB1 LEU 324 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3hfqB1 LEU 325 H -0.04 0.44 0.45 -0.55 8.37 8.67 3hfqB1 LEU 325 HA 0.03 0.17 0.93 -0.75 4.35 4.73 3hfqB1 LEU 325 HB2 0.07 0.03 -0.11 -0.04 1.64 1.59 3hfqB1 LEU 325 HB3 0.06 0.10 -0.06 -0.04 1.64 1.70 3hfqB1 LEU 325 HG 0.12 -0.03 -0.20 -0.04 1.64 1.49 3hfqB1 LEU 325 HD13 0.31 -0.00 -0.22 -0.04 0.93 0.98 3hfqB1 LEU 325 HD23 0.08 0.03 0.04 -0.04 0.89 1.00 3hfqB1 GLN 326 H -0.08 0.37 0.39 -0.55 8.47 8.60 3hfqB1 GLN 326 HA -0.04 0.13 0.71 -0.75 4.36 4.41 3hfqB1 GLN 326 HB2 -0.02 0.21 -0.14 -0.04 2.15 2.15 3hfqB1 GLN 326 HB3 -0.04 -0.13 0.04 -0.04 2.02 1.84 3hfqB1 GLN 326 HG2 -0.05 0.08 -0.06 -0.04 2.40 2.34 3hfqB1 GLN 326 HG3 -0.03 0.04 0.16 -0.04 2.39 2.52 3hfqB1 GLN 326 HE21 -0.03 -0.00 0.07 -0.04 6.97 6.97 3hfqB1 GLN 326 HE22 -0.03 0.06 0.05 -0.04 7.69 7.72 3hfqB1 LYS 327 H -0.05 0.27 0.22 -0.55 8.42 8.30 3hfqB1 LYS 327 HA -0.10 0.21 1.01 -0.75 4.32 4.68 3hfqB1 LYS 327 HB2 -0.07 0.03 0.16 -0.04 1.87 1.95 3hfqB1 LYS 327 HB3 -0.08 -0.02 -0.09 -0.04 1.79 1.55 3hfqB1 LYS 327 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 3hfqB1 LYS 327 HG3 -0.04 0.06 -0.25 -0.04 1.46 1.18 3hfqB1 LYS 327 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.63 3hfqB1 LYS 327 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.53 3hfqB1 LYS 327 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.89 3hfqB1 LYS 327 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 3hfqB1 ASP 328 H -0.06 0.21 0.16 -0.55 8.40 8.16 3hfqB1 ASP 328 HA -0.06 0.04 0.33 -0.75 4.63 4.19 3hfqB1 ASP 328 HB2 -0.04 0.12 -0.11 -0.04 2.71 2.64 3hfqB1 ASP 328 HB3 -0.05 -0.00 0.23 -0.04 2.70 2.84 3hfqB1 VAL 329 H -0.09 0.39 -0.08 -0.55 8.24 7.91 3hfqB1 VAL 329 HA -0.08 0.12 0.64 -0.75 4.13 4.05 3hfqB1 VAL 329 HB -0.11 -0.08 0.01 -0.04 2.12 1.90 3hfqB1 VAL 329 HG13 -0.11 -0.00 -0.30 -0.04 0.97 0.51 3hfqB1 VAL 329 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.73 3hfqB1 THR 330 H -0.10 0.15 0.18 -0.55 8.28 7.95 3hfqB1 THR 330 HA -0.14 0.28 0.57 -0.75 4.39 4.35 3hfqB1 THR 330 HB -0.11 -0.05 0.19 -0.04 4.32 4.31 3hfqB1 THR 330 HG23 -0.14 0.01 -0.14 -0.04 1.22 0.91 3hfqB1 VAL 331 H -0.21 0.56 -0.04 -0.55 8.24 8.01 3hfqB1 VAL 331 HA -0.46 0.13 0.60 -0.75 4.13 3.64 3hfqB1 VAL 331 HB -0.36 -0.06 -0.13 -0.04 2.12 1.53 3hfqB1 VAL 331 HG13 -0.52 -0.00 -0.22 -0.04 0.97 0.18 3hfqB1 VAL 331 HG23 -0.76 0.01 -0.39 -0.04 0.95 -0.23 3hfqB1 PRO 332 HA -0.12 0.00 0.57 -0.51 4.44 4.38 3hfqB1 PRO 332 HB2 -0.08 -0.09 -0.07 -0.04 2.28 2.00 3hfqB1 PRO 332 HB3 -0.14 0.07 -0.01 -0.04 2.02 1.91 3hfqB1 PRO 332 HG2 -0.53 0.02 0.07 -0.04 2.03 1.55 3hfqB1 PRO 332 HG3 -0.44 0.07 -0.02 -0.04 2.03 1.60 3hfqB1 PRO 332 HD2 -0.88 0.10 0.08 -0.04 3.68 2.94 3hfqB1 PRO 332 HD3 -0.43 0.17 -0.05 -0.04 3.65 3.31 3hfqB1 GLU 333 H -0.04 0.13 0.29 -0.55 8.60 8.43 3hfqB1 GLU 333 HA 0.04 0.27 0.49 -0.75 4.29 4.34 3hfqB1 GLU 333 HB2 0.09 0.28 0.11 -0.04 2.09 2.54 3hfqB1 GLU 333 HB3 0.16 -0.08 0.28 -0.04 1.99 2.31 3hfqB1 GLU 333 HG2 0.02 0.14 0.12 -0.04 2.34 2.58 3hfqB1 GLU 333 HG3 0.01 -0.14 -0.05 -0.04 2.34 2.13 3hfqB1 GLY 334 H -0.04 0.18 -0.40 -0.55 8.43 7.62 3hfqB1 GLY 334 HA2 0.04 0.22 0.36 -0.51 4.01 4.13 3hfqB1 GLY 334 HA3 -0.02 -0.05 0.10 -0.51 4.01 3.53 3hfqB1 VAL 335 H 0.08 0.65 0.30 -0.55 8.24 8.72 3hfqB1 VAL 335 HA 0.15 0.05 0.78 -0.75 4.13 4.35 3hfqB1 VAL 335 HB 0.16 0.01 0.14 -0.04 2.12 2.39 3hfqB1 VAL 335 HG13 0.30 0.00 -0.20 -0.04 0.97 1.03 3hfqB1 VAL 335 HG23 -0.06 0.04 -0.22 -0.04 0.95 0.67 3hfqB1 CYS 336 H 0.09 0.26 0.17 -0.55 8.50 8.46 3hfqB1 CYS 336 HA -0.01 0.15 0.70 -0.75 4.58 4.66 3hfqB1 CYS 336 HB2 -0.12 0.45 -0.13 -0.04 2.97 3.13 3hfqB1 CYS 336 HB3 -0.11 -0.22 0.03 -0.04 2.97 2.63 3hfqB1 VAL 337 H -0.05 0.25 0.05 -0.55 8.24 7.94 3hfqB1 VAL 337 HA -0.16 0.21 0.86 -0.75 4.13 4.28 3hfqB1 VAL 337 HB 0.03 -0.02 -0.09 -0.04 2.12 2.00 3hfqB1 VAL 337 HG13 -0.22 0.01 -0.24 -0.04 0.97 0.47 3hfqB1 VAL 337 HG23 0.20 0.01 -0.37 -0.04 0.95 0.75 3hfqB1 ARG 338 H -0.41 0.66 0.15 -0.55 8.46 8.32 3hfqB1 ARG 338 HA -0.11 0.19 0.99 -0.75 4.34 4.66 3hfqB1 ARG 338 HB2 -0.20 0.03 -0.17 -0.04 1.90 1.52 3hfqB1 ARG 338 HB3 -0.22 -0.00 0.03 -0.04 1.80 1.56 3hfqB1 ARG 338 HG2 -0.11 -0.07 -0.25 -0.04 1.67 1.21 3hfqB1 ARG 338 HG3 -0.11 -0.01 -0.41 -0.04 1.67 1.11 3hfqB1 ARG 338 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.01 3hfqB1 ARG 338 HD3 -0.02 0.06 0.01 -0.04 3.22 3.23 3hfqB1 PHE 339 H 0.12 0.17 0.04 -0.55 8.34 8.13 3hfqB1 PHE 339 HA -0.13 0.07 0.67 -0.75 4.62 4.48 3hfqB1 PHE 339 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 3hfqB1 PHE 339 HB3 -0.04 0.22 0.02 -0.04 3.06 3.22 3hfqB1 PHE 339 HD2 -0.04 0.08 -0.08 -0.04 7.28 7.19 3hfqB1 PHE 339 HE2 0.00 0.02 -0.25 -0.04 7.38 7.11 3hfqB1 PHE 339 HZ 0.04 -0.05 -0.22 -0.04 7.32 7.05 3hfqB1 LEU 340 H 0.06 0.52 0.28 -0.55 8.37 8.68 3hfqB1 LEU 340 HA 0.01 0.05 0.50 -0.75 4.35 4.16 3hfqB1 LEU 340 HB2 0.01 0.00 0.15 -0.04 1.64 1.76 3hfqB1 LEU 340 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 3hfqB1 LEU 340 HG -0.03 0.00 -0.01 -0.04 1.64 1.56 3hfqB1 LEU 340 HD13 -0.08 -0.01 -0.24 -0.04 0.93 0.56 3hfqB1 LEU 340 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 3hfqB1 GLU 341 H 0.02 0.14 0.04 -0.55 8.60 8.25 3hfqB1 GLU 341 HA 0.01 0.17 0.49 -0.75 4.29 4.21 3hfqB1 GLU 341 HB2 0.03 0.02 -0.10 -0.04 2.09 2.00 3hfqB1 GLU 341 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3hfqB1 GLU 341 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.26 3hfqB1 GLU 341 HG3 0.01 0.23 -0.02 -0.04 2.34 2.51