============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 15 1.040 13.133 -24.784 23.979 -99.200 -91.000 TRP6 15 1.020 12.399 -22.927 22.695 -99.200 -91.000 HIS 19 0.900 12.438 -21.241 17.916 -99.200 -91.000 PHE 27 1.000 13.746 -18.826 4.756 -99.200 -91.000 PHE 35 1.000 16.211 -18.112 9.539 -99.200 -91.000 TYR 49 0.840 26.165 -15.963 19.988 -99.200 -91.000 HIS 56 0.900 29.058 -25.093 10.911 -99.200 -91.000 PHE 63 1.000 24.820 -21.086 11.655 -99.200 -91.000 HIS 65 0.900 23.184 -20.641 0.356 -99.200 -91.000 PHE 69 1.000 20.810 -7.124 8.557 -99.200 -91.000 TYR 74 0.840 29.736 -1.067 24.616 -99.200 -91.000 HIS 81 0.900 38.358 -2.842 24.377 -99.200 -91.000 TYR 85 0.840 28.259 -4.986 22.406 -99.200 -91.000 TYR 86 0.840 34.997 -6.713 13.610 -99.200 -91.000 PHE 88 1.000 29.749 -11.705 22.722 -99.200 -91.000 HIS 90 0.900 34.235 -10.958 13.124 -99.200 -91.000 PHE 93 1.000 27.168 -17.877 15.020 -99.200 -91.000 PHE 94 1.000 29.489 -12.924 12.956 -99.200 -91.000 HIS 96 0.900 34.764 -20.414 17.113 -99.200 -91.000 TYR 121 0.840 22.732 -2.645 11.261 -99.200 -91.000 TYR 128 0.840 20.120 -9.255 2.907 -99.200 -91.000 HIS 132 0.900 13.665 -14.713 7.015 -99.200 -91.000 PHE 134 1.000 17.374 -8.404 15.837 -99.200 -91.000 HIS 143 0.900 19.221 -2.439 28.418 -99.200 -91.000 PHE 146 1.000 23.476 -1.576 24.719 -99.200 -91.000 HIS 164 0.900 25.970 5.177 37.437 -99.200 -91.000 PHE 173 1.000 30.577 -8.810 30.016 -99.200 -91.000 PHE 174 1.000 34.170 -2.324 28.340 -99.200 -91.000 TYR 184 0.840 27.380 9.536 24.150 -99.200 -91.000 HIS 222 0.900 8.293 6.348 27.609 -99.200 -91.000 TRP 224 1.040 9.959 -1.380 33.813 -99.200 -91.000 TRP6 224 1.020 11.552 -2.724 34.939 -99.200 -91.000 HIS 232 0.900 7.042 -9.952 17.101 -99.200 -91.000 TYR 254 0.840 -1.699 -20.309 29.923 -99.200 -91.000 PHE 255 1.000 3.637 -18.159 30.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fqoA1 MET 1 HA 0.06 0.04 0.23 -0.75 4.52 4.09 1fqoA1 MET 1 HB2 0.05 0.06 -0.04 -0.04 2.15 2.18 1fqoA1 MET 1 HB3 0.08 -0.05 -0.04 -0.04 2.03 1.98 1fqoA1 MET 1 HG2 -0.06 0.01 -0.49 -0.04 2.63 2.04 1fqoA1 MET 1 HG3 -0.03 -0.05 -0.22 -0.04 2.56 2.22 1fqoA1 MET 1 HE3 -0.00 0.02 -0.25 -0.04 2.10 1.82 1fqoA1 ARG 2 H -0.01 0.51 0.28 -0.55 8.46 8.69 1fqoA1 ARG 2 HA 0.06 0.17 0.89 -0.75 4.34 4.70 1fqoA1 ARG 2 HB2 -0.01 0.05 0.18 -0.04 1.90 2.07 1fqoA1 ARG 2 HB3 -0.07 -0.06 -0.04 -0.04 1.80 1.58 1fqoA1 ARG 2 HG2 0.07 -0.01 0.02 -0.04 1.67 1.71 1fqoA1 ARG 2 HG3 0.08 0.08 -0.10 -0.04 1.67 1.68 1fqoA1 ARG 2 HD2 0.10 0.01 -0.04 -0.04 3.22 3.25 1fqoA1 ARG 2 HD3 0.09 -0.00 -0.05 -0.04 3.22 3.22 1fqoA1 LEU 3 H -0.37 0.28 0.11 -0.55 8.37 7.84 1fqoA1 LEU 3 HA -0.41 0.19 0.90 -0.75 4.35 4.28 1fqoA1 LEU 3 HB2 -0.99 0.05 -0.13 -0.04 1.64 0.53 1fqoA1 LEU 3 HB3 -1.89 -0.03 0.06 -0.04 1.64 -0.26 1fqoA1 LEU 3 HG -0.37 0.03 -0.10 -0.04 1.64 1.16 1fqoA1 LEU 3 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.45 1fqoA1 LEU 3 HD23 -0.29 -0.02 -0.33 -0.04 0.89 0.21 1fqoA1 ILE 4 H -0.42 0.68 0.27 -0.55 8.25 8.23 1fqoA1 ILE 4 HA -0.33 0.23 0.76 -0.75 4.18 4.08 1fqoA1 ILE 4 HB -0.78 -0.17 0.24 -0.04 1.89 1.14 1fqoA1 ILE 4 HG12 -0.71 0.04 -0.12 -0.04 1.49 0.65 1fqoA1 ILE 4 HG13 -2.06 0.01 -0.09 -0.04 1.21 -0.98 1fqoA1 ILE 4 HG23 -1.02 0.01 -0.13 -0.04 0.93 -0.25 1fqoA1 ILE 4 HD13 -0.33 0.04 -0.26 -0.04 0.88 0.29 1fqoA1 PRO 5 HA -0.13 0.08 0.68 -0.51 4.44 4.56 1fqoA1 PRO 5 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 1fqoA1 PRO 5 HB3 -0.05 -0.01 -0.06 -0.04 2.02 1.85 1fqoA1 PRO 5 HG2 -0.03 0.00 0.06 -0.04 2.03 2.01 1fqoA1 PRO 5 HG3 0.02 0.02 -0.17 -0.04 2.03 1.87 1fqoA1 PRO 5 HD2 -0.12 0.09 0.10 -0.04 3.68 3.71 1fqoA1 PRO 5 HD3 -0.12 0.42 0.05 -0.04 3.65 3.95 1fqoA1 LEU 6 H -0.12 0.67 0.25 -0.55 8.37 8.63 1fqoA1 LEU 6 HA -0.05 0.18 0.75 -0.75 4.35 4.47 1fqoA1 LEU 6 HB2 -0.08 0.15 -0.01 -0.04 1.64 1.66 1fqoA1 LEU 6 HB3 -0.03 -0.29 0.08 -0.04 1.64 1.36 1fqoA1 LEU 6 HG -0.22 0.04 -0.38 -0.04 1.64 1.04 1fqoA1 LEU 6 HD13 -0.07 -0.02 -0.24 -0.04 0.93 0.56 1fqoA1 LEU 6 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1fqoA1 THR 7 H -0.01 0.07 0.17 -0.55 8.28 7.96 1fqoA1 THR 7 HA -0.02 0.24 1.03 -0.75 4.39 4.88 1fqoA1 THR 7 HB 0.00 -0.06 0.15 -0.04 4.32 4.37 1fqoA1 THR 7 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 1fqoA1 THR 8 H 0.00 0.10 0.21 -0.55 8.28 8.05 1fqoA1 THR 8 HA 0.00 0.26 1.07 -0.75 4.39 4.96 1fqoA1 THR 8 HB 0.01 -0.03 0.19 -0.04 4.32 4.44 1fqoA1 THR 8 HG23 0.01 0.05 -0.05 -0.04 1.22 1.19 1fqoA1 ALA 9 H 0.01 0.23 0.20 -0.55 8.40 8.29 1fqoA1 ALA 9 HA 0.01 0.12 0.38 -0.75 4.34 4.10 1fqoA1 ALA 9 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1fqoA1 GLU 10 H 0.02 0.05 -0.16 -0.55 8.60 7.96 1fqoA1 GLU 10 HA 0.03 0.14 0.48 -0.75 4.29 4.18 1fqoA1 GLU 10 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1fqoA1 GLU 10 HB3 0.02 0.03 0.01 -0.04 1.99 2.02 1fqoA1 GLU 10 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 1fqoA1 GLU 10 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 1fqoA1 GLN 11 H 0.03 -0.02 -0.21 -0.55 8.47 7.73 1fqoA1 GLN 11 HA 0.06 0.16 0.39 -0.75 4.36 4.22 1fqoA1 GLN 11 HB2 0.02 -0.06 0.16 -0.04 2.15 2.24 1fqoA1 GLN 11 HB3 0.05 0.14 -0.02 -0.04 2.02 2.16 1fqoA1 GLN 11 HG2 0.04 0.17 0.05 -0.04 2.40 2.62 1fqoA1 GLN 11 HG3 0.03 -0.09 0.07 -0.04 2.39 2.35 1fqoA1 GLN 11 HE21 0.02 0.04 0.05 -0.04 6.97 7.03 1fqoA1 GLN 11 HE22 0.03 0.10 0.04 -0.04 7.69 7.81 1fqoA1 VAL 12 H 0.03 0.34 -0.22 -0.55 8.24 7.84 1fqoA1 VAL 12 HA 0.06 0.10 0.32 -0.75 4.13 3.85 1fqoA1 VAL 12 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1fqoA1 VAL 12 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.71 1fqoA1 VAL 12 HG23 -0.03 0.03 -0.30 -0.04 0.95 0.61 1fqoA1 GLY 13 H 0.04 0.44 -0.28 -0.55 8.43 8.09 1fqoA1 GLY 13 HA2 0.02 -0.03 0.17 -0.51 4.01 3.66 1fqoA1 GLY 13 HA3 0.03 0.04 -0.04 -0.51 4.01 3.53 1fqoA1 LYS 14 H 0.07 0.41 -0.23 -0.55 8.42 8.11 1fqoA1 LYS 14 HA 0.04 0.01 0.41 -0.75 4.32 4.03 1fqoA1 LYS 14 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1fqoA1 LYS 14 HB3 0.08 0.08 0.11 -0.04 1.79 2.01 1fqoA1 LYS 14 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 1fqoA1 LYS 14 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 1fqoA1 LYS 14 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 1fqoA1 LYS 14 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1fqoA1 LYS 14 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1fqoA1 LYS 14 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1fqoA1 TRP 15 H 0.25 0.50 -0.18 -0.55 7.97 7.99 1fqoA1 TRP 15 HA 0.01 0.10 0.43 -0.75 4.62 4.40 1fqoA1 TRP 15 HB2 -0.01 0.02 0.08 -0.04 3.23 3.29 1fqoA1 TRP 15 HB3 -0.02 -0.01 0.09 -0.04 3.23 3.24 1fqoA1 TRP 15 HD1 -0.00 0.01 0.05 -0.04 7.22 7.24 1fqoA1 TRP 15 HE1 0.00 0.30 0.04 -0.04 10.20 10.51 1fqoA1 TRP 15 HE3 -0.06 -0.01 -0.45 -0.04 7.59 7.03 1fqoA1 TRP 15 HZ2 -0.02 0.04 -0.06 -0.04 7.44 7.36 1fqoA1 TRP 15 HZ3 -0.34 -0.01 -0.15 -0.04 7.13 6.59 1fqoA1 TRP 15 HH2 -0.35 0.04 -0.10 -0.04 7.19 6.73 1fqoA1 ALA 16 H 0.27 0.54 -0.08 -0.55 8.40 8.58 1fqoA1 ALA 16 HA 0.29 0.06 0.35 -0.75 4.34 4.29 1fqoA1 ALA 16 HB3 0.11 -0.01 0.03 -0.04 1.41 1.50 1fqoA1 ALA 17 H 0.04 0.64 -0.05 -0.55 8.40 8.48 1fqoA1 ALA 17 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1fqoA1 ALA 17 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1fqoA1 ARG 18 H -0.07 0.50 -0.24 -0.55 8.46 8.10 1fqoA1 ARG 18 HA -0.10 -0.02 0.36 -0.75 4.34 3.83 1fqoA1 ARG 18 HB2 -0.11 0.01 0.14 -0.04 1.90 1.90 1fqoA1 ARG 18 HB3 -0.29 0.15 0.15 -0.04 1.80 1.77 1fqoA1 ARG 18 HG2 -0.26 0.01 -0.19 -0.04 1.67 1.19 1fqoA1 ARG 18 HG3 -0.14 -0.07 0.06 -0.04 1.67 1.49 1fqoA1 ARG 18 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.03 1fqoA1 ARG 18 HD3 -0.11 -0.00 -0.01 -0.04 3.22 3.06 1fqoA1 HIS 19 H -0.21 0.42 -0.34 -0.55 8.41 7.73 1fqoA1 HIS 19 HA -0.35 0.04 0.46 -0.75 4.63 4.03 1fqoA1 HIS 19 HB2 -1.01 0.09 0.08 -0.04 3.26 2.38 1fqoA1 HIS 19 HB3 -0.18 0.08 0.08 -0.04 3.20 3.13 1fqoA1 HIS 19 HD2 -0.30 0.00 -0.03 -0.04 6.97 6.60 1fqoA1 HIS 19 HE1 0.11 0.03 -0.13 -0.04 7.75 7.72 1fqoA1 ILE 20 H -0.01 0.54 -0.11 -0.55 8.25 8.12 1fqoA1 ILE 20 HA -0.03 0.03 0.45 -0.75 4.18 3.89 1fqoA1 ILE 20 HB 0.03 0.12 0.16 -0.04 1.89 2.17 1fqoA1 ILE 20 HG12 0.11 -0.03 -0.03 -0.04 1.49 1.51 1fqoA1 ILE 20 HG13 0.10 0.11 0.01 -0.04 1.21 1.38 1fqoA1 ILE 20 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.79 1fqoA1 ILE 20 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 1fqoA1 VAL 21 H -0.09 0.56 -0.12 -0.55 8.24 8.04 1fqoA1 VAL 21 HA -0.17 -0.00 0.39 -0.75 4.13 3.59 1fqoA1 VAL 21 HB -0.10 0.09 0.13 -0.04 2.12 2.20 1fqoA1 VAL 21 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1fqoA1 VAL 21 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1fqoA1 ASN 22 H -0.18 0.57 -0.11 -0.55 8.53 8.26 1fqoA1 ASN 22 HA -0.13 0.01 0.34 -0.75 4.76 4.22 1fqoA1 ASN 22 HB2 -0.23 0.09 0.10 -0.04 2.88 2.81 1fqoA1 ASN 22 HB3 -0.13 -0.04 0.05 -0.04 2.79 2.62 1fqoA1 ASN 22 HD21 -0.14 -0.08 -0.01 -0.04 7.03 6.76 1fqoA1 ASN 22 HD22 -0.19 -0.01 -0.04 -0.04 7.74 7.46 1fqoA1 ARG 23 H -0.26 0.36 -0.45 -0.55 8.46 7.56 1fqoA1 ARG 23 HA -0.11 0.06 0.47 -0.75 4.34 4.01 1fqoA1 ARG 23 HB2 -0.18 0.09 0.12 -0.04 1.90 1.89 1fqoA1 ARG 23 HB3 0.09 -0.04 -0.07 -0.04 1.80 1.74 1fqoA1 ARG 23 HG2 -0.56 0.25 0.05 -0.04 1.67 1.38 1fqoA1 ARG 23 HG3 -0.10 -0.07 -0.05 -0.04 1.67 1.41 1fqoA1 ARG 23 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1fqoA1 ARG 23 HD3 -0.13 -0.03 -0.06 -0.04 3.22 2.96 1fqoA1 ILE 24 H -0.43 0.47 -0.08 -0.55 8.25 7.66 1fqoA1 ILE 24 HA -0.90 0.04 0.51 -0.75 4.18 3.07 1fqoA1 ILE 24 HB -0.39 0.09 0.22 -0.04 1.89 1.77 1fqoA1 ILE 24 HG12 -1.77 -0.06 0.01 -0.04 1.49 -0.37 1fqoA1 ILE 24 HG13 -0.77 0.26 0.12 -0.04 1.21 0.78 1fqoA1 ILE 24 HG23 -0.31 -0.01 -0.07 -0.04 0.93 0.49 1fqoA1 ILE 24 HD13 -0.23 -0.04 -0.08 -0.04 0.88 0.49 1fqoA1 ASN 25 H -0.20 0.67 0.05 -0.55 8.53 8.51 1fqoA1 ASN 25 HA -0.09 0.00 0.40 -0.75 4.76 4.32 1fqoA1 ASN 25 HB2 -0.11 0.05 0.12 -0.04 2.88 2.91 1fqoA1 ASN 25 HB3 -0.07 -0.04 0.06 -0.04 2.79 2.70 1fqoA1 ASN 25 HD21 -0.10 0.36 0.18 -0.04 7.03 7.43 1fqoA1 ASN 25 HD22 -0.09 -0.08 -0.00 -0.04 7.74 7.52 1fqoA1 ALA 26 H -0.08 0.38 -0.40 -0.55 8.40 7.75 1fqoA1 ALA 26 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 1fqoA1 ALA 26 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1fqoA1 PHE 27 H 0.08 0.26 -0.46 -0.55 8.34 7.67 1fqoA1 PHE 27 HA -0.02 0.00 0.53 -0.75 4.62 4.38 1fqoA1 PHE 27 HB2 0.06 0.09 0.16 -0.04 3.15 3.42 1fqoA1 PHE 27 HB3 -0.06 0.08 0.20 -0.04 3.06 3.24 1fqoA1 PHE 27 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.10 1fqoA1 PHE 27 HE2 -0.11 0.08 -0.16 -0.04 7.38 7.15 1fqoA1 PHE 27 HZ -0.05 0.02 -0.06 -0.04 7.32 7.18 1fqoA1 LYS 28 H 0.05 0.37 -0.09 -0.55 8.42 8.19 1fqoA1 LYS 28 HA -0.00 -0.03 0.32 -0.75 4.32 3.85 1fqoA1 LYS 28 HB2 -0.12 0.16 -0.02 -0.04 1.87 1.85 1fqoA1 LYS 28 HB3 -0.06 -0.13 0.15 -0.04 1.79 1.71 1fqoA1 LYS 28 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 1fqoA1 LYS 28 HG3 -0.05 0.22 -0.17 -0.04 1.46 1.43 1fqoA1 LYS 28 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.54 1fqoA1 LYS 28 HD3 -0.07 0.03 -0.05 -0.04 1.68 1.55 1fqoA1 LYS 28 HE2 -0.05 -0.07 0.00 -0.04 2.99 2.83 1fqoA1 LYS 28 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 1fqoA1 PRO 29 HA 0.26 0.29 0.52 -0.51 4.44 5.00 1fqoA1 PRO 29 HB2 0.25 0.11 0.10 -0.04 2.28 2.70 1fqoA1 PRO 29 HB3 0.41 -0.02 0.12 -0.04 2.02 2.48 1fqoA1 PRO 29 HG2 0.12 -0.09 0.06 -0.04 2.03 2.09 1fqoA1 PRO 29 HG3 0.07 -0.03 0.03 -0.04 2.03 2.06 1fqoA1 PRO 29 HD2 0.05 0.02 0.16 -0.04 3.68 3.88 1fqoA1 PRO 29 HD3 0.24 0.20 0.12 -0.04 3.65 4.18 1fqoA1 THR 30 H 0.04 0.54 0.18 -0.55 8.28 8.50 1fqoA1 THR 30 HA -0.42 0.18 0.83 -0.75 4.39 4.23 1fqoA1 THR 30 HB -0.15 -0.13 0.15 -0.04 4.32 4.15 1fqoA1 THR 30 HG23 -0.08 0.08 -0.06 -0.04 1.22 1.12 1fqoA1 ALA 31 H -0.38 0.15 0.13 -0.55 8.40 7.75 1fqoA1 ALA 31 HA 0.12 0.16 0.41 -0.75 4.34 4.28 1fqoA1 ALA 31 HB3 0.08 0.00 0.09 -0.04 1.41 1.55 1fqoA1 ASP 32 H -0.04 -0.01 -0.32 -0.55 8.40 7.48 1fqoA1 ASP 32 HA 0.05 0.19 0.66 -0.75 4.63 4.77 1fqoA1 ASP 32 HB2 0.00 0.05 -0.04 -0.04 2.71 2.68 1fqoA1 ASP 32 HB3 0.02 0.02 0.11 -0.04 2.70 2.80 1fqoA1 ARG 33 H 0.05 0.23 -0.60 -0.55 8.46 7.58 1fqoA1 ARG 33 HA 0.17 0.18 0.60 -0.75 4.34 4.53 1fqoA1 ARG 33 HB2 0.04 0.04 -0.16 -0.04 1.90 1.77 1fqoA1 ARG 33 HB3 0.02 -0.14 0.12 -0.04 1.80 1.75 1fqoA1 ARG 33 HG2 0.25 0.08 -0.00 -0.04 1.67 1.95 1fqoA1 ARG 33 HG3 0.10 0.02 0.08 -0.04 1.67 1.82 1fqoA1 ARG 33 HD2 -0.12 -0.08 0.03 -0.04 3.22 3.00 1fqoA1 ARG 33 HD3 -0.23 0.04 0.05 -0.04 3.22 3.04 1fqoA1 PRO 34 HA 0.24 0.15 0.69 -0.51 4.44 5.01 1fqoA1 PRO 34 HB2 0.09 -0.02 -0.10 -0.04 2.28 2.20 1fqoA1 PRO 34 HB3 0.17 -0.01 -0.01 -0.04 2.02 2.13 1fqoA1 PRO 34 HG2 0.16 0.01 -0.07 -0.04 2.03 2.09 1fqoA1 PRO 34 HG3 0.25 0.01 -0.03 -0.04 2.03 2.22 1fqoA1 PRO 34 HD2 0.24 0.13 0.04 -0.04 3.68 4.05 1fqoA1 PRO 34 HD3 0.19 0.13 -0.14 -0.04 3.65 3.78 1fqoA1 PHE 35 H 0.21 0.47 0.39 -0.55 8.34 8.86 1fqoA1 PHE 35 HA -0.61 0.14 0.79 -0.75 4.62 4.17 1fqoA1 PHE 35 HB2 -0.33 0.07 0.12 -0.04 3.15 2.97 1fqoA1 PHE 35 HB3 -0.11 -0.07 0.20 -0.04 3.06 3.05 1fqoA1 PHE 35 HD2 -0.74 0.01 -0.13 -0.04 7.28 6.38 1fqoA1 PHE 35 HE2 -0.14 0.01 -0.13 -0.04 7.38 7.09 1fqoA1 PHE 35 HZ -0.06 -0.01 -0.14 -0.04 7.32 7.07 1fqoA1 VAL 36 H 0.11 0.18 0.22 -0.55 8.24 8.20 1fqoA1 VAL 36 HA -0.10 0.38 1.05 -0.75 4.13 4.70 1fqoA1 VAL 36 HB -0.39 -0.08 0.35 -0.04 2.12 1.97 1fqoA1 VAL 36 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 1fqoA1 VAL 36 HG23 -0.17 0.03 -0.09 -0.04 0.95 0.68 1fqoA1 LEU 37 H -0.01 0.86 0.42 -0.55 8.37 9.09 1fqoA1 LEU 37 HA -0.07 0.22 0.99 -0.75 4.35 4.74 1fqoA1 LEU 37 HB2 0.22 0.05 0.02 -0.04 1.64 1.89 1fqoA1 LEU 37 HB3 0.10 -0.09 0.05 -0.04 1.64 1.65 1fqoA1 LEU 37 HG 0.39 0.01 -0.06 -0.04 1.64 1.94 1fqoA1 LEU 37 HD13 0.21 -0.02 -0.10 -0.04 0.93 0.97 1fqoA1 LEU 37 HD23 0.09 0.05 0.01 -0.04 0.89 1.00 1fqoA1 GLY 38 H -0.35 0.64 0.50 -0.55 8.43 8.67 1fqoA1 GLY 38 HA2 -0.53 0.27 1.03 -0.51 4.01 4.26 1fqoA1 GLY 38 HA3 -2.18 -0.06 0.41 -0.51 4.01 1.67 1fqoA1 LEU 39 H 0.00 0.59 0.51 -0.55 8.37 8.93 1fqoA1 LEU 39 HA 0.08 0.26 1.10 -0.75 4.35 5.03 1fqoA1 LEU 39 HB2 0.08 -0.07 0.01 -0.04 1.64 1.62 1fqoA1 LEU 39 HB3 0.11 0.07 0.04 -0.04 1.64 1.82 1fqoA1 LEU 39 HG 0.02 -0.01 -0.53 -0.04 1.64 1.09 1fqoA1 LEU 39 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1fqoA1 LEU 39 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 1fqoA1 PRO 40 HA -0.10 -0.03 0.90 -0.51 4.44 4.70 1fqoA1 PRO 40 HB2 -0.14 0.04 0.10 -0.04 2.28 2.25 1fqoA1 PRO 40 HB3 -0.04 0.04 0.15 -0.04 2.02 2.12 1fqoA1 PRO 40 HG2 -0.08 0.01 -0.16 -0.04 2.03 1.76 1fqoA1 PRO 40 HG3 -0.06 -0.01 -0.24 -0.04 2.03 1.68 1fqoA1 PRO 40 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1fqoA1 PRO 40 HD3 0.05 0.42 0.14 -0.04 3.65 4.21 1fqoA1 THR 41 H -0.44 0.03 0.13 -0.55 8.28 7.45 1fqoA1 THR 41 HA -0.70 0.28 0.77 -0.75 4.39 3.98 1fqoA1 THR 41 HB -1.64 -0.08 0.17 -0.04 4.32 2.72 1fqoA1 THR 41 HG23 -0.50 0.00 -0.08 -0.04 1.22 0.60 1fqoA1 GLY 42 H -1.09 0.15 0.10 -0.55 8.43 7.06 1fqoA1 GLY 42 HA2 -0.15 0.05 0.32 -0.51 4.01 3.72 1fqoA1 GLY 42 HA3 -0.10 0.12 0.76 -0.51 4.01 4.27 1fqoA1 GLY 43 H 0.23 0.12 0.14 -0.55 8.43 8.37 1fqoA1 GLY 43 HA2 0.22 0.16 0.48 -0.51 4.01 4.35 1fqoA1 GLY 43 HA3 0.26 0.04 0.32 -0.51 4.01 4.12 1fqoA1 THR 44 H 0.07 0.05 -0.07 -0.55 8.28 7.77 1fqoA1 THR 44 HA 0.04 -0.01 0.29 -0.75 4.39 3.96 1fqoA1 THR 44 HB -0.01 0.10 0.02 -0.04 4.32 4.39 1fqoA1 THR 44 HG23 -0.02 0.05 -0.17 -0.04 1.22 1.04 1fqoA1 PRO 45 HA -0.11 0.08 0.44 -0.51 4.44 4.33 1fqoA1 PRO 45 HB2 -0.61 0.04 0.01 -0.04 2.28 1.68 1fqoA1 PRO 45 HB3 -0.21 0.05 -0.08 -0.04 2.02 1.73 1fqoA1 PRO 45 HG2 0.24 0.09 -0.29 -0.04 2.03 2.04 1fqoA1 PRO 45 HG3 -0.01 0.12 -0.38 -0.04 2.03 1.72 1fqoA1 PRO 45 HD2 0.03 0.11 -0.82 -0.04 3.68 2.96 1fqoA1 PRO 45 HD3 -0.04 0.07 -0.20 -0.04 3.65 3.44 1fqoA1 MET 46 H 0.09 0.45 -0.57 -0.55 8.47 7.89 1fqoA1 MET 46 HA 0.18 0.10 0.31 -0.75 4.52 4.36 1fqoA1 MET 46 HB2 0.09 0.01 0.14 -0.04 2.15 2.36 1fqoA1 MET 46 HB3 0.08 -0.01 0.03 -0.04 2.03 2.08 1fqoA1 MET 46 HG2 0.19 0.13 0.10 -0.04 2.63 3.01 1fqoA1 MET 46 HG3 0.14 -0.05 0.06 -0.04 2.56 2.67 1fqoA1 MET 46 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1fqoA1 THR 47 H 0.03 0.20 -0.06 -0.55 8.28 7.91 1fqoA1 THR 47 HA 0.03 0.09 0.38 -0.75 4.39 4.15 1fqoA1 THR 47 HB 0.02 0.01 0.11 -0.04 4.32 4.42 1fqoA1 THR 47 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.07 1fqoA1 THR 48 H -0.06 0.18 -0.43 -0.55 8.28 7.43 1fqoA1 THR 48 HA -0.03 0.13 0.60 -0.75 4.39 4.34 1fqoA1 THR 48 HB -0.32 0.14 0.05 -0.04 4.32 4.14 1fqoA1 THR 48 HG23 -0.12 0.01 -0.11 -0.04 1.22 0.96 1fqoA1 TYR 49 H -0.10 0.54 0.00 -0.55 8.29 8.18 1fqoA1 TYR 49 HA -0.14 0.05 0.48 -0.75 4.56 4.20 1fqoA1 TYR 49 HB2 -0.04 0.04 0.16 -0.04 3.06 3.17 1fqoA1 TYR 49 HB3 -0.03 0.21 0.04 -0.04 2.98 3.15 1fqoA1 TYR 49 HD2 -0.32 -0.04 -0.10 -0.04 7.15 6.65 1fqoA1 TYR 49 HE2 -0.28 0.01 -0.06 -0.04 6.85 6.47 1fqoA1 LYS 50 H 0.09 0.41 -0.14 -0.55 8.42 8.22 1fqoA1 LYS 50 HA 0.06 0.08 0.34 -0.75 4.32 4.05 1fqoA1 LYS 50 HB2 0.05 0.10 0.18 -0.04 1.87 2.15 1fqoA1 LYS 50 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 1fqoA1 LYS 50 HG2 0.02 -0.07 -0.00 -0.04 1.46 1.37 1fqoA1 LYS 50 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 1fqoA1 LYS 50 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 1fqoA1 LYS 50 HD3 0.04 0.06 -0.00 -0.04 1.68 1.73 1fqoA1 LYS 50 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1fqoA1 LYS 50 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1fqoA1 ALA 51 H 0.04 0.40 -0.22 -0.55 8.40 8.08 1fqoA1 ALA 51 HA 0.05 0.00 0.40 -0.75 4.34 4.03 1fqoA1 ALA 51 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1fqoA1 LEU 52 H 0.08 0.51 -0.28 -0.55 8.37 8.14 1fqoA1 LEU 52 HA 0.17 0.00 0.38 -0.75 4.35 4.15 1fqoA1 LEU 52 HB2 0.14 0.12 0.21 -0.04 1.64 2.07 1fqoA1 LEU 52 HB3 0.33 -0.03 -0.07 -0.04 1.64 1.83 1fqoA1 LEU 52 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1fqoA1 LEU 52 HD13 -0.16 -0.02 -0.09 -0.04 0.93 0.62 1fqoA1 LEU 52 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.07 1fqoA1 VAL 53 H 0.19 0.65 -0.07 -0.55 8.24 8.46 1fqoA1 VAL 53 HA 0.23 0.01 0.38 -0.75 4.13 3.99 1fqoA1 VAL 53 HB 0.06 0.07 0.14 -0.04 2.12 2.35 1fqoA1 VAL 53 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 1fqoA1 VAL 53 HG23 0.20 0.09 0.07 -0.04 0.95 1.26 1fqoA1 GLU 54 H 0.08 0.47 -0.21 -0.55 8.60 8.41 1fqoA1 GLU 54 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1fqoA1 GLU 54 HB2 0.05 0.12 0.21 -0.04 2.09 2.42 1fqoA1 GLU 54 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.93 1fqoA1 GLU 54 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1fqoA1 GLU 54 HG3 0.02 0.14 0.05 -0.04 2.34 2.51 1fqoA1 MET 55 H 0.09 0.63 -0.02 -0.55 8.47 8.62 1fqoA1 MET 55 HA 0.03 -0.01 0.31 -0.75 4.52 4.09 1fqoA1 MET 55 HB2 0.11 0.13 0.08 -0.04 2.15 2.43 1fqoA1 MET 55 HB3 0.04 -0.06 -0.02 -0.04 2.03 1.94 1fqoA1 MET 55 HG2 0.02 -0.05 0.02 -0.04 2.63 2.58 1fqoA1 MET 55 HG3 0.04 0.13 0.09 -0.04 2.56 2.78 1fqoA1 MET 55 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.99 1fqoA1 HIS 56 H 0.24 0.46 -0.46 -0.55 8.41 8.11 1fqoA1 HIS 56 HA 0.07 0.02 0.59 -0.75 4.63 4.55 1fqoA1 HIS 56 HB2 0.40 -0.05 0.05 -0.04 3.26 3.62 1fqoA1 HIS 56 HB3 0.17 0.16 0.20 -0.04 3.20 3.68 1fqoA1 HIS 56 HD2 0.07 0.21 0.07 -0.04 6.97 7.28 1fqoA1 HIS 56 HE1 0.05 -0.05 0.11 -0.04 7.75 7.82 1fqoA1 LYS 57 H 0.08 0.65 0.12 -0.55 8.42 8.72 1fqoA1 LYS 57 HA -0.21 0.03 0.52 -0.75 4.32 3.90 1fqoA1 LYS 57 HB2 0.01 0.11 0.22 -0.04 1.87 2.17 1fqoA1 LYS 57 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1fqoA1 LYS 57 HG2 0.02 -0.03 0.12 -0.04 1.46 1.53 1fqoA1 LYS 57 HG3 0.09 0.19 0.15 -0.04 1.46 1.85 1fqoA1 LYS 57 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1fqoA1 LYS 57 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1fqoA1 LYS 57 HE2 0.01 0.08 -0.14 -0.04 2.99 2.91 1fqoA1 LYS 57 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1fqoA1 ALA 58 H -0.02 0.36 -0.47 -0.55 8.40 7.72 1fqoA1 ALA 58 HA -0.03 0.07 0.64 -0.75 4.34 4.27 1fqoA1 ALA 58 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1fqoA1 GLY 59 H -0.11 0.50 -0.43 -0.55 8.43 7.85 1fqoA1 GLY 59 HA2 -0.09 0.05 0.32 -0.51 4.01 3.78 1fqoA1 GLY 59 HA3 -0.05 0.02 0.42 -0.51 4.01 3.89 1fqoA1 GLN 60 H -0.02 0.57 0.03 -0.55 8.47 8.50 1fqoA1 GLN 60 HA -0.04 0.13 0.68 -0.75 4.36 4.38 1fqoA1 GLN 60 HB2 -0.01 0.10 0.11 -0.04 2.15 2.31 1fqoA1 GLN 60 HB3 -0.03 -0.07 -0.00 -0.04 2.02 1.88 1fqoA1 GLN 60 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 1fqoA1 GLN 60 HG3 -0.03 0.06 -0.10 -0.04 2.39 2.28 1fqoA1 GLN 60 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1fqoA1 GLN 60 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 1fqoA1 VAL 61 H 0.01 0.27 0.01 -0.55 8.24 7.97 1fqoA1 VAL 61 HA -0.13 0.23 0.79 -0.75 4.13 4.26 1fqoA1 VAL 61 HB -0.29 -0.06 -0.33 -0.04 2.12 1.39 1fqoA1 VAL 61 HG13 -0.39 0.02 -0.03 -0.04 0.97 0.52 1fqoA1 VAL 61 HG23 0.02 0.02 -0.37 -0.04 0.95 0.58 1fqoA1 SER 62 H -0.25 0.32 0.10 -0.55 8.46 8.09 1fqoA1 SER 62 HA 0.09 0.14 0.90 -0.75 4.49 4.86 1fqoA1 SER 62 HB2 0.00 0.11 -0.11 -0.04 3.95 3.91 1fqoA1 SER 62 HB3 -0.05 0.06 0.08 -0.04 3.93 3.98 1fqoA1 PHE 63 H 0.06 0.15 0.04 -0.55 8.34 8.03 1fqoA1 PHE 63 HA -0.01 0.21 0.67 -0.75 4.62 4.74 1fqoA1 PHE 63 HB2 -0.18 -0.08 -0.14 -0.04 3.15 2.71 1fqoA1 PHE 63 HB3 -0.05 0.07 0.05 -0.04 3.06 3.09 1fqoA1 PHE 63 HD2 -0.12 -0.01 -0.09 -0.04 7.28 7.02 1fqoA1 PHE 63 HE2 0.13 0.05 -0.15 -0.04 7.38 7.36 1fqoA1 PHE 63 HZ 0.18 0.00 -0.14 -0.04 7.32 7.32 1fqoA1 LYS 64 H -0.03 -0.00 -0.34 -0.55 8.42 7.49 1fqoA1 LYS 64 HA -0.11 0.21 0.44 -0.75 4.32 4.11 1fqoA1 LYS 64 HB2 -0.10 -0.00 0.11 -0.04 1.87 1.84 1fqoA1 LYS 64 HB3 -0.16 -0.02 0.03 -0.04 1.79 1.60 1fqoA1 LYS 64 HG2 -0.25 -0.02 -0.03 -0.04 1.46 1.12 1fqoA1 LYS 64 HG3 -1.10 0.03 -0.26 -0.04 1.46 0.08 1fqoA1 LYS 64 HD2 -0.22 0.04 0.14 -0.04 1.69 1.60 1fqoA1 LYS 64 HD3 -0.12 0.02 0.06 -0.04 1.68 1.60 1fqoA1 LYS 64 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.84 1fqoA1 LYS 64 HE3 -0.18 -0.01 -0.02 -0.04 2.99 2.74 1fqoA1 HIS 65 H -0.01 0.11 -0.33 -0.55 8.41 7.64 1fqoA1 HIS 65 HA 0.05 0.26 0.89 -0.75 4.63 5.07 1fqoA1 HIS 65 HB2 0.05 0.08 -0.12 -0.04 3.26 3.24 1fqoA1 HIS 65 HB3 0.09 0.08 -0.14 -0.04 3.20 3.18 1fqoA1 HIS 65 HD2 0.05 0.07 -0.18 -0.04 6.97 6.87 1fqoA1 HIS 65 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1fqoA1 VAL 66 H 0.08 0.52 -0.36 -0.55 8.24 7.93 1fqoA1 VAL 66 HA 0.16 0.21 1.08 -0.75 4.13 4.83 1fqoA1 VAL 66 HB 0.27 0.00 0.11 -0.04 2.12 2.46 1fqoA1 VAL 66 HG13 0.31 -0.01 -0.19 -0.04 0.97 1.05 1fqoA1 VAL 66 HG23 0.09 -0.03 -0.08 -0.04 0.95 0.89 1fqoA1 VAL 67 H -0.00 0.65 0.32 -0.55 8.24 8.66 1fqoA1 VAL 67 HA -0.14 0.25 1.01 -0.75 4.13 4.49 1fqoA1 VAL 67 HB -0.40 -0.05 0.07 -0.04 2.12 1.69 1fqoA1 VAL 67 HG13 -0.66 0.01 -0.10 -0.04 0.97 0.18 1fqoA1 VAL 67 HG23 -0.24 -0.01 -0.07 -0.04 0.95 0.58 1fqoA1 THR 68 H -0.22 0.64 0.36 -0.55 8.28 8.51 1fqoA1 THR 68 HA -0.03 0.35 1.21 -0.75 4.39 5.16 1fqoA1 THR 68 HB 0.13 -0.01 0.07 -0.04 4.32 4.46 1fqoA1 THR 68 HG23 0.18 0.01 -0.20 -0.04 1.22 1.17 1fqoA1 PHE 69 H 0.03 0.64 0.46 -0.55 8.34 8.91 1fqoA1 PHE 69 HA 0.05 0.20 0.81 -0.75 4.62 4.93 1fqoA1 PHE 69 HB2 -0.24 -0.04 0.03 -0.04 3.15 2.86 1fqoA1 PHE 69 HB3 -0.05 0.00 -0.04 -0.04 3.06 2.93 1fqoA1 PHE 69 HD2 -0.54 -0.05 -0.19 -0.04 7.28 6.46 1fqoA1 PHE 69 HE2 -0.30 0.00 -0.17 -0.04 7.38 6.87 1fqoA1 PHE 69 HZ 0.15 0.12 -0.34 -0.04 7.32 7.21 1fqoA1 ASN 70 H 0.41 0.26 0.23 -0.55 8.53 8.88 1fqoA1 ASN 70 HA 0.20 0.26 1.14 -0.75 4.76 5.61 1fqoA1 ASN 70 HB2 0.22 -0.03 0.20 -0.04 2.88 3.23 1fqoA1 ASN 70 HB3 0.14 -0.10 0.12 -0.04 2.79 2.90 1fqoA1 ASN 70 HD21 -0.01 0.04 -0.19 -0.04 7.03 6.84 1fqoA1 ASN 70 HD22 -0.02 -0.14 -0.06 -0.04 7.74 7.49 1fqoA1 MET 71 H 0.16 0.48 0.36 -0.55 8.47 8.93 1fqoA1 MET 71 HA 0.27 0.11 0.47 -0.75 4.52 4.62 1fqoA1 MET 71 HB2 -0.08 -0.06 0.22 -0.04 2.15 2.19 1fqoA1 MET 71 HB3 -0.14 -0.13 0.02 -0.04 2.03 1.74 1fqoA1 MET 71 HG2 -0.27 0.02 -0.04 -0.04 2.63 2.30 1fqoA1 MET 71 HG3 0.32 0.21 -0.08 -0.04 2.56 2.97 1fqoA1 MET 71 HE3 -0.20 -0.04 0.08 -0.04 2.10 1.89 1fqoA1 ASP 72 H 0.03 0.19 0.07 -0.55 8.40 8.14 1fqoA1 ASP 72 HA 0.04 0.21 0.62 -0.75 4.63 4.74 1fqoA1 ASP 72 HB2 0.21 -0.04 0.12 -0.04 2.71 2.95 1fqoA1 ASP 72 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1fqoA1 GLU 73 H 0.11 0.54 0.30 -0.55 8.60 9.00 1fqoA1 GLU 73 HA 0.10 -0.00 0.60 -0.75 4.29 4.24 1fqoA1 GLU 73 HB2 0.13 0.14 -0.05 -0.04 2.09 2.27 1fqoA1 GLU 73 HB3 0.04 -0.06 -0.14 -0.04 1.99 1.79 1fqoA1 GLU 73 HG2 0.09 0.05 0.06 -0.04 2.34 2.49 1fqoA1 GLU 73 HG3 0.05 0.31 0.01 -0.04 2.34 2.67 1fqoA1 TYR 74 H -0.22 0.05 0.22 -0.55 8.29 7.78 1fqoA1 TYR 74 HA -0.08 0.18 0.72 -0.75 4.56 4.63 1fqoA1 TYR 74 HB2 -0.16 -0.10 0.18 -0.04 3.06 2.93 1fqoA1 TYR 74 HB3 -0.12 0.13 0.04 -0.04 2.98 2.99 1fqoA1 TYR 74 HD2 -0.29 0.04 0.07 -0.04 7.15 6.93 1fqoA1 TYR 74 HE2 -0.13 0.07 -0.03 -0.04 6.85 6.73 1fqoA1 VAL 75 H 0.12 0.65 0.34 -0.55 8.24 8.80 1fqoA1 VAL 75 HA 0.05 0.15 0.85 -0.75 4.13 4.42 1fqoA1 VAL 75 HB 0.14 -0.04 -0.04 -0.04 2.12 2.14 1fqoA1 VAL 75 HG13 0.02 0.05 -0.12 -0.04 0.97 0.87 1fqoA1 VAL 75 HG23 0.04 -0.03 -0.13 -0.04 0.95 0.79 1fqoA1 GLY 76 H 0.02 0.43 0.06 -0.55 8.43 8.40 1fqoA1 GLY 76 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1fqoA1 GLY 76 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 1fqoA1 LEU 77 H 0.02 0.09 -0.51 -0.55 8.37 7.43 1fqoA1 LEU 77 HA -0.04 0.24 0.74 -0.75 4.35 4.53 1fqoA1 LEU 77 HB2 -0.05 -0.01 -0.13 -0.04 1.64 1.41 1fqoA1 LEU 77 HB3 0.03 -0.10 -0.02 -0.04 1.64 1.51 1fqoA1 LEU 77 HG -0.25 -0.00 -0.03 -0.04 1.64 1.32 1fqoA1 LEU 77 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1fqoA1 LEU 77 HD23 -0.28 0.03 0.04 -0.04 0.89 0.64 1fqoA1 PRO 78 HA 0.02 0.03 0.48 -0.51 4.44 4.46 1fqoA1 PRO 78 HB2 0.11 -0.08 0.10 -0.04 2.28 2.37 1fqoA1 PRO 78 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 1fqoA1 PRO 78 HG2 0.07 0.08 0.09 -0.04 2.03 2.22 1fqoA1 PRO 78 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1fqoA1 PRO 78 HD2 0.06 0.07 0.22 -0.04 3.68 3.98 1fqoA1 PRO 78 HD3 0.01 0.35 0.26 -0.04 3.65 4.22 1fqoA1 LYS 79 H -0.01 0.16 0.19 -0.55 8.42 8.21 1fqoA1 LYS 79 HA 0.02 0.02 0.39 -0.75 4.32 4.00 1fqoA1 LYS 79 HB2 -0.12 -0.01 0.15 -0.04 1.87 1.86 1fqoA1 LYS 79 HB3 -0.16 0.02 0.06 -0.04 1.79 1.68 1fqoA1 LYS 79 HG2 -0.63 -0.02 0.04 -0.04 1.46 0.81 1fqoA1 LYS 79 HG3 -0.45 -0.02 0.05 -0.04 1.46 1.00 1fqoA1 LYS 79 HD2 -0.54 0.03 -0.13 -0.04 1.69 1.00 1fqoA1 LYS 79 HD3 -1.54 0.04 -0.06 -0.04 1.68 0.09 1fqoA1 LYS 79 HE2 -0.19 -0.04 -0.00 -0.04 2.99 2.71 1fqoA1 LYS 79 HE3 -0.23 0.05 -0.03 -0.04 2.99 2.74 1fqoA1 GLU 80 H 0.01 0.01 -0.29 -0.55 8.60 7.78 1fqoA1 GLU 80 HA 0.05 0.14 0.42 -0.75 4.29 4.15 1fqoA1 GLU 80 HB2 0.02 0.02 -0.10 -0.04 2.09 1.99 1fqoA1 GLU 80 HB3 0.01 0.05 0.05 -0.04 1.99 2.07 1fqoA1 GLU 80 HG2 0.00 -0.08 0.01 -0.04 2.34 2.24 1fqoA1 GLU 80 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.35 1fqoA1 HIS 81 H 0.17 0.24 -0.41 -0.55 8.41 7.87 1fqoA1 HIS 81 HA 0.04 0.09 0.40 -0.75 4.63 4.40 1fqoA1 HIS 81 HB2 0.05 -0.01 0.12 -0.04 3.26 3.38 1fqoA1 HIS 81 HB3 0.08 -0.02 0.05 -0.04 3.20 3.27 1fqoA1 HIS 81 HD2 0.06 0.01 0.04 -0.04 6.97 7.04 1fqoA1 HIS 81 HE1 -0.16 0.09 -0.01 -0.04 7.75 7.63 1fqoA1 PRO 82 HA 0.07 0.09 0.33 -0.51 4.44 4.41 1fqoA1 PRO 82 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 1fqoA1 PRO 82 HB3 -0.04 0.05 0.14 -0.04 2.02 2.13 1fqoA1 PRO 82 HG2 -0.26 -0.00 0.07 -0.04 2.03 1.80 1fqoA1 PRO 82 HG3 -0.19 0.06 0.09 -0.04 2.03 1.94 1fqoA1 PRO 82 HD2 -0.83 0.03 0.23 -0.04 3.68 3.07 1fqoA1 PRO 82 HD3 -0.19 0.19 0.24 -0.04 3.65 3.86 1fqoA1 GLU 83 H 0.69 0.05 -0.41 -0.55 8.60 8.38 1fqoA1 GLU 83 HA 0.11 0.20 0.83 -0.75 4.29 4.68 1fqoA1 GLU 83 HB2 -0.18 -0.01 -0.02 -0.04 2.09 1.84 1fqoA1 GLU 83 HB3 -0.34 -0.05 0.10 -0.04 1.99 1.65 1fqoA1 GLU 83 HG2 -0.06 -0.08 -0.05 -0.04 2.34 2.11 1fqoA1 GLU 83 HG3 -0.67 0.20 0.02 -0.04 2.34 1.85 1fqoA1 SER 84 H 0.28 0.60 -0.18 -0.55 8.46 8.61 1fqoA1 SER 84 HA 0.17 0.04 0.58 -0.75 4.49 4.52 1fqoA1 SER 84 HB2 0.17 -0.11 0.12 -0.04 3.95 4.08 1fqoA1 SER 84 HB3 0.18 0.21 0.07 -0.04 3.93 4.35 1fqoA1 TYR 85 H 0.13 0.09 0.23 -0.55 8.29 8.19 1fqoA1 TYR 85 HA 0.12 0.13 0.49 -0.75 4.56 4.55 1fqoA1 TYR 85 HB2 0.07 -0.00 0.25 -0.04 3.06 3.34 1fqoA1 TYR 85 HB3 0.02 0.07 0.13 -0.04 2.98 3.16 1fqoA1 TYR 85 HD2 -0.04 0.14 -0.27 -0.04 7.15 6.94 1fqoA1 TYR 85 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.71 1fqoA1 TYR 86 H 0.38 0.03 -0.14 -0.55 8.29 8.01 1fqoA1 TYR 86 HA 0.25 0.11 0.39 -0.75 4.56 4.55 1fqoA1 TYR 86 HB2 0.17 -0.01 0.10 -0.04 3.06 3.28 1fqoA1 TYR 86 HB3 0.16 0.03 0.13 -0.04 2.98 3.25 1fqoA1 TYR 86 HD2 0.16 0.05 -0.15 -0.04 7.15 7.17 1fqoA1 TYR 86 HE2 0.02 0.03 -0.09 -0.04 6.85 6.78 1fqoA1 SER 87 H 0.38 0.12 -0.26 -0.55 8.46 8.15 1fqoA1 SER 87 HA 0.18 0.04 0.37 -0.75 4.49 4.33 1fqoA1 SER 87 HB2 0.21 0.16 -0.02 -0.04 3.95 4.25 1fqoA1 SER 87 HB3 0.13 -0.02 -0.01 -0.04 3.93 3.98 1fqoA1 PHE 88 H 0.31 0.42 -0.21 -0.55 8.34 8.32 1fqoA1 PHE 88 HA -0.03 0.06 0.40 -0.75 4.62 4.30 1fqoA1 PHE 88 HB2 0.07 0.09 0.07 -0.04 3.15 3.34 1fqoA1 PHE 88 HB3 0.04 0.01 0.13 -0.04 3.06 3.20 1fqoA1 PHE 88 HD2 -0.18 0.06 -0.17 -0.04 7.28 6.96 1fqoA1 PHE 88 HE2 -0.10 0.06 -0.05 -0.04 7.38 7.25 1fqoA1 PHE 88 HZ 0.04 0.07 -0.07 -0.04 7.32 7.33 1fqoA1 MET 89 H 0.11 0.52 -0.22 -0.55 8.47 8.33 1fqoA1 MET 89 HA -0.41 0.05 0.38 -0.75 4.52 3.78 1fqoA1 MET 89 HB2 -0.21 0.11 0.11 -0.04 2.15 2.12 1fqoA1 MET 89 HB3 -1.15 -0.04 -0.02 -0.04 2.03 0.77 1fqoA1 MET 89 HG2 0.05 0.08 0.06 -0.04 2.63 2.77 1fqoA1 MET 89 HG3 -0.06 -0.03 -0.04 -0.04 2.56 2.39 1fqoA1 MET 89 HE3 -0.52 -0.01 -0.05 -0.04 2.10 1.48 1fqoA1 HIS 90 H -0.12 0.44 -0.20 -0.55 8.41 7.99 1fqoA1 HIS 90 HA -0.10 -0.07 0.57 -0.75 4.63 4.28 1fqoA1 HIS 90 HB2 -0.18 0.10 0.17 -0.04 3.26 3.32 1fqoA1 HIS 90 HB3 -0.13 0.00 -0.01 -0.04 3.20 3.02 1fqoA1 HIS 90 HD2 -0.05 0.01 -0.04 -0.04 6.97 6.85 1fqoA1 HIS 90 HE1 -0.57 -0.04 -0.05 -0.04 7.75 7.05 1fqoA1 ARG 91 H -0.10 0.65 -0.02 -0.55 8.46 8.43 1fqoA1 ARG 91 HA -0.13 0.03 0.33 -0.75 4.34 3.82 1fqoA1 ARG 91 HB2 -0.06 -0.01 0.13 -0.04 1.90 1.91 1fqoA1 ARG 91 HB3 -0.18 0.07 0.19 -0.04 1.80 1.83 1fqoA1 ARG 91 HG2 -0.10 0.01 -0.17 -0.04 1.67 1.36 1fqoA1 ARG 91 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.58 1fqoA1 ARG 91 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.07 1fqoA1 ARG 91 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1fqoA1 ASN 92 H -0.41 0.55 -0.10 -0.55 8.53 8.03 1fqoA1 ASN 92 HA -0.10 0.13 0.47 -0.75 4.76 4.50 1fqoA1 ASN 92 HB2 -0.87 0.11 0.06 -0.04 2.88 2.14 1fqoA1 ASN 92 HB3 -0.40 -0.07 0.06 -0.04 2.79 2.33 1fqoA1 ASN 92 HD21 -0.84 -0.08 0.02 -0.04 7.03 6.09 1fqoA1 ASN 92 HD22 -2.30 0.08 0.05 -0.04 7.74 5.53 1fqoA1 PHE 93 H -0.36 0.27 -0.33 -0.55 8.34 7.37 1fqoA1 PHE 93 HA -0.17 0.17 0.87 -0.75 4.62 4.74 1fqoA1 PHE 93 HB2 -0.94 -0.02 -0.25 -0.04 3.15 1.90 1fqoA1 PHE 93 HB3 -0.92 0.02 0.10 -0.04 3.06 2.22 1fqoA1 PHE 93 HD2 -0.33 0.03 -0.02 -0.04 7.28 6.92 1fqoA1 PHE 93 HE2 -0.25 0.01 -0.13 -0.04 7.38 6.97 1fqoA1 PHE 93 HZ -1.40 0.01 -0.12 -0.04 7.32 5.77 1fqoA1 PHE 94 H -0.62 0.49 0.23 -0.55 8.34 7.89 1fqoA1 PHE 94 HA -0.62 0.03 0.38 -0.75 4.62 3.66 1fqoA1 PHE 94 HB2 -0.49 -0.07 0.13 -0.04 3.15 2.68 1fqoA1 PHE 94 HB3 -0.33 0.04 0.00 -0.04 3.06 2.73 1fqoA1 PHE 94 HD2 -0.96 -0.02 -0.12 -0.04 7.28 6.15 1fqoA1 PHE 94 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.10 1fqoA1 PHE 94 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.09 1fqoA1 ASP 95 H -0.24 0.50 0.01 -0.55 8.40 8.12 1fqoA1 ASP 95 HA -0.12 0.02 0.36 -0.75 4.63 4.14 1fqoA1 ASP 95 HB2 -0.56 0.18 0.00 -0.04 2.71 2.29 1fqoA1 ASP 95 HB3 -0.24 -0.06 0.07 -0.04 2.70 2.44 1fqoA1 HIS 96 H -0.33 0.36 -0.64 -0.55 8.41 7.25 1fqoA1 HIS 96 HA -0.04 0.18 1.01 -0.75 4.63 5.03 1fqoA1 HIS 96 HB2 -0.10 0.08 -0.04 -0.04 3.26 3.16 1fqoA1 HIS 96 HB3 -0.01 -0.07 0.08 -0.04 3.20 3.16 1fqoA1 HIS 96 HD2 -0.07 0.08 -0.35 -0.04 6.97 6.59 1fqoA1 HIS 96 HE1 -0.04 -0.08 -0.06 -0.04 7.75 7.53 1fqoA1 VAL 97 H -0.30 0.32 0.10 -0.55 8.24 7.82 1fqoA1 VAL 97 HA -0.28 0.25 1.06 -0.75 4.13 4.41 1fqoA1 VAL 97 HB -0.52 -0.15 0.06 -0.04 2.12 1.46 1fqoA1 VAL 97 HG13 -0.42 0.02 -0.13 -0.04 0.97 0.40 1fqoA1 VAL 97 HG23 -1.05 0.03 -0.07 -0.04 0.95 -0.18 1fqoA1 ASP 98 H -0.38 0.10 0.08 -0.55 8.40 7.66 1fqoA1 ASP 98 HA -0.03 0.20 0.50 -0.75 4.63 4.54 1fqoA1 ASP 98 HB2 0.04 0.02 0.17 -0.04 2.71 2.89 1fqoA1 ASP 98 HB3 0.16 0.07 0.09 -0.04 2.70 2.98 1fqoA1 ILE 99 H -0.17 0.32 -0.56 -0.55 8.25 7.29 1fqoA1 ILE 99 HA -0.05 0.29 0.61 -0.75 4.18 4.27 1fqoA1 ILE 99 HB -0.09 -0.11 -0.06 -0.04 1.89 1.58 1fqoA1 ILE 99 HG12 -0.17 0.03 -0.22 -0.04 1.49 1.09 1fqoA1 ILE 99 HG13 -0.04 0.29 0.11 -0.04 1.21 1.53 1fqoA1 ILE 99 HG23 -0.28 -0.01 -0.07 -0.04 0.93 0.53 1fqoA1 ILE 99 HD13 -0.09 -0.04 -0.12 -0.04 0.88 0.59 1fqoA1 PRO 100 HA -0.07 0.03 0.49 -0.51 4.44 4.38 1fqoA1 PRO 100 HB2 -0.05 -0.08 0.06 -0.04 2.28 2.16 1fqoA1 PRO 100 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1fqoA1 PRO 100 HG2 -0.07 0.16 0.17 -0.04 2.03 2.25 1fqoA1 PRO 100 HG3 -0.07 0.01 0.11 -0.04 2.03 2.04 1fqoA1 PRO 100 HD2 -0.07 0.16 0.27 -0.04 3.68 4.00 1fqoA1 PRO 100 HD3 -0.07 0.22 0.36 -0.04 3.65 4.12 1fqoA1 ALA 101 H -0.07 0.15 0.19 -0.55 8.40 8.12 1fqoA1 ALA 101 HA -0.16 0.10 0.28 -0.75 4.34 3.81 1fqoA1 ALA 101 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 1fqoA1 GLU 102 H -0.05 0.04 -0.34 -0.55 8.60 7.70 1fqoA1 GLU 102 HA -0.03 0.11 0.55 -0.75 4.29 4.18 1fqoA1 GLU 102 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1fqoA1 GLU 102 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1fqoA1 GLU 102 HG2 -0.02 0.08 -0.16 -0.04 2.34 2.20 1fqoA1 GLU 102 HG3 0.02 0.05 -0.08 -0.04 2.34 2.28 1fqoA1 ASN 103 H -0.10 0.55 -0.25 -0.55 8.53 8.18 1fqoA1 ASN 103 HA -0.07 0.12 0.71 -0.75 4.76 4.77 1fqoA1 ASN 103 HB2 -0.11 0.18 0.15 -0.04 2.88 3.06 1fqoA1 ASN 103 HB3 -0.09 0.13 0.31 -0.04 2.79 3.09 1fqoA1 ASN 103 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 1fqoA1 ASN 103 HD22 -0.01 0.23 -0.01 -0.04 7.74 7.91 1fqoA1 ILE 104 H -0.18 0.23 -0.35 -0.55 8.25 7.39 1fqoA1 ILE 104 HA -0.30 0.08 0.78 -0.75 4.18 3.99 1fqoA1 ILE 104 HB -0.29 0.13 0.11 -0.04 1.89 1.80 1fqoA1 ILE 104 HG12 -1.06 -0.01 -0.13 -0.04 1.49 0.25 1fqoA1 ILE 104 HG13 -0.44 0.08 -0.22 -0.04 1.21 0.59 1fqoA1 ILE 104 HG23 -0.44 -0.05 -0.21 -0.04 0.93 0.19 1fqoA1 ILE 104 HD13 -0.87 -0.02 -0.10 -0.04 0.88 -0.15 1fqoA1 ASN 105 H -0.21 0.36 0.15 -0.55 8.53 8.29 1fqoA1 ASN 105 HA -0.02 0.14 0.94 -0.75 4.76 5.07 1fqoA1 ASN 105 HB2 -0.93 0.14 0.31 -0.04 2.88 2.35 1fqoA1 ASN 105 HB3 -0.16 -0.11 0.01 -0.04 2.79 2.49 1fqoA1 ASN 105 HD21 -0.41 0.01 -0.23 -0.04 7.03 6.36 1fqoA1 ASN 105 HD22 -0.99 0.34 -0.10 -0.04 7.74 6.95 1fqoA1 LEU 106 H 0.20 0.33 0.13 -0.55 8.37 8.48 1fqoA1 LEU 106 HA 0.27 0.06 0.79 -0.75 4.35 4.71 1fqoA1 LEU 106 HB2 0.25 0.01 -0.04 -0.04 1.64 1.82 1fqoA1 LEU 106 HB3 0.24 -0.02 0.00 -0.04 1.64 1.83 1fqoA1 LEU 106 HG 0.18 -0.00 -0.49 -0.04 1.64 1.28 1fqoA1 LEU 106 HD13 0.32 -0.01 -0.07 -0.04 0.93 1.12 1fqoA1 LEU 106 HD23 0.25 0.02 -0.05 -0.04 0.89 1.07 1fqoA1 LEU 107 H 0.00 0.12 0.03 -0.55 8.37 7.98 1fqoA1 LEU 107 HA -0.18 0.14 0.50 -0.75 4.35 4.06 1fqoA1 LEU 107 HB2 -0.12 -0.03 -0.11 -0.04 1.64 1.34 1fqoA1 LEU 107 HB3 -0.15 -0.04 -0.19 -0.04 1.64 1.23 1fqoA1 LEU 107 HG -1.60 0.06 -0.15 -0.04 1.64 -0.09 1fqoA1 LEU 107 HD13 -0.20 -0.00 -0.28 -0.04 0.93 0.41 1fqoA1 LEU 107 HD23 -0.40 0.00 -0.14 -0.04 0.89 0.31 1fqoA1 ASN 108 H -0.01 0.21 0.06 -0.55 8.53 8.24 1fqoA1 ASN 108 HA 0.03 0.17 0.86 -0.75 4.76 5.07 1fqoA1 ASN 108 HB2 0.04 0.15 0.02 -0.04 2.88 3.05 1fqoA1 ASN 108 HB3 0.02 -0.01 0.19 -0.04 2.79 2.94 1fqoA1 ASN 108 HD21 0.00 0.06 -0.13 -0.04 7.03 6.92 1fqoA1 ASN 108 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 1fqoA1 GLY 109 H 0.03 0.28 0.06 -0.55 8.43 8.26 1fqoA1 GLY 109 HA2 0.01 0.04 0.32 -0.51 4.01 3.88 1fqoA1 GLY 109 HA3 0.03 0.39 0.37 -0.51 4.01 4.30 1fqoA1 ASN 110 H 0.01 0.04 -0.46 -0.55 8.53 7.57 1fqoA1 ASN 110 HA 0.00 0.18 0.82 -0.75 4.76 5.01 1fqoA1 ASN 110 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.82 1fqoA1 ASN 110 HB3 -0.00 0.06 0.11 -0.04 2.79 2.91 1fqoA1 ASN 110 HD21 0.01 0.41 -0.02 -0.04 7.03 7.39 1fqoA1 ASN 110 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.64 1fqoA1 ALA 111 H 0.00 0.33 -0.31 -0.55 8.40 7.87 1fqoA1 ALA 111 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1fqoA1 ALA 111 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1fqoA1 PRO 112 HA -0.01 0.11 0.38 -0.51 4.44 4.42 1fqoA1 PRO 112 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1fqoA1 PRO 112 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 1fqoA1 PRO 112 HG2 0.00 -0.09 0.10 -0.04 2.03 2.00 1fqoA1 PRO 112 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1fqoA1 PRO 112 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1fqoA1 PRO 112 HD3 0.00 0.20 0.22 -0.04 3.65 4.04 1fqoA1 ASP 113 H 0.00 0.16 -0.19 -0.55 8.40 7.83 1fqoA1 ASP 113 HA -0.01 0.19 0.88 -0.75 4.63 4.94 1fqoA1 ASP 113 HB2 0.00 0.11 -0.01 -0.04 2.71 2.77 1fqoA1 ASP 113 HB3 0.01 -0.01 0.16 -0.04 2.70 2.81 1fqoA1 ILE 114 H -0.02 0.29 -0.00 -0.55 8.25 7.97 1fqoA1 ILE 114 HA -0.01 0.09 0.36 -0.75 4.18 3.88 1fqoA1 ILE 114 HB -0.04 0.02 0.12 -0.04 1.89 1.96 1fqoA1 ILE 114 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 1fqoA1 ILE 114 HG13 -0.02 0.16 -0.11 -0.04 1.21 1.20 1fqoA1 ILE 114 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.76 1fqoA1 ILE 114 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.77 1fqoA1 ASP 115 H -0.01 0.13 -0.05 -0.55 8.40 7.93 1fqoA1 ASP 115 HA 0.01 0.10 0.35 -0.75 4.63 4.33 1fqoA1 ASP 115 HB2 0.00 -0.04 0.09 -0.04 2.71 2.73 1fqoA1 ASP 115 HB3 0.01 0.08 -0.00 -0.04 2.70 2.75 1fqoA1 ALA 116 H 0.01 0.05 -0.28 -0.55 8.40 7.63 1fqoA1 ALA 116 HA 0.02 0.08 0.37 -0.75 4.34 4.06 1fqoA1 ALA 116 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 1fqoA1 GLU 117 H 0.02 0.45 -0.17 -0.55 8.60 8.35 1fqoA1 GLU 117 HA 0.05 0.04 0.36 -0.75 4.29 3.99 1fqoA1 GLU 117 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1fqoA1 GLU 117 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 1fqoA1 GLU 117 HG2 -0.00 0.11 0.00 -0.04 2.34 2.41 1fqoA1 GLU 117 HG3 -0.01 0.01 -0.34 -0.04 2.34 1.96 1fqoA1 CYS 118 H 0.03 0.53 -0.14 -0.55 8.50 8.38 1fqoA1 CYS 118 HA 0.06 -0.00 0.41 -0.75 4.58 4.30 1fqoA1 CYS 118 HB2 0.03 0.10 0.11 -0.04 2.97 3.17 1fqoA1 CYS 118 HB3 0.04 0.13 -0.27 -0.04 2.97 2.83 1fqoA1 ARG 119 H 0.05 0.59 -0.09 -0.55 8.46 8.45 1fqoA1 ARG 119 HA 0.06 0.02 0.40 -0.75 4.34 4.06 1fqoA1 ARG 119 HB2 0.03 -0.00 0.11 -0.04 1.90 2.00 1fqoA1 ARG 119 HB3 0.04 0.07 0.18 -0.04 1.80 2.06 1fqoA1 ARG 119 HG2 0.04 0.00 -0.21 -0.04 1.67 1.45 1fqoA1 ARG 119 HG3 0.03 -0.02 0.04 -0.04 1.67 1.69 1fqoA1 ARG 119 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1fqoA1 ARG 119 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1fqoA1 GLN 120 H 0.08 0.61 -0.11 -0.55 8.47 8.51 1fqoA1 GLN 120 HA 0.07 0.02 0.41 -0.75 4.36 4.11 1fqoA1 GLN 120 HB2 0.10 0.07 0.12 -0.04 2.15 2.40 1fqoA1 GLN 120 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 1fqoA1 GLN 120 HG2 0.05 -0.02 0.02 -0.04 2.40 2.41 1fqoA1 GLN 120 HG3 0.05 0.04 0.08 -0.04 2.39 2.52 1fqoA1 GLN 120 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 1fqoA1 GLN 120 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 1fqoA1 TYR 121 H 0.23 0.39 -0.30 -0.55 8.29 8.06 1fqoA1 TYR 121 HA 0.15 0.05 0.37 -0.75 4.56 4.37 1fqoA1 TYR 121 HB2 0.10 0.09 0.13 -0.04 3.06 3.33 1fqoA1 TYR 121 HB3 0.08 0.07 0.06 -0.04 2.98 3.14 1fqoA1 TYR 121 HD2 0.14 -0.00 -0.11 -0.04 7.15 7.13 1fqoA1 TYR 121 HE2 0.20 0.03 -0.27 -0.04 6.85 6.77 1fqoA1 GLU 122 H 0.15 0.41 -0.21 -0.55 8.60 8.40 1fqoA1 GLU 122 HA -0.01 0.02 0.45 -0.75 4.29 3.99 1fqoA1 GLU 122 HB2 0.06 0.21 0.24 -0.04 2.09 2.55 1fqoA1 GLU 122 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 1fqoA1 GLU 122 HG2 0.12 0.02 0.08 -0.04 2.34 2.51 1fqoA1 GLU 122 HG3 0.06 -0.02 0.08 -0.04 2.34 2.42 1fqoA1 GLU 123 H 0.05 0.44 -0.09 -0.55 8.60 8.46 1fqoA1 GLU 123 HA 0.01 0.02 0.36 -0.75 4.29 3.92 1fqoA1 GLU 123 HB2 0.05 0.08 0.19 -0.04 2.09 2.37 1fqoA1 GLU 123 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1fqoA1 GLU 123 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1fqoA1 GLU 123 HG3 0.03 0.10 0.03 -0.04 2.34 2.47 1fqoA1 LYS 124 H 0.07 0.58 -0.19 -0.55 8.42 8.32 1fqoA1 LYS 124 HA 0.06 0.01 0.32 -0.75 4.32 3.96 1fqoA1 LYS 124 HB2 0.14 0.13 0.16 -0.04 1.87 2.26 1fqoA1 LYS 124 HB3 0.32 0.03 -0.06 -0.04 1.79 2.04 1fqoA1 LYS 124 HG2 0.10 -0.05 0.01 -0.04 1.46 1.48 1fqoA1 LYS 124 HG3 0.15 -0.04 -0.02 -0.04 1.46 1.51 1fqoA1 LYS 124 HD2 0.36 0.03 -0.10 -0.04 1.69 1.95 1fqoA1 LYS 124 HD3 0.15 -0.02 0.04 -0.04 1.68 1.81 1fqoA1 LYS 124 HE2 0.10 0.04 -0.03 -0.04 2.99 3.06 1fqoA1 LYS 124 HE3 0.06 -0.06 -0.02 -0.04 2.99 2.93 1fqoA1 ILE 125 H -0.12 0.40 -0.26 -0.55 8.25 7.72 1fqoA1 ILE 125 HA -0.37 0.04 0.32 -0.75 4.18 3.42 1fqoA1 ILE 125 HB -0.22 0.10 0.13 -0.04 1.89 1.87 1fqoA1 ILE 125 HG12 -1.73 -0.03 -0.06 -0.04 1.49 -0.38 1fqoA1 ILE 125 HG13 -0.68 0.24 0.06 -0.04 1.21 0.78 1fqoA1 ILE 125 HG23 -0.29 -0.00 -0.24 -0.04 0.93 0.36 1fqoA1 ILE 125 HD13 -0.29 -0.04 -0.07 -0.04 0.88 0.44 1fqoA1 ARG 126 H -0.06 0.51 -0.12 -0.55 8.46 8.24 1fqoA1 ARG 126 HA -0.03 0.07 0.29 -0.75 4.34 3.92 1fqoA1 ARG 126 HB2 -0.02 -0.07 0.08 -0.04 1.90 1.85 1fqoA1 ARG 126 HB3 -0.02 0.10 0.20 -0.04 1.80 2.04 1fqoA1 ARG 126 HG2 -0.01 -0.11 -0.02 -0.04 1.67 1.49 1fqoA1 ARG 126 HG3 -0.02 0.08 -0.38 -0.04 1.67 1.32 1fqoA1 ARG 126 HD2 -0.01 0.06 0.04 -0.04 3.22 3.26 1fqoA1 ARG 126 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.10 1fqoA1 SER 127 H -0.03 0.41 -0.32 -0.55 8.46 7.98 1fqoA1 SER 127 HA -0.06 -0.01 0.31 -0.75 4.49 3.97 1fqoA1 SER 127 HB2 -0.15 -0.07 0.07 -0.04 3.95 3.75 1fqoA1 SER 127 HB3 -0.07 -0.05 0.05 -0.04 3.93 3.82 1fqoA1 TYR 128 H 0.06 0.40 -0.35 -0.55 8.29 7.85 1fqoA1 TYR 128 HA 0.04 0.07 0.66 -0.75 4.56 4.58 1fqoA1 TYR 128 HB2 0.02 0.12 0.07 -0.04 3.06 3.22 1fqoA1 TYR 128 HB3 0.02 -0.03 0.00 -0.04 2.98 2.93 1fqoA1 TYR 128 HD2 0.18 0.09 0.00 -0.04 7.15 7.37 1fqoA1 TYR 128 HE2 0.07 -0.03 -0.06 -0.04 6.85 6.78 1fqoA1 GLY 129 H 0.04 0.30 -0.24 -0.55 8.43 7.98 1fqoA1 GLY 129 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1fqoA1 GLY 129 HA3 0.03 0.19 0.97 -0.51 4.01 4.70 1fqoA1 LYS 130 H -0.08 0.34 -0.19 -0.55 8.42 7.93 1fqoA1 LYS 130 HA -0.12 0.05 0.49 -0.75 4.32 3.98 1fqoA1 LYS 130 HB2 -0.13 0.08 -0.02 -0.04 1.87 1.77 1fqoA1 LYS 130 HB3 -0.07 0.11 -0.20 -0.04 1.79 1.60 1fqoA1 LYS 130 HG2 -0.09 -0.04 -0.15 -0.04 1.46 1.14 1fqoA1 LYS 130 HG3 -0.46 -0.05 -0.31 -0.04 1.46 0.60 1fqoA1 LYS 130 HD2 0.00 0.01 -0.10 -0.04 1.69 1.57 1fqoA1 LYS 130 HD3 0.08 -0.01 -0.07 -0.04 1.68 1.63 1fqoA1 LYS 130 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.79 1fqoA1 LYS 130 HE3 -0.04 0.09 -0.07 -0.04 2.99 2.93 1fqoA1 ILE 131 H -0.17 0.20 0.07 -0.55 8.25 7.80 1fqoA1 ILE 131 HA -0.35 0.11 0.63 -0.75 4.18 3.81 1fqoA1 ILE 131 HB -0.08 -0.00 0.07 -0.04 1.89 1.84 1fqoA1 ILE 131 HG12 -0.31 0.04 -0.19 -0.04 1.49 0.99 1fqoA1 ILE 131 HG13 -0.32 -0.01 -0.17 -0.04 1.21 0.66 1fqoA1 ILE 131 HG23 -0.32 -0.03 -0.30 -0.04 0.93 0.24 1fqoA1 ILE 131 HD13 -0.30 -0.01 -0.12 -0.04 0.88 0.41 1fqoA1 HIS 132 H -0.58 0.41 0.31 -0.55 8.41 8.01 1fqoA1 HIS 132 HA -0.17 0.07 0.67 -0.75 4.63 4.44 1fqoA1 HIS 132 HB2 -1.40 0.04 0.13 -0.04 3.26 1.99 1fqoA1 HIS 132 HB3 -0.45 0.02 0.07 -0.04 3.20 2.80 1fqoA1 HIS 132 HD2 -0.09 -0.01 0.00 -0.04 6.97 6.83 1fqoA1 HIS 132 HE1 -0.15 0.27 0.15 -0.04 7.75 7.98 1fqoA1 LEU 133 H -0.21 0.34 0.11 -0.55 8.37 8.06 1fqoA1 LEU 133 HA 0.08 0.29 0.71 -0.75 4.35 4.67 1fqoA1 LEU 133 HB2 0.20 0.11 -0.15 -0.04 1.64 1.75 1fqoA1 LEU 133 HB3 0.18 -0.06 0.08 -0.04 1.64 1.81 1fqoA1 LEU 133 HG 0.15 -0.08 -0.27 -0.04 1.64 1.39 1fqoA1 LEU 133 HD13 0.19 0.03 -0.22 -0.04 0.93 0.89 1fqoA1 LEU 133 HD23 0.24 -0.00 -0.11 -0.04 0.89 0.97 1fqoA1 PHE 134 H 0.15 0.84 0.29 -0.55 8.34 9.07 1fqoA1 PHE 134 HA 0.01 0.06 1.08 -0.75 4.62 5.01 1fqoA1 PHE 134 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 1fqoA1 PHE 134 HB3 -0.04 -0.02 0.12 -0.04 3.06 3.07 1fqoA1 PHE 134 HD2 -0.03 0.15 -0.17 -0.04 7.28 7.19 1fqoA1 PHE 134 HE2 -0.01 -0.00 -0.19 -0.04 7.38 7.14 1fqoA1 PHE 134 HZ 0.08 -0.01 -0.31 -0.04 7.32 7.04 1fqoA1 MET 135 H 0.18 0.68 0.25 -0.55 8.47 9.02 1fqoA1 MET 135 HA 0.10 0.29 1.04 -0.75 4.52 5.19 1fqoA1 MET 135 HB2 0.06 -0.00 0.04 -0.04 2.15 2.21 1fqoA1 MET 135 HB3 0.03 0.03 0.21 -0.04 2.03 2.26 1fqoA1 MET 135 HG2 -0.03 -0.06 -0.12 -0.04 2.63 2.38 1fqoA1 MET 135 HG3 0.01 0.08 0.07 -0.04 2.56 2.68 1fqoA1 MET 135 HE3 -0.36 -0.02 -0.06 -0.04 2.10 1.63 1fqoA1 GLY 136 H 0.01 0.68 0.43 -0.55 8.43 9.00 1fqoA1 GLY 136 HA2 -0.02 0.05 0.61 -0.51 4.01 4.14 1fqoA1 GLY 136 HA3 -0.05 0.00 0.35 -0.51 4.01 3.80 1fqoA1 GLY 137 H -0.07 0.08 0.18 -0.55 8.43 8.08 1fqoA1 GLY 137 HA2 -0.03 0.27 0.92 -0.51 4.01 4.65 1fqoA1 GLY 137 HA3 -0.03 -0.04 0.41 -0.51 4.01 3.83 1fqoA1 VAL 138 H -0.01 0.20 0.22 -0.55 8.24 8.11 1fqoA1 VAL 138 HA 0.01 0.35 0.83 -0.75 4.13 4.57 1fqoA1 VAL 138 HB -0.00 0.07 -0.24 -0.04 2.12 1.90 1fqoA1 VAL 138 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1fqoA1 VAL 138 HG23 0.03 0.06 -0.12 -0.04 0.95 0.88 1fqoA1 GLY 139 H -0.22 0.50 0.10 -0.55 8.43 8.26 1fqoA1 GLY 139 HA2 -0.17 0.15 0.70 -0.51 4.01 4.17 1fqoA1 GLY 139 HA3 -1.13 -0.05 0.33 -0.51 4.01 2.65 1fqoA1 ASN 140 H -0.11 0.16 0.16 -0.55 8.53 8.19 1fqoA1 ASN 140 HA 0.00 0.18 0.42 -0.75 4.76 4.60 1fqoA1 ASN 140 HB2 -0.05 -0.10 0.11 -0.04 2.88 2.80 1fqoA1 ASN 140 HB3 -0.01 0.08 0.05 -0.04 2.79 2.87 1fqoA1 ASN 140 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 1fqoA1 ASN 140 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1fqoA1 ASP 141 H -0.21 -0.02 -0.19 -0.55 8.40 7.43 1fqoA1 ASP 141 HA -0.42 0.19 0.56 -0.75 4.63 4.20 1fqoA1 ASP 141 HB2 -0.40 0.11 0.16 -0.04 2.71 2.55 1fqoA1 ASP 141 HB3 -0.20 -0.05 0.07 -0.04 2.70 2.48 1fqoA1 GLY 142 H -0.16 0.42 -0.66 -0.55 8.43 7.49 1fqoA1 GLY 142 HA2 0.18 0.09 0.22 -0.51 4.01 4.00 1fqoA1 GLY 142 HA3 0.21 0.13 0.53 -0.51 4.01 4.37 1fqoA1 HIS 143 H -0.33 -0.11 -0.17 -0.55 8.41 7.26 1fqoA1 HIS 143 HA -0.00 0.15 0.35 -0.75 4.63 4.37 1fqoA1 HIS 143 HB2 0.03 0.12 -0.45 -0.04 3.26 2.91 1fqoA1 HIS 143 HB3 -0.02 -0.03 -0.16 -0.04 3.20 2.96 1fqoA1 HIS 143 HD2 -0.02 0.04 -0.44 -0.04 6.97 6.51 1fqoA1 HIS 143 HE1 0.16 -0.04 -0.01 -0.04 7.75 7.82 1fqoA1 ILE 144 H 0.09 0.29 0.05 -0.55 8.25 8.14 1fqoA1 ILE 144 HA 0.02 0.20 0.70 -0.75 4.18 4.34 1fqoA1 ILE 144 HB 0.01 0.03 -0.14 -0.04 1.89 1.75 1fqoA1 ILE 144 HG12 -0.13 -0.04 -0.17 -0.04 1.49 1.12 1fqoA1 ILE 144 HG13 -0.07 0.05 0.02 -0.04 1.21 1.17 1fqoA1 ILE 144 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1fqoA1 ILE 144 HD13 -0.08 0.03 -0.10 -0.04 0.88 0.68 1fqoA1 ALA 145 H -0.12 0.15 0.01 -0.55 8.40 7.89 1fqoA1 ALA 145 HA -0.33 0.00 0.20 -0.75 4.34 3.46 1fqoA1 ALA 145 HB3 -0.17 0.07 0.02 -0.04 1.41 1.29 1fqoA1 PHE 146 H -0.10 0.22 0.01 -0.55 8.34 7.92 1fqoA1 PHE 146 HA -0.48 0.18 0.73 -0.75 4.62 4.30 1fqoA1 PHE 146 HB2 -0.11 0.03 -0.07 -0.04 3.15 2.96 1fqoA1 PHE 146 HB3 -0.14 -0.01 0.06 -0.04 3.06 2.92 1fqoA1 PHE 146 HD2 -0.36 0.02 -0.14 -0.04 7.28 6.76 1fqoA1 PHE 146 HE2 -0.08 -0.04 -0.16 -0.04 7.38 7.06 1fqoA1 PHE 146 HZ 0.07 0.00 -0.13 -0.04 7.32 7.21 1fqoA1 ASN 147 H -0.02 0.54 -0.33 -0.55 8.53 8.17 1fqoA1 ASN 147 HA 0.02 0.07 0.51 -0.75 4.76 4.61 1fqoA1 ASN 147 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1fqoA1 ASN 147 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 1fqoA1 ASN 147 HD21 -0.04 0.39 -0.14 -0.04 7.03 7.19 1fqoA1 ASN 147 HD22 -0.05 0.25 -0.08 -0.04 7.74 7.82 1fqoA1 GLU 148 H 0.01 0.34 0.05 -0.55 8.60 8.46 1fqoA1 GLU 148 HA 0.07 -0.05 0.36 -0.75 4.29 3.92 1fqoA1 GLU 148 HB2 -0.02 0.08 0.04 -0.04 2.09 2.15 1fqoA1 GLU 148 HB3 -0.02 -0.02 0.13 -0.04 1.99 2.04 1fqoA1 GLU 148 HG2 -0.01 0.18 -0.10 -0.04 2.34 2.37 1fqoA1 GLU 148 HG3 -0.04 0.14 0.04 -0.04 2.34 2.44 1fqoA1 PRO 149 HA -0.16 0.15 0.57 -0.51 4.44 4.49 1fqoA1 PRO 149 HB2 -0.14 -0.04 0.11 -0.04 2.28 2.17 1fqoA1 PRO 149 HB3 -0.21 0.01 0.20 -0.04 2.02 1.98 1fqoA1 PRO 149 HG2 -0.20 -0.08 0.14 -0.04 2.03 1.85 1fqoA1 PRO 149 HG3 -0.30 0.32 0.20 -0.04 2.03 2.21 1fqoA1 PRO 149 HD2 -0.07 0.02 0.20 -0.04 3.68 3.80 1fqoA1 PRO 149 HD3 -0.04 -0.02 0.19 -0.04 3.65 3.74 1fqoA1 ALA 150 H -0.33 0.39 0.16 -0.55 8.40 8.07 1fqoA1 ALA 150 HA -1.32 -0.09 0.19 -0.75 4.34 2.37 1fqoA1 ALA 150 HB3 -0.23 0.04 0.08 -0.04 1.41 1.25 1fqoA1 SER 151 H -0.10 0.32 0.05 -0.55 8.46 8.19 1fqoA1 SER 151 HA -0.00 0.08 0.73 -0.75 4.49 4.54 1fqoA1 SER 151 HB2 0.01 0.08 -0.00 -0.04 3.95 3.99 1fqoA1 SER 151 HB3 0.02 -0.04 0.00 -0.04 3.93 3.87 1fqoA1 SER 152 H 0.05 0.13 0.14 -0.55 8.46 8.23 1fqoA1 SER 152 HA 0.11 0.08 0.44 -0.75 4.49 4.37 1fqoA1 SER 152 HB2 0.05 0.11 0.10 -0.04 3.95 4.17 1fqoA1 SER 152 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 1fqoA1 LEU 153 H 0.06 0.18 0.15 -0.55 8.37 8.21 1fqoA1 LEU 153 HA 0.05 0.14 0.49 -0.75 4.35 4.28 1fqoA1 LEU 153 HB2 0.03 -0.00 0.03 -0.04 1.64 1.66 1fqoA1 LEU 153 HB3 0.04 0.10 0.09 -0.04 1.64 1.84 1fqoA1 LEU 153 HG 0.09 -0.06 -0.04 -0.04 1.64 1.59 1fqoA1 LEU 153 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.75 1fqoA1 LEU 153 HD23 0.08 0.04 -0.10 -0.04 0.89 0.88 1fqoA1 ALA 154 H 0.03 -0.02 -0.41 -0.55 8.40 7.46 1fqoA1 ALA 154 HA 0.02 0.29 0.75 -0.75 4.34 4.64 1fqoA1 ALA 154 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1fqoA1 SER 155 H 0.03 0.27 -0.25 -0.55 8.46 7.96 1fqoA1 SER 155 HA 0.02 0.13 0.50 -0.75 4.49 4.39 1fqoA1 SER 155 HB2 0.02 0.18 0.08 -0.04 3.95 4.19 1fqoA1 SER 155 HB3 0.03 -0.04 0.14 -0.04 3.93 4.01 1fqoA1 ARG 156 H 0.02 0.15 0.15 -0.55 8.46 8.23 1fqoA1 ARG 156 HA 0.02 0.07 0.79 -0.75 4.34 4.47 1fqoA1 ARG 156 HB2 0.02 0.03 0.08 -0.04 1.90 2.00 1fqoA1 ARG 156 HB3 0.03 -0.03 0.18 -0.04 1.80 1.94 1fqoA1 ARG 156 HG2 0.02 0.02 -0.19 -0.04 1.67 1.48 1fqoA1 ARG 156 HG3 0.02 0.04 -0.01 -0.04 1.67 1.69 1fqoA1 ARG 156 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 1fqoA1 ARG 156 HD3 0.02 -0.11 0.05 -0.04 3.22 3.14 1fqoA1 THR 157 H 0.06 0.15 0.17 -0.55 8.28 8.10 1fqoA1 THR 157 HA 0.05 0.39 0.68 -0.75 4.39 4.76 1fqoA1 THR 157 HB 0.11 0.05 0.10 -0.04 4.32 4.54 1fqoA1 THR 157 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.03 1fqoA1 ARG 158 H 0.03 0.58 0.38 -0.55 8.46 8.90 1fqoA1 ARG 158 HA 0.02 0.01 0.49 -0.75 4.34 4.10 1fqoA1 ARG 158 HB2 0.01 -0.08 0.15 -0.04 1.90 1.93 1fqoA1 ARG 158 HB3 0.02 0.12 -0.32 -0.04 1.80 1.59 1fqoA1 ARG 158 HG2 0.02 0.02 -0.13 -0.04 1.67 1.55 1fqoA1 ARG 158 HG3 0.02 0.19 -0.25 -0.04 1.67 1.58 1fqoA1 ARG 158 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1fqoA1 ARG 158 HD3 0.02 0.05 -0.12 -0.04 3.22 3.13 1fqoA1 ILE 159 H -0.00 0.11 0.18 -0.55 8.25 7.99 1fqoA1 ILE 159 HA 0.02 0.23 0.89 -0.75 4.18 4.57 1fqoA1 ILE 159 HB -0.03 -0.05 0.04 -0.04 1.89 1.82 1fqoA1 ILE 159 HG12 -0.03 0.01 -0.20 -0.04 1.49 1.24 1fqoA1 ILE 159 HG13 0.01 0.03 0.03 -0.04 1.21 1.25 1fqoA1 ILE 159 HG23 -0.04 -0.01 0.04 -0.04 0.93 0.88 1fqoA1 ILE 159 HD13 -0.21 -0.01 -0.06 -0.04 0.88 0.57 1fqoA1 LYS 160 H 0.05 0.59 0.42 -0.55 8.42 8.92 1fqoA1 LYS 160 HA 0.04 0.11 0.74 -0.75 4.32 4.45 1fqoA1 LYS 160 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 1fqoA1 LYS 160 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1fqoA1 LYS 160 HG2 0.03 -0.02 -0.63 -0.04 1.46 0.80 1fqoA1 LYS 160 HG3 0.03 0.02 -0.13 -0.04 1.46 1.34 1fqoA1 LYS 160 HD2 0.02 0.05 0.20 -0.04 1.69 1.91 1fqoA1 LYS 160 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1fqoA1 LYS 160 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 1fqoA1 LYS 160 HE3 0.00 0.01 0.07 -0.04 2.99 3.04 1fqoA1 THR 161 H 0.05 0.18 0.15 -0.55 8.28 8.12 1fqoA1 THR 161 HA 0.11 0.18 0.87 -0.75 4.39 4.79 1fqoA1 THR 161 HB 0.03 -0.03 0.16 -0.04 4.32 4.45 1fqoA1 THR 161 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 1fqoA1 LEU 162 H -0.17 0.62 0.30 -0.55 8.37 8.58 1fqoA1 LEU 162 HA -0.14 -0.03 0.52 -0.75 4.35 3.95 1fqoA1 LEU 162 HB2 -0.20 0.13 0.06 -0.04 1.64 1.59 1fqoA1 LEU 162 HB3 -0.20 -0.09 -0.04 -0.04 1.64 1.28 1fqoA1 LEU 162 HG -0.27 0.02 -0.23 -0.04 1.64 1.12 1fqoA1 LEU 162 HD13 -0.32 0.05 -0.17 -0.04 0.93 0.44 1fqoA1 LEU 162 HD23 -0.73 -0.03 -0.15 -0.04 0.89 -0.05 1fqoA1 THR 163 H -0.06 0.07 0.20 -0.55 8.28 7.95 1fqoA1 THR 163 HA -0.03 0.15 0.52 -0.75 4.39 4.29 1fqoA1 THR 163 HB -0.01 0.04 0.23 -0.04 4.32 4.54 1fqoA1 THR 163 HG23 -0.02 -0.25 0.01 -0.04 1.22 0.92 1fqoA1 HIS 164 H 0.07 0.23 0.20 -0.55 8.41 8.36 1fqoA1 HIS 164 HA -0.07 0.16 0.38 -0.75 4.63 4.35 1fqoA1 HIS 164 HB2 -0.05 0.09 0.17 -0.04 3.26 3.42 1fqoA1 HIS 164 HB3 -0.04 -0.03 0.13 -0.04 3.20 3.22 1fqoA1 HIS 164 HD2 -0.06 0.06 0.03 -0.04 6.97 6.95 1fqoA1 HIS 164 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.69 1fqoA1 ASP 165 H 0.00 0.09 -0.21 -0.55 8.40 7.74 1fqoA1 ASP 165 HA -0.10 0.12 0.37 -0.75 4.63 4.26 1fqoA1 ASP 165 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.63 1fqoA1 ASP 165 HB3 -0.04 0.05 0.06 -0.04 2.70 2.73 1fqoA1 THR 166 H -0.02 0.15 -0.27 -0.55 8.28 7.59 1fqoA1 THR 166 HA 0.08 -0.01 0.43 -0.75 4.39 4.14 1fqoA1 THR 166 HB -0.01 0.12 0.12 -0.04 4.32 4.51 1fqoA1 THR 166 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 1fqoA1 ARG 167 H -0.10 0.50 -0.18 -0.55 8.46 8.13 1fqoA1 ARG 167 HA -0.06 0.05 0.41 -0.75 4.34 3.98 1fqoA1 ARG 167 HB2 -0.17 0.04 0.09 -0.04 1.90 1.82 1fqoA1 ARG 167 HB3 -0.15 0.06 0.01 -0.04 1.80 1.67 1fqoA1 ARG 167 HG2 -0.14 -0.08 -0.09 -0.04 1.67 1.32 1fqoA1 ARG 167 HG3 -0.12 0.08 -0.21 -0.04 1.67 1.38 1fqoA1 ARG 167 HD2 -0.20 0.13 -0.21 -0.04 3.22 2.89 1fqoA1 ARG 167 HD3 -0.20 -0.01 -0.02 -0.04 3.22 2.95 1fqoA1 VAL 168 H -0.23 0.57 -0.11 -0.55 8.24 7.92 1fqoA1 VAL 168 HA -0.13 0.01 0.39 -0.75 4.13 3.64 1fqoA1 VAL 168 HB -0.19 0.06 0.15 -0.04 2.12 2.11 1fqoA1 VAL 168 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 1fqoA1 VAL 168 HG23 -0.44 0.02 0.03 -0.04 0.95 0.53 1fqoA1 ALA 169 H -0.04 0.40 -0.23 -0.55 8.40 7.98 1fqoA1 ALA 169 HA -0.02 0.05 0.41 -0.75 4.34 4.02 1fqoA1 ALA 169 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1fqoA1 ASN 170 H 0.07 0.53 -0.16 -0.55 8.53 8.42 1fqoA1 ASN 170 HA 0.22 0.03 0.49 -0.75 4.76 4.75 1fqoA1 ASN 170 HB2 0.18 0.13 0.12 -0.04 2.88 3.27 1fqoA1 ASN 170 HB3 0.45 -0.03 0.06 -0.04 2.79 3.23 1fqoA1 ASN 170 HD21 0.55 -0.06 -0.06 -0.04 7.03 7.42 1fqoA1 ASN 170 HD22 0.50 0.04 -0.05 -0.04 7.74 8.19 1fqoA1 SER 171 H 0.02 0.42 -0.44 -0.55 8.46 7.92 1fqoA1 SER 171 HA 0.20 0.07 0.23 -0.75 4.49 4.24 1fqoA1 SER 171 HB2 0.02 -0.18 -0.34 -0.04 3.95 3.41 1fqoA1 SER 171 HB3 -0.03 0.14 -0.03 -0.04 3.93 3.97 1fqoA1 ARG 172 H -0.08 0.35 -0.62 -0.55 8.46 7.55 1fqoA1 ARG 172 HA -0.09 0.03 0.33 -0.75 4.34 3.86 1fqoA1 ARG 172 HB2 -0.20 -0.02 0.10 -0.04 1.90 1.73 1fqoA1 ARG 172 HB3 -0.25 0.21 0.12 -0.04 1.80 1.85 1fqoA1 ARG 172 HG2 -1.63 -0.00 -0.14 -0.04 1.67 -0.15 1fqoA1 ARG 172 HG3 -0.71 -0.01 -0.25 -0.04 1.67 0.66 1fqoA1 ARG 172 HD2 -0.47 -0.06 -0.02 -0.04 3.22 2.63 1fqoA1 ARG 172 HD3 -0.25 -0.02 0.02 -0.04 3.22 2.93 1fqoA1 PHE 173 H 0.06 0.51 -0.38 -0.55 8.34 7.97 1fqoA1 PHE 173 HA 0.00 0.14 0.74 -0.75 4.62 4.75 1fqoA1 PHE 173 HB2 0.05 0.15 0.05 -0.04 3.15 3.35 1fqoA1 PHE 173 HB3 -0.12 -0.01 0.11 -0.04 3.06 3.00 1fqoA1 PHE 173 HD2 0.14 0.08 0.03 -0.04 7.28 7.49 1fqoA1 PHE 173 HE2 0.11 -0.03 -0.01 -0.04 7.38 7.40 1fqoA1 PHE 173 HZ 0.10 -0.13 -0.01 -0.04 7.32 7.23 1fqoA1 PHE 174 H 0.28 0.34 -0.37 -0.55 8.34 8.05 1fqoA1 PHE 174 HA 0.11 0.20 0.82 -0.75 4.62 5.00 1fqoA1 PHE 174 HB2 0.01 -0.05 0.06 -0.04 3.15 3.13 1fqoA1 PHE 174 HB3 0.01 0.01 0.10 -0.04 3.06 3.14 1fqoA1 PHE 174 HD2 0.04 0.03 -0.11 -0.04 7.28 7.20 1fqoA1 PHE 174 HE2 -0.23 -0.04 -0.05 -0.04 7.38 7.02 1fqoA1 PHE 174 HZ -0.44 -0.02 -0.05 -0.04 7.32 6.76 1fqoA1 ASP 175 H 0.08 0.21 -0.32 -0.55 8.40 7.83 1fqoA1 ASP 175 HA 0.05 0.05 0.25 -0.75 4.63 4.22 1fqoA1 ASP 175 HB2 0.08 0.13 -0.17 -0.04 2.71 2.71 1fqoA1 ASP 175 HB3 0.05 -0.00 0.16 -0.04 2.70 2.87 1fqoA1 ASN 176 H 0.07 0.41 -0.33 -0.55 8.53 8.14 1fqoA1 ASN 176 HA 0.02 -0.05 -0.02 -0.75 4.76 3.96 1fqoA1 ASN 176 HB2 0.01 0.23 -0.06 -0.04 2.88 3.02 1fqoA1 ASN 176 HB3 0.00 -0.06 0.17 -0.04 2.79 2.86 1fqoA1 ASN 176 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1fqoA1 ASN 176 HD22 0.01 0.05 -0.21 -0.04 7.74 7.54 1fqoA1 ASP 177 H 0.08 0.47 -0.25 -0.55 8.40 8.15 1fqoA1 ASP 177 HA 0.01 0.12 0.89 -0.75 4.63 4.90 1fqoA1 ASP 177 HB2 0.03 0.11 -0.08 -0.04 2.71 2.73 1fqoA1 ASP 177 HB3 0.05 0.16 0.14 -0.04 2.70 3.00 1fqoA1 VAL 178 H -0.02 0.24 0.05 -0.55 8.24 7.96 1fqoA1 VAL 178 HA -0.09 0.09 0.28 -0.75 4.13 3.65 1fqoA1 VAL 178 HB -0.02 0.00 0.08 -0.04 2.12 2.14 1fqoA1 VAL 178 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1fqoA1 VAL 178 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.81 1fqoA1 ASN 179 H -0.04 0.05 -0.33 -0.55 8.53 7.66 1fqoA1 ASN 179 HA -0.08 0.09 0.33 -0.75 4.76 4.34 1fqoA1 ASN 179 HB2 -0.03 0.02 -0.05 -0.04 2.88 2.78 1fqoA1 ASN 179 HB3 -0.04 0.03 0.06 -0.04 2.79 2.80 1fqoA1 ASN 179 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1fqoA1 ASN 179 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1fqoA1 GLN 180 H -0.10 0.47 -0.33 -0.55 8.47 7.96 1fqoA1 GLN 180 HA -0.13 0.14 0.78 -0.75 4.36 4.39 1fqoA1 GLN 180 HB2 0.02 0.17 0.10 -0.04 2.15 2.41 1fqoA1 GLN 180 HB3 0.05 -0.07 0.09 -0.04 2.02 2.05 1fqoA1 GLN 180 HG2 0.01 -0.09 -0.07 -0.04 2.40 2.21 1fqoA1 GLN 180 HG3 0.08 0.00 -0.01 -0.04 2.39 2.42 1fqoA1 GLN 180 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 1fqoA1 GLN 180 HE22 -0.03 -0.08 -0.40 -0.04 7.69 7.14 1fqoA1 VAL 181 H -0.32 0.30 -0.20 -0.55 8.24 7.47 1fqoA1 VAL 181 HA -1.38 0.07 0.57 -0.75 4.13 2.63 1fqoA1 VAL 181 HB -0.29 0.08 0.13 -0.04 2.12 2.00 1fqoA1 VAL 181 HG13 -0.32 0.03 -0.07 -0.04 0.97 0.57 1fqoA1 VAL 181 HG23 -0.29 0.02 -0.11 -0.04 0.95 0.53 1fqoA1 PRO 182 HA -0.28 0.07 0.49 -0.51 4.44 4.21 1fqoA1 PRO 182 HB2 -0.17 -0.05 0.10 -0.04 2.28 2.13 1fqoA1 PRO 182 HB3 -0.14 0.16 0.17 -0.04 2.02 2.17 1fqoA1 PRO 182 HG2 -0.79 -0.09 0.06 -0.04 2.03 1.17 1fqoA1 PRO 182 HG3 -0.43 0.12 0.03 -0.04 2.03 1.70 1fqoA1 PRO 182 HD2 -1.51 -0.00 0.19 -0.04 3.68 2.32 1fqoA1 PRO 182 HD3 -1.26 0.28 0.27 -0.04 3.65 2.90 1fqoA1 LYS 183 H -0.24 0.13 0.21 -0.55 8.42 7.97 1fqoA1 LYS 183 HA -0.31 0.18 0.71 -0.75 4.32 4.14 1fqoA1 LYS 183 HB2 -0.69 -0.02 0.11 -0.04 1.87 1.23 1fqoA1 LYS 183 HB3 -0.76 -0.04 0.10 -0.04 1.79 1.05 1fqoA1 LYS 183 HG2 -0.24 0.03 0.00 -0.04 1.46 1.21 1fqoA1 LYS 183 HG3 -0.23 0.08 0.04 -0.04 1.46 1.31 1fqoA1 LYS 183 HD2 -0.19 -0.01 0.03 -0.04 1.69 1.47 1fqoA1 LYS 183 HD3 -0.24 -0.04 0.02 -0.04 1.68 1.39 1fqoA1 LYS 183 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.82 1fqoA1 LYS 183 HE3 -0.11 0.06 0.01 -0.04 2.99 2.91 1fqoA1 TYR 184 H -0.07 0.16 0.08 -0.55 8.29 7.90 1fqoA1 TYR 184 HA -0.08 0.29 1.13 -0.75 4.56 5.15 1fqoA1 TYR 184 HB2 -0.03 -0.04 -0.03 -0.04 3.06 2.91 1fqoA1 TYR 184 HB3 -0.04 0.01 0.08 -0.04 2.98 3.00 1fqoA1 TYR 184 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.01 1fqoA1 TYR 184 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 1fqoA1 ALA 185 H 0.09 0.51 0.38 -0.55 8.40 8.83 1fqoA1 ALA 185 HA 0.05 0.06 0.88 -0.75 4.34 4.57 1fqoA1 ALA 185 HB3 -0.05 0.02 -0.13 -0.04 1.41 1.20 1fqoA1 LEU 186 H 0.04 0.48 0.27 -0.55 8.37 8.62 1fqoA1 LEU 186 HA 0.02 0.16 0.75 -0.75 4.35 4.53 1fqoA1 LEU 186 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 1fqoA1 LEU 186 HB3 -0.04 0.04 -0.11 -0.04 1.64 1.48 1fqoA1 LEU 186 HG -0.02 0.02 -0.13 -0.04 1.64 1.47 1fqoA1 LEU 186 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1fqoA1 LEU 186 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.58 1fqoA1 THR 187 H 0.04 0.77 0.35 -0.55 8.28 8.89 1fqoA1 THR 187 HA 0.04 0.25 1.07 -0.75 4.39 5.00 1fqoA1 THR 187 HB 0.16 -0.06 -0.25 -0.04 4.32 4.12 1fqoA1 THR 187 HG23 0.06 0.04 -0.22 -0.04 1.22 1.05 1fqoA1 VAL 188 H 0.03 0.57 0.31 -0.55 8.24 8.59 1fqoA1 VAL 188 HA 0.09 -0.05 0.50 -0.75 4.13 3.91 1fqoA1 VAL 188 HB 0.02 0.01 0.00 -0.04 2.12 2.10 1fqoA1 VAL 188 HG13 0.30 0.04 0.02 -0.04 0.97 1.29 1fqoA1 VAL 188 HG23 -0.14 0.04 0.02 -0.04 0.95 0.83 1fqoA1 GLY 189 H 0.03 -0.03 -0.16 -0.55 8.43 7.72 1fqoA1 GLY 189 HA2 0.00 0.15 0.37 -0.51 4.01 4.02 1fqoA1 GLY 189 HA3 0.01 0.13 -0.29 -0.51 4.01 3.35 1fqoA1 VAL 190 H 0.01 0.13 0.08 -0.55 8.24 7.90 1fqoA1 VAL 190 HA -0.03 0.10 0.44 -0.75 4.13 3.89 1fqoA1 VAL 190 HB 0.02 -0.11 0.07 -0.04 2.12 2.06 1fqoA1 VAL 190 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 1fqoA1 VAL 190 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1fqoA1 GLY 191 H 0.01 0.23 -0.19 -0.55 8.43 7.95 1fqoA1 GLY 191 HA2 0.02 0.16 0.31 -0.51 4.01 4.00 1fqoA1 GLY 191 HA3 0.02 0.07 0.04 -0.51 4.01 3.63 1fqoA1 THR 192 H 0.00 0.10 -0.40 -0.55 8.28 7.44 1fqoA1 THR 192 HA 0.01 0.09 0.30 -0.75 4.39 4.04 1fqoA1 THR 192 HB -0.01 0.18 -0.00 -0.04 4.32 4.45 1fqoA1 THR 192 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 1fqoA1 LEU 193 H -0.05 0.39 -0.33 -0.55 8.37 7.83 1fqoA1 LEU 193 HA -0.08 0.02 0.35 -0.75 4.35 3.88 1fqoA1 LEU 193 HB2 -0.09 0.10 0.04 -0.04 1.64 1.65 1fqoA1 LEU 193 HB3 -0.16 0.01 -0.12 -0.04 1.64 1.33 1fqoA1 LEU 193 HG -0.31 -0.03 -0.13 -0.04 1.64 1.13 1fqoA1 LEU 193 HD13 -0.19 -0.03 -0.23 -0.04 0.93 0.44 1fqoA1 LEU 193 HD23 -0.87 -0.01 -0.12 -0.04 0.89 -0.16 1fqoA1 LEU 194 H 0.03 0.44 -0.27 -0.55 8.37 8.02 1fqoA1 LEU 194 HA 0.28 0.05 0.42 -0.75 4.35 4.34 1fqoA1 LEU 194 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 1fqoA1 LEU 194 HB3 0.06 0.01 0.02 -0.04 1.64 1.68 1fqoA1 LEU 194 HG 0.05 0.07 -0.03 -0.04 1.64 1.68 1fqoA1 LEU 194 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1fqoA1 LEU 194 HD23 0.14 0.02 -0.15 -0.04 0.89 0.86 1fqoA1 ASP 195 H 0.05 0.20 -0.60 -0.55 8.40 7.51 1fqoA1 ASP 195 HA 0.02 0.09 0.50 -0.75 4.63 4.48 1fqoA1 ASP 195 HB2 0.02 0.13 0.08 -0.04 2.71 2.90 1fqoA1 ASP 195 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.62 1fqoA1 ALA 196 H 0.13 0.25 -0.42 -0.55 8.40 7.81 1fqoA1 ALA 196 HA 0.04 0.00 0.59 -0.75 4.34 4.22 1fqoA1 ALA 196 HB3 0.17 -0.03 -0.03 -0.04 1.41 1.48 1fqoA1 GLU 197 H 0.02 0.58 0.26 -0.55 8.60 8.91 1fqoA1 GLU 197 HA 0.10 0.07 0.44 -0.75 4.29 4.14 1fqoA1 GLU 197 HB2 0.05 -0.04 0.13 -0.04 2.09 2.19 1fqoA1 GLU 197 HB3 0.07 0.13 0.27 -0.04 1.99 2.42 1fqoA1 GLU 197 HG2 0.12 0.01 -0.10 -0.04 2.34 2.33 1fqoA1 GLU 197 HG3 0.09 -0.04 0.08 -0.04 2.34 2.42 1fqoA1 GLU 198 H 0.11 0.11 -0.18 -0.55 8.60 8.10 1fqoA1 GLU 198 HA 0.20 0.34 0.85 -0.75 4.29 4.92 1fqoA1 GLU 198 HB2 0.16 0.03 -0.13 -0.04 2.09 2.12 1fqoA1 GLU 198 HB3 0.15 -0.05 0.15 -0.04 1.99 2.20 1fqoA1 GLU 198 HG2 0.16 -0.11 -0.25 -0.04 2.34 2.09 1fqoA1 GLU 198 HG3 0.16 0.19 0.03 -0.04 2.34 2.67 1fqoA1 VAL 199 H -0.10 0.64 0.31 -0.55 8.24 8.54 1fqoA1 VAL 199 HA 0.02 0.23 1.04 -0.75 4.13 4.66 1fqoA1 VAL 199 HB -0.34 -0.04 0.08 -0.04 2.12 1.78 1fqoA1 VAL 199 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.67 1fqoA1 VAL 199 HG23 -0.31 0.01 -0.23 -0.04 0.95 0.37 1fqoA1 MET 200 H 0.05 0.63 0.27 -0.55 8.47 8.88 1fqoA1 MET 200 HA -0.01 0.27 1.00 -0.75 4.52 5.03 1fqoA1 MET 200 HB2 0.09 0.06 -0.12 -0.04 2.15 2.14 1fqoA1 MET 200 HB3 0.09 -0.06 0.08 -0.04 2.03 2.10 1fqoA1 MET 200 HG2 0.05 -0.07 -0.32 -0.04 2.63 2.25 1fqoA1 MET 200 HG3 0.06 0.03 -0.12 -0.04 2.56 2.48 1fqoA1 MET 200 HE3 0.10 0.02 -0.11 -0.04 2.10 2.07 1fqoA1 ILE 201 H -0.05 0.76 0.34 -0.55 8.25 8.76 1fqoA1 ILE 201 HA -0.03 0.17 0.90 -0.75 4.18 4.47 1fqoA1 ILE 201 HB -0.06 0.00 0.07 -0.04 1.89 1.86 1fqoA1 ILE 201 HG12 -0.05 0.05 -0.19 -0.04 1.49 1.25 1fqoA1 ILE 201 HG13 -0.04 0.01 -0.12 -0.04 1.21 1.02 1fqoA1 ILE 201 HG23 -0.04 -0.02 -0.36 -0.04 0.93 0.47 1fqoA1 ILE 201 HD13 -0.06 0.03 -0.19 -0.04 0.88 0.62 1fqoA1 LEU 202 H -0.04 0.63 0.38 -0.55 8.37 8.80 1fqoA1 LEU 202 HA -0.05 0.20 0.91 -0.75 4.35 4.66 1fqoA1 LEU 202 HB2 -0.04 0.05 0.15 -0.04 1.64 1.76 1fqoA1 LEU 202 HB3 -0.03 -0.10 -0.10 -0.04 1.64 1.38 1fqoA1 LEU 202 HG -0.01 -0.04 -0.11 -0.04 1.64 1.44 1fqoA1 LEU 202 HD13 0.01 0.05 -0.23 -0.04 0.93 0.72 1fqoA1 LEU 202 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.63 1fqoA1 VAL 203 H -0.06 0.88 0.31 -0.55 8.24 8.82 1fqoA1 VAL 203 HA -0.02 0.08 0.96 -0.75 4.13 4.39 1fqoA1 VAL 203 HB -0.06 -0.01 -0.00 -0.04 2.12 2.01 1fqoA1 VAL 203 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 1fqoA1 VAL 203 HG23 -0.05 0.04 -0.38 -0.04 0.95 0.52 1fqoA1 LEU 204 H -0.01 0.25 0.14 -0.55 8.37 8.20 1fqoA1 LEU 204 HA -0.01 0.07 1.00 -0.75 4.35 4.65 1fqoA1 LEU 204 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1fqoA1 LEU 204 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1fqoA1 LEU 204 HG -0.01 0.02 -0.34 -0.04 1.64 1.27 1fqoA1 LEU 204 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1fqoA1 LEU 204 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1fqoA1 GLY 205 H -0.00 0.07 0.07 -0.55 8.43 8.01 1fqoA1 GLY 205 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 1fqoA1 GLY 205 HA3 0.01 0.18 0.58 -0.51 4.01 4.27 1fqoA1 SER 206 H 0.00 0.22 0.11 -0.55 8.46 8.24 1fqoA1 SER 206 HA 0.00 0.21 0.19 -0.75 4.49 4.14 1fqoA1 SER 206 HB2 0.00 0.07 0.09 -0.04 3.95 4.08 1fqoA1 SER 206 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 1fqoA1 GLN 207 H 0.01 0.04 -0.39 -0.55 8.47 7.58 1fqoA1 GLN 207 HA 0.02 0.12 0.46 -0.75 4.36 4.20 1fqoA1 GLN 207 HB2 0.01 -0.01 0.08 -0.04 2.15 2.20 1fqoA1 GLN 207 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1fqoA1 GLN 207 HG2 0.01 0.00 0.01 -0.04 2.40 2.39 1fqoA1 GLN 207 HG3 0.01 -0.01 0.07 -0.04 2.39 2.43 1fqoA1 GLN 207 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1fqoA1 GLN 207 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1fqoA1 LYS 208 H 0.01 0.42 -0.43 -0.55 8.42 7.86 1fqoA1 LYS 208 HA 0.04 0.18 0.78 -0.75 4.32 4.57 1fqoA1 LYS 208 HB2 0.00 0.10 -0.11 -0.04 1.87 1.82 1fqoA1 LYS 208 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1fqoA1 LYS 208 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.31 1fqoA1 LYS 208 HG3 0.01 -0.08 0.05 -0.04 1.46 1.39 1fqoA1 LYS 208 HD2 0.00 0.09 -0.18 -0.04 1.69 1.56 1fqoA1 LYS 208 HD3 0.01 0.01 -0.27 -0.04 1.68 1.40 1fqoA1 LYS 208 HE2 0.00 -0.16 -0.02 -0.04 2.99 2.77 1fqoA1 LYS 208 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 1fqoA1 ALA 209 H 0.01 0.30 -0.31 -0.55 8.40 7.86 1fqoA1 ALA 209 HA -0.01 0.29 0.38 -0.75 4.34 4.24 1fqoA1 ALA 209 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1fqoA1 LEU 210 H 0.04 0.17 -0.23 -0.55 8.37 7.80 1fqoA1 LEU 210 HA -0.09 0.11 0.43 -0.75 4.35 4.05 1fqoA1 LEU 210 HB2 0.16 0.05 0.05 -0.04 1.64 1.86 1fqoA1 LEU 210 HB3 0.03 0.03 -0.04 -0.04 1.64 1.63 1fqoA1 LEU 210 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 1fqoA1 LEU 210 HD13 0.12 0.01 -0.01 -0.04 0.93 1.01 1fqoA1 LEU 210 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1fqoA1 ALA 211 H 0.12 0.14 -0.23 -0.55 8.40 7.88 1fqoA1 ALA 211 HA 0.32 0.04 0.41 -0.75 4.34 4.36 1fqoA1 ALA 211 HB3 0.17 0.06 0.06 -0.04 1.41 1.65 1fqoA1 LEU 212 H -0.00 0.52 -0.17 -0.55 8.37 8.17 1fqoA1 LEU 212 HA -0.03 0.04 0.25 -0.75 4.35 3.86 1fqoA1 LEU 212 HB2 -0.03 0.05 -0.00 -0.04 1.64 1.63 1fqoA1 LEU 212 HB3 -0.04 0.10 -0.08 -0.04 1.64 1.57 1fqoA1 LEU 212 HG -0.05 -0.08 -0.16 -0.04 1.64 1.30 1fqoA1 LEU 212 HD13 -0.06 0.04 -0.23 -0.04 0.93 0.64 1fqoA1 LEU 212 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1fqoA1 GLN 213 H -0.10 0.36 -0.34 -0.55 8.47 7.85 1fqoA1 GLN 213 HA -0.08 0.02 0.36 -0.75 4.36 3.90 1fqoA1 GLN 213 HB2 -0.09 0.01 -0.00 -0.04 2.15 2.02 1fqoA1 GLN 213 HB3 -0.20 0.07 0.11 -0.04 2.02 1.96 1fqoA1 GLN 213 HG2 -0.16 -0.03 -0.29 -0.04 2.40 1.88 1fqoA1 GLN 213 HG3 -0.08 0.00 -0.05 -0.04 2.39 2.22 1fqoA1 GLN 213 HE21 -0.06 -0.08 0.00 -0.04 6.97 6.79 1fqoA1 GLN 213 HE22 -0.06 0.05 0.03 -0.04 7.69 7.66 1fqoA1 ALA 214 H -0.34 0.49 -0.23 -0.55 8.40 7.76 1fqoA1 ALA 214 HA -0.37 -0.03 0.32 -0.75 4.34 3.51 1fqoA1 ALA 214 HB3 -0.81 0.02 0.08 -0.04 1.41 0.66 1fqoA1 ALA 215 H -0.08 0.41 -0.30 -0.55 8.40 7.88 1fqoA1 ALA 215 HA 0.00 0.00 0.20 -0.75 4.34 3.79 1fqoA1 ALA 215 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.30 1fqoA1 VAL 216 H -0.05 0.37 -0.21 -0.55 8.24 7.80 1fqoA1 VAL 216 HA 0.02 0.18 0.51 -0.75 4.13 4.08 1fqoA1 VAL 216 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 1fqoA1 VAL 216 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.95 1fqoA1 VAL 216 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 1fqoA1 GLU 217 H -0.06 0.63 0.11 -0.55 8.60 8.73 1fqoA1 GLU 217 HA -0.03 0.21 0.94 -0.75 4.29 4.65 1fqoA1 GLU 217 HB2 -0.06 0.05 0.07 -0.04 2.09 2.11 1fqoA1 GLU 217 HB3 -0.05 -0.07 0.11 -0.04 1.99 1.94 1fqoA1 GLU 217 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 1fqoA1 GLU 217 HG3 0.01 -0.02 -0.20 -0.04 2.34 2.09 1fqoA1 GLY 218 H -0.09 0.25 -0.13 -0.55 8.43 7.92 1fqoA1 GLY 218 HA2 -0.09 0.02 0.70 -0.51 4.01 4.13 1fqoA1 GLY 218 HA3 -0.15 -0.02 0.39 -0.51 4.01 3.73 1fqoA1 CYS 219 H -0.04 -0.02 0.12 -0.55 8.50 8.01 1fqoA1 CYS 219 HA -0.01 0.22 0.72 -0.75 4.58 4.76 1fqoA1 CYS 219 HB2 0.00 -0.08 0.05 -0.04 2.97 2.89 1fqoA1 CYS 219 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 1fqoA1 VAL 220 H 0.01 0.12 0.12 -0.55 8.24 7.94 1fqoA1 VAL 220 HA 0.05 0.13 0.49 -0.75 4.13 4.04 1fqoA1 VAL 220 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 1fqoA1 VAL 220 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.76 1fqoA1 VAL 220 HG23 0.02 0.07 0.00 -0.04 0.95 1.00 1fqoA1 ASN 221 H 0.10 0.35 0.19 -0.55 8.53 8.62 1fqoA1 ASN 221 HA 0.05 0.10 0.44 -0.75 4.76 4.60 1fqoA1 ASN 221 HB2 0.16 -0.12 0.09 -0.04 2.88 2.97 1fqoA1 ASN 221 HB3 0.10 0.20 -0.28 -0.04 2.79 2.77 1fqoA1 ASN 221 HD21 0.19 -0.01 -0.00 -0.04 7.03 7.17 1fqoA1 ASN 221 HD22 0.09 0.35 -0.26 -0.04 7.74 7.88 1fqoA1 HIS 222 H 0.19 0.18 0.09 -0.55 8.41 8.32 1fqoA1 HIS 222 HA 0.05 0.26 0.61 -0.75 4.63 4.80 1fqoA1 HIS 222 HB2 0.02 0.34 0.12 -0.04 3.26 3.71 1fqoA1 HIS 222 HB3 0.03 -0.03 0.02 -0.04 3.20 3.18 1fqoA1 HIS 222 HD2 0.04 -0.11 -0.04 -0.04 6.97 6.82 1fqoA1 HIS 222 HE1 0.01 0.05 -0.05 -0.04 7.75 7.72 1fqoA1 MET 223 H 0.27 0.10 -0.25 -0.55 8.47 8.04 1fqoA1 MET 223 HA -0.14 -0.08 0.71 -0.75 4.52 4.26 1fqoA1 MET 223 HB2 0.24 0.03 0.02 -0.04 2.15 2.40 1fqoA1 MET 223 HB3 -0.16 0.06 -0.01 -0.04 2.03 1.88 1fqoA1 MET 223 HG2 0.18 -0.07 -0.01 -0.04 2.63 2.69 1fqoA1 MET 223 HG3 0.11 0.06 0.00 -0.04 2.56 2.70 1fqoA1 MET 223 HE3 -0.19 -0.01 -0.10 -0.04 2.10 1.76 1fqoA1 TRP 224 H 0.32 0.15 -0.27 -0.55 7.97 7.62 1fqoA1 TRP 224 HA 0.01 0.23 0.75 -0.75 4.62 4.87 1fqoA1 TRP 224 HB2 0.02 0.05 0.15 -0.04 3.23 3.41 1fqoA1 TRP 224 HB3 0.00 0.01 0.08 -0.04 3.23 3.28 1fqoA1 TRP 224 HD1 0.03 -0.09 -0.10 -0.04 7.22 7.02 1fqoA1 TRP 224 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1fqoA1 TRP 224 HE3 -0.02 -0.06 -0.08 -0.04 7.59 7.39 1fqoA1 TRP 224 HZ2 -0.00 -0.03 -0.05 -0.04 7.44 7.32 1fqoA1 TRP 224 HZ3 -0.03 -0.02 -0.26 -0.04 7.13 6.78 1fqoA1 TRP 224 HH2 -0.01 -0.05 -0.10 -0.04 7.19 6.99 1fqoA1 THR 225 H 0.06 0.25 -0.31 -0.55 8.28 7.73 1fqoA1 THR 225 HA 0.11 0.13 0.31 -0.75 4.39 4.18 1fqoA1 THR 225 HB 0.05 -0.04 0.10 -0.04 4.32 4.40 1fqoA1 THR 225 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1fqoA1 ILE 226 H 0.15 0.33 -0.43 -0.55 8.25 7.75 1fqoA1 ILE 226 HA 0.04 0.03 0.33 -0.75 4.18 3.84 1fqoA1 ILE 226 HB 0.08 0.06 -0.08 -0.04 1.89 1.92 1fqoA1 ILE 226 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 1fqoA1 ILE 226 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 1fqoA1 ILE 226 HG23 0.18 -0.00 -0.12 -0.04 0.93 0.94 1fqoA1 ILE 226 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.76 1fqoA1 SER 227 H 0.13 0.51 -0.34 -0.55 8.46 8.22 1fqoA1 SER 227 HA 0.04 0.18 0.35 -0.75 4.49 4.31 1fqoA1 SER 227 HB2 0.05 0.09 -0.00 -0.04 3.95 4.04 1fqoA1 SER 227 HB3 0.10 -0.00 0.03 -0.04 3.93 4.02 1fqoA1 CYS 228 H 0.06 0.46 -0.48 -0.55 8.50 7.98 1fqoA1 CYS 228 HA 0.05 0.00 0.32 -0.75 4.58 4.20 1fqoA1 CYS 228 HB2 0.04 0.01 0.07 -0.04 2.97 3.05 1fqoA1 CYS 228 HB3 0.05 -0.02 0.12 -0.04 2.97 3.08 1fqoA1 LEU 229 H 0.03 0.38 -0.44 -0.55 8.37 7.79 1fqoA1 LEU 229 HA 0.06 0.05 0.33 -0.75 4.35 4.04 1fqoA1 LEU 229 HB2 0.01 0.11 -0.01 -0.04 1.64 1.70 1fqoA1 LEU 229 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 1fqoA1 LEU 229 HG -0.01 0.12 0.04 -0.04 1.64 1.75 1fqoA1 LEU 229 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1fqoA1 LEU 229 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.64 1fqoA1 GLN 230 H 0.04 0.43 -0.38 -0.55 8.47 8.02 1fqoA1 GLN 230 HA 0.04 0.12 0.43 -0.75 4.36 4.20 1fqoA1 GLN 230 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1fqoA1 GLN 230 HB3 0.03 -0.05 0.08 -0.04 2.02 2.03 1fqoA1 GLN 230 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 1fqoA1 GLN 230 HG3 0.03 0.02 0.10 -0.04 2.39 2.50 1fqoA1 GLN 230 HE21 -0.01 0.58 -0.13 -0.04 6.97 7.36 1fqoA1 GLN 230 HE22 -0.00 0.31 -0.03 -0.04 7.69 7.93 1fqoA1 LEU 231 H 0.06 0.36 -0.40 -0.55 8.37 7.84 1fqoA1 LEU 231 HA 0.03 0.11 0.60 -0.75 4.35 4.34 1fqoA1 LEU 231 HB2 0.05 0.18 0.07 -0.04 1.64 1.89 1fqoA1 LEU 231 HB3 0.02 -0.06 0.12 -0.04 1.64 1.68 1fqoA1 LEU 231 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 1fqoA1 LEU 231 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.88 1fqoA1 LEU 231 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1fqoA1 HIS 232 H 0.14 0.32 -0.35 -0.55 8.41 7.97 1fqoA1 HIS 232 HA 0.02 0.20 0.78 -0.75 4.63 4.88 1fqoA1 HIS 232 HB2 0.02 -0.07 -0.01 -0.04 3.26 3.16 1fqoA1 HIS 232 HB3 0.02 0.01 0.04 -0.04 3.20 3.23 1fqoA1 HIS 232 HD2 0.02 -0.10 0.02 -0.04 6.97 6.86 1fqoA1 HIS 232 HE1 0.05 0.28 -0.26 -0.04 7.75 7.77 1fqoA1 PRO 233 HA 0.02 0.13 0.46 -0.51 4.44 4.54 1fqoA1 PRO 233 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.31 1fqoA1 PRO 233 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 1fqoA1 PRO 233 HG2 -0.22 0.13 0.09 -0.04 2.03 1.99 1fqoA1 PRO 233 HG3 -0.15 -0.01 0.09 -0.04 2.03 1.92 1fqoA1 PRO 233 HD2 -0.92 0.17 0.24 -0.04 3.68 3.12 1fqoA1 PRO 233 HD3 -0.22 0.13 0.21 -0.04 3.65 3.72 1fqoA1 LYS 234 H 0.67 0.08 -0.44 -0.55 8.42 8.18 1fqoA1 LYS 234 HA 0.15 0.16 0.85 -0.75 4.32 4.72 1fqoA1 LYS 234 HB2 0.14 0.00 -0.24 -0.04 1.87 1.74 1fqoA1 LYS 234 HB3 0.27 0.20 0.30 -0.04 1.79 2.52 1fqoA1 LYS 234 HG2 0.16 -0.10 -0.02 -0.04 1.46 1.45 1fqoA1 LYS 234 HG3 0.13 0.00 0.03 -0.04 1.46 1.58 1fqoA1 LYS 234 HD2 0.16 0.10 -0.01 -0.04 1.69 1.90 1fqoA1 LYS 234 HD3 0.15 -0.07 -0.03 -0.04 1.68 1.69 1fqoA1 LYS 234 HE2 0.11 -0.04 -0.01 -0.04 2.99 3.00 1fqoA1 LYS 234 HE3 0.11 0.05 -0.02 -0.04 2.99 3.08 1fqoA1 ALA 235 H 0.12 0.30 0.08 -0.55 8.40 8.36 1fqoA1 ALA 235 HA -0.04 0.28 1.04 -0.75 4.34 4.87 1fqoA1 ALA 235 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1fqoA1 ILE 236 H -0.04 0.53 0.40 -0.55 8.25 8.59 1fqoA1 ILE 236 HA -0.08 0.27 0.96 -0.75 4.18 4.58 1fqoA1 ILE 236 HB -0.04 -0.10 0.05 -0.04 1.89 1.76 1fqoA1 ILE 236 HG12 0.02 0.06 -0.14 -0.04 1.49 1.39 1fqoA1 ILE 236 HG13 0.04 0.02 -0.44 -0.04 1.21 0.79 1fqoA1 ILE 236 HG23 -0.21 -0.02 -0.20 -0.04 0.93 0.45 1fqoA1 ILE 236 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 1fqoA1 MET 237 H -0.21 0.64 0.31 -0.55 8.47 8.67 1fqoA1 MET 237 HA -0.12 0.22 0.95 -0.75 4.52 4.82 1fqoA1 MET 237 HB2 -0.22 -0.01 0.12 -0.04 2.15 2.01 1fqoA1 MET 237 HB3 -0.14 -0.07 -0.05 -0.04 2.03 1.73 1fqoA1 MET 237 HG2 -0.08 0.02 -0.18 -0.04 2.63 2.34 1fqoA1 MET 237 HG3 -0.11 0.09 -0.27 -0.04 2.56 2.23 1fqoA1 MET 237 HE3 -0.05 -0.02 -0.16 -0.04 2.10 1.83 1fqoA1 VAL 238 H -0.14 0.79 0.34 -0.55 8.24 8.68 1fqoA1 VAL 238 HA -0.37 0.16 0.96 -0.75 4.13 4.12 1fqoA1 VAL 238 HB -0.08 -0.10 0.14 -0.04 2.12 2.03 1fqoA1 VAL 238 HG13 -0.22 0.00 -0.03 -0.04 0.97 0.68 1fqoA1 VAL 238 HG23 -0.22 0.04 -0.18 -0.04 0.95 0.54 1fqoA1 CYS 239 H -0.22 0.69 0.26 -0.55 8.50 8.68 1fqoA1 CYS 239 HA -0.09 0.27 1.14 -0.75 4.58 5.15 1fqoA1 CYS 239 HB2 -0.12 0.03 -0.08 -0.04 2.97 2.76 1fqoA1 CYS 239 HB3 -0.08 -0.03 -0.05 -0.04 2.97 2.77 1fqoA1 ASP 240 H -0.05 0.23 0.20 -0.55 8.40 8.24 1fqoA1 ASP 240 HA -0.04 0.11 0.26 -0.75 4.63 4.20 1fqoA1 ASP 240 HB2 -0.01 0.13 -0.06 -0.04 2.71 2.73 1fqoA1 ASP 240 HB3 -0.02 -0.01 -0.16 -0.04 2.70 2.47 1fqoA1 GLU 241 H -0.02 0.47 0.27 -0.55 8.60 8.78 1fqoA1 GLU 241 HA -0.02 0.18 0.39 -0.75 4.29 4.09 1fqoA1 GLU 241 HB2 -0.01 0.03 0.30 -0.04 2.09 2.37 1fqoA1 GLU 241 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.05 1fqoA1 GLU 241 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1fqoA1 GLU 241 HG3 -0.01 0.08 -0.01 -0.04 2.34 2.36 1fqoA1 PRO 242 HA -0.01 0.15 0.41 -0.51 4.44 4.48 1fqoA1 PRO 242 HB2 -0.00 -0.21 -0.05 -0.04 2.28 1.98 1fqoA1 PRO 242 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1fqoA1 PRO 242 HG2 -0.00 -0.00 0.13 -0.04 2.03 2.11 1fqoA1 PRO 242 HG3 -0.00 0.14 0.12 -0.04 2.03 2.25 1fqoA1 PRO 242 HD2 -0.01 -0.03 0.07 -0.04 3.68 3.67 1fqoA1 PRO 242 HD3 -0.01 0.21 0.27 -0.04 3.65 4.08 1fqoA1 SER 243 H -0.02 0.11 -0.56 -0.55 8.46 7.44 1fqoA1 SER 243 HA -0.01 0.03 0.20 -0.75 4.49 3.96 1fqoA1 SER 243 HB2 -0.02 0.02 -0.21 -0.04 3.95 3.69 1fqoA1 SER 243 HB3 -0.02 -0.16 -0.28 -0.04 3.93 3.42 1fqoA1 THR 244 H -0.02 0.49 -0.38 -0.55 8.28 7.82 1fqoA1 THR 244 HA -0.02 0.16 0.69 -0.75 4.39 4.47 1fqoA1 THR 244 HB -0.00 -0.04 0.07 -0.04 4.32 4.31 1fqoA1 THR 244 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 1fqoA1 MET 245 H -0.01 0.29 -0.32 -0.55 8.47 7.88 1fqoA1 MET 245 HA -0.01 0.09 0.25 -0.75 4.52 4.10 1fqoA1 MET 245 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 1fqoA1 MET 245 HB3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1fqoA1 MET 245 HG2 -0.01 0.06 0.11 -0.04 2.63 2.75 1fqoA1 MET 245 HG3 -0.00 -0.07 0.08 -0.04 2.56 2.52 1fqoA1 MET 245 HE3 -0.00 -0.01 -0.14 -0.04 2.10 1.90 1fqoA1 GLU 246 H -0.02 0.10 -0.42 -0.55 8.60 7.71 1fqoA1 GLU 246 HA -0.02 0.18 0.75 -0.75 4.29 4.45 1fqoA1 GLU 246 HB2 -0.04 0.15 -0.07 -0.04 2.09 2.08 1fqoA1 GLU 246 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.94 1fqoA1 GLU 246 HG2 -0.02 -0.09 -0.19 -0.04 2.34 2.00 1fqoA1 GLU 246 HG3 -0.03 -0.08 -0.29 -0.04 2.34 1.90 1fqoA1 LEU 247 H -0.01 0.39 -0.22 -0.55 8.37 7.98 1fqoA1 LEU 247 HA -0.01 0.09 0.59 -0.75 4.35 4.27 1fqoA1 LEU 247 HB2 0.02 0.10 0.01 -0.04 1.64 1.74 1fqoA1 LEU 247 HB3 0.04 -0.07 0.07 -0.04 1.64 1.63 1fqoA1 LEU 247 HG -0.01 -0.05 -0.05 -0.04 1.64 1.49 1fqoA1 LEU 247 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 1fqoA1 LEU 247 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.70 1fqoA1 LYS 248 H -0.01 0.11 0.14 -0.55 8.42 8.11 1fqoA1 LYS 248 HA -0.01 0.17 0.57 -0.75 4.32 4.30 1fqoA1 LYS 248 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 1fqoA1 LYS 248 HB3 -0.02 -0.11 0.09 -0.04 1.79 1.70 1fqoA1 LYS 248 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 1fqoA1 LYS 248 HG3 -0.02 0.07 0.04 -0.04 1.46 1.51 1fqoA1 LYS 248 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 1fqoA1 LYS 248 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.59 1fqoA1 LYS 248 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 1fqoA1 LYS 248 HE3 -0.03 0.06 0.02 -0.04 2.99 2.99 1fqoA1 VAL 249 H -0.01 0.19 0.15 -0.55 8.24 8.03 1fqoA1 VAL 249 HA 0.00 0.13 0.32 -0.75 4.13 3.83 1fqoA1 VAL 249 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 1fqoA1 VAL 249 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 1fqoA1 VAL 249 HG23 -0.00 0.03 0.06 -0.04 0.95 0.99 1fqoA1 LYS 250 H -0.02 0.08 -0.14 -0.55 8.42 7.80 1fqoA1 LYS 250 HA -0.01 0.10 0.37 -0.75 4.32 4.02 1fqoA1 LYS 250 HB2 -0.04 0.08 0.04 -0.04 1.87 1.91 1fqoA1 LYS 250 HB3 -0.02 0.00 0.08 -0.04 1.79 1.81 1fqoA1 LYS 250 HG2 -0.03 -0.18 0.01 -0.04 1.46 1.22 1fqoA1 LYS 250 HG3 -0.06 0.10 -0.15 -0.04 1.46 1.30 1fqoA1 LYS 250 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 1fqoA1 LYS 250 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.63 1fqoA1 LYS 250 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.88 1fqoA1 LYS 250 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1fqoA1 THR 251 H -0.02 0.08 -0.34 -0.55 8.28 7.45 1fqoA1 THR 251 HA -0.14 0.12 0.40 -0.75 4.39 4.02 1fqoA1 THR 251 HB 0.04 0.07 0.10 -0.04 4.32 4.49 1fqoA1 THR 251 HG23 0.14 0.03 -0.09 -0.04 1.22 1.25 1fqoA1 LEU 252 H 0.04 0.42 -0.13 -0.55 8.37 8.16 1fqoA1 LEU 252 HA 0.22 0.06 0.36 -0.75 4.35 4.24 1fqoA1 LEU 252 HB2 0.06 0.03 0.01 -0.04 1.64 1.71 1fqoA1 LEU 252 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 1fqoA1 LEU 252 HG 0.04 -0.01 -0.12 -0.04 1.64 1.51 1fqoA1 LEU 252 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.93 1fqoA1 LEU 252 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 1fqoA1 ARG 253 H 0.02 0.41 -0.30 -0.55 8.46 8.04 1fqoA1 ARG 253 HA 0.01 0.00 0.37 -0.75 4.34 3.97 1fqoA1 ARG 253 HB2 0.01 0.05 0.10 -0.04 1.90 2.01 1fqoA1 ARG 253 HB3 0.01 0.11 0.16 -0.04 1.80 2.04 1fqoA1 ARG 253 HG2 0.01 0.01 -0.13 -0.04 1.67 1.52 1fqoA1 ARG 253 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1fqoA1 ARG 253 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1fqoA1 ARG 253 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1fqoA1 TYR 254 H 0.03 0.48 -0.17 -0.55 8.29 8.07 1fqoA1 TYR 254 HA -0.12 -0.01 0.39 -0.75 4.56 4.06 1fqoA1 TYR 254 HB2 -0.23 0.02 0.17 -0.04 3.06 2.98 1fqoA1 TYR 254 HB3 -0.57 0.15 0.21 -0.04 2.98 2.73 1fqoA1 TYR 254 HD2 -0.58 -0.01 -0.01 -0.04 7.15 6.51 1fqoA1 TYR 254 HE2 -0.08 0.04 0.01 -0.04 6.85 6.77 1fqoA1 PHE 255 H -0.10 0.42 -0.10 -0.55 8.34 8.01 1fqoA1 PHE 255 HA -0.14 0.05 0.49 -0.75 4.62 4.26 1fqoA1 PHE 255 HB2 -0.02 0.02 0.08 -0.04 3.15 3.19 1fqoA1 PHE 255 HB3 -0.06 0.17 0.09 -0.04 3.06 3.22 1fqoA1 PHE 255 HD2 0.02 -0.03 -0.00 -0.04 7.28 7.22 1fqoA1 PHE 255 HE2 0.07 0.07 -0.06 -0.04 7.38 7.42 1fqoA1 PHE 255 HZ 0.04 0.08 -0.08 -0.04 7.32 7.32 1fqoA1 ASN 256 H 0.06 0.49 -0.23 -0.55 8.53 8.30 1fqoA1 ASN 256 HA 0.01 0.05 0.51 -0.75 4.76 4.58 1fqoA1 ASN 256 HB2 0.02 0.13 0.19 -0.04 2.88 3.18 1fqoA1 ASN 256 HB3 0.00 -0.06 0.00 -0.04 2.79 2.69 1fqoA1 ASN 256 HD21 0.02 -0.09 -0.06 -0.04 7.03 6.86 1fqoA1 ASN 256 HD22 0.04 0.15 -0.11 -0.04 7.74 7.77 1fqoA1 GLU 257 H -0.06 0.55 -0.09 -0.55 8.60 8.45 1fqoA1 GLU 257 HA -0.04 -0.03 0.37 -0.75 4.29 3.84 1fqoA1 GLU 257 HB2 -0.17 0.16 0.21 -0.04 2.09 2.25 1fqoA1 GLU 257 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.86 1fqoA1 GLU 257 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 1fqoA1 GLU 257 HG3 -0.04 0.32 0.11 -0.04 2.34 2.69 1fqoA1 LEU 258 H -0.20 0.49 -0.08 -0.55 8.37 8.03 1fqoA1 LEU 258 HA -0.12 -0.00 0.41 -0.75 4.35 3.88 1fqoA1 LEU 258 HB2 -0.27 0.14 0.24 -0.04 1.64 1.71 1fqoA1 LEU 258 HB3 -0.04 0.04 0.03 -0.04 1.64 1.62 1fqoA1 LEU 258 HG -0.09 -0.03 0.06 -0.04 1.64 1.54 1fqoA1 LEU 258 HD13 -0.58 -0.01 0.03 -0.04 0.93 0.33 1fqoA1 LEU 258 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1fqoA1 GLU 259 H -0.02 0.64 -0.05 -0.55 8.60 8.63 1fqoA1 GLU 259 HA 0.02 0.09 0.73 -0.75 4.29 4.38 1fqoA1 GLU 259 HB2 -0.03 0.11 0.12 -0.04 2.09 2.24 1fqoA1 GLU 259 HB3 -0.03 -0.10 0.09 -0.04 1.99 1.90 1fqoA1 GLU 259 HG2 0.02 0.03 0.10 -0.04 2.34 2.45 1fqoA1 GLU 259 HG3 -0.10 0.10 0.09 -0.04 2.34 2.39 1fqoA1 ALA 260 H -0.01 0.40 -0.39 -0.55 8.40 7.85 1fqoA1 ALA 260 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 1fqoA1 ALA 260 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1fqoA1 GLU 261 H 0.02 0.20 -0.09 -0.55 8.60 8.19 1fqoA1 GLU 261 HA 0.03 0.11 0.53 -0.75 4.29 4.21 1fqoA1 GLU 261 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1fqoA1 GLU 261 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1fqoA1 GLU 261 HG2 0.01 -0.01 0.07 -0.04 2.34 2.38 1fqoA1 GLU 261 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 1fqoA1 ASN 262 H 0.07 0.10 -0.25 -0.55 8.53 7.90 1fqoA1 ASN 262 HA 0.13 0.06 0.27 -0.75 4.76 4.46 1fqoA1 ASN 262 HB2 0.13 -0.02 0.07 -0.04 2.88 3.02 1fqoA1 ASN 262 HB3 0.12 0.04 0.08 -0.04 2.79 2.99 1fqoA1 ASN 262 HD21 0.78 -0.05 -0.05 -0.04 7.03 7.66 1fqoA1 ASN 262 HD22 0.16 0.03 -0.13 -0.04 7.74 7.75 1fqoA1 ILE 263 H 0.08 0.15 -0.70 -0.55 8.25 7.24 1fqoA1 ILE 263 HA 0.25 0.19 0.98 -0.75 4.18 4.85 1fqoA1 ILE 263 HB 0.05 -0.15 -0.03 -0.04 1.89 1.71 1fqoA1 ILE 263 HG12 0.01 0.22 -0.12 -0.04 1.49 1.55 1fqoA1 ILE 263 HG13 0.03 0.03 0.01 -0.04 1.21 1.25 1fqoA1 ILE 263 HG23 -0.05 0.02 -0.24 -0.04 0.93 0.63 1fqoA1 ILE 263 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1fqoA1 LYS 264 H 0.05 0.54 0.12 -0.55 8.42 8.59 1fqoA1 LYS 264 HA 0.04 -0.07 0.63 -0.75 4.32 4.16 1fqoA1 LYS 264 HB2 0.03 0.16 0.29 -0.04 1.87 2.31 1fqoA1 LYS 264 HB3 0.02 -0.10 0.15 -0.04 1.79 1.83 1fqoA1 LYS 264 HG2 0.02 -0.09 0.04 -0.04 1.46 1.38 1fqoA1 LYS 264 HG3 0.02 0.09 0.12 -0.04 1.46 1.65 1fqoA1 LYS 264 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 1fqoA1 LYS 264 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1fqoA1 LYS 264 HE2 0.01 0.02 0.07 -0.04 2.99 3.05 1fqoA1 LYS 264 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1fqoA1 GLY 265 H 0.06 0.47 0.22 -0.55 8.43 8.63 1fqoA1 GLY 265 HA2 0.03 0.13 0.71 -0.51 4.01 4.38 1fqoA1 GLY 265 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 1fqoA1 LEU 266 H 0.03 0.01 -0.02 -0.55 8.37 7.85 1fqoA1 LEU 266 HA 0.02 0.00 0.19 -0.75 4.35 3.81 1fqoA1 LEU 266 HB2 0.02 0.25 -0.00 -0.04 1.64 1.86 1fqoA1 LEU 266 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 1fqoA1 LEU 266 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 1fqoA1 LEU 266 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 1fqoA1 LEU 266 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84