============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 2 1.000 12.605 55.563 36.818 -99.200 -91.000 PHE 20 1.000 25.780 31.351 16.942 -99.200 -91.000 TYR 36 0.840 11.239 23.538 11.239 -99.200 -91.000 TYR 55 0.840 -9.241 36.124 1.941 -99.200 -91.000 TYR 65 0.840 -9.515 49.959 19.526 -99.200 -91.000 PHE 74 1.000 -7.107 32.582 17.320 -99.200 -91.000 PHE 83 1.000 -11.515 21.586 24.743 -99.200 -91.000 PHE 113 1.000 -10.561 33.388 35.571 -99.200 -91.000 TRP 124 1.040 1.512 22.148 43.358 -99.200 -91.000 TRP6 124 1.020 3.235 21.167 44.616 -99.200 -91.000 TRP 130 1.040 9.592 28.781 28.225 -99.200 -91.000 TRP6 130 1.020 7.660 30.101 28.303 -99.200 -91.000 HIS 133 0.900 5.464 26.895 31.933 -99.200 -91.000 PHE 137 1.000 1.601 29.937 35.831 -99.200 -91.000 TYR 147 0.840 4.310 18.442 37.822 -99.200 -91.000 TYR 149 0.840 7.648 15.225 33.083 -99.200 -91.000 TYR 150 0.840 15.432 14.052 32.640 -99.200 -91.000 HIS 155 0.900 19.413 9.942 29.953 -99.200 -91.000 PHE 159 1.000 2.508 8.066 35.768 -99.200 -91.000 PHE 177 1.000 -1.053 17.744 34.536 -99.200 -91.000 HIS 178 0.900 5.808 21.679 29.726 -99.200 -91.000 HIS 182 0.900 8.713 18.494 30.308 -99.200 -91.000 TRP 194 1.040 -1.126 12.618 28.309 -99.200 -91.000 TRP6 194 1.020 -0.612 14.482 29.626 -99.200 -91.000 TRP 206 1.040 -4.220 18.116 42.576 -99.200 -91.000 TRP6 206 1.020 -3.143 16.233 41.638 -99.200 -91.000 PHE 210 1.000 -3.798 19.191 29.925 -99.200 -91.000 PHE 212 1.000 -2.311 20.715 23.871 -99.200 -91.000 TYR 214 0.840 6.740 23.694 21.770 -99.200 -91.000 PHE 217 1.000 6.473 21.727 15.422 -99.200 -91.000 PHE 231 1.000 -5.369 15.555 33.018 -99.200 -91.000 HIS 235 0.900 -10.224 16.998 35.505 -99.200 -91.000 TYR 244 0.840 -3.421 28.651 16.970 -99.200 -91.000 HIS 246 0.900 7.750 26.959 18.468 -99.200 -91.000 PHE 248 1.000 -1.786 27.808 11.932 -99.200 -91.000 TYR 251 0.840 8.538 30.779 15.405 -99.200 -91.000 PHE 272 1.000 -14.079 34.611 27.632 -99.200 -91.000 TYR 283 0.840 -4.008 41.500 25.867 -99.200 -91.000 HIS 289 0.900 -0.739 40.195 9.473 -99.200 -91.000 TRP 307 1.040 -0.890 24.969 9.190 -99.200 -91.000 TRP6 307 1.020 -2.443 23.882 10.607 -99.200 -91.000 PHE 325 1.000 22.716 14.358 18.661 -99.200 -91.000 PHE 338 1.000 24.759 10.512 23.428 -99.200 -91.000 PHE 340 1.000 18.981 10.244 25.868 -99.200 -91.000 PHE 348 1.000 13.001 23.212 22.652 -99.200 -91.000 PHE 350 1.000 17.384 18.877 30.438 -99.200 -91.000 PHE 365 1.000 35.483 20.509 20.110 -99.200 -91.000 TYR 368 0.840 28.098 29.497 20.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aicA1 MET 5 HA -0.08 -0.00 0.20 -0.75 4.52 3.88 1aicA1 MET 5 HB2 -0.26 0.00 0.05 -0.04 2.15 1.91 1aicA1 MET 5 HB3 -0.78 -0.01 -0.02 -0.04 2.03 1.18 1aicA1 MET 5 HG2 -0.02 0.02 -0.06 -0.04 2.63 2.53 1aicA1 MET 5 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 1aicA1 MET 5 HE3 -0.11 -0.00 0.01 -0.04 2.10 1.96 1aicA1 PHE 6 H -0.23 0.20 0.09 -0.55 8.34 7.85 1aicA1 PHE 6 HA -0.00 0.25 0.91 -0.75 4.62 5.02 1aicA1 PHE 6 HB2 -0.00 0.01 0.04 -0.04 3.15 3.16 1aicA1 PHE 6 HB3 -0.00 0.01 0.15 -0.04 3.06 3.17 1aicA1 PHE 6 HD2 -0.00 0.06 -0.18 -0.04 7.28 7.12 1aicA1 PHE 6 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 1aicA1 PHE 6 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 1aicA1 GLU 7 H 0.04 0.16 -0.21 -0.55 8.60 8.04 1aicA1 GLU 7 HA 0.06 0.06 0.30 -0.75 4.29 3.96 1aicA1 GLU 7 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.04 1aicA1 GLU 7 HB3 0.02 0.02 -0.06 -0.04 1.99 1.92 1aicA1 GLU 7 HG2 -0.00 0.00 0.01 -0.04 2.34 2.30 1aicA1 GLU 7 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1aicA1 ASN 8 H 0.05 0.14 -0.33 -0.55 8.53 7.84 1aicA1 ASN 8 HA 0.02 0.11 0.52 -0.75 4.76 4.66 1aicA1 ASN 8 HB2 0.02 0.04 -0.23 -0.04 2.88 2.67 1aicA1 ASN 8 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.69 1aicA1 ASN 8 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 1aicA1 ASN 8 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1aicA1 ILE 9 H 0.06 0.39 -0.37 -0.55 8.25 7.79 1aicA1 ILE 9 HA 0.03 0.04 0.72 -0.75 4.18 4.21 1aicA1 ILE 9 HB 0.04 0.14 0.12 -0.04 1.89 2.15 1aicA1 ILE 9 HG12 0.05 0.00 0.04 -0.04 1.49 1.54 1aicA1 ILE 9 HG13 0.12 -0.06 -0.02 -0.04 1.21 1.21 1aicA1 ILE 9 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1aicA1 ILE 9 HD13 0.03 -0.00 0.02 -0.04 0.88 0.88 1aicA1 THR 10 H 0.00 0.13 0.11 -0.55 8.28 7.98 1aicA1 THR 10 HA 0.00 0.16 0.75 -0.75 4.39 4.54 1aicA1 THR 10 HB -0.00 -0.05 -0.05 -0.04 4.32 4.17 1aicA1 THR 10 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1aicA1 ALA 11 H -0.00 0.12 0.09 -0.55 8.40 8.06 1aicA1 ALA 11 HA -0.01 0.05 0.10 -0.75 4.34 3.73 1aicA1 ALA 11 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1aicA1 ALA 12 H -0.01 0.05 -0.10 -0.55 8.40 7.79 1aicA1 ALA 12 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1aicA1 ALA 12 HB3 -0.03 0.04 0.18 -0.04 1.41 1.57 1aicA1 PRO 13 HA -0.01 0.08 0.44 -0.51 4.44 4.43 1aicA1 PRO 13 HB2 -0.02 0.07 0.02 -0.04 2.28 2.32 1aicA1 PRO 13 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1aicA1 PRO 13 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.95 1aicA1 PRO 13 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1aicA1 PRO 13 HD2 -0.03 0.10 0.15 -0.04 3.68 3.87 1aicA1 PRO 13 HD3 -0.02 0.09 0.15 -0.04 3.65 3.83 1aicA1 ALA 14 H -0.01 0.07 0.09 -0.55 8.40 8.01 1aicA1 ALA 14 HA -0.01 0.07 0.41 -0.75 4.34 4.06 1aicA1 ALA 14 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 1aicA1 ASP 15 H -0.01 0.09 0.16 -0.55 8.40 8.09 1aicA1 ASP 15 HA -0.04 0.18 0.50 -0.75 4.63 4.52 1aicA1 ASP 15 HB2 -0.03 0.16 0.13 -0.04 2.71 2.94 1aicA1 ASP 15 HB3 -0.01 -0.17 0.15 -0.04 2.70 2.63 1aicA1 PRO 16 HA 0.00 0.14 0.34 -0.51 4.44 4.41 1aicA1 PRO 16 HB2 -0.00 -0.00 0.06 -0.04 2.28 2.29 1aicA1 PRO 16 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 1aicA1 PRO 16 HG2 -0.04 -0.14 0.15 -0.04 2.03 1.95 1aicA1 PRO 16 HG3 -0.05 0.09 0.11 -0.04 2.03 2.14 1aicA1 PRO 16 HD2 -0.06 0.05 0.25 -0.04 3.68 3.88 1aicA1 PRO 16 HD3 -0.04 0.28 0.20 -0.04 3.65 4.06 1aicA1 ILE 17 H -0.01 0.05 -0.14 -0.55 8.25 7.60 1aicA1 ILE 17 HA 0.03 0.15 0.34 -0.75 4.18 3.94 1aicA1 ILE 17 HB 0.04 -0.09 0.11 -0.04 1.89 1.91 1aicA1 ILE 17 HG12 -0.00 -0.06 0.08 -0.04 1.49 1.47 1aicA1 ILE 17 HG13 0.08 0.01 0.03 -0.04 1.21 1.29 1aicA1 ILE 17 HG23 0.06 0.04 -0.08 -0.04 0.93 0.92 1aicA1 ILE 17 HD13 0.01 0.01 -0.07 -0.04 0.88 0.80 1aicA1 LEU 18 H 0.01 0.00 -0.08 -0.55 8.37 7.75 1aicA1 LEU 18 HA 0.02 0.05 0.26 -0.75 4.35 3.93 1aicA1 LEU 18 HB2 0.00 -0.08 0.15 -0.04 1.64 1.66 1aicA1 LEU 18 HB3 0.01 0.09 0.01 -0.04 1.64 1.70 1aicA1 LEU 18 HG 0.02 0.05 0.03 -0.04 1.64 1.69 1aicA1 LEU 18 HD13 0.03 -0.02 0.01 -0.04 0.93 0.92 1aicA1 LEU 18 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1aicA1 GLY 19 H 0.01 0.53 -0.18 -0.55 8.43 8.25 1aicA1 GLY 19 HA2 0.03 -0.00 0.21 -0.51 4.01 3.74 1aicA1 GLY 19 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1aicA1 LEU 20 H 0.04 0.42 -0.42 -0.55 8.37 7.86 1aicA1 LEU 20 HA 0.11 0.07 0.47 -0.75 4.35 4.24 1aicA1 LEU 20 HB2 0.07 0.09 0.11 -0.04 1.64 1.87 1aicA1 LEU 20 HB3 0.06 0.09 0.08 -0.04 1.64 1.83 1aicA1 LEU 20 HG 0.09 -0.01 -0.07 -0.04 1.64 1.61 1aicA1 LEU 20 HD13 0.10 -0.01 -0.24 -0.04 0.93 0.74 1aicA1 LEU 20 HD23 0.22 -0.00 -0.00 -0.04 0.89 1.06 1aicA1 ALA 21 H 0.04 0.40 -0.08 -0.55 8.40 8.22 1aicA1 ALA 21 HA 0.03 0.05 0.27 -0.75 4.34 3.94 1aicA1 ALA 21 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1aicA1 ASP 22 H 0.05 0.22 -0.24 -0.55 8.40 7.89 1aicA1 ASP 22 HA 0.04 0.03 0.42 -0.75 4.63 4.37 1aicA1 ASP 22 HB2 0.04 0.13 0.13 -0.04 2.71 2.97 1aicA1 ASP 22 HB3 0.03 0.04 -0.01 -0.04 2.70 2.73 1aicA1 LEU 23 H 0.09 0.26 -0.19 -0.55 8.37 7.98 1aicA1 LEU 23 HA 0.09 0.03 0.22 -0.75 4.35 3.94 1aicA1 LEU 23 HB2 0.14 0.03 0.15 -0.04 1.64 1.92 1aicA1 LEU 23 HB3 0.30 0.08 -0.09 -0.04 1.64 1.89 1aicA1 LEU 23 HG 0.09 -0.04 0.02 -0.04 1.64 1.66 1aicA1 LEU 23 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1aicA1 LEU 23 HD23 0.14 0.01 -0.02 -0.04 0.89 0.98 1aicA1 PHE 24 H 0.16 0.25 -0.57 -0.55 8.34 7.63 1aicA1 PHE 24 HA -0.52 0.11 0.58 -0.75 4.62 4.03 1aicA1 PHE 24 HB2 -0.59 -0.03 0.01 -0.04 3.15 2.49 1aicA1 PHE 24 HB3 -0.21 0.13 0.14 -0.04 3.06 3.08 1aicA1 PHE 24 HD2 -0.98 0.03 -0.08 -0.04 7.28 6.20 1aicA1 PHE 24 HE2 -0.14 -0.01 -0.21 -0.04 7.38 6.98 1aicA1 PHE 24 HZ -0.09 0.06 -0.14 -0.04 7.32 7.11 1aicA1 ARG 25 H 0.08 0.56 0.07 -0.55 8.46 8.61 1aicA1 ARG 25 HA -0.25 0.01 0.48 -0.75 4.34 3.82 1aicA1 ARG 25 HB2 0.05 -0.03 0.17 -0.04 1.90 2.05 1aicA1 ARG 25 HB3 0.01 0.08 0.33 -0.04 1.80 2.17 1aicA1 ARG 25 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 1aicA1 ARG 25 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 1aicA1 ARG 25 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1aicA1 ARG 25 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 1aicA1 ALA 26 H -0.03 0.57 0.01 -0.55 8.40 8.40 1aicA1 ALA 26 HA -0.05 -0.02 0.07 -0.75 4.34 3.60 1aicA1 ALA 26 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 1aicA1 ASP 27 H -0.16 0.52 -0.74 -0.55 8.40 7.47 1aicA1 ASP 27 HA 0.00 0.08 0.79 -0.75 4.63 4.74 1aicA1 ASP 27 HB2 0.10 -0.06 0.13 -0.04 2.71 2.85 1aicA1 ASP 27 HB3 0.02 0.23 0.25 -0.04 2.70 3.15 1aicA1 GLU 28 H -0.14 0.43 0.04 -0.55 8.60 8.38 1aicA1 GLU 28 HA -0.13 0.07 0.37 -0.75 4.29 3.85 1aicA1 GLU 28 HB2 -0.05 -0.05 0.19 -0.04 2.09 2.14 1aicA1 GLU 28 HB3 -0.07 -0.03 0.09 -0.04 1.99 1.94 1aicA1 GLU 28 HG2 -0.03 0.15 -0.19 -0.04 2.34 2.23 1aicA1 GLU 28 HG3 -0.03 -0.09 -0.00 -0.04 2.34 2.18 1aicA1 ARG 29 H -0.10 0.06 -0.21 -0.55 8.46 7.66 1aicA1 ARG 29 HA -0.02 0.16 0.82 -0.75 4.34 4.56 1aicA1 ARG 29 HB2 0.02 0.06 0.02 -0.04 1.90 1.95 1aicA1 ARG 29 HB3 0.02 -0.11 -0.09 -0.04 1.80 1.58 1aicA1 ARG 29 HG2 0.05 0.05 -0.07 -0.04 1.67 1.66 1aicA1 ARG 29 HG3 0.02 -0.08 0.06 -0.04 1.67 1.63 1aicA1 ARG 29 HD2 0.01 -0.06 0.03 -0.04 3.22 3.15 1aicA1 ARG 29 HD3 0.00 0.06 0.05 -0.04 3.22 3.29 1aicA1 PRO 30 HA -0.01 0.10 0.59 -0.51 4.44 4.62 1aicA1 PRO 30 HB2 0.02 -0.01 0.17 -0.04 2.28 2.41 1aicA1 PRO 30 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 1aicA1 PRO 30 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1aicA1 PRO 30 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1aicA1 PRO 30 HD2 -0.00 0.14 0.23 -0.04 3.68 4.02 1aicA1 PRO 30 HD3 -0.01 0.24 -0.05 -0.04 3.65 3.79 1aicA1 GLY 31 H 0.04 0.11 0.04 -0.55 8.43 8.07 1aicA1 GLY 31 HA2 0.04 0.09 0.28 -0.51 4.01 3.91 1aicA1 GLY 31 HA3 0.05 -0.04 0.35 -0.51 4.01 3.86 1aicA1 LYS 32 H 0.05 0.33 -0.55 -0.55 8.42 7.70 1aicA1 LYS 32 HA 0.19 -0.07 0.28 -0.75 4.32 3.97 1aicA1 LYS 32 HB2 0.28 0.07 0.06 -0.04 1.87 2.23 1aicA1 LYS 32 HB3 0.08 -0.03 0.00 -0.04 1.79 1.80 1aicA1 LYS 32 HG2 -0.04 0.22 0.05 -0.04 1.46 1.64 1aicA1 LYS 32 HG3 0.09 -0.10 -0.14 -0.04 1.46 1.27 1aicA1 LYS 32 HD2 -0.79 -0.01 -0.03 -0.04 1.69 0.82 1aicA1 LYS 32 HD3 -0.25 -0.07 0.04 -0.04 1.68 1.36 1aicA1 LYS 32 HE2 -0.36 0.05 0.08 -0.04 2.99 2.72 1aicA1 LYS 32 HE3 -1.22 -0.13 -0.03 -0.04 2.99 1.57 1aicA1 ILE 33 H 0.31 0.75 0.24 -0.55 8.25 9.00 1aicA1 ILE 33 HA 0.11 0.19 0.94 -0.75 4.18 4.67 1aicA1 ILE 33 HB 0.12 -0.10 -0.01 -0.04 1.89 1.85 1aicA1 ILE 33 HG12 0.07 0.04 -0.10 -0.04 1.49 1.45 1aicA1 ILE 33 HG13 0.11 0.09 -0.40 -0.04 1.21 0.97 1aicA1 ILE 33 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1aicA1 ILE 33 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.75 1aicA1 ASN 34 H -0.11 0.25 0.13 -0.55 8.53 8.26 1aicA1 ASN 34 HA -0.18 0.24 1.18 -0.75 4.76 5.24 1aicA1 ASN 34 HB2 -1.75 0.09 -0.01 -0.04 2.88 1.17 1aicA1 ASN 34 HB3 -0.49 0.00 0.19 -0.04 2.79 2.45 1aicA1 ASN 34 HD21 -0.29 -0.04 -0.18 -0.04 7.03 6.48 1aicA1 ASN 34 HD22 -0.61 0.06 -0.06 -0.04 7.74 7.08 1aicA1 LEU 35 H 0.01 0.85 0.31 -0.55 8.37 8.99 1aicA1 LEU 35 HA -0.05 0.18 0.86 -0.75 4.35 4.59 1aicA1 LEU 35 HB2 0.01 0.18 0.12 -0.04 1.64 1.91 1aicA1 LEU 35 HB3 -0.02 -0.19 0.24 -0.04 1.64 1.63 1aicA1 LEU 35 HG -0.02 -0.04 -0.38 -0.04 1.64 1.17 1aicA1 LEU 35 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.72 1aicA1 LEU 35 HD23 -0.09 -0.00 -0.16 -0.04 0.89 0.60 1aicA1 GLY 36 H -0.05 0.12 -0.21 -0.55 8.43 7.74 1aicA1 GLY 36 HA2 0.05 0.13 0.56 -0.51 4.01 4.24 1aicA1 GLY 36 HA3 0.03 0.00 0.16 -0.51 4.01 3.68 1aicA1 ILE 37 H -0.03 0.12 -0.44 -0.55 8.25 7.36 1aicA1 ILE 37 HA -0.00 0.04 0.34 -0.75 4.18 3.80 1aicA1 ILE 37 HB -0.04 -0.09 0.03 -0.04 1.89 1.75 1aicA1 ILE 37 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.33 1aicA1 ILE 37 HG13 -0.00 -0.03 -0.21 -0.04 1.21 0.92 1aicA1 ILE 37 HG23 -0.12 0.01 -0.07 -0.04 0.93 0.70 1aicA1 ILE 37 HD13 -0.08 0.03 -0.09 -0.04 0.88 0.69 1aicA1 GLY 38 H 0.04 0.10 0.07 -0.55 8.43 8.10 1aicA1 GLY 38 HA2 0.37 0.29 0.82 -0.51 4.01 4.98 1aicA1 GLY 38 HA3 0.21 -0.05 0.35 -0.51 4.01 4.01 1aicA1 VAL 39 H 0.05 0.29 -0.10 -0.55 8.24 7.93 1aicA1 VAL 39 HA 0.04 0.03 0.62 -0.75 4.13 4.06 1aicA1 VAL 39 HB -0.14 -0.17 -0.09 -0.04 2.12 1.68 1aicA1 VAL 39 HG13 -0.14 0.07 -0.13 -0.04 0.97 0.73 1aicA1 VAL 39 HG23 -1.00 0.01 -0.04 -0.04 0.95 -0.12 1aicA1 TYR 40 H 0.43 0.08 0.15 -0.55 8.29 8.39 1aicA1 TYR 40 HA 0.10 0.11 0.65 -0.75 4.56 4.67 1aicA1 TYR 40 HB2 0.33 -0.04 0.06 -0.04 3.06 3.37 1aicA1 TYR 40 HB3 0.29 -0.04 0.10 -0.04 2.98 3.29 1aicA1 TYR 40 HD2 0.18 -0.05 -0.12 -0.04 7.15 7.12 1aicA1 TYR 40 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1aicA1 LYS 41 H -0.84 0.43 0.21 -0.55 8.42 7.67 1aicA1 LYS 41 HA -0.15 0.08 0.43 -0.75 4.32 3.92 1aicA1 LYS 41 HB2 -0.16 -0.12 -0.49 -0.04 1.87 1.06 1aicA1 LYS 41 HB3 -0.22 0.39 0.00 -0.04 1.79 1.92 1aicA1 LYS 41 HG2 -0.08 -0.05 -0.29 -0.04 1.46 1.00 1aicA1 LYS 41 HG3 -0.09 -0.04 -0.17 -0.04 1.46 1.12 1aicA1 LYS 41 HD2 -0.12 -0.07 -0.13 -0.04 1.69 1.32 1aicA1 LYS 41 HD3 -0.07 0.04 -0.10 -0.04 1.68 1.52 1aicA1 LYS 41 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 1aicA1 LYS 41 HE3 -0.15 0.36 0.00 -0.04 2.99 3.17 1aicA1 ASP 42 H -0.11 0.53 0.30 -0.55 8.40 8.58 1aicA1 ASP 42 HA -0.22 0.23 0.90 -0.75 4.63 4.79 1aicA1 ASP 42 HB2 0.05 -0.12 0.26 -0.04 2.71 2.87 1aicA1 ASP 42 HB3 0.12 0.08 0.15 -0.04 2.70 3.01 1aicA1 GLU 43 H -0.00 0.14 0.21 -0.55 8.60 8.39 1aicA1 GLU 43 HA -0.03 0.18 0.44 -0.75 4.29 4.12 1aicA1 GLU 43 HB2 0.01 0.03 0.22 -0.04 2.09 2.30 1aicA1 GLU 43 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 1aicA1 GLU 43 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1aicA1 GLU 43 HG3 -0.01 0.00 0.18 -0.04 2.34 2.48 1aicA1 THR 44 H -0.01 -0.06 -0.32 -0.55 8.28 7.34 1aicA1 THR 44 HA -0.00 0.16 0.52 -0.75 4.39 4.31 1aicA1 THR 44 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1aicA1 THR 44 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 1aicA1 GLY 45 H -0.04 0.28 -0.28 -0.55 8.43 7.85 1aicA1 GLY 45 HA2 -0.05 0.12 0.21 -0.51 4.01 3.78 1aicA1 GLY 45 HA3 -0.02 0.23 0.73 -0.51 4.01 4.45 1aicA1 LYS 46 H -0.02 -0.05 0.12 -0.55 8.42 7.91 1aicA1 LYS 46 HA -0.00 0.27 0.93 -0.75 4.32 4.77 1aicA1 LYS 46 HB2 0.02 -0.03 0.02 -0.04 1.87 1.85 1aicA1 LYS 46 HB3 0.01 0.15 -0.24 -0.04 1.79 1.67 1aicA1 LYS 46 HG2 0.02 -0.14 -0.09 -0.04 1.46 1.20 1aicA1 LYS 46 HG3 0.04 -0.02 -0.17 -0.04 1.46 1.26 1aicA1 LYS 46 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.57 1aicA1 LYS 46 HD3 0.03 0.03 -0.09 -0.04 1.68 1.60 1aicA1 LYS 46 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.82 1aicA1 LYS 46 HE3 0.02 0.01 -0.06 -0.04 2.99 2.91 1aicA1 THR 47 H 0.03 0.22 0.07 -0.55 8.28 8.05 1aicA1 THR 47 HA 0.13 0.19 0.85 -0.75 4.39 4.80 1aicA1 THR 47 HB 0.05 -0.05 0.26 -0.04 4.32 4.53 1aicA1 THR 47 HG23 0.18 0.02 0.08 -0.04 1.22 1.47 1aicA1 PRO 48 HA 0.08 0.10 0.46 -0.51 4.44 4.57 1aicA1 PRO 48 HB2 0.09 0.05 -0.19 -0.04 2.28 2.19 1aicA1 PRO 48 HB3 0.06 0.03 0.04 -0.04 2.02 2.12 1aicA1 PRO 48 HG2 0.10 0.01 -0.03 -0.04 2.03 2.07 1aicA1 PRO 48 HG3 0.07 -0.01 -0.11 -0.04 2.03 1.94 1aicA1 PRO 48 HD2 0.19 0.08 0.03 -0.04 3.68 3.94 1aicA1 PRO 48 HD3 0.13 0.39 0.01 -0.04 3.65 4.14 1aicA1 VAL 49 H 0.07 0.15 0.15 -0.55 8.24 8.05 1aicA1 VAL 49 HA 0.09 0.17 0.72 -0.75 4.13 4.35 1aicA1 VAL 49 HB 0.06 -0.02 0.13 -0.04 2.12 2.25 1aicA1 VAL 49 HG13 0.06 0.01 0.03 -0.04 0.97 1.04 1aicA1 VAL 49 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 1aicA1 LEU 50 H 0.08 0.23 0.16 -0.55 8.37 8.29 1aicA1 LEU 50 HA 0.07 0.08 0.37 -0.75 4.35 4.11 1aicA1 LEU 50 HB2 0.10 0.17 0.14 -0.04 1.64 2.01 1aicA1 LEU 50 HB3 0.11 -0.25 -0.05 -0.04 1.64 1.42 1aicA1 LEU 50 HG 0.07 -0.04 0.01 -0.04 1.64 1.63 1aicA1 LEU 50 HD13 0.07 0.04 -0.15 -0.04 0.93 0.85 1aicA1 LEU 50 HD23 0.21 0.02 -0.08 -0.04 0.89 1.00 1aicA1 THR 51 H 0.05 0.18 0.17 -0.55 8.28 8.13 1aicA1 THR 51 HA 0.04 0.14 0.40 -0.75 4.39 4.22 1aicA1 THR 51 HB 0.03 -0.04 0.14 -0.04 4.32 4.42 1aicA1 THR 51 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 1aicA1 SER 52 H 0.08 0.10 -0.10 -0.55 8.46 7.99 1aicA1 SER 52 HA 0.05 0.09 0.31 -0.75 4.49 4.19 1aicA1 SER 52 HB2 0.10 0.07 0.05 -0.04 3.95 4.13 1aicA1 SER 52 HB3 0.11 0.01 0.08 -0.04 3.93 4.09 1aicA1 VAL 53 H 0.07 0.12 -0.64 -0.55 8.24 7.24 1aicA1 VAL 53 HA 0.01 0.04 0.31 -0.75 4.13 3.73 1aicA1 VAL 53 HB 0.06 0.17 0.13 -0.04 2.12 2.44 1aicA1 VAL 53 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 1aicA1 VAL 53 HG23 0.10 0.04 0.00 -0.04 0.95 1.06 1aicA1 LYS 54 H 0.05 0.48 -0.04 -0.55 8.42 8.35 1aicA1 LYS 54 HA 0.05 -0.00 0.24 -0.75 4.32 3.85 1aicA1 LYS 54 HB2 0.04 0.11 0.12 -0.04 1.87 2.10 1aicA1 LYS 54 HB3 0.04 0.05 -0.00 -0.04 1.79 1.83 1aicA1 LYS 54 HG2 0.04 0.02 0.00 -0.04 1.46 1.48 1aicA1 LYS 54 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1aicA1 LYS 54 HD2 0.05 -0.06 0.00 -0.04 1.69 1.65 1aicA1 LYS 54 HD3 0.04 0.04 0.00 -0.04 1.68 1.72 1aicA1 LYS 54 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1aicA1 LYS 54 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1aicA1 LYS 55 H 0.03 0.40 -0.40 -0.55 8.42 7.90 1aicA1 LYS 55 HA 0.04 0.05 0.45 -0.75 4.32 4.11 1aicA1 LYS 55 HB2 0.02 0.09 0.07 -0.04 1.87 2.02 1aicA1 LYS 55 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 1aicA1 LYS 55 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1aicA1 LYS 55 HG3 0.03 0.17 -0.02 -0.04 1.46 1.60 1aicA1 LYS 55 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.53 1aicA1 LYS 55 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1aicA1 LYS 55 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1aicA1 LYS 55 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1aicA1 ALA 56 H 0.01 0.57 0.03 -0.55 8.40 8.46 1aicA1 ALA 56 HA 0.01 0.05 0.57 -0.75 4.34 4.22 1aicA1 ALA 56 HB3 -0.06 0.01 0.18 -0.04 1.41 1.49 1aicA1 GLU 57 H 0.03 0.54 -0.08 -0.55 8.60 8.53 1aicA1 GLU 57 HA 0.06 -0.01 0.26 -0.75 4.29 3.85 1aicA1 GLU 57 HB2 0.07 0.14 0.05 -0.04 2.09 2.31 1aicA1 GLU 57 HB3 0.13 -0.01 0.03 -0.04 1.99 2.09 1aicA1 GLU 57 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.19 1aicA1 GLU 57 HG3 0.01 0.11 -0.15 -0.04 2.34 2.26 1aicA1 GLN 58 H 0.07 0.33 -0.37 -0.55 8.47 7.96 1aicA1 GLN 58 HA 0.04 0.07 0.60 -0.75 4.36 4.31 1aicA1 GLN 58 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1aicA1 GLN 58 HB3 0.06 0.08 0.13 -0.04 2.02 2.25 1aicA1 GLN 58 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.36 1aicA1 GLN 58 HG3 0.03 -0.00 -0.16 -0.04 2.39 2.22 1aicA1 GLN 58 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1aicA1 GLN 58 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1aicA1 TYR 59 H 0.18 0.37 -0.10 -0.55 8.29 8.19 1aicA1 TYR 59 HA -0.00 0.02 0.44 -0.75 4.56 4.26 1aicA1 TYR 59 HB2 -0.00 0.03 0.18 -0.04 3.06 3.23 1aicA1 TYR 59 HB3 -0.01 0.20 0.25 -0.04 2.98 3.37 1aicA1 TYR 59 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 1aicA1 TYR 59 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1aicA1 LEU 60 H 0.14 0.49 -0.19 -0.55 8.37 8.27 1aicA1 LEU 60 HA -0.00 0.02 0.44 -0.75 4.35 4.06 1aicA1 LEU 60 HB2 0.08 0.04 0.09 -0.04 1.64 1.81 1aicA1 LEU 60 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 1aicA1 LEU 60 HG 0.07 0.18 -0.09 -0.04 1.64 1.76 1aicA1 LEU 60 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1aicA1 LEU 60 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 1aicA1 LEU 61 H 0.04 0.49 -0.10 -0.55 8.37 8.25 1aicA1 LEU 61 HA -0.00 -0.02 0.38 -0.75 4.35 3.95 1aicA1 LEU 61 HB2 0.02 0.14 0.29 -0.04 1.64 2.04 1aicA1 LEU 61 HB3 -0.01 0.05 0.02 -0.04 1.64 1.65 1aicA1 LEU 61 HG 0.01 -0.04 0.06 -0.04 1.64 1.64 1aicA1 LEU 61 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1aicA1 LEU 61 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1aicA1 GLU 62 H -0.06 0.48 -0.28 -0.55 8.60 8.19 1aicA1 GLU 62 HA -0.06 0.02 0.35 -0.75 4.29 3.85 1aicA1 GLU 62 HB2 -0.14 0.08 0.12 -0.04 2.09 2.11 1aicA1 GLU 62 HB3 -0.10 -0.06 0.04 -0.04 1.99 1.83 1aicA1 GLU 62 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1aicA1 GLU 62 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 1aicA1 ASN 63 H -0.18 0.30 -0.23 -0.55 8.53 7.88 1aicA1 ASN 63 HA -0.13 0.20 0.92 -0.75 4.76 4.99 1aicA1 ASN 63 HB2 -0.45 0.16 0.16 -0.04 2.88 2.71 1aicA1 ASN 63 HB3 -0.20 -0.12 0.00 -0.04 2.79 2.43 1aicA1 ASN 63 HD21 -0.15 -0.05 -0.02 -0.04 7.03 6.76 1aicA1 ASN 63 HD22 -0.13 -0.02 0.03 -0.04 7.74 7.58 1aicA1 GLU 64 H -0.06 0.64 0.11 -0.55 8.60 8.74 1aicA1 GLU 64 HA -0.03 -0.08 0.46 -0.75 4.29 3.89 1aicA1 GLU 64 HB2 -0.02 0.09 0.08 -0.04 2.09 2.20 1aicA1 GLU 64 HB3 -0.02 -0.05 -0.11 -0.04 1.99 1.77 1aicA1 GLU 64 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1aicA1 GLU 64 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1aicA1 THR 66 H -0.02 0.07 0.28 -0.55 8.28 8.06 1aicA1 THR 66 HA -0.03 0.22 0.75 -0.75 4.39 4.58 1aicA1 THR 66 HB -0.02 -0.04 0.16 -0.04 4.32 4.38 1aicA1 THR 66 HG23 -0.03 0.07 -0.01 -0.04 1.22 1.21 1aicA1 THR 67 H -0.02 0.27 0.07 -0.55 8.28 8.04 1aicA1 THR 67 HA -0.03 0.15 0.75 -0.75 4.39 4.51 1aicA1 THR 67 HB -0.02 0.16 -0.31 -0.04 4.32 4.11 1aicA1 THR 67 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1aicA1 LYS 68 H -0.05 0.19 0.10 -0.55 8.42 8.10 1aicA1 LYS 68 HA -0.04 0.20 0.73 -0.75 4.32 4.45 1aicA1 LYS 68 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 1aicA1 LYS 68 HB3 -0.07 -0.00 0.16 -0.04 1.79 1.84 1aicA1 LYS 68 HG2 -0.03 0.10 -0.07 -0.04 1.46 1.42 1aicA1 LYS 68 HG3 -0.04 -0.00 -0.29 -0.04 1.46 1.09 1aicA1 LYS 68 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 1aicA1 LYS 68 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 1aicA1 LYS 68 HE2 -0.03 0.07 -0.10 -0.04 2.99 2.89 1aicA1 LYS 68 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.86 1aicA1 ASN 69 H -0.04 0.01 -0.18 -0.55 8.53 7.76 1aicA1 ASN 69 HA -0.16 0.02 0.40 -0.75 4.76 4.27 1aicA1 ASN 69 HB2 -0.03 -0.05 0.09 -0.04 2.88 2.85 1aicA1 ASN 69 HB3 -0.00 0.04 -0.01 -0.04 2.79 2.78 1aicA1 ASN 69 HD21 0.06 -0.00 -0.02 -0.04 7.03 7.02 1aicA1 ASN 69 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1aicA1 TYR 70 H -0.14 0.04 0.15 -0.55 8.29 7.79 1aicA1 TYR 70 HA -0.00 0.02 0.28 -0.75 4.56 4.11 1aicA1 TYR 70 HB2 -0.00 -0.08 -0.01 -0.04 3.06 2.93 1aicA1 TYR 70 HB3 0.00 0.24 -0.07 -0.04 2.98 3.10 1aicA1 TYR 70 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 1aicA1 TYR 70 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1aicA1 LEU 71 H 0.17 0.12 0.15 -0.55 8.37 8.26 1aicA1 LEU 71 HA 0.05 0.10 0.63 -0.75 4.35 4.37 1aicA1 LEU 71 HB2 0.06 0.09 0.12 -0.04 1.64 1.86 1aicA1 LEU 71 HB3 0.03 -0.06 0.09 -0.04 1.64 1.65 1aicA1 LEU 71 HG 0.03 0.01 -0.03 -0.04 1.64 1.62 1aicA1 LEU 71 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 1aicA1 LEU 71 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1aicA1 GLY 72 H 0.03 0.10 0.15 -0.55 8.43 8.17 1aicA1 GLY 72 HA2 -0.00 0.13 0.57 -0.51 4.01 4.20 1aicA1 GLY 72 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1aicA1 ILE 73 H -0.03 0.14 0.18 -0.55 8.25 7.99 1aicA1 ILE 73 HA -0.04 0.21 0.30 -0.75 4.18 3.90 1aicA1 ILE 73 HB -0.10 -0.09 0.17 -0.04 1.89 1.83 1aicA1 ILE 73 HG12 -0.11 0.35 0.16 -0.04 1.49 1.85 1aicA1 ILE 73 HG13 -0.08 -0.12 0.14 -0.04 1.21 1.12 1aicA1 ILE 73 HG23 -0.14 0.04 0.00 -0.04 0.93 0.80 1aicA1 ILE 73 HD13 -0.10 0.00 0.04 -0.04 0.88 0.78 1aicA1 ASP 74 H 0.02 -0.02 -0.30 -0.55 8.40 7.55 1aicA1 ASP 74 HA 0.10 0.21 0.85 -0.75 4.63 5.03 1aicA1 ASP 74 HB2 0.28 0.14 0.23 -0.04 2.71 3.31 1aicA1 ASP 74 HB3 0.12 0.02 0.02 -0.04 2.70 2.82 1aicA1 GLY 75 H 0.05 0.41 -0.37 -0.55 8.43 7.97 1aicA1 GLY 75 HA2 0.02 0.10 0.24 -0.51 4.01 3.86 1aicA1 GLY 75 HA3 0.02 0.03 0.51 -0.51 4.01 4.06 1aicA1 ILE 76 H -0.02 0.12 0.13 -0.55 8.25 7.94 1aicA1 ILE 76 HA 0.03 0.17 0.51 -0.75 4.18 4.14 1aicA1 ILE 76 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 1aicA1 ILE 76 HG12 -0.01 0.07 -0.00 -0.04 1.49 1.50 1aicA1 ILE 76 HG13 -0.04 -0.01 -0.04 -0.04 1.21 1.09 1aicA1 ILE 76 HG23 0.03 -0.06 -0.08 -0.04 0.93 0.77 1aicA1 ILE 76 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.64 1aicA1 PRO 77 HA 0.06 0.13 0.47 -0.51 4.44 4.60 1aicA1 PRO 77 HB2 0.03 -0.05 0.14 -0.04 2.28 2.36 1aicA1 PRO 77 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 1aicA1 PRO 77 HG2 0.03 0.07 0.11 -0.04 2.03 2.20 1aicA1 PRO 77 HG3 0.05 0.10 0.09 -0.04 2.03 2.22 1aicA1 PRO 77 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 1aicA1 PRO 77 HD3 0.04 0.38 0.37 -0.04 3.65 4.40 1aicA1 GLU 78 H 0.03 0.19 -0.03 -0.55 8.60 8.23 1aicA1 GLU 78 HA -0.01 0.06 0.28 -0.75 4.29 3.86 1aicA1 GLU 78 HB2 -0.02 0.04 -0.18 -0.04 2.09 1.89 1aicA1 GLU 78 HB3 -0.03 0.05 0.03 -0.04 1.99 2.01 1aicA1 GLU 78 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 1aicA1 GLU 78 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1aicA1 PHE 79 H 0.12 0.05 -0.40 -0.55 8.34 7.56 1aicA1 PHE 79 HA -0.15 0.02 0.41 -0.75 4.62 4.15 1aicA1 PHE 79 HB2 -0.12 -0.01 0.05 -0.04 3.15 3.03 1aicA1 PHE 79 HB3 -0.06 0.31 0.12 -0.04 3.06 3.39 1aicA1 PHE 79 HD2 -0.17 0.07 -0.08 -0.04 7.28 7.06 1aicA1 PHE 79 HE2 -0.31 0.01 -0.11 -0.04 7.38 6.93 1aicA1 PHE 79 HZ 0.19 -0.08 -0.26 -0.04 7.32 7.13 1aicA1 GLY 80 H 0.13 0.53 -0.14 -0.55 8.43 8.40 1aicA1 GLY 80 HA2 -0.11 -0.06 0.18 -0.51 4.01 3.51 1aicA1 GLY 80 HA3 0.02 0.14 0.27 -0.51 4.01 3.93 1aicA1 ARG 81 H -0.04 0.46 0.00 -0.55 8.46 8.33 1aicA1 ARG 81 HA -0.04 0.04 0.36 -0.75 4.34 3.95 1aicA1 ARG 81 HB2 -0.05 0.05 0.07 -0.04 1.90 1.94 1aicA1 ARG 81 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 1aicA1 ARG 81 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.61 1aicA1 ARG 81 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 1aicA1 ARG 81 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1aicA1 ARG 81 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1aicA1 CYS 82 H -0.13 0.75 -0.12 -0.55 8.50 8.46 1aicA1 CYS 82 HA -0.09 -0.01 0.31 -0.75 4.58 4.03 1aicA1 CYS 82 HB2 -0.26 0.15 0.10 -0.04 2.97 2.91 1aicA1 CYS 82 HB3 -0.17 -0.10 -0.06 -0.04 2.97 2.60 1aicA1 THR 83 H -0.30 0.51 -0.23 -0.55 8.28 7.71 1aicA1 THR 83 HA -0.15 0.02 0.24 -0.75 4.39 3.75 1aicA1 THR 83 HB -0.13 -0.09 -0.09 -0.04 4.32 3.97 1aicA1 THR 83 HG23 -0.66 0.02 -0.13 -0.04 1.22 0.41 1aicA1 GLN 84 H -0.14 0.51 -0.27 -0.55 8.47 8.03 1aicA1 GLN 84 HA -0.22 -0.03 0.26 -0.75 4.36 3.62 1aicA1 GLN 84 HB2 -0.03 0.16 0.13 -0.04 2.15 2.37 1aicA1 GLN 84 HB3 0.07 -0.03 -0.09 -0.04 2.02 1.93 1aicA1 GLN 84 HG2 0.11 -0.05 -0.13 -0.04 2.40 2.29 1aicA1 GLN 84 HG3 -0.07 -0.03 -0.11 -0.04 2.39 2.14 1aicA1 GLN 84 HE21 -0.01 0.11 -0.09 -0.04 6.97 6.95 1aicA1 GLN 84 HE22 0.06 -0.06 -0.12 -0.04 7.69 7.53 1aicA1 GLU 85 H -0.06 0.59 -0.13 -0.55 8.60 8.46 1aicA1 GLU 85 HA 0.01 0.09 0.01 -0.75 4.29 3.64 1aicA1 GLU 85 HB2 -0.03 0.09 -0.02 -0.04 2.09 2.08 1aicA1 GLU 85 HB3 -0.01 -0.13 -0.13 -0.04 1.99 1.68 1aicA1 GLU 85 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1aicA1 GLU 85 HG3 -0.03 0.30 0.00 -0.04 2.34 2.57 1aicA1 LEU 86 H -0.10 0.51 -0.33 -0.55 8.37 7.91 1aicA1 LEU 86 HA -0.04 -0.04 0.38 -0.75 4.35 3.90 1aicA1 LEU 86 HB2 -0.05 0.20 0.11 -0.04 1.64 1.86 1aicA1 LEU 86 HB3 -0.14 0.05 -0.01 -0.04 1.64 1.50 1aicA1 LEU 86 HG 0.01 -0.05 -0.07 -0.04 1.64 1.48 1aicA1 LEU 86 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.98 1aicA1 LEU 86 HD23 0.21 -0.01 -0.09 -0.04 0.89 0.96 1aicA1 LEU 87 H -0.30 0.53 -0.26 -0.55 8.37 7.80 1aicA1 LEU 87 HA -0.48 -0.03 0.32 -0.75 4.35 3.41 1aicA1 LEU 87 HB2 -0.66 0.24 0.14 -0.04 1.64 1.33 1aicA1 LEU 87 HB3 -1.33 -0.00 -0.10 -0.04 1.64 0.16 1aicA1 LEU 87 HG -0.65 -0.05 -0.10 -0.04 1.64 0.79 1aicA1 LEU 87 HD13 -0.65 -0.03 -0.10 -0.04 0.93 0.11 1aicA1 LEU 87 HD23 -0.46 0.03 -0.20 -0.04 0.89 0.22 1aicA1 PHE 88 H -0.18 0.63 0.00 -0.55 8.34 8.23 1aicA1 PHE 88 HA -0.09 0.12 0.65 -0.75 4.62 4.55 1aicA1 PHE 88 HB2 -0.06 0.12 -0.02 -0.04 3.15 3.14 1aicA1 PHE 88 HB3 -0.05 -0.11 0.08 -0.04 3.06 2.94 1aicA1 PHE 88 HD2 -0.08 0.03 -0.18 -0.04 7.28 7.00 1aicA1 PHE 88 HE2 -0.08 -0.01 -0.20 -0.04 7.38 7.05 1aicA1 PHE 88 HZ -0.05 0.01 -0.23 -0.04 7.32 7.02 1aicA1 GLY 89 H -0.00 0.47 -0.27 -0.55 8.43 8.08 1aicA1 GLY 89 HA2 0.01 0.02 0.37 -0.51 4.01 3.89 1aicA1 GLY 89 HA3 0.03 0.05 0.57 -0.51 4.01 4.15 1aicA1 LYS 90 H 0.01 0.11 0.10 -0.55 8.42 8.08 1aicA1 LYS 90 HA 0.01 0.07 0.19 -0.75 4.32 3.83 1aicA1 LYS 90 HB2 0.00 -0.02 0.11 -0.04 1.87 1.93 1aicA1 LYS 90 HB3 0.00 0.00 0.04 -0.04 1.79 1.80 1aicA1 LYS 90 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 1aicA1 LYS 90 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1aicA1 LYS 90 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1aicA1 LYS 90 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1aicA1 LYS 90 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1aicA1 LYS 90 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1aicA1 GLY 91 H 0.01 0.07 -0.25 -0.55 8.43 7.71 1aicA1 GLY 91 HA2 0.00 0.25 0.84 -0.51 4.01 4.60 1aicA1 GLY 91 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1aicA1 SER 92 H 0.02 0.42 -0.37 -0.55 8.46 7.98 1aicA1 SER 92 HA -0.02 0.05 0.40 -0.75 4.49 4.16 1aicA1 SER 92 HB2 0.05 0.44 0.02 -0.04 3.95 4.42 1aicA1 SER 92 HB3 -0.01 -0.19 -0.05 -0.04 3.93 3.64 1aicA1 ALA 93 H -0.04 0.21 0.19 -0.55 8.40 8.22 1aicA1 ALA 93 HA -0.03 0.07 0.46 -0.75 4.34 4.09 1aicA1 ALA 93 HB3 -0.04 0.05 0.13 -0.04 1.41 1.50 1aicA1 LEU 94 H -0.14 0.15 -0.22 -0.55 8.37 7.61 1aicA1 LEU 94 HA -0.12 0.11 0.04 -0.75 4.35 3.62 1aicA1 LEU 94 HB2 -0.45 -0.04 -0.04 -0.04 1.64 1.06 1aicA1 LEU 94 HB3 -0.35 -0.02 -0.12 -0.04 1.64 1.11 1aicA1 LEU 94 HG -0.22 0.09 -0.06 -0.04 1.64 1.41 1aicA1 LEU 94 HD13 -0.25 0.04 -0.01 -0.04 0.93 0.67 1aicA1 LEU 94 HD23 -0.79 0.02 -0.10 -0.04 0.89 -0.02 1aicA1 ILE 95 H -0.05 0.26 -0.66 -0.55 8.25 7.25 1aicA1 ILE 95 HA -0.01 0.05 0.50 -0.75 4.18 3.97 1aicA1 ILE 95 HB 0.00 0.17 0.01 -0.04 1.89 2.03 1aicA1 ILE 95 HG12 0.09 -0.04 -0.17 -0.04 1.49 1.33 1aicA1 ILE 95 HG13 0.07 -0.08 -0.16 -0.04 1.21 0.99 1aicA1 ILE 95 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1aicA1 ILE 95 HD13 0.06 0.02 -0.25 -0.04 0.88 0.66 1aicA1 ASN 96 H -0.02 0.52 0.07 -0.55 8.53 8.55 1aicA1 ASN 96 HA -0.01 0.03 0.41 -0.75 4.76 4.44 1aicA1 ASN 96 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.96 1aicA1 ASN 96 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1aicA1 ASN 96 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1aicA1 ASN 96 HD22 -0.01 -0.01 -0.15 -0.04 7.74 7.53 1aicA1 ASP 97 H -0.03 0.83 -0.11 -0.55 8.40 8.55 1aicA1 ASP 97 HA -0.01 0.09 0.57 -0.75 4.63 4.53 1aicA1 ASP 97 HB2 -0.03 0.04 -0.13 -0.04 2.71 2.54 1aicA1 ASP 97 HB3 -0.02 -0.06 0.11 -0.04 2.70 2.70 1aicA1 LYS 98 H -0.02 0.42 -0.74 -0.55 8.42 7.53 1aicA1 LYS 98 HA -0.02 0.04 0.33 -0.75 4.32 3.92 1aicA1 LYS 98 HB2 -0.01 0.09 -0.21 -0.04 1.87 1.69 1aicA1 LYS 98 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 1aicA1 LYS 98 HG2 -0.01 0.03 0.07 -0.04 1.46 1.51 1aicA1 LYS 98 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 1aicA1 LYS 98 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 1aicA1 LYS 98 HD3 0.00 -0.07 0.07 -0.04 1.68 1.64 1aicA1 LYS 98 HE2 -0.02 0.11 -0.07 -0.04 2.99 2.97 1aicA1 LYS 98 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1aicA1 ARG 99 H -0.04 0.60 -0.03 -0.55 8.46 8.45 1aicA1 ARG 99 HA -0.02 0.04 0.35 -0.75 4.34 3.96 1aicA1 ARG 99 HB2 -0.07 -0.06 -0.05 -0.04 1.90 1.67 1aicA1 ARG 99 HB3 -0.03 0.19 0.08 -0.04 1.80 2.00 1aicA1 ARG 99 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.37 1aicA1 ARG 99 HG3 -0.05 -0.09 -0.21 -0.04 1.67 1.28 1aicA1 ARG 99 HD2 -0.01 0.11 -0.24 -0.04 3.22 3.04 1aicA1 ARG 99 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 1aicA1 ALA 100 H -0.03 0.19 -0.07 -0.55 8.40 7.93 1aicA1 ALA 100 HA -0.03 0.38 1.08 -0.75 4.34 5.01 1aicA1 ALA 100 HB3 0.06 -0.04 -0.12 -0.04 1.41 1.27 1aicA1 ARG 101 H -0.16 0.59 0.29 -0.55 8.46 8.62 1aicA1 ARG 101 HA -0.28 0.13 0.80 -0.75 4.34 4.24 1aicA1 ARG 101 HB2 -0.69 -0.00 0.09 -0.04 1.90 1.26 1aicA1 ARG 101 HB3 -1.66 0.01 -0.04 -0.04 1.80 0.07 1aicA1 ARG 101 HG2 -0.17 -0.03 -0.48 -0.04 1.67 0.96 1aicA1 ARG 101 HG3 -0.19 0.03 -0.20 -0.04 1.67 1.26 1aicA1 ARG 101 HD2 -0.19 -0.04 0.08 -0.04 3.22 3.02 1aicA1 ARG 101 HD3 -0.09 0.13 -0.12 -0.04 3.22 3.10 1aicA1 THR 102 H -0.20 0.18 0.09 -0.55 8.28 7.80 1aicA1 THR 102 HA -0.08 0.30 1.03 -0.75 4.39 4.89 1aicA1 THR 102 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 1aicA1 THR 102 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 1aicA1 ALA 103 H 0.14 0.63 0.30 -0.55 8.40 8.93 1aicA1 ALA 103 HA 0.30 0.17 0.90 -0.75 4.34 4.96 1aicA1 ALA 103 HB3 0.30 0.02 0.04 -0.04 1.41 1.73 1aicA1 GLN 104 H 0.16 0.66 0.14 -0.55 8.47 8.89 1aicA1 GLN 104 HA 0.25 0.07 0.72 -0.75 4.36 4.64 1aicA1 GLN 104 HB2 0.10 -0.06 0.11 -0.04 2.15 2.26 1aicA1 GLN 104 HB3 0.04 0.10 0.03 -0.04 2.02 2.14 1aicA1 GLN 104 HG2 -0.14 0.06 -0.37 -0.04 2.40 1.91 1aicA1 GLN 104 HG3 -0.55 -0.04 0.05 -0.04 2.39 1.80 1aicA1 GLN 104 HE21 -0.23 0.04 -0.14 -0.04 6.97 6.60 1aicA1 GLN 104 HE22 -0.27 0.08 -0.12 -0.04 7.69 7.34 1aicA1 THR 105 H 0.05 0.46 0.20 -0.55 8.28 8.43 1aicA1 THR 105 HA 0.04 0.30 0.77 -0.75 4.39 4.74 1aicA1 THR 105 HB 0.04 0.03 -0.40 -0.04 4.32 3.95 1aicA1 THR 105 HG23 0.14 0.05 -0.45 -0.04 1.22 0.92 1aicA1 PRO 106 HA -0.14 0.30 0.65 -0.51 4.44 4.74 1aicA1 PRO 106 HB2 -0.16 -0.05 0.16 -0.04 2.28 2.19 1aicA1 PRO 106 HB3 -0.24 0.10 0.15 -0.04 2.02 1.98 1aicA1 PRO 106 HG2 -0.34 -0.06 0.10 -0.04 2.03 1.68 1aicA1 PRO 106 HG3 -0.74 0.12 0.07 -0.04 2.03 1.44 1aicA1 PRO 106 HD2 -0.71 0.13 0.10 -0.04 3.68 3.16 1aicA1 PRO 106 HD3 -0.84 0.19 0.07 -0.04 3.65 3.03 1aicA1 GLY 107 H -0.05 0.43 -0.20 -0.55 8.43 8.07 1aicA1 GLY 107 HA2 -0.01 -0.02 -0.03 -0.51 4.01 3.44 1aicA1 GLY 107 HA3 -0.02 0.12 0.35 -0.51 4.01 3.95 1aicA1 GLY 108 H -0.04 0.09 0.12 -0.55 8.43 8.06 1aicA1 GLY 108 HA2 -0.01 0.23 0.41 -0.51 4.01 4.13 1aicA1 GLY 108 HA3 -0.07 0.01 0.15 -0.51 4.01 3.59 1aicA1 THR 109 H 0.03 0.07 -0.09 -0.55 8.28 7.75 1aicA1 THR 109 HA 0.18 0.08 0.43 -0.75 4.39 4.32 1aicA1 THR 109 HB 0.08 0.12 0.05 -0.04 4.32 4.52 1aicA1 THR 109 HG23 0.13 0.02 -0.02 -0.04 1.22 1.32 1aicA1 GLY 110 H 0.01 0.18 -0.49 -0.55 8.43 7.58 1aicA1 GLY 110 HA2 0.02 0.06 0.12 -0.51 4.01 3.69 1aicA1 GLY 110 HA3 -0.03 0.16 0.03 -0.51 4.01 3.66 1aicA1 ALA 111 H 0.03 0.36 -0.43 -0.55 8.40 7.82 1aicA1 ALA 111 HA 0.08 0.07 0.28 -0.75 4.34 4.01 1aicA1 ALA 111 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 1aicA1 LEU 112 H 0.06 0.40 -0.43 -0.55 8.37 7.85 1aicA1 LEU 112 HA 0.09 0.02 0.33 -0.75 4.35 4.04 1aicA1 LEU 112 HB2 0.08 0.18 0.16 -0.04 1.64 2.03 1aicA1 LEU 112 HB3 -0.07 0.01 -0.03 -0.04 1.64 1.52 1aicA1 LEU 112 HG 0.16 0.00 -0.04 -0.04 1.64 1.72 1aicA1 LEU 112 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 1aicA1 LEU 112 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.07 1aicA1 ARG 113 H 0.00 0.47 -0.05 -0.55 8.46 8.34 1aicA1 ARG 113 HA -0.07 0.07 0.49 -0.75 4.34 4.08 1aicA1 ARG 113 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.84 1aicA1 ARG 113 HB3 0.03 0.06 0.10 -0.04 1.80 1.95 1aicA1 ARG 113 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.60 1aicA1 ARG 113 HG3 0.04 0.03 -0.22 -0.04 1.67 1.49 1aicA1 ARG 113 HD2 -0.04 -0.05 0.04 -0.04 3.22 3.14 1aicA1 ARG 113 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 1aicA1 VAL 114 H 0.09 0.56 -0.17 -0.55 8.24 8.18 1aicA1 VAL 114 HA 0.10 0.05 0.30 -0.75 4.13 3.83 1aicA1 VAL 114 HB 0.12 0.07 0.07 -0.04 2.12 2.33 1aicA1 VAL 114 HG13 0.09 -0.00 -0.18 -0.04 0.97 0.84 1aicA1 VAL 114 HG23 0.19 -0.00 -0.07 -0.04 0.95 1.03 1aicA1 ALA 115 H 0.11 0.35 -0.36 -0.55 8.40 7.96 1aicA1 ALA 115 HA 0.19 0.04 0.49 -0.75 4.34 4.30 1aicA1 ALA 115 HB3 0.19 0.01 0.05 -0.04 1.41 1.62 1aicA1 ALA 116 H 0.13 0.49 -0.19 -0.55 8.40 8.28 1aicA1 ALA 116 HA 0.25 -0.04 0.18 -0.75 4.34 3.98 1aicA1 ALA 116 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 1aicA1 ASP 117 H 0.11 0.58 -0.11 -0.55 8.40 8.43 1aicA1 ASP 117 HA 0.06 0.11 0.45 -0.75 4.63 4.49 1aicA1 ASP 117 HB2 0.09 0.00 0.03 -0.04 2.71 2.79 1aicA1 ASP 117 HB3 0.06 0.01 -0.03 -0.04 2.70 2.70 1aicA1 PHE 118 H 0.27 0.38 -0.42 -0.55 8.34 8.01 1aicA1 PHE 118 HA 0.04 0.03 0.28 -0.75 4.62 4.22 1aicA1 PHE 118 HB2 0.06 -0.03 0.10 -0.04 3.15 3.24 1aicA1 PHE 118 HB3 0.09 0.14 0.24 -0.04 3.06 3.48 1aicA1 PHE 118 HD2 0.08 0.03 -0.17 -0.04 7.28 7.17 1aicA1 PHE 118 HE2 0.09 0.03 -0.04 -0.04 7.38 7.42 1aicA1 PHE 118 HZ 0.09 -0.06 -0.07 -0.04 7.32 7.24 1aicA1 LEU 119 H 0.22 0.65 -0.11 -0.55 8.37 8.58 1aicA1 LEU 119 HA -0.23 -0.05 0.32 -0.75 4.35 3.64 1aicA1 LEU 119 HB2 0.13 0.09 0.02 -0.04 1.64 1.83 1aicA1 LEU 119 HB3 0.06 -0.10 -0.09 -0.04 1.64 1.47 1aicA1 LEU 119 HG 0.36 0.16 -0.02 -0.04 1.64 2.10 1aicA1 LEU 119 HD13 0.18 -0.03 -0.16 -0.04 0.93 0.88 1aicA1 LEU 119 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 1aicA1 ALA 120 H 0.05 0.69 -0.15 -0.55 8.40 8.44 1aicA1 ALA 120 HA 0.01 0.02 0.04 -0.75 4.34 3.65 1aicA1 ALA 120 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1aicA1 LYS 121 H -0.06 0.35 -0.50 -0.55 8.42 7.66 1aicA1 LYS 121 HA -0.02 0.27 0.22 -0.75 4.32 4.03 1aicA1 LYS 121 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.73 1aicA1 LYS 121 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 1aicA1 LYS 121 HG2 0.01 0.11 0.06 -0.04 1.46 1.60 1aicA1 LYS 121 HG3 0.02 -0.08 -0.01 -0.04 1.46 1.35 1aicA1 LYS 121 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 1aicA1 LYS 121 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 1aicA1 LYS 121 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 1aicA1 LYS 121 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1aicA1 ASN 122 H -0.16 0.17 -0.08 -0.55 8.53 7.92 1aicA1 ASN 122 HA -0.08 0.17 1.06 -0.75 4.76 5.14 1aicA1 ASN 122 HB2 -0.56 0.30 0.09 -0.04 2.88 2.66 1aicA1 ASN 122 HB3 -0.25 -0.14 0.01 -0.04 2.79 2.37 1aicA1 ASN 122 HD21 0.02 -0.04 -0.12 -0.04 7.03 6.85 1aicA1 ASN 122 HD22 -0.13 0.20 -0.04 -0.04 7.74 7.73 1aicA1 THR 123 H -0.14 0.29 0.13 -0.55 8.28 8.00 1aicA1 THR 123 HA -0.06 0.14 0.87 -0.75 4.39 4.58 1aicA1 THR 123 HB -0.21 0.10 0.15 -0.04 4.32 4.32 1aicA1 THR 123 HG23 -0.00 -0.06 0.09 -0.04 1.22 1.20 1aicA1 SER 124 H 0.00 0.06 0.17 -0.55 8.46 8.15 1aicA1 SER 124 HA 0.00 0.29 0.86 -0.75 4.49 4.89 1aicA1 SER 124 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 1aicA1 SER 124 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 1aicA1 VAL 125 H 0.01 -0.05 -0.08 -0.55 8.24 7.56 1aicA1 VAL 125 HA 0.05 0.18 0.47 -0.75 4.13 4.08 1aicA1 VAL 125 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 1aicA1 VAL 125 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.88 1aicA1 VAL 125 HG23 0.08 0.04 0.03 -0.04 0.95 1.05 1aicA1 LYS 126 H 0.03 -0.28 0.33 -0.55 8.42 7.94 1aicA1 LYS 126 HA 0.01 0.21 0.47 -0.75 4.32 4.25 1aicA1 LYS 126 HB2 0.01 0.21 0.03 -0.04 1.87 2.08 1aicA1 LYS 126 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.70 1aicA1 LYS 126 HG2 -0.02 -0.13 0.10 -0.04 1.46 1.37 1aicA1 LYS 126 HG3 -0.00 0.06 0.17 -0.04 1.46 1.65 1aicA1 LYS 126 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1aicA1 LYS 126 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.57 1aicA1 LYS 126 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.88 1aicA1 LYS 126 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1aicA1 ARG 129 H 0.01 -0.10 0.28 -0.55 8.46 8.10 1aicA1 ARG 129 HA -0.13 0.38 1.03 -0.75 4.34 4.87 1aicA1 ARG 129 HB2 -0.01 0.06 -0.40 -0.04 1.90 1.51 1aicA1 ARG 129 HB3 0.08 -0.03 0.08 -0.04 1.80 1.89 1aicA1 ARG 129 HG2 -0.30 -0.03 -0.26 -0.04 1.67 1.04 1aicA1 ARG 129 HG3 -0.32 0.03 -0.12 -0.04 1.67 1.23 1aicA1 ARG 129 HD2 0.16 0.02 -0.10 -0.04 3.22 3.25 1aicA1 ARG 129 HD3 0.62 -0.01 -0.11 -0.04 3.22 3.68 1aicA1 VAL 133 H -0.25 0.65 0.30 -0.55 8.24 8.39 1aicA1 VAL 133 HA -0.07 0.45 0.83 -0.75 4.13 4.60 1aicA1 VAL 133 HB -0.25 0.02 -0.08 -0.04 2.12 1.77 1aicA1 VAL 133 HG13 -0.91 -0.01 -0.09 -0.04 0.97 -0.08 1aicA1 VAL 133 HG23 -0.42 -0.02 -0.33 -0.04 0.95 0.14 1aicA1 TRP 134 H 0.14 0.71 0.28 -0.55 7.97 8.55 1aicA1 TRP 134 HA -0.09 0.27 0.65 -0.75 4.62 4.70 1aicA1 TRP 134 HB2 -0.28 -0.00 0.25 -0.04 3.23 3.16 1aicA1 TRP 134 HB3 0.00 -0.01 -0.08 -0.04 3.23 3.11 1aicA1 TRP 134 HD1 -0.21 0.20 -0.10 -0.04 7.22 7.06 1aicA1 TRP 134 HE1 -0.08 -0.01 -0.12 -0.04 10.20 9.96 1aicA1 TRP 134 HE3 0.04 -0.05 -0.48 -0.04 7.59 7.06 1aicA1 TRP 134 HZ2 -0.02 -0.05 -0.02 -0.04 7.44 7.31 1aicA1 TRP 134 HZ3 0.01 0.16 -0.11 -0.04 7.13 7.15 1aicA1 TRP 134 HH2 -0.01 -0.00 0.02 -0.04 7.19 7.16 1aicA1 VAL 135 H -0.07 0.63 0.41 -0.55 8.24 8.67 1aicA1 VAL 135 HA -0.08 0.18 0.96 -0.75 4.13 4.44 1aicA1 VAL 135 HB -0.10 -0.09 0.15 -0.04 2.12 2.04 1aicA1 VAL 135 HG13 -0.17 0.01 -0.18 -0.04 0.97 0.59 1aicA1 VAL 135 HG23 -0.06 0.06 -0.09 -0.04 0.95 0.81 1aicA1 SER 136 H -0.34 0.06 0.13 -0.55 8.46 7.76 1aicA1 SER 136 HA -1.40 0.12 0.54 -0.75 4.49 3.00 1aicA1 SER 136 HB2 -0.55 0.02 -0.10 -0.04 3.95 3.29 1aicA1 SER 136 HB3 -0.62 -0.01 0.08 -0.04 3.93 3.34 1aicA1 ASN 137 H -0.14 0.45 0.19 -0.55 8.53 8.49 1aicA1 ASN 137 HA -0.01 0.10 0.88 -0.75 4.76 4.97 1aicA1 ASN 137 HB2 0.01 0.04 -0.04 -0.04 2.88 2.84 1aicA1 ASN 137 HB3 0.07 -0.09 0.19 -0.04 2.79 2.92 1aicA1 ASN 137 HD21 0.04 -0.01 -0.03 -0.04 7.03 7.00 1aicA1 ASN 137 HD22 0.04 0.03 -0.06 -0.04 7.74 7.70 1aicA1 PRO 138 HA 0.05 0.09 0.39 -0.51 4.44 4.46 1aicA1 PRO 138 HB2 0.09 0.08 0.04 -0.04 2.28 2.45 1aicA1 PRO 138 HB3 0.18 0.02 0.09 -0.04 2.02 2.26 1aicA1 PRO 138 HG2 -0.03 -0.02 -0.12 -0.04 2.03 1.82 1aicA1 PRO 138 HG3 0.27 0.03 -0.01 -0.04 2.03 2.28 1aicA1 PRO 138 HD2 0.16 0.03 0.33 -0.04 3.68 4.16 1aicA1 PRO 138 HD3 0.29 0.08 0.11 -0.04 3.65 4.09 1aicA1 SER 139 H 0.04 0.21 0.16 -0.55 8.46 8.32 1aicA1 SER 139 HA -0.06 0.21 0.72 -0.75 4.49 4.61 1aicA1 SER 139 HB2 0.04 0.27 -0.12 -0.04 3.95 4.11 1aicA1 SER 139 HB3 0.16 0.00 -0.02 -0.04 3.93 4.04 1aicA1 TRP 140 H 0.32 0.15 0.17 -0.55 7.97 8.06 1aicA1 TRP 140 HA -0.14 0.11 0.56 -0.75 4.62 4.39 1aicA1 TRP 140 HB2 -0.19 0.06 0.15 -0.04 3.23 3.20 1aicA1 TRP 140 HB3 -0.51 -0.03 0.15 -0.04 3.23 2.80 1aicA1 TRP 140 HD1 -0.15 0.09 0.06 -0.04 7.22 7.18 1aicA1 TRP 140 HE1 -0.07 0.05 0.01 -0.04 10.20 10.14 1aicA1 TRP 140 HE3 -1.11 0.02 -0.09 -0.04 7.59 6.38 1aicA1 TRP 140 HZ2 -0.06 0.04 -0.01 -0.04 7.44 7.37 1aicA1 TRP 140 HZ3 -0.19 0.08 -0.14 -0.04 7.13 6.84 1aicA1 TRP 140 HH2 -0.09 -0.00 -0.04 -0.04 7.19 7.01 1aicA1 PRO 141 HA -0.12 0.11 0.43 -0.51 4.44 4.35 1aicA1 PRO 141 HB2 -0.17 0.04 0.09 -0.04 2.28 2.20 1aicA1 PRO 141 HB3 -0.08 0.09 0.16 -0.04 2.02 2.15 1aicA1 PRO 141 HG2 -0.27 -0.05 0.14 -0.04 2.03 1.81 1aicA1 PRO 141 HG3 -0.06 0.04 0.12 -0.04 2.03 2.09 1aicA1 PRO 141 HD2 0.13 0.04 0.28 -0.04 3.68 4.10 1aicA1 PRO 141 HD3 0.01 0.29 0.27 -0.04 3.65 4.18 1aicA1 ASN 142 H -1.52 0.10 -0.26 -0.55 8.53 6.30 1aicA1 ASN 142 HA -0.49 0.13 0.33 -0.75 4.76 3.98 1aicA1 ASN 142 HB2 -0.90 -0.01 0.06 -0.04 2.88 1.99 1aicA1 ASN 142 HB3 -2.52 -0.01 0.01 -0.04 2.79 0.22 1aicA1 ASN 142 HD21 -0.18 0.08 -0.01 -0.04 7.03 6.88 1aicA1 ASN 142 HD22 -0.42 -0.05 -0.02 -0.04 7.74 7.21 1aicA1 HIS 143 H -0.30 0.49 -0.59 -0.55 8.41 7.47 1aicA1 HIS 143 HA -0.00 0.03 0.47 -0.75 4.63 4.37 1aicA1 HIS 143 HB2 0.05 0.38 0.15 -0.04 3.26 3.80 1aicA1 HIS 143 HB3 0.16 0.05 -0.01 -0.04 3.20 3.35 1aicA1 HIS 143 HD2 0.28 0.02 -0.00 -0.04 6.97 7.22 1aicA1 HIS 143 HE1 -0.23 -0.04 0.03 -0.04 7.75 7.46 1aicA1 LYS 144 H 0.02 0.26 -0.07 -0.55 8.42 8.08 1aicA1 LYS 144 HA 0.10 0.08 0.32 -0.75 4.32 4.06 1aicA1 LYS 144 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 1aicA1 LYS 144 HB3 -0.05 0.05 0.09 -0.04 1.79 1.84 1aicA1 LYS 144 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.35 1aicA1 LYS 144 HG3 -0.02 0.01 0.06 -0.04 1.46 1.46 1aicA1 LYS 144 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1aicA1 LYS 144 HD3 -0.04 0.04 0.01 -0.04 1.68 1.64 1aicA1 LYS 144 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.89 1aicA1 LYS 144 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1aicA1 SER 145 H -0.13 0.11 -0.37 -0.55 8.46 7.52 1aicA1 SER 145 HA -0.06 0.10 0.36 -0.75 4.49 4.13 1aicA1 SER 145 HB2 -0.18 0.03 0.02 -0.04 3.95 3.77 1aicA1 SER 145 HB3 -0.11 0.04 0.02 -0.04 3.93 3.85 1aicA1 VAL 146 H -0.18 0.40 -0.12 -0.55 8.24 7.80 1aicA1 VAL 146 HA -0.14 0.07 0.39 -0.75 4.13 3.70 1aicA1 VAL 146 HB -0.28 0.01 -0.08 -0.04 2.12 1.73 1aicA1 VAL 146 HG13 -0.13 0.02 0.03 -0.04 0.97 0.85 1aicA1 VAL 146 HG23 -0.59 0.02 0.06 -0.04 0.95 0.40 1aicA1 PHE 147 H -0.22 0.39 -0.12 -0.55 8.34 7.83 1aicA1 PHE 147 HA 0.01 0.03 0.13 -0.75 4.62 4.04 1aicA1 PHE 147 HB2 -0.04 0.06 0.01 -0.04 3.15 3.15 1aicA1 PHE 147 HB3 -0.03 0.02 -0.11 -0.04 3.06 2.90 1aicA1 PHE 147 HD2 -0.00 0.09 -0.10 -0.04 7.28 7.23 1aicA1 PHE 147 HE2 -0.04 -0.06 -0.08 -0.04 7.38 7.16 1aicA1 PHE 147 HZ 0.01 -0.06 -0.09 -0.04 7.32 7.14 1aicA1 ASN 148 H 0.05 0.50 -0.19 -0.55 8.53 8.34 1aicA1 ASN 148 HA 0.03 0.17 0.32 -0.75 4.76 4.53 1aicA1 ASN 148 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 1aicA1 ASN 148 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 1aicA1 ASN 148 HD21 -0.03 -0.07 0.02 -0.04 7.03 6.91 1aicA1 ASN 148 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.61 1aicA1 SER 149 H -0.02 0.48 -0.24 -0.55 8.46 8.13 1aicA1 SER 149 HA -0.01 0.01 0.46 -0.75 4.49 4.19 1aicA1 SER 149 HB2 -0.04 0.19 0.16 -0.04 3.95 4.22 1aicA1 SER 149 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.86 1aicA1 ALA 150 H 0.02 0.39 -0.42 -0.55 8.40 7.84 1aicA1 ALA 150 HA 0.02 0.15 0.72 -0.75 4.34 4.47 1aicA1 ALA 150 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.32 1aicA1 GLY 151 H 0.02 0.32 -0.30 -0.55 8.43 7.92 1aicA1 GLY 151 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1aicA1 GLY 151 HA3 0.01 0.08 0.57 -0.51 4.01 4.17 1aicA1 LEU 152 H 0.05 0.28 0.03 -0.55 8.37 8.18 1aicA1 LEU 152 HA 0.01 0.21 0.69 -0.75 4.35 4.50 1aicA1 LEU 152 HB2 0.11 0.08 -0.09 -0.04 1.64 1.71 1aicA1 LEU 152 HB3 0.02 -0.03 -0.24 -0.04 1.64 1.36 1aicA1 LEU 152 HG 0.03 -0.15 -0.36 -0.04 1.64 1.12 1aicA1 LEU 152 HD13 0.04 0.06 -0.38 -0.04 0.93 0.60 1aicA1 LEU 152 HD23 0.17 -0.02 -0.18 -0.04 0.89 0.82 1aicA1 GLU 154 H -0.05 0.65 0.28 -0.55 8.60 8.93 1aicA1 GLU 154 HA -0.07 0.06 0.61 -0.75 4.29 4.13 1aicA1 GLU 154 HB2 -0.09 0.19 0.24 -0.04 2.09 2.40 1aicA1 GLU 154 HB3 -0.19 -0.09 -0.13 -0.04 1.99 1.54 1aicA1 GLU 154 HG2 -0.08 -0.01 0.05 -0.04 2.34 2.26 1aicA1 GLU 154 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 1aicA1 VAL 155 H -0.12 0.16 0.18 -0.55 8.24 7.91 1aicA1 VAL 155 HA -0.27 0.41 1.20 -0.75 4.13 4.71 1aicA1 VAL 155 HB -0.16 0.05 0.12 -0.04 2.12 2.09 1aicA1 VAL 155 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1aicA1 VAL 155 HG23 -0.09 -0.05 -0.11 -0.04 0.95 0.66 1aicA1 ARG 156 H -0.59 0.40 0.17 -0.55 8.46 7.88 1aicA1 ARG 156 HA -0.45 0.17 0.89 -0.75 4.34 4.20 1aicA1 ARG 156 HB2 -2.51 -0.04 -0.07 -0.04 1.90 -0.77 1aicA1 ARG 156 HB3 -1.76 0.06 0.02 -0.04 1.80 0.07 1aicA1 ARG 156 HG2 -0.64 -0.03 -0.42 -0.04 1.67 0.53 1aicA1 ARG 156 HG3 -1.14 0.01 -0.14 -0.04 1.67 0.36 1aicA1 ARG 156 HD2 -0.30 0.00 -0.04 -0.04 3.22 2.85 1aicA1 ARG 156 HD3 -0.50 -0.01 0.03 -0.04 3.22 2.71 1aicA1 GLU 157 H -0.17 0.17 0.16 -0.55 8.60 8.21 1aicA1 GLU 157 HA -0.00 0.36 1.14 -0.75 4.29 5.04 1aicA1 GLU 157 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 1aicA1 GLU 157 HB3 0.02 0.02 -0.13 -0.04 1.99 1.86 1aicA1 GLU 157 HG2 -0.05 0.08 -0.21 -0.04 2.34 2.11 1aicA1 GLU 157 HG3 -0.08 -0.02 -0.31 -0.04 2.34 1.89 1aicA1 TYR 158 H 0.02 0.50 0.24 -0.55 8.29 8.51 1aicA1 TYR 158 HA 0.18 0.18 0.85 -0.75 4.56 5.02 1aicA1 TYR 158 HB2 0.02 0.04 0.09 -0.04 3.06 3.17 1aicA1 TYR 158 HB3 0.11 0.05 -0.10 -0.04 2.98 3.00 1aicA1 TYR 158 HD2 0.13 0.15 -0.22 -0.04 7.15 7.16 1aicA1 TYR 158 HE2 -0.01 0.05 -0.16 -0.04 6.85 6.70 1aicA1 ALA 159 H 0.21 0.18 0.13 -0.55 8.40 8.38 1aicA1 ALA 159 HA 0.13 0.10 0.57 -0.75 4.34 4.38 1aicA1 ALA 159 HB3 0.09 0.01 -0.07 -0.04 1.41 1.40 1aicA1 TYR 160 H 0.18 0.08 0.23 -0.55 8.29 8.22 1aicA1 TYR 160 HA 0.09 0.13 0.79 -0.75 4.56 4.82 1aicA1 TYR 160 HB2 -0.05 0.02 -0.42 -0.04 3.06 2.57 1aicA1 TYR 160 HB3 -0.00 0.21 0.02 -0.04 2.98 3.17 1aicA1 TYR 160 HD2 -0.00 0.06 -0.11 -0.04 7.15 7.06 1aicA1 TYR 160 HE2 -0.24 -0.01 -0.06 -0.04 6.85 6.50 1aicA1 TYR 161 H 0.29 0.27 0.31 -0.55 8.29 8.61 1aicA1 TYR 161 HA -0.06 0.28 0.97 -0.75 4.56 5.00 1aicA1 TYR 161 HB2 0.20 0.02 -0.00 -0.04 3.06 3.24 1aicA1 TYR 161 HB3 0.16 0.08 0.21 -0.04 2.98 3.39 1aicA1 TYR 161 HD2 0.13 0.07 -0.06 -0.04 7.15 7.25 1aicA1 TYR 161 HE2 0.17 0.02 -0.11 -0.04 6.85 6.89 1aicA1 ASP 162 H -0.32 0.60 0.24 -0.55 8.40 8.36 1aicA1 ASP 162 HA -0.29 0.14 0.82 -0.75 4.63 4.55 1aicA1 ASP 162 HB2 -0.16 0.01 -0.06 -0.04 2.71 2.46 1aicA1 ASP 162 HB3 -0.23 -0.02 0.06 -0.04 2.70 2.47 1aicA1 ALA 163 H -0.36 0.24 0.14 -0.55 8.40 7.87 1aicA1 ALA 163 HA -0.48 0.10 0.26 -0.75 4.34 3.47 1aicA1 ALA 163 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 1aicA1 GLU 164 H -0.27 -0.03 -0.18 -0.55 8.60 7.57 1aicA1 GLU 164 HA -0.23 0.15 0.30 -0.75 4.29 3.75 1aicA1 GLU 164 HB2 -0.17 -0.09 0.07 -0.04 2.09 1.86 1aicA1 GLU 164 HB3 -0.14 0.08 0.02 -0.04 1.99 1.91 1aicA1 GLU 164 HG2 -0.11 0.07 0.01 -0.04 2.34 2.27 1aicA1 GLU 164 HG3 -0.14 -0.12 0.07 -0.04 2.34 2.11 1aicA1 ASN 165 H -0.30 -0.06 -0.17 -0.55 8.53 7.45 1aicA1 ASN 165 HA -0.27 0.30 0.79 -0.75 4.76 4.83 1aicA1 ASN 165 HB2 -0.16 -0.12 -0.03 -0.04 2.88 2.54 1aicA1 ASN 165 HB3 -0.10 0.04 -0.04 -0.04 2.79 2.66 1aicA1 ASN 165 HD21 -0.08 0.05 -0.07 -0.04 7.03 6.88 1aicA1 ASN 165 HD22 -0.13 -0.12 -0.07 -0.04 7.74 7.39 1aicA1 HIS 166 H -0.56 0.32 -0.22 -0.55 8.41 7.40 1aicA1 HIS 166 HA -0.03 0.02 0.28 -0.75 4.63 4.15 1aicA1 HIS 166 HB2 -0.31 0.13 0.15 -0.04 3.26 3.19 1aicA1 HIS 166 HB3 -0.50 -0.03 0.11 -0.04 3.20 2.74 1aicA1 HIS 166 HD2 -0.39 -0.04 -0.14 -0.04 6.97 6.36 1aicA1 HIS 166 HE1 -0.13 -0.07 0.03 -0.04 7.75 7.53 1aicA1 THR 167 H -0.11 0.10 0.13 -0.55 8.28 7.85 1aicA1 THR 167 HA 0.07 0.28 0.79 -0.75 4.39 4.78 1aicA1 THR 167 HB -0.04 -0.06 0.03 -0.04 4.32 4.20 1aicA1 THR 167 HG23 0.02 0.08 -0.11 -0.04 1.22 1.16 1aicA1 LEU 168 H -0.07 0.22 0.09 -0.55 8.37 8.07 1aicA1 LEU 168 HA -0.30 0.32 0.66 -0.75 4.35 4.27 1aicA1 LEU 168 HB2 -0.20 0.03 -0.05 -0.04 1.64 1.37 1aicA1 LEU 168 HB3 -0.16 -0.09 0.10 -0.04 1.64 1.45 1aicA1 LEU 168 HG -0.58 0.04 -0.18 -0.04 1.64 0.87 1aicA1 LEU 168 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 1aicA1 LEU 168 HD23 -0.37 0.07 -0.23 -0.04 0.89 0.32 1aicA1 ASP 169 H -0.11 0.42 -0.08 -0.55 8.40 8.08 1aicA1 ASP 169 HA -0.01 0.12 1.04 -0.75 4.63 5.03 1aicA1 ASP 169 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 1aicA1 ASP 169 HB3 -0.08 0.01 -0.08 -0.04 2.70 2.51 1aicA1 PHE 170 H 0.12 0.37 0.05 -0.55 8.34 8.33 1aicA1 PHE 170 HA -0.09 0.14 0.47 -0.75 4.62 4.39 1aicA1 PHE 170 HB2 -0.09 0.09 0.12 -0.04 3.15 3.23 1aicA1 PHE 170 HB3 -0.05 -0.00 0.06 -0.04 3.06 3.03 1aicA1 PHE 170 HD2 -0.08 0.01 -0.03 -0.04 7.28 7.14 1aicA1 PHE 170 HE2 -0.07 0.04 -0.02 -0.04 7.38 7.30 1aicA1 PHE 170 HZ -0.03 0.11 0.08 -0.04 7.32 7.44 1aicA1 ASP 171 H 0.08 0.09 -0.11 -0.55 8.40 7.91 1aicA1 ASP 171 HA -0.05 0.13 0.27 -0.75 4.63 4.22 1aicA1 ASP 171 HB2 0.00 -0.07 0.07 -0.04 2.71 2.67 1aicA1 ASP 171 HB3 -0.01 0.10 -0.01 -0.04 2.70 2.74 1aicA1 ALA 172 H -0.01 0.04 -0.21 -0.55 8.40 7.67 1aicA1 ALA 172 HA -0.01 0.09 0.28 -0.75 4.34 3.95 1aicA1 ALA 172 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1aicA1 LEU 173 H -0.02 0.40 -0.42 -0.55 8.37 7.78 1aicA1 LEU 173 HA 0.11 0.02 0.40 -0.75 4.35 4.13 1aicA1 LEU 173 HB2 0.19 0.26 0.13 -0.04 1.64 2.18 1aicA1 LEU 173 HB3 -0.01 0.03 0.19 -0.04 1.64 1.81 1aicA1 LEU 173 HG -0.25 0.01 -0.01 -0.04 1.64 1.35 1aicA1 LEU 173 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1aicA1 LEU 173 HD23 0.26 -0.02 0.01 -0.04 0.89 1.10 1aicA1 ILE 174 H -0.21 0.60 -0.06 -0.55 8.25 8.03 1aicA1 ILE 174 HA -0.14 0.05 0.19 -0.75 4.18 3.53 1aicA1 ILE 174 HB -0.47 0.11 0.09 -0.04 1.89 1.58 1aicA1 ILE 174 HG12 -0.12 0.02 -0.04 -0.04 1.49 1.31 1aicA1 ILE 174 HG13 -0.15 0.03 -0.01 -0.04 1.21 1.04 1aicA1 ILE 174 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.68 1aicA1 ILE 174 HD13 -0.53 -0.03 -0.07 -0.04 0.88 0.21 1aicA1 ASN 175 H -0.07 0.38 -0.30 -0.55 8.53 7.99 1aicA1 ASN 175 HA -0.03 0.06 0.32 -0.75 4.76 4.36 1aicA1 ASN 175 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 1aicA1 ASN 175 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 1aicA1 ASN 175 HD21 -0.02 -0.09 -0.11 -0.04 7.03 6.77 1aicA1 ASN 175 HD22 -0.01 -0.07 -0.20 -0.04 7.74 7.42 1aicA1 SER 176 H -0.02 0.42 -0.18 -0.55 8.46 8.13 1aicA1 SER 176 HA 0.01 0.08 0.65 -0.75 4.49 4.48 1aicA1 SER 176 HB2 0.13 0.05 0.22 -0.04 3.95 4.31 1aicA1 SER 176 HB3 0.08 -0.06 0.17 -0.04 3.93 4.09 1aicA1 LEU 177 H -0.12 0.35 -0.32 -0.55 8.37 7.73 1aicA1 LEU 177 HA -0.67 0.07 0.45 -0.75 4.35 3.45 1aicA1 LEU 177 HB2 -0.08 0.07 0.04 -0.04 1.64 1.63 1aicA1 LEU 177 HB3 -0.42 0.00 0.10 -0.04 1.64 1.28 1aicA1 LEU 177 HG -0.41 0.06 -0.02 -0.04 1.64 1.22 1aicA1 LEU 177 HD13 -0.63 -0.03 -0.08 -0.04 0.93 0.16 1aicA1 LEU 177 HD23 -0.99 0.00 -0.13 -0.04 0.89 -0.28 1aicA1 ASN 178 H -0.10 0.21 -1.13 -0.55 8.53 6.96 1aicA1 ASN 178 HA 0.05 0.20 0.67 -0.75 4.76 4.93 1aicA1 ASN 178 HB2 -0.02 0.24 0.06 -0.04 2.88 3.12 1aicA1 ASN 178 HB3 -0.01 -0.09 0.05 -0.04 2.79 2.70 1aicA1 ASN 178 HD21 -0.01 -0.11 -0.12 -0.04 7.03 6.75 1aicA1 ASN 178 HD22 -0.02 0.32 -0.05 -0.04 7.74 7.95 1aicA1 GLU 179 H 0.02 0.15 -0.00 -0.55 8.60 8.21 1aicA1 GLU 179 HA 0.03 0.01 0.26 -0.75 4.29 3.83 1aicA1 GLU 179 HB2 0.03 -0.03 -0.07 -0.04 2.09 1.98 1aicA1 GLU 179 HB3 0.03 0.28 -0.01 -0.04 1.99 2.24 1aicA1 GLU 179 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1aicA1 GLU 179 HG3 0.09 -0.07 0.11 -0.04 2.34 2.43 1aicA1 ALA 180 H -0.02 0.27 0.13 -0.55 8.40 8.24 1aicA1 ALA 180 HA 0.07 -0.08 0.25 -0.75 4.34 3.83 1aicA1 ALA 180 HB3 -0.79 0.06 -0.06 -0.04 1.41 0.58 1aicA1 GLN 181 H 0.14 -0.05 -0.17 -0.55 8.47 7.85 1aicA1 GLN 181 HA 0.11 -0.03 0.28 -0.75 4.36 3.97 1aicA1 GLN 181 HB2 0.16 0.02 -0.21 -0.04 2.15 2.08 1aicA1 GLN 181 HB3 0.11 0.06 -0.01 -0.04 2.02 2.13 1aicA1 GLN 181 HG2 0.15 -0.12 0.06 -0.04 2.40 2.44 1aicA1 GLN 181 HG3 0.15 0.01 -0.04 -0.04 2.39 2.47 1aicA1 GLN 181 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 1aicA1 GLN 181 HE22 0.08 -0.05 0.01 -0.04 7.69 7.70 1aicA1 ALA 182 H 0.08 -0.01 0.14 -0.55 8.40 8.07 1aicA1 ALA 182 HA 0.13 0.24 0.53 -0.75 4.34 4.49 1aicA1 ALA 182 HB3 0.04 -0.01 0.20 -0.04 1.41 1.59 1aicA1 GLY 183 H 0.20 0.83 0.37 -0.55 8.43 9.28 1aicA1 GLY 183 HA2 0.14 -0.04 0.33 -0.51 4.01 3.93 1aicA1 GLY 183 HA3 0.11 0.04 0.40 -0.51 4.01 4.05 1aicA1 ASP 184 H 0.25 0.52 -0.31 -0.55 8.40 8.32 1aicA1 ASP 184 HA 0.15 0.02 0.80 -0.75 4.63 4.85 1aicA1 ASP 184 HB2 0.18 0.34 -0.09 -0.04 2.71 3.09 1aicA1 ASP 184 HB3 0.25 -0.04 -0.13 -0.04 2.70 2.74 1aicA1 VAL 185 H 0.09 0.82 0.44 -0.55 8.24 9.05 1aicA1 VAL 185 HA 0.07 0.20 0.96 -0.75 4.13 4.62 1aicA1 VAL 185 HB -0.08 -0.09 0.22 -0.04 2.12 2.14 1aicA1 VAL 185 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 1aicA1 VAL 185 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.95 1aicA1 VAL 186 H -0.05 0.74 0.30 -0.55 8.24 8.68 1aicA1 VAL 186 HA -0.20 0.10 0.88 -0.75 4.13 4.16 1aicA1 VAL 186 HB -0.27 -0.02 0.03 -0.04 2.12 1.81 1aicA1 VAL 186 HG13 -0.98 -0.01 -0.12 -0.04 0.97 -0.19 1aicA1 VAL 186 HG23 -1.07 0.02 -0.25 -0.04 0.95 -0.39 1aicA1 LEU 187 H -0.21 0.75 0.27 -0.55 8.37 8.64 1aicA1 LEU 187 HA -0.24 0.27 1.03 -0.75 4.35 4.65 1aicA1 LEU 187 HB2 -0.28 0.02 -0.01 -0.04 1.64 1.33 1aicA1 LEU 187 HB3 -0.19 -0.09 0.18 -0.04 1.64 1.51 1aicA1 LEU 187 HG -0.06 0.09 -0.04 -0.04 1.64 1.59 1aicA1 LEU 187 HD13 -0.34 -0.03 -0.07 -0.04 0.93 0.45 1aicA1 LEU 187 HD23 -0.11 -0.04 -0.22 -0.04 0.89 0.48 1aicA1 PHE 188 H -0.27 0.69 0.36 -0.55 8.34 8.57 1aicA1 PHE 188 HA 0.10 0.17 0.93 -0.75 4.62 5.05 1aicA1 PHE 188 HB2 -1.43 -0.04 0.01 -0.04 3.15 1.65 1aicA1 PHE 188 HB3 -0.15 0.03 -0.15 -0.04 3.06 2.75 1aicA1 PHE 188 HD2 -0.32 -0.03 -0.07 -0.04 7.28 6.82 1aicA1 PHE 188 HE2 0.08 0.02 -0.10 -0.04 7.38 7.34 1aicA1 PHE 188 HZ 0.10 0.06 -0.11 -0.04 7.32 7.32 1aicA1 HIS 189 H 0.47 0.19 0.15 -0.55 8.41 8.67 1aicA1 HIS 189 HA 0.09 0.09 0.76 -0.75 4.63 4.82 1aicA1 HIS 189 HB2 0.26 0.02 0.16 -0.04 3.26 3.66 1aicA1 HIS 189 HB3 0.11 -0.00 -0.07 -0.04 3.20 3.20 1aicA1 HIS 189 HD2 0.05 0.05 -0.02 -0.04 6.97 7.00 1aicA1 HIS 189 HE1 -0.25 0.26 0.25 -0.04 7.75 7.96 1aicA1 GLY 190 H -0.16 0.66 0.33 -0.55 8.43 8.71 1aicA1 GLY 190 HA2 -0.17 0.03 0.32 -0.51 4.01 3.68 1aicA1 GLY 190 HA3 -1.37 -0.02 0.32 -0.51 4.01 2.44 1aicA1 CYS 191 H -0.03 0.25 -0.07 -0.55 8.50 8.11 1aicA1 CYS 191 HA 0.24 0.14 0.32 -0.75 4.58 4.53 1aicA1 CYS 191 HB2 0.17 -0.07 0.10 -0.04 2.97 3.13 1aicA1 CYS 191 HB3 0.13 0.30 0.04 -0.04 2.97 3.40 1aicA1 CYS 192 H 0.16 0.19 -0.03 -0.55 8.50 8.28 1aicA1 CYS 192 HA 0.07 0.19 0.19 -0.75 4.58 4.27 1aicA1 CYS 192 HB2 -0.05 0.01 -0.02 -0.04 2.97 2.87 1aicA1 CYS 192 HB3 -0.24 0.05 0.03 -0.04 2.97 2.77 1aicA1 HIS 193 H 0.22 0.09 -0.25 -0.55 8.41 7.93 1aicA1 HIS 193 HA 0.16 0.04 0.28 -0.75 4.63 4.35 1aicA1 HIS 193 HB2 0.03 0.19 -0.02 -0.04 3.26 3.42 1aicA1 HIS 193 HB3 0.00 -0.26 0.00 -0.04 3.20 2.91 1aicA1 HIS 193 HD2 -0.75 -0.04 0.02 -0.04 6.97 6.15 1aicA1 HIS 193 HE1 -0.34 0.28 -0.18 -0.04 7.75 7.46 1aicA1 ASN 194 H 0.11 0.13 0.19 -0.55 8.53 8.41 1aicA1 ASN 194 HA -0.14 0.14 0.70 -0.75 4.76 4.70 1aicA1 ASN 194 HB2 -0.06 0.10 0.07 -0.04 2.88 2.94 1aicA1 ASN 194 HB3 -0.03 -0.09 0.22 -0.04 2.79 2.85 1aicA1 ASN 194 HD21 -0.36 0.01 0.01 -0.04 7.03 6.64 1aicA1 ASN 194 HD22 -0.31 -0.04 0.03 -0.04 7.74 7.39 1aicA1 PRO 195 HA -0.30 0.04 0.23 -0.51 4.44 3.90 1aicA1 PRO 195 HB2 -0.52 0.05 -0.04 -0.04 2.28 1.73 1aicA1 PRO 195 HB3 -0.25 -0.00 -0.07 -0.04 2.02 1.66 1aicA1 PRO 195 HG2 -0.69 0.06 -0.18 -0.04 2.03 1.17 1aicA1 PRO 195 HG3 -0.13 0.03 -0.10 -0.04 2.03 1.79 1aicA1 PRO 195 HD2 -0.16 0.19 -0.13 -0.04 3.68 3.55 1aicA1 PRO 195 HD3 -0.11 0.12 -0.44 -0.04 3.65 3.17 1aicA1 THR 196 H 0.07 0.10 -0.24 -0.55 8.28 7.66 1aicA1 THR 196 HA -0.35 0.12 0.33 -0.75 4.39 3.72 1aicA1 THR 196 HB -0.19 0.06 -0.05 -0.04 4.32 4.09 1aicA1 THR 196 HG23 -0.49 0.01 -0.15 -0.04 1.22 0.56 1aicA1 GLY 197 H 0.09 0.56 -0.01 -0.55 8.43 8.52 1aicA1 GLY 197 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 1aicA1 GLY 197 HA3 0.07 0.31 0.38 -0.51 4.01 4.26 1aicA1 ILE 198 H 0.12 -0.04 -0.62 -0.55 8.25 7.16 1aicA1 ILE 198 HA 0.10 0.20 0.65 -0.75 4.18 4.37 1aicA1 ILE 198 HB 0.13 -0.09 -0.09 -0.04 1.89 1.79 1aicA1 ILE 198 HG12 0.14 0.08 -0.17 -0.04 1.49 1.50 1aicA1 ILE 198 HG13 0.13 0.20 -0.26 -0.04 1.21 1.24 1aicA1 ILE 198 HG23 -0.02 -0.00 -0.37 -0.04 0.93 0.50 1aicA1 ILE 198 HD13 0.26 -0.01 -0.31 -0.04 0.88 0.78 1aicA1 ASP 199 H 0.08 0.31 0.17 -0.55 8.40 8.41 1aicA1 ASP 199 HA 0.18 0.18 0.81 -0.75 4.63 5.05 1aicA1 ASP 199 HB2 0.13 0.07 0.09 -0.04 2.71 2.96 1aicA1 ASP 199 HB3 0.23 0.18 0.02 -0.04 2.70 3.09 1aicA1 PRO 200 HA -0.32 0.02 0.55 -0.51 4.44 4.19 1aicA1 PRO 200 HB2 -1.79 0.02 -0.11 -0.04 2.28 0.36 1aicA1 PRO 200 HB3 -0.64 -0.01 -0.02 -0.04 2.02 1.31 1aicA1 PRO 200 HG2 -1.45 0.08 0.01 -0.04 2.03 0.64 1aicA1 PRO 200 HG3 -0.30 0.05 0.00 -0.04 2.03 1.74 1aicA1 PRO 200 HD2 -0.14 0.13 0.16 -0.04 3.68 3.79 1aicA1 PRO 200 HD3 0.06 0.15 0.21 -0.04 3.65 4.02 1aicA1 THR 201 H -0.28 0.04 0.19 -0.55 8.28 7.68 1aicA1 THR 201 HA 0.00 0.24 0.56 -0.75 4.39 4.45 1aicA1 THR 201 HB -0.02 -0.01 0.16 -0.04 4.32 4.41 1aicA1 THR 201 HG23 -0.08 0.06 0.08 -0.04 1.22 1.24 1aicA1 LEU 202 H 0.11 0.23 0.16 -0.55 8.37 8.31 1aicA1 LEU 202 HA 0.35 0.09 0.33 -0.75 4.35 4.37 1aicA1 LEU 202 HB2 0.15 0.03 0.15 -0.04 1.64 1.93 1aicA1 LEU 202 HB3 0.09 0.01 0.10 -0.04 1.64 1.81 1aicA1 LEU 202 HG 0.11 0.03 0.02 -0.04 1.64 1.76 1aicA1 LEU 202 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 1aicA1 LEU 202 HD23 0.19 -0.01 0.02 -0.04 0.89 1.05 1aicA1 GLU 203 H 0.01 0.07 -0.21 -0.55 8.60 7.92 1aicA1 GLU 203 HA 0.04 0.16 0.51 -0.75 4.29 4.25 1aicA1 GLU 203 HB2 -0.06 -0.06 0.11 -0.04 2.09 2.04 1aicA1 GLU 203 HB3 -0.02 0.07 0.04 -0.04 1.99 2.03 1aicA1 GLU 203 HG2 0.02 0.07 -0.00 -0.04 2.34 2.38 1aicA1 GLU 203 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 1aicA1 GLN 204 H -0.14 0.03 -0.20 -0.55 8.47 7.62 1aicA1 GLN 204 HA -0.12 0.09 0.38 -0.75 4.36 3.95 1aicA1 GLN 204 HB2 -0.41 -0.02 0.16 -0.04 2.15 1.84 1aicA1 GLN 204 HB3 -0.56 0.06 0.04 -0.04 2.02 1.52 1aicA1 GLN 204 HG2 -1.35 0.07 0.04 -0.04 2.40 1.12 1aicA1 GLN 204 HG3 -0.43 -0.07 0.07 -0.04 2.39 1.91 1aicA1 GLN 204 HE21 -0.42 0.08 0.06 -0.04 6.97 6.65 1aicA1 GLN 204 HE22 -1.22 -0.01 0.04 -0.04 7.69 6.46 1aicA1 TRP 205 H 0.08 0.50 -0.17 -0.55 7.97 7.83 1aicA1 TRP 205 HA 0.21 0.06 0.44 -0.75 4.62 4.58 1aicA1 TRP 205 HB2 0.12 0.02 0.09 -0.04 3.23 3.42 1aicA1 TRP 205 HB3 0.24 0.08 0.01 -0.04 3.23 3.51 1aicA1 TRP 205 HD1 0.09 -0.07 -0.29 -0.04 7.22 6.91 1aicA1 TRP 205 HE1 0.11 0.06 -0.01 -0.04 10.20 10.31 1aicA1 TRP 205 HE3 0.33 0.01 0.01 -0.04 7.59 7.90 1aicA1 TRP 205 HZ2 0.14 0.07 0.00 -0.04 7.44 7.61 1aicA1 TRP 205 HZ3 -0.77 0.01 -0.08 -0.04 7.13 6.25 1aicA1 TRP 205 HH2 0.13 0.06 -0.08 -0.04 7.19 7.26 1aicA1 GLN 206 H 0.24 0.44 -0.15 -0.55 8.47 8.45 1aicA1 GLN 206 HA 0.10 0.04 0.30 -0.75 4.36 4.05 1aicA1 GLN 206 HB2 0.11 0.19 0.23 -0.04 2.15 2.65 1aicA1 GLN 206 HB3 0.07 0.01 0.01 -0.04 2.02 2.06 1aicA1 GLN 206 HG2 0.05 0.01 0.05 -0.04 2.40 2.47 1aicA1 GLN 206 HG3 0.10 -0.02 0.05 -0.04 2.39 2.48 1aicA1 GLN 206 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.94 1aicA1 GLN 206 HE22 0.07 0.03 0.02 -0.04 7.69 7.77 1aicA1 THR 207 H 0.12 0.32 -0.27 -0.55 8.28 7.91 1aicA1 THR 207 HA 0.06 0.06 0.51 -0.75 4.39 4.27 1aicA1 THR 207 HB 0.32 0.04 0.13 -0.04 4.32 4.77 1aicA1 THR 207 HG23 0.14 -0.01 -0.08 -0.04 1.22 1.22 1aicA1 LEU 208 H 0.21 0.50 -0.09 -0.55 8.37 8.45 1aicA1 LEU 208 HA 0.15 0.01 0.35 -0.75 4.35 4.11 1aicA1 LEU 208 HB2 0.34 0.14 0.19 -0.04 1.64 2.27 1aicA1 LEU 208 HB3 0.35 -0.02 0.02 -0.04 1.64 1.95 1aicA1 LEU 208 HG 0.30 0.08 0.11 -0.04 1.64 2.08 1aicA1 LEU 208 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 1aicA1 LEU 208 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.90 1aicA1 ALA 209 H -0.12 0.46 -0.31 -0.55 8.40 7.88 1aicA1 ALA 209 HA -1.07 0.02 0.32 -0.75 4.34 2.85 1aicA1 ALA 209 HB3 -0.34 0.03 -0.02 -0.04 1.41 1.04 1aicA1 GLN 210 H -0.07 0.42 -0.18 -0.55 8.47 8.10 1aicA1 GLN 210 HA -0.08 0.02 0.32 -0.75 4.36 3.87 1aicA1 GLN 210 HB2 -0.02 0.18 0.30 -0.04 2.15 2.56 1aicA1 GLN 210 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 1aicA1 GLN 210 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.32 1aicA1 GLN 210 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 1aicA1 GLN 210 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 1aicA1 GLN 210 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1aicA1 LEU 211 H -0.04 0.66 0.01 -0.55 8.37 8.45 1aicA1 LEU 211 HA -0.17 -0.02 0.35 -0.75 4.35 3.76 1aicA1 LEU 211 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 1aicA1 LEU 211 HB3 0.01 0.04 0.08 -0.04 1.64 1.74 1aicA1 LEU 211 HG -0.46 0.06 -0.14 -0.04 1.64 1.05 1aicA1 LEU 211 HD13 -0.16 -0.02 0.03 -0.04 0.93 0.74 1aicA1 LEU 211 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1aicA1 SER 212 H -0.01 0.56 -0.36 -0.55 8.46 8.11 1aicA1 SER 212 HA -0.28 -0.03 0.44 -0.75 4.49 3.87 1aicA1 SER 212 HB2 0.60 -0.03 0.08 -0.04 3.95 4.56 1aicA1 SER 212 HB3 0.18 0.17 0.25 -0.04 3.93 4.49 1aicA1 VAL 213 H -0.11 0.53 0.08 -0.55 8.24 8.19 1aicA1 VAL 213 HA -0.19 0.02 0.53 -0.75 4.13 3.73 1aicA1 VAL 213 HB -0.19 -0.05 0.11 -0.04 2.12 1.94 1aicA1 VAL 213 HG13 -0.49 0.03 0.05 -0.04 0.97 0.52 1aicA1 VAL 213 HG23 -0.14 0.02 0.05 -0.04 0.95 0.84 1aicA1 GLU 214 H -0.21 0.42 -0.26 -0.55 8.60 7.99 1aicA1 GLU 214 HA -0.15 -0.03 0.34 -0.75 4.29 3.70 1aicA1 GLU 214 HB2 -0.15 -0.02 0.10 -0.04 2.09 1.97 1aicA1 GLU 214 HB3 -0.25 0.11 0.18 -0.04 1.99 2.00 1aicA1 GLU 214 HG2 -0.13 0.01 0.01 -0.04 2.34 2.18 1aicA1 GLU 214 HG3 -0.11 -0.08 0.02 -0.04 2.34 2.14 1aicA1 LYS 215 H -0.50 0.46 -0.11 -0.55 8.42 7.72 1aicA1 LYS 215 HA -0.31 0.02 0.36 -0.75 4.32 3.63 1aicA1 LYS 215 HB2 -1.15 0.26 0.19 -0.04 1.87 1.13 1aicA1 LYS 215 HB3 -1.74 -0.01 -0.10 -0.04 1.79 -0.10 1aicA1 LYS 215 HG2 -0.47 0.15 0.01 -0.04 1.46 1.10 1aicA1 LYS 215 HG3 -0.30 -0.04 0.06 -0.04 1.46 1.14 1aicA1 LYS 215 HD2 -0.33 -0.10 -0.06 -0.04 1.69 1.16 1aicA1 LYS 215 HD3 -0.47 0.01 0.03 -0.04 1.68 1.20 1aicA1 LYS 215 HE2 -0.12 -0.04 0.00 -0.04 2.99 2.79 1aicA1 LYS 215 HE3 -0.13 -0.09 -0.01 -0.04 2.99 2.71 1aicA1 GLY 216 H -0.28 0.35 -0.08 -0.55 8.43 7.87 1aicA1 GLY 216 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 1aicA1 GLY 216 HA3 -0.04 -0.02 0.55 -0.51 4.01 3.99 1aicA1 TRP 217 H 0.05 0.26 0.14 -0.55 7.97 7.87 1aicA1 TRP 217 HA 0.06 0.15 0.54 -0.75 4.62 4.62 1aicA1 TRP 217 HB2 0.16 -0.08 0.02 -0.04 3.23 3.29 1aicA1 TRP 217 HB3 0.09 -0.03 -0.10 -0.04 3.23 3.15 1aicA1 TRP 217 HD1 -0.01 0.04 -0.19 -0.04 7.22 7.02 1aicA1 TRP 217 HE1 -0.15 0.55 0.04 -0.04 10.20 10.59 1aicA1 TRP 217 HE3 0.17 -0.08 -0.05 -0.04 7.59 7.59 1aicA1 TRP 217 HZ2 -0.21 0.55 0.05 -0.04 7.44 7.80 1aicA1 TRP 217 HZ3 0.06 -0.10 -0.10 -0.04 7.13 6.94 1aicA1 TRP 217 HH2 -0.13 -0.06 -0.05 -0.04 7.19 6.91 1aicA1 LEU 218 H 0.25 0.80 0.30 -0.55 8.37 9.18 1aicA1 LEU 218 HA 0.27 0.22 0.91 -0.75 4.35 5.00 1aicA1 LEU 218 HB2 0.18 0.02 -0.01 -0.04 1.64 1.78 1aicA1 LEU 218 HB3 0.15 -0.09 0.10 -0.04 1.64 1.77 1aicA1 LEU 218 HG 0.18 0.04 -0.20 -0.04 1.64 1.62 1aicA1 LEU 218 HD13 0.19 0.02 -0.10 -0.04 0.93 1.00 1aicA1 LEU 218 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 1aicA1 PRO 219 HA 0.15 0.23 0.90 -0.51 4.44 5.20 1aicA1 PRO 219 HB2 0.26 -0.06 -0.01 -0.04 2.28 2.43 1aicA1 PRO 219 HB3 0.48 0.03 0.05 -0.04 2.02 2.54 1aicA1 PRO 219 HG2 0.20 -0.07 0.26 -0.04 2.03 2.38 1aicA1 PRO 219 HG3 -0.10 0.05 0.10 -0.04 2.03 2.04 1aicA1 PRO 219 HD2 0.29 0.16 0.31 -0.04 3.68 4.40 1aicA1 PRO 219 HD3 0.41 0.30 0.02 -0.04 3.65 4.33 1aicA1 LEU 220 H -0.04 0.68 0.37 -0.55 8.37 8.84 1aicA1 LEU 220 HA 0.17 0.24 0.90 -0.75 4.35 4.91 1aicA1 LEU 220 HB2 0.04 0.06 -0.17 -0.04 1.64 1.53 1aicA1 LEU 220 HB3 -0.01 -0.11 0.09 -0.04 1.64 1.57 1aicA1 LEU 220 HG 0.16 0.04 -0.07 -0.04 1.64 1.73 1aicA1 LEU 220 HD13 0.19 -0.01 -0.13 -0.04 0.93 0.93 1aicA1 LEU 220 HD23 0.18 -0.01 -0.24 -0.04 0.89 0.78 1aicA1 PHE 221 H 0.38 0.58 0.29 -0.55 8.34 9.04 1aicA1 PHE 221 HA 0.09 0.30 1.03 -0.75 4.62 5.28 1aicA1 PHE 221 HB2 0.10 0.05 0.24 -0.04 3.15 3.50 1aicA1 PHE 221 HB3 0.08 -0.09 -0.02 -0.04 3.06 3.00 1aicA1 PHE 221 HD2 -0.17 0.01 -0.10 -0.04 7.28 6.98 1aicA1 PHE 221 HE2 -0.91 0.03 -0.12 -0.04 7.38 6.34 1aicA1 PHE 221 HZ -1.60 0.04 -0.18 -0.04 7.32 5.54 1aicA1 ASP 222 H 0.07 0.63 0.39 -0.55 8.40 8.94 1aicA1 ASP 222 HA 0.12 0.19 0.90 -0.75 4.63 5.09 1aicA1 ASP 222 HB2 0.10 0.09 0.04 -0.04 2.71 2.90 1aicA1 ASP 222 HB3 -0.06 -0.08 0.21 -0.04 2.70 2.72 1aicA1 PHE 223 H 0.13 0.80 0.26 -0.55 8.34 8.98 1aicA1 PHE 223 HA 0.03 0.05 1.00 -0.75 4.62 4.95 1aicA1 PHE 223 HB2 -0.03 0.14 -0.06 -0.04 3.15 3.15 1aicA1 PHE 223 HB3 -0.11 -0.07 0.28 -0.04 3.06 3.12 1aicA1 PHE 223 HD2 -0.05 -0.09 -0.08 -0.04 7.28 7.03 1aicA1 PHE 223 HE2 -0.20 -0.02 -0.06 -0.04 7.38 7.06 1aicA1 PHE 223 HZ -0.16 0.14 0.07 -0.04 7.32 7.32 1aicA1 ALA 224 H -0.06 0.24 0.01 -0.55 8.40 8.05 1aicA1 ALA 224 HA -0.24 0.08 0.91 -0.75 4.34 4.34 1aicA1 ALA 224 HB3 -0.62 0.03 0.09 -0.04 1.41 0.86 1aicA1 TYR 225 H 0.12 0.09 -0.14 -0.55 8.29 7.81 1aicA1 TYR 225 HA -0.08 0.18 0.81 -0.75 4.56 4.72 1aicA1 TYR 225 HB2 -0.01 0.09 -0.08 -0.04 3.06 3.02 1aicA1 TYR 225 HB3 -0.14 -0.03 0.04 -0.04 2.98 2.81 1aicA1 TYR 225 HD2 -0.45 0.02 -0.03 -0.04 7.15 6.65 1aicA1 TYR 225 HE2 -0.75 0.01 -0.02 -0.04 6.85 6.05 1aicA1 GLN 226 H 0.18 0.17 -0.10 -0.55 8.47 8.17 1aicA1 GLN 226 HA 0.28 -0.02 0.27 -0.75 4.36 4.13 1aicA1 GLN 226 HB2 0.05 0.00 0.05 -0.04 2.15 2.21 1aicA1 GLN 226 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 1aicA1 GLN 226 HG2 0.08 -0.04 -0.12 -0.04 2.40 2.27 1aicA1 GLN 226 HG3 0.13 -0.02 -0.03 -0.04 2.39 2.43 1aicA1 GLN 226 HE21 -0.16 0.26 -0.07 -0.04 6.97 6.96 1aicA1 GLN 226 HE22 -0.04 0.62 0.11 -0.04 7.69 8.34 1aicA1 GLY 227 H 0.17 0.05 0.11 -0.55 8.43 8.21 1aicA1 GLY 227 HA2 0.02 -0.20 0.04 -0.51 4.01 3.36 1aicA1 GLY 227 HA3 0.06 0.28 0.69 -0.51 4.01 4.53 1aicA1 PHE 228 H 0.35 0.45 -0.03 -0.55 8.34 8.56 1aicA1 PHE 228 HA -0.01 0.25 0.61 -0.75 4.62 4.72 1aicA1 PHE 228 HB2 0.11 0.14 0.02 -0.04 3.15 3.37 1aicA1 PHE 228 HB3 -0.00 -0.05 0.04 -0.04 3.06 3.01 1aicA1 PHE 228 HD2 0.04 0.03 -0.19 -0.04 7.28 7.13 1aicA1 PHE 228 HE2 0.05 -0.01 -0.24 -0.04 7.38 7.14 1aicA1 PHE 228 HZ -0.04 0.06 -0.12 -0.04 7.32 7.18 1aicA1 ALA 229 H 0.14 -0.14 -0.11 -0.55 8.40 7.75 1aicA1 ALA 229 HA 0.09 0.24 0.96 -0.75 4.34 4.88 1aicA1 ALA 229 HB3 0.12 -0.04 0.08 -0.04 1.41 1.53 1aicA1 ARG 230 H 0.07 -0.11 0.12 -0.55 8.46 7.98 1aicA1 ARG 230 HA 0.01 0.35 0.84 -0.75 4.34 4.79 1aicA1 ARG 230 HB2 0.02 0.08 0.12 -0.04 1.90 2.09 1aicA1 ARG 230 HB3 0.05 0.05 -0.14 -0.04 1.80 1.71 1aicA1 ARG 230 HG2 0.05 -0.15 -0.09 -0.04 1.67 1.44 1aicA1 ARG 230 HG3 0.03 -0.01 -0.14 -0.04 1.67 1.51 1aicA1 ARG 230 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 1aicA1 ARG 230 HD3 0.05 0.09 -0.03 -0.04 3.22 3.29 1aicA1 GLY 231 H 0.03 -0.12 0.09 -0.55 8.43 7.88 1aicA1 GLY 231 HA2 -0.05 0.22 0.34 -0.51 4.01 4.01 1aicA1 GLY 231 HA3 -0.02 0.06 0.25 -0.51 4.01 3.80 1aicA1 LEU 233 H -0.06 0.25 0.14 -0.55 8.37 8.16 1aicA1 LEU 233 HA 0.03 -0.02 -0.11 -0.75 4.35 3.49 1aicA1 LEU 233 HB2 -0.06 -0.01 0.21 -0.04 1.64 1.73 1aicA1 LEU 233 HB3 0.00 0.10 0.08 -0.04 1.64 1.78 1aicA1 LEU 233 HG 0.13 0.06 -0.02 -0.04 1.64 1.77 1aicA1 LEU 233 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.84 1aicA1 LEU 233 HD23 -0.12 0.01 0.03 -0.04 0.89 0.77 1aicA1 GLU 234 H -0.01 0.03 -0.02 -0.55 8.60 8.06 1aicA1 GLU 234 HA -0.01 0.23 0.27 -0.75 4.29 4.03 1aicA1 GLU 234 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 1aicA1 GLU 234 HB3 0.00 0.07 -0.05 -0.04 1.99 1.98 1aicA1 GLU 234 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.21 1aicA1 GLU 234 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1aicA1 GLU 235 H 0.02 0.04 -0.15 -0.55 8.60 7.96 1aicA1 GLU 235 HA 0.04 0.09 0.37 -0.75 4.29 4.04 1aicA1 GLU 235 HB2 0.03 -0.06 -0.14 -0.04 2.09 1.87 1aicA1 GLU 235 HB3 0.05 0.02 -0.04 -0.04 1.99 1.98 1aicA1 GLU 235 HG2 0.03 0.06 -0.01 -0.04 2.34 2.38 1aicA1 GLU 235 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 1aicA1 ASP 236 H 0.07 0.44 -0.29 -0.55 8.40 8.07 1aicA1 ASP 236 HA 0.14 0.01 0.21 -0.75 4.63 4.23 1aicA1 ASP 236 HB2 0.13 0.31 0.09 -0.04 2.71 3.21 1aicA1 ASP 236 HB3 0.24 -0.05 0.08 -0.04 2.70 2.93 1aicA1 ALA 237 H 0.05 0.59 -0.36 -0.55 8.40 8.13 1aicA1 ALA 237 HA 0.24 0.07 0.89 -0.75 4.34 4.79 1aicA1 ALA 237 HB3 -0.09 0.05 0.15 -0.04 1.41 1.48 1aicA1 GLU 238 H 0.03 0.57 -0.02 -0.55 8.60 8.63 1aicA1 GLU 238 HA -0.00 0.06 0.24 -0.75 4.29 3.84 1aicA1 GLU 238 HB2 0.07 -0.05 0.01 -0.04 2.09 2.08 1aicA1 GLU 238 HB3 0.06 -0.04 0.03 -0.04 1.99 2.00 1aicA1 GLU 238 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 1aicA1 GLU 238 HG3 0.06 0.31 0.25 -0.04 2.34 2.92 1aicA1 GLY 239 H -0.30 0.20 -0.24 -0.55 8.43 7.54 1aicA1 GLY 239 HA2 -0.53 0.02 0.46 -0.51 4.01 3.45 1aicA1 GLY 239 HA3 -1.90 0.11 0.30 -0.51 4.01 2.02 1aicA1 LEU 240 H -0.51 0.16 -0.08 -0.55 8.37 7.40 1aicA1 LEU 240 HA -1.29 0.03 0.34 -0.75 4.35 2.68 1aicA1 LEU 240 HB2 -0.57 -0.07 0.09 -0.04 1.64 1.06 1aicA1 LEU 240 HB3 -0.18 0.15 0.16 -0.04 1.64 1.73 1aicA1 LEU 240 HG -0.10 -0.01 -0.41 -0.04 1.64 1.08 1aicA1 LEU 240 HD13 -0.51 -0.01 -0.07 -0.04 0.93 0.30 1aicA1 LEU 240 HD23 -0.26 0.04 -0.11 -0.04 0.89 0.52 1aicA1 ARG 241 H -0.11 0.70 -0.09 -0.55 8.46 8.40 1aicA1 ARG 241 HA 0.05 0.01 0.36 -0.75 4.34 4.00 1aicA1 ARG 241 HB2 -0.01 0.10 0.06 -0.04 1.90 2.00 1aicA1 ARG 241 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.66 1aicA1 ARG 241 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1aicA1 ARG 241 HG3 0.12 -0.05 0.03 -0.04 1.67 1.74 1aicA1 ARG 241 HD2 -0.01 0.48 0.15 -0.04 3.22 3.79 1aicA1 ARG 241 HD3 -0.02 0.08 -0.21 -0.04 3.22 3.03 1aicA1 ALA 242 H 0.01 0.46 -0.41 -0.55 8.40 7.91 1aicA1 ALA 242 HA 0.08 0.02 0.53 -0.75 4.34 4.21 1aicA1 ALA 242 HB3 0.17 0.02 0.09 -0.04 1.41 1.65 1aicA1 PHE 243 H 0.37 0.45 -0.03 -0.55 8.34 8.57 1aicA1 PHE 243 HA 0.15 0.04 0.53 -0.75 4.62 4.59 1aicA1 PHE 243 HB2 0.03 0.08 0.16 -0.04 3.15 3.38 1aicA1 PHE 243 HB3 -0.06 0.01 -0.03 -0.04 3.06 2.94 1aicA1 PHE 243 HD2 0.01 0.10 -0.01 -0.04 7.28 7.34 1aicA1 PHE 243 HE2 0.38 0.00 -0.07 -0.04 7.38 7.65 1aicA1 PHE 243 HZ -0.33 -0.04 -0.17 -0.04 7.32 6.73 1aicA1 ALA 244 H 0.10 0.58 -0.08 -0.55 8.40 8.46 1aicA1 ALA 244 HA 0.08 0.05 0.18 -0.75 4.34 3.90 1aicA1 ALA 244 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 1aicA1 ALA 245 H 0.07 0.26 -0.64 -0.55 8.40 7.55 1aicA1 ALA 245 HA -0.00 -0.00 0.54 -0.75 4.34 4.12 1aicA1 ALA 245 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1aicA1 MET 246 H 0.12 0.28 -0.19 -0.55 8.47 8.14 1aicA1 MET 246 HA 0.01 0.13 0.70 -0.75 4.52 4.61 1aicA1 MET 246 HB2 0.14 0.07 0.03 -0.04 2.15 2.34 1aicA1 MET 246 HB3 -0.05 -0.05 0.04 -0.04 2.03 1.92 1aicA1 MET 246 HG2 0.01 -0.03 -0.18 -0.04 2.63 2.39 1aicA1 MET 246 HG3 0.03 0.17 0.04 -0.04 2.56 2.76 1aicA1 MET 246 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.02 1aicA1 HIS 247 H 0.29 0.39 -0.00 -0.55 8.41 8.54 1aicA1 HIS 247 HA 0.05 0.12 1.00 -0.75 4.63 5.04 1aicA1 HIS 247 HB2 0.15 -0.01 -0.06 -0.04 3.26 3.30 1aicA1 HIS 247 HB3 0.13 0.01 0.03 -0.04 3.20 3.33 1aicA1 HIS 247 HD2 0.19 0.10 0.12 -0.04 6.97 7.34 1aicA1 HIS 247 HE1 -0.11 0.05 0.09 -0.04 7.75 7.73 1aicA1 LYS 248 H 0.07 0.12 0.16 -0.55 8.42 8.22 1aicA1 LYS 248 HA 0.04 0.16 0.62 -0.75 4.32 4.38 1aicA1 LYS 248 HB2 0.06 -0.01 0.15 -0.04 1.87 2.03 1aicA1 LYS 248 HB3 0.04 -0.11 0.04 -0.04 1.79 1.72 1aicA1 LYS 248 HG2 -0.01 0.07 0.04 -0.04 1.46 1.52 1aicA1 LYS 248 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1aicA1 LYS 248 HD2 0.01 -0.09 0.06 -0.04 1.69 1.64 1aicA1 LYS 248 HD3 0.01 0.08 0.08 -0.04 1.68 1.82 1aicA1 LYS 248 HE2 -0.01 0.08 -0.06 -0.04 2.99 2.96 1aicA1 LYS 248 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1aicA1 GLU 249 H 0.19 0.10 0.09 -0.55 8.60 8.43 1aicA1 GLU 249 HA 0.12 0.35 0.68 -0.75 4.29 4.69 1aicA1 GLU 249 HB2 0.17 -0.00 0.06 -0.04 2.09 2.27 1aicA1 GLU 249 HB3 0.16 0.04 -0.01 -0.04 1.99 2.14 1aicA1 GLU 249 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 1aicA1 GLU 249 HG3 0.09 -0.16 -0.43 -0.04 2.34 1.80 1aicA1 LEU 250 H 0.15 0.53 0.30 -0.55 8.37 8.79 1aicA1 LEU 250 HA 0.20 0.19 0.72 -0.75 4.35 4.71 1aicA1 LEU 250 HB2 0.17 0.14 -0.77 -0.04 1.64 1.14 1aicA1 LEU 250 HB3 0.14 -0.05 -0.19 -0.04 1.64 1.50 1aicA1 LEU 250 HG 0.25 0.03 -0.08 -0.04 1.64 1.80 1aicA1 LEU 250 HD13 0.12 0.01 -0.24 -0.04 0.93 0.78 1aicA1 LEU 250 HD23 0.20 -0.03 -0.28 -0.04 0.89 0.74 1aicA1 ILE 251 H 0.20 0.59 0.37 -0.55 8.25 8.87 1aicA1 ILE 251 HA 0.13 0.33 0.95 -0.75 4.18 4.83 1aicA1 ILE 251 HB 0.17 -0.02 0.14 -0.04 1.89 2.14 1aicA1 ILE 251 HG12 0.11 0.02 0.08 -0.04 1.49 1.65 1aicA1 ILE 251 HG13 0.17 -0.03 -0.37 -0.04 1.21 0.94 1aicA1 ILE 251 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.96 1aicA1 ILE 251 HD13 0.24 -0.00 -0.08 -0.04 0.88 1.00 1aicA1 VAL 252 H 0.10 0.65 0.33 -0.55 8.24 8.77 1aicA1 VAL 252 HA 0.21 0.16 0.99 -0.75 4.13 4.74 1aicA1 VAL 252 HB -0.02 -0.09 0.00 -0.04 2.12 1.97 1aicA1 VAL 252 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1aicA1 VAL 252 HG23 0.06 0.02 -0.25 -0.04 0.95 0.74 1aicA1 ALA 253 H 0.15 0.68 0.28 -0.55 8.40 8.97 1aicA1 ALA 253 HA 0.06 0.31 1.05 -0.75 4.34 5.00 1aicA1 ALA 253 HB3 0.11 -0.00 0.04 -0.04 1.41 1.52 1aicA1 SER 254 H -0.03 0.48 0.24 -0.55 8.46 8.61 1aicA1 SER 254 HA -0.03 0.18 1.03 -0.75 4.49 4.91 1aicA1 SER 254 HB2 -0.31 0.04 0.10 -0.04 3.95 3.74 1aicA1 SER 254 HB3 -0.17 0.01 -0.01 -0.04 3.93 3.71 1aicA1 SER 255 H -0.20 0.53 0.37 -0.55 8.46 8.62 1aicA1 SER 255 HA -0.09 0.15 1.00 -0.75 4.49 4.79 1aicA1 SER 255 HB2 -0.13 -0.03 -0.01 -0.04 3.95 3.74 1aicA1 SER 255 HB3 -0.20 0.09 0.25 -0.04 3.93 4.03 1aicA1 TYR 256 H 0.06 0.73 0.31 -0.55 8.29 8.84 1aicA1 TYR 256 HA 0.08 0.19 0.80 -0.75 4.56 4.87 1aicA1 TYR 256 HB2 -0.10 0.07 -0.04 -0.04 3.06 2.94 1aicA1 TYR 256 HB3 -0.15 -0.02 0.08 -0.04 2.98 2.85 1aicA1 TYR 256 HD2 0.17 -0.02 -0.23 -0.04 7.15 7.03 1aicA1 TYR 256 HE2 -0.11 0.04 -0.20 -0.04 6.85 6.54 1aicA1 SER 257 H -0.02 0.08 -0.03 -0.55 8.46 7.94 1aicA1 SER 257 HA -0.17 0.04 0.29 -0.75 4.49 3.89 1aicA1 SER 257 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1aicA1 SER 257 HB3 -0.10 0.06 0.03 -0.04 3.93 3.88 1aicA1 HIS 258 H 0.03 0.16 -0.14 -0.55 8.41 7.93 1aicA1 HIS 258 HA -0.16 0.17 0.73 -0.75 4.63 4.62 1aicA1 HIS 258 HB2 -0.23 0.10 0.20 -0.04 3.26 3.29 1aicA1 HIS 258 HB3 -0.36 0.06 0.01 -0.04 3.20 2.87 1aicA1 HIS 258 HD2 -0.25 -0.07 0.04 -0.04 6.97 6.65 1aicA1 HIS 258 HE1 0.22 0.42 0.14 -0.04 7.75 8.49 1aicA1 ASN 259 H 0.25 0.13 -0.04 -0.55 8.53 8.31 1aicA1 ASN 259 HA 0.48 0.16 0.16 -0.75 4.76 4.81 1aicA1 ASN 259 HB2 0.43 0.01 0.11 -0.04 2.88 3.39 1aicA1 ASN 259 HB3 0.43 0.12 0.02 -0.04 2.79 3.32 1aicA1 ASN 259 HD21 0.20 -0.02 -0.01 -0.04 7.03 7.17 1aicA1 ASN 259 HD22 0.30 0.32 0.03 -0.04 7.74 8.35 1aicA1 PHE 260 H 0.22 -0.03 -0.75 -0.55 8.34 7.23 1aicA1 PHE 260 HA 0.20 0.14 0.66 -0.75 4.62 4.87 1aicA1 PHE 260 HB2 -0.00 0.22 0.00 -0.04 3.15 3.34 1aicA1 PHE 260 HB3 -0.12 -0.06 0.03 -0.04 3.06 2.87 1aicA1 PHE 260 HD2 -0.11 -0.08 -0.13 -0.04 7.28 6.92 1aicA1 PHE 260 HE2 -0.66 -0.01 -0.07 -0.04 7.38 6.60 1aicA1 PHE 260 HZ -1.41 0.03 -0.04 -0.04 7.32 5.86 1aicA1 GLY 261 H -0.06 0.17 -0.22 -0.55 8.43 7.77 1aicA1 GLY 261 HA2 -0.47 0.09 0.44 -0.51 4.01 3.55 1aicA1 GLY 261 HA3 0.00 0.06 0.46 -0.51 4.01 4.02 1aicA1 LEU 262 H -0.27 0.23 -0.07 -0.55 8.37 7.71 1aicA1 LEU 262 HA -0.02 0.14 0.47 -0.75 4.35 4.20 1aicA1 LEU 262 HB2 -0.02 0.04 -0.20 -0.04 1.64 1.43 1aicA1 LEU 262 HB3 -0.07 -0.10 -0.00 -0.04 1.64 1.43 1aicA1 LEU 262 HG -0.11 -0.08 -0.01 -0.04 1.64 1.40 1aicA1 LEU 262 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.82 1aicA1 LEU 262 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.64 1aicA1 TYR 263 H -0.29 0.31 -0.23 -0.55 8.29 7.52 1aicA1 TYR 263 HA -0.05 -0.10 0.33 -0.75 4.56 3.99 1aicA1 TYR 263 HB2 -0.02 0.01 0.14 -0.04 3.06 3.16 1aicA1 TYR 263 HB3 -0.04 0.02 0.06 -0.04 2.98 2.98 1aicA1 TYR 263 HD2 -0.12 0.00 0.00 -0.04 7.15 6.99 1aicA1 TYR 263 HE2 -0.60 0.05 0.04 -0.04 6.85 6.30 1aicA1 ASN 264 H 0.14 0.16 -0.14 -0.55 8.53 8.14 1aicA1 ASN 264 HA 0.06 0.16 0.43 -0.75 4.76 4.64 1aicA1 ASN 264 HB2 0.04 0.06 0.16 -0.04 2.88 3.10 1aicA1 ASN 264 HB3 0.07 -0.01 0.06 -0.04 2.79 2.86 1aicA1 ASN 264 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1aicA1 ASN 264 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1aicA1 GLU 265 H 0.02 0.49 -0.30 -0.55 8.60 8.27 1aicA1 GLU 265 HA 0.02 0.26 0.87 -0.75 4.29 4.69 1aicA1 GLU 265 HB2 -0.02 0.04 0.00 -0.04 2.09 2.07 1aicA1 GLU 265 HB3 0.02 -0.18 0.13 -0.04 1.99 1.93 1aicA1 GLU 265 HG2 0.06 -0.05 -0.14 -0.04 2.34 2.17 1aicA1 GLU 265 HG3 0.09 -0.00 -0.05 -0.04 2.34 2.34 1aicA1 ARG 266 H -0.00 0.22 -0.15 -0.55 8.46 7.98 1aicA1 ARG 266 HA -0.02 -0.06 0.29 -0.75 4.34 3.79 1aicA1 ARG 266 HB2 -0.06 0.17 -0.10 -0.04 1.90 1.86 1aicA1 ARG 266 HB3 -0.07 -0.08 -0.05 -0.04 1.80 1.56 1aicA1 ARG 266 HG2 -0.01 -0.03 -0.29 -0.04 1.67 1.30 1aicA1 ARG 266 HG3 -0.03 0.09 -0.15 -0.04 1.67 1.54 1aicA1 ARG 266 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.18 1aicA1 ARG 266 HD3 -0.03 0.05 -0.08 -0.04 3.22 3.12 1aicA1 VAL 267 H -0.02 0.10 0.07 -0.55 8.24 7.84 1aicA1 VAL 267 HA -0.10 0.37 0.98 -0.75 4.13 4.62 1aicA1 VAL 267 HB 0.03 -0.17 -0.02 -0.04 2.12 1.92 1aicA1 VAL 267 HG13 -0.11 0.03 -0.22 -0.04 0.97 0.63 1aicA1 VAL 267 HG23 -0.13 0.03 -0.34 -0.04 0.95 0.46 1aicA1 GLY 268 H 0.05 0.60 0.33 -0.55 8.43 8.86 1aicA1 GLY 268 HA2 0.09 -0.03 0.59 -0.51 4.01 4.14 1aicA1 GLY 268 HA3 0.03 -0.00 0.05 -0.51 4.01 3.58 1aicA1 ALA 269 H 0.03 0.47 0.32 -0.55 8.40 8.67 1aicA1 ALA 269 HA 0.18 0.26 0.99 -0.75 4.34 5.02 1aicA1 ALA 269 HB3 0.11 -0.02 -0.14 -0.04 1.41 1.32 1aicA1 CYS 270 H 0.10 0.68 0.26 -0.55 8.50 9.00 1aicA1 CYS 270 HA 0.06 0.23 1.02 -0.75 4.58 5.13 1aicA1 CYS 270 HB2 0.09 -0.09 -0.05 -0.04 2.97 2.87 1aicA1 CYS 270 HB3 0.11 -0.01 0.16 -0.04 2.97 3.18 1aicA1 THR 271 H 0.02 0.67 0.32 -0.55 8.28 8.75 1aicA1 THR 271 HA -0.05 0.32 1.05 -0.75 4.39 4.96 1aicA1 THR 271 HB -0.01 -0.07 0.04 -0.04 4.32 4.25 1aicA1 THR 271 HG23 0.04 0.02 -0.25 -0.04 1.22 0.99 1aicA1 LEU 272 H -0.10 0.62 0.32 -0.55 8.37 8.66 1aicA1 LEU 272 HA 0.02 0.18 0.86 -0.75 4.35 4.66 1aicA1 LEU 272 HB2 -0.12 0.03 0.11 -0.04 1.64 1.62 1aicA1 LEU 272 HB3 -0.09 -0.07 0.09 -0.04 1.64 1.53 1aicA1 LEU 272 HG -0.21 -0.00 -0.09 -0.04 1.64 1.30 1aicA1 LEU 272 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.77 1aicA1 LEU 272 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1aicA1 VAL 273 H 0.09 0.72 0.32 -0.55 8.24 8.82 1aicA1 VAL 273 HA 0.01 0.28 0.94 -0.75 4.13 4.60 1aicA1 VAL 273 HB -0.05 -0.02 0.00 -0.04 2.12 2.02 1aicA1 VAL 273 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 1aicA1 VAL 273 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1aicA1 ALA 274 H 0.02 0.50 0.23 -0.55 8.40 8.60 1aicA1 ALA 274 HA 0.08 0.13 0.77 -0.75 4.34 4.56 1aicA1 ALA 274 HB3 0.06 -0.03 -0.02 -0.04 1.41 1.38 1aicA1 ALA 275 H 0.05 0.04 0.12 -0.55 8.40 8.06 1aicA1 ALA 275 HA 0.02 0.30 0.16 -0.75 4.34 4.07 1aicA1 ALA 275 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 1aicA1 ASP 276 H 0.02 0.09 -0.15 -0.55 8.40 7.82 1aicA1 ASP 276 HA 0.00 0.25 0.58 -0.75 4.63 4.71 1aicA1 ASP 276 HB2 0.01 -0.07 0.12 -0.04 2.71 2.74 1aicA1 ASP 276 HB3 0.01 0.22 -0.11 -0.04 2.70 2.77 1aicA1 SER 277 H 0.00 0.27 0.13 -0.55 8.46 8.32 1aicA1 SER 277 HA 0.01 0.27 0.46 -0.75 4.49 4.47 1aicA1 SER 277 HB2 0.00 0.25 0.19 -0.04 3.95 4.35 1aicA1 SER 277 HB3 0.01 -0.13 0.19 -0.04 3.93 3.96 1aicA1 GLU 278 H 0.02 0.12 -0.07 -0.55 8.60 8.12 1aicA1 GLU 278 HA 0.03 0.09 0.26 -0.75 4.29 3.92 1aicA1 GLU 278 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1aicA1 GLU 278 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1aicA1 GLU 278 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1aicA1 GLU 278 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1aicA1 THR 279 H 0.03 0.10 -0.23 -0.55 8.28 7.63 1aicA1 THR 279 HA 0.06 0.07 0.48 -0.75 4.39 4.24 1aicA1 THR 279 HB 0.05 0.02 0.06 -0.04 4.32 4.41 1aicA1 THR 279 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 1aicA1 VAL 280 H 0.04 0.52 -0.10 -0.55 8.24 8.14 1aicA1 VAL 280 HA 0.07 0.03 0.37 -0.75 4.13 3.85 1aicA1 VAL 280 HB -0.02 -0.04 -0.32 -0.04 2.12 1.69 1aicA1 VAL 280 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1aicA1 VAL 280 HG23 -0.00 0.09 -0.13 -0.04 0.95 0.86 1aicA1 ASP 281 H 0.06 0.53 -0.16 -0.55 8.40 8.28 1aicA1 ASP 281 HA 0.15 0.03 0.59 -0.75 4.63 4.64 1aicA1 ASP 281 HB2 0.05 0.11 0.16 -0.04 2.71 3.00 1aicA1 ASP 281 HB3 0.07 -0.05 0.05 -0.04 2.70 2.74 1aicA1 ARG 282 H 0.08 0.35 -0.21 -0.55 8.46 8.13 1aicA1 ARG 282 HA 0.07 0.04 0.46 -0.75 4.34 4.16 1aicA1 ARG 282 HB2 0.06 0.09 0.14 -0.04 1.90 2.15 1aicA1 ARG 282 HB3 0.08 0.06 0.16 -0.04 1.80 2.06 1aicA1 ARG 282 HG2 0.06 0.02 -0.03 -0.04 1.67 1.68 1aicA1 ARG 282 HG3 0.05 -0.02 0.05 -0.04 1.67 1.70 1aicA1 ARG 282 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.20 1aicA1 ARG 282 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1aicA1 ALA 283 H 0.13 0.67 0.07 -0.55 8.40 8.72 1aicA1 ALA 283 HA 0.26 0.08 0.55 -0.75 4.34 4.47 1aicA1 ALA 283 HB3 0.25 0.00 0.09 -0.04 1.41 1.71 1aicA1 PHE 284 H 0.23 0.61 -0.28 -0.55 8.34 8.35 1aicA1 PHE 284 HA -0.08 0.02 0.43 -0.75 4.62 4.23 1aicA1 PHE 284 HB2 -0.01 0.18 0.13 -0.04 3.15 3.41 1aicA1 PHE 284 HB3 0.01 0.04 0.07 -0.04 3.06 3.13 1aicA1 PHE 284 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 1aicA1 PHE 284 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.20 1aicA1 PHE 284 HZ 0.01 0.06 -0.34 -0.04 7.32 7.02 1aicA1 SER 285 H 0.10 0.44 -0.29 -0.55 8.46 8.17 1aicA1 SER 285 HA -0.12 -0.02 0.44 -0.75 4.49 4.04 1aicA1 SER 285 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.90 1aicA1 SER 285 HB3 0.03 0.11 0.16 -0.04 3.93 4.19 1aicA1 GLN 286 H 0.12 0.37 -0.19 -0.55 8.47 8.22 1aicA1 GLN 286 HA 0.05 0.05 0.61 -0.75 4.36 4.32 1aicA1 GLN 286 HB2 0.29 0.12 0.11 -0.04 2.15 2.64 1aicA1 GLN 286 HB3 0.14 0.03 0.01 -0.04 2.02 2.17 1aicA1 GLN 286 HG2 0.08 0.01 0.06 -0.04 2.40 2.51 1aicA1 GLN 286 HG3 0.07 0.04 0.05 -0.04 2.39 2.51 1aicA1 GLN 286 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1aicA1 GLN 286 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1aicA1 MET 287 H 0.09 0.36 -0.25 -0.55 8.47 8.13 1aicA1 MET 287 HA 0.14 0.05 0.45 -0.75 4.52 4.40 1aicA1 MET 287 HB2 -0.26 0.04 0.10 -0.04 2.15 1.99 1aicA1 MET 287 HB3 -0.23 0.18 0.14 -0.04 2.03 2.08 1aicA1 MET 287 HG2 -0.05 -0.06 -0.18 -0.04 2.63 2.31 1aicA1 MET 287 HG3 -0.06 0.03 0.02 -0.04 2.56 2.51 1aicA1 MET 287 HE3 -0.41 0.01 -0.12 -0.04 2.10 1.54 1aicA1 LYS 288 H -0.25 0.49 -0.20 -0.55 8.42 7.90 1aicA1 LYS 288 HA -0.23 -0.00 0.37 -0.75 4.32 3.70 1aicA1 LYS 288 HB2 -0.22 0.16 0.20 -0.04 1.87 1.98 1aicA1 LYS 288 HB3 -0.20 -0.08 0.03 -0.04 1.79 1.51 1aicA1 LYS 288 HG2 -0.58 -0.05 -0.08 -0.04 1.46 0.71 1aicA1 LYS 288 HG3 -0.91 0.28 0.00 -0.04 1.46 0.79 1aicA1 LYS 288 HD2 -0.21 -0.07 0.01 -0.04 1.69 1.37 1aicA1 LYS 288 HD3 -0.36 -0.07 -0.05 -0.04 1.68 1.15 1aicA1 LYS 288 HE2 -0.21 0.03 -0.09 -0.04 2.99 2.68 1aicA1 LYS 288 HE3 -0.14 0.05 0.01 -0.04 2.99 2.86 1aicA1 ALA 289 H -0.07 0.57 -0.15 -0.55 8.40 8.21 1aicA1 ALA 289 HA -0.06 -0.03 0.44 -0.75 4.34 3.93 1aicA1 ALA 289 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 1aicA1 ALA 290 H -0.00 0.34 -0.53 -0.55 8.40 7.66 1aicA1 ALA 290 HA -0.00 0.07 0.28 -0.75 4.34 3.93 1aicA1 ALA 290 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 1aicA1 ILE 291 H -0.09 0.46 -0.07 -0.55 8.25 8.00 1aicA1 ILE 291 HA -0.28 -0.03 0.45 -0.75 4.18 3.56 1aicA1 ILE 291 HB -0.17 0.10 0.18 -0.04 1.89 1.96 1aicA1 ILE 291 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.36 1aicA1 ILE 291 HG13 -0.03 0.05 0.01 -0.04 1.21 1.19 1aicA1 ILE 291 HG23 -0.44 0.04 -0.25 -0.04 0.93 0.23 1aicA1 ILE 291 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 1aicA1 ARG 292 H -0.16 0.72 -0.03 -0.55 8.46 8.44 1aicA1 ARG 292 HA -0.18 -0.04 0.50 -0.75 4.34 3.86 1aicA1 ARG 292 HB2 -0.13 0.00 0.16 -0.04 1.90 1.89 1aicA1 ARG 292 HB3 -0.10 0.15 0.15 -0.04 1.80 1.96 1aicA1 ARG 292 HG2 -0.08 -0.05 0.01 -0.04 1.67 1.51 1aicA1 ARG 292 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.46 1aicA1 ARG 292 HD2 -0.12 -0.03 0.14 -0.04 3.22 3.17 1aicA1 ARG 292 HD3 -0.12 0.02 0.09 -0.04 3.22 3.17 1aicA1 ALA 293 H -0.10 0.38 -0.43 -0.55 8.40 7.70 1aicA1 ALA 293 HA -0.06 0.11 0.71 -0.75 4.34 4.35 1aicA1 ALA 293 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1aicA1 ASN 294 H -0.19 0.35 -0.52 -0.55 8.53 7.63 1aicA1 ASN 294 HA -0.01 0.17 0.92 -0.75 4.76 5.09 1aicA1 ASN 294 HB2 -0.04 0.16 0.05 -0.04 2.88 3.01 1aicA1 ASN 294 HB3 -0.24 -0.10 0.28 -0.04 2.79 2.70 1aicA1 ASN 294 HD21 0.15 -0.09 -0.04 -0.04 7.03 7.01 1aicA1 ASN 294 HD22 0.15 0.00 -0.06 -0.04 7.74 7.80 1aicA1 TYR 295 H -0.67 0.29 0.22 -0.55 8.29 7.58 1aicA1 TYR 295 HA -0.00 0.22 0.83 -0.75 4.56 4.86 1aicA1 TYR 295 HB2 0.00 -0.00 0.14 -0.04 3.06 3.15 1aicA1 TYR 295 HB3 0.00 -0.02 -0.08 -0.04 2.98 2.84 1aicA1 TYR 295 HD2 -0.00 0.12 -0.12 -0.04 7.15 7.11 1aicA1 TYR 295 HE2 0.00 -0.00 -0.20 -0.04 6.85 6.61 1aicA1 SER 296 H -0.34 0.25 0.02 -0.55 8.46 7.84 1aicA1 SER 296 HA -0.19 -0.01 0.41 -0.75 4.49 3.94 1aicA1 SER 296 HB2 -0.07 0.02 -0.25 -0.04 3.95 3.61 1aicA1 SER 296 HB3 -0.04 0.08 0.23 -0.04 3.93 4.16 1aicA1 ASN 297 H 0.11 0.59 0.07 -0.55 8.53 8.75 1aicA1 ASN 297 HA 0.04 0.13 0.21 -0.75 4.76 4.38 1aicA1 ASN 297 HB2 0.06 0.03 0.03 -0.04 2.88 2.95 1aicA1 ASN 297 HB3 -0.04 0.04 0.00 -0.04 2.79 2.75 1aicA1 ASN 297 HD21 -0.54 -0.06 -0.07 -0.04 7.03 6.31 1aicA1 ASN 297 HD22 -0.25 0.06 -0.17 -0.04 7.74 7.34 1aicA1 PRO 298 HA 0.06 0.16 0.45 -0.51 4.44 4.59 1aicA1 PRO 298 HB2 -0.05 -0.05 -0.24 -0.04 2.28 1.89 1aicA1 PRO 298 HB3 0.02 0.05 -0.20 -0.04 2.02 1.85 1aicA1 PRO 298 HG2 0.03 -0.15 -0.18 -0.04 2.03 1.70 1aicA1 PRO 298 HG3 0.15 0.28 -0.08 -0.04 2.03 2.33 1aicA1 PRO 298 HD2 0.04 -0.06 0.09 -0.04 3.68 3.71 1aicA1 PRO 298 HD3 0.07 0.30 0.10 -0.04 3.65 4.07 1aicA1 PRO 299 HA -0.02 0.02 0.55 -0.51 4.44 4.48 1aicA1 PRO 299 HB2 -0.08 0.06 0.20 -0.04 2.28 2.42 1aicA1 PRO 299 HB3 -0.04 -0.00 0.15 -0.04 2.02 2.09 1aicA1 PRO 299 HG2 -0.12 0.06 0.15 -0.04 2.03 2.08 1aicA1 PRO 299 HG3 -0.08 0.07 0.12 -0.04 2.03 2.09 1aicA1 PRO 299 HD2 -0.15 0.07 0.04 -0.04 3.68 3.60 1aicA1 PRO 299 HD3 -0.16 0.21 0.19 -0.04 3.65 3.85 1aicA1 ALA 300 H -0.01 0.19 0.21 -0.55 8.40 8.24 1aicA1 ALA 300 HA -0.09 0.09 0.51 -0.75 4.34 4.10 1aicA1 ALA 300 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1aicA1 HIS 301 H 0.06 0.14 -0.06 -0.55 8.41 8.01 1aicA1 HIS 301 HA -0.06 0.07 0.12 -0.75 4.63 4.00 1aicA1 HIS 301 HB2 -0.04 0.06 0.10 -0.04 3.26 3.33 1aicA1 HIS 301 HB3 -0.05 -0.01 0.12 -0.04 3.20 3.22 1aicA1 HIS 301 HD2 -0.04 -0.02 -0.11 -0.04 6.97 6.77 1aicA1 HIS 301 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 1aicA1 GLY 302 H -0.03 0.27 -0.05 -0.55 8.43 8.07 1aicA1 GLY 302 HA2 -0.24 0.02 0.37 -0.51 4.01 3.65 1aicA1 GLY 302 HA3 -0.14 0.09 0.22 -0.51 4.01 3.67 1aicA1 ALA 303 H -0.26 0.34 -0.31 -0.55 8.40 7.62 1aicA1 ALA 303 HA -0.47 -0.02 0.31 -0.75 4.34 3.41 1aicA1 ALA 303 HB3 -0.78 0.04 0.05 -0.04 1.41 0.68 1aicA1 SER 304 H -0.19 0.68 -0.09 -0.55 8.46 8.31 1aicA1 SER 304 HA -0.11 -0.02 0.52 -0.75 4.49 4.12 1aicA1 SER 304 HB2 -0.13 0.11 0.07 -0.04 3.95 3.97 1aicA1 SER 304 HB3 -0.06 -0.05 -0.04 -0.04 3.93 3.73 1aicA1 VAL 305 H -0.28 0.54 -0.21 -0.55 8.24 7.74 1aicA1 VAL 305 HA -0.17 -0.01 0.40 -0.75 4.13 3.60 1aicA1 VAL 305 HB -0.30 0.19 0.22 -0.04 2.12 2.18 1aicA1 VAL 305 HG13 -0.15 -0.02 -0.04 -0.04 0.97 0.71 1aicA1 VAL 305 HG23 -0.31 -0.01 -0.06 -0.04 0.95 0.53 1aicA1 VAL 306 H -0.38 0.47 -0.06 -0.55 8.24 7.72 1aicA1 VAL 306 HA -0.76 -0.04 0.24 -0.75 4.13 2.82 1aicA1 VAL 306 HB -0.41 0.09 0.09 -0.04 2.12 1.85 1aicA1 VAL 306 HG13 -1.33 -0.01 -0.14 -0.04 0.97 -0.56 1aicA1 VAL 306 HG23 -1.22 0.01 -0.02 -0.04 0.95 -0.33 1aicA1 ALA 307 H -0.15 0.48 -0.29 -0.55 8.40 7.89 1aicA1 ALA 307 HA -0.13 0.02 0.26 -0.75 4.34 3.72 1aicA1 ALA 307 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 1aicA1 THR 308 H -0.13 0.60 -0.08 -0.55 8.28 8.12 1aicA1 THR 308 HA -0.15 0.01 0.47 -0.75 4.39 3.97 1aicA1 THR 308 HB -0.13 0.07 0.22 -0.04 4.32 4.45 1aicA1 THR 308 HG23 -0.33 -0.01 0.01 -0.04 1.22 0.84 1aicA1 ILE 309 H -0.14 0.52 -0.04 -0.55 8.25 8.03 1aicA1 ILE 309 HA -0.05 -0.08 0.24 -0.75 4.18 3.53 1aicA1 ILE 309 HB -0.12 0.11 0.09 -0.04 1.89 1.93 1aicA1 ILE 309 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 1aicA1 ILE 309 HG13 -0.08 0.08 0.03 -0.04 1.21 1.21 1aicA1 ILE 309 HG23 -0.06 -0.01 -0.26 -0.04 0.93 0.55 1aicA1 ILE 309 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.60 1aicA1 LEU 310 H -0.16 0.59 -0.08 -0.55 8.37 8.17 1aicA1 LEU 310 HA 0.00 -0.03 0.30 -0.75 4.35 3.87 1aicA1 LEU 310 HB2 -0.16 0.11 0.03 -0.04 1.64 1.58 1aicA1 LEU 310 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 1aicA1 LEU 310 HG -0.22 -0.01 0.03 -0.04 1.64 1.40 1aicA1 LEU 310 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 1aicA1 LEU 310 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 1aicA1 SER 311 H -0.08 0.47 -0.47 -0.55 8.46 7.82 1aicA1 SER 311 HA -0.03 0.12 0.91 -0.75 4.49 4.73 1aicA1 SER 311 HB2 -0.04 -0.11 0.13 -0.04 3.95 3.89 1aicA1 SER 311 HB3 -0.06 -0.06 0.01 -0.04 3.93 3.79 1aicA1 ASN 312 H -0.05 0.52 -0.12 -0.55 8.53 8.34 1aicA1 ASN 312 HA -0.05 0.13 0.91 -0.75 4.76 5.00 1aicA1 ASN 312 HB2 -0.09 -0.06 0.18 -0.04 2.88 2.88 1aicA1 ASN 312 HB3 -0.08 -0.11 0.09 -0.04 2.79 2.65 1aicA1 ASN 312 HD21 -0.39 0.02 -0.02 -0.04 7.03 6.61 1aicA1 ASN 312 HD22 -0.23 -0.06 -0.00 -0.04 7.74 7.40 1aicA1 ASP 313 H -0.01 0.25 0.08 -0.55 8.40 8.17 1aicA1 ASP 313 HA 0.02 0.09 0.27 -0.75 4.63 4.25 1aicA1 ASP 313 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 1aicA1 ASP 313 HB3 0.00 0.02 -0.01 -0.04 2.70 2.68 1aicA1 ALA 314 H -0.01 0.11 -0.13 -0.55 8.40 7.83 1aicA1 ALA 314 HA 0.00 0.11 0.57 -0.75 4.34 4.27 1aicA1 ALA 314 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1aicA1 LEU 315 H -0.01 0.21 -0.09 -0.55 8.37 7.93 1aicA1 LEU 315 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 1aicA1 LEU 315 HB2 -0.03 0.22 0.20 -0.04 1.64 1.99 1aicA1 LEU 315 HB3 0.01 -0.05 0.01 -0.04 1.64 1.56 1aicA1 LEU 315 HG -0.04 -0.04 -0.00 -0.04 1.64 1.52 1aicA1 LEU 315 HD13 -0.11 0.03 -0.12 -0.04 0.93 0.69 1aicA1 LEU 315 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1aicA1 ARG 316 H 0.05 0.69 -0.02 -0.55 8.46 8.64 1aicA1 ARG 316 HA 0.31 -0.05 0.40 -0.75 4.34 4.25 1aicA1 ARG 316 HB2 0.08 0.29 0.00 -0.04 1.90 2.23 1aicA1 ARG 316 HB3 0.08 0.03 -0.00 -0.04 1.80 1.86 1aicA1 ARG 316 HG2 0.24 -0.09 -0.09 -0.04 1.67 1.69 1aicA1 ARG 316 HG3 0.33 -0.06 -0.02 -0.04 1.67 1.88 1aicA1 ARG 316 HD2 0.09 0.17 0.01 -0.04 3.22 3.45 1aicA1 ARG 316 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.19 1aicA1 ALA 317 H 0.05 0.36 -0.43 -0.55 8.40 7.84 1aicA1 ALA 317 HA -0.01 0.00 0.38 -0.75 4.34 3.96 1aicA1 ALA 317 HB3 0.00 0.08 0.15 -0.04 1.41 1.60 1aicA1 ILE 318 H 0.03 0.45 -0.03 -0.55 8.25 8.15 1aicA1 ILE 318 HA -0.02 0.04 0.46 -0.75 4.18 3.92 1aicA1 ILE 318 HB 0.05 0.06 0.19 -0.04 1.89 2.14 1aicA1 ILE 318 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1aicA1 ILE 318 HG13 0.01 0.14 0.12 -0.04 1.21 1.44 1aicA1 ILE 318 HG23 0.01 -0.03 0.00 -0.04 0.93 0.88 1aicA1 ILE 318 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1aicA1 TRP 319 H 0.20 0.68 -0.14 -0.55 7.97 8.15 1aicA1 TRP 319 HA -0.12 -0.13 0.27 -0.75 4.62 3.88 1aicA1 TRP 319 HB2 -0.10 -0.08 0.08 -0.04 3.23 3.09 1aicA1 TRP 319 HB3 -0.11 0.15 0.18 -0.04 3.23 3.41 1aicA1 TRP 319 HD1 -0.32 -0.13 0.04 -0.04 7.22 6.78 1aicA1 TRP 319 HE1 -0.78 0.57 0.21 -0.04 10.20 10.16 1aicA1 TRP 319 HE3 -0.09 0.07 0.02 -0.04 7.59 7.54 1aicA1 TRP 319 HZ2 -0.41 0.02 -0.04 -0.04 7.44 6.97 1aicA1 TRP 319 HZ3 -0.03 0.01 -0.03 -0.04 7.13 7.04 1aicA1 TRP 319 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.07 1aicA1 GLU 320 H -0.20 0.76 0.02 -0.55 8.60 8.63 1aicA1 GLU 320 HA -1.07 -0.05 0.45 -0.75 4.29 2.87 1aicA1 GLU 320 HB2 -0.21 0.21 0.23 -0.04 2.09 2.28 1aicA1 GLU 320 HB3 -0.28 -0.04 0.07 -0.04 1.99 1.69 1aicA1 GLU 320 HG2 -0.47 -0.10 0.10 -0.04 2.34 1.82 1aicA1 GLU 320 HG3 -0.63 -0.01 0.08 -0.04 2.34 1.75 1aicA1 GLN 321 H -0.20 0.51 -0.25 -0.55 8.47 7.99 1aicA1 GLN 321 HA -0.19 0.00 0.39 -0.75 4.36 3.81 1aicA1 GLN 321 HB2 -0.10 0.19 0.24 -0.04 2.15 2.45 1aicA1 GLN 321 HB3 -0.10 -0.06 -0.07 -0.04 2.02 1.75 1aicA1 GLN 321 HG2 -0.09 0.04 0.06 -0.04 2.40 2.37 1aicA1 GLN 321 HG3 -0.07 -0.02 0.04 -0.04 2.39 2.31 1aicA1 GLN 321 HE21 -0.09 -0.01 0.03 -0.04 6.97 6.86 1aicA1 GLN 321 HE22 -0.08 -0.01 0.02 -0.04 7.69 7.58 1aicA1 GLU 322 H -0.20 0.48 0.04 -0.55 8.60 8.37 1aicA1 GLU 322 HA -0.12 0.00 0.45 -0.75 4.29 3.86 1aicA1 GLU 322 HB2 -0.13 0.13 0.16 -0.04 2.09 2.21 1aicA1 GLU 322 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 1aicA1 GLU 322 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 1aicA1 GLU 322 HG3 -0.04 0.27 -0.02 -0.04 2.34 2.51 1aicA1 LEU 323 H -0.55 0.66 -0.11 -0.55 8.37 7.82 1aicA1 LEU 323 HA -0.38 -0.00 0.43 -0.75 4.35 3.65 1aicA1 LEU 323 HB2 -0.84 0.06 0.12 -0.04 1.64 0.93 1aicA1 LEU 323 HB3 -0.73 0.10 0.21 -0.04 1.64 1.17 1aicA1 LEU 323 HG -0.40 0.02 -0.17 -0.04 1.64 1.05 1aicA1 LEU 323 HD13 -0.26 -0.01 0.01 -0.04 0.93 0.62 1aicA1 LEU 323 HD23 -0.36 -0.02 0.04 -0.04 0.89 0.51 1aicA1 THR 324 H -0.36 0.66 0.03 -0.55 8.28 8.06 1aicA1 THR 324 HA -0.25 -0.01 0.51 -0.75 4.39 3.89 1aicA1 THR 324 HB -0.18 0.16 0.22 -0.04 4.32 4.47 1aicA1 THR 324 HG23 -0.12 -0.02 -0.05 -0.04 1.22 0.99 1aicA1 ASP 325 H -0.19 0.56 -0.12 -0.55 8.40 8.11 1aicA1 ASP 325 HA -0.09 0.01 0.46 -0.75 4.63 4.25 1aicA1 ASP 325 HB2 -0.10 0.12 0.16 -0.04 2.71 2.85 1aicA1 ASP 325 HB3 -0.05 -0.06 0.02 -0.04 2.70 2.57 1aicA1 MET 326 H -0.27 0.44 -0.16 -0.55 8.47 7.93 1aicA1 MET 326 HA -0.14 0.01 0.51 -0.75 4.52 4.14 1aicA1 MET 326 HB2 -0.68 0.11 0.13 -0.04 2.15 1.67 1aicA1 MET 326 HB3 -1.00 -0.07 0.04 -0.04 2.03 0.96 1aicA1 MET 326 HG2 -0.51 -0.08 0.02 -0.04 2.63 2.03 1aicA1 MET 326 HG3 -0.33 0.38 0.14 -0.04 2.56 2.71 1aicA1 MET 326 HE3 -0.14 -0.01 -0.15 -0.04 2.10 1.77 1aicA1 ARG 327 H -0.43 0.59 0.03 -0.55 8.46 8.11 1aicA1 ARG 327 HA -0.24 -0.00 0.48 -0.75 4.34 3.82 1aicA1 ARG 327 HB2 -0.34 0.06 0.14 -0.04 1.90 1.73 1aicA1 ARG 327 HB3 -0.20 0.07 0.18 -0.04 1.80 1.81 1aicA1 ARG 327 HG2 -0.08 -0.02 -0.24 -0.04 1.67 1.30 1aicA1 ARG 327 HG3 -0.09 -0.01 -0.17 -0.04 1.67 1.36 1aicA1 ARG 327 HD2 -0.09 -0.00 -0.10 -0.04 3.22 2.99 1aicA1 ARG 327 HD3 -0.05 0.04 -0.27 -0.04 3.22 2.91 1aicA1 GLN 328 H -0.12 0.65 -0.04 -0.55 8.47 8.41 1aicA1 GLN 328 HA -0.04 -0.00 0.54 -0.75 4.36 4.10 1aicA1 GLN 328 HB2 -0.07 0.11 0.20 -0.04 2.15 2.35 1aicA1 GLN 328 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.92 1aicA1 GLN 328 HG2 -0.04 -0.03 0.09 -0.04 2.40 2.37 1aicA1 GLN 328 HG3 -0.07 -0.03 0.07 -0.04 2.39 2.32 1aicA1 GLN 328 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.82 1aicA1 GLN 328 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 1aicA1 ARG 329 H -0.01 0.57 -0.09 -0.55 8.46 8.38 1aicA1 ARG 329 HA 0.02 -0.04 0.44 -0.75 4.34 4.01 1aicA1 ARG 329 HB2 0.08 0.04 0.21 -0.04 1.90 2.18 1aicA1 ARG 329 HB3 0.19 0.11 0.22 -0.04 1.80 2.28 1aicA1 ARG 329 HG2 0.05 0.03 -0.06 -0.04 1.67 1.65 1aicA1 ARG 329 HG3 0.04 -0.08 0.10 -0.04 1.67 1.70 1aicA1 ARG 329 HD2 0.12 -0.17 0.11 -0.04 3.22 3.24 1aicA1 ARG 329 HD3 0.04 0.12 0.08 -0.04 3.22 3.43 1aicA1 ILE 330 H 0.05 0.47 -0.20 -0.55 8.25 8.02 1aicA1 ILE 330 HA 0.03 0.00 0.29 -0.75 4.18 3.75 1aicA1 ILE 330 HB 0.05 0.14 0.18 -0.04 1.89 2.22 1aicA1 ILE 330 HG12 0.14 -0.10 -0.06 -0.04 1.49 1.43 1aicA1 ILE 330 HG13 0.25 0.04 0.04 -0.04 1.21 1.50 1aicA1 ILE 330 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1aicA1 ILE 330 HD13 0.34 -0.04 -0.12 -0.04 0.88 1.02 1aicA1 GLN 331 H -0.00 0.61 0.06 -0.55 8.47 8.59 1aicA1 GLN 331 HA 0.01 0.06 0.54 -0.75 4.36 4.21 1aicA1 GLN 331 HB2 -0.01 0.06 0.25 -0.04 2.15 2.41 1aicA1 GLN 331 HB3 -0.00 -0.07 0.12 -0.04 2.02 2.03 1aicA1 GLN 331 HG2 0.01 0.02 0.12 -0.04 2.40 2.51 1aicA1 GLN 331 HG3 -0.01 0.08 0.11 -0.04 2.39 2.53 1aicA1 GLN 331 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.81 1aicA1 GLN 331 HE22 -0.03 0.00 -0.08 -0.04 7.69 7.54 1aicA1 ARG 332 H 0.00 0.64 -0.10 -0.55 8.46 8.45 1aicA1 ARG 332 HA 0.00 -0.05 0.27 -0.75 4.34 3.81 1aicA1 ARG 332 HB2 0.01 0.19 0.19 -0.04 1.90 2.24 1aicA1 ARG 332 HB3 0.01 -0.07 -0.12 -0.04 1.80 1.57 1aicA1 ARG 332 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1aicA1 ARG 332 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 1aicA1 ARG 332 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.13 1aicA1 ARG 332 HD3 -0.00 0.49 0.05 -0.04 3.22 3.71 1aicA1 MET 333 H 0.00 0.64 -0.04 -0.55 8.47 8.52 1aicA1 MET 333 HA 0.01 -0.07 0.44 -0.75 4.52 4.15 1aicA1 MET 333 HB2 -0.02 0.10 0.09 -0.04 2.15 2.27 1aicA1 MET 333 HB3 -0.04 -0.04 0.02 -0.04 2.03 1.92 1aicA1 MET 333 HG2 -0.00 0.19 0.05 -0.04 2.63 2.83 1aicA1 MET 333 HG3 -0.03 0.15 -0.04 -0.04 2.56 2.59 1aicA1 MET 333 HE3 0.00 -0.03 -0.08 -0.04 2.10 1.95 1aicA1 ARG 334 H 0.00 0.58 -0.21 -0.55 8.46 8.29 1aicA1 ARG 334 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 1aicA1 ARG 334 HB2 0.01 0.11 0.22 -0.04 1.90 2.20 1aicA1 ARG 334 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.71 1aicA1 ARG 334 HG2 -0.02 -0.13 -0.02 -0.04 1.67 1.45 1aicA1 ARG 334 HG3 -0.01 0.35 0.07 -0.04 1.67 2.05 1aicA1 ARG 334 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 1aicA1 ARG 334 HD3 0.02 0.03 0.09 -0.04 3.22 3.32 1aicA1 GLN 335 H 0.02 0.47 0.01 -0.55 8.47 8.43 1aicA1 GLN 335 HA 0.02 -0.02 0.35 -0.75 4.36 3.95 1aicA1 GLN 335 HB2 0.01 0.09 0.20 -0.04 2.15 2.41 1aicA1 GLN 335 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 1aicA1 GLN 335 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 1aicA1 GLN 335 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 1aicA1 GLN 335 HE21 0.00 -0.08 -0.31 -0.04 6.97 6.54 1aicA1 GLN 335 HE22 0.00 -0.07 -0.03 -0.04 7.69 7.55 1aicA1 LEU 336 H 0.02 0.78 -0.00 -0.55 8.37 8.62 1aicA1 LEU 336 HA 0.01 -0.07 0.23 -0.75 4.35 3.76 1aicA1 LEU 336 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 1aicA1 LEU 336 HB3 0.03 0.08 0.09 -0.04 1.64 1.80 1aicA1 LEU 336 HG 0.02 -0.01 -0.06 -0.04 1.64 1.55 1aicA1 LEU 336 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1aicA1 LEU 336 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1aicA1 PHE 337 H 0.14 0.58 -0.46 -0.55 8.34 8.04 1aicA1 PHE 337 HA -0.08 -0.03 0.48 -0.75 4.62 4.23 1aicA1 PHE 337 HB2 -0.07 0.09 0.13 -0.04 3.15 3.25 1aicA1 PHE 337 HB3 -0.09 0.14 0.21 -0.04 3.06 3.29 1aicA1 PHE 337 HD2 -0.13 0.01 -0.02 -0.04 7.28 7.10 1aicA1 PHE 337 HE2 -0.17 -0.01 -0.08 -0.04 7.38 7.08 1aicA1 PHE 337 HZ -0.20 -0.01 -0.09 -0.04 7.32 6.97 1aicA1 VAL 338 H 0.03 0.50 0.09 -0.55 8.24 8.31 1aicA1 VAL 338 HA -0.30 0.02 0.14 -0.75 4.13 3.23 1aicA1 VAL 338 HB -0.03 -0.15 -0.03 -0.04 2.12 1.87 1aicA1 VAL 338 HG13 -0.02 0.06 0.05 -0.04 0.97 1.03 1aicA1 VAL 338 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 1aicA1 ASN 339 H -0.04 0.57 -0.30 -0.55 8.53 8.21 1aicA1 ASN 339 HA -0.04 -0.00 0.27 -0.75 4.76 4.24 1aicA1 ASN 339 HB2 -0.02 0.09 0.08 -0.04 2.88 3.00 1aicA1 ASN 339 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1aicA1 ASN 339 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 1aicA1 ASN 339 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.70 1aicA1 THR 340 H -0.06 0.59 0.04 -0.55 8.28 8.30 1aicA1 THR 340 HA -0.05 -0.04 0.32 -0.75 4.39 3.87 1aicA1 THR 340 HB -0.08 0.11 0.12 -0.04 4.32 4.44 1aicA1 THR 340 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.01 1aicA1 LEU 341 H -0.24 0.46 -0.47 -0.55 8.37 7.57 1aicA1 LEU 341 HA -0.23 -0.02 0.42 -0.75 4.35 3.76 1aicA1 LEU 341 HB2 -0.59 0.27 0.13 -0.04 1.64 1.42 1aicA1 LEU 341 HB3 -0.28 0.03 0.10 -0.04 1.64 1.45 1aicA1 LEU 341 HG -0.57 -0.03 -0.00 -0.04 1.64 0.99 1aicA1 LEU 341 HD13 -0.41 -0.03 0.02 -0.04 0.93 0.48 1aicA1 LEU 341 HD23 -1.65 -0.01 -0.06 -0.04 0.89 -0.87 1aicA1 GLN 342 H -0.09 0.58 0.05 -0.55 8.47 8.47 1aicA1 GLN 342 HA -0.01 0.08 0.36 -0.75 4.36 4.03 1aicA1 GLN 342 HB2 -0.03 0.13 0.28 -0.04 2.15 2.49 1aicA1 GLN 342 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 1aicA1 GLN 342 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.34 1aicA1 GLN 342 HG3 0.01 -0.04 0.05 -0.04 2.39 2.38 1aicA1 GLN 342 HE21 0.24 0.09 0.09 -0.04 6.97 7.35 1aicA1 GLN 342 HE22 0.06 0.22 0.00 -0.04 7.69 7.94 1aicA1 GLU 343 H -0.04 0.50 -0.04 -0.55 8.60 8.47 1aicA1 GLU 343 HA -0.02 -0.01 0.27 -0.75 4.29 3.78 1aicA1 GLU 343 HB2 -0.03 0.08 0.12 -0.04 2.09 2.21 1aicA1 GLU 343 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.89 1aicA1 GLU 343 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1aicA1 GLU 343 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 1aicA1 LYS 344 H -0.06 0.67 -0.03 -0.55 8.42 8.44 1aicA1 LYS 344 HA -0.03 0.00 0.18 -0.75 4.32 3.73 1aicA1 LYS 344 HB2 -0.07 0.01 0.03 -0.04 1.87 1.80 1aicA1 LYS 344 HB3 -0.04 -0.05 0.13 -0.04 1.79 1.79 1aicA1 LYS 344 HG2 -0.07 0.36 0.08 -0.04 1.46 1.80 1aicA1 LYS 344 HG3 -0.05 -0.09 -0.06 -0.04 1.46 1.22 1aicA1 LYS 344 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 1aicA1 LYS 344 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1aicA1 LYS 344 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1aicA1 LYS 344 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1aicA1 GLY 345 H -0.02 0.40 -0.70 -0.55 8.43 7.56 1aicA1 GLY 345 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.75 1aicA1 GLY 345 HA3 -0.01 0.12 0.85 -0.51 4.01 4.47 1aicA1 ALA 346 H -0.03 0.51 0.02 -0.55 8.40 8.35 1aicA1 ALA 346 HA 0.04 -0.08 0.24 -0.75 4.34 3.79 1aicA1 ALA 346 HB3 0.07 -0.04 -0.01 -0.04 1.41 1.39 1aicA1 ASN 347 H 0.05 0.25 0.33 -0.55 8.53 8.61 1aicA1 ASN 347 HA 0.03 0.04 0.48 -0.75 4.76 4.56 1aicA1 ASN 347 HB2 0.03 0.12 0.20 -0.04 2.88 3.19 1aicA1 ASN 347 HB3 0.06 -0.05 0.13 -0.04 2.79 2.88 1aicA1 ASN 347 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.95 1aicA1 ASN 347 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.63 1aicA1 ARG 348 H 0.12 0.18 -0.50 -0.55 8.46 7.71 1aicA1 ARG 348 HA -0.04 0.08 0.84 -0.75 4.34 4.47 1aicA1 ARG 348 HB2 -0.04 -0.06 -0.25 -0.04 1.90 1.52 1aicA1 ARG 348 HB3 -0.39 0.02 -0.13 -0.04 1.80 1.26 1aicA1 ARG 348 HG2 -0.23 0.09 0.00 -0.04 1.67 1.49 1aicA1 ARG 348 HG3 -0.08 -0.01 0.07 -0.04 1.67 1.61 1aicA1 ARG 348 HD2 -0.04 -0.05 -0.07 -0.04 3.22 3.02 1aicA1 ARG 348 HD3 -0.18 0.07 -0.03 -0.04 3.22 3.04 1aicA1 ASP 349 H -0.06 0.14 0.14 -0.55 8.40 8.07 1aicA1 ASP 349 HA 0.03 0.11 0.68 -0.75 4.63 4.69 1aicA1 ASP 349 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 1aicA1 ASP 349 HB3 0.02 0.04 0.23 -0.04 2.70 2.95 1aicA1 PHE 350 H 0.19 0.26 0.20 -0.55 8.34 8.44 1aicA1 PHE 350 HA -0.05 0.26 0.86 -0.75 4.62 4.92 1aicA1 PHE 350 HB2 -0.18 0.04 0.12 -0.04 3.15 3.09 1aicA1 PHE 350 HB3 -0.28 -0.05 0.20 -0.04 3.06 2.89 1aicA1 PHE 350 HD2 -0.06 0.06 -0.00 -0.04 7.28 7.24 1aicA1 PHE 350 HE2 0.05 0.10 -0.04 -0.04 7.38 7.45 1aicA1 PHE 350 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.20 1aicA1 SER 351 H 0.07 0.12 -0.10 -0.55 8.46 8.01 1aicA1 SER 351 HA -0.01 0.09 0.32 -0.75 4.49 4.13 1aicA1 SER 351 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 1aicA1 SER 351 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 1aicA1 PHE 352 H 0.21 0.13 -0.36 -0.55 8.34 7.78 1aicA1 PHE 352 HA 0.08 0.03 0.41 -0.75 4.62 4.39 1aicA1 PHE 352 HB2 0.14 0.10 0.13 -0.04 3.15 3.47 1aicA1 PHE 352 HB3 0.13 0.03 0.10 -0.04 3.06 3.27 1aicA1 PHE 352 HD2 0.05 -0.04 -0.17 -0.04 7.28 7.09 1aicA1 PHE 352 HE2 -0.13 0.13 0.02 -0.04 7.38 7.36 1aicA1 PHE 352 HZ 0.00 0.12 -0.11 -0.04 7.32 7.29 1aicA1 ILE 353 H -0.62 0.47 -0.38 -0.55 8.25 7.18 1aicA1 ILE 353 HA -0.09 0.04 0.31 -0.75 4.18 3.68 1aicA1 ILE 353 HB -0.11 0.08 0.11 -0.04 1.89 1.92 1aicA1 ILE 353 HG12 -0.99 -0.04 0.05 -0.04 1.49 0.47 1aicA1 ILE 353 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1aicA1 ILE 353 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1aicA1 ILE 353 HD13 0.08 0.00 -0.06 -0.04 0.88 0.86 1aicA1 ILE 354 H -0.03 0.42 -0.30 -0.55 8.25 7.79 1aicA1 ILE 354 HA 0.02 0.11 0.54 -0.75 4.18 4.09 1aicA1 ILE 354 HB 0.02 0.11 0.07 -0.04 1.89 2.05 1aicA1 ILE 354 HG12 0.01 -0.01 -0.24 -0.04 1.49 1.21 1aicA1 ILE 354 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 1aicA1 ILE 354 HG23 0.02 -0.02 0.04 -0.04 0.93 0.93 1aicA1 ILE 354 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1aicA1 LYS 355 H 0.07 0.36 -0.23 -0.55 8.42 8.08 1aicA1 LYS 355 HA 0.06 0.03 0.61 -0.75 4.32 4.26 1aicA1 LYS 355 HB2 0.15 0.29 0.17 -0.04 1.87 2.44 1aicA1 LYS 355 HB3 0.09 -0.11 0.12 -0.04 1.79 1.85 1aicA1 LYS 355 HG2 0.07 -0.08 0.05 -0.04 1.46 1.46 1aicA1 LYS 355 HG3 0.09 -0.01 0.02 -0.04 1.46 1.52 1aicA1 LYS 355 HD2 0.11 -0.07 0.03 -0.04 1.69 1.72 1aicA1 LYS 355 HD3 0.21 -0.03 0.12 -0.04 1.68 1.94 1aicA1 LYS 355 HE2 0.11 -0.07 0.05 -0.04 2.99 3.03 1aicA1 LYS 355 HE3 0.09 -0.10 0.06 -0.04 2.99 3.00 1aicA1 GLN 356 H 0.09 0.21 -0.32 -0.55 8.47 7.90 1aicA1 GLN 356 HA 0.10 0.13 0.69 -0.75 4.36 4.52 1aicA1 GLN 356 HB2 0.11 0.09 0.06 -0.04 2.15 2.37 1aicA1 GLN 356 HB3 0.10 -0.01 0.07 -0.04 2.02 2.15 1aicA1 GLN 356 HG2 0.16 -0.11 -0.24 -0.04 2.40 2.17 1aicA1 GLN 356 HG3 0.19 -0.06 -0.16 -0.04 2.39 2.32 1aicA1 GLN 356 HE21 0.49 -0.08 -0.07 -0.04 6.97 7.26 1aicA1 GLN 356 HE22 0.35 0.08 -0.06 -0.04 7.69 8.01 1aicA1 ASN 357 H 0.07 0.36 0.42 -0.55 8.53 8.84 1aicA1 ASN 357 HA 0.04 0.34 0.90 -0.75 4.76 5.29 1aicA1 ASN 357 HB2 0.09 -0.22 0.09 -0.04 2.88 2.79 1aicA1 ASN 357 HB3 0.08 -0.11 0.04 -0.04 2.79 2.76 1aicA1 ASN 357 HD21 0.06 0.01 -0.14 -0.04 7.03 6.92 1aicA1 ASN 357 HD22 0.05 0.20 -0.19 -0.04 7.74 7.76 1aicA1 GLY 358 H 0.04 0.27 0.27 -0.55 8.43 8.46 1aicA1 GLY 358 HA2 0.08 0.14 0.35 -0.51 4.01 4.07 1aicA1 GLY 358 HA3 -0.11 -0.04 0.56 -0.51 4.01 3.90 1aicA1 MET 359 H -0.50 0.04 0.12 -0.55 8.47 7.58 1aicA1 MET 359 HA -0.21 0.23 0.56 -0.75 4.52 4.34 1aicA1 MET 359 HB2 -1.08 -0.01 0.00 -0.04 2.15 1.03 1aicA1 MET 359 HB3 -0.62 -0.06 0.03 -0.04 2.03 1.35 1aicA1 MET 359 HG2 0.02 0.04 -0.04 -0.04 2.63 2.60 1aicA1 MET 359 HG3 -0.10 -0.04 -0.07 -0.04 2.56 2.31 1aicA1 MET 359 HE3 -0.25 -0.01 -0.09 -0.04 2.10 1.70 1aicA1 PHE 360 H -0.29 0.09 -0.13 -0.55 8.34 7.46 1aicA1 PHE 360 HA -0.07 0.41 0.90 -0.75 4.62 5.10 1aicA1 PHE 360 HB2 -0.16 -0.05 -0.08 -0.04 3.15 2.82 1aicA1 PHE 360 HB3 -0.12 0.15 0.03 -0.04 3.06 3.08 1aicA1 PHE 360 HD2 -0.19 0.14 -0.11 -0.04 7.28 7.07 1aicA1 PHE 360 HE2 -0.15 0.10 -0.06 -0.04 7.38 7.22 1aicA1 PHE 360 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 1aicA1 SER 361 H 0.15 0.49 0.34 -0.55 8.46 8.89 1aicA1 SER 361 HA 0.06 0.09 0.05 -0.75 4.49 3.94 1aicA1 SER 361 HB2 0.06 -0.05 -0.15 -0.04 3.95 3.76 1aicA1 SER 361 HB3 0.19 0.06 -0.19 -0.04 3.93 3.95 1aicA1 PHE 362 H 0.19 0.19 0.10 -0.55 8.34 8.26 1aicA1 PHE 362 HA 0.07 0.14 0.65 -0.75 4.62 4.73 1aicA1 PHE 362 HB2 -0.01 -0.00 0.12 -0.04 3.15 3.21 1aicA1 PHE 362 HB3 0.09 -0.06 0.01 -0.04 3.06 3.06 1aicA1 PHE 362 HD2 -0.23 0.00 -0.16 -0.04 7.28 6.85 1aicA1 PHE 362 HE2 -0.06 -0.08 -0.09 -0.04 7.38 7.11 1aicA1 PHE 362 HZ -0.01 -0.05 -0.04 -0.04 7.32 7.17 1aicA1 SER 363 H 0.25 0.81 0.18 -0.55 8.46 9.15 1aicA1 SER 363 HA 0.38 0.09 0.48 -0.75 4.49 4.68 1aicA1 SER 363 HB2 0.26 0.00 -0.04 -0.04 3.95 4.13 1aicA1 SER 363 HB3 0.17 -0.00 0.02 -0.04 3.93 4.08 1aicA1 GLY 364 H 0.18 -0.01 -0.29 -0.55 8.43 7.76 1aicA1 GLY 364 HA2 0.11 -0.03 0.19 -0.51 4.01 3.76 1aicA1 GLY 364 HA3 0.11 0.13 0.36 -0.51 4.01 4.10 1aicA1 LEU 365 H 0.06 0.15 0.06 -0.55 8.37 8.09 1aicA1 LEU 365 HA 0.09 0.17 0.65 -0.75 4.35 4.51 1aicA1 LEU 365 HB2 0.12 -0.10 -0.21 -0.04 1.64 1.41 1aicA1 LEU 365 HB3 0.06 0.03 -0.23 -0.04 1.64 1.46 1aicA1 LEU 365 HG 0.08 -0.02 -0.15 -0.04 1.64 1.52 1aicA1 LEU 365 HD13 0.19 0.05 -0.23 -0.04 0.93 0.90 1aicA1 LEU 365 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.74 1aicA1 THR 366 H 0.04 0.15 0.13 -0.55 8.28 8.05 1aicA1 THR 366 HA -0.00 0.10 0.48 -0.75 4.39 4.22 1aicA1 THR 366 HB 0.03 0.09 0.20 -0.04 4.32 4.59 1aicA1 THR 366 HG23 0.02 -0.11 0.06 -0.04 1.22 1.15 1aicA1 LYS 367 H -0.01 0.19 0.18 -0.55 8.42 8.22 1aicA1 LYS 367 HA -0.01 0.25 0.47 -0.75 4.32 4.28 1aicA1 LYS 367 HB2 -0.01 0.06 0.18 -0.04 1.87 2.05 1aicA1 LYS 367 HB3 -0.00 -0.05 0.13 -0.04 1.79 1.83 1aicA1 LYS 367 HG2 -0.00 -0.01 0.09 -0.04 1.46 1.50 1aicA1 LYS 367 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1aicA1 LYS 367 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1aicA1 LYS 367 HD3 0.00 -0.01 -0.24 -0.04 1.68 1.39 1aicA1 LYS 367 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1aicA1 LYS 367 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1aicA1 GLU 368 H 0.01 0.06 -0.19 -0.55 8.60 7.93 1aicA1 GLU 368 HA 0.01 0.11 0.36 -0.75 4.29 4.01 1aicA1 GLU 368 HB2 0.01 -0.03 0.09 -0.04 2.09 2.13 1aicA1 GLU 368 HB3 0.02 0.10 0.03 -0.04 1.99 2.09 1aicA1 GLU 368 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1aicA1 GLU 368 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 1aicA1 GLN 369 H 0.02 -0.00 -0.17 -0.55 8.47 7.77 1aicA1 GLN 369 HA 0.05 0.11 0.44 -0.75 4.36 4.20 1aicA1 GLN 369 HB2 0.04 -0.05 0.10 -0.04 2.15 2.21 1aicA1 GLN 369 HB3 0.05 0.06 -0.02 -0.04 2.02 2.08 1aicA1 GLN 369 HG2 0.05 0.28 0.09 -0.04 2.40 2.77 1aicA1 GLN 369 HG3 0.04 -0.15 0.10 -0.04 2.39 2.33 1aicA1 GLN 369 HE21 0.06 -0.04 0.06 -0.04 6.97 7.01 1aicA1 GLN 369 HE22 0.05 0.37 0.19 -0.04 7.69 8.27 1aicA1 VAL 370 H 0.02 0.54 -0.29 -0.55 8.24 7.97 1aicA1 VAL 370 HA 0.02 0.01 0.30 -0.75 4.13 3.71 1aicA1 VAL 370 HB 0.01 0.15 0.12 -0.04 2.12 2.36 1aicA1 VAL 370 HG13 0.01 -0.04 -0.28 -0.04 0.97 0.61 1aicA1 VAL 370 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 1aicA1 LEU 371 H 0.01 0.42 -0.13 -0.55 8.37 8.12 1aicA1 LEU 371 HA -0.03 0.04 0.56 -0.75 4.35 4.18 1aicA1 LEU 371 HB2 0.01 0.11 0.08 -0.04 1.64 1.79 1aicA1 LEU 371 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 1aicA1 LEU 371 HG 0.00 0.08 0.04 -0.04 1.64 1.72 1aicA1 LEU 371 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1aicA1 LEU 371 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1aicA1 ARG 372 H 0.03 0.45 -0.14 -0.55 8.46 8.25 1aicA1 ARG 372 HA 0.04 -0.04 0.38 -0.75 4.34 3.97 1aicA1 ARG 372 HB2 0.07 0.01 0.24 -0.04 1.90 2.18 1aicA1 ARG 372 HB3 0.15 0.04 -0.06 -0.04 1.80 1.88 1aicA1 ARG 372 HG2 0.04 -0.06 0.03 -0.04 1.67 1.65 1aicA1 ARG 372 HG3 0.05 -0.03 0.01 -0.04 1.67 1.66 1aicA1 ARG 372 HD2 0.14 0.00 -0.04 -0.04 3.22 3.27 1aicA1 ARG 372 HD3 0.04 -0.04 0.00 -0.04 3.22 3.19 1aicA1 LEU 373 H 0.08 0.55 -0.06 -0.55 8.37 8.39 1aicA1 LEU 373 HA 0.30 -0.05 0.42 -0.75 4.35 4.27 1aicA1 LEU 373 HB2 0.03 0.12 0.07 -0.04 1.64 1.82 1aicA1 LEU 373 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 1aicA1 LEU 373 HG 0.04 0.10 -0.01 -0.04 1.64 1.73 1aicA1 LEU 373 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.72 1aicA1 LEU 373 HD23 -0.09 -0.01 -0.22 -0.04 0.89 0.53 1aicA1 ARG 374 H -0.05 0.35 -0.18 -0.55 8.46 8.03 1aicA1 ARG 374 HA -0.26 0.12 0.24 -0.75 4.34 3.68 1aicA1 ARG 374 HB2 -0.14 -0.05 0.16 -0.04 1.90 1.82 1aicA1 ARG 374 HB3 -0.38 -0.02 -0.13 -0.04 1.80 1.23 1aicA1 ARG 374 HG2 -0.57 -0.05 0.07 -0.04 1.67 1.07 1aicA1 ARG 374 HG3 -0.17 0.04 0.10 -0.04 1.67 1.60 1aicA1 ARG 374 HD2 -0.46 0.01 -0.07 -0.04 3.22 2.66 1aicA1 ARG 374 HD3 -0.11 -0.09 -0.01 -0.04 3.22 2.96 1aicA1 GLU 375 H -0.04 0.57 0.09 -0.55 8.60 8.68 1aicA1 GLU 375 HA -0.03 0.01 0.32 -0.75 4.29 3.85 1aicA1 GLU 375 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 1aicA1 GLU 375 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 1aicA1 GLU 375 HG2 -0.03 0.02 0.12 -0.04 2.34 2.41 1aicA1 GLU 375 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1aicA1 GLU 376 H -0.03 0.56 0.00 -0.55 8.60 8.58 1aicA1 GLU 376 HA -0.18 0.08 0.57 -0.75 4.29 4.01 1aicA1 GLU 376 HB2 -0.87 0.01 -0.18 -0.04 2.09 1.01 1aicA1 GLU 376 HB3 -0.47 -0.08 0.06 -0.04 1.99 1.46 1aicA1 GLU 376 HG2 -0.05 -0.03 0.12 -0.04 2.34 2.34 1aicA1 GLU 376 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1aicA1 PHE 377 H 0.07 0.34 -0.25 -0.55 8.34 7.95 1aicA1 PHE 377 HA 0.03 0.12 0.83 -0.75 4.62 4.84 1aicA1 PHE 377 HB2 0.02 0.20 0.23 -0.04 3.15 3.56 1aicA1 PHE 377 HB3 0.04 -0.23 0.24 -0.04 3.06 3.06 1aicA1 PHE 377 HD2 0.02 0.01 -0.07 -0.04 7.28 7.20 1aicA1 PHE 377 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.24 1aicA1 PHE 377 HZ 0.01 0.00 -0.05 -0.04 7.32 7.25 1aicA1 GLY 378 H 0.26 0.07 0.09 -0.55 8.43 8.31 1aicA1 GLY 378 HA2 0.24 0.39 1.09 -0.51 4.01 5.21 1aicA1 GLY 378 HA3 0.21 -0.11 0.32 -0.51 4.01 3.91 1aicA1 VAL 379 H 0.18 0.22 -0.14 -0.55 8.24 7.95 1aicA1 VAL 379 HA 0.20 0.13 0.61 -0.75 4.13 4.32 1aicA1 VAL 379 HB 0.05 -0.03 -0.02 -0.04 2.12 2.08 1aicA1 VAL 379 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 1aicA1 VAL 379 HG23 0.06 -0.00 0.00 -0.04 0.95 0.97 1aicA1 TYR 380 H 0.32 0.64 0.40 -0.55 8.29 9.11 1aicA1 TYR 380 HA 0.06 0.21 0.83 -0.75 4.56 4.91 1aicA1 TYR 380 HB2 -0.08 0.02 0.40 -0.04 3.06 3.36 1aicA1 TYR 380 HB3 -0.03 -0.12 -0.01 -0.04 2.98 2.78 1aicA1 TYR 380 HD2 0.16 0.12 -0.05 -0.04 7.15 7.34 1aicA1 TYR 380 HE2 0.16 0.01 -0.18 -0.04 6.85 6.80 1aicA1 ALA 381 H 0.01 0.33 0.11 -0.55 8.40 8.30 1aicA1 ALA 381 HA 0.06 0.08 0.53 -0.75 4.34 4.25 1aicA1 ALA 381 HB3 0.05 0.03 -0.15 -0.04 1.41 1.29 1aicA1 VAL 382 H 0.07 0.44 0.12 -0.55 8.24 8.31 1aicA1 VAL 382 HA 0.05 0.14 0.48 -0.75 4.13 4.05 1aicA1 VAL 382 HB 0.08 -0.05 0.14 -0.04 2.12 2.24 1aicA1 VAL 382 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.91 1aicA1 VAL 382 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1aicA1 ALA 383 H 0.03 0.18 0.14 -0.55 8.40 8.20 1aicA1 ALA 383 HA 0.01 0.16 0.01 -0.75 4.34 3.77 1aicA1 ALA 383 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1aicA1 SER 384 H 0.03 0.01 -0.41 -0.55 8.46 7.55 1aicA1 SER 384 HA -0.11 0.14 0.59 -0.75 4.49 4.36 1aicA1 SER 384 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 1aicA1 SER 384 HB3 0.04 0.02 0.07 -0.04 3.93 4.03 1aicA1 GLY 385 H 0.02 0.59 -0.32 -0.55 8.43 8.17 1aicA1 GLY 385 HA2 0.05 0.08 0.16 -0.51 4.01 3.78 1aicA1 GLY 385 HA3 -0.01 0.02 0.56 -0.51 4.01 4.08 1aicA1 ARG 386 H 0.20 -0.04 -0.25 -0.55 8.46 7.81 1aicA1 ARG 386 HA 0.38 0.31 0.69 -0.75 4.34 4.96 1aicA1 ARG 386 HB2 0.30 -0.07 0.02 -0.04 1.90 2.11 1aicA1 ARG 386 HB3 0.11 -0.13 0.08 -0.04 1.80 1.83 1aicA1 ARG 386 HG2 0.13 0.19 -0.17 -0.04 1.67 1.78 1aicA1 ARG 386 HG3 -0.05 0.17 0.02 -0.04 1.67 1.76 1aicA1 ARG 386 HD2 -0.77 -0.05 -0.05 -0.04 3.22 2.30 1aicA1 ARG 386 HD3 -0.26 -0.10 -0.05 -0.04 3.22 2.77 1aicA1 VAL 387 H 0.15 0.55 0.39 -0.55 8.24 8.78 1aicA1 VAL 387 HA 0.07 0.23 0.97 -0.75 4.13 4.65 1aicA1 VAL 387 HB -0.06 0.03 -0.01 -0.04 2.12 2.04 1aicA1 VAL 387 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 1aicA1 VAL 387 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.64 1aicA1 ASN 388 H 0.04 0.42 0.26 -0.55 8.53 8.70 1aicA1 ASN 388 HA -0.03 0.32 0.94 -0.75 4.76 5.23 1aicA1 ASN 388 HB2 0.24 0.13 0.03 -0.04 2.88 3.23 1aicA1 ASN 388 HB3 0.02 -0.05 0.19 -0.04 2.79 2.91 1aicA1 ASN 388 HD21 -0.03 0.07 -0.21 -0.04 7.03 6.81 1aicA1 ASN 388 HD22 0.09 0.27 -0.30 -0.04 7.74 7.76 1aicA1 VAL 389 H -0.15 0.73 0.16 -0.55 8.24 8.44 1aicA1 VAL 389 HA -0.19 0.03 0.42 -0.75 4.13 3.63 1aicA1 VAL 389 HB -0.12 0.12 0.05 -0.04 2.12 2.12 1aicA1 VAL 389 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.72 1aicA1 VAL 389 HG23 -0.17 0.01 -0.16 -0.04 0.95 0.59 1aicA1 ALA 390 H -0.12 0.11 -0.17 -0.55 8.40 7.67 1aicA1 ALA 390 HA -0.09 0.14 0.47 -0.75 4.34 4.11 1aicA1 ALA 390 HB3 -0.10 -0.03 0.14 -0.04 1.41 1.37 1aicA1 GLY 391 H -0.10 0.35 -0.51 -0.55 8.43 7.62 1aicA1 GLY 391 HA2 -0.10 0.08 0.51 -0.51 4.01 3.99 1aicA1 GLY 391 HA3 -0.08 0.01 0.26 -0.51 4.01 3.69 1aicA1 MET 392 H -0.09 0.33 -0.31 -0.55 8.47 7.85 1aicA1 MET 392 HA -0.04 0.02 0.48 -0.75 4.52 4.23 1aicA1 MET 392 HB2 -0.09 0.19 0.11 -0.04 2.15 2.32 1aicA1 MET 392 HB3 -0.04 -0.04 -0.01 -0.04 2.03 1.90 1aicA1 MET 392 HG2 -0.11 -0.02 -0.09 -0.04 2.63 2.37 1aicA1 MET 392 HG3 -0.16 -0.04 -0.07 -0.04 2.56 2.25 1aicA1 MET 392 HE3 -0.81 -0.01 -0.12 -0.04 2.10 1.12 1aicA1 THR 393 H -0.02 0.11 0.14 -0.55 8.28 7.97 1aicA1 THR 393 HA -0.02 0.23 0.53 -0.75 4.39 4.37 1aicA1 THR 393 HB -0.01 -0.03 0.21 -0.04 4.32 4.45 1aicA1 THR 393 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.04 1aicA1 PRO 394 HA 0.01 0.09 0.46 -0.51 4.44 4.48 1aicA1 PRO 394 HB2 0.00 0.06 0.07 -0.04 2.28 2.38 1aicA1 PRO 394 HB3 0.00 0.05 0.14 -0.04 2.02 2.16 1aicA1 PRO 394 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 1aicA1 PRO 394 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 1aicA1 PRO 394 HD2 -0.01 0.18 0.29 -0.04 3.68 4.10 1aicA1 PRO 394 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1aicA1 ASP 395 H 0.00 0.09 -0.30 -0.55 8.40 7.65 1aicA1 ASP 395 HA 0.01 0.10 0.38 -0.75 4.63 4.36 1aicA1 ASP 395 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 1aicA1 ASP 395 HB3 0.01 0.08 0.01 -0.04 2.70 2.75 1aicA1 ASN 396 H 0.01 0.07 -0.01 -0.55 8.53 8.04 1aicA1 ASN 396 HA 0.02 0.17 0.45 -0.75 4.76 4.64 1aicA1 ASN 396 HB2 0.03 0.00 0.13 -0.04 2.88 3.00 1aicA1 ASN 396 HB3 0.02 0.05 0.08 -0.04 2.79 2.91 1aicA1 ASN 396 HD21 -0.02 0.41 0.14 -0.04 7.03 7.53 1aicA1 ASN 396 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 1aicA1 MET 397 H 0.01 0.36 -0.57 -0.55 8.47 7.73 1aicA1 MET 397 HA 0.04 -0.02 0.22 -0.75 4.52 4.00 1aicA1 MET 397 HB2 0.02 0.11 0.05 -0.04 2.15 2.29 1aicA1 MET 397 HB3 0.02 0.05 0.12 -0.04 2.03 2.18 1aicA1 MET 397 HG2 0.03 0.03 -0.08 -0.04 2.63 2.58 1aicA1 MET 397 HG3 0.05 -0.05 -0.08 -0.04 2.56 2.44 1aicA1 MET 397 HE3 0.28 -0.01 0.04 -0.04 2.10 2.37 1aicA1 ALA 398 H 0.01 0.25 -0.11 -0.55 8.40 8.00 1aicA1 ALA 398 HA -0.01 0.02 0.33 -0.75 4.34 3.93 1aicA1 ALA 398 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1aicA1 PRO 399 HA 0.01 0.03 0.61 -0.51 4.44 4.58 1aicA1 PRO 399 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 1aicA1 PRO 399 HB3 0.04 -0.00 0.11 -0.04 2.02 2.13 1aicA1 PRO 399 HG2 0.03 0.14 0.11 -0.04 2.03 2.27 1aicA1 PRO 399 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1aicA1 PRO 399 HD2 0.01 0.07 0.03 -0.04 3.68 3.76 1aicA1 PRO 399 HD3 0.02 0.09 0.08 -0.04 3.65 3.79 1aicA1 LEU 400 H 0.02 0.56 -0.27 -0.55 8.37 8.13 1aicA1 LEU 400 HA 0.00 -0.01 0.50 -0.75 4.35 4.08 1aicA1 LEU 400 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 1aicA1 LEU 400 HB3 0.04 0.31 0.16 -0.04 1.64 2.10 1aicA1 LEU 400 HG 0.19 0.02 -0.08 -0.04 1.64 1.73 1aicA1 LEU 400 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.78 1aicA1 LEU 400 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1aicA1 CYS 401 H -0.00 0.65 0.13 -0.55 8.50 8.72 1aicA1 CYS 401 HA -0.11 -0.04 0.36 -0.75 4.58 4.03 1aicA1 CYS 401 HB2 -0.07 0.08 0.06 -0.04 2.97 3.00 1aicA1 CYS 401 HB3 -0.16 -0.02 -0.05 -0.04 2.97 2.70 1aicA1 GLU 402 H -0.06 0.51 -0.20 -0.55 8.60 8.30 1aicA1 GLU 402 HA -0.07 0.06 0.45 -0.75 4.29 3.97 1aicA1 GLU 402 HB2 -0.05 0.06 0.12 -0.04 2.09 2.17 1aicA1 GLU 402 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 1aicA1 GLU 402 HG2 -0.04 -0.06 0.09 -0.04 2.34 2.29 1aicA1 GLU 402 HG3 -0.02 0.08 0.02 -0.04 2.34 2.39 1aicA1 ALA 403 H -0.19 0.42 -0.26 -0.55 8.40 7.82 1aicA1 ALA 403 HA -1.02 0.04 0.33 -0.75 4.34 2.94 1aicA1 ALA 403 HB3 -0.53 0.02 0.14 -0.04 1.41 1.00 1aicA1 ILE 404 H -0.15 0.50 -0.01 -0.55 8.25 8.05 1aicA1 ILE 404 HA -0.09 0.01 0.27 -0.75 4.18 3.62 1aicA1 ILE 404 HB -0.00 -0.06 -0.01 -0.04 1.89 1.77 1aicA1 ILE 404 HG12 -0.22 0.05 -0.07 -0.04 1.49 1.21 1aicA1 ILE 404 HG13 -0.05 -0.03 -0.34 -0.04 1.21 0.74 1aicA1 ILE 404 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1aicA1 ILE 404 HD13 -0.21 -0.02 -0.10 -0.04 0.88 0.52 1aicA1 VAL 405 H -0.12 0.65 -0.24 -0.55 8.24 7.98 1aicA1 VAL 405 HA -0.02 -0.11 0.30 -0.75 4.13 3.54 1aicA1 VAL 405 HB -0.07 0.17 0.16 -0.04 2.12 2.33 1aicA1 VAL 405 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 1aicA1 VAL 405 HG23 -0.08 -0.02 -0.04 -0.04 0.95 0.77 1aicA1 ALA 407 H -0.13 0.47 -0.27 -0.55 8.40 7.93 1aicA1 ALA 407 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1aicA1 ALA 407 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 1aicA1 VAL 408 H -0.02 0.47 -0.42 -0.55 8.24 7.71 1aicA1 VAL 408 HA 0.06 0.23 1.09 -0.75 4.13 4.75 1aicA1 VAL 408 HB 0.06 -0.17 0.13 -0.04 2.12 2.10 1aicA1 VAL 408 HG13 0.10 0.02 -0.17 -0.04 0.97 0.89 1aicA1 VAL 408 HG23 0.02 0.01 -0.08 -0.04 0.95 0.85 1aicA1 LEU 409 H 0.03 0.33 -0.09 -0.55 8.37 8.09 1aicA1 LEU 409 HA 0.07 0.03 0.32 -0.75 4.35 4.01 1aicA1 LEU 409 HB2 0.05 0.14 0.11 -0.04 1.64 1.90 1aicA1 LEU 409 HB3 0.07 -0.06 0.04 -0.04 1.64 1.66 1aicA1 LEU 409 HG 0.07 0.27 -0.06 -0.04 1.64 1.89 1aicA1 LEU 409 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.02 1aicA1 LEU 409 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.95