============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 4 0.840 -5.450 50.059 52.839 -99.200 -91.000 PHE 25 1.000 -23.484 38.645 48.937 -99.200 -91.000 PHE 35 1.000 -12.880 31.013 40.809 -99.200 -91.000 TYR 37 0.840 -16.633 28.669 49.945 -99.200 -91.000 TYR 56 0.840 -3.831 41.965 52.410 -99.200 -91.000 HIS 67 0.900 -9.985 41.222 64.673 -99.200 -91.000 PHE 74 1.000 -13.218 39.108 53.988 -99.200 -91.000 TYR 87 0.840 -26.519 42.440 53.490 -99.200 -91.000 HIS 88 0.900 -30.493 35.239 52.954 -99.200 -91.000 TRP 92 1.040 -14.186 23.932 54.423 -99.200 -91.000 TRP6 92 1.020 -12.655 23.603 52.646 -99.200 -91.000 PHE 98 1.000 -11.713 35.788 58.008 -99.200 -91.000 TYR 100 0.840 -20.963 35.172 65.273 -99.200 -91.000 HIS 114 0.900 -33.887 37.914 57.506 -99.200 -91.000 PHE 134 1.000 -2.966 18.699 59.719 -99.200 -91.000 TYR 135 0.840 -2.157 24.105 57.121 -99.200 -91.000 HIS 137 0.900 -0.193 13.322 55.944 -99.200 -91.000 PHE 144 1.000 -3.473 22.265 50.993 -99.200 -91.000 TYR 161 0.840 -0.194 31.610 45.542 -99.200 -91.000 HIS 165 0.900 -4.554 33.689 52.266 -99.200 -91.000 PHE 166 1.000 -4.856 26.671 53.913 -99.200 -91.000 TYR 176 0.840 -13.809 37.248 67.035 -99.200 -91.000 HIS 182 0.900 -24.216 42.504 70.565 -99.200 -91.000 TRP 193 1.040 -20.919 19.960 64.068 -99.200 -91.000 TRP6 193 1.020 -19.471 21.737 64.369 -99.200 -91.000 HIS 211 0.900 -6.618 22.898 64.908 -99.200 -91.000 PHE 212 1.000 -11.349 23.277 63.078 -99.200 -91.000 PHE 220 1.000 -20.490 14.363 65.213 -99.200 -91.000 TRP 225 1.040 -20.669 27.307 65.332 -99.200 -91.000 TRP6 225 1.020 -20.096 29.321 64.219 -99.200 -91.000 PHE 234 1.000 -27.752 26.775 66.216 -99.200 -91.000 HIS 244 0.900 -11.437 21.778 57.705 -99.200 -91.000 PHE 245 1.000 -7.969 20.420 54.377 -99.200 -91.000 HIS 252 0.900 -17.411 12.447 51.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ilsA1 LEU 1845 HA 0.00 -0.11 0.20 -0.75 4.35 3.69 3ilsA1 LEU 1845 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 3ilsA1 LEU 1845 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 3ilsA1 LEU 1845 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 3ilsA1 LEU 1845 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3ilsA1 LEU 1845 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 3ilsA1 LYS 1846 H 0.01 0.03 0.06 -0.55 8.42 7.96 3ilsA1 LYS 1846 HA 0.01 0.11 0.42 -0.75 4.32 4.10 3ilsA1 LYS 1846 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 3ilsA1 LYS 1846 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 3ilsA1 LYS 1846 HG2 0.01 0.28 -0.13 -0.04 1.46 1.58 3ilsA1 LYS 1846 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.43 3ilsA1 LYS 1846 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 3ilsA1 LYS 1846 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 3ilsA1 LYS 1846 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.99 3ilsA1 LYS 1846 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3ilsA1 PRO 1847 HA 0.03 0.04 0.48 -0.51 4.44 4.48 3ilsA1 PRO 1847 HB2 -0.04 -0.05 0.06 -0.04 2.28 2.22 3ilsA1 PRO 1847 HB3 -0.03 -0.06 0.13 -0.04 2.02 2.02 3ilsA1 PRO 1847 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 3ilsA1 PRO 1847 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 3ilsA1 PRO 1847 HD2 -0.01 0.06 0.20 -0.04 3.68 3.88 3ilsA1 PRO 1847 HD3 -0.01 0.20 0.23 -0.04 3.65 4.04 3ilsA1 TYR 1848 H 0.12 0.12 0.21 -0.55 8.29 8.20 3ilsA1 TYR 1848 HA -0.02 0.24 0.94 -0.75 4.56 4.97 3ilsA1 TYR 1848 HB2 -0.01 0.10 -0.03 -0.04 3.06 3.08 3ilsA1 TYR 1848 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 3ilsA1 TYR 1848 HD2 0.01 0.00 -0.15 -0.04 7.15 6.98 3ilsA1 TYR 1848 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.71 3ilsA1 CYS 1849 H -1.02 0.37 0.11 -0.55 8.50 7.42 3ilsA1 CYS 1849 HA -0.21 0.00 0.50 -0.75 4.58 4.12 3ilsA1 CYS 1849 HB2 -0.19 -0.11 -0.37 -0.04 2.97 2.27 3ilsA1 CYS 1849 HB3 -0.28 0.14 -0.16 -0.04 2.97 2.63 3ilsA1 ARG 1850 H -0.12 0.05 0.07 -0.55 8.46 7.90 3ilsA1 ARG 1850 HA -0.16 0.06 0.43 -0.75 4.34 3.91 3ilsA1 ARG 1850 HB2 -0.41 -0.07 0.05 -0.04 1.90 1.43 3ilsA1 ARG 1850 HB3 -0.18 0.12 0.10 -0.04 1.80 1.80 3ilsA1 ARG 1850 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 3ilsA1 ARG 1850 HG3 -0.04 -0.09 0.06 -0.04 1.67 1.56 3ilsA1 ARG 1850 HD2 -0.92 0.01 -0.06 -0.04 3.22 2.21 3ilsA1 ARG 1850 HD3 -0.25 0.03 0.04 -0.04 3.22 3.00 3ilsA1 PRO 1851 HA -0.11 0.07 0.51 -0.51 4.44 4.40 3ilsA1 PRO 1851 HB2 -0.04 0.10 0.04 -0.04 2.28 2.34 3ilsA1 PRO 1851 HB3 -0.05 0.02 0.14 -0.04 2.02 2.09 3ilsA1 PRO 1851 HG2 -0.04 0.00 0.03 -0.04 2.03 1.98 3ilsA1 PRO 1851 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 3ilsA1 PRO 1851 HD2 -0.02 0.02 0.24 -0.04 3.68 3.87 3ilsA1 PRO 1851 HD3 -0.01 0.14 0.21 -0.04 3.65 3.94 3ilsA1 SER 1852 H -0.05 0.17 0.19 -0.55 8.46 8.23 3ilsA1 SER 1852 HA -0.03 0.15 0.93 -0.75 4.49 4.78 3ilsA1 SER 1852 HB2 0.08 0.04 0.02 -0.04 3.95 4.05 3ilsA1 SER 1852 HB3 0.12 0.08 0.11 -0.04 3.93 4.20 3ilsA1 THR 1853 H -0.00 0.18 0.24 -0.55 8.28 8.15 3ilsA1 THR 1853 HA -0.00 0.22 0.88 -0.75 4.39 4.74 3ilsA1 THR 1853 HB -0.01 0.03 0.11 -0.04 4.32 4.41 3ilsA1 THR 1853 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 3ilsA1 SER 1854 H 0.00 0.33 0.24 -0.55 8.46 8.48 3ilsA1 SER 1854 HA -0.03 0.15 0.85 -0.75 4.49 4.71 3ilsA1 SER 1854 HB2 0.05 0.03 -0.14 -0.04 3.95 3.85 3ilsA1 SER 1854 HB3 0.04 0.00 -0.31 -0.04 3.93 3.62 3ilsA1 VAL 1855 H -0.05 0.55 0.34 -0.55 8.24 8.53 3ilsA1 VAL 1855 HA 0.00 0.18 0.83 -0.75 4.13 4.38 3ilsA1 VAL 1855 HB 0.02 0.09 0.03 -0.04 2.12 2.22 3ilsA1 VAL 1855 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 3ilsA1 VAL 1855 HG23 -0.28 -0.01 -0.13 -0.04 0.95 0.48 3ilsA1 VAL 1856 H 0.01 0.18 0.16 -0.55 8.24 8.03 3ilsA1 VAL 1856 HA -0.03 0.12 0.86 -0.75 4.13 4.33 3ilsA1 VAL 1856 HB 0.01 -0.02 0.17 -0.04 2.12 2.23 3ilsA1 VAL 1856 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.77 3ilsA1 VAL 1856 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.88 3ilsA1 LEU 1857 H -0.02 0.58 0.40 -0.55 8.37 8.79 3ilsA1 LEU 1857 HA 0.09 0.09 0.67 -0.75 4.35 4.44 3ilsA1 LEU 1857 HB2 0.02 0.05 -0.02 -0.04 1.64 1.65 3ilsA1 LEU 1857 HB3 0.09 0.03 -0.03 -0.04 1.64 1.68 3ilsA1 LEU 1857 HG -0.01 -0.01 -0.10 -0.04 1.64 1.47 3ilsA1 LEU 1857 HD13 0.10 0.01 -0.21 -0.04 0.93 0.79 3ilsA1 LEU 1857 HD23 0.06 -0.02 -0.20 -0.04 0.89 0.69 3ilsA1 GLN 1858 H -0.02 0.32 0.20 -0.55 8.47 8.43 3ilsA1 GLN 1858 HA 0.00 0.08 0.40 -0.75 4.36 4.09 3ilsA1 GLN 1858 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 3ilsA1 GLN 1858 HB3 0.01 0.26 0.07 -0.04 2.02 2.32 3ilsA1 GLN 1858 HG2 -0.01 -0.02 -0.21 -0.04 2.40 2.13 3ilsA1 GLN 1858 HG3 -0.03 -0.12 -0.03 -0.04 2.39 2.16 3ilsA1 GLN 1858 HE21 -0.01 0.35 -0.19 -0.04 6.97 7.08 3ilsA1 GLN 1858 HE22 0.01 0.02 -0.15 -0.04 7.69 7.53 3ilsA1 GLY 1859 H -0.01 0.12 0.14 -0.55 8.43 8.12 3ilsA1 GLY 1859 HA2 -0.03 0.05 0.33 -0.51 4.01 3.86 3ilsA1 GLY 1859 HA3 -0.04 0.10 0.59 -0.51 4.01 4.16 3ilsA1 LEU 1860 H -0.04 0.15 0.02 -0.55 8.37 7.95 3ilsA1 LEU 1860 HA -0.02 0.25 0.88 -0.75 4.35 4.70 3ilsA1 LEU 1860 HB2 -0.01 0.03 -0.10 -0.04 1.64 1.52 3ilsA1 LEU 1860 HB3 -0.02 -0.06 0.10 -0.04 1.64 1.62 3ilsA1 LEU 1860 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 3ilsA1 LEU 1860 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 3ilsA1 LEU 1860 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 3ilsA1 PRO 1861 HA -0.06 0.03 0.31 -0.51 4.44 4.21 3ilsA1 PRO 1861 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.27 3ilsA1 PRO 1861 HB3 -0.03 0.09 -0.02 -0.04 2.02 2.02 3ilsA1 PRO 1861 HG2 -0.04 0.04 -0.04 -0.04 2.03 1.95 3ilsA1 PRO 1861 HG3 -0.11 -0.00 -0.10 -0.04 2.03 1.78 3ilsA1 PRO 1861 HD2 -0.02 0.13 0.13 -0.04 3.68 3.88 3ilsA1 PRO 1861 HD3 -0.04 0.20 -0.15 -0.04 3.65 3.61 3ilsA1 MET 1862 H -0.02 0.17 0.02 -0.55 8.47 8.09 3ilsA1 MET 1862 HA -0.01 0.08 0.36 -0.75 4.52 4.20 3ilsA1 MET 1862 HB2 0.00 0.19 0.18 -0.04 2.15 2.48 3ilsA1 MET 1862 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 3ilsA1 MET 1862 HG2 0.02 -0.13 -0.40 -0.04 2.63 2.09 3ilsA1 MET 1862 HG3 0.02 0.02 -0.06 -0.04 2.56 2.50 3ilsA1 MET 1862 HE3 0.01 -0.00 0.06 -0.04 2.10 2.13 3ilsA1 VAL 1863 H -0.02 0.49 -0.57 -0.55 8.24 7.60 3ilsA1 VAL 1863 HA -0.01 0.06 0.59 -0.75 4.13 4.01 3ilsA1 VAL 1863 HB -0.02 0.06 0.06 -0.04 2.12 2.19 3ilsA1 VAL 1863 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 3ilsA1 VAL 1863 HG23 -0.01 0.00 0.00 -0.04 0.95 0.90 3ilsA1 ALA 1864 H -0.03 0.46 -0.02 -0.55 8.40 8.27 3ilsA1 ALA 1864 HA -0.03 -0.01 0.36 -0.75 4.34 3.90 3ilsA1 ALA 1864 HB3 -0.05 -0.04 -0.14 -0.04 1.41 1.13 3ilsA1 ARG 1865 H -0.04 0.10 0.17 -0.55 8.46 8.14 3ilsA1 ARG 1865 HA -0.03 0.10 0.36 -0.75 4.34 4.02 3ilsA1 ARG 1865 HB2 -0.03 -0.07 0.19 -0.04 1.90 1.94 3ilsA1 ARG 1865 HB3 -0.05 0.09 0.18 -0.04 1.80 1.99 3ilsA1 ARG 1865 HG2 -0.02 0.03 -0.06 -0.04 1.67 1.57 3ilsA1 ARG 1865 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 3ilsA1 ARG 1865 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.14 3ilsA1 ARG 1865 HD3 -0.04 0.04 -0.00 -0.04 3.22 3.18 3ilsA1 LYS 1866 H -0.08 0.28 0.01 -0.55 8.42 8.07 3ilsA1 LYS 1866 HA -0.06 0.25 0.80 -0.75 4.32 4.55 3ilsA1 LYS 1866 HB2 -0.24 -0.05 -0.07 -0.04 1.87 1.47 3ilsA1 LYS 1866 HB3 -0.52 -0.02 -0.07 -0.04 1.79 1.15 3ilsA1 LYS 1866 HG2 -0.13 0.09 -0.12 -0.04 1.46 1.26 3ilsA1 LYS 1866 HG3 -0.11 -0.10 -0.45 -0.04 1.46 0.75 3ilsA1 LYS 1866 HD2 -0.22 0.06 -0.06 -0.04 1.69 1.43 3ilsA1 LYS 1866 HD3 -0.60 -0.05 -0.09 -0.04 1.68 0.90 3ilsA1 LYS 1866 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 3ilsA1 LYS 1866 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.76 3ilsA1 THR 1867 H -0.01 0.31 0.10 -0.55 8.28 8.14 3ilsA1 THR 1867 HA -0.18 0.14 0.94 -0.75 4.39 4.53 3ilsA1 THR 1867 HB -0.16 0.08 0.05 -0.04 4.32 4.25 3ilsA1 THR 1867 HG23 -0.68 -0.01 -0.32 -0.04 1.22 0.17 3ilsA1 LEU 1868 H -0.21 0.76 0.24 -0.55 8.37 8.61 3ilsA1 LEU 1868 HA -0.00 0.20 0.75 -0.75 4.35 4.54 3ilsA1 LEU 1868 HB2 -0.09 0.00 -0.10 -0.04 1.64 1.42 3ilsA1 LEU 1868 HB3 -0.13 0.02 0.11 -0.04 1.64 1.60 3ilsA1 LEU 1868 HG -0.11 -0.05 -0.46 -0.04 1.64 0.99 3ilsA1 LEU 1868 HD13 0.00 0.02 -0.43 -0.04 0.93 0.49 3ilsA1 LEU 1868 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 3ilsA1 PHE 1869 H 0.17 0.65 0.30 -0.55 8.34 8.91 3ilsA1 PHE 1869 HA -0.05 0.23 0.92 -0.75 4.62 4.96 3ilsA1 PHE 1869 HB2 -0.00 0.04 0.27 -0.04 3.15 3.42 3ilsA1 PHE 1869 HB3 -0.05 -0.03 -0.01 -0.04 3.06 2.93 3ilsA1 PHE 1869 HD2 0.05 0.02 -0.00 -0.04 7.28 7.31 3ilsA1 PHE 1869 HE2 0.07 0.02 -0.05 -0.04 7.38 7.38 3ilsA1 PHE 1869 HZ 0.06 0.03 -0.10 -0.04 7.32 7.27 3ilsA1 MET 1870 H -0.06 0.74 0.39 -0.55 8.47 8.99 3ilsA1 MET 1870 HA -0.17 0.24 0.82 -0.75 4.52 4.65 3ilsA1 MET 1870 HB2 -0.31 -0.04 0.12 -0.04 2.15 1.88 3ilsA1 MET 1870 HB3 -1.05 -0.03 -0.08 -0.04 2.03 0.83 3ilsA1 MET 1870 HG2 -0.25 0.09 -0.21 -0.04 2.63 2.22 3ilsA1 MET 1870 HG3 -0.56 -0.03 -0.13 -0.04 2.56 1.80 3ilsA1 MET 1870 HE3 -0.43 -0.02 -0.19 -0.04 2.10 1.42 3ilsA1 LEU 1871 H -0.07 0.67 0.42 -0.55 8.37 8.84 3ilsA1 LEU 1871 HA -0.25 0.10 0.68 -0.75 4.35 4.12 3ilsA1 LEU 1871 HB2 0.02 0.14 0.17 -0.04 1.64 1.92 3ilsA1 LEU 1871 HB3 -0.19 0.00 0.02 -0.04 1.64 1.42 3ilsA1 LEU 1871 HG -0.07 -0.03 -0.29 -0.04 1.64 1.21 3ilsA1 LEU 1871 HD13 -0.74 -0.00 -0.08 -0.04 0.93 0.07 3ilsA1 LEU 1871 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 3ilsA1 PRO 1872 HA 0.21 0.00 0.40 -0.51 4.44 4.54 3ilsA1 PRO 1872 HB2 0.08 -0.08 -0.10 -0.04 2.28 2.13 3ilsA1 PRO 1872 HB3 0.03 0.17 -0.14 -0.04 2.02 2.04 3ilsA1 PRO 1872 HG2 0.05 0.01 -0.04 -0.04 2.03 2.01 3ilsA1 PRO 1872 HG3 0.01 0.02 -0.22 -0.04 2.03 1.80 3ilsA1 PRO 1872 HD2 -0.68 0.08 0.12 -0.04 3.68 3.16 3ilsA1 PRO 1872 HD3 -0.24 0.23 0.03 -0.04 3.65 3.63 3ilsA1 ASP 1873 H 0.08 0.09 0.19 -0.55 8.40 8.22 3ilsA1 ASP 1873 HA 0.04 0.08 0.68 -0.75 4.63 4.68 3ilsA1 ASP 1873 HB2 -0.42 -0.10 0.19 -0.04 2.71 2.34 3ilsA1 ASP 1873 HB3 0.04 0.10 0.19 -0.04 2.70 2.99 3ilsA1 GLY 1874 H -0.20 0.05 0.20 -0.55 8.43 7.93 3ilsA1 GLY 1874 HA2 -0.25 0.12 0.32 -0.51 4.01 3.68 3ilsA1 GLY 1874 HA3 -0.80 0.01 0.36 -0.51 4.01 3.08 3ilsA1 GLY 1875 H -0.42 -0.03 -0.43 -0.55 8.43 7.01 3ilsA1 GLY 1875 HA2 -0.39 0.12 0.47 -0.51 4.01 3.70 3ilsA1 GLY 1875 HA3 -0.19 -0.06 0.29 -0.51 4.01 3.55 3ilsA1 GLY 1876 H -0.08 0.56 -0.01 -0.55 8.43 8.36 3ilsA1 GLY 1876 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 3ilsA1 GLY 1876 HA3 -0.41 0.16 0.58 -0.51 4.01 3.84 3ilsA1 SER 1877 H -0.05 0.05 -0.08 -0.55 8.46 7.83 3ilsA1 SER 1877 HA -0.05 0.23 1.12 -0.75 4.49 5.04 3ilsA1 SER 1877 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 3ilsA1 SER 1877 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 3ilsA1 ALA 1878 H -0.16 0.22 0.06 -0.55 8.40 7.98 3ilsA1 ALA 1878 HA 0.06 0.14 0.32 -0.75 4.34 4.10 3ilsA1 ALA 1878 HB3 -0.27 0.03 -0.20 -0.04 1.41 0.93 3ilsA1 PHE 1879 H -0.14 0.05 -0.33 -0.55 8.34 7.37 3ilsA1 PHE 1879 HA 0.05 0.12 0.37 -0.75 4.62 4.40 3ilsA1 PHE 1879 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 3ilsA1 PHE 1879 HB3 0.03 0.11 0.13 -0.04 3.06 3.28 3ilsA1 PHE 1879 HD2 0.03 -0.00 -0.01 -0.04 7.28 7.25 3ilsA1 PHE 1879 HE2 0.02 0.05 -0.04 -0.04 7.38 7.36 3ilsA1 PHE 1879 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 3ilsA1 SER 1880 H -0.05 0.31 -0.63 -0.55 8.46 7.55 3ilsA1 SER 1880 HA 0.06 0.20 0.44 -0.75 4.49 4.43 3ilsA1 SER 1880 HB2 -0.43 0.07 0.08 -0.04 3.95 3.63 3ilsA1 SER 1880 HB3 -0.06 -0.03 -0.01 -0.04 3.93 3.79 3ilsA1 TYR 1881 H -0.06 0.43 -0.15 -0.55 8.29 7.96 3ilsA1 TYR 1881 HA 0.02 0.14 0.67 -0.75 4.56 4.63 3ilsA1 TYR 1881 HB2 0.02 0.13 0.01 -0.04 3.06 3.18 3ilsA1 TYR 1881 HB3 0.01 0.01 0.07 -0.04 2.98 3.02 3ilsA1 TYR 1881 HD2 0.02 0.11 -0.03 -0.04 7.15 7.21 3ilsA1 TYR 1881 HE2 0.16 -0.00 -0.19 -0.04 6.85 6.78 3ilsA1 ALA 1882 H 0.14 0.31 -0.52 -0.55 8.40 7.79 3ilsA1 ALA 1882 HA 0.14 0.12 0.42 -0.75 4.34 4.27 3ilsA1 ALA 1882 HB3 0.21 0.02 0.08 -0.04 1.41 1.68 3ilsA1 SER 1883 H 0.06 0.10 -0.53 -0.55 8.46 7.55 3ilsA1 SER 1883 HA 0.02 0.12 0.51 -0.75 4.49 4.38 3ilsA1 SER 1883 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 3ilsA1 SER 1883 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 3ilsA1 LEU 1884 H 0.06 0.30 -0.47 -0.55 8.37 7.71 3ilsA1 LEU 1884 HA 0.00 0.01 0.39 -0.75 4.35 3.99 3ilsA1 LEU 1884 HB2 0.05 0.20 0.08 -0.04 1.64 1.93 3ilsA1 LEU 1884 HB3 0.01 0.07 -0.10 -0.04 1.64 1.58 3ilsA1 LEU 1884 HG 0.09 -0.07 -0.01 -0.04 1.64 1.60 3ilsA1 LEU 1884 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 3ilsA1 LEU 1884 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 3ilsA1 PRO 1885 HA -0.00 0.06 0.33 -0.51 4.44 4.32 3ilsA1 PRO 1885 HB2 -0.01 0.02 -0.10 -0.04 2.28 2.14 3ilsA1 PRO 1885 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 3ilsA1 PRO 1885 HG2 -0.01 -0.09 -0.06 -0.04 2.03 1.83 3ilsA1 PRO 1885 HG3 -0.01 0.09 -0.01 -0.04 2.03 2.06 3ilsA1 PRO 1885 HD2 -0.01 -0.02 0.06 -0.04 3.68 3.66 3ilsA1 PRO 1885 HD3 -0.01 0.18 0.09 -0.04 3.65 3.86 3ilsA1 ARG 1886 H -0.01 0.05 0.09 -0.55 8.46 8.05 3ilsA1 ARG 1886 HA -0.01 0.06 0.41 -0.75 4.34 4.05 3ilsA1 ARG 1886 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.96 3ilsA1 ARG 1886 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 3ilsA1 ARG 1886 HG2 -0.02 0.13 -0.20 -0.04 1.67 1.54 3ilsA1 ARG 1886 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 3ilsA1 ARG 1886 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 3ilsA1 ARG 1886 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3ilsA1 LEU 1887 H -0.02 0.13 0.14 -0.55 8.37 8.06 3ilsA1 LEU 1887 HA -0.03 0.03 0.45 -0.75 4.35 4.04 3ilsA1 LEU 1887 HB2 -0.04 0.13 0.12 -0.04 1.64 1.81 3ilsA1 LEU 1887 HB3 -0.04 -0.12 -0.01 -0.04 1.64 1.42 3ilsA1 LEU 1887 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 3ilsA1 LEU 1887 HD13 -0.07 0.03 -0.20 -0.04 0.93 0.65 3ilsA1 LEU 1887 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 3ilsA1 LYS 1888 H -0.03 0.11 0.14 -0.55 8.42 8.10 3ilsA1 LYS 1888 HA -0.02 0.15 0.57 -0.75 4.32 4.26 3ilsA1 LYS 1888 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.81 3ilsA1 LYS 1888 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.81 3ilsA1 LYS 1888 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 3ilsA1 LYS 1888 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 3ilsA1 LYS 1888 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3ilsA1 LYS 1888 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3ilsA1 LYS 1888 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3ilsA1 LYS 1888 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 3ilsA1 SER 1889 H -0.04 -0.04 -0.22 -0.55 8.46 7.62 3ilsA1 SER 1889 HA -0.03 0.13 0.56 -0.75 4.49 4.39 3ilsA1 SER 1889 HB2 -0.05 0.06 -0.07 -0.04 3.95 3.85 3ilsA1 SER 1889 HB3 -0.04 0.04 -0.01 -0.04 3.93 3.88 3ilsA1 ASP 1890 H -0.04 0.16 0.04 -0.55 8.40 8.01 3ilsA1 ASP 1890 HA -0.04 0.16 0.55 -0.75 4.63 4.54 3ilsA1 ASP 1890 HB2 -0.03 0.04 0.12 -0.04 2.71 2.80 3ilsA1 ASP 1890 HB3 -0.04 0.02 0.26 -0.04 2.70 2.90 3ilsA1 THR 1891 H -0.06 0.60 -0.18 -0.55 8.28 8.09 3ilsA1 THR 1891 HA -0.10 0.28 0.93 -0.75 4.39 4.75 3ilsA1 THR 1891 HB -0.08 -0.06 -0.17 -0.04 4.32 3.97 3ilsA1 THR 1891 HG23 -0.13 0.04 -0.32 -0.04 1.22 0.76 3ilsA1 ALA 1892 H -0.11 0.60 0.30 -0.55 8.40 8.65 3ilsA1 ALA 1892 HA -0.07 0.14 0.72 -0.75 4.34 4.37 3ilsA1 ALA 1892 HB3 -0.10 -0.02 -0.10 -0.04 1.41 1.15 3ilsA1 VAL 1893 H -0.08 0.74 0.32 -0.55 8.24 8.66 3ilsA1 VAL 1893 HA -0.17 0.27 1.11 -0.75 4.13 4.58 3ilsA1 VAL 1893 HB -0.05 -0.07 0.09 -0.04 2.12 2.05 3ilsA1 VAL 1893 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 3ilsA1 VAL 1893 HG23 -0.07 0.01 -0.24 -0.04 0.95 0.61 3ilsA1 VAL 1894 H -0.27 0.77 0.31 -0.55 8.24 8.51 3ilsA1 VAL 1894 HA -0.08 0.14 1.09 -0.75 4.13 4.54 3ilsA1 VAL 1894 HB -0.44 0.01 0.01 -0.04 2.12 1.66 3ilsA1 VAL 1894 HG13 0.12 0.00 -0.26 -0.04 0.97 0.79 3ilsA1 VAL 1894 HG23 -0.18 -0.01 -0.21 -0.04 0.95 0.50 3ilsA1 GLY 1895 H -0.04 0.59 0.37 -0.55 8.43 8.80 3ilsA1 GLY 1895 HA2 -0.01 0.27 1.15 -0.51 4.01 4.91 3ilsA1 GLY 1895 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 3ilsA1 LEU 1896 H -0.02 0.59 0.31 -0.55 8.37 8.70 3ilsA1 LEU 1896 HA -0.02 0.18 1.03 -0.75 4.35 4.79 3ilsA1 LEU 1896 HB2 -0.20 -0.00 0.14 -0.04 1.64 1.54 3ilsA1 LEU 1896 HB3 -0.08 0.05 0.02 -0.04 1.64 1.59 3ilsA1 LEU 1896 HG 0.02 0.04 -0.13 -0.04 1.64 1.52 3ilsA1 LEU 1896 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.69 3ilsA1 LEU 1896 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3ilsA1 ASN 1897 H -0.01 0.66 0.35 -0.55 8.53 8.99 3ilsA1 ASN 1897 HA -0.03 0.06 0.87 -0.75 4.76 4.91 3ilsA1 ASN 1897 HB2 -0.03 -0.01 0.06 -0.04 2.88 2.86 3ilsA1 ASN 1897 HB3 -0.05 0.09 0.09 -0.04 2.79 2.88 3ilsA1 ASN 1897 HD21 -0.13 0.00 -0.16 -0.04 7.03 6.71 3ilsA1 ASN 1897 HD22 -0.05 0.01 -0.20 -0.04 7.74 7.46 3ilsA1 CYS 1898 H 0.02 0.58 0.28 -0.55 8.50 8.83 3ilsA1 CYS 1898 HA 0.23 0.18 0.58 -0.75 4.58 4.81 3ilsA1 CYS 1898 HB2 0.25 0.03 0.08 -0.04 2.97 3.30 3ilsA1 CYS 1898 HB3 0.07 -0.01 0.23 -0.04 2.97 3.22 3ilsA1 PRO 1899 HA -0.13 0.07 0.40 -0.51 4.44 4.28 3ilsA1 PRO 1899 HB2 -0.47 -0.06 0.02 -0.04 2.28 1.73 3ilsA1 PRO 1899 HB3 -0.17 0.32 0.05 -0.04 2.02 2.18 3ilsA1 PRO 1899 HG2 -0.13 -0.08 -0.02 -0.04 2.03 1.76 3ilsA1 PRO 1899 HG3 -0.15 0.26 -0.08 -0.04 2.03 2.02 3ilsA1 PRO 1899 HD2 0.09 0.01 0.22 -0.04 3.68 3.96 3ilsA1 PRO 1899 HD3 0.04 0.25 0.24 -0.04 3.65 4.14 3ilsA1 TYR 1900 H 0.19 0.06 -0.66 -0.55 8.29 7.33 3ilsA1 TYR 1900 HA 0.02 0.23 0.77 -0.75 4.56 4.83 3ilsA1 TYR 1900 HB2 0.12 0.02 -0.07 -0.04 3.06 3.09 3ilsA1 TYR 1900 HB3 0.07 0.02 -0.07 -0.04 2.98 2.96 3ilsA1 TYR 1900 HD2 0.01 0.02 -0.18 -0.04 7.15 6.95 3ilsA1 TYR 1900 HE2 -0.04 0.09 -0.01 -0.04 6.85 6.85 3ilsA1 ALA 1901 H -0.04 0.52 -0.15 -0.55 8.40 8.19 3ilsA1 ALA 1901 HA -0.61 0.08 0.35 -0.75 4.34 3.40 3ilsA1 ALA 1901 HB3 -0.23 0.03 0.11 -0.04 1.41 1.28 3ilsA1 ARG 1902 H -0.18 0.12 -0.26 -0.55 8.46 7.58 3ilsA1 ARG 1902 HA -0.80 0.18 0.85 -0.75 4.34 3.81 3ilsA1 ARG 1902 HB2 -0.21 0.04 -0.00 -0.04 1.90 1.69 3ilsA1 ARG 1902 HB3 -0.29 -0.01 0.13 -0.04 1.80 1.59 3ilsA1 ARG 1902 HG2 -1.27 -0.00 -0.09 -0.04 1.67 0.26 3ilsA1 ARG 1902 HG3 -0.40 -0.03 -0.12 -0.04 1.67 1.08 3ilsA1 ARG 1902 HD2 -0.14 0.03 -0.02 -0.04 3.22 3.05 3ilsA1 ARG 1902 HD3 -0.14 -0.01 0.00 -0.04 3.22 3.04 3ilsA1 ASP 1903 H 0.05 0.33 -0.51 -0.55 8.40 7.73 3ilsA1 ASP 1903 HA 0.11 0.09 0.53 -0.75 4.63 4.61 3ilsA1 ASP 1903 HB2 0.09 -0.03 0.12 -0.04 2.71 2.84 3ilsA1 ASP 1903 HB3 0.05 0.11 -0.15 -0.04 2.70 2.66 3ilsA1 PRO 1904 HA 0.15 0.08 0.46 -0.51 4.44 4.62 3ilsA1 PRO 1904 HB2 0.07 0.07 -0.14 -0.04 2.28 2.24 3ilsA1 PRO 1904 HB3 0.24 0.07 0.09 -0.04 2.02 2.38 3ilsA1 PRO 1904 HG2 0.14 -0.05 -0.06 -0.04 2.03 2.02 3ilsA1 PRO 1904 HG3 0.22 0.20 -0.03 -0.04 2.03 2.38 3ilsA1 PRO 1904 HD2 0.18 0.07 -0.11 -0.04 3.68 3.78 3ilsA1 PRO 1904 HD3 0.20 0.33 -0.08 -0.04 3.65 4.05 3ilsA1 GLU 1905 H 0.10 0.08 -0.43 -0.55 8.60 7.80 3ilsA1 GLU 1905 HA 0.04 0.10 0.37 -0.75 4.29 4.04 3ilsA1 GLU 1905 HB2 0.05 0.03 0.06 -0.04 2.09 2.18 3ilsA1 GLU 1905 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 3ilsA1 GLU 1905 HG2 0.07 0.09 -0.27 -0.04 2.34 2.19 3ilsA1 GLU 1905 HG3 0.06 0.01 -0.09 -0.04 2.34 2.27 3ilsA1 ASN 1906 H 0.10 0.46 -0.45 -0.55 8.53 8.09 3ilsA1 ASN 1906 HA 0.05 0.21 0.81 -0.75 4.76 5.07 3ilsA1 ASN 1906 HB2 0.20 0.12 0.07 -0.04 2.88 3.24 3ilsA1 ASN 1906 HB3 0.16 -0.04 0.15 -0.04 2.79 3.02 3ilsA1 ASN 1906 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.99 3ilsA1 ASN 1906 HD22 0.09 0.03 0.01 -0.04 7.74 7.83 3ilsA1 MET 1907 H -0.08 0.46 -0.28 -0.55 8.47 8.02 3ilsA1 MET 1907 HA -1.38 -0.03 0.52 -0.75 4.52 2.88 3ilsA1 MET 1907 HB2 -0.29 -0.03 0.15 -0.04 2.15 1.94 3ilsA1 MET 1907 HB3 -0.21 0.10 0.24 -0.04 2.03 2.11 3ilsA1 MET 1907 HG2 -0.36 0.03 -0.09 -0.04 2.63 2.17 3ilsA1 MET 1907 HG3 -0.79 -0.07 -0.00 -0.04 2.56 1.66 3ilsA1 MET 1907 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.86 3ilsA1 ASN 1908 H -0.21 0.25 0.22 -0.55 8.53 8.24 3ilsA1 ASN 1908 HA -0.07 0.22 0.80 -0.75 4.76 4.96 3ilsA1 ASN 1908 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 3ilsA1 ASN 1908 HB3 0.00 -0.03 0.14 -0.04 2.79 2.87 3ilsA1 ASN 1908 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 3ilsA1 ASN 1908 HD22 0.06 -0.02 0.02 -0.04 7.74 7.77 3ilsA1 CYS 1909 H -0.23 -0.02 -0.12 -0.55 8.50 7.58 3ilsA1 CYS 1909 HA -0.02 0.16 0.66 -0.75 4.58 4.63 3ilsA1 CYS 1909 HB2 -0.09 -0.02 0.08 -0.04 2.97 2.90 3ilsA1 CYS 1909 HB3 -0.04 0.04 0.22 -0.04 2.97 3.15 3ilsA1 THR 1910 H -0.05 0.10 0.18 -0.55 8.28 7.96 3ilsA1 THR 1910 HA 0.02 0.24 0.65 -0.75 4.39 4.54 3ilsA1 THR 1910 HB -0.08 0.01 0.15 -0.04 4.32 4.36 3ilsA1 THR 1910 HG23 -0.02 0.05 0.07 -0.04 1.22 1.29 3ilsA1 HIS 1911 H 0.23 0.28 0.18 -0.55 8.41 8.55 3ilsA1 HIS 1911 HA 0.03 0.08 0.34 -0.75 4.63 4.32 3ilsA1 HIS 1911 HB2 0.18 -0.03 -0.00 -0.04 3.26 3.37 3ilsA1 HIS 1911 HB3 0.12 0.37 0.10 -0.04 3.20 3.75 3ilsA1 HIS 1911 HD2 0.24 0.01 -0.17 -0.04 6.97 7.01 3ilsA1 HIS 1911 HE1 0.06 0.18 -0.16 -0.04 7.75 7.79 3ilsA1 GLY 1912 H -0.67 0.11 -0.20 -0.55 8.43 7.12 3ilsA1 GLY 1912 HA2 -0.14 0.10 0.36 -0.51 4.01 3.82 3ilsA1 GLY 1912 HA3 -0.25 0.10 0.24 -0.51 4.01 3.59 3ilsA1 ALA 1913 H -0.14 0.08 -0.32 -0.55 8.40 7.47 3ilsA1 ALA 1913 HA -0.12 0.12 0.32 -0.75 4.34 3.90 3ilsA1 ALA 1913 HB3 -0.11 0.01 -0.22 -0.04 1.41 1.04 3ilsA1 MET 1914 H -0.15 0.40 -0.29 -0.55 8.47 7.89 3ilsA1 MET 1914 HA -0.38 0.06 0.42 -0.75 4.52 3.86 3ilsA1 MET 1914 HB2 -0.20 -0.01 -0.00 -0.04 2.15 1.90 3ilsA1 MET 1914 HB3 -0.20 0.12 0.09 -0.04 2.03 2.00 3ilsA1 MET 1914 HG2 -1.10 0.00 -0.23 -0.04 2.63 1.27 3ilsA1 MET 1914 HG3 -0.77 -0.03 0.01 -0.04 2.56 1.73 3ilsA1 MET 1914 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.97 3ilsA1 ILE 1915 H -0.15 0.63 -0.11 -0.55 8.25 8.07 3ilsA1 ILE 1915 HA -0.06 0.00 0.41 -0.75 4.18 3.77 3ilsA1 ILE 1915 HB -0.01 0.11 0.12 -0.04 1.89 2.07 3ilsA1 ILE 1915 HG12 0.13 0.17 0.00 -0.04 1.49 1.75 3ilsA1 ILE 1915 HG13 0.19 -0.03 -0.10 -0.04 1.21 1.23 3ilsA1 ILE 1915 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 3ilsA1 ILE 1915 HD13 0.28 -0.02 -0.07 -0.04 0.88 1.02 3ilsA1 GLU 1916 H -0.13 0.54 -0.20 -0.55 8.60 8.26 3ilsA1 GLU 1916 HA -0.08 0.01 0.38 -0.75 4.29 3.85 3ilsA1 GLU 1916 HB2 -0.08 0.02 0.09 -0.04 2.09 2.08 3ilsA1 GLU 1916 HB3 -0.12 0.15 0.12 -0.04 1.99 2.09 3ilsA1 GLU 1916 HG2 -0.09 -0.00 -0.19 -0.04 2.34 2.02 3ilsA1 GLU 1916 HG3 -0.07 -0.03 0.03 -0.04 2.34 2.23 3ilsA1 SER 1917 H -0.24 0.38 -0.39 -0.55 8.46 7.66 3ilsA1 SER 1917 HA -0.14 0.01 0.41 -0.75 4.49 4.02 3ilsA1 SER 1917 HB2 -0.27 0.08 0.07 -0.04 3.95 3.79 3ilsA1 SER 1917 HB3 -0.46 0.11 0.14 -0.04 3.93 3.68 3ilsA1 PHE 1918 H -0.30 0.50 -0.13 -0.55 8.34 7.86 3ilsA1 PHE 1918 HA -0.11 -0.01 0.42 -0.75 4.62 4.16 3ilsA1 PHE 1918 HB2 -0.13 0.13 0.17 -0.04 3.15 3.28 3ilsA1 PHE 1918 HB3 -0.12 -0.05 -0.03 -0.04 3.06 2.82 3ilsA1 PHE 1918 HD2 -0.19 -0.02 -0.04 -0.04 7.28 6.99 3ilsA1 PHE 1918 HE2 -0.80 -0.01 -0.10 -0.04 7.38 6.43 3ilsA1 PHE 1918 HZ -0.36 -0.07 -0.08 -0.04 7.32 6.77 3ilsA1 CYS 1919 H -0.00 0.65 -0.08 -0.55 8.50 8.52 3ilsA1 CYS 1919 HA -0.15 -0.01 0.37 -0.75 4.58 4.04 3ilsA1 CYS 1919 HB2 -0.08 0.10 0.14 -0.04 2.97 3.09 3ilsA1 CYS 1919 HB3 -0.12 -0.01 -0.05 -0.04 2.97 2.75 3ilsA1 ASN 1920 H -0.07 0.61 -0.18 -0.55 8.53 8.35 3ilsA1 ASN 1920 HA -0.06 0.02 0.36 -0.75 4.76 4.32 3ilsA1 ASN 1920 HB2 -0.06 0.11 0.19 -0.04 2.88 3.07 3ilsA1 ASN 1920 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.65 3ilsA1 ASN 1920 HD21 -0.06 -0.06 -0.05 -0.04 7.03 6.82 3ilsA1 ASN 1920 HD22 -0.07 -0.04 -0.02 -0.04 7.74 7.57 3ilsA1 GLU 1921 H -0.03 0.43 -0.22 -0.55 8.60 8.23 3ilsA1 GLU 1921 HA -0.02 0.04 0.45 -0.75 4.29 4.01 3ilsA1 GLU 1921 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 3ilsA1 GLU 1921 HB3 0.01 0.09 0.07 -0.04 1.99 2.12 3ilsA1 GLU 1921 HG2 0.02 -0.07 -0.44 -0.04 2.34 1.82 3ilsA1 GLU 1921 HG3 0.02 -0.04 -0.31 -0.04 2.34 1.97 3ilsA1 ILE 1922 H -0.14 0.52 -0.14 -0.55 8.25 7.94 3ilsA1 ILE 1922 HA -0.44 -0.03 0.37 -0.75 4.18 3.32 3ilsA1 ILE 1922 HB -0.37 0.11 0.14 -0.04 1.89 1.73 3ilsA1 ILE 1922 HG12 -0.62 -0.08 -0.04 -0.04 1.49 0.71 3ilsA1 ILE 1922 HG13 -0.22 0.15 0.00 -0.04 1.21 1.10 3ilsA1 ILE 1922 HG23 -0.98 0.00 -0.18 -0.04 0.93 -0.27 3ilsA1 ILE 1922 HD13 -0.26 -0.03 -0.11 -0.04 0.88 0.45 3ilsA1 ARG 1923 H -0.15 0.60 -0.13 -0.55 8.46 8.24 3ilsA1 ARG 1923 HA 0.05 0.36 0.23 -0.75 4.34 4.23 3ilsA1 ARG 1923 HB2 -0.04 0.01 -0.01 -0.04 1.90 1.82 3ilsA1 ARG 1923 HB3 0.02 0.01 0.03 -0.04 1.80 1.81 3ilsA1 ARG 1923 HG2 -0.16 -0.02 -0.07 -0.04 1.67 1.38 3ilsA1 ARG 1923 HG3 -0.17 0.22 0.03 -0.04 1.67 1.70 3ilsA1 ARG 1923 HD2 -0.13 -0.08 -0.05 -0.04 3.22 2.91 3ilsA1 ARG 1923 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.03 3ilsA1 ARG 1924 H -0.04 0.23 -0.63 -0.55 8.46 7.47 3ilsA1 ARG 1924 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3ilsA1 ARG 1924 HB2 -0.01 0.11 0.12 -0.04 1.90 2.08 3ilsA1 ARG 1924 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 3ilsA1 ARG 1924 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.50 3ilsA1 ARG 1924 HG3 0.00 -0.05 0.02 -0.04 1.67 1.61 3ilsA1 ARG 1924 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.10 3ilsA1 ARG 1924 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3ilsA1 ARG 1925 H 0.03 0.39 -0.16 -0.55 8.46 8.16 3ilsA1 ARG 1925 HA 0.08 -0.04 0.37 -0.75 4.34 4.00 3ilsA1 ARG 1925 HB2 0.22 0.18 0.14 -0.04 1.90 2.40 3ilsA1 ARG 1925 HB3 0.29 -0.10 -0.08 -0.04 1.80 1.87 3ilsA1 ARG 1925 HG2 0.09 0.02 0.00 -0.04 1.67 1.74 3ilsA1 ARG 1925 HG3 0.24 -0.05 -0.07 -0.04 1.67 1.74 3ilsA1 ARG 1925 HD2 0.14 -0.05 -0.09 -0.04 3.22 3.18 3ilsA1 ARG 1925 HD3 0.09 0.02 -0.03 -0.04 3.22 3.25 3ilsA1 GLN 1926 H 0.09 0.59 -0.19 -0.55 8.47 8.41 3ilsA1 GLN 1926 HA 0.08 0.13 0.80 -0.75 4.36 4.62 3ilsA1 GLN 1926 HB2 0.30 -0.12 -0.13 -0.04 2.15 2.16 3ilsA1 GLN 1926 HB3 0.25 0.00 0.09 -0.04 2.02 2.33 3ilsA1 GLN 1926 HG2 -0.08 0.18 -0.11 -0.04 2.40 2.35 3ilsA1 GLN 1926 HG3 0.02 -0.05 0.04 -0.04 2.39 2.36 3ilsA1 GLN 1926 HE21 -0.17 0.09 0.17 -0.04 6.97 7.01 3ilsA1 GLN 1926 HE22 -0.52 0.31 0.11 -0.04 7.69 7.54 3ilsA1 PRO 1927 HA 0.05 0.18 0.40 -0.51 4.44 4.56 3ilsA1 PRO 1927 HB2 0.01 -0.06 0.01 -0.04 2.28 2.21 3ilsA1 PRO 1927 HB3 0.02 -0.04 0.10 -0.04 2.02 2.05 3ilsA1 PRO 1927 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 3ilsA1 PRO 1927 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 3ilsA1 PRO 1927 HD2 0.02 0.02 0.15 -0.04 3.68 3.83 3ilsA1 PRO 1927 HD3 0.04 0.30 -0.27 -0.04 3.65 3.68 3ilsA1 ARG 1928 H -0.03 0.14 -0.16 -0.55 8.46 7.85 3ilsA1 ARG 1928 HA -0.01 0.15 1.03 -0.75 4.34 4.75 3ilsA1 ARG 1928 HB2 -0.06 0.00 0.05 -0.04 1.90 1.85 3ilsA1 ARG 1928 HB3 -0.06 0.01 0.07 -0.04 1.80 1.78 3ilsA1 ARG 1928 HG2 -0.01 -0.06 -0.47 -0.04 1.67 1.10 3ilsA1 ARG 1928 HG3 -0.02 -0.04 -0.06 -0.04 1.67 1.51 3ilsA1 ARG 1928 HD2 -0.00 0.07 0.03 -0.04 3.22 3.28 3ilsA1 ARG 1928 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.09 3ilsA1 GLY 1929 H -0.15 0.02 0.10 -0.55 8.43 7.85 3ilsA1 GLY 1929 HA2 -1.08 0.27 0.32 -0.51 4.01 3.01 3ilsA1 GLY 1929 HA3 -0.46 -0.08 0.32 -0.51 4.01 3.28 3ilsA1 PRO 1930 HA -0.34 0.12 0.44 -0.51 4.44 4.15 3ilsA1 PRO 1930 HB2 -0.59 0.05 -0.07 -0.04 2.28 1.63 3ilsA1 PRO 1930 HB3 -1.20 -0.05 -0.01 -0.04 2.02 0.72 3ilsA1 PRO 1930 HG2 -0.29 0.04 0.07 -0.04 2.03 1.81 3ilsA1 PRO 1930 HG3 -0.45 -0.01 0.07 -0.04 2.03 1.60 3ilsA1 PRO 1930 HD2 -0.13 0.11 0.19 -0.04 3.68 3.81 3ilsA1 PRO 1930 HD3 -0.13 0.11 0.39 -0.04 3.65 3.97 3ilsA1 TYR 1931 H -0.17 0.41 0.34 -0.55 8.29 8.32 3ilsA1 TYR 1931 HA -0.03 0.25 0.92 -0.75 4.56 4.95 3ilsA1 TYR 1931 HB2 -0.11 -0.01 0.08 -0.04 3.06 2.98 3ilsA1 TYR 1931 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.91 3ilsA1 TYR 1931 HD2 -0.09 0.04 -0.02 -0.04 7.15 7.04 3ilsA1 TYR 1931 HE2 -0.12 0.06 -0.13 -0.04 6.85 6.61 3ilsA1 HIS 1932 H 0.31 0.38 0.19 -0.55 8.41 8.74 3ilsA1 HIS 1932 HA 0.07 0.09 0.88 -0.75 4.63 4.91 3ilsA1 HIS 1932 HB2 0.04 0.21 0.13 -0.04 3.26 3.60 3ilsA1 HIS 1932 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.14 3ilsA1 HIS 1932 HD2 0.00 0.05 -0.08 -0.04 6.97 6.90 3ilsA1 HIS 1932 HE1 0.09 0.05 -0.12 -0.04 7.75 7.73 3ilsA1 LEU 1933 H 0.08 0.63 0.28 -0.55 8.37 8.81 3ilsA1 LEU 1933 HA 0.11 0.27 1.04 -0.75 4.35 5.02 3ilsA1 LEU 1933 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 3ilsA1 LEU 1933 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 3ilsA1 LEU 1933 HG 0.06 -0.11 -0.29 -0.04 1.64 1.26 3ilsA1 LEU 1933 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.80 3ilsA1 LEU 1933 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 3ilsA1 GLY 1934 H -0.00 0.50 0.40 -0.55 8.43 8.78 3ilsA1 GLY 1934 HA2 -0.04 0.13 0.64 -0.51 4.01 4.22 3ilsA1 GLY 1934 HA3 -0.08 -0.00 0.35 -0.51 4.01 3.77 3ilsA1 GLY 1935 H -0.03 0.55 0.31 -0.55 8.43 8.71 3ilsA1 GLY 1935 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 3ilsA1 GLY 1935 HA3 0.10 0.18 -0.04 -0.51 4.01 3.75 3ilsA1 TRP 1936 H 0.59 0.25 0.10 -0.55 7.97 8.36 3ilsA1 TRP 1936 HA 0.11 0.31 0.98 -0.75 4.62 5.26 3ilsA1 TRP 1936 HB2 0.24 0.06 -0.00 -0.04 3.23 3.49 3ilsA1 TRP 1936 HB3 0.25 -0.06 0.13 -0.04 3.23 3.50 3ilsA1 TRP 1936 HD1 0.03 0.36 0.12 -0.04 7.22 7.68 3ilsA1 TRP 1936 HE1 -0.78 0.14 0.11 -0.04 10.20 9.63 3ilsA1 TRP 1936 HE3 -0.13 -0.04 -0.01 -0.04 7.59 7.37 3ilsA1 TRP 1936 HZ2 -0.39 0.03 0.06 -0.04 7.44 7.10 3ilsA1 TRP 1936 HZ3 0.06 -0.02 0.00 -0.04 7.13 7.14 3ilsA1 TRP 1936 HH2 0.37 0.02 0.06 -0.04 7.19 7.60 3ilsA1 SER 1937 H 0.32 0.70 0.22 -0.55 8.46 9.16 3ilsA1 SER 1937 HA 0.21 0.27 0.45 -0.75 4.49 4.67 3ilsA1 SER 1937 HB2 -0.56 0.10 0.02 -0.04 3.95 3.47 3ilsA1 SER 1937 HB3 -0.27 -0.15 0.32 -0.04 3.93 3.79 3ilsA1 SER 1938 H -0.04 0.06 0.30 -0.55 8.46 8.24 3ilsA1 SER 1938 HA -0.16 0.10 0.39 -0.75 4.49 4.07 3ilsA1 SER 1938 HB2 -0.29 0.11 0.05 -0.04 3.95 3.78 3ilsA1 SER 1938 HB3 -0.08 0.03 0.14 -0.04 3.93 3.98 3ilsA1 GLY 1939 H 0.06 0.42 -0.51 -0.55 8.43 7.85 3ilsA1 GLY 1939 HA2 0.30 0.17 0.33 -0.51 4.01 4.30 3ilsA1 GLY 1939 HA3 0.22 0.10 -0.07 -0.51 4.01 3.75 3ilsA1 GLY 1940 H 0.12 0.39 -0.72 -0.55 8.43 7.68 3ilsA1 GLY 1940 HA2 0.08 0.10 0.32 -0.51 4.01 4.00 3ilsA1 GLY 1940 HA3 0.11 0.08 0.08 -0.51 4.01 3.77 3ilsA1 ALA 1941 H 0.05 0.27 -0.32 -0.55 8.40 7.85 3ilsA1 ALA 1941 HA 0.21 0.09 0.38 -0.75 4.34 4.26 3ilsA1 ALA 1941 HB3 -0.20 0.04 -0.00 -0.04 1.41 1.21 3ilsA1 PHE 1942 H -0.01 0.43 -0.28 -0.55 8.34 7.93 3ilsA1 PHE 1942 HA 0.07 0.00 0.34 -0.75 4.62 4.28 3ilsA1 PHE 1942 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 3ilsA1 PHE 1942 HB3 0.06 -0.03 -0.06 -0.04 3.06 2.99 3ilsA1 PHE 1942 HD2 0.10 0.03 -0.08 -0.04 7.28 7.29 3ilsA1 PHE 1942 HE2 0.11 -0.04 -0.10 -0.04 7.38 7.30 3ilsA1 PHE 1942 HZ 0.08 -0.00 -0.06 -0.04 7.32 7.29 3ilsA1 ALA 1943 H 0.18 0.39 -0.56 -0.55 8.40 7.87 3ilsA1 ALA 1943 HA 0.07 0.02 0.37 -0.75 4.34 4.05 3ilsA1 ALA 1943 HB3 0.06 0.07 -0.08 -0.04 1.41 1.43 3ilsA1 TYR 1944 H 0.31 0.41 -0.28 -0.55 8.29 8.18 3ilsA1 TYR 1944 HA 0.14 0.05 0.45 -0.75 4.56 4.44 3ilsA1 TYR 1944 HB2 0.50 0.01 0.05 -0.04 3.06 3.57 3ilsA1 TYR 1944 HB3 0.21 0.09 0.12 -0.04 2.98 3.36 3ilsA1 TYR 1944 HD2 0.18 -0.01 -0.09 -0.04 7.15 7.19 3ilsA1 TYR 1944 HE2 0.12 0.05 -0.04 -0.04 6.85 6.95 3ilsA1 VAL 1945 H 0.19 0.50 -0.14 -0.55 8.24 8.23 3ilsA1 VAL 1945 HA 0.02 0.05 0.30 -0.75 4.13 3.75 3ilsA1 VAL 1945 HB 0.19 0.04 0.06 -0.04 2.12 2.37 3ilsA1 VAL 1945 HG13 0.24 -0.01 -0.05 -0.04 0.97 1.11 3ilsA1 VAL 1945 HG23 -0.13 0.08 -0.02 -0.04 0.95 0.84 3ilsA1 VAL 1946 H 0.09 0.60 -0.31 -0.55 8.24 8.07 3ilsA1 VAL 1946 HA 0.02 -0.02 0.35 -0.75 4.13 3.73 3ilsA1 VAL 1946 HB 0.01 0.15 0.14 -0.04 2.12 2.39 3ilsA1 VAL 1946 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.65 3ilsA1 VAL 1946 HG23 0.11 0.03 0.01 -0.04 0.95 1.05 3ilsA1 ALA 1947 H -0.06 0.42 -0.31 -0.55 8.40 7.90 3ilsA1 ALA 1947 HA -0.09 -0.01 0.36 -0.75 4.34 3.84 3ilsA1 ALA 1947 HB3 -0.11 0.06 0.08 -0.04 1.41 1.40 3ilsA1 GLU 1948 H -0.23 0.48 -0.24 -0.55 8.60 8.06 3ilsA1 GLU 1948 HA -0.15 -0.01 0.35 -0.75 4.29 3.72 3ilsA1 GLU 1948 HB2 -0.05 0.22 0.20 -0.04 2.09 2.42 3ilsA1 GLU 1948 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 3ilsA1 GLU 1948 HG2 -0.28 -0.00 -0.05 -0.04 2.34 1.96 3ilsA1 GLU 1948 HG3 -0.66 0.13 -0.06 -0.04 2.34 1.71 3ilsA1 ALA 1949 H -0.04 0.45 -0.20 -0.55 8.40 8.06 3ilsA1 ALA 1949 HA -0.01 0.01 0.37 -0.75 4.34 3.95 3ilsA1 ALA 1949 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3ilsA1 LEU 1950 H -0.09 0.59 -0.07 -0.55 8.37 8.25 3ilsA1 LEU 1950 HA -0.09 0.02 0.38 -0.75 4.35 3.90 3ilsA1 LEU 1950 HB2 -0.13 0.06 0.04 -0.04 1.64 1.57 3ilsA1 LEU 1950 HB3 -0.15 -0.05 -0.10 -0.04 1.64 1.30 3ilsA1 LEU 1950 HG -0.21 0.15 0.03 -0.04 1.64 1.56 3ilsA1 LEU 1950 HD13 -0.54 -0.02 -0.12 -0.04 0.93 0.21 3ilsA1 LEU 1950 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 3ilsA1 VAL 1951 H -0.05 0.73 -0.18 -0.55 8.24 8.20 3ilsA1 VAL 1951 HA 0.01 0.30 0.49 -0.75 4.13 4.17 3ilsA1 VAL 1951 HB -0.02 0.07 0.10 -0.04 2.12 2.23 3ilsA1 VAL 1951 HG13 0.05 -0.06 -0.32 -0.04 0.97 0.60 3ilsA1 VAL 1951 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 3ilsA1 ASN 1952 H 0.00 0.52 -0.20 -0.55 8.53 8.31 3ilsA1 ASN 1952 HA 0.05 0.05 0.53 -0.75 4.76 4.64 3ilsA1 ASN 1952 HB2 0.02 0.11 0.16 -0.04 2.88 3.12 3ilsA1 ASN 1952 HB3 0.03 -0.10 0.10 -0.04 2.79 2.78 3ilsA1 ASN 1952 HD21 0.11 -0.10 -0.04 -0.04 7.03 6.95 3ilsA1 ASN 1952 HD22 0.04 -0.07 -0.12 -0.04 7.74 7.54 3ilsA1 GLN 1953 H -0.01 0.31 -0.42 -0.55 8.47 7.80 3ilsA1 GLN 1953 HA -0.00 0.08 0.68 -0.75 4.36 4.37 3ilsA1 GLN 1953 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 3ilsA1 GLN 1953 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.06 3ilsA1 GLN 1953 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.25 3ilsA1 GLN 1953 HG3 -0.03 0.41 0.03 -0.04 2.39 2.75 3ilsA1 GLN 1953 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 3ilsA1 GLN 1953 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 3ilsA1 GLY 1954 H 0.01 0.39 -0.51 -0.55 8.43 7.78 3ilsA1 GLY 1954 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 3ilsA1 GLY 1954 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 3ilsA1 GLU 1955 H 0.02 0.48 -0.00 -0.55 8.60 8.55 3ilsA1 GLU 1955 HA 0.04 0.09 0.74 -0.75 4.29 4.41 3ilsA1 GLU 1955 HB2 0.05 0.05 -0.08 -0.04 2.09 2.06 3ilsA1 GLU 1955 HB3 0.21 -0.07 0.04 -0.04 1.99 2.13 3ilsA1 GLU 1955 HG2 0.04 0.05 -0.12 -0.04 2.34 2.26 3ilsA1 GLU 1955 HG3 0.12 -0.01 -0.02 -0.04 2.34 2.38 3ilsA1 GLU 1956 H 0.01 0.08 0.17 -0.55 8.60 8.31 3ilsA1 GLU 1956 HA 0.04 0.23 0.83 -0.75 4.29 4.63 3ilsA1 GLU 1956 HB2 -0.14 -0.06 0.11 -0.04 2.09 1.95 3ilsA1 GLU 1956 HB3 0.05 0.04 -0.03 -0.04 1.99 2.00 3ilsA1 GLU 1956 HG2 0.08 0.04 -0.05 -0.04 2.34 2.36 3ilsA1 GLU 1956 HG3 0.03 0.03 -0.07 -0.04 2.34 2.28 3ilsA1 VAL 1957 H 0.07 0.33 0.08 -0.55 8.24 8.16 3ilsA1 VAL 1957 HA -0.04 0.10 0.92 -0.75 4.13 4.35 3ilsA1 VAL 1957 HB 0.02 0.03 0.11 -0.04 2.12 2.24 3ilsA1 VAL 1957 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 3ilsA1 VAL 1957 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.70 3ilsA1 HIS 1958 H -0.21 0.49 0.23 -0.55 8.41 8.38 3ilsA1 HIS 1958 HA -0.03 0.20 0.82 -0.75 4.63 4.86 3ilsA1 HIS 1958 HB2 -0.16 0.06 0.05 -0.04 3.26 3.17 3ilsA1 HIS 1958 HB3 0.04 0.02 0.10 -0.04 3.20 3.32 3ilsA1 HIS 1958 HD2 0.04 0.04 -0.02 -0.04 6.97 6.99 3ilsA1 HIS 1958 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 3ilsA1 SER 1959 H 0.02 0.25 0.16 -0.55 8.46 8.34 3ilsA1 SER 1959 HA 0.05 0.24 0.86 -0.75 4.49 4.89 3ilsA1 SER 1959 HB2 0.30 -0.15 0.06 -0.04 3.95 4.11 3ilsA1 SER 1959 HB3 0.09 0.03 -0.04 -0.04 3.93 3.97 3ilsA1 LEU 1960 H -0.03 0.54 0.05 -0.55 8.37 8.39 3ilsA1 LEU 1960 HA -0.00 0.27 0.81 -0.75 4.35 4.67 3ilsA1 LEU 1960 HB2 0.03 0.04 -0.23 -0.04 1.64 1.44 3ilsA1 LEU 1960 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 3ilsA1 LEU 1960 HG -0.13 -0.04 -0.31 -0.04 1.64 1.12 3ilsA1 LEU 1960 HD13 0.06 0.01 -0.22 -0.04 0.93 0.74 3ilsA1 LEU 1960 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.91 3ilsA1 ILE 1961 H -0.06 0.59 0.34 -0.55 8.25 8.58 3ilsA1 ILE 1961 HA -0.14 0.21 1.07 -0.75 4.18 4.57 3ilsA1 ILE 1961 HB -0.08 -0.11 0.17 -0.04 1.89 1.83 3ilsA1 ILE 1961 HG12 -0.04 0.09 -0.18 -0.04 1.49 1.32 3ilsA1 ILE 1961 HG13 -0.06 -0.02 -0.14 -0.04 1.21 0.95 3ilsA1 ILE 1961 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.58 3ilsA1 ILE 1961 HD13 -0.06 0.04 -0.19 -0.04 0.88 0.63 3ilsA1 ILE 1962 H -0.29 0.92 0.37 -0.55 8.25 8.71 3ilsA1 ILE 1962 HA -0.17 0.19 1.04 -0.75 4.18 4.48 3ilsA1 ILE 1962 HB -0.76 -0.01 0.20 -0.04 1.89 1.28 3ilsA1 ILE 1962 HG12 -0.64 0.03 -0.22 -0.04 1.49 0.62 3ilsA1 ILE 1962 HG13 -2.02 0.00 -0.12 -0.04 1.21 -0.96 3ilsA1 ILE 1962 HG23 -0.38 -0.03 -0.18 -0.04 0.93 0.31 3ilsA1 ILE 1962 HD13 -0.26 0.01 -0.19 -0.04 0.88 0.39 3ilsA1 ILE 1963 H 0.05 0.63 0.30 -0.55 8.25 8.69 3ilsA1 ILE 1963 HA -0.02 0.10 0.98 -0.75 4.18 4.48 3ilsA1 ILE 1963 HB 0.32 -0.14 0.18 -0.04 1.89 2.22 3ilsA1 ILE 1963 HG12 -0.03 0.04 -0.19 -0.04 1.49 1.26 3ilsA1 ILE 1963 HG13 0.01 0.02 -0.31 -0.04 1.21 0.88 3ilsA1 ILE 1963 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.69 3ilsA1 ILE 1963 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 3ilsA1 ASP 1964 H 0.03 0.65 0.32 -0.55 8.40 8.85 3ilsA1 ASP 1964 HA 0.42 0.07 0.48 -0.75 4.63 4.84 3ilsA1 ASP 1964 HB2 0.35 0.02 0.04 -0.04 2.71 3.08 3ilsA1 ASP 1964 HB3 0.59 0.01 0.16 -0.04 2.70 3.42 3ilsA1 ALA 1965 H 0.23 0.27 -0.05 -0.55 8.40 8.30 3ilsA1 ALA 1965 HA -0.16 0.08 0.66 -0.75 4.34 4.16 3ilsA1 ALA 1965 HB3 0.15 -0.01 -0.09 -0.04 1.41 1.42 3ilsA1 PRO 1966 HA 0.22 0.10 0.53 -0.51 4.44 4.78 3ilsA1 PRO 1966 HB2 -0.24 0.11 0.04 -0.04 2.28 2.15 3ilsA1 PRO 1966 HB3 -0.21 -0.04 0.08 -0.04 2.02 1.81 3ilsA1 PRO 1966 HG2 -0.40 0.18 -0.08 -0.04 2.03 1.69 3ilsA1 PRO 1966 HG3 -0.66 -0.08 0.03 -0.04 2.03 1.28 3ilsA1 PRO 1966 HD2 -0.81 0.06 0.16 -0.04 3.68 3.04 3ilsA1 PRO 1966 HD3 -1.71 0.07 0.09 -0.04 3.65 2.07 3ilsA1 ILE 1967 H -0.60 0.07 0.08 -0.55 8.25 7.25 3ilsA1 ILE 1967 HA -1.79 0.06 0.23 -0.75 4.18 1.93 3ilsA1 ILE 1967 HB -0.81 0.09 -0.01 -0.04 1.89 1.12 3ilsA1 ILE 1967 HG12 -0.41 -0.09 0.02 -0.04 1.49 0.97 3ilsA1 ILE 1967 HG13 -0.35 0.12 -0.26 -0.04 1.21 0.68 3ilsA1 ILE 1967 HG23 -1.33 0.02 -0.20 -0.04 0.93 -0.62 3ilsA1 ILE 1967 HD13 -0.27 -0.01 -0.07 -0.04 0.88 0.49 3ilsA1 PRO 1968 HA -0.28 -0.01 0.37 -0.51 4.44 4.01 3ilsA1 PRO 1968 HB2 -0.12 0.00 -0.01 -0.04 2.28 2.12 3ilsA1 PRO 1968 HB3 -0.67 0.01 0.00 -0.04 2.02 1.32 3ilsA1 PRO 1968 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 3ilsA1 PRO 1968 HG3 -0.08 -0.00 0.13 -0.04 2.03 2.03 3ilsA1 PRO 1968 HD2 -0.64 0.10 0.12 -0.04 3.68 3.22 3ilsA1 PRO 1968 HD3 -0.95 0.10 0.14 -0.04 3.65 2.90 3ilsA1 GLN 1969 H -0.17 0.21 0.14 -0.55 8.47 8.11 3ilsA1 GLN 1969 HA 0.09 0.02 0.51 -0.75 4.36 4.22 3ilsA1 GLN 1969 HB2 -0.06 -0.02 0.07 -0.04 2.15 2.09 3ilsA1 GLN 1969 HB3 -0.12 0.16 -0.47 -0.04 2.02 1.56 3ilsA1 GLN 1969 HG2 -0.16 -0.07 -0.11 -0.04 2.40 2.03 3ilsA1 GLN 1969 HG3 -0.09 0.22 -0.38 -0.04 2.39 2.10 3ilsA1 GLN 1969 HE21 -0.19 -0.16 -0.08 -0.04 6.97 6.50 3ilsA1 GLN 1969 HE22 -0.23 0.58 -0.18 -0.04 7.69 7.83 3ilsA1 ALA 1970 H 0.02 0.17 0.13 -0.55 8.40 8.18 3ilsA1 ALA 1970 HA -0.02 0.08 0.58 -0.75 4.34 4.24 3ilsA1 ALA 1970 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3ilsA1 MET 1971 H -0.00 0.24 0.15 -0.55 8.47 8.31 3ilsA1 MET 1971 HA -0.01 0.19 1.02 -0.75 4.52 4.96 3ilsA1 MET 1971 HB2 0.04 -0.03 0.01 -0.04 2.15 2.13 3ilsA1 MET 1971 HB3 0.07 -0.00 0.02 -0.04 2.03 2.08 3ilsA1 MET 1971 HG2 -0.08 0.06 -0.18 -0.04 2.63 2.40 3ilsA1 MET 1971 HG3 -0.06 0.16 -0.17 -0.04 2.56 2.45 3ilsA1 MET 1971 HE3 -0.22 -0.00 -0.03 -0.04 2.10 1.80 3ilsA1 GLU 1972 H 0.07 0.12 0.14 -0.55 8.60 8.38 3ilsA1 GLU 1972 HA 0.03 0.07 0.46 -0.75 4.29 4.10 3ilsA1 GLU 1972 HB2 0.04 0.02 0.09 -0.04 2.09 2.19 3ilsA1 GLU 1972 HB3 0.09 0.00 -0.01 -0.04 1.99 2.03 3ilsA1 GLU 1972 HG2 0.01 0.12 -0.00 -0.04 2.34 2.42 3ilsA1 GLU 1972 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 3ilsA1 GLN 1973 H 0.03 0.10 0.15 -0.55 8.47 8.21 3ilsA1 GLN 1973 HA 0.08 0.05 0.32 -0.75 4.36 4.06 3ilsA1 GLN 1973 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 3ilsA1 GLN 1973 HB3 0.07 0.07 -0.03 -0.04 2.02 2.09 3ilsA1 GLN 1973 HG2 0.05 0.05 0.03 -0.04 2.40 2.49 3ilsA1 GLN 1973 HG3 0.05 0.01 0.04 -0.04 2.39 2.44 3ilsA1 GLN 1973 HE21 0.07 0.41 0.21 -0.04 6.97 7.62 3ilsA1 GLN 1973 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 3ilsA1 LEU 1974 H 0.03 0.10 0.16 -0.55 8.37 8.11 3ilsA1 LEU 1974 HA -0.29 0.19 0.79 -0.75 4.35 4.28 3ilsA1 LEU 1974 HB2 -0.29 -0.05 0.11 -0.04 1.64 1.37 3ilsA1 LEU 1974 HB3 -0.66 -0.00 0.01 -0.04 1.64 0.95 3ilsA1 LEU 1974 HG -0.60 0.06 -0.01 -0.04 1.64 1.05 3ilsA1 LEU 1974 HD13 -0.56 -0.02 -0.01 -0.04 0.93 0.29 3ilsA1 LEU 1974 HD23 -1.20 0.00 -0.02 -0.04 0.89 -0.36 3ilsA1 PRO 1975 HA 0.04 0.13 0.41 -0.51 4.44 4.51 3ilsA1 PRO 1975 HB2 0.01 -0.12 0.06 -0.04 2.28 2.19 3ilsA1 PRO 1975 HB3 -0.01 0.14 0.10 -0.04 2.02 2.21 3ilsA1 PRO 1975 HG2 -0.00 -0.19 0.09 -0.04 2.03 1.89 3ilsA1 PRO 1975 HG3 -0.05 0.15 0.08 -0.04 2.03 2.17 3ilsA1 PRO 1975 HD2 -0.25 0.05 0.21 -0.04 3.68 3.65 3ilsA1 PRO 1975 HD3 -0.14 0.29 0.18 -0.04 3.65 3.94 3ilsA1 ARG 1976 H 0.09 0.21 0.18 -0.55 8.46 8.39 3ilsA1 ARG 1976 HA 0.26 0.06 0.39 -0.75 4.34 4.29 3ilsA1 ARG 1976 HB2 0.11 0.08 0.13 -0.04 1.90 2.18 3ilsA1 ARG 1976 HB3 0.07 -0.02 0.17 -0.04 1.80 1.99 3ilsA1 ARG 1976 HG2 0.06 0.01 -0.18 -0.04 1.67 1.53 3ilsA1 ARG 1976 HG3 0.10 -0.05 -0.07 -0.04 1.67 1.61 3ilsA1 ARG 1976 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 3ilsA1 ARG 1976 HD3 0.07 0.02 0.01 -0.04 3.22 3.28 3ilsA1 ALA 1977 H 0.05 0.11 -0.24 -0.55 8.40 7.77 3ilsA1 ALA 1977 HA 0.04 0.07 0.32 -0.75 4.34 4.00 3ilsA1 ALA 1977 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 3ilsA1 PHE 1978 H 0.09 0.35 -0.37 -0.55 8.34 7.86 3ilsA1 PHE 1978 HA -0.10 0.09 0.46 -0.75 4.62 4.32 3ilsA1 PHE 1978 HB2 -0.21 0.01 0.11 -0.04 3.15 3.02 3ilsA1 PHE 1978 HB3 -0.43 0.11 0.07 -0.04 3.06 2.77 3ilsA1 PHE 1978 HD2 -0.45 0.02 -0.08 -0.04 7.28 6.74 3ilsA1 PHE 1978 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.27 3ilsA1 PHE 1978 HZ -0.03 -0.01 0.06 -0.04 7.32 7.30 3ilsA1 TYR 1979 H 0.04 0.36 -0.06 -0.55 8.29 8.08 3ilsA1 TYR 1979 HA -0.13 0.01 0.45 -0.75 4.56 4.13 3ilsA1 TYR 1979 HB2 0.06 0.12 0.14 -0.04 3.06 3.34 3ilsA1 TYR 1979 HB3 0.14 -0.04 0.03 -0.04 2.98 3.06 3ilsA1 TYR 1979 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.14 3ilsA1 TYR 1979 HE2 0.16 0.04 -0.03 -0.04 6.85 6.97 3ilsA1 GLU 1980 H 0.07 0.57 -0.16 -0.55 8.60 8.54 3ilsA1 GLU 1980 HA -0.00 0.03 0.47 -0.75 4.29 4.04 3ilsA1 GLU 1980 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 3ilsA1 GLU 1980 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 3ilsA1 GLU 1980 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 3ilsA1 GLU 1980 HG3 0.09 0.16 -0.02 -0.04 2.34 2.53 3ilsA1 HIS 1981 H -0.07 0.35 -0.43 -0.55 8.41 7.71 3ilsA1 HIS 1981 HA -0.17 0.07 0.50 -0.75 4.63 4.28 3ilsA1 HIS 1981 HB2 -0.18 0.06 0.14 -0.04 3.26 3.25 3ilsA1 HIS 1981 HB3 -0.41 0.18 0.22 -0.04 3.20 3.14 3ilsA1 HIS 1981 HD2 -0.36 -0.05 -0.18 -0.04 6.97 6.33 3ilsA1 HIS 1981 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.62 3ilsA1 CYS 1982 H -0.42 0.43 -0.06 -0.55 8.50 7.90 3ilsA1 CYS 1982 HA -0.52 0.05 0.42 -0.75 4.58 3.78 3ilsA1 CYS 1982 HB2 -0.79 0.15 0.17 -0.04 2.97 2.46 3ilsA1 CYS 1982 HB3 -1.05 -0.10 -0.01 -0.04 2.97 1.78 3ilsA1 ASN 1983 H -0.53 0.49 -0.28 -0.55 8.53 7.65 3ilsA1 ASN 1983 HA -0.54 -0.15 0.46 -0.75 4.76 3.78 3ilsA1 ASN 1983 HB2 -0.25 -0.04 0.11 -0.04 2.88 2.66 3ilsA1 ASN 1983 HB3 -0.15 0.16 0.13 -0.04 2.79 2.89 3ilsA1 ASN 1983 HD21 0.01 0.41 0.00 -0.04 7.03 7.40 3ilsA1 ASN 1983 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.61 3ilsA1 SER 1984 H -0.28 0.35 -0.27 -0.55 8.46 7.72 3ilsA1 SER 1984 HA -0.13 0.20 0.49 -0.75 4.49 4.30 3ilsA1 SER 1984 HB2 -0.12 -0.03 0.13 -0.04 3.95 3.89 3ilsA1 SER 1984 HB3 -0.13 0.04 0.18 -0.04 3.93 3.98 3ilsA1 ILE 1985 H -0.33 0.18 -0.61 -0.55 8.25 6.94 3ilsA1 ILE 1985 HA -0.16 0.17 0.67 -0.75 4.18 4.11 3ilsA1 ILE 1985 HB -0.27 0.00 0.07 -0.04 1.89 1.66 3ilsA1 ILE 1985 HG12 -0.27 0.00 -0.04 -0.04 1.49 1.14 3ilsA1 ILE 1985 HG13 -0.55 0.25 0.03 -0.04 1.21 0.90 3ilsA1 ILE 1985 HG23 -0.10 -0.02 0.06 -0.04 0.93 0.83 3ilsA1 ILE 1985 HD13 -0.27 -0.05 -0.01 -0.04 0.88 0.51 3ilsA1 GLY 1986 H -0.20 0.31 -0.35 -0.55 8.43 7.64 3ilsA1 GLY 1986 HA2 -0.07 -0.01 0.07 -0.51 4.01 3.49 3ilsA1 GLY 1986 HA3 -0.06 0.20 0.32 -0.51 4.01 3.97 3ilsA1 LEU 1987 H -0.30 0.51 0.00 -0.55 8.37 8.03 3ilsA1 LEU 1987 HA -0.01 0.13 0.39 -0.75 4.35 4.10 3ilsA1 LEU 1987 HB2 -0.68 0.05 -0.01 -0.04 1.64 0.97 3ilsA1 LEU 1987 HB3 -0.44 -0.12 0.08 -0.04 1.64 1.12 3ilsA1 LEU 1987 HG -0.19 0.13 -0.07 -0.04 1.64 1.46 3ilsA1 LEU 1987 HD13 -0.12 -0.04 0.05 -0.04 0.93 0.79 3ilsA1 LEU 1987 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 3ilsA1 PHE 1988 H -0.06 0.17 -0.46 -0.55 8.34 7.44 3ilsA1 PHE 1988 HA 0.09 0.12 0.76 -0.75 4.62 4.83 3ilsA1 PHE 1988 HB2 -0.03 0.08 0.02 -0.04 3.15 3.17 3ilsA1 PHE 1988 HB3 0.05 -0.03 0.14 -0.04 3.06 3.17 3ilsA1 PHE 1988 HD2 -0.05 0.08 -0.08 -0.04 7.28 7.19 3ilsA1 PHE 1988 HE2 -0.21 -0.01 -0.06 -0.04 7.38 7.06 3ilsA1 PHE 1988 HZ -0.37 -0.05 -0.00 -0.04 7.32 6.85 3ilsA1 ALA 1989 H 0.14 0.29 -0.45 -0.55 8.40 7.83 3ilsA1 ALA 1989 HA 0.10 0.10 0.11 -0.75 4.34 3.89 3ilsA1 ALA 1989 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 3ilsA1 THR 1990 H 0.24 -0.01 -0.49 -0.55 8.28 7.47 3ilsA1 THR 1990 HA 0.12 0.17 0.44 -0.75 4.39 4.36 3ilsA1 THR 1990 HB 0.13 0.12 0.09 -0.04 4.32 4.62 3ilsA1 THR 1990 HG23 0.31 -0.01 -0.03 -0.04 1.22 1.46 3ilsA1 GLN 1991 H 0.22 0.13 -0.33 -0.55 8.47 7.94 3ilsA1 GLN 1991 HA 0.12 -0.02 0.40 -0.75 4.36 4.11 3ilsA1 GLN 1991 HB2 0.08 0.12 0.10 -0.04 2.15 2.41 3ilsA1 GLN 1991 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 3ilsA1 GLN 1991 HG2 0.23 -0.03 0.06 -0.04 2.40 2.62 3ilsA1 GLN 1991 HG3 -0.12 -0.03 0.03 -0.04 2.39 2.23 3ilsA1 GLN 1991 HE21 0.25 -0.06 -0.05 -0.04 6.97 7.06 3ilsA1 GLN 1991 HE22 0.47 0.05 -0.04 -0.04 7.69 8.14 3ilsA1 PRO 1992 HA 0.06 0.18 0.34 -0.51 4.44 4.51 3ilsA1 PRO 1992 HB2 0.11 -0.12 0.13 -0.04 2.28 2.36 3ilsA1 PRO 1992 HB3 0.07 0.06 0.04 -0.04 2.02 2.16 3ilsA1 PRO 1992 HG2 0.26 -0.10 0.04 -0.04 2.03 2.18 3ilsA1 PRO 1992 HG3 0.21 0.13 0.02 -0.04 2.03 2.35 3ilsA1 PRO 1992 HD2 0.11 -0.04 0.17 -0.04 3.68 3.87 3ilsA1 PRO 1992 HD3 0.14 0.41 0.17 -0.04 3.65 4.33 3ilsA1 GLY 1993 H 0.12 0.02 -0.05 -0.55 8.43 7.97 3ilsA1 GLY 1993 HA2 0.07 0.10 0.37 -0.51 4.01 4.04 3ilsA1 GLY 1993 HA3 0.11 -0.09 0.29 -0.51 4.01 3.82 3ilsA1 ALA 1994 H 0.07 0.03 -0.52 -0.55 8.40 7.44 3ilsA1 ALA 1994 HA 0.04 0.03 0.44 -0.75 4.34 4.10 3ilsA1 ALA 1994 HB3 0.12 0.05 0.03 -0.04 1.41 1.57 3ilsA1 SER 1995 H 0.07 0.07 0.06 -0.55 8.46 8.11 3ilsA1 SER 1995 HA 0.03 0.25 0.58 -0.75 4.49 4.59 3ilsA1 SER 1995 HB2 0.01 0.13 0.07 -0.04 3.95 4.12 3ilsA1 SER 1995 HB3 0.02 0.11 0.16 -0.04 3.93 4.19 3ilsA1 PRO 1996 HA 0.04 0.08 0.49 -0.51 4.44 4.55 3ilsA1 PRO 1996 HB2 0.02 0.00 0.09 -0.04 2.28 2.35 3ilsA1 PRO 1996 HB3 0.03 0.15 0.15 -0.04 2.02 2.30 3ilsA1 PRO 1996 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 3ilsA1 PRO 1996 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3ilsA1 PRO 1996 HD2 0.02 -0.01 0.26 -0.04 3.68 3.90 3ilsA1 PRO 1996 HD3 0.03 0.39 0.25 -0.04 3.65 4.27 3ilsA1 ASP 1997 H 0.00 -0.11 -0.33 -0.55 8.40 7.42 3ilsA1 ASP 1997 HA -0.01 0.31 0.91 -0.75 4.63 5.09 3ilsA1 ASP 1997 HB2 -0.01 0.06 0.11 -0.04 2.71 2.82 3ilsA1 ASP 1997 HB3 -0.00 0.04 -0.09 -0.04 2.70 2.61 3ilsA1 GLY 1998 H -0.01 0.04 -0.13 -0.55 8.43 7.79 3ilsA1 GLY 1998 HA2 -0.04 0.04 0.36 -0.51 4.01 3.87 3ilsA1 GLY 1998 HA3 -0.07 0.22 0.41 -0.51 4.01 4.06 3ilsA1 SER 1999 H -0.02 -0.09 -0.23 -0.55 8.46 7.58 3ilsA1 SER 1999 HA -0.02 0.19 0.50 -0.75 4.49 4.41 3ilsA1 SER 1999 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 3ilsA1 SER 1999 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 3ilsA1 THR 2000 H -0.01 -0.00 -0.17 -0.55 8.28 7.55 3ilsA1 THR 2000 HA -0.01 0.23 0.94 -0.75 4.39 4.79 3ilsA1 THR 2000 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 3ilsA1 THR 2000 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 3ilsA1 GLU 2001 H -0.00 0.08 0.11 -0.55 8.60 8.24 3ilsA1 GLU 2001 HA 0.00 0.08 0.41 -0.75 4.29 4.03 3ilsA1 GLU 2001 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 3ilsA1 GLU 2001 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 3ilsA1 GLU 2001 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 3ilsA1 GLU 2001 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 3ilsA1 PRO 2002 HA 0.02 0.11 0.53 -0.51 4.44 4.59 3ilsA1 PRO 2002 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 3ilsA1 PRO 2002 HB3 0.20 -0.01 0.11 -0.04 2.02 2.28 3ilsA1 PRO 2002 HG2 0.02 0.05 -0.06 -0.04 2.03 2.00 3ilsA1 PRO 2002 HG3 0.12 -0.02 0.03 -0.04 2.03 2.12 3ilsA1 PRO 2002 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 3ilsA1 PRO 2002 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 3ilsA1 PRO 2003 HA -0.23 0.11 0.45 -0.51 4.44 4.26 3ilsA1 PRO 2003 HB2 -0.91 -0.11 0.05 -0.04 2.28 1.26 3ilsA1 PRO 2003 HB3 -0.72 0.08 0.09 -0.04 2.02 1.42 3ilsA1 PRO 2003 HG2 -0.04 -0.12 -0.13 -0.04 2.03 1.69 3ilsA1 PRO 2003 HG3 -0.09 0.29 -0.10 -0.04 2.03 2.09 3ilsA1 PRO 2003 HD2 -0.08 -0.01 0.10 -0.04 3.68 3.65 3ilsA1 PRO 2003 HD3 -0.03 0.19 -0.02 -0.04 3.65 3.75 3ilsA1 SER 2004 H -0.23 0.18 0.17 -0.55 8.46 8.03 3ilsA1 SER 2004 HA -0.07 0.10 0.33 -0.75 4.49 4.09 3ilsA1 SER 2004 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 3ilsA1 SER 2004 HB3 -0.04 0.04 0.15 -0.04 3.93 4.04 3ilsA1 TYR 2005 H -0.70 0.04 -0.32 -0.55 8.29 6.76 3ilsA1 TYR 2005 HA 0.06 0.13 0.62 -0.75 4.56 4.61 3ilsA1 TYR 2005 HB2 0.06 0.10 0.05 -0.04 3.06 3.23 3ilsA1 TYR 2005 HB3 0.05 0.07 -0.01 -0.04 2.98 3.05 3ilsA1 TYR 2005 HD2 0.01 0.09 -0.20 -0.04 7.15 7.01 3ilsA1 TYR 2005 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 3ilsA1 LEU 2006 H -0.20 0.41 -0.23 -0.55 8.37 7.81 3ilsA1 LEU 2006 HA 0.23 0.16 0.45 -0.75 4.35 4.44 3ilsA1 LEU 2006 HB2 -0.09 -0.01 0.12 -0.04 1.64 1.63 3ilsA1 LEU 2006 HB3 -0.08 -0.03 0.14 -0.04 1.64 1.63 3ilsA1 LEU 2006 HG -0.13 -0.03 -0.18 -0.04 1.64 1.26 3ilsA1 LEU 2006 HD13 0.07 0.00 0.07 -0.04 0.93 1.03 3ilsA1 LEU 2006 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.54 3ilsA1 ILE 2007 H 0.01 0.22 0.00 -0.55 8.25 7.92 3ilsA1 ILE 2007 HA -0.13 0.00 0.42 -0.75 4.18 3.72 3ilsA1 ILE 2007 HB 0.05 0.11 0.07 -0.04 1.89 2.07 3ilsA1 ILE 2007 HG12 -0.03 -0.04 0.00 -0.04 1.49 1.38 3ilsA1 ILE 2007 HG13 0.02 0.00 0.04 -0.04 1.21 1.23 3ilsA1 ILE 2007 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.88 3ilsA1 ILE 2007 HD13 0.16 0.02 -0.07 -0.04 0.88 0.95 3ilsA1 PRO 2008 HA 0.09 0.02 0.48 -0.51 4.44 4.52 3ilsA1 PRO 2008 HB2 0.13 0.10 -0.01 -0.04 2.28 2.46 3ilsA1 PRO 2008 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 3ilsA1 PRO 2008 HG2 0.08 0.22 0.10 -0.04 2.03 2.38 3ilsA1 PRO 2008 HG3 0.07 -0.03 0.01 -0.04 2.03 2.04 3ilsA1 PRO 2008 HD2 0.10 0.07 -0.47 -0.04 3.68 3.33 3ilsA1 PRO 2008 HD3 0.06 -0.00 0.00 -0.04 3.65 3.67 3ilsA1 HIS 2009 H 0.24 0.49 -0.33 -0.55 8.41 8.27 3ilsA1 HIS 2009 HA 0.06 -0.01 0.57 -0.75 4.63 4.49 3ilsA1 HIS 2009 HB2 0.10 0.22 0.25 -0.04 3.26 3.79 3ilsA1 HIS 2009 HB3 0.02 0.09 0.24 -0.04 3.20 3.50 3ilsA1 HIS 2009 HD2 0.07 0.18 -0.10 -0.04 6.97 7.08 3ilsA1 HIS 2009 HE1 0.02 -0.10 -0.21 -0.04 7.75 7.42 3ilsA1 PHE 2010 H 0.29 0.34 -0.11 -0.55 8.34 8.31 3ilsA1 PHE 2010 HA -0.02 0.05 0.49 -0.75 4.62 4.38 3ilsA1 PHE 2010 HB2 -0.37 0.22 0.25 -0.04 3.15 3.21 3ilsA1 PHE 2010 HB3 -0.31 -0.07 0.00 -0.04 3.06 2.64 3ilsA1 PHE 2010 HD2 -0.11 0.17 -0.03 -0.04 7.28 7.27 3ilsA1 PHE 2010 HE2 -0.13 -0.02 -0.06 -0.04 7.38 7.12 3ilsA1 PHE 2010 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.20 3ilsA1 THR 2011 H 0.13 0.46 -0.10 -0.55 8.28 8.22 3ilsA1 THR 2011 HA 0.14 -0.03 0.42 -0.75 4.39 4.16 3ilsA1 THR 2011 HB 0.08 0.16 0.17 -0.04 4.32 4.68 3ilsA1 THR 2011 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 3ilsA1 ALA 2012 H -0.00 0.59 -0.17 -0.55 8.40 8.27 3ilsA1 ALA 2012 HA -0.03 0.02 0.42 -0.75 4.34 3.99 3ilsA1 ALA 2012 HB3 -0.13 0.04 0.16 -0.04 1.41 1.44 3ilsA1 VAL 2013 H -0.15 0.63 -0.14 -0.55 8.24 8.02 3ilsA1 VAL 2013 HA 0.01 0.01 0.42 -0.75 4.13 3.82 3ilsA1 VAL 2013 HB -0.06 0.09 0.22 -0.04 2.12 2.32 3ilsA1 VAL 2013 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.79 3ilsA1 VAL 2013 HG23 -0.16 0.04 -0.01 -0.04 0.95 0.78 3ilsA1 VAL 2014 H 0.03 0.54 -0.04 -0.55 8.24 8.22 3ilsA1 VAL 2014 HA 0.01 -0.02 0.43 -0.75 4.13 3.80 3ilsA1 VAL 2014 HB 0.09 0.14 0.17 -0.04 2.12 2.48 3ilsA1 VAL 2014 HG13 0.07 -0.04 -0.18 -0.04 0.97 0.78 3ilsA1 VAL 2014 HG23 0.16 -0.00 0.06 -0.04 0.95 1.12 3ilsA1 ASP 2015 H 0.02 0.49 -0.28 -0.55 8.40 8.08 3ilsA1 ASP 2015 HA 0.02 0.01 0.47 -0.75 4.63 4.38 3ilsA1 ASP 2015 HB2 0.02 -0.02 0.11 -0.04 2.71 2.79 3ilsA1 ASP 2015 HB3 0.00 0.17 0.17 -0.04 2.70 3.00 3ilsA1 VAL 2016 H 0.02 0.46 -0.12 -0.55 8.24 8.04 3ilsA1 VAL 2016 HA 0.04 0.09 0.53 -0.75 4.13 4.04 3ilsA1 VAL 2016 HB 0.00 0.14 0.11 -0.04 2.12 2.33 3ilsA1 VAL 2016 HG13 0.17 0.06 -0.08 -0.04 0.97 1.08 3ilsA1 VAL 2016 HG23 0.04 -0.03 -0.06 -0.04 0.95 0.86 3ilsA1 MET 2017 H 0.01 0.40 -0.37 -0.55 8.47 7.96 3ilsA1 MET 2017 HA -0.07 0.04 0.64 -0.75 4.52 4.38 3ilsA1 MET 2017 HB2 -0.07 0.19 0.14 -0.04 2.15 2.36 3ilsA1 MET 2017 HB3 -0.12 -0.02 0.06 -0.04 2.03 1.90 3ilsA1 MET 2017 HG2 -0.11 0.07 -0.04 -0.04 2.63 2.52 3ilsA1 MET 2017 HG3 -0.33 -0.04 -0.00 -0.04 2.56 2.14 3ilsA1 MET 2017 HE3 -0.56 -0.01 -0.08 -0.04 2.10 1.41 3ilsA1 LEU 2018 H 0.01 0.36 -0.44 -0.55 8.37 7.75 3ilsA1 LEU 2018 HA -0.00 -0.03 0.44 -0.75 4.35 4.01 3ilsA1 LEU 2018 HB2 0.01 0.18 0.24 -0.04 1.64 2.04 3ilsA1 LEU 2018 HB3 0.02 -0.00 0.08 -0.04 1.64 1.69 3ilsA1 LEU 2018 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 3ilsA1 LEU 2018 HD13 0.01 -0.02 0.08 -0.04 0.93 0.95 3ilsA1 LEU 2018 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 3ilsA1 ASP 2019 H 0.02 0.14 -0.30 -0.55 8.40 7.72 3ilsA1 ASP 2019 HA 0.01 0.21 0.74 -0.75 4.63 4.84 3ilsA1 ASP 2019 HB2 0.17 -0.04 0.06 -0.04 2.71 2.86 3ilsA1 ASP 2019 HB3 0.12 -0.01 0.16 -0.04 2.70 2.94 3ilsA1 TYR 2020 H -0.06 0.46 -0.47 -0.55 8.29 7.68 3ilsA1 TYR 2020 HA -0.41 -0.01 0.42 -0.75 4.56 3.81 3ilsA1 TYR 2020 HB2 -0.41 -0.05 0.03 -0.04 3.06 2.58 3ilsA1 TYR 2020 HB3 -0.18 0.04 -0.05 -0.04 2.98 2.75 3ilsA1 TYR 2020 HD2 -0.10 -0.05 -0.29 -0.04 7.15 6.67 3ilsA1 TYR 2020 HE2 0.03 0.06 -0.17 -0.04 6.85 6.72 3ilsA1 LYS 2021 H -0.69 0.18 0.11 -0.55 8.42 7.47 3ilsA1 LYS 2021 HA -0.30 0.11 0.85 -0.75 4.32 4.23 3ilsA1 LYS 2021 HB2 -0.18 -0.03 0.14 -0.04 1.87 1.76 3ilsA1 LYS 2021 HB3 -0.15 0.05 0.02 -0.04 1.79 1.66 3ilsA1 LYS 2021 HG2 -0.09 0.00 -0.07 -0.04 1.46 1.26 3ilsA1 LYS 2021 HG3 -0.09 0.13 -0.34 -0.04 1.46 1.12 3ilsA1 LYS 2021 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3ilsA1 LYS 2021 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 3ilsA1 LYS 2021 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3ilsA1 LYS 2021 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 3ilsA1 LEU 2022 H -0.26 0.11 0.05 -0.55 8.37 7.72 3ilsA1 LEU 2022 HA -0.16 0.03 0.37 -0.75 4.35 3.84 3ilsA1 LEU 2022 HB2 0.01 0.09 0.06 -0.04 1.64 1.75 3ilsA1 LEU 2022 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 3ilsA1 LEU 2022 HG -0.01 0.03 -0.25 -0.04 1.64 1.36 3ilsA1 LEU 2022 HD13 0.03 0.03 -0.01 -0.04 0.93 0.93 3ilsA1 LEU 2022 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 3ilsA1 ALA 2023 H 0.12 0.26 0.19 -0.55 8.40 8.42 3ilsA1 ALA 2023 HA 0.02 0.10 0.58 -0.75 4.34 4.29 3ilsA1 ALA 2023 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 3ilsA1 PRO 2024 HA 0.10 0.08 0.69 -0.51 4.44 4.79 3ilsA1 PRO 2024 HB2 0.04 0.14 0.01 -0.04 2.28 2.43 3ilsA1 PRO 2024 HB3 0.04 0.03 0.15 -0.04 2.02 2.19 3ilsA1 PRO 2024 HG2 0.06 0.03 -0.02 -0.04 2.03 2.07 3ilsA1 PRO 2024 HG3 0.08 0.01 0.04 -0.04 2.03 2.12 3ilsA1 PRO 2024 HD2 0.08 0.08 0.21 -0.04 3.68 4.01 3ilsA1 PRO 2024 HD3 0.04 0.09 0.13 -0.04 3.65 3.86 3ilsA1 LEU 2025 H 0.13 0.63 0.33 -0.55 8.37 8.91 3ilsA1 LEU 2025 HA -0.16 -0.01 0.44 -0.75 4.35 3.88 3ilsA1 LEU 2025 HB2 0.20 -0.01 0.15 -0.04 1.64 1.94 3ilsA1 LEU 2025 HB3 0.09 0.03 0.21 -0.04 1.64 1.94 3ilsA1 LEU 2025 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 3ilsA1 LEU 2025 HD13 -0.16 -0.00 -0.13 -0.04 0.93 0.59 3ilsA1 LEU 2025 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 3ilsA1 HIS 2026 H -0.19 0.14 0.12 -0.55 8.41 7.93 3ilsA1 HIS 2026 HA 0.04 0.15 0.57 -0.75 4.63 4.63 3ilsA1 HIS 2026 HB2 0.02 0.01 0.16 -0.04 3.26 3.41 3ilsA1 HIS 2026 HB3 0.02 -0.03 0.12 -0.04 3.20 3.26 3ilsA1 HIS 2026 HD2 0.02 -0.02 0.04 -0.04 6.97 6.95 3ilsA1 HIS 2026 HE1 0.03 -0.08 -0.02 -0.04 7.75 7.64 3ilsA1 ALA 2027 H 0.07 0.50 -0.28 -0.55 8.40 8.15 3ilsA1 ALA 2027 HA 0.06 0.14 0.83 -0.75 4.34 4.62 3ilsA1 ALA 2027 HB3 0.05 0.01 -0.07 -0.04 1.41 1.35 3ilsA1 ARG 2028 H 0.04 0.14 0.09 -0.55 8.46 8.18 3ilsA1 ARG 2028 HA 0.04 0.10 0.43 -0.75 4.34 4.16 3ilsA1 ARG 2028 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 3ilsA1 ARG 2028 HB3 0.02 -0.00 0.01 -0.04 1.80 1.79 3ilsA1 ARG 2028 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 3ilsA1 ARG 2028 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 3ilsA1 ARG 2028 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 3ilsA1 ARG 2028 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 3ilsA1 ARG 2029 H 0.04 0.03 -0.15 -0.55 8.46 7.83 3ilsA1 ARG 2029 HA 0.00 0.12 0.70 -0.75 4.34 4.41 3ilsA1 ARG 2029 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 3ilsA1 ARG 2029 HB3 0.04 -0.05 0.09 -0.04 1.80 1.84 3ilsA1 ARG 2029 HG2 -0.06 0.13 -0.24 -0.04 1.67 1.46 3ilsA1 ARG 2029 HG3 -0.05 0.01 0.00 -0.04 1.67 1.59 3ilsA1 ARG 2029 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 3ilsA1 ARG 2029 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 3ilsA1 MET 2030 H 0.00 0.14 0.10 -0.55 8.47 8.16 3ilsA1 MET 2030 HA 0.03 0.09 0.48 -0.75 4.52 4.37 3ilsA1 MET 2030 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 3ilsA1 MET 2030 HB3 -0.02 0.02 -0.06 -0.04 2.03 1.92 3ilsA1 MET 2030 HG2 0.03 0.06 -0.13 -0.04 2.63 2.56 3ilsA1 MET 2030 HG3 0.04 0.05 -0.33 -0.04 2.56 2.28 3ilsA1 MET 2030 HE3 0.06 -0.02 -0.12 -0.04 2.10 1.97 3ilsA1 PRO 2031 HA -0.00 0.15 0.61 -0.51 4.44 4.69 3ilsA1 PRO 2031 HB2 0.01 -0.13 -0.54 -0.04 2.28 1.59 3ilsA1 PRO 2031 HB3 0.05 0.43 -0.20 -0.04 2.02 2.25 3ilsA1 PRO 2031 HG2 -0.01 -0.06 -0.17 -0.04 2.03 1.75 3ilsA1 PRO 2031 HG3 0.05 -0.02 -0.12 -0.04 2.03 1.90 3ilsA1 PRO 2031 HD2 0.04 0.03 0.17 -0.04 3.68 3.87 3ilsA1 PRO 2031 HD3 0.04 0.19 0.16 -0.04 3.65 4.01 3ilsA1 LYS 2032 H -0.01 0.75 0.23 -0.55 8.42 8.84 3ilsA1 LYS 2032 HA -0.13 0.08 0.96 -0.75 4.32 4.48 3ilsA1 LYS 2032 HB2 -0.01 0.15 0.36 -0.04 1.87 2.32 3ilsA1 LYS 2032 HB3 -0.05 -0.04 0.12 -0.04 1.79 1.79 3ilsA1 LYS 2032 HG2 -0.07 -0.08 0.09 -0.04 1.46 1.36 3ilsA1 LYS 2032 HG3 -0.05 0.03 0.08 -0.04 1.46 1.48 3ilsA1 LYS 2032 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.67 3ilsA1 LYS 2032 HD3 -0.04 -0.09 0.03 -0.04 1.68 1.54 3ilsA1 LYS 2032 HE2 -0.04 -0.06 0.06 -0.04 2.99 2.91 3ilsA1 LYS 2032 HE3 -0.01 0.17 0.12 -0.04 2.99 3.24 3ilsA1 VAL 2033 H -0.30 0.41 0.25 -0.55 8.24 8.05 3ilsA1 VAL 2033 HA -0.13 0.23 0.78 -0.75 4.13 4.26 3ilsA1 VAL 2033 HB -0.55 -0.07 -0.00 -0.04 2.12 1.46 3ilsA1 VAL 2033 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 3ilsA1 VAL 2033 HG23 -0.25 0.04 -0.11 -0.04 0.95 0.59 3ilsA1 GLY 2034 H -0.14 0.73 0.50 -0.55 8.43 8.97 3ilsA1 GLY 2034 HA2 -0.08 0.21 0.97 -0.51 4.01 4.61 3ilsA1 GLY 2034 HA3 -0.10 -0.01 0.37 -0.51 4.01 3.77 3ilsA1 ILE 2035 H -0.15 0.66 0.30 -0.55 8.25 8.51 3ilsA1 ILE 2035 HA -0.42 0.31 1.14 -0.75 4.18 4.46 3ilsA1 ILE 2035 HB -0.45 -0.04 0.00 -0.04 1.89 1.36 3ilsA1 ILE 2035 HG12 -0.79 0.04 -0.09 -0.04 1.49 0.61 3ilsA1 ILE 2035 HG13 -0.24 -0.07 -0.54 -0.04 1.21 0.31 3ilsA1 ILE 2035 HG23 -1.47 -0.01 -0.16 -0.04 0.93 -0.75 3ilsA1 ILE 2035 HD13 -0.27 0.00 -0.13 -0.04 0.88 0.44 3ilsA1 VAL 2036 H -0.31 0.59 0.40 -0.55 8.24 8.37 3ilsA1 VAL 2036 HA -0.09 0.25 0.97 -0.75 4.13 4.51 3ilsA1 VAL 2036 HB -0.03 -0.15 0.12 -0.04 2.12 2.03 3ilsA1 VAL 2036 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 3ilsA1 VAL 2036 HG23 -0.08 0.05 -0.11 -0.04 0.95 0.77 3ilsA1 TRP 2037 H 0.24 0.69 0.27 -0.55 7.97 8.62 3ilsA1 TRP 2037 HA 0.16 0.03 0.82 -0.75 4.62 4.88 3ilsA1 TRP 2037 HB2 0.35 0.04 0.13 -0.04 3.23 3.70 3ilsA1 TRP 2037 HB3 0.19 0.07 -0.09 -0.04 3.23 3.36 3ilsA1 TRP 2037 HD1 0.25 0.04 -0.11 -0.04 7.22 7.36 3ilsA1 TRP 2037 HE1 0.04 0.51 -0.27 -0.04 10.20 10.44 3ilsA1 TRP 2037 HE3 0.14 -0.06 0.02 -0.04 7.59 7.65 3ilsA1 TRP 2037 HZ2 0.17 0.10 -0.23 -0.04 7.44 7.44 3ilsA1 TRP 2037 HZ3 0.14 -0.11 -0.27 -0.04 7.13 6.85 3ilsA1 TRP 2037 HH2 0.38 0.03 -0.08 -0.04 7.19 7.48 3ilsA1 ALA 2038 H 0.43 0.11 0.14 -0.55 8.40 8.53 3ilsA1 ALA 2038 HA 0.20 0.09 0.64 -0.75 4.34 4.52 3ilsA1 ALA 2038 HB3 0.23 0.03 -0.03 -0.04 1.41 1.60 3ilsA1 ALA 2039 H 0.16 0.40 0.25 -0.55 8.40 8.67 3ilsA1 ALA 2039 HA 0.39 0.12 0.51 -0.75 4.34 4.61 3ilsA1 ALA 2039 HB3 0.11 -0.04 -0.02 -0.04 1.41 1.41 3ilsA1 ASP 2040 H 0.11 0.56 0.09 -0.55 8.40 8.61 3ilsA1 ASP 2040 HA 0.09 0.23 0.99 -0.75 4.63 5.19 3ilsA1 ASP 2040 HB2 0.07 -0.08 -0.44 -0.04 2.71 2.21 3ilsA1 ASP 2040 HB3 0.07 0.07 -0.04 -0.04 2.70 2.76 3ilsA1 THR 2041 H 0.07 0.19 0.09 -0.55 8.28 8.09 3ilsA1 THR 2041 HA 0.10 0.12 0.86 -0.75 4.39 4.71 3ilsA1 THR 2041 HB 0.07 0.04 0.02 -0.04 4.32 4.42 3ilsA1 THR 2041 HG23 0.03 0.03 -0.44 -0.04 1.22 0.81 3ilsA1 VAL 2042 H 0.18 0.18 0.17 -0.55 8.24 8.21 3ilsA1 VAL 2042 HA 0.12 0.03 0.41 -0.75 4.13 3.93 3ilsA1 VAL 2042 HB 0.18 0.03 0.16 -0.04 2.12 2.44 3ilsA1 VAL 2042 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 3ilsA1 VAL 2042 HG23 0.34 -0.02 0.10 -0.04 0.95 1.33 3ilsA1 MET 2043 H 0.13 0.11 -0.06 -0.55 8.47 8.11 3ilsA1 MET 2043 HA 0.05 0.21 0.84 -0.75 4.52 4.86 3ilsA1 MET 2043 HB2 0.07 -0.00 -0.12 -0.04 2.15 2.06 3ilsA1 MET 2043 HB3 -0.04 0.04 -0.06 -0.04 2.03 1.93 3ilsA1 MET 2043 HG2 -0.12 0.07 -0.17 -0.04 2.63 2.37 3ilsA1 MET 2043 HG3 0.02 -0.12 -0.10 -0.04 2.56 2.32 3ilsA1 MET 2043 HE3 -0.44 0.01 -0.13 -0.04 2.10 1.50 3ilsA1 ASP 2044 H 0.01 0.15 0.11 -0.55 8.40 8.13 3ilsA1 ASP 2044 HA 0.02 0.12 0.64 -0.75 4.63 4.66 3ilsA1 ASP 2044 HB2 0.01 0.09 0.15 -0.04 2.71 2.93 3ilsA1 ASP 2044 HB3 -0.00 -0.08 0.07 -0.04 2.70 2.65 3ilsA1 GLU 2045 H 0.01 0.17 0.21 -0.55 8.60 8.44 3ilsA1 GLU 2045 HA -0.00 0.13 0.25 -0.75 4.29 3.91 3ilsA1 GLU 2045 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 3ilsA1 GLU 2045 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 3ilsA1 GLU 2045 HG2 -0.01 0.28 0.12 -0.04 2.34 2.69 3ilsA1 GLU 2045 HG3 0.01 -0.04 0.21 -0.04 2.34 2.48 3ilsA1 ARG 2046 H -0.00 0.02 -0.32 -0.55 8.46 7.60 3ilsA1 ARG 2046 HA -0.01 0.12 0.35 -0.75 4.34 4.05 3ilsA1 ARG 2046 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.80 3ilsA1 ARG 2046 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 3ilsA1 ARG 2046 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.66 3ilsA1 ARG 2046 HG3 -0.00 -0.09 0.02 -0.04 1.67 1.56 3ilsA1 ARG 2046 HD2 -0.01 0.03 0.00 -0.04 3.22 3.21 3ilsA1 ARG 2046 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 3ilsA1 ASP 2047 H -0.02 0.44 -0.32 -0.55 8.40 7.96 3ilsA1 ASP 2047 HA -0.03 0.18 0.83 -0.75 4.63 4.85 3ilsA1 ASP 2047 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.66 3ilsA1 ASP 2047 HB3 -0.08 -0.02 0.08 -0.04 2.70 2.64 3ilsA1 ALA 2048 H -0.02 0.15 -0.24 -0.55 8.40 7.75 3ilsA1 ALA 2048 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 3ilsA1 ALA 2048 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3ilsA1 PRO 2049 HA -0.04 0.06 0.51 -0.51 4.44 4.47 3ilsA1 PRO 2049 HB2 -0.06 0.08 0.02 -0.04 2.28 2.28 3ilsA1 PRO 2049 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3ilsA1 PRO 2049 HG2 -0.18 0.04 0.04 -0.04 2.03 1.89 3ilsA1 PRO 2049 HG3 -0.10 -0.06 0.08 -0.04 2.03 1.91 3ilsA1 PRO 2049 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 3ilsA1 PRO 2049 HD3 0.12 0.11 0.16 -0.04 3.65 3.99 3ilsA1 LYS 2050 H -0.04 0.07 0.16 -0.55 8.42 8.05 3ilsA1 LYS 2050 HA -0.04 0.09 0.50 -0.75 4.32 4.12 3ilsA1 LYS 2050 HB2 -0.03 -0.06 0.14 -0.04 1.87 1.88 3ilsA1 LYS 2050 HB3 -0.03 0.04 -0.06 -0.04 1.79 1.70 3ilsA1 LYS 2050 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.39 3ilsA1 LYS 2050 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 3ilsA1 LYS 2050 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.58 3ilsA1 LYS 2050 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 3ilsA1 LYS 2050 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 3ilsA1 LYS 2050 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.98 3ilsA1 MET 2051 H -0.04 0.23 0.21 -0.55 8.47 8.32 3ilsA1 MET 2051 HA -0.05 0.14 0.81 -0.75 4.52 4.67 3ilsA1 MET 2051 HB2 -0.05 0.13 0.05 -0.04 2.15 2.25 3ilsA1 MET 2051 HB3 -0.04 -0.12 0.04 -0.04 2.03 1.87 3ilsA1 MET 2051 HG2 -0.11 0.12 -0.58 -0.04 2.63 2.01 3ilsA1 MET 2051 HG3 -0.14 -0.05 -0.10 -0.04 2.56 2.22 3ilsA1 MET 2051 HE3 -0.14 -0.03 -0.21 -0.04 2.10 1.68 3ilsA1 LYS 2052 H -0.02 0.11 0.15 -0.55 8.42 8.11 3ilsA1 LYS 2052 HA -0.02 0.12 0.55 -0.75 4.32 4.22 3ilsA1 LYS 2052 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 3ilsA1 LYS 2052 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 3ilsA1 LYS 2052 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 3ilsA1 LYS 2052 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 3ilsA1 LYS 2052 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3ilsA1 LYS 2052 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 3ilsA1 LYS 2052 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3ilsA1 LYS 2052 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3ilsA1 GLY 2053 H -0.01 0.02 -0.08 -0.55 8.43 7.82 3ilsA1 GLY 2053 HA2 -0.01 0.22 0.76 -0.51 4.01 4.46 3ilsA1 GLY 2053 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 3ilsA1 MET 2054 H -0.01 0.11 0.13 -0.55 8.47 8.15 3ilsA1 MET 2054 HA -0.01 0.13 0.56 -0.75 4.52 4.46 3ilsA1 MET 2054 HB2 -0.03 0.02 0.05 -0.04 2.15 2.14 3ilsA1 MET 2054 HB3 -0.02 -0.04 0.05 -0.04 2.03 1.98 3ilsA1 MET 2054 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.57 3ilsA1 MET 2054 HG3 -0.03 0.03 0.01 -0.04 2.56 2.52 3ilsA1 MET 2054 HE3 -0.02 -0.01 -0.24 -0.04 2.10 1.79 3ilsA1 HIS 2055 H 0.03 0.19 0.15 -0.55 8.41 8.24 3ilsA1 HIS 2055 HA 0.02 0.16 0.66 -0.75 4.63 4.72 3ilsA1 HIS 2055 HB2 -0.10 0.17 -0.29 -0.04 3.26 3.00 3ilsA1 HIS 2055 HB3 -0.17 -0.07 0.06 -0.04 3.20 2.98 3ilsA1 HIS 2055 HD2 -0.05 0.09 -0.01 -0.04 6.97 6.96 3ilsA1 HIS 2055 HE1 -0.43 0.01 -0.01 -0.04 7.75 7.28 3ilsA1 PHE 2056 H 0.03 0.26 0.12 -0.55 8.34 8.19 3ilsA1 PHE 2056 HA -0.10 0.12 0.35 -0.75 4.62 4.24 3ilsA1 PHE 2056 HB2 -0.08 0.06 0.12 -0.04 3.15 3.20 3ilsA1 PHE 2056 HB3 -0.15 0.03 0.13 -0.04 3.06 3.03 3ilsA1 PHE 2056 HD2 -0.23 -0.02 -0.02 -0.04 7.28 6.97 3ilsA1 PHE 2056 HE2 -0.03 0.11 0.02 -0.04 7.38 7.44 3ilsA1 PHE 2056 HZ -0.13 -0.07 0.06 -0.04 7.32 7.15 3ilsA1 MET 2057 H 0.04 -0.00 -0.61 -0.55 8.47 7.35 3ilsA1 MET 2057 HA -0.30 0.25 0.91 -0.75 4.52 4.62 3ilsA1 MET 2057 HB2 -0.40 -0.00 0.02 -0.04 2.15 1.72 3ilsA1 MET 2057 HB3 -0.26 -0.04 0.16 -0.04 2.03 1.84 3ilsA1 MET 2057 HG2 -0.75 -0.01 0.05 -0.04 2.63 1.89 3ilsA1 MET 2057 HG3 -2.39 -0.01 -0.18 -0.04 2.56 -0.07 3ilsA1 MET 2057 HE3 0.04 -0.02 0.03 -0.04 2.10 2.11 3ilsA1 ILE 2058 H -0.05 0.53 -0.01 -0.55 8.25 8.18 3ilsA1 ILE 2058 HA -0.06 0.16 0.95 -0.75 4.18 4.47 3ilsA1 ILE 2058 HB -0.05 -0.04 0.17 -0.04 1.89 1.93 3ilsA1 ILE 2058 HG12 -0.30 -0.18 -0.16 -0.04 1.49 0.80 3ilsA1 ILE 2058 HG13 -0.24 0.09 -0.04 -0.04 1.21 0.98 3ilsA1 ILE 2058 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 3ilsA1 ILE 2058 HD13 -0.44 0.04 -0.08 -0.04 0.88 0.35 3ilsA1 GLN 2059 H -0.03 0.26 0.16 -0.55 8.47 8.32 3ilsA1 GLN 2059 HA -0.02 0.07 0.68 -0.75 4.36 4.35 3ilsA1 GLN 2059 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.09 3ilsA1 GLN 2059 HB3 -0.03 0.13 -0.05 -0.04 2.02 2.03 3ilsA1 GLN 2059 HG2 -0.03 0.02 0.00 -0.04 2.40 2.36 3ilsA1 GLN 2059 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.37 3ilsA1 GLN 2059 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 3ilsA1 GLN 2059 HE22 -0.03 0.09 -0.05 -0.04 7.69 7.66 3ilsA1 LYS 2060 H -0.00 0.07 0.14 -0.55 8.42 8.07 3ilsA1 LYS 2060 HA 0.02 0.04 0.28 -0.75 4.32 3.91 3ilsA1 LYS 2060 HB2 0.03 -0.07 0.14 -0.04 1.87 1.92 3ilsA1 LYS 2060 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 3ilsA1 LYS 2060 HG2 0.07 0.20 -0.05 -0.04 1.46 1.65 3ilsA1 LYS 2060 HG3 0.07 0.06 0.12 -0.04 1.46 1.66 3ilsA1 LYS 2060 HD2 0.04 -0.10 0.06 -0.04 1.69 1.65 3ilsA1 LYS 2060 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 3ilsA1 LYS 2060 HE2 0.05 -0.07 0.02 -0.04 2.99 2.95 3ilsA1 LYS 2060 HE3 0.09 0.08 0.04 -0.04 2.99 3.15 3ilsA1 ARG 2061 H -0.01 0.17 0.10 -0.55 8.46 8.17 3ilsA1 ARG 2061 HA -0.21 0.00 0.50 -0.75 4.34 3.88 3ilsA1 ARG 2061 HB2 -0.28 0.05 0.10 -0.04 1.90 1.72 3ilsA1 ARG 2061 HB3 -0.25 0.09 0.08 -0.04 1.80 1.69 3ilsA1 ARG 2061 HG2 -1.58 -0.06 -0.46 -0.04 1.67 -0.47 3ilsA1 ARG 2061 HG3 -0.75 -0.18 0.05 -0.04 1.67 0.75 3ilsA1 ARG 2061 HD2 -0.73 0.01 -0.12 -0.04 3.22 2.33 3ilsA1 ARG 2061 HD3 -1.65 0.18 -0.05 -0.04 3.22 1.67 3ilsA1 THR 2062 H -0.26 -0.05 0.21 -0.55 8.28 7.63 3ilsA1 THR 2062 HA 0.09 0.23 0.83 -0.75 4.39 4.78 3ilsA1 THR 2062 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3ilsA1 THR 2062 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 3ilsA1 GLU 2063 H -0.39 -0.03 0.13 -0.55 8.60 7.76 3ilsA1 GLU 2063 HA -0.09 0.15 0.84 -0.75 4.29 4.43 3ilsA1 GLU 2063 HB2 -0.15 0.04 0.04 -0.04 2.09 1.98 3ilsA1 GLU 2063 HB3 -0.32 0.02 0.17 -0.04 1.99 1.83 3ilsA1 GLU 2063 HG2 -0.12 0.01 -0.02 -0.04 2.34 2.17 3ilsA1 GLU 2063 HG3 -0.16 -0.03 -0.24 -0.04 2.34 1.87 3ilsA1 PHE 2064 H 0.14 0.19 0.06 -0.55 8.34 8.17 3ilsA1 PHE 2064 HA -0.15 0.29 0.90 -0.75 4.62 4.90 3ilsA1 PHE 2064 HB2 0.06 0.01 -0.01 -0.04 3.15 3.16 3ilsA1 PHE 2064 HB3 0.18 0.02 0.06 -0.04 3.06 3.28 3ilsA1 PHE 2064 HD2 0.13 0.05 -0.21 -0.04 7.28 7.21 3ilsA1 PHE 2064 HE2 0.06 0.07 -0.29 -0.04 7.38 7.17 3ilsA1 PHE 2064 HZ 0.02 0.08 -0.12 -0.04 7.32 7.25 3ilsA1 GLY 2065 H 0.07 -0.05 -0.21 -0.55 8.43 7.69 3ilsA1 GLY 2065 HA2 0.18 0.24 0.62 -0.51 4.01 4.53 3ilsA1 GLY 2065 HA3 0.09 -0.01 0.33 -0.51 4.01 3.91 3ilsA1 PRO 2066 HA -0.00 0.18 0.31 -0.51 4.44 4.42 3ilsA1 PRO 2066 HB2 -0.19 -0.18 -0.03 -0.04 2.28 1.85 3ilsA1 PRO 2066 HB3 -0.83 0.09 -0.02 -0.04 2.02 1.21 3ilsA1 PRO 2066 HG2 -0.31 0.10 0.05 -0.04 2.03 1.82 3ilsA1 PRO 2066 HG3 -0.59 0.14 0.01 -0.04 2.03 1.56 3ilsA1 PRO 2066 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 3ilsA1 PRO 2066 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 3ilsA1 ASP 2067 H 0.06 0.05 -0.41 -0.55 8.40 7.55 3ilsA1 ASP 2067 HA -0.02 0.00 0.22 -0.75 4.63 4.08 3ilsA1 ASP 2067 HB2 -0.10 0.04 -0.23 -0.04 2.71 2.37 3ilsA1 ASP 2067 HB3 0.10 0.13 -0.10 -0.04 2.70 2.79 3ilsA1 GLY 2068 H -0.01 0.01 -0.25 -0.55 8.43 7.63 3ilsA1 GLY 2068 HA2 -0.09 0.03 0.31 -0.51 4.01 3.76 3ilsA1 GLY 2068 HA3 -0.16 0.30 0.87 -0.51 4.01 4.51 3ilsA1 TRP 2069 H 0.20 0.65 -0.30 -0.55 7.97 7.97 3ilsA1 TRP 2069 HA -0.05 0.10 0.39 -0.75 4.62 4.30 3ilsA1 TRP 2069 HB2 -0.08 0.04 0.05 -0.04 3.23 3.20 3ilsA1 TRP 2069 HB3 0.16 0.04 -0.03 -0.04 3.23 3.37 3ilsA1 TRP 2069 HD1 0.22 0.26 0.03 -0.04 7.22 7.68 3ilsA1 TRP 2069 HE1 0.12 0.36 0.10 -0.04 10.20 10.73 3ilsA1 TRP 2069 HE3 -0.08 -0.00 -0.03 -0.04 7.59 7.43 3ilsA1 TRP 2069 HZ2 -0.07 0.07 -0.51 -0.04 7.44 6.89 3ilsA1 TRP 2069 HZ3 -0.11 0.00 -0.06 -0.04 7.13 6.91 3ilsA1 TRP 2069 HH2 -0.04 0.03 -0.26 -0.04 7.19 6.88 3ilsA1 ASP 2070 H 0.00 -0.08 -0.46 -0.55 8.40 7.32 3ilsA1 ASP 2070 HA 0.35 0.30 0.40 -0.75 4.63 4.92 3ilsA1 ASP 2070 HB2 0.08 0.07 0.04 -0.04 2.71 2.86 3ilsA1 ASP 2070 HB3 -0.30 0.02 0.01 -0.04 2.70 2.39 3ilsA1 THR 2071 H 0.01 0.32 -0.48 -0.55 8.28 7.58 3ilsA1 THR 2071 HA 0.03 0.11 0.49 -0.75 4.39 4.26 3ilsA1 THR 2071 HB -0.07 0.22 0.10 -0.04 4.32 4.54 3ilsA1 THR 2071 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 3ilsA1 ILE 2072 H 0.00 0.17 -0.20 -0.55 8.25 7.68 3ilsA1 ILE 2072 HA 0.03 0.16 0.75 -0.75 4.18 4.37 3ilsA1 ILE 2072 HB -0.03 0.02 0.10 -0.04 1.89 1.94 3ilsA1 ILE 2072 HG12 -0.18 -0.02 0.08 -0.04 1.49 1.33 3ilsA1 ILE 2072 HG13 -0.02 0.15 -0.06 -0.04 1.21 1.24 3ilsA1 ILE 2072 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 3ilsA1 ILE 2072 HD13 -1.01 -0.02 -0.03 -0.04 0.88 -0.22 3ilsA1 MET 2073 H 0.17 0.06 -0.48 -0.55 8.47 7.67 3ilsA1 MET 2073 HA 0.15 0.23 0.75 -0.75 4.52 4.89 3ilsA1 MET 2073 HB2 0.34 0.08 0.12 -0.04 2.15 2.65 3ilsA1 MET 2073 HB3 0.14 -0.01 0.12 -0.04 2.03 2.24 3ilsA1 MET 2073 HG2 0.25 0.08 0.04 -0.04 2.63 2.96 3ilsA1 MET 2073 HG3 0.37 -0.09 -0.34 -0.04 2.56 2.46 3ilsA1 MET 2073 HE3 0.44 0.01 -0.07 -0.04 2.10 2.44 3ilsA1 PRO 2074 HA 0.14 0.00 0.61 -0.51 4.44 4.68 3ilsA1 PRO 2074 HB2 0.07 -0.03 0.02 -0.04 2.28 2.30 3ilsA1 PRO 2074 HB3 0.07 0.05 0.12 -0.04 2.02 2.22 3ilsA1 PRO 2074 HG2 0.07 0.05 0.07 -0.04 2.03 2.18 3ilsA1 PRO 2074 HG3 0.06 0.02 0.02 -0.04 2.03 2.09 3ilsA1 PRO 2074 HD2 0.09 0.18 -0.16 -0.04 3.68 3.76 3ilsA1 PRO 2074 HD3 0.09 0.17 -0.39 -0.04 3.65 3.48 3ilsA1 GLY 2075 H 0.12 0.08 0.24 -0.55 8.43 8.32 3ilsA1 GLY 2075 HA2 0.06 -0.06 0.35 -0.51 4.01 3.84 3ilsA1 GLY 2075 HA3 0.05 0.20 0.71 -0.51 4.01 4.46 3ilsA1 ALA 2076 H 0.08 0.18 0.00 -0.55 8.40 8.12 3ilsA1 ALA 2076 HA -0.08 0.20 0.80 -0.75 4.34 4.50 3ilsA1 ALA 2076 HB3 -0.25 0.04 0.03 -0.04 1.41 1.19 3ilsA1 SER 2077 H -0.17 0.27 0.19 -0.55 8.46 8.20 3ilsA1 SER 2077 HA -0.02 0.06 0.69 -0.75 4.49 4.45 3ilsA1 SER 2077 HB2 -0.04 0.02 0.08 -0.04 3.95 3.96 3ilsA1 SER 2077 HB3 -0.09 0.03 0.17 -0.04 3.93 4.00 3ilsA1 PHE 2078 H 0.14 0.16 0.15 -0.55 8.34 8.24 3ilsA1 PHE 2078 HA -0.03 0.36 0.82 -0.75 4.62 5.02 3ilsA1 PHE 2078 HB2 0.03 -0.05 0.13 -0.04 3.15 3.22 3ilsA1 PHE 2078 HB3 0.00 -0.04 -0.14 -0.04 3.06 2.84 3ilsA1 PHE 2078 HD2 -0.01 0.03 -0.12 -0.04 7.28 7.14 3ilsA1 PHE 2078 HE2 0.07 0.01 -0.10 -0.04 7.38 7.31 3ilsA1 PHE 2078 HZ 0.14 0.17 -0.28 -0.04 7.32 7.30 3ilsA1 ASP 2079 H 0.00 0.81 0.33 -0.55 8.40 9.00 3ilsA1 ASP 2079 HA 0.04 0.08 0.89 -0.75 4.63 4.89 3ilsA1 ASP 2079 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 3ilsA1 ASP 2079 HB3 -0.03 -0.04 0.26 -0.04 2.70 2.86 3ilsA1 ILE 2080 H 0.06 0.21 0.11 -0.55 8.25 8.08 3ilsA1 ILE 2080 HA -0.05 0.28 1.00 -0.75 4.18 4.65 3ilsA1 ILE 2080 HB 0.11 -0.02 0.08 -0.04 1.89 2.02 3ilsA1 ILE 2080 HG12 0.02 -0.00 -0.41 -0.04 1.49 1.06 3ilsA1 ILE 2080 HG13 0.12 0.06 -0.31 -0.04 1.21 1.04 3ilsA1 ILE 2080 HG23 0.13 0.03 -0.18 -0.04 0.93 0.87 3ilsA1 ILE 2080 HD13 0.06 0.01 -0.30 -0.04 0.88 0.61 3ilsA1 VAL 2081 H -0.04 0.65 0.41 -0.55 8.24 8.71 3ilsA1 VAL 2081 HA 0.05 0.18 1.04 -0.75 4.13 4.65 3ilsA1 VAL 2081 HB -0.00 -0.00 0.14 -0.04 2.12 2.21 3ilsA1 VAL 2081 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.71 3ilsA1 VAL 2081 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 3ilsA1 ARG 2082 H 0.05 0.22 0.16 -0.55 8.46 8.33 3ilsA1 ARG 2082 HA 0.26 0.19 0.87 -0.75 4.34 4.90 3ilsA1 ARG 2082 HB2 -0.17 0.05 0.01 -0.04 1.90 1.76 3ilsA1 ARG 2082 HB3 -0.09 -0.00 0.19 -0.04 1.80 1.86 3ilsA1 ARG 2082 HG2 -0.15 -0.12 -0.22 -0.04 1.67 1.13 3ilsA1 ARG 2082 HG3 -0.32 0.05 -0.18 -0.04 1.67 1.18 3ilsA1 ARG 2082 HD2 -1.24 0.02 -0.06 -0.04 3.22 1.90 3ilsA1 ARG 2082 HD3 -0.36 -0.00 -0.01 -0.04 3.22 2.81 3ilsA1 ALA 2083 H 0.19 0.64 0.17 -0.55 8.40 8.85 3ilsA1 ALA 2083 HA 0.06 0.15 0.59 -0.75 4.34 4.38 3ilsA1 ALA 2083 HB3 0.06 -0.01 0.04 -0.04 1.41 1.47 3ilsA1 ASP 2084 H 0.02 0.39 0.10 -0.55 8.40 8.36 3ilsA1 ASP 2084 HA 0.03 -0.03 0.44 -0.75 4.63 4.31 3ilsA1 ASP 2084 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 3ilsA1 ASP 2084 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 3ilsA1 GLY 2085 H 0.04 0.10 0.15 -0.55 8.43 8.18 3ilsA1 GLY 2085 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 3ilsA1 GLY 2085 HA3 0.11 0.15 0.48 -0.51 4.01 4.24 3ilsA1 ALA 2086 H -0.02 0.31 -0.14 -0.55 8.40 8.01 3ilsA1 ALA 2086 HA -0.23 0.16 0.88 -0.75 4.34 4.40 3ilsA1 ALA 2086 HB3 -0.60 0.04 -0.17 -0.04 1.41 0.63 3ilsA1 ASN 2087 H -0.00 0.07 0.06 -0.55 8.53 8.11 3ilsA1 ASN 2087 HA 0.12 0.43 0.85 -0.75 4.76 5.42 3ilsA1 ASN 2087 HB2 0.18 -0.05 -0.06 -0.04 2.88 2.90 3ilsA1 ASN 2087 HB3 0.11 0.10 -0.46 -0.04 2.79 2.49 3ilsA1 ASN 2087 HD21 0.12 0.05 -0.02 -0.04 7.03 7.14 3ilsA1 ASN 2087 HD22 0.10 0.18 -0.17 -0.04 7.74 7.81 3ilsA1 HIS 2088 H 0.26 0.26 0.17 -0.55 8.41 8.55 3ilsA1 HIS 2088 HA 0.23 0.10 0.38 -0.75 4.63 4.58 3ilsA1 HIS 2088 HB2 0.04 0.09 0.21 -0.04 3.26 3.56 3ilsA1 HIS 2088 HB3 -0.09 -0.08 0.15 -0.04 3.20 3.14 3ilsA1 HIS 2088 HD2 -1.50 -0.03 -0.07 -0.04 6.97 5.33 3ilsA1 HIS 2088 HE1 0.17 0.11 0.23 -0.04 7.75 8.21 3ilsA1 PHE 2089 H 0.40 -0.00 -0.22 -0.55 8.34 7.96 3ilsA1 PHE 2089 HA 0.52 0.23 0.86 -0.75 4.62 5.48 3ilsA1 PHE 2089 HB2 0.18 -0.05 0.11 -0.04 3.15 3.35 3ilsA1 PHE 2089 HB3 0.26 0.16 0.06 -0.04 3.06 3.49 3ilsA1 PHE 2089 HD2 0.45 0.02 0.05 -0.04 7.28 7.76 3ilsA1 PHE 2089 HE2 0.41 -0.01 -0.01 -0.04 7.38 7.72 3ilsA1 PHE 2089 HZ 0.50 -0.01 -0.02 -0.04 7.32 7.74 3ilsA1 THR 2090 H 0.22 0.03 -0.01 -0.55 8.28 7.97 3ilsA1 THR 2090 HA 0.13 0.12 0.40 -0.75 4.39 4.29 3ilsA1 THR 2090 HB 0.12 0.08 0.11 -0.04 4.32 4.59 3ilsA1 THR 2090 HG23 0.11 0.02 0.04 -0.04 1.22 1.35 3ilsA1 LEU 2091 H 0.01 0.26 -0.67 -0.55 8.37 7.43 3ilsA1 LEU 2091 HA -0.10 0.03 0.28 -0.75 4.35 3.80 3ilsA1 LEU 2091 HB2 -0.02 0.11 -0.11 -0.04 1.64 1.58 3ilsA1 LEU 2091 HB3 -0.14 0.13 -0.12 -0.04 1.64 1.46 3ilsA1 LEU 2091 HG -0.15 0.01 -0.24 -0.04 1.64 1.21 3ilsA1 LEU 2091 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3ilsA1 LEU 2091 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.72 3ilsA1 MET 2092 H -0.19 0.44 -0.30 -0.55 8.47 7.87 3ilsA1 MET 2092 HA -0.26 0.12 0.60 -0.75 4.52 4.23 3ilsA1 MET 2092 HB2 -0.43 0.10 0.09 -0.04 2.15 1.87 3ilsA1 MET 2092 HB3 -0.38 0.03 0.13 -0.04 2.03 1.77 3ilsA1 MET 2092 HG2 -1.60 -0.01 -0.04 -0.04 2.63 0.94 3ilsA1 MET 2092 HG3 -2.62 -0.06 0.03 -0.04 2.56 -0.13 3ilsA1 MET 2092 HE3 -0.19 0.01 -0.06 -0.04 2.10 1.81 3ilsA1 GLN 2093 H 0.03 0.31 -0.45 -0.55 8.47 7.81 3ilsA1 GLN 2093 HA 0.02 0.18 0.67 -0.75 4.36 4.47 3ilsA1 GLN 2093 HB2 0.12 0.13 0.17 -0.04 2.15 2.53 3ilsA1 GLN 2093 HB3 0.06 -0.05 0.11 -0.04 2.02 2.09 3ilsA1 GLN 2093 HG2 0.07 0.06 -0.04 -0.04 2.40 2.45 3ilsA1 GLN 2093 HG3 0.09 0.00 -0.01 -0.04 2.39 2.44 3ilsA1 GLN 2093 HE21 0.05 0.08 -0.08 -0.04 6.97 6.98 3ilsA1 GLN 2093 HE22 0.09 -0.01 -0.06 -0.04 7.69 7.67 3ilsA1 LYS 2094 H 0.01 0.21 0.16 -0.55 8.42 8.24 3ilsA1 LYS 2094 HA -0.01 0.10 0.30 -0.75 4.32 3.96 3ilsA1 LYS 2094 HB2 -0.02 0.03 0.03 -0.04 1.87 1.87 3ilsA1 LYS 2094 HB3 -0.01 0.08 0.14 -0.04 1.79 1.96 3ilsA1 LYS 2094 HG2 0.00 -0.10 0.12 -0.04 1.46 1.44 3ilsA1 LYS 2094 HG3 -0.02 0.02 -0.05 -0.04 1.46 1.37 3ilsA1 LYS 2094 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 3ilsA1 LYS 2094 HD3 -0.00 0.04 0.05 -0.04 1.68 1.73 3ilsA1 LYS 2094 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 3ilsA1 LYS 2094 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3ilsA1 GLU 2095 H -0.01 0.01 -0.47 -0.55 8.60 7.58 3ilsA1 GLU 2095 HA -0.16 0.04 0.34 -0.75 4.29 3.76 3ilsA1 GLU 2095 HB2 -0.05 0.01 0.04 -0.04 2.09 2.04 3ilsA1 GLU 2095 HB3 -0.54 0.03 -0.00 -0.04 1.99 1.45 3ilsA1 GLU 2095 HG2 -0.02 0.02 0.02 -0.04 2.34 2.33 3ilsA1 GLU 2095 HG3 -0.08 0.02 0.03 -0.04 2.34 2.27 3ilsA1 HIS 2096 H 0.07 0.54 -0.11 -0.55 8.41 8.36 3ilsA1 HIS 2096 HA -0.01 0.20 1.05 -0.75 4.63 5.13 3ilsA1 HIS 2096 HB2 -0.01 0.14 0.02 -0.04 3.26 3.36 3ilsA1 HIS 2096 HB3 0.00 -0.09 0.03 -0.04 3.20 3.10 3ilsA1 HIS 2096 HD2 0.02 0.04 -0.16 -0.04 6.97 6.82 3ilsA1 HIS 2096 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 3ilsA1 VAL 2097 H 0.03 0.55 -0.05 -0.55 8.24 8.22 3ilsA1 VAL 2097 HA -0.03 0.10 0.30 -0.75 4.13 3.74 3ilsA1 VAL 2097 HB -0.03 0.07 -0.40 -0.04 2.12 1.71 3ilsA1 VAL 2097 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 3ilsA1 VAL 2097 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 3ilsA1 SER 2098 H -0.01 0.21 -0.52 -0.55 8.46 7.60 3ilsA1 SER 2098 HA -0.01 0.04 0.40 -0.75 4.49 4.17 3ilsA1 SER 2098 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 3ilsA1 SER 2098 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 3ilsA1 ILE 2099 H 0.01 0.64 -0.09 -0.55 8.25 8.26 3ilsA1 ILE 2099 HA -0.00 0.05 0.41 -0.75 4.18 3.88 3ilsA1 ILE 2099 HB 0.01 -0.05 -0.00 -0.04 1.89 1.82 3ilsA1 ILE 2099 HG12 0.03 0.35 0.05 -0.04 1.49 1.88 3ilsA1 ILE 2099 HG13 0.00 -0.04 -0.28 -0.04 1.21 0.85 3ilsA1 ILE 2099 HG23 0.04 0.03 0.05 -0.04 0.93 1.01 3ilsA1 ILE 2099 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 3ilsA1 ILE 2100 H -0.02 0.35 -0.33 -0.55 8.25 7.71 3ilsA1 ILE 2100 HA -0.04 0.03 0.38 -0.75 4.18 3.80 3ilsA1 ILE 2100 HB -0.04 0.26 0.11 -0.04 1.89 2.18 3ilsA1 ILE 2100 HG12 -0.06 -0.07 -0.09 -0.04 1.49 1.23 3ilsA1 ILE 2100 HG13 -0.04 0.03 -0.05 -0.04 1.21 1.11 3ilsA1 ILE 2100 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.64 3ilsA1 ILE 2100 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.57 3ilsA1 SER 2101 H -0.02 0.35 -0.08 -0.55 8.46 8.15 3ilsA1 SER 2101 HA -0.03 0.04 0.38 -0.75 4.49 4.12 3ilsA1 SER 2101 HB2 -0.02 -0.01 -0.15 -0.04 3.95 3.73 3ilsA1 SER 2101 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.92 3ilsA1 ASP 2102 H -0.02 0.49 -0.34 -0.55 8.40 7.98 3ilsA1 ASP 2102 HA -0.02 0.02 0.43 -0.75 4.63 4.31 3ilsA1 ASP 2102 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 3ilsA1 ASP 2102 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.57 3ilsA1 LEU 2103 H -0.03 0.42 -0.30 -0.55 8.37 7.92 3ilsA1 LEU 2103 HA -0.03 0.02 0.38 -0.75 4.35 3.97 3ilsA1 LEU 2103 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 3ilsA1 LEU 2103 HB3 -0.04 0.18 0.14 -0.04 1.64 1.87 3ilsA1 LEU 2103 HG -0.06 -0.03 -0.28 -0.04 1.64 1.24 3ilsA1 LEU 2103 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 3ilsA1 LEU 2103 HD23 -0.09 -0.04 -0.21 -0.04 0.89 0.51 3ilsA1 ILE 2104 H -0.04 0.48 -0.19 -0.55 8.25 7.95 3ilsA1 ILE 2104 HA -0.05 0.03 0.31 -0.75 4.18 3.72 3ilsA1 ILE 2104 HB -0.05 0.09 0.04 -0.04 1.89 1.93 3ilsA1 ILE 2104 HG12 -0.06 -0.04 -0.09 -0.04 1.49 1.25 3ilsA1 ILE 2104 HG13 -0.05 0.18 -0.01 -0.04 1.21 1.29 3ilsA1 ILE 2104 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 3ilsA1 ILE 2104 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.59 3ilsA1 ASP 2105 H -0.04 0.48 -0.31 -0.55 8.40 7.98 3ilsA1 ASP 2105 HA -0.04 -0.02 0.26 -0.75 4.63 4.08 3ilsA1 ASP 2105 HB2 -0.03 0.18 0.11 -0.04 2.71 2.93 3ilsA1 ASP 2105 HB3 -0.03 -0.03 -0.04 -0.04 2.70 2.55 3ilsA1 ARG 2106 H -0.03 0.34 -0.44 -0.55 8.46 7.77 3ilsA1 ARG 2106 HA -0.02 0.03 0.48 -0.75 4.34 4.07 3ilsA1 ARG 2106 HB2 -0.02 0.11 0.18 -0.04 1.90 2.12 3ilsA1 ARG 2106 HB3 -0.02 -0.04 -0.03 -0.04 1.80 1.67 3ilsA1 ARG 2106 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 3ilsA1 ARG 2106 HG3 -0.02 0.27 0.02 -0.04 1.67 1.91 3ilsA1 ARG 2106 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 3ilsA1 ARG 2106 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 3ilsA1 VAL 2107 H -0.03 0.62 0.04 -0.55 8.24 8.31 3ilsA1 VAL 2107 HA -0.03 0.02 0.35 -0.75 4.13 3.72 3ilsA1 VAL 2107 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 3ilsA1 VAL 2107 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 3ilsA1 VAL 2107 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 3ilsA1 MET 2108 H -0.04 0.44 -0.39 -0.55 8.47 7.92 3ilsA1 MET 2108 HA -0.04 0.21 0.77 -0.75 4.52 4.71 3ilsA1 MET 2108 HB2 -0.08 0.03 -0.11 -0.04 2.15 1.95 3ilsA1 MET 2108 HB3 -0.16 -0.07 -0.00 -0.04 2.03 1.76 3ilsA1 MET 2108 HG2 -0.03 0.04 -0.22 -0.04 2.63 2.38 3ilsA1 MET 2108 HG3 -0.04 -0.00 -0.17 -0.04 2.56 2.30 3ilsA1 MET 2108 HE3 -0.40 0.01 -0.24 -0.04 2.10 1.43 3ilsA1 ALA 2109 H -0.03 0.27 -0.51 -0.55 8.40 7.58 3ilsA1 ALA 2109 HA -0.04 -0.04 0.18 -0.75 4.34 3.69 3ilsA1 ALA 2109 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53