============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 5 0.900 -0.090 36.751 41.646 -99.200 -91.000 TYR 6 0.840 3.169 42.937 40.015 -99.200 -91.000 PHE 10 1.000 2.244 40.567 25.062 -99.200 -91.000 PHE 11 1.000 2.002 49.318 27.448 -99.200 -91.000 PHE 16 1.000 10.450 45.646 32.219 -99.200 -91.000 TYR 30 0.840 15.188 54.661 31.689 -99.200 -91.000 PHE 38 1.000 8.051 50.061 39.661 -99.200 -91.000 PHE 62 1.000 15.055 59.230 34.554 -99.200 -91.000 HIS 65 0.900 19.592 65.234 26.138 -99.200 -91.000 PHE 73 1.000 14.275 62.511 38.274 -99.200 -91.000 PHE 76 1.000 18.007 55.332 37.341 -99.200 -91.000 TYR 82 0.840 15.833 48.546 49.185 -99.200 -91.000 PHE 83 1.000 19.303 48.898 44.557 -99.200 -91.000 PHE 92 1.000 10.593 61.595 48.005 -99.200 -91.000 TYR 119 0.840 20.369 38.826 24.226 -99.200 -91.000 TRP 135 1.040 24.606 50.877 45.645 -99.200 -91.000 TRP6 135 1.020 23.845 51.262 43.440 -99.200 -91.000 HIS 146 0.900 20.091 45.478 64.170 -99.200 -91.000 PHE 147 1.000 27.860 42.281 61.440 -99.200 -91.000 TYR 164 0.840 29.674 31.293 53.678 -99.200 -91.000 PHE 190 1.000 22.018 37.971 56.476 -99.200 -91.000 TYR 194 0.840 25.127 34.462 53.527 -99.200 -91.000 TYR 201 0.840 30.800 19.538 35.901 -99.200 -91.000 TYR 234 0.840 11.357 42.379 49.524 -99.200 -91.000 PHE 236 1.000 6.262 44.537 50.743 -99.200 -91.000 TRP 242 1.040 19.676 29.048 45.914 -99.200 -91.000 TRP6 242 1.020 21.935 29.618 46.317 -99.200 -91.000 TRP 243 1.040 17.309 32.883 38.450 -99.200 -91.000 TRP6 243 1.020 17.656 34.748 39.860 -99.200 -91.000 TYR 255 0.840 26.605 26.767 25.771 -99.200 -91.000 TYR 269 0.840 17.632 21.046 41.313 -99.200 -91.000 PHE 273 1.000 24.762 21.710 26.906 -99.200 -91.000 HIS 281 0.900 32.456 26.251 21.830 -99.200 -91.000 TRP 286 1.040 28.415 31.993 36.666 -99.200 -91.000 TRP6 286 1.020 28.463 31.684 34.320 -99.200 -91.000 TYR 292 0.840 19.840 35.080 52.190 -99.200 -91.000 PHE 301 1.000 31.537 22.081 32.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hibA1 LEU 1851 HA 0.06 -0.10 0.20 -0.75 4.35 3.76 3hibA1 LEU 1851 HB2 -0.12 0.42 0.14 -0.04 1.64 2.04 3hibA1 LEU 1851 HB3 0.32 -0.06 -0.05 -0.04 1.64 1.81 3hibA1 LEU 1851 HG -0.05 0.01 0.07 -0.04 1.64 1.63 3hibA1 LEU 1851 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.81 3hibA1 LEU 1851 HD23 0.06 -0.03 0.07 -0.04 0.89 0.95 3hibA1 ILE 1852 H 0.15 0.16 0.10 -0.55 8.25 8.12 3hibA1 ILE 1852 HA 0.10 0.16 0.96 -0.75 4.18 4.65 3hibA1 ILE 1852 HB 0.06 -0.05 0.10 -0.04 1.89 1.95 3hibA1 ILE 1852 HG12 0.05 0.04 -0.05 -0.04 1.49 1.49 3hibA1 ILE 1852 HG13 0.07 -0.02 -0.45 -0.04 1.21 0.76 3hibA1 ILE 1852 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 3hibA1 ILE 1852 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 3hibA1 ALA 1853 H 0.00 0.21 0.12 -0.55 8.40 8.19 3hibA1 ALA 1853 HA -0.52 0.04 0.58 -0.75 4.34 3.68 3hibA1 ALA 1853 HB3 -0.25 0.07 0.11 -0.04 1.41 1.30 3hibA1 SER 1854 H -0.14 0.11 0.19 -0.55 8.46 8.08 3hibA1 SER 1854 HA 0.02 -0.05 0.41 -0.75 4.49 4.12 3hibA1 SER 1854 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 3hibA1 SER 1854 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 3hibA1 HIS 1855 H 0.13 0.01 0.19 -0.55 8.41 8.20 3hibA1 HIS 1855 HA -0.01 0.14 0.42 -0.75 4.63 4.42 3hibA1 HIS 1855 HB2 -0.01 0.04 0.12 -0.04 3.26 3.38 3hibA1 HIS 1855 HB3 0.01 -0.06 0.04 -0.04 3.20 3.15 3hibA1 HIS 1855 HD2 -0.05 0.06 0.04 -0.04 6.97 6.97 3hibA1 HIS 1855 HE1 -0.02 -0.05 -0.16 -0.04 7.75 7.47 3hibA1 TYR 1856 H -1.24 0.30 0.20 -0.55 8.29 7.00 3hibA1 TYR 1856 HA -0.18 -0.01 0.39 -0.75 4.56 4.01 3hibA1 TYR 1856 HB2 -0.12 -0.08 0.10 -0.04 3.06 2.93 3hibA1 TYR 1856 HB3 -0.14 0.31 -0.29 -0.04 2.98 2.82 3hibA1 TYR 1856 HD2 -0.15 0.19 -0.37 -0.04 7.15 6.78 3hibA1 TYR 1856 HE2 -0.15 -0.03 -0.03 -0.04 6.85 6.60 3hibA1 GLY 1857 H 0.06 0.19 0.12 -0.55 8.43 8.25 3hibA1 GLY 1857 HA2 -0.19 0.19 0.92 -0.51 4.01 4.41 3hibA1 GLY 1857 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 3hibA1 VAL 1858 H -0.12 0.18 0.05 -0.55 8.24 7.79 3hibA1 VAL 1858 HA 0.14 0.01 0.41 -0.75 4.13 3.93 3hibA1 VAL 1858 HB -0.07 0.01 0.02 -0.04 2.12 2.04 3hibA1 VAL 1858 HG13 -0.19 0.02 -0.06 -0.04 0.97 0.70 3hibA1 VAL 1858 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.78 3hibA1 SER 1859 H 0.01 0.05 0.20 -0.55 8.46 8.17 3hibA1 SER 1859 HA 0.07 0.18 0.44 -0.75 4.49 4.42 3hibA1 SER 1859 HB2 0.10 -0.03 0.16 -0.04 3.95 4.15 3hibA1 SER 1859 HB3 0.04 0.16 0.17 -0.04 3.93 4.26 3hibA1 PHE 1860 H 0.22 0.22 0.20 -0.55 8.34 8.43 3hibA1 PHE 1860 HA -0.01 0.16 0.44 -0.75 4.62 4.46 3hibA1 PHE 1860 HB2 0.01 0.08 0.15 -0.04 3.15 3.36 3hibA1 PHE 1860 HB3 0.04 -0.03 0.12 -0.04 3.06 3.15 3hibA1 PHE 1860 HD2 0.03 0.01 -0.03 -0.04 7.28 7.24 3hibA1 PHE 1860 HE2 0.02 0.04 -0.02 -0.04 7.38 7.38 3hibA1 PHE 1860 HZ 0.02 0.04 -0.01 -0.04 7.32 7.32 3hibA1 PHE 1861 H 0.25 0.07 -0.15 -0.55 8.34 7.95 3hibA1 PHE 1861 HA -0.11 0.13 0.41 -0.75 4.62 4.29 3hibA1 PHE 1861 HB2 0.02 0.04 0.10 -0.04 3.15 3.26 3hibA1 PHE 1861 HB3 -0.04 -0.06 0.05 -0.04 3.06 2.97 3hibA1 PHE 1861 HD2 -0.02 -0.03 0.00 -0.04 7.28 7.19 3hibA1 PHE 1861 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 3hibA1 PHE 1861 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 3hibA1 THR 1862 H -0.08 0.14 -0.36 -0.55 8.28 7.43 3hibA1 THR 1862 HA -0.42 0.10 0.52 -0.75 4.39 3.83 3hibA1 THR 1862 HB -0.28 0.15 0.09 -0.04 4.32 4.24 3hibA1 THR 1862 HG23 -0.93 0.03 -0.08 -0.04 1.22 0.20 3hibA1 ILE 1863 H -0.28 0.35 -0.21 -0.55 8.25 7.56 3hibA1 ILE 1863 HA -0.28 0.06 0.41 -0.75 4.18 3.62 3hibA1 ILE 1863 HB -0.32 0.07 0.17 -0.04 1.89 1.77 3hibA1 ILE 1863 HG12 -0.12 -0.01 -0.02 -0.04 1.49 1.30 3hibA1 ILE 1863 HG13 -0.13 0.12 -0.09 -0.04 1.21 1.06 3hibA1 ILE 1863 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.68 3hibA1 ILE 1863 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.83 3hibA1 GLN 1864 H -0.46 0.52 -0.18 -0.55 8.47 7.82 3hibA1 GLN 1864 HA -0.25 0.04 0.35 -0.75 4.36 3.75 3hibA1 GLN 1864 HB2 -0.30 0.11 0.14 -0.04 2.15 2.05 3hibA1 GLN 1864 HB3 -0.18 -0.02 -0.01 -0.04 2.02 1.77 3hibA1 GLN 1864 HG2 -0.57 -0.02 0.02 -0.04 2.40 1.79 3hibA1 GLN 1864 HG3 -0.98 0.25 0.05 -0.04 2.39 1.67 3hibA1 GLN 1864 HE21 0.27 -0.01 -0.03 -0.04 6.97 7.15 3hibA1 GLN 1864 HE22 0.07 -0.09 -0.20 -0.04 7.69 7.44 3hibA1 SER 1865 H -0.32 0.35 -0.24 -0.55 8.46 7.70 3hibA1 SER 1865 HA -0.12 0.03 0.39 -0.75 4.49 4.03 3hibA1 SER 1865 HB2 -0.41 0.01 0.13 -0.04 3.95 3.64 3hibA1 SER 1865 HB3 -0.16 0.05 0.14 -0.04 3.93 3.91 3hibA1 PHE 1866 H 0.05 0.59 -0.16 -0.55 8.34 8.27 3hibA1 PHE 1866 HA -0.07 0.01 0.38 -0.75 4.62 4.18 3hibA1 PHE 1866 HB2 -0.08 0.08 0.14 -0.04 3.15 3.26 3hibA1 PHE 1866 HB3 -0.04 -0.02 -0.08 -0.04 3.06 2.88 3hibA1 PHE 1866 HD2 -0.06 -0.07 -0.15 -0.04 7.28 6.95 3hibA1 PHE 1866 HE2 -0.03 0.03 -0.08 -0.04 7.38 7.27 3hibA1 PHE 1866 HZ 0.01 0.04 0.01 -0.04 7.32 7.34 3hibA1 VAL 1867 H 0.04 0.61 -0.13 -0.55 8.24 8.21 3hibA1 VAL 1867 HA 0.05 0.01 0.36 -0.75 4.13 3.79 3hibA1 VAL 1867 HB -0.04 0.07 0.16 -0.04 2.12 2.27 3hibA1 VAL 1867 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 3hibA1 VAL 1867 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 3hibA1 SER 1868 H -0.01 0.50 -0.19 -0.55 8.46 8.21 3hibA1 SER 1868 HA 0.00 -0.00 0.40 -0.75 4.49 4.14 3hibA1 SER 1868 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.94 3hibA1 SER 1868 HB3 -0.03 0.10 0.16 -0.04 3.93 4.13 3hibA1 SER 1869 H 0.01 0.35 -0.28 -0.55 8.46 8.00 3hibA1 SER 1869 HA -0.00 0.08 0.71 -0.75 4.49 4.52 3hibA1 SER 1869 HB2 -0.03 0.06 0.10 -0.04 3.95 4.05 3hibA1 SER 1869 HB3 -0.02 -0.10 0.01 -0.04 3.93 3.79 3hibA1 LEU 1870 H 0.00 0.57 0.00 -0.55 8.37 8.40 3hibA1 LEU 1870 HA -0.04 0.00 0.70 -0.75 4.35 4.26 3hibA1 LEU 1870 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 3hibA1 LEU 1870 HB3 0.00 -0.05 -0.00 -0.04 1.64 1.55 3hibA1 LEU 1870 HG -0.10 0.05 0.01 -0.04 1.64 1.56 3hibA1 LEU 1870 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.73 3hibA1 LEU 1870 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3hibA1 SER 1871 H -0.07 0.14 0.25 -0.55 8.46 8.23 3hibA1 SER 1871 HA -0.10 0.26 0.64 -0.75 4.49 4.54 3hibA1 SER 1871 HB2 -0.14 -0.01 0.16 -0.04 3.95 3.92 3hibA1 SER 1871 HB3 -0.07 0.20 -0.23 -0.04 3.93 3.79 3hibA1 ASN 1872 H -0.62 0.22 0.16 -0.55 8.53 7.75 3hibA1 ASN 1872 HA -0.74 0.07 0.42 -0.75 4.76 3.75 3hibA1 ASN 1872 HB2 -0.37 0.05 0.17 -0.04 2.88 2.69 3hibA1 ASN 1872 HB3 -1.19 0.06 0.16 -0.04 2.79 1.77 3hibA1 ASN 1872 HD21 -0.11 -0.02 -0.06 -0.04 7.03 6.80 3hibA1 ASN 1872 HD22 -0.13 0.05 -0.07 -0.04 7.74 7.55 3hibA1 THR 1873 H -0.20 -0.03 -0.43 -0.55 8.28 7.07 3hibA1 THR 1873 HA -0.11 0.26 0.90 -0.75 4.39 4.69 3hibA1 THR 1873 HB -0.07 -0.00 0.09 -0.04 4.32 4.30 3hibA1 THR 1873 HG23 -0.09 -0.00 -0.08 -0.04 1.22 1.01 3hibA1 SER 1874 H -0.12 0.27 -0.17 -0.55 8.46 7.89 3hibA1 SER 1874 HA -0.05 -0.04 0.40 -0.75 4.49 4.04 3hibA1 SER 1874 HB2 -0.07 0.10 0.09 -0.04 3.95 4.03 3hibA1 SER 1874 HB3 -0.05 0.05 0.05 -0.04 3.93 3.94 3hibA1 THR 1875 H -0.02 -0.02 0.20 -0.55 8.28 7.88 3hibA1 THR 1875 HA -0.03 0.28 0.81 -0.75 4.39 4.70 3hibA1 THR 1875 HB -0.00 -0.07 0.18 -0.04 4.32 4.38 3hibA1 THR 1875 HG23 -0.02 0.05 0.03 -0.04 1.22 1.23 3hibA1 LEU 1876 H 0.00 0.15 0.13 -0.55 8.37 8.10 3hibA1 LEU 1876 HA 0.00 0.16 0.29 -0.75 4.35 4.04 3hibA1 LEU 1876 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 3hibA1 LEU 1876 HB3 0.06 -0.10 0.11 -0.04 1.64 1.67 3hibA1 LEU 1876 HG 0.01 0.09 0.02 -0.04 1.64 1.71 3hibA1 LEU 1876 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 3hibA1 LEU 1876 HD23 0.17 0.01 -0.25 -0.04 0.89 0.78 3hibA1 LYS 1877 H 0.07 -0.01 -0.15 -0.55 8.42 7.78 3hibA1 LYS 1877 HA 0.22 0.12 0.35 -0.75 4.32 4.26 3hibA1 LYS 1877 HB2 0.13 0.01 0.05 -0.04 1.87 2.02 3hibA1 LYS 1877 HB3 0.08 -0.09 0.03 -0.04 1.79 1.76 3hibA1 LYS 1877 HG2 0.15 -0.01 -0.37 -0.04 1.46 1.19 3hibA1 LYS 1877 HG3 0.40 0.04 -0.07 -0.04 1.46 1.78 3hibA1 LYS 1877 HD2 0.17 0.24 -0.03 -0.04 1.69 2.02 3hibA1 LYS 1877 HD3 0.13 -0.04 0.01 -0.04 1.68 1.73 3hibA1 LYS 1877 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.91 3hibA1 LYS 1877 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 3hibA1 ASN 1878 H 0.05 -0.06 -0.31 -0.55 8.53 7.66 3hibA1 ASN 1878 HA 0.07 0.03 0.23 -0.75 4.76 4.33 3hibA1 ASN 1878 HB2 -0.00 0.10 0.18 -0.04 2.88 3.11 3hibA1 ASN 1878 HB3 -0.00 0.06 0.13 -0.04 2.79 2.94 3hibA1 ASN 1878 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.98 3hibA1 ASN 1878 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.66 3hibA1 LEU 1880 HA 0.12 -0.06 0.29 -0.75 4.35 3.94 3hibA1 LEU 1880 HB2 0.15 0.04 0.09 -0.04 1.64 1.88 3hibA1 LEU 1880 HB3 0.36 0.04 0.06 -0.04 1.64 2.06 3hibA1 LEU 1880 HG 0.14 -0.06 -0.16 -0.04 1.64 1.52 3hibA1 LEU 1880 HD13 0.12 -0.01 0.00 -0.04 0.93 1.00 3hibA1 LEU 1880 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 3hibA1 TYR 1881 H 0.36 0.68 -0.79 -0.55 8.29 7.99 3hibA1 TYR 1881 HA 0.11 -0.03 0.38 -0.75 4.56 4.27 3hibA1 TYR 1881 HB2 -0.31 0.00 0.03 -0.04 3.06 2.75 3hibA1 TYR 1881 HB3 -0.10 0.12 0.13 -0.04 2.98 3.09 3hibA1 TYR 1881 HD2 -0.42 0.03 -0.06 -0.04 7.15 6.66 3hibA1 TYR 1881 HE2 -0.37 -0.03 -0.09 -0.04 6.85 6.33 3hibA1 VAL 1882 H -0.03 0.83 0.30 -0.55 8.24 8.79 3hibA1 VAL 1882 HA -0.36 -0.01 0.34 -0.75 4.13 3.34 3hibA1 VAL 1882 HB -0.29 0.02 -0.04 -0.04 2.12 1.77 3hibA1 VAL 1882 HG13 -0.81 -0.01 -0.20 -0.04 0.97 -0.09 3hibA1 VAL 1882 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.85 3hibA1 LEU 1883 H -0.17 0.21 -0.32 -0.55 8.37 7.54 3hibA1 LEU 1883 HA -0.09 -0.05 0.28 -0.75 4.35 3.74 3hibA1 LEU 1883 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 3hibA1 LEU 1883 HB3 0.08 0.24 0.06 -0.04 1.64 1.98 3hibA1 LEU 1883 HG 0.38 -0.08 -0.13 -0.04 1.64 1.77 3hibA1 LEU 1883 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.97 3hibA1 LEU 1883 HD23 0.15 0.02 -0.07 -0.04 0.89 0.96 3hibA1 SER 1884 H 0.02 0.57 -0.31 -0.55 8.46 8.20 3hibA1 SER 1884 HA -0.01 -0.02 0.30 -0.75 4.49 4.01 3hibA1 SER 1884 HB2 0.09 -0.11 0.14 -0.04 3.95 4.02 3hibA1 SER 1884 HB3 0.21 0.13 0.08 -0.04 3.93 4.31 3hibA1 THR 1885 H -0.07 0.61 -0.45 -0.55 8.28 7.82 3hibA1 THR 1885 HA 0.04 0.01 0.64 -0.75 4.39 4.32 3hibA1 THR 1885 HB -0.03 -0.14 0.09 -0.04 4.32 4.20 3hibA1 THR 1885 HG23 -0.51 0.06 -0.04 -0.04 1.22 0.69 3hibA1 ALA 1886 H 0.34 0.54 -0.20 -0.55 8.40 8.54 3hibA1 ALA 1886 HA 0.07 -0.06 0.42 -0.75 4.34 4.01 3hibA1 ALA 1886 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 3hibA1 VAL 1887 H -0.01 0.10 0.21 -0.55 8.24 7.99 3hibA1 VAL 1887 HA 0.09 0.14 0.38 -0.75 4.13 3.98 3hibA1 VAL 1887 HB 0.22 0.05 0.14 -0.04 2.12 2.48 3hibA1 VAL 1887 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 3hibA1 VAL 1887 HG23 0.11 0.01 0.04 -0.04 0.95 1.08 3hibA1 GLU 1888 H -0.13 0.01 -0.37 -0.55 8.60 7.57 3hibA1 GLU 1888 HA -0.18 0.05 0.33 -0.75 4.29 3.73 3hibA1 GLU 1888 HB2 -0.44 0.01 -0.02 -0.04 2.09 1.60 3hibA1 GLU 1888 HB3 -0.55 0.12 -0.07 -0.04 1.99 1.45 3hibA1 GLU 1888 HG2 -0.35 0.10 -0.02 -0.04 2.34 2.03 3hibA1 GLU 1888 HG3 -0.31 0.03 0.04 -0.04 2.34 2.06 3hibA1 PHE 1889 H -0.06 0.52 -0.41 -0.55 8.34 7.84 3hibA1 PHE 1889 HA -0.04 0.12 0.48 -0.75 4.62 4.42 3hibA1 PHE 1889 HB2 0.02 0.19 -0.02 -0.04 3.15 3.30 3hibA1 PHE 1889 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 3hibA1 PHE 1889 HD2 0.01 0.04 -0.04 -0.04 7.28 7.26 3hibA1 PHE 1889 HE2 0.04 0.23 -0.02 -0.04 7.38 7.59 3hibA1 PHE 1889 HZ 0.05 0.01 -0.11 -0.04 7.32 7.22 3hibA1 GLU 1890 H 0.06 0.59 -0.36 -0.55 8.60 8.34 3hibA1 GLU 1890 HA 0.08 0.05 0.39 -0.75 4.29 4.05 3hibA1 GLU 1890 HB2 0.03 0.15 0.12 -0.04 2.09 2.35 3hibA1 GLU 1890 HB3 0.04 -0.05 0.14 -0.04 1.99 2.07 3hibA1 GLU 1890 HG2 0.07 -0.07 0.04 -0.04 2.34 2.34 3hibA1 GLU 1890 HG3 0.09 0.05 0.07 -0.04 2.34 2.50 3hibA1 SER 1891 H 0.02 0.22 -0.71 -0.55 8.46 7.45 3hibA1 SER 1891 HA 0.01 0.08 0.63 -0.75 4.49 4.45 3hibA1 SER 1891 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 3hibA1 SER 1891 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 3hibA1 VAL 1892 H 0.07 0.59 -0.16 -0.55 8.24 8.19 3hibA1 VAL 1892 HA 0.04 0.08 0.58 -0.75 4.13 4.08 3hibA1 VAL 1892 HB 0.05 0.01 0.09 -0.04 2.12 2.23 3hibA1 VAL 1892 HG13 0.00 0.01 -0.05 -0.04 0.97 0.90 3hibA1 VAL 1892 HG23 0.14 -0.02 -0.01 -0.04 0.95 1.02 3hibA1 PRO 1893 HA 0.03 0.04 0.36 -0.51 4.44 4.37 3hibA1 PRO 1893 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.22 3hibA1 PRO 1893 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 3hibA1 PRO 1893 HG2 0.03 -0.00 0.06 -0.04 2.03 2.08 3hibA1 PRO 1893 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 3hibA1 PRO 1893 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 3hibA1 PRO 1893 HD3 0.03 0.31 0.31 -0.04 3.65 4.26 3hibA1 LEU 1894 H 0.04 0.23 0.09 -0.55 8.37 8.18 3hibA1 LEU 1894 HA 0.06 0.12 0.79 -0.75 4.35 4.57 3hibA1 LEU 1894 HB2 0.04 0.11 -0.06 -0.04 1.64 1.68 3hibA1 LEU 1894 HB3 0.04 -0.02 0.13 -0.04 1.64 1.75 3hibA1 LEU 1894 HG 0.05 -0.06 -0.16 -0.04 1.64 1.44 3hibA1 LEU 1894 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 3hibA1 LEU 1894 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.65 3hibA1 ARG 1895 H 0.09 0.15 0.02 -0.55 8.46 8.17 3hibA1 ARG 1895 HA 0.03 0.22 0.84 -0.75 4.34 4.68 3hibA1 ARG 1895 HB2 0.04 -0.01 -0.06 -0.04 1.90 1.83 3hibA1 ARG 1895 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 3hibA1 ARG 1895 HG2 0.03 0.05 -0.15 -0.04 1.67 1.56 3hibA1 ARG 1895 HG3 0.06 -0.02 -0.20 -0.04 1.67 1.47 3hibA1 ARG 1895 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 3hibA1 ARG 1895 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3hibA1 LYS 1896 H 0.02 0.17 0.17 -0.55 8.42 8.22 3hibA1 LYS 1896 HA 0.02 0.03 0.46 -0.75 4.32 4.08 3hibA1 LYS 1896 HB2 0.01 0.05 0.15 -0.04 1.87 2.05 3hibA1 LYS 1896 HB3 0.01 0.02 0.17 -0.04 1.79 1.94 3hibA1 LYS 1896 HG2 0.01 0.01 -0.24 -0.04 1.46 1.21 3hibA1 LYS 1896 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 3hibA1 LYS 1896 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3hibA1 LYS 1896 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 3hibA1 LYS 1896 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3hibA1 LYS 1896 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 3hibA1 GLY 1897 H 0.03 0.11 0.20 -0.55 8.43 8.23 3hibA1 GLY 1897 HA2 0.03 -0.00 0.37 -0.51 4.01 3.89 3hibA1 GLY 1897 HA3 0.01 0.24 0.70 -0.51 4.01 4.46 3hibA1 ASP 1898 H 0.07 0.59 -0.29 -0.55 8.40 8.23 3hibA1 ASP 1898 HA 0.22 0.07 0.37 -0.75 4.63 4.55 3hibA1 ASP 1898 HB2 0.13 0.13 0.15 -0.04 2.71 3.07 3hibA1 ASP 1898 HB3 0.22 0.04 -0.02 -0.04 2.70 2.91 3hibA1 ARG 1899 H 0.09 0.11 -0.06 -0.55 8.46 8.05 3hibA1 ARG 1899 HA 0.20 0.14 0.36 -0.75 4.34 4.29 3hibA1 ARG 1899 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 3hibA1 ARG 1899 HB3 0.04 -0.08 0.05 -0.04 1.80 1.77 3hibA1 ARG 1899 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.45 3hibA1 ARG 1899 HG3 -0.02 0.17 0.02 -0.04 1.67 1.80 3hibA1 ARG 1899 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.06 3hibA1 ARG 1899 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 3hibA1 ALA 1900 H 0.07 0.05 -0.26 -0.55 8.40 7.72 3hibA1 ALA 1900 HA 0.07 0.06 0.37 -0.75 4.34 4.08 3hibA1 ALA 1900 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 3hibA1 LEU 1901 H 0.11 0.35 -0.22 -0.55 8.37 8.07 3hibA1 LEU 1901 HA 0.09 0.04 0.51 -0.75 4.35 4.23 3hibA1 LEU 1901 HB2 0.30 0.13 0.18 -0.04 1.64 2.21 3hibA1 LEU 1901 HB3 0.24 -0.02 0.02 -0.04 1.64 1.84 3hibA1 LEU 1901 HG 0.03 0.14 0.06 -0.04 1.64 1.83 3hibA1 LEU 1901 HD13 -0.24 -0.03 -0.04 -0.04 0.93 0.59 3hibA1 LEU 1901 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3hibA1 LEU 1902 H 0.16 0.61 -0.02 -0.55 8.37 8.58 3hibA1 LEU 1902 HA -0.06 0.02 0.44 -0.75 4.35 4.01 3hibA1 LEU 1902 HB2 0.14 0.06 0.12 -0.04 1.64 1.92 3hibA1 LEU 1902 HB3 -0.45 0.01 -0.03 -0.04 1.64 1.13 3hibA1 LEU 1902 HG -0.02 0.05 0.02 -0.04 1.64 1.65 3hibA1 LEU 1902 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 3hibA1 LEU 1902 HD23 -0.54 0.01 -0.02 -0.04 0.89 0.30 3hibA1 VAL 1903 H 0.16 0.55 -0.14 -0.55 8.24 8.26 3hibA1 VAL 1903 HA 0.23 0.04 0.41 -0.75 4.13 4.06 3hibA1 VAL 1903 HB 0.10 0.08 0.13 -0.04 2.12 2.38 3hibA1 VAL 1903 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 3hibA1 VAL 1903 HG23 0.15 0.02 -0.00 -0.04 0.95 1.08 3hibA1 LYS 1904 H 0.07 0.35 -0.26 -0.55 8.42 8.03 3hibA1 LYS 1904 HA 0.04 0.02 0.41 -0.75 4.32 4.03 3hibA1 LYS 1904 HB2 0.06 0.18 0.22 -0.04 1.87 2.28 3hibA1 LYS 1904 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.74 3hibA1 LYS 1904 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3hibA1 LYS 1904 HG3 0.04 0.09 0.09 -0.04 1.46 1.64 3hibA1 LYS 1904 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 3hibA1 LYS 1904 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 3hibA1 LYS 1904 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3hibA1 LYS 1904 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 3hibA1 LEU 1905 H 0.04 0.47 -0.07 -0.55 8.37 8.26 3hibA1 LEU 1905 HA 0.02 0.02 0.38 -0.75 4.35 4.02 3hibA1 LEU 1905 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 3hibA1 LEU 1905 HB3 -0.07 0.08 0.10 -0.04 1.64 1.72 3hibA1 LEU 1905 HG -0.04 0.01 -0.12 -0.04 1.64 1.45 3hibA1 LEU 1905 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.92 3hibA1 LEU 1905 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 3hibA1 SER 1906 H -0.01 0.51 -0.32 -0.55 8.46 8.09 3hibA1 SER 1906 HA -0.00 0.01 0.31 -0.75 4.49 4.05 3hibA1 SER 1906 HB2 0.09 -0.06 0.09 -0.04 3.95 4.02 3hibA1 SER 1906 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 3hibA1 LYS 1907 H 0.03 0.42 -0.48 -0.55 8.42 7.84 3hibA1 LYS 1907 HA 0.04 0.03 0.45 -0.75 4.32 4.08 3hibA1 LYS 1907 HB2 0.03 0.10 0.05 -0.04 1.87 2.00 3hibA1 LYS 1907 HB3 0.02 -0.09 0.10 -0.04 1.79 1.78 3hibA1 LYS 1907 HG2 0.04 0.23 0.17 -0.04 1.46 1.86 3hibA1 LYS 1907 HG3 0.03 -0.12 0.06 -0.04 1.46 1.39 3hibA1 LYS 1907 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 3hibA1 LYS 1907 HD3 0.05 0.01 -0.07 -0.04 1.68 1.62 3hibA1 LYS 1907 HE2 0.05 0.12 -0.05 -0.04 2.99 3.07 3hibA1 LYS 1907 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.88 3hibA1 ARG 1908 H 0.02 0.52 -0.32 -0.55 8.46 8.13 3hibA1 ARG 1908 HA 0.02 0.13 0.79 -0.75 4.34 4.52 3hibA1 ARG 1908 HB2 0.02 0.10 0.05 -0.04 1.90 2.04 3hibA1 ARG 1908 HB3 0.02 -0.06 0.13 -0.04 1.80 1.84 3hibA1 ARG 1908 HG2 0.02 -0.04 -0.08 -0.04 1.67 1.52 3hibA1 ARG 1908 HG3 0.02 0.03 -0.09 -0.04 1.67 1.60 3hibA1 ARG 1908 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.08 3hibA1 ARG 1908 HD3 0.03 0.01 0.00 -0.04 3.22 3.21 3hibA1 LEU 1909 H 0.03 0.32 -0.29 -0.55 8.37 7.88 3hibA1 LEU 1909 HA 0.06 0.18 0.84 -0.75 4.35 4.68 3hibA1 LEU 1909 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 3hibA1 LEU 1909 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.60 3hibA1 LEU 1909 HG 0.02 0.10 -0.25 -0.04 1.64 1.47 3hibA1 LEU 1909 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 3hibA1 LEU 1909 HD23 0.10 0.03 -0.24 -0.04 0.89 0.74 3hibA1 PRO 1910 HA -0.06 0.10 0.39 -0.51 4.44 4.35 3hibA1 PRO 1910 HB2 -0.34 -0.03 -0.04 -0.04 2.28 1.84 3hibA1 PRO 1910 HB3 -0.30 0.03 0.06 -0.04 2.02 1.77 3hibA1 PRO 1910 HG2 -0.21 -0.03 0.06 -0.04 2.03 1.81 3hibA1 PRO 1910 HG3 -0.94 0.04 0.04 -0.04 2.03 1.13 3hibA1 PRO 1910 HD2 0.20 0.10 0.16 -0.04 3.68 4.10 3hibA1 PRO 1910 HD3 -0.01 0.21 0.19 -0.04 3.65 3.99 3hibA1 LEU 1911 H 0.09 0.13 -0.13 -0.55 8.37 7.92 3hibA1 LEU 1911 HA 0.10 0.11 0.90 -0.75 4.35 4.71 3hibA1 LEU 1911 HB2 0.12 0.03 0.01 -0.04 1.64 1.77 3hibA1 LEU 1911 HB3 0.31 0.02 -0.05 -0.04 1.64 1.88 3hibA1 LEU 1911 HG 0.11 -0.04 -0.10 -0.04 1.64 1.57 3hibA1 LEU 1911 HD13 0.29 -0.01 -0.06 -0.04 0.93 1.11 3hibA1 LEU 1911 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 3hibA1 ARG 1912 H 0.15 0.09 0.11 -0.55 8.46 8.25 3hibA1 ARG 1912 HA 0.25 0.16 0.60 -0.75 4.34 4.60 3hibA1 ARG 1912 HB2 0.07 -0.08 0.04 -0.04 1.90 1.89 3hibA1 ARG 1912 HB3 0.10 0.07 -0.04 -0.04 1.80 1.89 3hibA1 ARG 1912 HG2 0.09 0.10 -0.06 -0.04 1.67 1.77 3hibA1 ARG 1912 HG3 0.07 0.04 -0.01 -0.04 1.67 1.73 3hibA1 ARG 1912 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.14 3hibA1 ARG 1912 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 3hibA1 PHE 1913 H 0.39 0.13 0.10 -0.55 8.34 8.40 3hibA1 PHE 1913 HA -0.55 0.11 0.39 -0.75 4.62 3.82 3hibA1 PHE 1913 HB2 0.26 0.02 0.06 -0.04 3.15 3.45 3hibA1 PHE 1913 HB3 0.19 -0.02 -0.04 -0.04 3.06 3.15 3hibA1 PHE 1913 HD2 -0.26 0.05 -0.16 -0.04 7.28 6.87 3hibA1 PHE 1913 HE2 0.08 0.08 -0.37 -0.04 7.38 7.14 3hibA1 PHE 1913 HZ 0.20 -0.10 -0.16 -0.04 7.32 7.23 3hibA1 PRO 1914 HA -0.32 -0.03 0.33 -0.51 4.44 3.92 3hibA1 PRO 1914 HB2 -0.80 -0.03 0.05 -0.04 2.28 1.46 3hibA1 PRO 1914 HB3 -0.54 0.01 0.01 -0.04 2.02 1.46 3hibA1 PRO 1914 HG2 -2.47 0.04 0.01 -0.04 2.03 -0.42 3hibA1 PRO 1914 HG3 -0.92 0.07 0.04 -0.04 2.03 1.17 3hibA1 PRO 1914 HD2 -2.38 0.07 0.08 -0.04 3.68 1.40 3hibA1 PRO 1914 HD3 -1.19 0.19 0.17 -0.04 3.65 2.78 3hibA1 GLU 1915 H -0.11 0.10 0.17 -0.55 8.60 8.21 3hibA1 GLU 1915 HA -0.08 0.13 0.34 -0.75 4.29 3.93 3hibA1 GLU 1915 HB2 -0.03 -0.11 0.11 -0.04 2.09 2.02 3hibA1 GLU 1915 HB3 -0.34 0.00 -0.04 -0.04 1.99 1.57 3hibA1 GLU 1915 HG2 -0.04 0.05 0.06 -0.04 2.34 2.37 3hibA1 GLU 1915 HG3 -0.04 0.00 0.10 -0.04 2.34 2.36 3hibA1 HIS 1916 H 0.01 0.07 -0.17 -0.55 8.41 7.77 3hibA1 HIS 1916 HA -0.03 0.16 0.61 -0.75 4.63 4.61 3hibA1 HIS 1916 HB2 -0.06 -0.01 0.06 -0.04 3.26 3.22 3hibA1 HIS 1916 HB3 -0.04 -0.00 0.15 -0.04 3.20 3.27 3hibA1 HIS 1916 HD2 -0.05 -0.02 -0.02 -0.04 6.97 6.84 3hibA1 HIS 1916 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.64 3hibA1 THR 1917 H -0.06 0.56 -0.69 -0.55 8.28 7.54 3hibA1 THR 1917 HA 0.01 0.08 0.87 -0.75 4.39 4.60 3hibA1 THR 1917 HB -0.26 0.21 -0.02 -0.04 4.32 4.20 3hibA1 THR 1917 HG23 0.11 0.02 -0.07 -0.04 1.22 1.23 3hibA1 SER 1918 H 0.06 0.10 0.09 -0.55 8.46 8.17 3hibA1 SER 1918 HA -0.02 0.06 0.39 -0.75 4.49 4.17 3hibA1 SER 1918 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 3hibA1 SER 1918 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 3hibA1 SER 1919 H -0.22 0.17 0.17 -0.55 8.46 8.03 3hibA1 SER 1919 HA -0.73 0.18 0.74 -0.75 4.49 3.92 3hibA1 SER 1919 HB2 -2.60 -0.01 0.16 -0.04 3.95 1.45 3hibA1 SER 1919 HB3 -1.15 0.15 0.05 -0.04 3.93 2.94 3hibA1 GLY 1920 H -0.11 0.06 -0.30 -0.55 8.43 7.54 3hibA1 GLY 1920 HA2 -0.07 0.15 0.66 -0.51 4.01 4.25 3hibA1 GLY 1920 HA3 -0.05 0.00 0.30 -0.51 4.01 3.75 3hibA1 SER 1921 H -0.02 0.10 -0.52 -0.55 8.46 7.47 3hibA1 SER 1921 HA 0.05 0.22 0.70 -0.75 4.49 4.70 3hibA1 SER 1921 HB2 0.11 -0.10 0.08 -0.04 3.95 4.01 3hibA1 SER 1921 HB3 0.09 0.07 -0.01 -0.04 3.93 4.04 3hibA1 VAL 1922 H 0.07 0.23 0.13 -0.55 8.24 8.11 3hibA1 VAL 1922 HA 0.03 0.10 0.42 -0.75 4.13 3.93 3hibA1 VAL 1922 HB 0.06 0.03 0.06 -0.04 2.12 2.22 3hibA1 VAL 1922 HG13 0.10 0.01 -0.22 -0.04 0.97 0.82 3hibA1 VAL 1922 HG23 0.03 0.06 -0.04 -0.04 0.95 0.95 3hibA1 SER 1923 H 0.11 -0.00 -0.23 -0.55 8.46 7.79 3hibA1 SER 1923 HA 0.07 0.36 0.38 -0.75 4.49 4.55 3hibA1 SER 1923 HB2 0.13 0.13 -0.01 -0.04 3.95 4.16 3hibA1 SER 1923 HB3 0.24 -0.14 -0.00 -0.04 3.93 3.98 3hibA1 PHE 1924 H 0.12 0.11 -0.46 -0.55 8.34 7.56 3hibA1 PHE 1924 HA -0.76 0.07 0.33 -0.75 4.62 3.51 3hibA1 PHE 1924 HB2 -0.46 -0.12 0.07 -0.04 3.15 2.60 3hibA1 PHE 1924 HB3 -0.23 0.14 0.02 -0.04 3.06 2.95 3hibA1 PHE 1924 HD2 -1.12 -0.00 -0.01 -0.04 7.28 6.10 3hibA1 PHE 1924 HE2 -0.13 -0.00 -0.05 -0.04 7.38 7.15 3hibA1 PHE 1924 HZ -0.07 0.01 -0.08 -0.04 7.32 7.14 3hibA1 LYS 1925 H -0.01 0.21 -0.31 -0.55 8.42 7.75 3hibA1 LYS 1925 HA -0.31 0.00 0.38 -0.75 4.32 3.64 3hibA1 LYS 1925 HB2 -0.10 -0.08 0.06 -0.04 1.87 1.71 3hibA1 LYS 1925 HB3 -0.09 0.18 0.15 -0.04 1.79 2.00 3hibA1 LYS 1925 HG2 -0.22 0.05 -0.34 -0.04 1.46 0.92 3hibA1 LYS 1925 HG3 -0.38 -0.09 -0.01 -0.04 1.46 0.94 3hibA1 LYS 1925 HD2 -0.05 0.11 -0.02 -0.04 1.69 1.69 3hibA1 LYS 1925 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 3hibA1 LYS 1925 HE2 -0.26 -0.07 -0.01 -0.04 2.99 2.60 3hibA1 LYS 1925 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.88 3hibA1 VAL 1926 H -0.13 0.57 -0.07 -0.55 8.24 8.06 3hibA1 VAL 1926 HA -0.30 0.01 0.38 -0.75 4.13 3.46 3hibA1 VAL 1926 HB -0.24 0.10 0.17 -0.04 2.12 2.11 3hibA1 VAL 1926 HG13 -0.75 0.00 -0.15 -0.04 0.97 0.04 3hibA1 VAL 1926 HG23 -0.57 0.02 0.00 -0.04 0.95 0.36 3hibA1 PHE 1927 H 0.11 0.66 -0.10 -0.55 8.34 8.45 3hibA1 PHE 1927 HA -0.01 0.06 0.32 -0.75 4.62 4.24 3hibA1 PHE 1927 HB2 0.29 0.06 0.07 -0.04 3.15 3.53 3hibA1 PHE 1927 HB3 0.08 0.02 0.09 -0.04 3.06 3.21 3hibA1 PHE 1927 HD2 0.19 0.03 -0.26 -0.04 7.28 7.21 3hibA1 PHE 1927 HE2 0.20 0.08 -0.36 -0.04 7.38 7.25 3hibA1 PHE 1927 HZ 0.15 -0.04 -0.33 -0.04 7.32 7.06 3hibA1 LEU 1928 H -0.13 0.46 -0.21 -0.55 8.37 7.94 3hibA1 LEU 1928 HA -0.22 0.07 0.47 -0.75 4.35 3.91 3hibA1 LEU 1928 HB2 -0.40 0.07 0.13 -0.04 1.64 1.39 3hibA1 LEU 1928 HB3 -0.27 -0.05 -0.04 -0.04 1.64 1.23 3hibA1 LEU 1928 HG -0.40 0.07 0.06 -0.04 1.64 1.32 3hibA1 LEU 1928 HD13 -0.91 -0.01 -0.03 -0.04 0.93 -0.07 3hibA1 LEU 1928 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 3hibA1 LEU 1929 H -0.28 0.74 0.01 -0.55 8.37 8.30 3hibA1 LEU 1929 HA -0.22 -0.00 0.42 -0.75 4.35 3.79 3hibA1 LEU 1929 HB2 -0.27 0.11 0.08 -0.04 1.64 1.51 3hibA1 LEU 1929 HB3 -0.22 -0.03 0.00 -0.04 1.64 1.36 3hibA1 LEU 1929 HG -0.44 0.15 0.09 -0.04 1.64 1.39 3hibA1 LEU 1929 HD13 -0.33 -0.01 -0.05 -0.04 0.93 0.50 3hibA1 LEU 1929 HD23 -0.49 -0.03 -0.05 -0.04 0.89 0.28 3hibA1 LEU 1930 H -0.29 0.52 -0.31 -0.55 8.37 7.75 3hibA1 LEU 1930 HA -0.46 0.06 0.45 -0.75 4.35 3.64 3hibA1 LEU 1930 HB2 -0.29 0.18 0.11 -0.04 1.64 1.60 3hibA1 LEU 1930 HB3 -0.50 -0.02 0.00 -0.04 1.64 1.08 3hibA1 LEU 1930 HG -0.29 0.03 0.04 -0.04 1.64 1.38 3hibA1 LEU 1930 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 3hibA1 LEU 1930 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.53 3hibA1 GLN 1931 H -0.30 0.35 -0.28 -0.55 8.47 7.70 3hibA1 GLN 1931 HA -0.18 0.03 0.44 -0.75 4.36 3.89 3hibA1 GLN 1931 HB2 -0.09 0.15 0.14 -0.04 2.15 2.31 3hibA1 GLN 1931 HB3 0.25 -0.08 0.00 -0.04 2.02 2.15 3hibA1 GLN 1931 HG2 0.14 -0.06 0.01 -0.04 2.40 2.44 3hibA1 GLN 1931 HG3 -0.40 0.30 0.07 -0.04 2.39 2.32 3hibA1 GLN 1931 HE21 -0.03 0.61 0.01 -0.04 6.97 7.52 3hibA1 GLN 1931 HE22 -0.97 0.02 -0.18 -0.04 7.69 6.52 3hibA1 ALA 1932 H -0.15 0.49 -0.19 -0.55 8.40 8.00 3hibA1 ALA 1932 HA 0.02 0.01 0.33 -0.75 4.34 3.94 3hibA1 ALA 1932 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 3hibA1 TYR 1933 H -0.17 0.37 -0.50 -0.55 8.29 7.45 3hibA1 TYR 1933 HA -0.15 0.03 0.39 -0.75 4.56 4.08 3hibA1 TYR 1933 HB2 -0.28 -0.01 0.10 -0.04 3.06 2.82 3hibA1 TYR 1933 HB3 -0.67 0.26 0.23 -0.04 2.98 2.75 3hibA1 TYR 1933 HD2 -0.41 -0.01 -0.01 -0.04 7.15 6.68 3hibA1 TYR 1933 HE2 0.03 0.11 -0.10 -0.04 6.85 6.85 3hibA1 PHE 1934 H -0.64 0.49 -0.09 -0.55 8.34 7.55 3hibA1 PHE 1934 HA -0.56 -0.00 -0.04 -0.75 4.62 3.26 3hibA1 PHE 1934 HB2 -1.35 0.03 0.03 -0.04 3.15 1.81 3hibA1 PHE 1934 HB3 -1.83 -0.14 -0.31 -0.04 3.06 0.75 3hibA1 PHE 1934 HD2 -0.85 -0.11 -0.09 -0.04 7.28 6.18 3hibA1 PHE 1934 HE2 -0.17 0.02 -0.03 -0.04 7.38 7.15 3hibA1 PHE 1934 HZ -0.12 -0.01 0.01 -0.04 7.32 7.16 3hibA1 SER 1935 H 0.08 0.57 -0.33 -0.55 8.46 8.23 3hibA1 SER 1935 HA 0.39 0.01 0.50 -0.75 4.49 4.63 3hibA1 SER 1935 HB2 0.19 0.02 0.02 -0.04 3.95 4.14 3hibA1 SER 1935 HB3 0.20 -0.06 0.07 -0.04 3.93 4.10 3hibA1 ARG 1936 H -0.03 0.31 -0.69 -0.55 8.46 7.50 3hibA1 ARG 1936 HA -0.02 0.08 0.32 -0.75 4.34 3.97 3hibA1 ARG 1936 HB2 0.02 0.05 -0.07 -0.04 1.90 1.86 3hibA1 ARG 1936 HB3 -0.01 -0.15 0.17 -0.04 1.80 1.77 3hibA1 ARG 1936 HG2 -0.11 0.12 0.07 -0.04 1.67 1.71 3hibA1 ARG 1936 HG3 -0.04 0.10 -0.22 -0.04 1.67 1.46 3hibA1 ARG 1936 HD2 -0.02 -0.12 -0.02 -0.04 3.22 3.02 3hibA1 ARG 1936 HD3 -0.03 -0.16 0.01 -0.04 3.22 3.00 3hibA1 LEU 1937 H 0.03 0.44 -0.06 -0.55 8.37 8.23 3hibA1 LEU 1937 HA 0.03 0.06 0.58 -0.75 4.35 4.27 3hibA1 LEU 1937 HB2 0.03 -0.05 -0.03 -0.04 1.64 1.55 3hibA1 LEU 1937 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 3hibA1 LEU 1937 HG 0.07 0.01 -0.06 -0.04 1.64 1.61 3hibA1 LEU 1937 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 3hibA1 LEU 1937 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 3hibA1 GLU 1938 H 0.03 0.06 0.15 -0.55 8.60 8.28 3hibA1 GLU 1938 HA 0.02 0.10 0.49 -0.75 4.29 4.14 3hibA1 GLU 1938 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 3hibA1 GLU 1938 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 3hibA1 GLU 1938 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.23 3hibA1 GLU 1938 HG3 0.02 0.02 -0.13 -0.04 2.34 2.21 3hibA1 LEU 1939 H 0.03 0.21 0.17 -0.55 8.37 8.23 3hibA1 LEU 1939 HA 0.08 0.19 0.83 -0.75 4.35 4.70 3hibA1 LEU 1939 HB2 0.07 -0.02 -0.04 -0.04 1.64 1.61 3hibA1 LEU 1939 HB3 0.18 -0.09 -0.01 -0.04 1.64 1.67 3hibA1 LEU 1939 HG 0.04 0.22 -0.44 -0.04 1.64 1.42 3hibA1 LEU 1939 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 3hibA1 LEU 1939 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 3hibA1 PRO 1940 HA -0.03 0.14 0.53 -0.51 4.44 4.57 3hibA1 PRO 1940 HB2 -0.17 -0.09 0.08 -0.04 2.28 2.05 3hibA1 PRO 1940 HB3 -0.10 0.11 0.11 -0.04 2.02 2.10 3hibA1 PRO 1940 HG2 -0.44 -0.17 0.06 -0.04 2.03 1.44 3hibA1 PRO 1940 HG3 -0.34 0.10 0.06 -0.04 2.03 1.81 3hibA1 PRO 1940 HD2 0.18 0.15 0.21 -0.04 3.68 4.18 3hibA1 PRO 1940 HD3 0.01 0.20 0.09 -0.04 3.65 3.91 3hibA1 VAL 1941 H -0.04 0.17 0.17 -0.55 8.24 7.99 3hibA1 VAL 1941 HA -0.00 0.17 0.33 -0.75 4.13 3.87 3hibA1 VAL 1941 HB -0.02 0.06 0.16 -0.04 2.12 2.27 3hibA1 VAL 1941 HG13 -0.04 0.00 0.04 -0.04 0.97 0.93 3hibA1 VAL 1941 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3hibA1 ASP 1942 H -0.09 0.09 -0.13 -0.55 8.40 7.72 3hibA1 ASP 1942 HA 0.00 0.11 0.42 -0.75 4.63 4.41 3hibA1 ASP 1942 HB2 -0.19 -0.02 0.05 -0.04 2.71 2.50 3hibA1 ASP 1942 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 3hibA1 PHE 1943 H -0.02 0.16 -0.30 -0.55 8.34 7.62 3hibA1 PHE 1943 HA -0.03 0.07 0.51 -0.75 4.62 4.41 3hibA1 PHE 1943 HB2 -0.03 0.09 0.07 -0.04 3.15 3.24 3hibA1 PHE 1943 HB3 -0.04 0.07 -0.02 -0.04 3.06 3.03 3hibA1 PHE 1943 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.17 3hibA1 PHE 1943 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 3hibA1 PHE 1943 HZ -0.01 -0.00 0.03 -0.04 7.32 7.30 3hibA1 GLN 1944 H 0.09 0.43 -0.20 -0.55 8.47 8.24 3hibA1 GLN 1944 HA 0.03 0.09 0.37 -0.75 4.36 4.09 3hibA1 GLN 1944 HB2 0.02 0.08 0.17 -0.04 2.15 2.38 3hibA1 GLN 1944 HB3 0.01 0.01 -0.02 -0.04 2.02 1.97 3hibA1 GLN 1944 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 3hibA1 GLN 1944 HG3 0.04 0.13 -0.27 -0.04 2.39 2.25 3hibA1 GLN 1944 HE21 0.01 -0.09 -0.00 -0.04 6.97 6.84 3hibA1 GLN 1944 HE22 0.01 0.57 0.02 -0.04 7.69 8.25 3hibA1 ASN 1945 H 0.04 0.53 -0.14 -0.55 8.53 8.41 3hibA1 ASN 1945 HA 0.01 0.05 0.43 -0.75 4.76 4.50 3hibA1 ASN 1945 HB2 0.03 0.08 0.17 -0.04 2.88 3.12 3hibA1 ASN 1945 HB3 0.02 -0.03 0.01 -0.04 2.79 2.76 3hibA1 ASN 1945 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 3hibA1 ASN 1945 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 3hibA1 ASP 1946 H 0.08 0.44 -0.14 -0.55 8.40 8.23 3hibA1 ASP 1946 HA 0.03 0.01 0.47 -0.75 4.63 4.39 3hibA1 ASP 1946 HB2 0.04 0.06 0.15 -0.04 2.71 2.93 3hibA1 ASP 1946 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 3hibA1 LEU 1947 H -0.01 0.80 -0.10 -0.55 8.37 8.52 3hibA1 LEU 1947 HA -0.12 -0.03 0.40 -0.75 4.35 3.84 3hibA1 LEU 1947 HB2 -0.09 -0.03 0.07 -0.04 1.64 1.54 3hibA1 LEU 1947 HB3 -0.05 0.12 0.15 -0.04 1.64 1.82 3hibA1 LEU 1947 HG -0.23 0.02 -0.21 -0.04 1.64 1.18 3hibA1 LEU 1947 HD13 -0.33 -0.02 -0.08 -0.04 0.93 0.46 3hibA1 LEU 1947 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 3hibA1 LYS 1948 H -0.02 0.48 -0.21 -0.55 8.42 8.11 3hibA1 LYS 1948 HA -0.04 0.07 0.44 -0.75 4.32 4.03 3hibA1 LYS 1948 HB2 -0.06 0.05 0.13 -0.04 1.87 1.95 3hibA1 LYS 1948 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 3hibA1 LYS 1948 HG2 0.11 -0.04 -0.19 -0.04 1.46 1.30 3hibA1 LYS 1948 HG3 -0.22 0.02 0.03 -0.04 1.46 1.24 3hibA1 LYS 1948 HD2 -0.13 0.02 0.01 -0.04 1.69 1.55 3hibA1 LYS 1948 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 3hibA1 LYS 1948 HE2 -0.37 0.08 -0.03 -0.04 2.99 2.62 3hibA1 LYS 1948 HE3 -0.10 -0.04 -0.01 -0.04 2.99 2.80 3hibA1 ASP 1949 H 0.04 0.42 -0.16 -0.55 8.40 8.15 3hibA1 ASP 1949 HA 0.09 0.00 0.42 -0.75 4.63 4.39 3hibA1 ASP 1949 HB2 0.04 0.12 0.19 -0.04 2.71 3.02 3hibA1 ASP 1949 HB3 0.05 -0.05 0.00 -0.04 2.70 2.66 3hibA1 ILE 1950 H 0.01 0.56 -0.18 -0.55 8.25 8.10 3hibA1 ILE 1950 HA 0.25 -0.02 0.42 -0.75 4.18 4.07 3hibA1 ILE 1950 HB -0.11 0.16 0.19 -0.04 1.89 2.09 3hibA1 ILE 1950 HG12 -0.25 -0.08 0.01 -0.04 1.49 1.13 3hibA1 ILE 1950 HG13 -0.04 0.07 0.03 -0.04 1.21 1.23 3hibA1 ILE 1950 HG23 -0.21 -0.02 -0.14 -0.04 0.93 0.52 3hibA1 ILE 1950 HD13 -0.21 -0.03 -0.15 -0.04 0.88 0.46 3hibA1 LEU 1951 H 0.01 0.70 -0.03 -0.55 8.37 8.50 3hibA1 LEU 1951 HA 0.09 -0.02 0.42 -0.75 4.35 4.09 3hibA1 LEU 1951 HB2 0.08 0.09 0.16 -0.04 1.64 1.94 3hibA1 LEU 1951 HB3 0.18 -0.02 0.06 -0.04 1.64 1.83 3hibA1 LEU 1951 HG -0.32 0.06 0.06 -0.04 1.64 1.40 3hibA1 LEU 1951 HD13 -0.52 -0.01 -0.03 -0.04 0.93 0.34 3hibA1 LEU 1951 HD23 -0.43 0.00 0.04 -0.04 0.89 0.45 3hibA1 GLU 1952 H 0.12 0.39 -0.44 -0.55 8.60 8.13 3hibA1 GLU 1952 HA -0.73 0.02 0.38 -0.75 4.29 3.20 3hibA1 GLU 1952 HB2 -0.16 0.08 0.12 -0.04 2.09 2.09 3hibA1 GLU 1952 HB3 -0.09 0.16 0.10 -0.04 1.99 2.12 3hibA1 GLU 1952 HG2 -0.25 0.04 0.01 -0.04 2.34 2.10 3hibA1 GLU 1952 HG3 -0.93 -0.07 0.15 -0.04 2.34 1.45 3hibA1 LYS 1953 H 0.10 0.42 -0.44 -0.55 8.42 7.94 3hibA1 LYS 1953 HA 0.27 0.20 0.89 -0.75 4.32 4.92 3hibA1 LYS 1953 HB2 -0.01 0.14 0.02 -0.04 1.87 1.97 3hibA1 LYS 1953 HB3 -0.18 -0.17 0.01 -0.04 1.79 1.41 3hibA1 LYS 1953 HG2 -0.43 -0.06 -0.09 -0.04 1.46 0.84 3hibA1 LYS 1953 HG3 -0.09 0.03 -0.20 -0.04 1.46 1.16 3hibA1 LYS 1953 HD2 0.01 0.14 -0.07 -0.04 1.69 1.72 3hibA1 LYS 1953 HD3 -0.35 -0.12 -0.19 -0.04 1.68 0.97 3hibA1 LYS 1953 HE2 -0.16 0.25 0.02 -0.04 2.99 3.06 3hibA1 LYS 1953 HE3 -0.41 -0.12 -0.04 -0.04 2.99 2.39 3hibA1 VAL 1954 H 0.18 0.35 -0.05 -0.55 8.24 8.17 3hibA1 VAL 1954 HA 0.20 -0.03 0.34 -0.75 4.13 3.89 3hibA1 VAL 1954 HB 0.16 -0.04 0.02 -0.04 2.12 2.21 3hibA1 VAL 1954 HG13 0.21 0.08 -0.01 -0.04 0.97 1.21 3hibA1 VAL 1954 HG23 0.15 0.10 0.01 -0.04 0.95 1.18 3hibA1 VAL 1955 H 0.10 0.26 -0.18 -0.55 8.24 7.87 3hibA1 VAL 1955 HA 0.03 0.07 0.33 -0.75 4.13 3.82 3hibA1 VAL 1955 HB 0.02 0.06 0.04 -0.04 2.12 2.20 3hibA1 VAL 1955 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 3hibA1 VAL 1955 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.89 3hibA1 PRO 1956 HA -0.10 0.05 0.47 -0.51 4.44 4.34 3hibA1 PRO 1956 HB2 -0.45 0.01 0.01 -0.04 2.28 1.81 3hibA1 PRO 1956 HB3 -0.46 -0.03 0.08 -0.04 2.02 1.57 3hibA1 PRO 1956 HG2 -0.79 0.10 0.04 -0.04 2.03 1.34 3hibA1 PRO 1956 HG3 -0.32 0.02 0.03 -0.04 2.03 1.72 3hibA1 PRO 1956 HD2 -0.03 0.41 -0.21 -0.04 3.68 3.81 3hibA1 PRO 1956 HD3 -0.06 0.11 -0.00 -0.04 3.65 3.65 3hibA1 LEU 1957 H 0.04 0.40 -0.26 -0.55 8.37 8.00 3hibA1 LEU 1957 HA 0.10 -0.06 0.43 -0.75 4.35 4.06 3hibA1 LEU 1957 HB2 0.16 0.21 0.15 -0.04 1.64 2.12 3hibA1 LEU 1957 HB3 0.29 -0.05 0.02 -0.04 1.64 1.86 3hibA1 LEU 1957 HG 0.11 0.08 0.04 -0.04 1.64 1.83 3hibA1 LEU 1957 HD13 -0.21 0.01 -0.11 -0.04 0.93 0.58 3hibA1 LEU 1957 HD23 -0.03 -0.05 0.00 -0.04 0.89 0.77 3hibA1 ILE 1958 H 0.10 0.77 0.03 -0.55 8.25 8.60 3hibA1 ILE 1958 HA 0.08 -0.01 0.45 -0.75 4.18 3.95 3hibA1 ILE 1958 HB 0.09 0.04 0.06 -0.04 1.89 2.04 3hibA1 ILE 1958 HG12 0.04 0.09 -0.07 -0.04 1.49 1.51 3hibA1 ILE 1958 HG13 0.03 -0.07 -0.07 -0.04 1.21 1.07 3hibA1 ILE 1958 HG23 0.09 0.06 0.03 -0.04 0.93 1.06 3hibA1 ILE 1958 HD13 -0.01 -0.01 0.08 -0.04 0.88 0.89 3hibA1 ASN 1959 H 0.08 0.48 -0.29 -0.55 8.53 8.26 3hibA1 ASN 1959 HA 0.17 0.04 0.47 -0.75 4.76 4.69 3hibA1 ASN 1959 HB2 0.07 0.14 0.14 -0.04 2.88 3.18 3hibA1 ASN 1959 HB3 0.13 -0.09 -0.00 -0.04 2.79 2.79 3hibA1 ASN 1959 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 3hibA1 ASN 1959 HD22 0.06 0.50 0.06 -0.04 7.74 8.31 3hibA1 VAL 1960 H 0.08 0.43 -0.24 -0.55 8.24 7.96 3hibA1 VAL 1960 HA 0.05 0.01 0.50 -0.75 4.13 3.93 3hibA1 VAL 1960 HB 0.12 0.19 0.19 -0.04 2.12 2.58 3hibA1 VAL 1960 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 3hibA1 VAL 1960 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 3hibA1 VAL 1961 H 0.13 0.48 -0.19 -0.55 8.24 8.11 3hibA1 VAL 1961 HA 0.08 -0.01 0.33 -0.75 4.13 3.78 3hibA1 VAL 1961 HB -0.01 0.22 0.16 -0.04 2.12 2.45 3hibA1 VAL 1961 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 3hibA1 VAL 1961 HG23 -0.06 0.06 -0.01 -0.04 0.95 0.90 3hibA1 VAL 1962 H -0.03 0.56 -0.14 -0.55 8.24 8.08 3hibA1 VAL 1962 HA -0.19 0.01 0.41 -0.75 4.13 3.59 3hibA1 VAL 1962 HB -0.08 0.10 0.16 -0.04 2.12 2.26 3hibA1 VAL 1962 HG13 -0.68 -0.02 -0.17 -0.04 0.97 0.06 3hibA1 VAL 1962 HG23 -0.41 0.08 0.04 -0.04 0.95 0.62 3hibA1 ASP 1963 H 0.01 0.61 -0.23 -0.55 8.40 8.25 3hibA1 ASP 1963 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 3hibA1 ASP 1963 HB2 0.04 0.08 0.20 -0.04 2.71 2.98 3hibA1 ASP 1963 HB3 0.03 -0.07 0.01 -0.04 2.70 2.62 3hibA1 ILE 1964 H 0.02 0.71 -0.08 -0.55 8.25 8.36 3hibA1 ILE 1964 HA -0.00 -0.01 0.39 -0.75 4.18 3.81 3hibA1 ILE 1964 HB 0.05 0.11 0.12 -0.04 1.89 2.12 3hibA1 ILE 1964 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 3hibA1 ILE 1964 HG13 0.05 0.06 0.06 -0.04 1.21 1.34 3hibA1 ILE 1964 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.70 3hibA1 ILE 1964 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.82 3hibA1 LEU 1965 H -0.01 0.59 -0.13 -0.55 8.37 8.27 3hibA1 LEU 1965 HA 0.12 0.01 0.32 -0.75 4.35 4.05 3hibA1 LEU 1965 HB2 -0.05 0.10 0.07 -0.04 1.64 1.71 3hibA1 LEU 1965 HB3 0.06 -0.10 -0.11 -0.04 1.64 1.45 3hibA1 LEU 1965 HG 0.00 0.17 0.01 -0.04 1.64 1.78 3hibA1 LEU 1965 HD13 -0.06 -0.03 -0.24 -0.04 0.93 0.56 3hibA1 LEU 1965 HD23 0.10 -0.03 -0.15 -0.04 0.89 0.78 3hibA1 SER 1966 H -0.07 0.55 -0.21 -0.55 8.46 8.19 3hibA1 SER 1966 HA -0.07 0.04 0.47 -0.75 4.49 4.18 3hibA1 SER 1966 HB2 -0.04 -0.09 -0.03 -0.04 3.95 3.75 3hibA1 SER 1966 HB3 -0.11 0.02 0.04 -0.04 3.93 3.84 3hibA1 ALA 1967 H -0.05 0.82 0.03 -0.55 8.40 8.66 3hibA1 ALA 1967 HA -0.03 0.01 0.44 -0.75 4.34 4.00 3hibA1 ALA 1967 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 3hibA1 ASN 1968 H -0.21 0.25 -0.68 -0.55 8.53 7.33 3hibA1 ASN 1968 HA -0.25 0.10 0.71 -0.75 4.76 4.57 3hibA1 ASN 1968 HB2 -0.60 0.18 0.09 -0.04 2.88 2.51 3hibA1 ASN 1968 HB3 -1.66 -0.09 0.06 -0.04 2.79 1.06 3hibA1 ASN 1968 HD21 -0.06 -0.04 0.02 -0.04 7.03 6.91 3hibA1 ASN 1968 HD22 -0.29 -0.03 0.06 -0.04 7.74 7.44 3hibA1 GLY 1969 H -0.16 0.55 -0.30 -0.55 8.43 7.97 3hibA1 GLY 1969 HA2 -0.03 0.21 0.42 -0.51 4.01 4.09 3hibA1 GLY 1969 HA3 -0.07 0.03 0.52 -0.51 4.01 3.98 3hibA1 TYR 1970 H -0.16 0.64 0.01 -0.55 8.29 8.22 3hibA1 TYR 1970 HA -0.03 0.20 0.80 -0.75 4.56 4.77 3hibA1 TYR 1970 HB2 -0.06 0.01 0.08 -0.04 3.06 3.06 3hibA1 TYR 1970 HB3 -0.05 -0.09 0.04 -0.04 2.98 2.84 3hibA1 TYR 1970 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.01 3hibA1 TYR 1970 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.79 3hibA1 LEU 1971 H 0.05 0.61 0.21 -0.55 8.37 8.70 3hibA1 LEU 1971 HA -0.10 0.09 0.26 -0.75 4.35 3.85 3hibA1 LEU 1971 HB2 -0.01 0.04 -0.59 -0.04 1.64 1.03 3hibA1 LEU 1971 HB3 -0.07 0.06 -0.07 -0.04 1.64 1.52 3hibA1 LEU 1971 HG -0.37 -0.05 -0.02 -0.04 1.64 1.16 3hibA1 LEU 1971 HD13 -0.20 0.04 -0.22 -0.04 0.93 0.50 3hibA1 LEU 1971 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 3hibA1 ASN 1972 H -0.03 0.22 -0.25 -0.55 8.53 7.92 3hibA1 ASN 1972 HA -0.13 0.05 0.40 -0.75 4.76 4.32 3hibA1 ASN 1972 HB2 -0.09 0.03 0.09 -0.04 2.88 2.87 3hibA1 ASN 1972 HB3 -0.09 0.09 0.08 -0.04 2.79 2.83 3hibA1 ASN 1972 HD21 -0.10 0.22 0.03 -0.04 7.03 7.14 3hibA1 ASN 1972 HD22 -0.09 0.31 -0.11 -0.04 7.74 7.80 3hibA1 ALA 1973 H -0.11 0.22 -1.11 -0.55 8.40 6.85 3hibA1 ALA 1973 HA -0.16 0.04 0.34 -0.75 4.34 3.81 3hibA1 ALA 1973 HB3 -0.18 0.04 -0.07 -0.04 1.41 1.16 3hibA1 THR 1974 H -0.28 0.54 -0.25 -0.55 8.28 7.74 3hibA1 THR 1974 HA -0.35 0.08 0.34 -0.75 4.39 3.70 3hibA1 THR 1974 HB -0.42 -0.01 0.00 -0.04 4.32 3.84 3hibA1 THR 1974 HG23 -0.73 0.01 -0.03 -0.04 1.22 0.42 3hibA1 THR 1975 H -0.18 0.23 -0.42 -0.55 8.28 7.35 3hibA1 THR 1975 HA -0.12 0.07 0.51 -0.75 4.39 4.10 3hibA1 THR 1975 HB -0.10 0.23 0.03 -0.04 4.32 4.44 3hibA1 THR 1975 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.97 3hibA1 ALA 1976 H -0.18 0.25 -0.36 -0.55 8.40 7.56 3hibA1 ALA 1976 HA -0.11 0.04 0.25 -0.75 4.34 3.77 3hibA1 ALA 1976 HB3 -0.17 0.05 0.02 -0.04 1.41 1.27 3hibA1 ASP 1978 HA -0.03 -0.08 0.32 -0.75 4.63 4.08 3hibA1 ASP 1978 HB2 -0.05 -0.06 0.12 -0.04 2.71 2.68 3hibA1 ASP 1978 HB3 -0.08 0.08 0.18 -0.04 2.70 2.84 3hibA1 LEU 1979 H -0.09 0.49 -0.96 -0.55 8.37 7.26 3hibA1 LEU 1979 HA -0.18 -0.04 0.40 -0.75 4.35 3.78 3hibA1 LEU 1979 HB2 -0.07 -0.02 0.10 -0.04 1.64 1.60 3hibA1 LEU 1979 HB3 -0.05 0.15 0.14 -0.04 1.64 1.84 3hibA1 LEU 1979 HG 0.03 -0.00 -0.10 -0.04 1.64 1.52 3hibA1 LEU 1979 HD13 -0.11 -0.01 0.06 -0.04 0.93 0.83 3hibA1 LEU 1979 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 3hibA1 ALA 1980 H -0.03 0.52 0.30 -0.55 8.40 8.64 3hibA1 ALA 1980 HA 0.05 -0.03 0.38 -0.75 4.34 3.99 3hibA1 ALA 1980 HB3 0.20 -0.02 -0.05 -0.04 1.41 1.50 3hibA1 GLN 1981 H 0.01 0.12 -0.42 -0.55 8.47 7.63 3hibA1 GLN 1981 HA -0.06 0.12 0.01 -0.75 4.36 3.67 3hibA1 GLN 1981 HB2 -0.03 0.18 0.06 -0.04 2.15 2.32 3hibA1 GLN 1981 HB3 -0.02 -0.11 -0.22 -0.04 2.02 1.62 3hibA1 GLN 1981 HG2 -0.03 -0.01 -0.10 -0.04 2.40 2.22 3hibA1 GLN 1981 HG3 0.06 -0.05 -0.01 -0.04 2.39 2.35 3hibA1 GLN 1981 HE21 0.04 -0.27 0.15 -0.04 6.97 6.85 3hibA1 GLN 1981 HE22 -0.00 0.54 0.21 -0.04 7.69 8.40 3hibA1 LEU 1983 HA 0.53 -0.12 0.30 -0.75 4.35 4.31 3hibA1 LEU 1983 HB2 0.06 0.18 0.05 -0.04 1.64 1.89 3hibA1 LEU 1983 HB3 0.10 -0.11 -0.04 -0.04 1.64 1.56 3hibA1 LEU 1983 HG 0.23 0.16 0.09 -0.04 1.64 2.07 3hibA1 LEU 1983 HD13 0.10 -0.05 -0.09 -0.04 0.93 0.86 3hibA1 LEU 1983 HD23 0.19 -0.04 0.03 -0.04 0.89 1.03 3hibA1 ILE 1984 H -0.03 0.44 -1.30 -0.55 8.25 6.81 3hibA1 ILE 1984 HA -0.30 0.06 0.73 -0.75 4.18 3.92 3hibA1 ILE 1984 HB -0.17 0.09 0.11 -0.04 1.89 1.89 3hibA1 ILE 1984 HG12 -0.19 0.27 -0.00 -0.04 1.49 1.53 3hibA1 ILE 1984 HG13 -0.27 -0.04 0.03 -0.04 1.21 0.89 3hibA1 ILE 1984 HG23 -0.26 -0.05 -0.04 -0.04 0.93 0.55 3hibA1 ILE 1984 HD13 -0.69 -0.03 -0.09 -0.04 0.88 0.02 3hibA1 GLN 1985 H -0.01 0.49 0.27 -0.55 8.47 8.67 3hibA1 GLN 1985 HA 0.02 0.13 0.90 -0.75 4.36 4.66 3hibA1 GLN 1985 HB2 -0.01 0.03 -0.00 -0.04 2.15 2.12 3hibA1 GLN 1985 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 3hibA1 GLN 1985 HG2 -0.02 0.14 -0.08 -0.04 2.40 2.39 3hibA1 GLN 1985 HG3 0.15 -0.20 0.07 -0.04 2.39 2.37 3hibA1 GLN 1985 HE21 0.16 0.29 0.18 -0.04 6.97 7.56 3hibA1 GLN 1985 HE22 -0.27 0.48 0.19 -0.04 7.69 8.04 3hibA1 GLY 1986 H -0.04 0.14 -0.29 -0.55 8.43 7.69 3hibA1 GLY 1986 HA2 -0.93 -0.00 0.09 -0.51 4.01 2.66 3hibA1 GLY 1986 HA3 -0.69 0.04 0.28 -0.51 4.01 3.12 3hibA1 VAL 1987 H -0.13 0.21 -0.08 -0.55 8.24 7.69 3hibA1 VAL 1987 HA -0.07 0.43 0.63 -0.75 4.13 4.35 3hibA1 VAL 1987 HB 0.01 -0.11 0.03 -0.04 2.12 2.01 3hibA1 VAL 1987 HG13 -0.07 0.04 -0.45 -0.04 0.97 0.45 3hibA1 VAL 1987 HG23 -0.03 -0.02 -0.37 -0.04 0.95 0.48 3hibA1 TRP 1988 H 0.22 0.14 0.10 -0.55 7.97 7.88 3hibA1 TRP 1988 HA -0.26 0.21 0.70 -0.75 4.62 4.52 3hibA1 TRP 1988 HB2 -0.05 -0.01 0.03 -0.04 3.23 3.16 3hibA1 TRP 1988 HB3 -0.09 -0.16 0.05 -0.04 3.23 2.99 3hibA1 TRP 1988 HD1 0.01 0.11 -0.17 -0.04 7.22 7.13 3hibA1 TRP 1988 HE1 0.06 0.06 -0.17 -0.04 10.20 10.11 3hibA1 TRP 1988 HE3 -0.16 -0.09 0.02 -0.04 7.59 7.32 3hibA1 TRP 1988 HZ2 0.07 0.02 0.02 -0.04 7.44 7.51 3hibA1 TRP 1988 HZ3 -0.07 -0.02 -0.05 -0.04 7.13 6.95 3hibA1 TRP 1988 HH2 0.02 -0.03 -0.02 -0.04 7.19 7.11 3hibA1 ASP 1989 H 0.13 0.17 0.11 -0.55 8.40 8.26 3hibA1 ASP 1989 HA 0.02 0.13 0.39 -0.75 4.63 4.42 3hibA1 ASP 1989 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 3hibA1 ASP 1989 HB3 -0.01 0.11 0.07 -0.04 2.70 2.82 3hibA1 VAL 1990 H 0.14 -0.02 -0.31 -0.55 8.24 7.49 3hibA1 VAL 1990 HA 0.03 0.18 0.59 -0.75 4.13 4.18 3hibA1 VAL 1990 HB -0.02 0.01 0.08 -0.04 2.12 2.15 3hibA1 VAL 1990 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 3hibA1 VAL 1990 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.69 3hibA1 ASP 1991 H 0.12 0.39 -0.53 -0.55 8.40 7.82 3hibA1 ASP 1991 HA 0.05 0.01 0.41 -0.75 4.63 4.34 3hibA1 ASP 1991 HB2 0.09 0.26 0.04 -0.04 2.71 3.06 3hibA1 ASP 1991 HB3 0.05 0.10 -0.02 -0.04 2.70 2.78 3hibA1 ASN 1992 H 0.03 0.07 0.15 -0.55 8.53 8.23 3hibA1 ASN 1992 HA 0.02 0.13 0.51 -0.75 4.76 4.67 3hibA1 ASN 1992 HB2 0.02 0.03 0.16 -0.04 2.88 3.06 3hibA1 ASN 1992 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 3hibA1 ASN 1992 HD21 0.03 0.08 0.02 -0.04 7.03 7.12 3hibA1 ASN 1992 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 3hibA1 PRO 1993 HA 0.01 0.10 0.34 -0.51 4.44 4.38 3hibA1 PRO 1993 HB2 -0.01 0.05 0.08 -0.04 2.28 2.35 3hibA1 PRO 1993 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3hibA1 PRO 1993 HG2 0.04 0.01 0.12 -0.04 2.03 2.15 3hibA1 PRO 1993 HG3 0.04 0.11 0.11 -0.04 2.03 2.25 3hibA1 PRO 1993 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 3hibA1 PRO 1993 HD3 0.03 0.19 0.32 -0.04 3.65 4.15 3hibA1 LEU 1994 H -0.01 0.12 -0.35 -0.55 8.37 7.58 3hibA1 LEU 1994 HA -0.19 0.07 0.41 -0.75 4.35 3.89 3hibA1 LEU 1994 HB2 0.08 -0.01 -0.07 -0.04 1.64 1.60 3hibA1 LEU 1994 HB3 0.11 0.01 -0.04 -0.04 1.64 1.68 3hibA1 LEU 1994 HG -0.00 0.07 -0.05 -0.04 1.64 1.61 3hibA1 LEU 1994 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.78 3hibA1 LEU 1994 HD23 -0.08 -0.04 -0.44 -0.04 0.89 0.29 3hibA1 ARG 1995 H -0.02 0.42 -0.38 -0.55 8.46 7.92 3hibA1 ARG 1995 HA 0.00 0.10 0.36 -0.75 4.34 4.05 3hibA1 ARG 1995 HB2 0.01 -0.14 0.11 -0.04 1.90 1.84 3hibA1 ARG 1995 HB3 -0.01 0.12 0.02 -0.04 1.80 1.88 3hibA1 ARG 1995 HG2 -0.02 0.08 -0.11 -0.04 1.67 1.58 3hibA1 ARG 1995 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 3hibA1 ARG 1995 HD2 0.03 -0.12 0.05 -0.04 3.22 3.15 3hibA1 ARG 1995 HD3 0.04 0.07 0.02 -0.04 3.22 3.30 3hibA1 GLN 1996 H -0.14 0.23 -0.43 -0.55 8.47 7.59 3hibA1 GLN 1996 HA -0.18 0.15 0.40 -0.75 4.36 3.98 3hibA1 GLN 1996 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 3hibA1 GLN 1996 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 3hibA1 GLN 1996 HG2 -0.13 0.30 0.11 -0.04 2.40 2.63 3hibA1 GLN 1996 HG3 -0.16 -0.03 -0.12 -0.04 2.39 2.04 3hibA1 GLN 1996 HE21 0.24 0.25 0.15 -0.04 6.97 7.58 3hibA1 GLN 1996 HE22 0.04 0.23 0.13 -0.04 7.69 8.05 3hibA1 ILE 1997 H -0.50 0.35 -0.40 -0.55 8.25 7.15 3hibA1 ILE 1997 HA -1.33 0.05 0.43 -0.75 4.18 2.58 3hibA1 ILE 1997 HB -1.27 0.09 0.10 -0.04 1.89 0.77 3hibA1 ILE 1997 HG12 -0.62 -0.00 0.01 -0.04 1.49 0.84 3hibA1 ILE 1997 HG13 -0.61 -0.01 0.07 -0.04 1.21 0.62 3hibA1 ILE 1997 HG23 -0.76 0.02 -0.08 -0.04 0.93 0.07 3hibA1 ILE 1997 HD13 -0.72 -0.03 -0.01 -0.04 0.88 0.07 3hibA1 PRO 1998 HA -0.30 0.02 0.43 -0.51 4.44 4.09 3hibA1 PRO 1998 HB2 -0.43 -0.06 -0.11 -0.04 2.28 1.63 3hibA1 PRO 1998 HB3 -0.27 0.02 0.08 -0.04 2.02 1.81 3hibA1 PRO 1998 HG2 -0.06 -0.10 -0.15 -0.04 2.03 1.68 3hibA1 PRO 1998 HG3 -0.01 0.19 0.02 -0.04 2.03 2.19 3hibA1 PRO 1998 HD2 -0.58 0.03 0.28 -0.04 3.68 3.37 3hibA1 PRO 1998 HD3 -0.44 0.20 0.23 -0.04 3.65 3.60 3hibA1 HIS 1999 H -0.27 0.16 0.13 -0.55 8.41 7.88 3hibA1 HIS 1999 HA 0.04 -0.02 0.30 -0.75 4.63 4.20 3hibA1 HIS 1999 HB2 0.10 0.21 -0.05 -0.04 3.26 3.48 3hibA1 HIS 1999 HB3 0.04 -0.10 0.16 -0.04 3.20 3.25 3hibA1 HIS 1999 HD2 0.05 0.20 -0.14 -0.04 6.97 7.04 3hibA1 HIS 1999 HE1 0.01 0.03 -0.01 -0.04 7.75 7.75 3hibA1 PHE 2000 H 0.20 0.56 -0.46 -0.55 8.34 8.08 3hibA1 PHE 2000 HA -0.01 0.01 0.59 -0.75 4.62 4.46 3hibA1 PHE 2000 HB2 -0.10 0.37 0.09 -0.04 3.15 3.46 3hibA1 PHE 2000 HB3 -0.06 -0.11 0.02 -0.04 3.06 2.87 3hibA1 PHE 2000 HD2 -0.04 0.02 -0.25 -0.04 7.28 6.97 3hibA1 PHE 2000 HE2 -0.02 -0.04 -0.13 -0.04 7.38 7.15 3hibA1 PHE 2000 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.13 3hibA1 ASN 2001 H -0.00 0.36 0.12 -0.55 8.53 8.46 3hibA1 ASN 2001 HA 0.03 0.17 0.37 -0.75 4.76 4.58 3hibA1 ASN 2001 HB2 -0.00 -0.11 0.19 -0.04 2.88 2.91 3hibA1 ASN 2001 HB3 0.02 0.11 0.11 -0.04 2.79 2.98 3hibA1 ASN 2001 HD21 -0.05 0.05 0.11 -0.04 7.03 7.10 3hibA1 ASN 2001 HD22 -0.00 0.09 0.12 -0.04 7.74 7.90 3hibA1 ASN 2002 H 0.00 0.18 0.17 -0.55 8.53 8.33 3hibA1 ASN 2002 HA 0.00 0.14 0.41 -0.75 4.76 4.56 3hibA1 ASN 2002 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.95 3hibA1 ASN 2002 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 3hibA1 ASN 2002 HD21 0.01 0.07 0.04 -0.04 7.03 7.10 3hibA1 ASN 2002 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 3hibA1 LYS 2003 H -0.03 0.07 -0.18 -0.55 8.42 7.73 3hibA1 LYS 2003 HA -0.03 0.08 0.43 -0.75 4.32 4.05 3hibA1 LYS 2003 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.86 3hibA1 LYS 2003 HB3 -0.04 0.08 -0.01 -0.04 1.79 1.78 3hibA1 LYS 2003 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 3hibA1 LYS 2003 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.39 3hibA1 LYS 2003 HD2 -0.03 0.01 0.04 -0.04 1.69 1.68 3hibA1 LYS 2003 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 3hibA1 LYS 2003 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 3hibA1 LYS 2003 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.95 3hibA1 ILE 2004 H -0.10 0.08 -0.17 -0.55 8.25 7.51 3hibA1 ILE 2004 HA -0.16 0.11 0.38 -0.75 4.18 3.76 3hibA1 ILE 2004 HB -0.31 0.03 0.05 -0.04 1.89 1.62 3hibA1 ILE 2004 HG12 -0.25 0.25 0.13 -0.04 1.49 1.59 3hibA1 ILE 2004 HG13 -0.17 -0.16 0.09 -0.04 1.21 0.93 3hibA1 ILE 2004 HG23 -0.95 0.03 -0.25 -0.04 0.93 -0.29 3hibA1 ILE 2004 HD13 -0.33 0.02 0.02 -0.04 0.88 0.55 3hibA1 LEU 2005 H -0.07 0.50 -0.29 -0.55 8.37 7.96 3hibA1 LEU 2005 HA 0.02 0.05 0.30 -0.75 4.35 3.97 3hibA1 LEU 2005 HB2 0.00 0.05 0.09 -0.04 1.64 1.75 3hibA1 LEU 2005 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.54 3hibA1 LEU 2005 HG 0.05 0.29 -0.20 -0.04 1.64 1.74 3hibA1 LEU 2005 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.84 3hibA1 LEU 2005 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.81 3hibA1 GLU 2006 H -0.03 0.49 -0.30 -0.55 8.60 8.21 3hibA1 GLU 2006 HA -0.01 0.00 0.50 -0.75 4.29 4.04 3hibA1 GLU 2006 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 3hibA1 GLU 2006 HB3 -0.02 0.16 0.21 -0.04 1.99 2.29 3hibA1 GLU 2006 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.19 3hibA1 GLU 2006 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.35 3hibA1 LYS 2007 H -0.05 0.56 -0.10 -0.55 8.42 8.28 3hibA1 LYS 2007 HA -0.02 -0.01 0.63 -0.75 4.32 4.16 3hibA1 LYS 2007 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.89 3hibA1 LYS 2007 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.75 3hibA1 LYS 2007 HG2 -0.09 0.03 0.15 -0.04 1.46 1.51 3hibA1 LYS 2007 HG3 -0.08 0.01 -0.03 -0.04 1.46 1.32 3hibA1 LYS 2007 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.54 3hibA1 LYS 2007 HD3 -0.06 -0.12 -0.01 -0.04 1.68 1.45 3hibA1 LYS 2007 HE2 -0.13 -0.21 0.09 -0.04 2.99 2.70 3hibA1 LYS 2007 HE3 -0.11 0.08 0.36 -0.04 2.99 3.28 3hibA1 CYS 2008 H -0.01 0.14 -0.86 -0.55 8.50 7.22 3hibA1 CYS 2008 HA 0.01 0.09 0.74 -0.75 4.58 4.66 3hibA1 CYS 2008 HB2 0.02 0.17 0.15 -0.04 2.97 3.27 3hibA1 CYS 2008 HB3 0.05 0.17 0.01 -0.04 2.97 3.16 3hibA1 LYS 2009 H 0.00 0.21 0.05 -0.55 8.42 8.13 3hibA1 LYS 2009 HA 0.02 0.09 0.45 -0.75 4.32 4.12 3hibA1 LYS 2009 HB2 0.01 0.09 0.20 -0.04 1.87 2.13 3hibA1 LYS 2009 HB3 0.00 0.12 0.29 -0.04 1.79 2.16 3hibA1 LYS 2009 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.26 3hibA1 LYS 2009 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3hibA1 LYS 2009 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3hibA1 LYS 2009 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3hibA1 LYS 2009 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3hibA1 LYS 2009 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3hibA1 GLU 2010 H -0.00 0.41 0.06 -0.55 8.60 8.53 3hibA1 GLU 2010 HA 0.00 0.04 0.38 -0.75 4.29 3.96 3hibA1 GLU 2010 HB2 -0.00 0.00 -0.01 -0.04 2.09 2.04 3hibA1 GLU 2010 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.95 3hibA1 GLU 2010 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 3hibA1 GLU 2010 HG3 -0.01 0.34 0.23 -0.04 2.34 2.86 3hibA1 ILE 2011 H 0.00 0.12 -0.50 -0.55 8.25 7.32 3hibA1 ILE 2011 HA 0.01 0.07 0.49 -0.75 4.18 4.00 3hibA1 ILE 2011 HB 0.01 0.10 -0.08 -0.04 1.89 1.87 3hibA1 ILE 2011 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.36 3hibA1 ILE 2011 HG13 0.00 -0.03 -0.08 -0.04 1.21 1.05 3hibA1 ILE 2011 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 3hibA1 ILE 2011 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3hibA1 ASN 2012 H 0.01 0.31 -0.73 -0.55 8.53 7.57 3hibA1 ASN 2012 HA 0.02 0.07 0.28 -0.75 4.76 4.37 3hibA1 ASN 2012 HB2 0.02 0.27 -0.23 -0.04 2.88 2.90 3hibA1 ASN 2012 HB3 0.02 -0.11 0.22 -0.04 2.79 2.89 3hibA1 ASN 2012 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 3hibA1 ASN 2012 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 3hibA1 VAL 2013 H 0.03 0.79 -0.05 -0.55 8.24 8.46 3hibA1 VAL 2013 HA 0.04 0.03 0.63 -0.75 4.13 4.07 3hibA1 VAL 2013 HB 0.04 0.03 0.14 -0.04 2.12 2.29 3hibA1 VAL 2013 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 3hibA1 VAL 2013 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 3hibA1 GLU 2014 H 0.04 0.07 0.16 -0.55 8.60 8.32 3hibA1 GLU 2014 HA 0.03 0.26 1.01 -0.75 4.29 4.83 3hibA1 GLU 2014 HB2 0.05 -0.02 0.07 -0.04 2.09 2.14 3hibA1 GLU 2014 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 3hibA1 GLU 2014 HG2 0.03 0.00 -0.11 -0.04 2.34 2.22 3hibA1 GLU 2014 HG3 0.03 0.06 -0.38 -0.04 2.34 2.02 3hibA1 THR 2015 H 0.04 0.01 0.15 -0.55 8.28 7.93 3hibA1 THR 2015 HA -0.06 0.33 1.00 -0.75 4.39 4.90 3hibA1 THR 2015 HB -0.08 0.08 0.19 -0.04 4.32 4.47 3hibA1 THR 2015 HG23 0.09 0.04 -0.07 -0.04 1.22 1.24 3hibA1 VAL 2016 H -0.37 0.26 0.14 -0.55 8.24 7.71 3hibA1 VAL 2016 HA -0.23 0.09 0.39 -0.75 4.13 3.64 3hibA1 VAL 2016 HB -0.83 0.03 0.07 -0.04 2.12 1.35 3hibA1 VAL 2016 HG13 -0.31 0.03 -0.02 -0.04 0.97 0.62 3hibA1 VAL 2016 HG23 -0.86 0.01 0.04 -0.04 0.95 0.11 3hibA1 TYR 2017 H -0.47 0.03 -0.12 -0.55 8.29 7.18 3hibA1 TYR 2017 HA 0.04 0.16 0.35 -0.75 4.56 4.35 3hibA1 TYR 2017 HB2 0.05 -0.09 0.02 -0.04 3.06 3.01 3hibA1 TYR 2017 HB3 0.05 0.06 0.04 -0.04 2.98 3.08 3hibA1 TYR 2017 HD2 0.10 -0.00 0.02 -0.04 7.15 7.22 3hibA1 TYR 2017 HE2 0.16 0.12 -0.00 -0.04 6.85 7.09 3hibA1 ASP 2018 H 0.09 -0.10 -0.35 -0.55 8.40 7.50 3hibA1 ASP 2018 HA 0.09 0.07 0.36 -0.75 4.63 4.39 3hibA1 ASP 2018 HB2 0.05 0.07 0.13 -0.04 2.71 2.92 3hibA1 ASP 2018 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 3hibA1 ILE 2019 H 0.03 0.32 -0.30 -0.55 8.25 7.75 3hibA1 ILE 2019 HA 0.06 -0.06 0.17 -0.75 4.18 3.60 3hibA1 ILE 2019 HB 0.02 0.32 0.14 -0.04 1.89 2.33 3hibA1 ILE 2019 HG12 0.04 0.05 -0.02 -0.04 1.49 1.52 3hibA1 ILE 2019 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.12 3hibA1 ILE 2019 HG23 0.10 -0.03 0.05 -0.04 0.93 1.01 3hibA1 ILE 2019 HD13 0.24 -0.02 -0.07 -0.04 0.88 0.99 3hibA1 ALA 2021 HA 0.05 -0.14 0.30 -0.75 4.34 3.80 3hibA1 ALA 2021 HB3 0.06 -0.04 0.08 -0.04 1.41 1.46 3hibA1 LEU 2022 H 0.05 0.50 -1.22 -0.55 8.37 7.15 3hibA1 LEU 2022 HA 0.03 -0.11 0.42 -0.75 4.35 3.93 3hibA1 LEU 2022 HB2 0.04 0.25 0.27 -0.04 1.64 2.16 3hibA1 LEU 2022 HB3 0.03 -0.34 0.07 -0.04 1.64 1.36 3hibA1 LEU 2022 HG 0.05 0.33 0.09 -0.04 1.64 2.06 3hibA1 LEU 2022 HD13 0.05 -0.06 -0.08 -0.04 0.93 0.79 3hibA1 LEU 2022 HD23 0.03 -0.07 -0.09 -0.04 0.89 0.72 3hibA1 GLU 2023 H 0.02 -0.01 0.18 -0.55 8.60 8.24 3hibA1 GLU 2023 HA 0.02 0.20 0.57 -0.75 4.29 4.32 3hibA1 GLU 2023 HB2 0.02 -0.08 0.19 -0.04 2.09 2.18 3hibA1 GLU 2023 HB3 0.01 -0.15 0.25 -0.04 1.99 2.06 3hibA1 GLU 2023 HG2 0.02 0.07 0.10 -0.04 2.34 2.48 3hibA1 GLU 2023 HG3 0.01 -0.03 0.08 -0.04 2.34 2.37 3hibA1 ASP 2024 H 0.02 0.12 0.17 -0.55 8.40 8.17 3hibA1 ASP 2024 HA 0.02 0.46 1.06 -0.75 4.63 5.41 3hibA1 ASP 2024 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 3hibA1 ASP 2024 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 3hibA1 GLU 2025 H 0.01 0.07 0.07 -0.55 8.60 8.21 3hibA1 GLU 2025 HA 0.01 0.18 0.91 -0.75 4.29 4.63 3hibA1 GLU 2025 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 3hibA1 GLU 2025 HB3 0.01 0.07 0.13 -0.04 1.99 2.15 3hibA1 GLU 2025 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 3hibA1 GLU 2025 HG3 0.01 -0.06 -1.14 -0.04 2.34 1.11 3hibA1 GLU 2026 H 0.01 -0.17 0.03 -0.55 8.60 7.93 3hibA1 GLU 2026 HA 0.01 0.21 0.65 -0.75 4.29 4.41 3hibA1 GLU 2026 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 3hibA1 GLU 2026 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 3hibA1 GLU 2026 HG2 0.01 0.10 -0.03 -0.04 2.34 2.38 3hibA1 GLU 2026 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 3hibA1 ARG 2027 H 0.02 -0.17 -0.23 -0.55 8.46 7.53 3hibA1 ARG 2027 HA 0.03 0.20 0.47 -0.75 4.34 4.29 3hibA1 ARG 2027 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 3hibA1 ARG 2027 HB3 0.03 0.02 -0.10 -0.04 1.80 1.72 3hibA1 ARG 2027 HG2 0.05 -0.03 0.09 -0.04 1.67 1.74 3hibA1 ARG 2027 HG3 0.04 0.25 0.08 -0.04 1.67 2.00 3hibA1 ARG 2027 HD2 0.05 -0.10 -0.03 -0.04 3.22 3.10 3hibA1 ARG 2027 HD3 0.05 0.09 0.00 -0.04 3.22 3.33 3hibA1 ASP 2028 H 0.01 0.03 -0.40 -0.55 8.40 7.50 3hibA1 ASP 2028 HA 0.01 0.16 0.36 -0.75 4.63 4.41 3hibA1 ASP 2028 HB2 0.01 -0.10 0.11 -0.04 2.71 2.69 3hibA1 ASP 2028 HB3 0.00 0.03 -0.08 -0.04 2.70 2.61 3hibA1 GLU 2029 H -0.00 0.03 -0.73 -0.55 8.60 7.36 3hibA1 GLU 2029 HA -0.02 0.03 0.28 -0.75 4.29 3.83 3hibA1 GLU 2029 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 3hibA1 GLU 2029 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 3hibA1 GLU 2029 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.25 3hibA1 GLU 2029 HG3 -0.02 0.04 -0.11 -0.04 2.34 2.22 3hibA1 ILE 2030 H -0.01 0.23 -0.52 -0.55 8.25 7.40 3hibA1 ILE 2030 HA -0.07 0.04 0.37 -0.75 4.18 3.76 3hibA1 ILE 2030 HB 0.00 0.12 0.17 -0.04 1.89 2.14 3hibA1 ILE 2030 HG12 0.00 0.49 0.21 -0.04 1.49 2.15 3hibA1 ILE 2030 HG13 0.02 -0.08 0.04 -0.04 1.21 1.15 3hibA1 ILE 2030 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.64 3hibA1 ILE 2030 HD13 -0.02 -0.09 0.04 -0.04 0.88 0.78 3hibA1 LEU 2031 H -0.01 0.68 -0.10 -0.55 8.37 8.39 3hibA1 LEU 2031 HA -0.09 0.06 0.44 -0.75 4.35 4.01 3hibA1 LEU 2031 HB2 0.02 -0.04 0.17 -0.04 1.64 1.75 3hibA1 LEU 2031 HB3 0.04 -0.11 0.06 -0.04 1.64 1.59 3hibA1 LEU 2031 HG 0.06 0.15 0.04 -0.04 1.64 1.86 3hibA1 LEU 2031 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 3hibA1 LEU 2031 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 3hibA1 THR 2032 H -0.09 0.44 0.01 -0.55 8.28 8.10 3hibA1 THR 2032 HA -0.03 0.13 0.69 -0.75 4.39 4.43 3hibA1 THR 2032 HB -0.04 -0.11 0.10 -0.04 4.32 4.24 3hibA1 THR 2032 HG23 -0.04 0.07 -0.04 -0.04 1.22 1.17 3hibA1 LEU 2033 H -0.02 0.47 -0.01 -0.55 8.37 8.26 3hibA1 LEU 2033 HA -0.04 0.12 0.75 -0.75 4.35 4.42 3hibA1 LEU 2033 HB2 0.01 0.04 -0.16 -0.04 1.64 1.48 3hibA1 LEU 2033 HB3 -0.04 -0.15 0.06 -0.04 1.64 1.47 3hibA1 LEU 2033 HG -0.04 -0.05 -0.76 -0.04 1.64 0.75 3hibA1 LEU 2033 HD13 0.09 0.02 -0.20 -0.04 0.93 0.80 3hibA1 LEU 2033 HD23 -0.02 0.02 0.04 -0.04 0.89 0.90 3hibA1 THR 2034 H -0.06 0.10 0.16 -0.55 8.28 7.93 3hibA1 THR 2034 HA -0.02 0.20 0.57 -0.75 4.39 4.39 3hibA1 THR 2034 HB -0.03 0.01 0.18 -0.04 4.32 4.44 3hibA1 THR 2034 HG23 -0.05 0.05 0.08 -0.04 1.22 1.26 3hibA1 ASP 2035 H -0.01 0.20 0.19 -0.55 8.40 8.24 3hibA1 ASP 2035 HA 0.01 0.16 0.40 -0.75 4.63 4.45 3hibA1 ASP 2035 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 3hibA1 ASP 2035 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 3hibA1 SER 2036 H -0.01 0.05 -0.19 -0.55 8.46 7.76 3hibA1 SER 2036 HA 0.02 0.13 0.39 -0.75 4.49 4.27 3hibA1 SER 2036 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 3hibA1 SER 2036 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.87 3hibA1 GLN 2037 H -0.06 0.04 -0.30 -0.55 8.47 7.61 3hibA1 GLN 2037 HA -0.10 0.11 0.46 -0.75 4.36 4.08 3hibA1 GLN 2037 HB2 -0.10 0.06 0.10 -0.04 2.15 2.17 3hibA1 GLN 2037 HB3 -0.32 0.11 -0.01 -0.04 2.02 1.76 3hibA1 GLN 2037 HG2 -0.62 0.08 0.02 -0.04 2.40 1.85 3hibA1 GLN 2037 HG3 -0.19 -0.14 0.07 -0.04 2.39 2.09 3hibA1 GLN 2037 HE21 -0.12 0.05 0.07 -0.04 6.97 6.93 3hibA1 GLN 2037 HE22 -0.33 0.03 0.04 -0.04 7.69 7.40 3hibA1 LEU 2038 H 0.02 0.57 -0.14 -0.55 8.37 8.28 3hibA1 LEU 2038 HA 0.11 0.07 0.35 -0.75 4.35 4.12 3hibA1 LEU 2038 HB2 0.04 0.04 0.09 -0.04 1.64 1.76 3hibA1 LEU 2038 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 3hibA1 LEU 2038 HG 0.02 0.09 -0.24 -0.04 1.64 1.47 3hibA1 LEU 2038 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 3hibA1 LEU 2038 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 3hibA1 ALA 2039 H 0.06 0.30 -0.60 -0.55 8.40 7.61 3hibA1 ALA 2039 HA 0.06 0.04 0.43 -0.75 4.34 4.11 3hibA1 ALA 2039 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 3hibA1 GLN 2040 H 0.13 0.32 -0.18 -0.55 8.47 8.19 3hibA1 GLN 2040 HA 0.10 0.05 0.48 -0.75 4.36 4.24 3hibA1 GLN 2040 HB2 0.24 0.10 0.07 -0.04 2.15 2.53 3hibA1 GLN 2040 HB3 0.08 0.01 0.07 -0.04 2.02 2.14 3hibA1 GLN 2040 HG2 0.11 0.01 0.01 -0.04 2.40 2.49 3hibA1 GLN 2040 HG3 0.12 -0.03 0.08 -0.04 2.39 2.52 3hibA1 GLN 2040 HE21 0.07 -0.15 -0.16 -0.04 6.97 6.68 3hibA1 GLN 2040 HE22 0.08 0.34 0.01 -0.04 7.69 8.08 3hibA1 VAL 2041 H 0.15 0.27 -0.31 -0.55 8.24 7.80 3hibA1 VAL 2041 HA 0.07 0.11 0.48 -0.75 4.13 4.04 3hibA1 VAL 2041 HB 0.13 0.03 0.13 -0.04 2.12 2.37 3hibA1 VAL 2041 HG13 0.11 -0.01 -0.13 -0.04 0.97 0.90 3hibA1 VAL 2041 HG23 0.24 0.09 -0.09 -0.04 0.95 1.15 3hibA1 ALA 2042 H 0.10 0.58 -0.16 -0.55 8.40 8.37 3hibA1 ALA 2042 HA 0.07 0.01 0.36 -0.75 4.34 4.02 3hibA1 ALA 2042 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 3hibA1 ALA 2043 H 0.09 0.54 -0.13 -0.55 8.40 8.35 3hibA1 ALA 2043 HA 0.06 -0.02 0.35 -0.75 4.34 3.98 3hibA1 ALA 2043 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 3hibA1 PHE 2044 H 0.21 0.34 -0.46 -0.55 8.34 7.88 3hibA1 PHE 2044 HA 0.08 0.02 0.40 -0.75 4.62 4.36 3hibA1 PHE 2044 HB2 -0.01 0.03 0.16 -0.04 3.15 3.29 3hibA1 PHE 2044 HB3 -0.06 0.09 0.23 -0.04 3.06 3.28 3hibA1 PHE 2044 HD2 -0.05 -0.00 -0.08 -0.04 7.28 7.10 3hibA1 PHE 2044 HE2 -0.14 0.01 0.02 -0.04 7.38 7.23 3hibA1 PHE 2044 HZ 0.17 -0.06 -0.00 -0.04 7.32 7.38 3hibA1 VAL 2045 H 0.15 0.56 0.07 -0.55 8.24 8.47 3hibA1 VAL 2045 HA -0.05 0.01 0.44 -0.75 4.13 3.77 3hibA1 VAL 2045 HB 0.05 0.02 0.09 -0.04 2.12 2.24 3hibA1 VAL 2045 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 3hibA1 VAL 2045 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 3hibA1 ASN 2046 H 0.03 0.68 -0.23 -0.55 8.53 8.46 3hibA1 ASN 2046 HA 0.02 -0.04 0.34 -0.75 4.76 4.33 3hibA1 ASN 2046 HB2 0.03 0.15 0.11 -0.04 2.88 3.13 3hibA1 ASN 2046 HB3 0.02 -0.10 -0.06 -0.04 2.79 2.61 3hibA1 ASN 2046 HD21 0.04 -0.10 -0.09 -0.04 7.03 6.84 3hibA1 ASN 2046 HD22 0.04 -0.02 -0.09 -0.04 7.74 7.63 3hibA1 ASN 2047 H -0.07 0.37 -0.26 -0.55 8.53 8.03 3hibA1 ASN 2047 HA -0.03 0.16 0.96 -0.75 4.76 5.09 3hibA1 ASN 2047 HB2 -0.00 0.06 0.07 -0.04 2.88 2.96 3hibA1 ASN 2047 HB3 0.02 -0.06 0.13 -0.04 2.79 2.85 3hibA1 ASN 2047 HD21 0.04 -0.17 -0.06 -0.04 7.03 6.80 3hibA1 ASN 2047 HD22 0.05 0.07 -0.03 -0.04 7.74 7.78 3hibA1 TYR 2048 H -0.17 0.29 -0.16 -0.55 8.29 7.70 3hibA1 TYR 2048 HA -1.07 -0.01 0.51 -0.75 4.56 3.24 3hibA1 TYR 2048 HB2 -0.73 0.09 0.11 -0.04 3.06 2.49 3hibA1 TYR 2048 HB3 -0.27 0.01 0.12 -0.04 2.98 2.80 3hibA1 TYR 2048 HD2 -0.57 0.00 -0.06 -0.04 7.15 6.49 3hibA1 TYR 2048 HE2 -0.31 -0.07 0.04 -0.04 6.85 6.47 3hibA1 PRO 2049 HA -0.03 0.11 0.47 -0.51 4.44 4.48 3hibA1 PRO 2049 HB2 0.35 -0.04 -0.07 -0.04 2.28 2.48 3hibA1 PRO 2049 HB3 0.23 0.00 0.03 -0.04 2.02 2.24 3hibA1 PRO 2049 HG2 0.04 -0.11 0.04 -0.04 2.03 1.96 3hibA1 PRO 2049 HG3 0.01 0.14 0.09 -0.04 2.03 2.22 3hibA1 PRO 2049 HD2 -1.14 0.00 0.17 -0.04 3.68 2.66 3hibA1 PRO 2049 HD3 -1.45 0.16 0.31 -0.04 3.65 2.63 3hibA1 ASN 2050 H 0.03 0.19 0.05 -0.55 8.53 8.25 3hibA1 ASN 2050 HA 0.11 0.14 0.66 -0.75 4.76 4.91 3hibA1 ASN 2050 HB2 0.21 0.10 -0.06 -0.04 2.88 3.10 3hibA1 ASN 2050 HB3 -0.02 -0.07 0.19 -0.04 2.79 2.85 3hibA1 ASN 2050 HD21 -0.95 -0.05 0.02 -0.04 7.03 6.01 3hibA1 ASN 2050 HD22 -1.52 0.01 0.03 -0.04 7.74 6.22 3hibA1 VAL 2051 H 0.00 0.24 0.11 -0.55 8.24 8.04 3hibA1 VAL 2051 HA -0.10 0.40 1.16 -0.75 4.13 4.83 3hibA1 VAL 2051 HB -0.25 -0.05 -0.05 -0.04 2.12 1.73 3hibA1 VAL 2051 HG13 -0.32 -0.02 -0.24 -0.04 0.97 0.35 3hibA1 VAL 2051 HG23 -0.32 -0.01 -0.19 -0.04 0.95 0.40 3hibA1 GLU 2052 H -0.10 0.58 0.43 -0.55 8.60 8.97 3hibA1 GLU 2052 HA -0.04 0.16 0.96 -0.75 4.29 4.61 3hibA1 GLU 2052 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.10 3hibA1 GLU 2052 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.88 3hibA1 GLU 2052 HG2 -0.07 0.04 -0.22 -0.04 2.34 2.05 3hibA1 GLU 2052 HG3 -0.05 -0.03 -0.04 -0.04 2.34 2.18 3hibA1 LEU 2053 H -0.02 0.19 0.16 -0.55 8.37 8.15 3hibA1 LEU 2053 HA -0.02 0.30 1.03 -0.75 4.35 4.90 3hibA1 LEU 2053 HB2 -0.00 -0.01 -0.10 -0.04 1.64 1.49 3hibA1 LEU 2053 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 3hibA1 LEU 2053 HG 0.05 -0.02 -0.35 -0.04 1.64 1.27 3hibA1 LEU 2053 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 3hibA1 LEU 2053 HD23 0.02 -0.01 -0.28 -0.04 0.89 0.58 3hibA1 THR 2054 H 0.01 0.58 0.39 -0.55 8.28 8.71 3hibA1 THR 2054 HA 0.05 0.13 0.68 -0.75 4.39 4.49 3hibA1 THR 2054 HB -0.12 -0.03 0.16 -0.04 4.32 4.29 3hibA1 THR 2054 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.85 3hibA1 TYR 2055 H -0.35 0.25 0.24 -0.55 8.29 7.88 3hibA1 TYR 2055 HA -0.06 0.39 0.98 -0.75 4.56 5.11 3hibA1 TYR 2055 HB2 -0.11 -0.04 0.03 -0.04 3.06 2.89 3hibA1 TYR 2055 HB3 -0.09 0.00 -0.30 -0.04 2.98 2.56 3hibA1 TYR 2055 HD2 -0.24 -0.02 -0.24 -0.04 7.15 6.61 3hibA1 TYR 2055 HE2 -0.44 -0.00 -0.13 -0.04 6.85 6.23 3hibA1 SER 2056 H 0.09 0.30 0.39 -0.55 8.46 8.70 3hibA1 SER 2056 HA -0.21 0.10 0.64 -0.75 4.49 4.26 3hibA1 SER 2056 HB2 -0.03 0.00 0.03 -0.04 3.95 3.91 3hibA1 SER 2056 HB3 -0.06 -0.01 0.15 -0.04 3.93 3.97 3hibA1 LEU 2057 H -0.01 0.15 0.11 -0.55 8.37 8.07 3hibA1 LEU 2057 HA 0.10 0.30 0.98 -0.75 4.35 4.97 3hibA1 LEU 2057 HB2 0.06 0.08 0.09 -0.04 1.64 1.83 3hibA1 LEU 2057 HB3 0.10 -0.71 0.31 -0.04 1.64 1.30 3hibA1 LEU 2057 HG 0.10 0.01 -0.24 -0.04 1.64 1.47 3hibA1 LEU 2057 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 3hibA1 LEU 2057 HD23 0.21 0.04 -0.05 -0.04 0.89 1.05 3hibA1 ASN 2058 H 0.08 -0.25 0.24 -0.55 8.53 8.05 3hibA1 ASN 2058 HA 0.03 0.20 0.71 -0.75 4.76 4.94 3hibA1 ASN 2058 HB2 0.04 0.11 -0.03 -0.04 2.88 2.96 3hibA1 ASN 2058 HB3 0.05 -0.07 0.03 -0.04 2.79 2.75 3hibA1 ASN 2058 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3hibA1 ASN 2058 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 3hibA1 ASN 2059 H 0.07 -0.29 0.19 -0.55 8.53 7.95 3hibA1 ASN 2059 HA 0.07 0.00 0.32 -0.75 4.76 4.40 3hibA1 ASN 2059 HB2 0.03 0.17 -0.37 -0.04 2.88 2.66 3hibA1 ASN 2059 HB3 0.03 0.06 0.17 -0.04 2.79 3.01 3hibA1 ASN 2059 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 3hibA1 ASN 2059 HD22 0.01 0.06 -0.09 -0.04 7.74 7.68 3hibA1 SER 2060 H 0.04 0.03 -0.23 -0.55 8.46 7.75 3hibA1 SER 2060 HA 0.04 0.12 0.39 -0.75 4.49 4.28 3hibA1 SER 2060 HB2 0.02 -0.03 -0.39 -0.04 3.95 3.51 3hibA1 SER 2060 HB3 0.02 -0.03 0.15 -0.04 3.93 4.02 3hibA1 ASP 2061 H 0.04 0.13 -0.06 -0.55 8.40 7.97 3hibA1 ASP 2061 HA 0.01 0.10 0.05 -0.75 4.63 4.04 3hibA1 ASP 2061 HB2 0.00 0.06 -0.08 -0.04 2.71 2.65 3hibA1 ASP 2061 HB3 -0.01 0.03 0.04 -0.04 2.70 2.73 3hibA1 SER 2065 HA -0.01 -0.16 0.31 -0.75 4.49 3.88 3hibA1 SER 2065 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 3hibA1 SER 2065 HB3 -0.00 0.06 0.97 -0.04 3.93 4.92 3hibA1 GLY 2066 H -0.02 0.05 0.13 -0.55 8.43 8.04 3hibA1 GLY 2066 HA2 -0.03 0.20 0.64 -0.51 4.01 4.31 3hibA1 GLY 2066 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.81 3hibA1 VAL 2067 H -0.04 0.14 -0.22 -0.55 8.24 7.57 3hibA1 VAL 2067 HA -0.05 0.34 1.28 -0.75 4.13 4.95 3hibA1 VAL 2067 HB -0.03 -0.01 -0.01 -0.04 2.12 2.02 3hibA1 VAL 2067 HG13 -0.04 0.05 0.04 -0.04 0.97 0.98 3hibA1 VAL 2067 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 3hibA1 LYS 2068 H -0.06 0.09 0.14 -0.55 8.42 8.04 3hibA1 LYS 2068 HA -0.22 0.20 0.51 -0.75 4.32 4.06 3hibA1 LYS 2068 HB2 -0.04 -0.06 0.00 -0.04 1.87 1.73 3hibA1 LYS 2068 HB3 -0.06 0.12 0.03 -0.04 1.79 1.83 3hibA1 LYS 2068 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 3hibA1 LYS 2068 HG3 -0.05 -0.11 0.20 -0.04 1.46 1.46 3hibA1 LYS 2068 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3hibA1 LYS 2068 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3hibA1 LYS 2068 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 3hibA1 LYS 2068 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 3hibA1 GLN 2069 H -0.55 0.32 0.16 -0.55 8.47 7.85 3hibA1 GLN 2069 HA -0.06 0.11 0.78 -0.75 4.36 4.44 3hibA1 GLN 2069 HB2 -0.44 0.07 0.01 -0.04 2.15 1.75 3hibA1 GLN 2069 HB3 -0.01 -0.03 -0.08 -0.04 2.02 1.85 3hibA1 GLN 2069 HG2 0.04 -0.07 -0.01 -0.04 2.40 2.32 3hibA1 GLN 2069 HG3 -0.04 0.10 -0.10 -0.04 2.39 2.30 3hibA1 GLN 2069 HE21 0.17 0.02 -0.05 -0.04 6.97 7.06 3hibA1 GLN 2069 HE22 0.18 -0.04 -0.05 -0.04 7.69 7.74 3hibA1 LYS 2070 H 0.07 0.15 0.06 -0.55 8.42 8.15 3hibA1 LYS 2070 HA 0.21 0.32 1.01 -0.75 4.32 5.10 3hibA1 LYS 2070 HB2 0.07 -0.05 0.07 -0.04 1.87 1.91 3hibA1 LYS 2070 HB3 0.09 0.05 -0.13 -0.04 1.79 1.76 3hibA1 LYS 2070 HG2 0.10 0.04 -0.20 -0.04 1.46 1.35 3hibA1 LYS 2070 HG3 0.05 -0.02 -0.20 -0.04 1.46 1.24 3hibA1 LYS 2070 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.58 3hibA1 LYS 2070 HD3 0.07 0.01 -0.16 -0.04 1.68 1.56 3hibA1 LYS 2070 HE2 0.05 -0.00 -0.11 -0.04 2.99 2.89 3hibA1 LYS 2070 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 3hibA1 ILE 2071 H 0.27 0.40 0.21 -0.55 8.25 8.58 3hibA1 ILE 2071 HA 0.15 0.22 0.88 -0.75 4.18 4.68 3hibA1 ILE 2071 HB 0.20 -0.06 -0.01 -0.04 1.89 1.98 3hibA1 ILE 2071 HG12 0.11 -0.04 -0.08 -0.04 1.49 1.43 3hibA1 ILE 2071 HG13 0.14 0.31 0.12 -0.04 1.21 1.74 3hibA1 ILE 2071 HG23 0.07 0.01 -0.06 -0.04 0.93 0.92 3hibA1 ILE 2071 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.51 3hibA1 THR 2072 H 0.10 0.52 0.34 -0.55 8.28 8.70 3hibA1 THR 2072 HA 0.08 0.28 1.18 -0.75 4.39 5.18 3hibA1 THR 2072 HB 0.04 0.03 -0.09 -0.04 4.32 4.26 3hibA1 THR 2072 HG23 0.01 -0.01 0.08 -0.04 1.22 1.25 3hibA1 ILE 2073 H 0.11 0.57 0.28 -0.55 8.25 8.66 3hibA1 ILE 2073 HA 0.10 0.29 1.16 -0.75 4.18 4.98 3hibA1 ILE 2073 HB 0.15 -0.06 0.00 -0.04 1.89 1.94 3hibA1 ILE 2073 HG12 0.09 0.04 -0.21 -0.04 1.49 1.36 3hibA1 ILE 2073 HG13 0.10 -0.08 -0.27 -0.04 1.21 0.92 3hibA1 ILE 2073 HG23 0.09 0.02 -0.15 -0.04 0.93 0.85 3hibA1 ILE 2073 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.72 3hibA1 GLN 2074 H 0.04 0.68 0.35 -0.55 8.47 8.99 3hibA1 GLN 2074 HA -0.03 0.16 1.13 -0.75 4.36 4.88 3hibA1 GLN 2074 HB2 -0.07 0.08 0.11 -0.04 2.15 2.23 3hibA1 GLN 2074 HB3 -0.04 -0.07 -0.07 -0.04 2.02 1.79 3hibA1 GLN 2074 HG2 -0.04 -0.11 -0.10 -0.04 2.40 2.11 3hibA1 GLN 2074 HG3 -0.06 0.06 -0.49 -0.04 2.39 1.86 3hibA1 GLN 2074 HE21 -0.06 -0.01 -0.10 -0.04 6.97 6.75 3hibA1 GLN 2074 HE22 -0.06 -0.04 -0.11 -0.04 7.69 7.43 3hibA1 LEU 2075 H -0.05 0.40 0.20 -0.55 8.37 8.37 3hibA1 LEU 2075 HA -0.08 0.35 1.11 -0.75 4.35 4.98 3hibA1 LEU 2075 HB2 -0.04 -0.07 -0.02 -0.04 1.64 1.46 3hibA1 LEU 2075 HB3 -0.23 0.04 -0.11 -0.04 1.64 1.30 3hibA1 LEU 2075 HG 0.01 -0.07 -0.68 -0.04 1.64 0.86 3hibA1 LEU 2075 HD13 -0.07 -0.01 -0.24 -0.04 0.93 0.58 3hibA1 LEU 2075 HD23 -0.14 0.04 -0.15 -0.04 0.89 0.61 3hibA1 THR 2076 H -0.10 0.73 0.39 -0.55 8.28 8.75 3hibA1 THR 2076 HA -0.08 0.22 1.19 -0.75 4.39 4.97 3hibA1 THR 2076 HB -0.06 -0.04 -0.00 -0.04 4.32 4.17 3hibA1 THR 2076 HG23 -0.06 -0.03 -0.08 -0.04 1.22 1.01 3hibA1 ARG 2077 H -0.07 0.67 0.24 -0.55 8.46 8.75 3hibA1 ARG 2077 HA -0.07 0.26 0.93 -0.75 4.34 4.71 3hibA1 ARG 2077 HB2 -0.06 0.09 0.03 -0.04 1.90 1.92 3hibA1 ARG 2077 HB3 -0.04 -0.09 -0.11 -0.04 1.80 1.53 3hibA1 ARG 2077 HG2 -0.07 -0.01 -0.07 -0.04 1.67 1.48 3hibA1 ARG 2077 HG3 -0.13 -0.09 -0.19 -0.04 1.67 1.23 3hibA1 ARG 2077 HD2 -0.03 0.00 -0.18 -0.04 3.22 2.97 3hibA1 ARG 2077 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 3hibA1 ASP 2078 H -0.03 0.29 0.22 -0.55 8.40 8.33 3hibA1 ASP 2078 HA -0.03 0.09 0.54 -0.75 4.63 4.48 3hibA1 ASP 2078 HB2 -0.02 0.06 0.16 -0.04 2.71 2.88 3hibA1 ASP 2078 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 3hibA1 VAL 2079 H -0.02 0.16 -0.33 -0.55 8.24 7.50 3hibA1 VAL 2079 HA -0.01 0.01 0.45 -0.75 4.13 3.83 3hibA1 VAL 2079 HB -0.00 -0.05 -0.31 -0.04 2.12 1.71 3hibA1 VAL 2079 HG13 0.00 -0.03 -0.40 -0.04 0.97 0.50 3hibA1 VAL 2079 HG23 -0.00 0.05 0.12 -0.04 0.95 1.07 3hibA1 GLU 2080 H -0.01 0.05 0.06 -0.55 8.60 8.15 3hibA1 GLU 2080 HA -0.01 0.07 0.08 -0.75 4.29 3.67 3hibA1 GLU 2080 HB2 -0.01 -0.30 0.17 -0.04 2.09 1.91 3hibA1 GLU 2080 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 3hibA1 GLU 2080 HG2 0.00 0.09 -0.30 -0.04 2.34 2.09 3hibA1 GLU 2080 HG3 0.00 0.31 0.00 -0.04 2.34 2.62 3hibA1 PRO 2081 HA 0.01 0.05 0.46 -0.51 4.44 4.46 3hibA1 PRO 2081 HB2 0.03 0.22 0.06 -0.04 2.28 2.56 3hibA1 PRO 2081 HB3 0.02 0.07 0.10 -0.04 2.02 2.18 3hibA1 PRO 2081 HG2 0.03 -0.06 -0.09 -0.04 2.03 1.86 3hibA1 PRO 2081 HG3 0.04 0.05 -0.04 -0.04 2.03 2.04 3hibA1 PRO 2081 HD2 0.00 0.02 -0.15 -0.04 3.68 3.50 3hibA1 PRO 2081 HD3 0.00 0.19 0.06 -0.04 3.65 3.86 3hibA1 GLU 2082 H 0.02 0.16 0.16 -0.55 8.60 8.39 3hibA1 GLU 2082 HA 0.01 0.03 0.37 -0.75 4.29 3.95 3hibA1 GLU 2082 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 3hibA1 GLU 2082 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 3hibA1 GLU 2082 HG2 0.01 0.05 0.09 -0.04 2.34 2.45 3hibA1 GLU 2082 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 3hibA1 ASN 2083 H 0.03 0.27 -0.17 -0.55 8.53 8.11 3hibA1 ASN 2083 HA 0.03 0.14 0.39 -0.75 4.76 4.56 3hibA1 ASN 2083 HB2 0.03 -0.12 0.14 -0.04 2.88 2.90 3hibA1 ASN 2083 HB3 0.03 0.16 -0.16 -0.04 2.79 2.77 3hibA1 ASN 2083 HD21 0.03 0.06 -0.09 -0.04 7.03 6.98 3hibA1 ASN 2083 HD22 0.03 0.01 -0.24 -0.04 7.74 7.50 3hibA1 LEU 2084 H 0.04 0.11 0.08 -0.55 8.37 8.05 3hibA1 LEU 2084 HA 0.07 0.36 0.93 -0.75 4.35 4.95 3hibA1 LEU 2084 HB2 0.04 -0.03 0.09 -0.04 1.64 1.70 3hibA1 LEU 2084 HB3 0.07 -0.07 0.23 -0.04 1.64 1.83 3hibA1 LEU 2084 HG 0.05 -0.03 -0.25 -0.04 1.64 1.36 3hibA1 LEU 2084 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.79 3hibA1 LEU 2084 HD23 0.09 0.10 -0.15 -0.04 0.89 0.90 3hibA1 GLN 2085 H 0.05 0.02 -0.16 -0.55 8.47 7.83 3hibA1 GLN 2085 HA 0.04 0.07 0.52 -0.75 4.36 4.24 3hibA1 GLN 2085 HB2 0.04 -0.10 0.08 -0.04 2.15 2.12 3hibA1 GLN 2085 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 3hibA1 GLN 2085 HG2 0.05 -0.05 -0.04 -0.04 2.40 2.32 3hibA1 GLN 2085 HG3 0.06 0.22 -0.12 -0.04 2.39 2.52 3hibA1 GLN 2085 HE21 0.06 -0.05 0.03 -0.04 6.97 6.97 3hibA1 GLN 2085 HE22 0.06 0.09 0.02 -0.04 7.69 7.82 3hibA1 VAL 2086 H 0.03 0.73 0.43 -0.55 8.24 8.88 3hibA1 VAL 2086 HA 0.10 0.11 0.69 -0.75 4.13 4.28 3hibA1 VAL 2086 HB -0.04 0.00 0.05 -0.04 2.12 2.09 3hibA1 VAL 2086 HG13 -0.32 -0.00 -0.26 -0.04 0.97 0.35 3hibA1 VAL 2086 HG23 -0.13 -0.02 -0.20 -0.04 0.95 0.56 3hibA1 THR 2087 H 0.19 0.19 0.11 -0.55 8.28 8.22 3hibA1 THR 2087 HA 0.13 0.13 0.77 -0.75 4.39 4.66 3hibA1 THR 2087 HB 0.25 0.01 0.11 -0.04 4.32 4.65 3hibA1 THR 2087 HG23 0.23 -0.03 -0.19 -0.04 1.22 1.20 3hibA1 SER 2088 H 0.12 0.30 0.05 -0.55 8.46 8.40 3hibA1 SER 2088 HA 0.17 0.16 0.83 -0.75 4.49 4.89 3hibA1 SER 2088 HB2 0.07 0.08 -0.06 -0.04 3.95 3.99 3hibA1 SER 2088 HB3 0.18 0.10 0.11 -0.04 3.93 4.27 3hibA1 GLU 2089 H 0.01 0.26 0.14 -0.55 8.60 8.46 3hibA1 GLU 2089 HA -0.01 0.01 0.41 -0.75 4.29 3.95 3hibA1 GLU 2089 HB2 -0.13 0.05 0.14 -0.04 2.09 2.11 3hibA1 GLU 2089 HB3 -0.08 0.10 0.04 -0.04 1.99 2.01 3hibA1 GLU 2089 HG2 -0.07 0.03 0.04 -0.04 2.34 2.29 3hibA1 GLU 2089 HG3 -0.20 -0.07 0.06 -0.04 2.34 2.09 3hibA1 LYS 2090 H 0.03 0.10 -0.15 -0.55 8.42 7.85 3hibA1 LYS 2090 HA 0.05 0.11 0.63 -0.75 4.32 4.36 3hibA1 LYS 2090 HB2 -0.02 0.08 -0.23 -0.04 1.87 1.66 3hibA1 LYS 2090 HB3 0.10 -0.04 -0.05 -0.04 1.79 1.75 3hibA1 LYS 2090 HG2 -0.06 -0.12 -0.05 -0.04 1.46 1.19 3hibA1 LYS 2090 HG3 -0.15 0.22 0.04 -0.04 1.46 1.53 3hibA1 LYS 2090 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3hibA1 LYS 2090 HD3 0.00 0.00 -0.13 -0.04 1.68 1.52 3hibA1 LYS 2090 HE2 -0.05 -0.08 -0.09 -0.04 2.99 2.73 3hibA1 LYS 2090 HE3 -0.05 0.10 -0.02 -0.04 2.99 2.98 3hibA1 TYR 2091 H 0.23 0.09 -0.13 -0.55 8.29 7.93 3hibA1 TYR 2091 HA 0.10 0.07 0.61 -0.75 4.56 4.60 3hibA1 TYR 2091 HB2 0.14 0.27 0.21 -0.04 3.06 3.64 3hibA1 TYR 2091 HB3 0.06 -0.02 0.18 -0.04 2.98 3.16 3hibA1 TYR 2091 HD2 0.09 0.11 0.01 -0.04 7.15 7.33 3hibA1 TYR 2091 HE2 0.14 0.06 -0.13 -0.04 6.85 6.88 3hibA1 PRO 2092 HA -0.29 0.14 0.34 -0.51 4.44 4.12 3hibA1 PRO 2092 HB2 -0.78 -0.07 0.04 -0.04 2.28 1.44 3hibA1 PRO 2092 HB3 -0.35 0.01 0.07 -0.04 2.02 1.70 3hibA1 PRO 2092 HG2 -1.52 -0.01 -0.05 -0.04 2.03 0.41 3hibA1 PRO 2092 HG3 -0.44 -0.05 0.07 -0.04 2.03 1.58 3hibA1 PRO 2092 HD2 -0.54 0.04 0.17 -0.04 3.68 3.31 3hibA1 PRO 2092 HD3 -0.18 0.31 0.32 -0.04 3.65 4.06 3hibA1 PHE 2093 H -0.93 0.09 -0.39 -0.55 8.34 6.56 3hibA1 PHE 2093 HA -0.12 0.26 0.95 -0.75 4.62 4.95 3hibA1 PHE 2093 HB2 -0.36 0.03 -0.10 -0.04 3.15 2.68 3hibA1 PHE 2093 HB3 -0.07 -0.09 -0.12 -0.04 3.06 2.74 3hibA1 PHE 2093 HD2 -0.45 -0.01 -0.31 -0.04 7.28 6.48 3hibA1 PHE 2093 HE2 -0.11 -0.01 -0.14 -0.04 7.38 7.08 3hibA1 PHE 2093 HZ -0.07 0.01 -0.08 -0.04 7.32 7.13 3hibA1 ASP 2094 H 0.17 1.04 0.33 -0.55 8.40 9.39 3hibA1 ASP 2094 HA 0.12 0.06 0.50 -0.75 4.63 4.55 3hibA1 ASP 2094 HB2 0.10 -0.07 0.22 -0.04 2.71 2.92 3hibA1 ASP 2094 HB3 0.08 -0.14 0.02 -0.04 2.70 2.62 3hibA1 LYS 2095 H 0.10 0.24 0.26 -0.55 8.42 8.46 3hibA1 LYS 2095 HA 0.08 0.06 0.73 -0.75 4.32 4.44 3hibA1 LYS 2095 HB2 0.14 0.10 -0.13 -0.04 1.87 1.95 3hibA1 LYS 2095 HB3 0.08 0.06 -0.00 -0.04 1.79 1.89 3hibA1 LYS 2095 HG2 -0.15 -0.03 -0.22 -0.04 1.46 1.02 3hibA1 LYS 2095 HG3 -0.08 0.08 -0.31 -0.04 1.46 1.11 3hibA1 LYS 2095 HD2 -0.26 0.04 -0.06 -0.04 1.69 1.37 3hibA1 LYS 2095 HD3 -0.24 0.04 -0.10 -0.04 1.68 1.33 3hibA1 LYS 2095 HE2 -0.05 -0.07 0.04 -0.04 2.99 2.87 3hibA1 LYS 2095 HE3 -0.11 -0.04 -0.03 -0.04 2.99 2.76 3hibA1 LEU 2096 H -0.01 0.17 0.13 -0.55 8.37 8.11 3hibA1 LEU 2096 HA 0.01 0.24 0.87 -0.75 4.35 4.72 3hibA1 LEU 2096 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 3hibA1 LEU 2096 HB3 0.00 0.05 -0.04 -0.04 1.64 1.61 3hibA1 LEU 2096 HG 0.02 -0.04 -0.20 -0.04 1.64 1.39 3hibA1 LEU 2096 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 3hibA1 LEU 2096 HD23 0.03 0.02 -0.15 -0.04 0.89 0.74 3hibA1 GLU 2097 H 0.01 0.64 0.26 -0.55 8.60 8.96 3hibA1 GLU 2097 HA -0.15 0.01 0.45 -0.75 4.29 3.85 3hibA1 GLU 2097 HB2 0.08 0.14 0.07 -0.04 2.09 2.34 3hibA1 GLU 2097 HB3 0.10 -0.08 0.15 -0.04 1.99 2.13 3hibA1 GLU 2097 HG2 0.06 -0.06 -0.22 -0.04 2.34 2.09 3hibA1 GLU 2097 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 3hibA1 SER 2098 H -0.32 0.14 0.26 -0.55 8.46 8.00 3hibA1 SER 2098 HA 0.01 0.16 0.84 -0.75 4.49 4.74 3hibA1 SER 2098 HB2 -0.18 0.06 -0.18 -0.04 3.95 3.62 3hibA1 SER 2098 HB3 -0.41 -0.02 -0.01 -0.04 3.93 3.45 3hibA1 TRP 2099 H -0.00 0.73 0.39 -0.55 7.97 8.54 3hibA1 TRP 2099 HA -0.30 0.28 1.05 -0.75 4.62 4.90 3hibA1 TRP 2099 HB2 -0.11 -0.05 -0.12 -0.04 3.23 2.91 3hibA1 TRP 2099 HB3 -0.03 0.02 -0.16 -0.04 3.23 3.02 3hibA1 TRP 2099 HD1 -0.09 -0.06 -0.30 -0.04 7.22 6.73 3hibA1 TRP 2099 HE1 -0.03 0.06 -0.16 -0.04 10.20 10.02 3hibA1 TRP 2099 HE3 0.06 -0.05 -0.68 -0.04 7.59 6.87 3hibA1 TRP 2099 HZ2 -0.06 0.05 -0.09 -0.04 7.44 7.29 3hibA1 TRP 2099 HZ3 0.06 0.13 -0.16 -0.04 7.13 7.12 3hibA1 TRP 2099 HH2 -0.03 0.18 -0.13 -0.04 7.19 7.18 3hibA1 TRP 2100 H 0.37 0.66 0.32 -0.55 7.97 8.78 3hibA1 TRP 2100 HA 0.06 0.21 1.02 -0.75 4.62 5.16 3hibA1 TRP 2100 HB2 0.06 -0.01 0.08 -0.04 3.23 3.31 3hibA1 TRP 2100 HB3 0.04 -0.01 -0.12 -0.04 3.23 3.10 3hibA1 TRP 2100 HD1 0.01 -0.05 -0.15 -0.04 7.22 6.99 3hibA1 TRP 2100 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 3hibA1 TRP 2100 HE3 -0.03 0.02 -0.20 -0.04 7.59 7.34 3hibA1 TRP 2100 HZ2 -0.04 -0.02 -0.10 -0.04 7.44 7.24 3hibA1 TRP 2100 HZ3 -0.11 0.11 -0.30 -0.04 7.13 6.79 3hibA1 TRP 2100 HH2 -0.08 0.05 -0.13 -0.04 7.19 6.99 3hibA1 LEU 2101 H 0.20 0.74 0.33 -0.55 8.37 9.09 3hibA1 LEU 2101 HA 0.21 0.25 0.94 -0.75 4.35 4.99 3hibA1 LEU 2101 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 3hibA1 LEU 2101 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.63 3hibA1 LEU 2101 HG -0.08 0.03 -0.16 -0.04 1.64 1.39 3hibA1 LEU 2101 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.71 3hibA1 LEU 2101 HD23 0.08 0.02 -0.22 -0.04 0.89 0.74 3hibA1 VAL 2102 H 0.27 0.66 0.33 -0.55 8.24 8.94 3hibA1 VAL 2102 HA 0.16 0.34 1.22 -0.75 4.13 5.09 3hibA1 VAL 2102 HB 0.39 -0.09 0.06 -0.04 2.12 2.44 3hibA1 VAL 2102 HG13 0.07 0.00 -0.22 -0.04 0.97 0.78 3hibA1 VAL 2102 HG23 0.11 0.02 -0.35 -0.04 0.95 0.69 3hibA1 LEU 2103 H 0.12 0.71 0.34 -0.55 8.37 8.99 3hibA1 LEU 2103 HA -0.01 0.31 1.13 -0.75 4.35 5.03 3hibA1 LEU 2103 HB2 -0.06 -0.01 -0.02 -0.04 1.64 1.51 3hibA1 LEU 2103 HB3 -0.05 -0.07 0.18 -0.04 1.64 1.66 3hibA1 LEU 2103 HG -0.44 -0.06 -0.18 -0.04 1.64 0.92 3hibA1 LEU 2103 HD13 -0.31 0.03 0.00 -0.04 0.93 0.61 3hibA1 LEU 2103 HD23 -0.60 -0.01 -0.10 -0.04 0.89 0.15 3hibA1 GLY 2104 H -0.04 0.64 0.40 -0.55 8.43 8.88 3hibA1 GLY 2104 HA2 -0.13 0.00 0.94 -0.51 4.01 4.32 3hibA1 GLY 2104 HA3 0.25 0.07 0.37 -0.51 4.01 4.18 3hibA1 GLU 2105 H -0.01 0.68 0.24 -0.55 8.60 8.96 3hibA1 GLU 2105 HA -0.15 0.23 0.99 -0.75 4.29 4.61 3hibA1 GLU 2105 HB2 -0.32 0.06 -0.09 -0.04 2.09 1.70 3hibA1 GLU 2105 HB3 0.01 -0.03 0.22 -0.04 1.99 2.15 3hibA1 GLU 2105 HG2 -0.02 -0.25 -0.01 -0.04 2.34 2.03 3hibA1 GLU 2105 HG3 -0.06 0.14 -0.00 -0.04 2.34 2.38 3hibA1 VAL 2106 H 0.05 0.27 0.12 -0.55 8.24 8.13 3hibA1 VAL 2106 HA 0.10 0.07 0.37 -0.75 4.13 3.91 3hibA1 VAL 2106 HB 0.05 -0.00 0.11 -0.04 2.12 2.23 3hibA1 VAL 2106 HG13 0.08 0.03 -0.08 -0.04 0.97 0.95 3hibA1 VAL 2106 HG23 0.24 0.02 0.02 -0.04 0.95 1.19 3hibA1 SER 2107 H 0.02 0.13 -0.05 -0.55 8.46 8.00 3hibA1 SER 2107 HA 0.02 0.09 0.40 -0.75 4.49 4.25 3hibA1 SER 2107 HB2 0.03 0.06 0.05 -0.04 3.95 4.04 3hibA1 SER 2107 HB3 0.02 0.00 0.13 -0.04 3.93 4.05 3hibA1 LYS 2108 H 0.02 0.09 -0.21 -0.55 8.42 7.77 3hibA1 LYS 2108 HA 0.02 0.18 0.77 -0.75 4.32 4.54 3hibA1 LYS 2108 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 3hibA1 LYS 2108 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 3hibA1 LYS 2108 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 3hibA1 LYS 2108 HG3 0.02 -0.10 -0.09 -0.04 1.46 1.25 3hibA1 LYS 2108 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.54 3hibA1 LYS 2108 HD3 -0.02 0.02 0.02 -0.04 1.68 1.67 3hibA1 LYS 2108 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 3hibA1 LYS 2108 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 3hibA1 LYS 2109 H 0.03 0.17 -0.23 -0.55 8.42 7.83 3hibA1 LYS 2109 HA 0.03 -0.07 0.28 -0.75 4.32 3.79 3hibA1 LYS 2109 HB2 -0.01 -0.17 0.25 -0.04 1.87 1.90 3hibA1 LYS 2109 HB3 -0.00 0.06 0.08 -0.04 1.79 1.89 3hibA1 LYS 2109 HG2 0.01 0.55 -0.44 -0.04 1.46 1.54 3hibA1 LYS 2109 HG3 -0.01 -0.08 0.10 -0.04 1.46 1.42 3hibA1 LYS 2109 HD2 0.00 0.11 -0.17 -0.04 1.69 1.59 3hibA1 LYS 2109 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.53 3hibA1 LYS 2109 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3hibA1 LYS 2109 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 3hibA1 GLU 2110 H 0.07 0.21 -0.06 -0.55 8.60 8.26 3hibA1 GLU 2110 HA 0.10 0.38 0.85 -0.75 4.29 4.87 3hibA1 GLU 2110 HB2 0.09 0.05 -0.05 -0.04 2.09 2.14 3hibA1 GLU 2110 HB3 0.21 -0.16 0.05 -0.04 1.99 2.05 3hibA1 GLU 2110 HG2 0.17 0.01 -0.20 -0.04 2.34 2.27 3hibA1 GLU 2110 HG3 0.08 0.16 0.09 -0.04 2.34 2.63 3hibA1 LEU 2111 H 0.09 0.77 0.08 -0.55 8.37 8.77 3hibA1 LEU 2111 HA 0.11 0.04 0.86 -0.75 4.35 4.60 3hibA1 LEU 2111 HB2 -0.00 -0.06 -0.47 -0.04 1.64 1.07 3hibA1 LEU 2111 HB3 0.02 -0.03 -0.14 -0.04 1.64 1.45 3hibA1 LEU 2111 HG 0.05 0.02 -0.20 -0.04 1.64 1.47 3hibA1 LEU 2111 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 3hibA1 LEU 2111 HD23 0.04 0.03 -0.42 -0.04 0.89 0.50 3hibA1 TYR 2112 H 0.29 0.26 0.29 -0.55 8.29 8.57 3hibA1 TYR 2112 HA 0.07 0.02 0.46 -0.75 4.56 4.35 3hibA1 TYR 2112 HB2 -0.07 0.12 0.11 -0.04 3.06 3.18 3hibA1 TYR 2112 HB3 0.03 -0.04 0.01 -0.04 2.98 2.94 3hibA1 TYR 2112 HD2 -0.13 -0.04 -0.14 -0.04 7.15 6.80 3hibA1 TYR 2112 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.83 3hibA1 ALA 2113 H 0.16 0.31 0.24 -0.55 8.40 8.55 3hibA1 ALA 2113 HA 0.10 0.20 0.58 -0.75 4.34 4.47 3hibA1 ALA 2113 HB3 0.15 0.01 -0.05 -0.04 1.41 1.49 3hibA1 ILE 2114 H 0.09 0.28 0.22 -0.55 8.25 8.28 3hibA1 ILE 2114 HA 0.12 0.41 1.09 -0.75 4.18 5.04 3hibA1 ILE 2114 HB 0.05 -0.01 -0.18 -0.04 1.89 1.71 3hibA1 ILE 2114 HG12 0.22 -0.05 -0.18 -0.04 1.49 1.43 3hibA1 ILE 2114 HG13 0.16 0.07 -0.06 -0.04 1.21 1.34 3hibA1 ILE 2114 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.85 3hibA1 ILE 2114 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.62 3hibA1 LYS 2115 H 0.16 0.44 0.29 -0.55 8.42 8.75 3hibA1 LYS 2115 HA 0.09 0.10 0.68 -0.75 4.32 4.43 3hibA1 LYS 2115 HB2 0.06 0.07 -0.20 -0.04 1.87 1.77 3hibA1 LYS 2115 HB3 0.02 -0.07 -0.01 -0.04 1.79 1.69 3hibA1 LYS 2115 HG2 -0.10 0.02 -0.29 -0.04 1.46 1.05 3hibA1 LYS 2115 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 3hibA1 LYS 2115 HD2 0.07 0.05 -0.01 -0.04 1.69 1.75 3hibA1 LYS 2115 HD3 0.04 -0.08 -0.14 -0.04 1.68 1.46 3hibA1 LYS 2115 HE2 0.13 -0.03 0.03 -0.04 2.99 3.08 3hibA1 LYS 2115 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3hibA1 LYS 2116 H 0.06 0.16 0.15 -0.55 8.42 8.25 3hibA1 LYS 2116 HA -0.05 0.32 0.98 -0.75 4.32 4.81 3hibA1 LYS 2116 HB2 0.11 -0.03 0.07 -0.04 1.87 1.98 3hibA1 LYS 2116 HB3 0.01 -0.04 0.17 -0.04 1.79 1.89 3hibA1 LYS 2116 HG2 -0.14 -0.01 -0.20 -0.04 1.46 1.06 3hibA1 LYS 2116 HG3 -0.42 0.08 -0.00 -0.04 1.46 1.07 3hibA1 LYS 2116 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 3hibA1 LYS 2116 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 3hibA1 LYS 2116 HE2 -0.13 -0.01 -0.09 -0.04 2.99 2.72 3hibA1 LYS 2116 HE3 -0.32 0.01 -0.08 -0.04 2.99 2.55 3hibA1 VAL 2117 H -0.10 0.71 0.37 -0.55 8.24 8.66 3hibA1 VAL 2117 HA -0.12 0.19 0.87 -0.75 4.13 4.32 3hibA1 VAL 2117 HB -0.45 0.00 -0.00 -0.04 2.12 1.63 3hibA1 VAL 2117 HG13 -0.79 -0.00 -0.36 -0.04 0.97 -0.23 3hibA1 VAL 2117 HG23 -0.30 -0.00 -0.30 -0.04 0.95 0.30 3hibA1 THR 2118 H 0.01 0.25 0.16 -0.55 8.28 8.15 3hibA1 THR 2118 HA 0.15 0.18 0.86 -0.75 4.39 4.83 3hibA1 THR 2118 HB 0.07 0.10 0.04 -0.04 4.32 4.48 3hibA1 THR 2118 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 3hibA1 LEU 2119 H 0.10 0.24 -0.08 -0.55 8.37 8.09 3hibA1 LEU 2119 HA -0.00 0.11 0.67 -0.75 4.35 4.38 3hibA1 LEU 2119 HB2 -0.30 0.03 0.04 -0.04 1.64 1.37 3hibA1 LEU 2119 HB3 -0.20 0.09 0.04 -0.04 1.64 1.53 3hibA1 LEU 2119 HG -0.28 0.01 -0.17 -0.04 1.64 1.17 3hibA1 LEU 2119 HD13 -0.14 0.02 -0.46 -0.04 0.93 0.30 3hibA1 LEU 2119 HD23 -1.57 0.01 -0.19 -0.04 0.89 -0.90 3hibA1 ASN 2120 H 0.04 0.28 -0.32 -0.55 8.53 7.99 3hibA1 ASN 2120 HA 0.03 0.18 0.39 -0.75 4.76 4.60 3hibA1 ASN 2120 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 3hibA1 ASN 2120 HB3 0.04 -0.04 -0.03 -0.04 2.79 2.72 3hibA1 ASN 2120 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 3hibA1 ASN 2120 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 3hibA1 LYS 2121 H -0.02 0.10 -0.56 -0.55 8.42 7.39 3hibA1 LYS 2121 HA -0.01 0.23 0.95 -0.75 4.32 4.73 3hibA1 LYS 2121 HB2 -0.04 0.10 -0.09 -0.04 1.87 1.79 3hibA1 LYS 2121 HB3 -0.03 -0.11 0.12 -0.04 1.79 1.73 3hibA1 LYS 2121 HG2 -0.01 -0.11 -0.40 -0.04 1.46 0.90 3hibA1 LYS 2121 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 3hibA1 LYS 2121 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.62 3hibA1 LYS 2121 HD3 -0.01 0.26 0.06 -0.04 1.68 1.95 3hibA1 LYS 2121 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 3hibA1 LYS 2121 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3hibA1 GLU 2122 H -0.03 0.15 0.14 -0.55 8.60 8.32 3hibA1 GLU 2122 HA -0.04 0.07 0.16 -0.75 4.29 3.73 3hibA1 GLU 2122 HB2 -0.02 -0.16 0.12 -0.04 2.09 1.99 3hibA1 GLU 2122 HB3 -0.03 0.00 0.04 -0.04 1.99 1.96 3hibA1 GLU 2122 HG2 -0.03 0.07 0.02 -0.04 2.34 2.35 3hibA1 GLU 2122 HG3 -0.03 0.01 -0.33 -0.04 2.34 1.95 3hibA1 THR 2123 H -0.05 0.05 -0.39 -0.55 8.28 7.33 3hibA1 THR 2123 HA -0.07 0.27 0.70 -0.75 4.39 4.53 3hibA1 THR 2123 HB -0.05 0.02 -0.31 -0.04 4.32 3.93 3hibA1 THR 2123 HG23 -0.06 -0.03 -0.18 -0.04 1.22 0.92 3hibA1 GLN 2124 H -0.10 0.64 0.31 -0.55 8.47 8.78 3hibA1 GLN 2124 HA -0.19 0.16 0.85 -0.75 4.36 4.42 3hibA1 GLN 2124 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.07 3hibA1 GLN 2124 HB3 -0.46 0.01 0.00 -0.04 2.02 1.53 3hibA1 GLN 2124 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 3hibA1 GLN 2124 HG3 -0.09 0.11 -0.03 -0.04 2.39 2.34 3hibA1 GLN 2124 HE21 -0.09 0.24 -0.26 -0.04 6.97 6.81 3hibA1 GLN 2124 HE22 -0.08 0.12 -0.07 -0.04 7.69 7.61 3hibA1 GLN 2125 H -0.52 0.27 0.19 -0.55 8.47 7.86 3hibA1 GLN 2125 HA -0.19 0.25 0.95 -0.75 4.36 4.61 3hibA1 GLN 2125 HB2 -0.15 -0.06 -0.20 -0.04 2.15 1.69 3hibA1 GLN 2125 HB3 -0.15 -0.01 -0.08 -0.04 2.02 1.74 3hibA1 GLN 2125 HG2 -0.05 0.04 -0.17 -0.04 2.40 2.17 3hibA1 GLN 2125 HG3 -0.07 0.02 -0.08 -0.04 2.39 2.22 3hibA1 GLN 2125 HE21 -0.06 -0.02 -0.12 -0.04 6.97 6.73 3hibA1 GLN 2125 HE22 -0.07 0.02 -0.16 -0.04 7.69 7.44 3hibA1 TYR 2126 H 0.03 0.92 0.39 -0.55 8.29 9.07 3hibA1 TYR 2126 HA 0.02 0.15 0.84 -0.75 4.56 4.81 3hibA1 TYR 2126 HB2 0.03 -0.02 -0.08 -0.04 3.06 2.95 3hibA1 TYR 2126 HB3 0.03 -0.00 0.03 -0.04 2.98 3.00 3hibA1 TYR 2126 HD2 0.00 0.04 -0.11 -0.04 7.15 7.05 3hibA1 TYR 2126 HE2 -0.04 -0.00 -0.12 -0.04 6.85 6.65 3hibA1 GLU 2127 H 0.17 0.24 0.15 -0.55 8.60 8.61 3hibA1 GLU 2127 HA 0.12 0.25 1.09 -0.75 4.29 5.00 3hibA1 GLU 2127 HB2 0.09 0.09 -0.05 -0.04 2.09 2.18 3hibA1 GLU 2127 HB3 0.07 -0.02 -0.17 -0.04 1.99 1.83 3hibA1 GLU 2127 HG2 0.08 -0.06 0.09 -0.04 2.34 2.42 3hibA1 GLU 2127 HG3 0.08 0.00 -0.06 -0.04 2.34 2.32 3hibA1 LEU 2128 H 0.13 0.35 0.19 -0.55 8.37 8.49 3hibA1 LEU 2128 HA 0.12 0.17 0.88 -0.75 4.35 4.77 3hibA1 LEU 2128 HB2 0.12 -0.06 -0.05 -0.04 1.64 1.61 3hibA1 LEU 2128 HB3 0.13 0.07 -0.13 -0.04 1.64 1.67 3hibA1 LEU 2128 HG 0.11 -0.08 -0.25 -0.04 1.64 1.38 3hibA1 LEU 2128 HD13 0.08 0.00 -0.28 -0.04 0.93 0.70 3hibA1 LEU 2128 HD23 0.09 0.04 -0.28 -0.04 0.89 0.70 3hibA1 GLU 2129 H 0.14 0.22 0.17 -0.55 8.60 8.58 3hibA1 GLU 2129 HA 0.20 0.22 0.84 -0.75 4.29 4.81 3hibA1 GLU 2129 HB2 0.09 -0.03 0.02 -0.04 2.09 2.12 3hibA1 GLU 2129 HB3 0.09 0.01 0.08 -0.04 1.99 2.12 3hibA1 GLU 2129 HG2 0.02 0.05 -0.09 -0.04 2.34 2.29 3hibA1 GLU 2129 HG3 0.05 -0.01 -0.14 -0.04 2.34 2.20 3hibA1 PHE 2130 H 0.20 0.49 0.28 -0.55 8.34 8.75 3hibA1 PHE 2130 HA 0.04 0.22 0.75 -0.75 4.62 4.87 3hibA1 PHE 2130 HB2 0.06 -0.01 0.10 -0.04 3.15 3.26 3hibA1 PHE 2130 HB3 0.14 -0.05 -0.22 -0.04 3.06 2.90 3hibA1 PHE 2130 HD2 0.09 0.04 0.01 -0.04 7.28 7.37 3hibA1 PHE 2130 HE2 0.22 -0.07 -0.14 -0.04 7.38 7.35 3hibA1 PHE 2130 HZ 0.18 -0.08 -0.10 -0.04 7.32 7.28 3hibA1 ASP 2131 H 0.03 0.16 0.14 -0.55 8.40 8.18 3hibA1 ASP 2131 HA -0.17 0.09 0.61 -0.75 4.63 4.40 3hibA1 ASP 2131 HB2 -0.09 0.00 0.07 -0.04 2.71 2.66 3hibA1 ASP 2131 HB3 -0.11 0.07 -0.12 -0.04 2.70 2.50 3hibA1 THR 2132 H -0.16 0.20 -0.11 -0.55 8.28 7.66 3hibA1 THR 2132 HA -0.16 0.14 0.98 -0.75 4.39 4.60 3hibA1 THR 2132 HB -0.08 0.07 0.18 -0.04 4.32 4.46 3hibA1 THR 2132 HG23 -0.03 -0.05 -0.07 -0.04 1.22 1.03 3hibA1 PRO 2133 HA -0.00 -0.01 0.16 -0.51 4.44 4.08 3hibA1 PRO 2133 HB2 0.46 0.06 -0.27 -0.04 2.28 2.48 3hibA1 PRO 2133 HB3 0.16 -0.06 0.04 -0.04 2.02 2.12 3hibA1 PRO 2133 HG2 0.43 -0.01 -0.04 -0.04 2.03 2.36 3hibA1 PRO 2133 HG3 0.53 -0.02 -0.00 -0.04 2.03 2.50 3hibA1 PRO 2133 HD2 0.15 0.16 0.40 -0.04 3.68 4.34 3hibA1 PRO 2133 HD3 -0.13 0.11 0.02 -0.04 3.65 3.61 3hibA1 THR 2134 H 0.22 0.07 0.07 -0.55 8.28 8.09 3hibA1 THR 2134 HA 0.09 0.14 0.72 -0.75 4.39 4.59 3hibA1 THR 2134 HB 0.16 -0.04 0.14 -0.04 4.32 4.55 3hibA1 THR 2134 HG23 0.07 0.04 -0.06 -0.04 1.22 1.23 3hibA1 SER 2135 H 0.05 0.19 0.19 -0.55 8.46 8.35 3hibA1 SER 2135 HA -0.01 0.02 0.20 -0.75 4.49 3.94 3hibA1 SER 2135 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 3hibA1 SER 2135 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 3hibA1 GLY 2136 H -0.05 0.26 -0.02 -0.55 8.43 8.08 3hibA1 GLY 2136 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 3hibA1 GLY 2136 HA3 -0.06 0.14 0.76 -0.51 4.01 4.33 3hibA1 LYS 2137 H -0.37 0.35 -0.04 -0.55 8.42 7.80 3hibA1 LYS 2137 HA -0.20 -0.05 0.14 -0.75 4.32 3.45 3hibA1 LYS 2137 HB2 -0.06 0.12 0.30 -0.04 1.87 2.20 3hibA1 LYS 2137 HB3 -0.07 0.14 -0.40 -0.04 1.79 1.42 3hibA1 LYS 2137 HG2 -0.07 -0.08 -0.43 -0.04 1.46 0.84 3hibA1 LYS 2137 HG3 -0.03 -0.01 -0.20 -0.04 1.46 1.18 3hibA1 LYS 2137 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.56 3hibA1 LYS 2137 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.44 3hibA1 LYS 2137 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 3hibA1 LYS 2137 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.76 3hibA1 HIS 2138 H -0.06 0.31 0.22 -0.55 8.41 8.34 3hibA1 HIS 2138 HA 0.00 0.21 0.94 -0.75 4.63 5.03 3hibA1 HIS 2138 HB2 0.05 -0.04 0.00 -0.04 3.26 3.24 3hibA1 HIS 2138 HB3 0.01 -0.04 0.03 -0.04 3.20 3.16 3hibA1 HIS 2138 HD2 0.16 -0.03 -0.18 -0.04 6.97 6.87 3hibA1 HIS 2138 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 3hibA1 ASN 2139 H 0.05 0.17 0.14 -0.55 8.53 8.34 3hibA1 ASN 2139 HA -0.10 0.19 0.74 -0.75 4.76 4.83 3hibA1 ASN 2139 HB2 -0.02 -0.08 0.25 -0.04 2.88 2.98 3hibA1 ASN 2139 HB3 -0.07 0.02 0.09 -0.04 2.79 2.79 3hibA1 ASN 2139 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 3hibA1 ASN 2139 HD22 0.01 -0.03 0.05 -0.04 7.74 7.72 3hibA1 LEU 2140 H -0.41 0.61 0.42 -0.55 8.37 8.46 3hibA1 LEU 2140 HA -0.41 0.17 0.98 -0.75 4.35 4.33 3hibA1 LEU 2140 HB2 -1.26 -0.01 0.09 -0.04 1.64 0.42 3hibA1 LEU 2140 HB3 -0.78 0.04 0.05 -0.04 1.64 0.90 3hibA1 LEU 2140 HG -0.23 0.01 -0.19 -0.04 1.64 1.20 3hibA1 LEU 2140 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3hibA1 LEU 2140 HD23 -0.58 -0.00 -0.16 -0.04 0.89 0.11 3hibA1 THR 2141 H -0.49 0.60 0.44 -0.55 8.28 8.28 3hibA1 THR 2141 HA -0.53 0.24 1.16 -0.75 4.39 4.51 3hibA1 THR 2141 HB -1.34 -0.06 0.01 -0.04 4.32 2.89 3hibA1 THR 2141 HG23 -1.25 0.00 -0.25 -0.04 1.22 -0.33 3hibA1 ILE 2142 H -0.47 0.69 0.37 -0.55 8.25 8.29 3hibA1 ILE 2142 HA -0.16 0.36 1.19 -0.75 4.18 4.81 3hibA1 ILE 2142 HB -0.12 -0.02 0.15 -0.04 1.89 1.86 3hibA1 ILE 2142 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.30 3hibA1 ILE 2142 HG13 0.01 -0.07 -0.29 -0.04 1.21 0.82 3hibA1 ILE 2142 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 3hibA1 ILE 2142 HD13 -0.33 -0.01 -0.16 -0.04 0.88 0.35 3hibA1 TRP 2143 H 0.36 0.66 0.37 -0.55 7.97 8.81 3hibA1 TRP 2143 HA 0.07 0.27 1.17 -0.75 4.62 5.37 3hibA1 TRP 2143 HB2 0.05 -0.05 0.11 -0.04 3.23 3.30 3hibA1 TRP 2143 HB3 0.09 0.04 -0.06 -0.04 3.23 3.26 3hibA1 TRP 2143 HD1 0.05 0.05 -0.11 -0.04 7.22 7.17 3hibA1 TRP 2143 HE1 0.00 0.01 -0.11 -0.04 10.20 10.06 3hibA1 TRP 2143 HE3 -0.03 0.16 -0.13 -0.04 7.59 7.55 3hibA1 TRP 2143 HZ2 -0.04 -0.00 -0.10 -0.04 7.44 7.26 3hibA1 TRP 2143 HZ3 -0.11 -0.09 -0.13 -0.04 7.13 6.77 3hibA1 TRP 2143 HH2 -0.09 -0.12 -0.16 -0.04 7.19 6.78 3hibA1 CYS 2144 H 0.29 0.88 0.36 -0.55 8.50 9.48 3hibA1 CYS 2144 HA 0.30 0.20 0.91 -0.75 4.58 5.24 3hibA1 CYS 2144 HB2 0.10 -0.02 -0.06 -0.04 2.97 2.94 3hibA1 CYS 2144 HB3 0.18 -0.05 0.19 -0.04 2.97 3.25 3hibA1 VAL 2145 H 0.47 0.67 0.22 -0.55 8.24 9.05 3hibA1 VAL 2145 HA 0.33 0.11 1.09 -0.75 4.13 4.90 3hibA1 VAL 2145 HB 0.44 -0.03 0.08 -0.04 2.12 2.56 3hibA1 VAL 2145 HG13 0.19 0.05 -0.12 -0.04 0.97 1.05 3hibA1 VAL 2145 HG23 0.21 -0.01 -0.18 -0.04 0.95 0.93 3hibA1 CYS 2146 H -0.24 0.12 0.16 -0.55 8.50 7.99 3hibA1 CYS 2146 HA -1.38 0.19 0.76 -0.75 4.58 3.40 3hibA1 CYS 2146 HB2 -2.50 0.04 0.02 -0.04 2.97 0.49 3hibA1 CYS 2146 HB3 -0.63 0.05 0.10 -0.04 2.97 2.46 3hibA1 ASP 2147 H -0.70 0.66 0.36 -0.55 8.40 8.17 3hibA1 ASP 2147 HA 0.01 0.19 0.65 -0.75 4.63 4.72 3hibA1 ASP 2147 HB2 -0.25 0.01 0.01 -0.04 2.71 2.44 3hibA1 ASP 2147 HB3 -1.36 -0.04 -0.08 -0.04 2.70 1.17 3hibA1 SER 2148 H -0.42 -0.05 -0.14 -0.55 8.46 7.31 3hibA1 SER 2148 HA -0.30 0.36 1.05 -0.75 4.49 4.84 3hibA1 SER 2148 HB2 -0.47 -0.08 -0.01 -0.04 3.95 3.35 3hibA1 SER 2148 HB3 -0.62 0.07 0.01 -0.04 3.93 3.35 3hibA1 TYR 2149 H -0.17 0.11 0.01 -0.55 8.29 7.69 3hibA1 TYR 2149 HA 0.05 0.24 0.75 -0.75 4.56 4.85 3hibA1 TYR 2149 HB2 -0.24 -0.12 -0.04 -0.04 3.06 2.62 3hibA1 TYR 2149 HB3 0.15 0.09 0.11 -0.04 2.98 3.28 3hibA1 TYR 2149 HD2 -0.03 -0.08 0.00 -0.04 7.15 7.00 3hibA1 TYR 2149 HE2 -0.20 0.04 0.02 -0.04 6.85 6.66 3hibA1 LEU 2150 H 0.28 0.25 0.19 -0.55 8.37 8.54 3hibA1 LEU 2150 HA 0.08 0.14 0.96 -0.75 4.35 4.78 3hibA1 LEU 2150 HB2 0.11 0.04 0.09 -0.04 1.64 1.83 3hibA1 LEU 2150 HB3 0.07 0.02 0.07 -0.04 1.64 1.76 3hibA1 LEU 2150 HG 0.02 0.02 -0.06 -0.04 1.64 1.58 3hibA1 LEU 2150 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 3hibA1 LEU 2150 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 3hibA1 ASP 2151 H 0.10 0.15 0.20 -0.55 8.40 8.31 3hibA1 ASP 2151 HA 0.13 0.01 0.40 -0.75 4.63 4.42 3hibA1 ASP 2151 HB2 0.11 -0.02 -0.28 -0.04 2.71 2.48 3hibA1 ASP 2151 HB3 0.19 0.14 0.20 -0.04 2.70 3.19 3hibA1 ALA 2152 H 0.11 0.05 -0.28 -0.55 8.40 7.73 3hibA1 ALA 2152 HA 0.26 0.25 0.93 -0.75 4.34 5.02 3hibA1 ALA 2152 HB3 -0.17 0.01 -0.01 -0.04 1.41 1.20 3hibA1 ASP 2153 H 0.17 -0.08 -0.03 -0.55 8.40 7.91 3hibA1 ASP 2153 HA 0.43 0.18 0.62 -0.75 4.63 5.10 3hibA1 ASP 2153 HB2 0.20 -0.03 0.05 -0.04 2.71 2.88 3hibA1 ASP 2153 HB3 0.28 0.07 0.14 -0.04 2.70 3.15 3hibA1 LYS 2154 H 0.29 0.48 0.41 -0.55 8.42 9.04 3hibA1 LYS 2154 HA 0.13 0.17 0.84 -0.75 4.32 4.70 3hibA1 LYS 2154 HB2 0.09 -0.09 0.03 -0.04 1.87 1.86 3hibA1 LYS 2154 HB3 0.06 -0.03 0.10 -0.04 1.79 1.88 3hibA1 LYS 2154 HG2 0.15 0.06 -0.33 -0.04 1.46 1.30 3hibA1 LYS 2154 HG3 0.03 0.03 -0.08 -0.04 1.46 1.40 3hibA1 LYS 2154 HD2 0.06 -0.11 0.14 -0.04 1.69 1.73 3hibA1 LYS 2154 HD3 0.12 0.29 0.03 -0.04 1.68 2.09 3hibA1 LYS 2154 HE2 0.05 -0.01 0.10 -0.04 2.99 3.08 3hibA1 LYS 2154 HE3 -0.01 0.00 0.17 -0.04 2.99 3.12 3hibA1 GLU 2155 H 0.04 0.33 0.28 -0.55 8.60 8.70 3hibA1 GLU 2155 HA -0.10 0.41 0.91 -0.75 4.29 4.76 3hibA1 GLU 2155 HB2 -0.58 -0.05 0.00 -0.04 2.09 1.42 3hibA1 GLU 2155 HB3 -0.04 0.00 -0.15 -0.04 1.99 1.77 3hibA1 GLU 2155 HG2 0.07 -0.03 -0.09 -0.04 2.34 2.25 3hibA1 GLU 2155 HG3 -0.06 0.01 -0.18 -0.04 2.34 2.06 3hibA1 LEU 2156 H -0.27 0.44 0.35 -0.55 8.37 8.35 3hibA1 LEU 2156 HA -0.07 0.08 0.64 -0.75 4.35 4.25 3hibA1 LEU 2156 HB2 0.06 0.05 0.03 -0.04 1.64 1.74 3hibA1 LEU 2156 HB3 0.02 0.10 0.17 -0.04 1.64 1.88 3hibA1 LEU 2156 HG 0.02 0.05 -0.24 -0.04 1.64 1.43 3hibA1 LEU 2156 HD13 -0.06 0.01 0.02 -0.04 0.93 0.85 3hibA1 LEU 2156 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.96 3hibA1 SER 2157 H -0.05 0.18 0.22 -0.55 8.46 8.26 3hibA1 SER 2157 HA -0.24 0.24 1.30 -0.75 4.49 5.03 3hibA1 SER 2157 HB2 -0.12 -0.01 -0.03 -0.04 3.95 3.74 3hibA1 SER 2157 HB3 -0.26 0.05 -0.03 -0.04 3.93 3.64 3hibA1 PHE 2158 H -0.50 0.86 0.46 -0.55 8.34 8.61 3hibA1 PHE 2158 HA -0.03 0.09 0.58 -0.75 4.62 4.51 3hibA1 PHE 2158 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 3hibA1 PHE 2158 HB3 0.03 0.11 -0.07 -0.04 3.06 3.09 3hibA1 PHE 2158 HD2 -0.21 0.02 -0.39 -0.04 7.28 6.66 3hibA1 PHE 2158 HE2 -0.34 -0.00 -0.19 -0.04 7.38 6.81 3hibA1 PHE 2158 HZ -0.36 -0.01 -0.16 -0.04 7.32 6.75 3hibA1 GLU 2159 H 0.18 0.18 0.17 -0.55 8.60 8.59 3hibA1 GLU 2159 HA -0.05 0.28 1.26 -0.75 4.29 5.02 3hibA1 GLU 2159 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 3hibA1 GLU 2159 HB3 0.02 0.11 -0.09 -0.04 1.99 2.00 3hibA1 GLU 2159 HG2 -0.01 0.01 -0.11 -0.04 2.34 2.18 3hibA1 GLU 2159 HG3 0.02 -0.08 -0.11 -0.04 2.34 2.13 3hibA1 ILE 2160 H 0.01 0.55 0.39 -0.55 8.25 8.65 3hibA1 ILE 2160 HA 0.15 0.13 0.77 -0.75 4.18 4.49 3hibA1 ILE 2160 HB 0.15 0.12 0.04 -0.04 1.89 2.16 3hibA1 ILE 2160 HG12 0.08 0.24 0.27 -0.04 1.49 2.05 3hibA1 ILE 2160 HG13 0.05 -0.33 0.09 -0.04 1.21 0.98 3hibA1 ILE 2160 HG23 0.23 0.00 -0.04 -0.04 0.93 1.08 3hibA1 ILE 2160 HD13 0.37 0.04 -0.07 -0.04 0.88 1.18 3hibA1 ASN 2161 H 0.06 0.21 0.03 -0.55 8.53 8.29 3hibA1 ASN 2161 HA -0.01 0.15 1.04 -0.75 4.76 5.18 3hibA1 ASN 2161 HB2 0.03 -0.05 0.11 -0.04 2.88 2.93 3hibA1 ASN 2161 HB3 0.01 0.06 0.25 -0.04 2.79 3.07 3hibA1 ASN 2161 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.94 3hibA1 ASN 2161 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 3hibA1 VAL 2162 H -0.00 -0.18 -0.80 -0.55 8.24 6.71 3hibA1 VAL 2162 HA 0.00 -0.06 -0.13 -0.75 4.13 3.18 3hibA1 VAL 2162 HB -0.11 -0.14 -1.12 -0.04 2.12 0.71 3hibA1 VAL 2162 HG13 -0.02 0.16 0.12 -0.04 0.97 1.19 3hibA1 VAL 2162 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.85