============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 -31.870 -8.879 3.899 -99.200 -91.000 PHE 14 1.000 -16.116 1.265 0.421 -99.200 -91.000 TYR 17 0.840 -14.725 -3.171 -6.045 -99.200 -91.000 TYR 57 0.840 1.125 2.042 -6.485 -99.200 -91.000 HIS 79 0.900 -10.328 10.736 3.837 -99.200 -91.000 HIS 82 0.900 -4.659 12.822 -0.162 -99.200 -91.000 HIS 89 0.900 3.576 10.920 -5.310 -99.200 -91.000 TYR 109 0.840 26.054 9.028 3.614 -99.200 -91.000 HIS 127 0.900 -1.965 7.562 6.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0hA16 GLY 1837 HA2 0.00 -0.06 0.19 -0.51 4.01 3.64 2b0hA16 GLY 1837 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2b0hA16 ILE 1838 H 0.00 0.19 0.12 -0.55 8.25 8.02 2b0hA16 ILE 1838 HA 0.02 0.15 0.77 -0.75 4.18 4.38 2b0hA16 ILE 1838 HB 0.02 0.09 -0.15 -0.04 1.89 1.80 2b0hA16 ILE 1838 HG12 0.04 0.10 0.02 -0.04 1.49 1.61 2b0hA16 ILE 1838 HG13 0.03 -0.02 0.14 -0.04 1.21 1.33 2b0hA16 ILE 1838 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2b0hA16 ILE 1838 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 2b0hA16 ASP 1839 H 0.06 0.14 0.15 -0.55 8.40 8.19 2b0hA16 ASP 1839 HA 0.01 0.16 0.51 -0.75 4.63 4.56 2b0hA16 ASP 1839 HB2 0.22 -0.02 0.17 -0.04 2.71 3.03 2b0hA16 ASP 1839 HB3 0.40 0.00 0.07 -0.04 2.70 3.13 2b0hA16 PRO 1840 HA -0.08 0.11 0.33 -0.51 4.44 4.30 2b0hA16 PRO 1840 HB2 -0.19 0.02 0.20 -0.04 2.28 2.27 2b0hA16 PRO 1840 HB3 -0.12 0.08 0.16 -0.04 2.02 2.09 2b0hA16 PRO 1840 HG2 -0.53 0.04 0.01 -0.04 2.03 1.51 2b0hA16 PRO 1840 HG3 -0.20 0.07 0.10 -0.04 2.03 1.95 2b0hA16 PRO 1840 HD2 -0.31 0.07 0.19 -0.04 3.68 3.59 2b0hA16 PRO 1840 HD3 -0.12 0.22 0.27 -0.04 3.65 3.98 2b0hA16 PHE 1841 H 0.02 0.18 -0.94 -0.55 8.34 7.05 2b0hA16 PHE 1841 HA 0.01 0.17 0.58 -0.75 4.62 4.62 2b0hA16 PHE 1841 HB2 0.00 0.01 -0.00 -0.04 3.15 3.12 2b0hA16 PHE 1841 HB3 0.01 0.05 0.05 -0.04 3.06 3.13 2b0hA16 PHE 1841 HD2 0.00 0.01 -0.00 -0.04 7.28 7.25 2b0hA16 PHE 1841 HE2 0.00 0.01 -0.01 -0.04 7.38 7.35 2b0hA16 PHE 1841 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2b0hA16 THR 1842 H 0.09 0.25 -0.07 -0.55 8.28 8.00 2b0hA16 THR 1842 HA 0.07 0.18 0.59 -0.75 4.39 4.48 2b0hA16 THR 1842 HB 0.04 0.02 0.08 -0.04 4.32 4.41 2b0hA16 THR 1842 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 2b0hA16 MET 1843 H 0.02 0.05 -0.60 -0.55 8.47 7.38 2b0hA16 MET 1843 HA 0.01 0.11 0.49 -0.75 4.52 4.38 2b0hA16 MET 1843 HB2 -0.03 0.16 0.14 -0.04 2.15 2.37 2b0hA16 MET 1843 HB3 -0.01 0.01 -0.02 -0.04 2.03 1.97 2b0hA16 MET 1843 HG2 -0.03 0.01 0.02 -0.04 2.63 2.59 2b0hA16 MET 1843 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.52 2b0hA16 MET 1843 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 2b0hA16 GLY 1844 H 0.01 0.18 -0.07 -0.55 8.43 8.00 2b0hA16 GLY 1844 HA2 0.02 0.09 0.47 -0.51 4.01 4.08 2b0hA16 GLY 1844 HA3 0.02 -0.01 0.31 -0.51 4.01 3.83 2b0hA16 ASP 1845 H 0.03 0.37 0.22 -0.55 8.40 8.48 2b0hA16 ASP 1845 HA 0.04 0.07 0.42 -0.75 4.63 4.41 2b0hA16 ASP 1845 HB2 0.03 0.09 0.18 -0.04 2.71 2.97 2b0hA16 ASP 1845 HB3 0.03 -0.15 0.04 -0.04 2.70 2.57 2b0hA16 PRO 1846 HA 0.11 0.12 0.56 -0.51 4.44 4.73 2b0hA16 PRO 1846 HB2 0.08 0.14 0.05 -0.04 2.28 2.51 2b0hA16 PRO 1846 HB3 0.07 0.03 0.08 -0.04 2.02 2.15 2b0hA16 PRO 1846 HG2 0.06 -0.06 0.09 -0.04 2.03 2.08 2b0hA16 PRO 1846 HG3 0.06 0.07 0.12 -0.04 2.03 2.25 2b0hA16 PRO 1846 HD2 0.05 -0.06 0.27 -0.04 3.68 3.90 2b0hA16 PRO 1846 HD3 0.06 0.46 0.37 -0.04 3.65 4.50 2b0hA16 GLU 1847 H 0.06 0.11 -0.12 -0.55 8.60 8.10 2b0hA16 GLU 1847 HA 0.03 -0.00 0.36 -0.75 4.29 3.92 2b0hA16 GLU 1847 HB2 -0.06 0.03 0.21 -0.04 2.09 2.23 2b0hA16 GLU 1847 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 2b0hA16 GLU 1847 HG2 0.05 0.07 -0.63 -0.04 2.34 1.78 2b0hA16 GLU 1847 HG3 -0.17 0.01 0.02 -0.04 2.34 2.16 2b0hA16 GLY 1848 H 0.06 0.06 -0.00 -0.55 8.43 8.00 2b0hA16 GLY 1848 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2b0hA16 GLY 1848 HA3 0.10 0.16 0.71 -0.51 4.01 4.48 2b0hA16 SER 1849 H 0.17 0.21 0.17 -0.55 8.46 8.46 2b0hA16 SER 1849 HA 0.05 0.23 0.87 -0.75 4.49 4.88 2b0hA16 SER 1849 HB2 -0.09 -0.06 0.22 -0.04 3.95 3.98 2b0hA16 SER 1849 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 2b0hA16 PHE 1850 H 0.28 0.42 -0.44 -0.55 8.34 8.04 2b0hA16 PHE 1850 HA 0.27 -0.03 0.36 -0.75 4.62 4.46 2b0hA16 PHE 1850 HB2 0.09 0.06 0.08 -0.04 3.15 3.34 2b0hA16 PHE 1850 HB3 0.06 0.38 0.07 -0.04 3.06 3.53 2b0hA16 PHE 1850 HD2 0.07 0.06 0.01 -0.04 7.28 7.39 2b0hA16 PHE 1850 HE2 0.05 0.05 0.01 -0.04 7.38 7.44 2b0hA16 PHE 1850 HZ 0.05 0.05 0.17 -0.04 7.32 7.54 2b0hA16 VAL 1851 H 0.10 0.24 -0.44 -0.55 8.24 7.59 2b0hA16 VAL 1851 HA -0.09 0.10 0.29 -0.75 4.13 3.68 2b0hA16 VAL 1851 HB -0.02 0.01 0.02 -0.04 2.12 2.08 2b0hA16 VAL 1851 HG13 0.07 0.06 0.04 -0.04 0.97 1.10 2b0hA16 VAL 1851 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 2b0hA16 ASP 1852 H -0.18 0.41 -0.27 -0.55 8.40 7.81 2b0hA16 ASP 1852 HA -0.16 0.10 0.51 -0.75 4.63 4.32 2b0hA16 ASP 1852 HB2 -0.22 -0.00 0.09 -0.04 2.71 2.54 2b0hA16 ASP 1852 HB3 -0.56 0.08 0.16 -0.04 2.70 2.34 2b0hA16 TYR 1853 H -0.40 0.29 0.01 -0.55 8.29 7.63 2b0hA16 TYR 1853 HA -0.08 0.02 0.41 -0.75 4.56 4.15 2b0hA16 TYR 1853 HB2 -0.13 0.06 0.13 -0.04 3.06 3.07 2b0hA16 TYR 1853 HB3 -0.05 0.14 0.10 -0.04 2.98 3.13 2b0hA16 TYR 1853 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.02 2b0hA16 TYR 1853 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2b0hA16 GLN 1854 H -0.39 0.73 -0.11 -0.55 8.47 8.15 2b0hA16 GLN 1854 HA -0.29 -0.02 0.43 -0.75 4.36 3.73 2b0hA16 GLN 1854 HB2 -1.20 0.03 0.09 -0.04 2.15 1.03 2b0hA16 GLN 1854 HB3 -0.39 0.10 0.09 -0.04 2.02 1.78 2b0hA16 GLN 1854 HG2 -0.12 -0.04 -0.37 -0.04 2.40 1.83 2b0hA16 GLN 1854 HG3 -0.13 -0.08 -0.14 -0.04 2.39 2.00 2b0hA16 GLN 1854 HE21 0.20 0.53 0.06 -0.04 6.97 7.71 2b0hA16 GLN 1854 HE22 0.15 -0.02 -0.02 -0.04 7.69 7.75 2b0hA16 THR 1855 H -0.16 0.36 -0.31 -0.55 8.28 7.63 2b0hA16 THR 1855 HA -0.06 0.02 0.29 -0.75 4.39 3.88 2b0hA16 THR 1855 HB -0.08 0.08 0.18 -0.04 4.32 4.46 2b0hA16 THR 1855 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 2b0hA16 THR 1856 H -0.07 0.52 -0.16 -0.55 8.28 8.03 2b0hA16 THR 1856 HA -0.03 0.04 0.36 -0.75 4.39 4.01 2b0hA16 THR 1856 HB -0.04 0.05 0.09 -0.04 4.32 4.39 2b0hA16 THR 1856 HG23 0.04 0.02 0.12 -0.04 1.22 1.37 2b0hA16 MET 1857 H -0.01 0.60 -0.03 -0.55 8.47 8.49 2b0hA16 MET 1857 HA 0.00 0.01 0.37 -0.75 4.52 4.15 2b0hA16 MET 1857 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 2b0hA16 MET 1857 HB3 0.01 -0.00 0.09 -0.04 2.03 2.09 2b0hA16 MET 1857 HG2 -0.01 0.44 0.20 -0.04 2.63 3.22 2b0hA16 MET 1857 HG3 0.01 -0.04 -0.09 -0.04 2.56 2.40 2b0hA16 MET 1857 HE3 0.03 -0.02 -0.08 -0.04 2.10 1.99 2b0hA16 VAL 1858 H -0.02 0.43 -0.26 -0.55 8.24 7.84 2b0hA16 VAL 1858 HA 0.01 0.03 0.56 -0.75 4.13 3.98 2b0hA16 VAL 1858 HB 0.00 -0.07 0.08 -0.04 2.12 2.09 2b0hA16 VAL 1858 HG13 -0.01 0.09 0.04 -0.04 0.97 1.05 2b0hA16 VAL 1858 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 2b0hA16 ARG 1859 H -0.01 0.36 -0.35 -0.55 8.46 7.90 2b0hA16 ARG 1859 HA -0.00 0.05 0.53 -0.75 4.34 4.16 2b0hA16 ARG 1859 HB2 -0.01 0.17 0.17 -0.04 1.90 2.18 2b0hA16 ARG 1859 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.75 2b0hA16 ARG 1859 HG2 -0.02 0.49 0.25 -0.04 1.67 2.36 2b0hA16 ARG 1859 HG3 -0.02 -0.07 0.07 -0.04 1.67 1.61 2b0hA16 ARG 1859 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2b0hA16 ARG 1859 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.03 2b0hA16 THR 1860 H 0.00 0.38 -0.08 -0.55 8.28 8.03 2b0hA16 THR 1860 HA 0.01 0.03 0.40 -0.75 4.39 4.07 2b0hA16 THR 1860 HB 0.01 0.10 0.13 -0.04 4.32 4.52 2b0hA16 THR 1860 HG23 0.00 -0.04 0.01 -0.04 1.22 1.16 2b0hA16 ALA 1861 H 0.01 0.56 -0.22 -0.55 8.40 8.20 2b0hA16 ALA 1861 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 2b0hA16 ALA 1861 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 2b0hA16 LYS 1862 H 0.01 0.39 -0.40 -0.55 8.42 7.86 2b0hA16 LYS 1862 HA 0.00 0.01 0.43 -0.75 4.32 4.01 2b0hA16 LYS 1862 HB2 0.00 0.20 0.16 -0.04 1.87 2.20 2b0hA16 LYS 1862 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 2b0hA16 LYS 1862 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 2b0hA16 LYS 1862 HG3 0.00 0.23 0.15 -0.04 1.46 1.80 2b0hA16 LYS 1862 HD2 -0.00 -0.01 0.08 -0.04 1.69 1.71 2b0hA16 LYS 1862 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 2b0hA16 LYS 1862 HE2 0.00 0.13 -0.08 -0.04 2.99 3.00 2b0hA16 LYS 1862 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.83 2b0hA16 ALA 1863 H 0.01 0.43 -0.21 -0.55 8.40 8.08 2b0hA16 ALA 1863 HA 0.01 0.03 0.46 -0.75 4.34 4.09 2b0hA16 ALA 1863 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2b0hA16 ILE 1864 H 0.02 0.64 -0.11 -0.55 8.25 8.25 2b0hA16 ILE 1864 HA 0.02 0.03 0.55 -0.75 4.18 4.02 2b0hA16 ILE 1864 HB 0.03 0.13 0.17 -0.04 1.89 2.17 2b0hA16 ILE 1864 HG12 0.06 -0.06 -0.04 -0.04 1.49 1.40 2b0hA16 ILE 1864 HG13 0.04 0.27 -0.02 -0.04 1.21 1.45 2b0hA16 ILE 1864 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2b0hA16 ILE 1864 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.77 2b0hA16 ALA 1865 H 0.01 0.63 -0.12 -0.55 8.40 8.37 2b0hA16 ALA 1865 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 2b0hA16 ALA 1865 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 2b0hA16 VAL 1866 H 0.00 0.61 -0.10 -0.55 8.24 8.21 2b0hA16 VAL 1866 HA -0.00 0.02 0.37 -0.75 4.13 3.77 2b0hA16 VAL 1866 HB 0.00 0.04 0.12 -0.04 2.12 2.25 2b0hA16 VAL 1866 HG13 0.00 0.02 0.06 -0.04 0.97 1.02 2b0hA16 VAL 1866 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.89 2b0hA16 THR 1867 H 0.01 0.37 -0.52 -0.55 8.28 7.58 2b0hA16 THR 1867 HA 0.00 0.02 0.48 -0.75 4.39 4.13 2b0hA16 THR 1867 HB 0.01 0.18 0.25 -0.04 4.32 4.72 2b0hA16 THR 1867 HG23 0.01 -0.05 -0.04 -0.04 1.22 1.10 2b0hA16 VAL 1868 H 0.00 0.70 0.06 -0.55 8.24 8.45 2b0hA16 VAL 1868 HA -0.00 0.00 0.40 -0.75 4.13 3.78 2b0hA16 VAL 1868 HB -0.00 -0.07 0.14 -0.04 2.12 2.14 2b0hA16 VAL 1868 HG13 -0.00 0.11 0.05 -0.04 0.97 1.09 2b0hA16 VAL 1868 HG23 -0.01 0.07 -0.00 -0.04 0.95 0.97 2b0hA16 GLN 1869 H -0.00 0.51 -0.37 -0.55 8.47 8.06 2b0hA16 GLN 1869 HA -0.00 0.03 0.44 -0.75 4.36 4.07 2b0hA16 GLN 1869 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2b0hA16 GLN 1869 HB3 -0.00 0.10 0.15 -0.04 2.02 2.22 2b0hA16 GLN 1869 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.31 2b0hA16 GLN 1869 HG3 -0.00 0.02 -0.18 -0.04 2.39 2.18 2b0hA16 GLN 1869 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 2b0hA16 GLN 1869 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2b0hA16 GLU 1870 H 0.00 0.44 -0.24 -0.55 8.60 8.25 2b0hA16 GLU 1870 HA -0.00 0.05 0.68 -0.75 4.29 4.27 2b0hA16 GLU 1870 HB2 0.00 0.17 0.27 -0.04 2.09 2.50 2b0hA16 GLU 1870 HB3 0.00 -0.10 0.04 -0.04 1.99 1.89 2b0hA16 GLU 1870 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 2b0hA16 GLU 1870 HG3 0.00 0.36 0.12 -0.04 2.34 2.78 2b0hA16 MET 1871 H 0.00 0.59 -0.09 -0.55 8.47 8.43 2b0hA16 MET 1871 HA 0.00 -0.01 0.28 -0.75 4.52 4.04 2b0hA16 MET 1871 HB2 -0.00 0.15 0.15 -0.04 2.15 2.42 2b0hA16 MET 1871 HB3 0.00 -0.03 0.02 -0.04 2.03 1.98 2b0hA16 MET 1871 HG2 0.00 -0.11 -0.05 -0.04 2.63 2.43 2b0hA16 MET 1871 HG3 0.00 0.48 0.07 -0.04 2.56 3.07 2b0hA16 MET 1871 HE3 0.00 -0.02 -0.24 -0.04 2.10 1.80 2b0hA16 VAL 1872 H -0.00 0.46 -0.24 -0.55 8.24 7.91 2b0hA16 VAL 1872 HA -0.00 0.06 0.43 -0.75 4.13 3.87 2b0hA16 VAL 1872 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 2b0hA16 VAL 1872 HG13 -0.00 0.03 0.00 -0.04 0.97 0.96 2b0hA16 VAL 1872 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 2b0hA16 THR 1873 H -0.00 0.24 -0.46 -0.55 8.28 7.51 2b0hA16 THR 1873 HA -0.00 0.06 0.52 -0.75 4.39 4.21 2b0hA16 THR 1873 HB -0.00 0.06 0.24 -0.04 4.32 4.58 2b0hA16 THR 1873 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 2b0hA16 LYS 1874 H -0.00 0.78 0.01 -0.55 8.42 8.66 2b0hA16 LYS 1874 HA -0.00 0.00 0.49 -0.75 4.32 4.06 2b0hA16 LYS 1874 HB2 -0.00 0.07 0.10 -0.04 1.87 2.00 2b0hA16 LYS 1874 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 2b0hA16 LYS 1874 HG2 -0.00 0.15 0.08 -0.04 1.46 1.64 2b0hA16 LYS 1874 HG3 0.00 -0.06 -0.07 -0.04 1.46 1.28 2b0hA16 LYS 1874 HD2 -0.00 -0.08 0.04 -0.04 1.69 1.60 2b0hA16 LYS 1874 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2b0hA16 LYS 1874 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2b0hA16 LYS 1874 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2b0hA16 SER 1875 H -0.00 0.44 -0.20 -0.55 8.46 8.15 2b0hA16 SER 1875 HA -0.00 0.06 0.00 -0.75 4.49 3.79 2b0hA16 SER 1875 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.86 2b0hA16 SER 1875 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.98 2b0hA16 ASN 1876 H -0.01 0.20 -0.81 -0.55 8.53 7.37 2b0hA16 ASN 1876 HA -0.01 0.02 0.38 -0.75 4.76 4.39 2b0hA16 ASN 1876 HB2 -0.01 0.14 0.07 -0.04 2.88 3.05 2b0hA16 ASN 1876 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.69 2b0hA16 ASN 1876 HD21 -0.01 0.02 0.09 -0.04 7.03 7.10 2b0hA16 ASN 1876 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.68 2b0hA16 THR 1877 H -0.01 0.35 -0.10 -0.55 8.28 7.98 2b0hA16 THR 1877 HA -0.01 0.20 0.93 -0.75 4.39 4.75 2b0hA16 THR 1877 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 2b0hA16 THR 1877 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 2b0hA16 SER 1878 H -0.00 0.71 0.23 -0.55 8.46 8.85 2b0hA16 SER 1878 HA -0.00 0.18 0.79 -0.75 4.49 4.69 2b0hA16 SER 1878 HB2 -0.00 0.03 0.24 -0.04 3.95 4.18 2b0hA16 SER 1878 HB3 -0.00 -0.21 0.06 -0.04 3.93 3.75 2b0hA16 PRO 1879 HA -0.00 0.16 0.65 -0.51 4.44 4.74 2b0hA16 PRO 1879 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 2b0hA16 PRO 1879 HB3 -0.00 0.13 -0.06 -0.04 2.02 2.05 2b0hA16 PRO 1879 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 2b0hA16 PRO 1879 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 2b0hA16 PRO 1879 HD2 -0.00 -0.02 0.30 -0.04 3.68 3.92 2b0hA16 PRO 1879 HD3 -0.00 0.48 0.08 -0.04 3.65 4.16 2b0hA16 GLU 1880 H -0.00 0.17 -0.05 -0.55 8.60 8.17 2b0hA16 GLU 1880 HA 0.00 0.18 0.50 -0.75 4.29 4.22 2b0hA16 GLU 1880 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 2b0hA16 GLU 1880 HB3 0.00 0.07 0.11 -0.04 1.99 2.14 2b0hA16 GLU 1880 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.30 2b0hA16 GLU 1880 HG3 0.00 0.02 -0.16 -0.04 2.34 2.16 2b0hA16 GLU 1881 H 0.00 0.14 -0.33 -0.55 8.60 7.86 2b0hA16 GLU 1881 HA 0.00 0.09 0.37 -0.75 4.29 4.00 2b0hA16 GLU 1881 HB2 0.00 0.15 -0.04 -0.04 2.09 2.16 2b0hA16 GLU 1881 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2b0hA16 GLU 1881 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.20 2b0hA16 GLU 1881 HG3 -0.00 0.06 0.04 -0.04 2.34 2.39 2b0hA16 LEU 1882 H 0.00 0.24 -0.96 -0.55 8.37 7.10 2b0hA16 LEU 1882 HA 0.00 0.02 0.21 -0.75 4.35 3.83 2b0hA16 LEU 1882 HB2 0.00 0.33 0.03 -0.04 1.64 1.96 2b0hA16 LEU 1882 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 2b0hA16 LEU 1882 HG 0.00 -0.08 -0.10 -0.04 1.64 1.42 2b0hA16 LEU 1882 HD13 -0.00 0.07 0.08 -0.04 0.93 1.03 2b0hA16 LEU 1882 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2b0hA16 GLY 1883 H 0.00 0.31 -0.46 -0.55 8.43 7.73 2b0hA16 GLY 1883 HA2 0.00 0.11 0.61 -0.51 4.01 4.23 2b0hA16 GLY 1883 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 2b0hA16 PRO 1884 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2b0hA16 PRO 1884 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 2b0hA16 PRO 1884 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2b0hA16 PRO 1884 HG2 0.00 0.06 0.08 -0.04 2.03 2.14 2b0hA16 PRO 1884 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2b0hA16 PRO 1884 HD2 0.00 0.17 -0.06 -0.04 3.68 3.76 2b0hA16 PRO 1884 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2b0hA16 LEU 1885 H 0.00 0.42 -0.25 -0.55 8.37 8.00 2b0hA16 LEU 1885 HA 0.01 0.03 0.33 -0.75 4.35 3.96 2b0hA16 LEU 1885 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 2b0hA16 LEU 1885 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 2b0hA16 LEU 1885 HG 0.00 0.11 0.05 -0.04 1.64 1.76 2b0hA16 LEU 1885 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 2b0hA16 LEU 1885 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2b0hA16 ALA 1886 H 0.01 0.36 -0.43 -0.55 8.40 7.79 2b0hA16 ALA 1886 HA 0.01 0.00 0.45 -0.75 4.34 4.05 2b0hA16 ALA 1886 HB3 0.01 0.06 0.19 -0.04 1.41 1.63 2b0hA16 ASN 1887 H 0.01 0.49 -0.10 -0.55 8.53 8.38 2b0hA16 ASN 1887 HA 0.02 0.04 0.47 -0.75 4.76 4.54 2b0hA16 ASN 1887 HB2 0.01 0.10 0.15 -0.04 2.88 3.09 2b0hA16 ASN 1887 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 2b0hA16 ASN 1887 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 2b0hA16 ASN 1887 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2b0hA16 GLN 1888 H 0.01 0.57 -0.26 -0.55 8.47 8.25 2b0hA16 GLN 1888 HA 0.02 0.01 0.42 -0.75 4.36 4.05 2b0hA16 GLN 1888 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 2b0hA16 GLN 1888 HB3 0.01 0.08 0.22 -0.04 2.02 2.29 2b0hA16 GLN 1888 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2b0hA16 GLN 1888 HG3 0.02 0.01 -0.21 -0.04 2.39 2.17 2b0hA16 GLN 1888 HE21 0.02 0.07 -0.13 -0.04 6.97 6.88 2b0hA16 GLN 1888 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2b0hA16 LEU 1889 H 0.02 0.74 -0.02 -0.55 8.37 8.56 2b0hA16 LEU 1889 HA 0.04 -0.01 0.44 -0.75 4.35 4.06 2b0hA16 LEU 1889 HB2 0.01 0.17 0.18 -0.04 1.64 1.97 2b0hA16 LEU 1889 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 2b0hA16 LEU 1889 HG 0.01 -0.01 0.07 -0.04 1.64 1.67 2b0hA16 LEU 1889 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2b0hA16 LEU 1889 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2b0hA16 THR 1890 H 0.03 0.54 -0.25 -0.55 8.28 8.06 2b0hA16 THR 1890 HA 0.10 -0.01 0.37 -0.75 4.39 4.09 2b0hA16 THR 1890 HB 0.04 0.13 0.18 -0.04 4.32 4.62 2b0hA16 THR 1890 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.15 2b0hA16 SER 1891 H 0.04 0.61 -0.17 -0.55 8.46 8.39 2b0hA16 SER 1891 HA 0.03 0.02 0.43 -0.75 4.49 4.22 2b0hA16 SER 1891 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 2b0hA16 SER 1891 HB3 0.02 0.05 0.18 -0.04 3.93 4.14 2b0hA16 ASP 1892 H 0.04 0.76 -0.02 -0.55 8.40 8.64 2b0hA16 ASP 1892 HA 0.02 0.01 0.39 -0.75 4.63 4.29 2b0hA16 ASP 1892 HB2 0.04 0.25 0.14 -0.04 2.71 3.09 2b0hA16 ASP 1892 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.64 2b0hA16 TYR 1893 H 0.15 0.71 -0.12 -0.55 8.29 8.48 2b0hA16 TYR 1893 HA -0.00 -0.03 0.48 -0.75 4.56 4.25 2b0hA16 TYR 1893 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 2b0hA16 TYR 1893 HB3 -0.00 0.17 0.16 -0.04 2.98 3.27 2b0hA16 TYR 1893 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 2b0hA16 TYR 1893 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.81 2b0hA16 GLY 1894 H 0.04 0.52 -0.24 -0.55 8.43 8.20 2b0hA16 GLY 1894 HA2 -0.32 -0.01 0.39 -0.51 4.01 3.56 2b0hA16 GLY 1894 HA3 -0.07 0.11 0.33 -0.51 4.01 3.86 2b0hA16 ARG 1895 H -0.06 0.43 -0.32 -0.55 8.46 7.96 2b0hA16 ARG 1895 HA -0.05 0.05 0.50 -0.75 4.34 4.08 2b0hA16 ARG 1895 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 2b0hA16 ARG 1895 HB3 -0.02 0.15 0.19 -0.04 1.80 2.08 2b0hA16 ARG 1895 HG2 -0.01 -0.04 -0.15 -0.04 1.67 1.42 2b0hA16 ARG 1895 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2b0hA16 ARG 1895 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2b0hA16 ARG 1895 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2b0hA16 LEU 1896 H -0.08 0.65 0.00 -0.55 8.37 8.40 2b0hA16 LEU 1896 HA -0.03 -0.01 0.43 -0.75 4.35 3.98 2b0hA16 LEU 1896 HB2 0.00 0.00 0.10 -0.04 1.64 1.70 2b0hA16 LEU 1896 HB3 -0.06 0.13 0.23 -0.04 1.64 1.90 2b0hA16 LEU 1896 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 2b0hA16 LEU 1896 HD13 0.02 -0.03 0.07 -0.04 0.93 0.95 2b0hA16 LEU 1896 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 2b0hA16 ALA 1897 H -0.34 0.84 -0.07 -0.55 8.40 8.28 2b0hA16 ALA 1897 HA -0.14 -0.01 0.41 -0.75 4.34 3.84 2b0hA16 ALA 1897 HB3 -0.46 0.03 0.08 -0.04 1.41 1.02 2b0hA16 SER 1898 H -0.12 0.32 -0.68 -0.55 8.46 7.43 2b0hA16 SER 1898 HA -0.07 0.04 0.49 -0.75 4.49 4.19 2b0hA16 SER 1898 HB2 -0.07 0.14 0.18 -0.04 3.95 4.16 2b0hA16 SER 1898 HB3 -0.04 0.16 0.19 -0.04 3.93 4.20 2b0hA16 GLN 1899 H -0.05 0.38 -0.30 -0.55 8.47 7.95 2b0hA16 GLN 1899 HA -0.00 0.10 0.70 -0.75 4.36 4.41 2b0hA16 GLN 1899 HB2 0.00 0.13 0.17 -0.04 2.15 2.41 2b0hA16 GLN 1899 HB3 0.07 -0.06 0.14 -0.04 2.02 2.13 2b0hA16 GLN 1899 HG2 0.07 -0.06 -0.02 -0.04 2.40 2.36 2b0hA16 GLN 1899 HG3 0.01 0.13 -0.04 -0.04 2.39 2.44 2b0hA16 GLN 1899 HE21 -0.00 0.09 0.05 -0.04 6.97 7.07 2b0hA16 GLN 1899 HE22 -0.00 -0.06 -0.16 -0.04 7.69 7.43 2b0hA16 ALA 1900 H -0.05 0.27 -0.22 -0.55 8.40 7.86 2b0hA16 ALA 1900 HA 0.01 0.04 0.49 -0.75 4.34 4.13 2b0hA16 ALA 1900 HB3 -0.01 0.04 0.02 -0.04 1.41 1.43 2b0hA16 LYS 1901 H -0.07 0.24 -0.35 -0.55 8.42 7.69 2b0hA16 LYS 1901 HA -0.05 0.04 0.34 -0.75 4.32 3.90 2b0hA16 LYS 1901 HB2 -0.06 0.05 0.12 -0.04 1.87 1.94 2b0hA16 LYS 1901 HB3 -0.09 0.18 0.13 -0.04 1.79 1.97 2b0hA16 LYS 1901 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 2b0hA16 LYS 1901 HG3 -0.08 -0.03 -0.24 -0.04 1.46 1.07 2b0hA16 LYS 1901 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.62 2b0hA16 LYS 1901 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 2b0hA16 LYS 1901 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.86 2b0hA16 LYS 1901 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2b0hA16 PRO 1902 HA -0.22 0.09 0.39 -0.51 4.44 4.19 2b0hA16 PRO 1902 HB2 -1.93 0.01 -0.04 -0.04 2.28 0.28 2b0hA16 PRO 1902 HB3 -0.42 0.02 0.09 -0.04 2.02 1.66 2b0hA16 PRO 1902 HG2 -0.42 0.05 0.10 -0.04 2.03 1.72 2b0hA16 PRO 1902 HG3 -0.21 0.04 0.08 -0.04 2.03 1.90 2b0hA16 PRO 1902 HD2 -0.29 0.24 -0.19 -0.04 3.68 3.40 2b0hA16 PRO 1902 HD3 -0.15 0.25 0.08 -0.04 3.65 3.79 2b0hA16 ALA 1903 H -0.22 0.32 -0.48 -0.55 8.40 7.48 2b0hA16 ALA 1903 HA 0.20 -0.00 0.50 -0.75 4.34 4.28 2b0hA16 ALA 1903 HB3 0.14 0.05 0.08 -0.04 1.41 1.64 2b0hA16 ALA 1904 H -0.01 0.44 -0.22 -0.55 8.40 8.07 2b0hA16 ALA 1904 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 2b0hA16 ALA 1904 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2b0hA16 VAL 1905 H -0.03 0.17 -0.28 -0.55 8.24 7.55 2b0hA16 VAL 1905 HA -0.01 0.14 0.58 -0.75 4.13 4.09 2b0hA16 VAL 1905 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 2b0hA16 VAL 1905 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 2b0hA16 VAL 1905 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 2b0hA16 ALA 1906 H 0.03 0.22 -0.27 -0.55 8.40 7.84 2b0hA16 ALA 1906 HA 0.07 -0.01 0.53 -0.75 4.34 4.16 2b0hA16 ALA 1906 HB3 0.25 -0.05 0.20 -0.04 1.41 1.77 2b0hA16 ALA 1907 H 0.02 0.40 -0.06 -0.55 8.40 8.21 2b0hA16 ALA 1907 HA -0.34 -0.00 0.43 -0.75 4.34 3.67 2b0hA16 ALA 1907 HB3 -0.47 -0.01 0.11 -0.04 1.41 1.00 2b0hA16 GLU 1908 H -0.16 0.06 0.22 -0.55 8.60 8.18 2b0hA16 GLU 1908 HA -0.05 0.27 0.69 -0.75 4.29 4.44 2b0hA16 GLU 1908 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 2b0hA16 GLU 1908 HB3 -0.03 0.05 0.09 -0.04 1.99 2.06 2b0hA16 GLU 1908 HG2 -0.07 -0.03 0.14 -0.04 2.34 2.34 2b0hA16 GLU 1908 HG3 -0.06 -0.01 -0.09 -0.04 2.34 2.14 2b0hA16 ASN 1909 H -0.14 0.00 -0.05 -0.55 8.53 7.80 2b0hA16 ASN 1909 HA -0.04 0.15 0.77 -0.75 4.76 4.88 2b0hA16 ASN 1909 HB2 -0.10 -0.02 0.11 -0.04 2.88 2.83 2b0hA16 ASN 1909 HB3 -0.03 -0.09 0.04 -0.04 2.79 2.66 2b0hA16 ASN 1909 HD21 -0.15 -0.08 0.07 -0.04 7.03 6.83 2b0hA16 ASN 1909 HD22 -0.06 0.12 0.02 -0.04 7.74 7.77 2b0hA16 GLU 1910 H -0.03 0.21 0.17 -0.55 8.60 8.41 2b0hA16 GLU 1910 HA -0.03 0.18 0.37 -0.75 4.29 4.06 2b0hA16 GLU 1910 HB2 -0.02 0.09 0.13 -0.04 2.09 2.25 2b0hA16 GLU 1910 HB3 -0.02 -0.07 0.17 -0.04 1.99 2.03 2b0hA16 GLU 1910 HG2 -0.04 -0.02 -0.35 -0.04 2.34 1.89 2b0hA16 GLU 1910 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 2b0hA16 GLU 1911 H -0.01 0.10 -0.09 -0.55 8.60 8.05 2b0hA16 GLU 1911 HA -0.09 0.09 0.27 -0.75 4.29 3.81 2b0hA16 GLU 1911 HB2 0.07 0.01 0.05 -0.04 2.09 2.18 2b0hA16 GLU 1911 HB3 0.19 0.06 0.02 -0.04 1.99 2.21 2b0hA16 GLU 1911 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 2b0hA16 GLU 1911 HG3 0.01 -0.06 0.07 -0.04 2.34 2.31 2b0hA16 ILE 1912 H 0.01 0.04 -0.36 -0.55 8.25 7.38 2b0hA16 ILE 1912 HA 0.13 0.13 0.41 -0.75 4.18 4.08 2b0hA16 ILE 1912 HB -0.15 0.06 0.10 -0.04 1.89 1.86 2b0hA16 ILE 1912 HG12 0.02 0.06 -0.05 -0.04 1.49 1.47 2b0hA16 ILE 1912 HG13 -0.03 -0.12 -0.03 -0.04 1.21 0.99 2b0hA16 ILE 1912 HG23 -0.14 0.08 -0.06 -0.04 0.93 0.77 2b0hA16 ILE 1912 HD13 -0.18 0.01 -0.03 -0.04 0.88 0.63 2b0hA16 GLY 1913 H -0.04 0.44 -0.14 -0.55 8.43 8.15 2b0hA16 GLY 1913 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 2b0hA16 GLY 1913 HA3 -0.01 0.23 0.36 -0.51 4.01 4.08 2b0hA16 ALA 1914 H -0.02 0.35 -0.41 -0.55 8.40 7.77 2b0hA16 ALA 1914 HA -0.01 0.05 0.50 -0.75 4.34 4.12 2b0hA16 ALA 1914 HB3 -0.11 0.01 0.07 -0.04 1.41 1.33 2b0hA16 HIS 1915 H -0.01 0.79 0.06 -0.55 8.41 8.70 2b0hA16 HIS 1915 HA 0.05 -0.01 0.37 -0.75 4.63 4.28 2b0hA16 HIS 1915 HB2 0.03 0.14 0.23 -0.04 3.26 3.62 2b0hA16 HIS 1915 HB3 0.03 -0.05 0.03 -0.04 3.20 3.17 2b0hA16 HIS 1915 HD2 -0.11 -0.03 0.01 -0.04 6.97 6.79 2b0hA16 HIS 1915 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.62 2b0hA16 ILE 1916 H 0.15 0.71 -0.09 -0.55 8.25 8.46 2b0hA16 ILE 1916 HA 0.13 -0.01 0.34 -0.75 4.18 3.88 2b0hA16 ILE 1916 HB 0.10 0.10 0.10 -0.04 1.89 2.15 2b0hA16 ILE 1916 HG12 0.19 -0.09 -0.11 -0.04 1.49 1.44 2b0hA16 ILE 1916 HG13 0.17 0.35 0.01 -0.04 1.21 1.71 2b0hA16 ILE 1916 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 2b0hA16 ILE 1916 HD13 0.31 -0.03 -0.24 -0.04 0.88 0.89 2b0hA16 LYS 1917 H 0.07 0.43 -0.18 -0.55 8.42 8.18 2b0hA16 LYS 1917 HA 0.05 0.00 0.41 -0.75 4.32 4.02 2b0hA16 LYS 1917 HB2 0.02 0.15 0.12 -0.04 1.87 2.12 2b0hA16 LYS 1917 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 2b0hA16 LYS 1917 HG2 0.01 -0.07 -0.05 -0.04 1.46 1.30 2b0hA16 LYS 1917 HG3 0.02 0.11 0.08 -0.04 1.46 1.63 2b0hA16 LYS 1917 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 2b0hA16 LYS 1917 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2b0hA16 LYS 1917 HE2 0.00 0.13 0.03 -0.04 2.99 3.11 2b0hA16 LYS 1917 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2b0hA16 HIS 1918 H 0.16 0.44 -0.34 -0.55 8.41 8.12 2b0hA16 HIS 1918 HA 0.03 0.01 0.49 -0.75 4.63 4.41 2b0hA16 HIS 1918 HB2 -0.00 0.25 0.13 -0.04 3.26 3.59 2b0hA16 HIS 1918 HB3 0.08 0.06 0.09 -0.04 3.20 3.39 2b0hA16 HIS 1918 HD2 -0.03 0.00 -0.02 -0.04 6.97 6.87 2b0hA16 HIS 1918 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 2b0hA16 ARG 1919 H 0.18 0.55 -0.23 -0.55 8.46 8.41 2b0hA16 ARG 1919 HA 0.20 0.05 0.52 -0.75 4.34 4.35 2b0hA16 ARG 1919 HB2 0.13 0.10 0.14 -0.04 1.90 2.22 2b0hA16 ARG 1919 HB3 0.14 -0.01 -0.01 -0.04 1.80 1.87 2b0hA16 ARG 1919 HG2 0.16 0.48 0.01 -0.04 1.67 2.28 2b0hA16 ARG 1919 HG3 0.14 0.02 -0.49 -0.04 1.67 1.30 2b0hA16 ARG 1919 HD2 0.22 -0.07 -0.02 -0.04 3.22 3.31 2b0hA16 ARG 1919 HD3 0.15 -0.06 -0.19 -0.04 3.22 3.08 2b0hA16 VAL 1920 H 0.10 0.50 0.02 -0.55 8.24 8.31 2b0hA16 VAL 1920 HA 0.15 0.00 0.43 -0.75 4.13 3.96 2b0hA16 VAL 1920 HB 0.11 -0.04 0.04 -0.04 2.12 2.20 2b0hA16 VAL 1920 HG13 0.05 0.04 -0.02 -0.04 0.97 1.00 2b0hA16 VAL 1920 HG23 0.04 0.04 0.02 -0.04 0.95 1.00 2b0hA16 GLN 1921 H 0.06 0.33 -0.57 -0.55 8.47 7.74 2b0hA16 GLN 1921 HA -0.06 0.02 0.43 -0.75 4.36 4.00 2b0hA16 GLN 1921 HB2 -0.05 0.20 0.19 -0.04 2.15 2.45 2b0hA16 GLN 1921 HB3 -0.01 0.29 0.18 -0.04 2.02 2.44 2b0hA16 GLN 1921 HG2 -0.03 -0.05 -0.24 -0.04 2.40 2.04 2b0hA16 GLN 1921 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.27 2b0hA16 GLN 1921 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.88 2b0hA16 GLN 1921 HE22 -0.21 -0.02 -0.00 -0.04 7.69 7.43 2b0hA16 GLU 1922 H 0.06 0.43 -0.15 -0.55 8.60 8.40 2b0hA16 GLU 1922 HA 0.06 0.06 0.47 -0.75 4.29 4.13 2b0hA16 GLU 1922 HB2 0.16 0.09 0.16 -0.04 2.09 2.46 2b0hA16 GLU 1922 HB3 0.11 0.07 0.11 -0.04 1.99 2.24 2b0hA16 GLU 1922 HG2 0.13 0.03 0.04 -0.04 2.34 2.50 2b0hA16 GLU 1922 HG3 0.11 -0.06 0.02 -0.04 2.34 2.36 2b0hA16 LEU 1923 H 0.02 0.46 -0.17 -0.55 8.37 8.13 2b0hA16 LEU 1923 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 2b0hA16 LEU 1923 HB2 0.12 0.07 0.16 -0.04 1.64 1.95 2b0hA16 LEU 1923 HB3 0.06 -0.05 0.01 -0.04 1.64 1.62 2b0hA16 LEU 1923 HG 0.05 0.10 0.02 -0.04 1.64 1.77 2b0hA16 LEU 1923 HD13 0.09 -0.02 -0.20 -0.04 0.93 0.76 2b0hA16 LEU 1923 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2b0hA16 GLY 1924 H -0.16 0.51 -0.43 -0.55 8.43 7.81 2b0hA16 GLY 1924 HA2 -1.06 0.01 0.45 -0.51 4.01 2.90 2b0hA16 GLY 1924 HA3 -0.27 0.14 0.31 -0.51 4.01 3.68 2b0hA16 HIS 1925 H -0.39 0.34 -0.21 -0.55 8.41 7.60 2b0hA16 HIS 1925 HA -0.06 0.05 0.49 -0.75 4.63 4.36 2b0hA16 HIS 1925 HB2 -0.03 0.12 0.15 -0.04 3.26 3.47 2b0hA16 HIS 1925 HB3 -0.03 -0.04 0.05 -0.04 3.20 3.15 2b0hA16 HIS 1925 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2b0hA16 HIS 1925 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 2b0hA16 GLY 1926 H -0.02 0.57 -0.04 -0.55 8.43 8.40 2b0hA16 GLY 1926 HA2 0.00 0.03 0.42 -0.51 4.01 3.94 2b0hA16 GLY 1926 HA3 -0.02 0.07 0.31 -0.51 4.01 3.85 2b0hA16 CYS 1927 H -0.20 0.68 -0.23 -0.55 8.50 8.20 2b0hA16 CYS 1927 HA -0.09 -0.01 0.46 -0.75 4.58 4.18 2b0hA16 CYS 1927 HB2 -0.37 0.05 0.11 -0.04 2.97 2.72 2b0hA16 CYS 1927 HB3 -0.50 0.11 0.18 -0.04 2.97 2.72 2b0hA16 SER 1928 H -0.14 0.55 -0.11 -0.55 8.46 8.22 2b0hA16 SER 1928 HA -0.03 0.01 0.31 -0.75 4.49 4.02 2b0hA16 SER 1928 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 2b0hA16 SER 1928 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 2b0hA16 ALA 1929 H -0.02 0.52 -0.30 -0.55 8.40 8.05 2b0hA16 ALA 1929 HA -0.00 0.04 0.52 -0.75 4.34 4.14 2b0hA16 ALA 1929 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2b0hA16 LEU 1930 H -0.02 0.67 -0.04 -0.55 8.37 8.43 2b0hA16 LEU 1930 HA -0.00 0.01 0.36 -0.75 4.35 3.96 2b0hA16 LEU 1930 HB2 -0.02 0.38 0.24 -0.04 1.64 2.19 2b0hA16 LEU 1930 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 2b0hA16 LEU 1930 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 2b0hA16 LEU 1930 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2b0hA16 LEU 1930 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 2b0hA16 VAL 1931 H -0.02 0.66 -0.07 -0.55 8.24 8.26 2b0hA16 VAL 1931 HA -0.00 -0.00 0.42 -0.75 4.13 3.79 2b0hA16 VAL 1931 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 2b0hA16 VAL 1931 HG13 -0.00 0.04 0.13 -0.04 0.97 1.10 2b0hA16 VAL 1931 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.92 2b0hA16 THR 1932 H -0.00 0.33 -0.48 -0.55 8.28 7.57 2b0hA16 THR 1932 HA 0.00 0.05 0.59 -0.75 4.39 4.27 2b0hA16 THR 1932 HB 0.00 0.13 0.19 -0.04 4.32 4.60 2b0hA16 THR 1932 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 2b0hA16 LYS 1933 H 0.00 0.64 0.02 -0.55 8.42 8.52 2b0hA16 LYS 1933 HA 0.01 -0.00 0.48 -0.75 4.32 4.05 2b0hA16 LYS 1933 HB2 0.00 0.10 0.16 -0.04 1.87 2.09 2b0hA16 LYS 1933 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2b0hA16 LYS 1933 HG2 0.00 0.27 0.04 -0.04 1.46 1.73 2b0hA16 LYS 1933 HG3 0.01 -0.00 -0.20 -0.04 1.46 1.23 2b0hA16 LYS 1933 HD2 0.02 -0.02 0.00 -0.04 1.69 1.64 2b0hA16 LYS 1933 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2b0hA16 LYS 1933 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2b0hA16 LYS 1933 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2b0hA16 ALA 1934 H 0.00 0.69 -0.12 -0.55 8.40 8.42 2b0hA16 ALA 1934 HA 0.00 0.03 0.46 -0.75 4.34 4.08 2b0hA16 ALA 1934 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2b0hA16 GLY 1935 H 0.00 0.51 -0.15 -0.55 8.43 8.24 2b0hA16 GLY 1935 HA2 0.00 0.03 0.39 -0.51 4.01 3.93 2b0hA16 GLY 1935 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 2b0hA16 ALA 1936 H 0.01 0.55 -0.30 -0.55 8.40 8.11 2b0hA16 ALA 1936 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2b0hA16 ALA 1936 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2b0hA16 LEU 1937 H 0.01 0.70 -0.09 -0.55 8.37 8.44 2b0hA16 LEU 1937 HA 0.01 0.11 0.38 -0.75 4.35 4.09 2b0hA16 LEU 1937 HB2 0.01 -0.06 -0.03 -0.04 1.64 1.51 2b0hA16 LEU 1937 HB3 0.00 0.09 0.08 -0.04 1.64 1.78 2b0hA16 LEU 1937 HG 0.00 -0.03 -0.17 -0.04 1.64 1.40 2b0hA16 LEU 1937 HD13 -0.00 0.01 0.06 -0.04 0.93 0.97 2b0hA16 LEU 1937 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2b0hA16 GLN 1938 H 0.01 0.45 -0.37 -0.55 8.47 8.00 2b0hA16 GLN 1938 HA 0.00 -0.01 0.42 -0.75 4.36 4.01 2b0hA16 GLN 1938 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 2b0hA16 GLN 1938 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2b0hA16 GLN 1938 HG2 0.00 -0.02 -0.12 -0.04 2.40 2.22 2b0hA16 GLN 1938 HG3 0.00 -0.00 -0.04 -0.04 2.39 2.31 2b0hA16 GLN 1938 HE21 0.00 0.40 0.20 -0.04 6.97 7.53 2b0hA16 GLN 1938 HE22 0.00 -0.17 0.02 -0.04 7.69 7.51 2b0hA16 CYS 1939 H 0.01 0.28 -0.52 -0.55 8.50 7.71 2b0hA16 CYS 1939 HA 0.00 0.04 0.65 -0.75 4.58 4.52 2b0hA16 CYS 1939 HB2 0.01 0.03 0.12 -0.04 2.97 3.08 2b0hA16 CYS 1939 HB3 0.01 0.12 0.17 -0.04 2.97 3.23 2b0hA16 SER 1940 H 0.01 0.47 -0.13 -0.55 8.46 8.27 2b0hA16 SER 1940 HA 0.01 0.16 0.88 -0.75 4.49 4.78 2b0hA16 SER 1940 HB2 0.02 0.04 0.18 -0.04 3.95 4.15 2b0hA16 SER 1940 HB3 0.02 -0.15 0.12 -0.04 3.93 3.87 2b0hA16 PRO 1941 HA -0.00 0.21 0.42 -0.51 4.44 4.56 2b0hA16 PRO 1941 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 2b0hA16 PRO 1941 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2b0hA16 PRO 1941 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.97 2b0hA16 PRO 1941 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2b0hA16 PRO 1941 HD2 0.00 0.04 0.11 -0.04 3.68 3.79 2b0hA16 PRO 1941 HD3 0.00 0.29 -0.34 -0.04 3.65 3.56 2b0hA16 SER 1942 H 0.00 0.11 -0.28 -0.55 8.46 7.75 2b0hA16 SER 1942 HA -0.01 0.18 0.46 -0.75 4.49 4.36 2b0hA16 SER 1942 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2b0hA16 SER 1942 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 2b0hA16 ASP 1943 H 0.00 0.37 -0.56 -0.55 8.40 7.66 2b0hA16 ASP 1943 HA -0.00 0.09 0.84 -0.75 4.63 4.80 2b0hA16 ASP 1943 HB2 0.04 0.03 0.05 -0.04 2.71 2.79 2b0hA16 ASP 1943 HB3 0.03 0.16 0.19 -0.04 2.70 3.05 2b0hA16 VAL 1944 H -0.16 0.23 0.20 -0.55 8.24 7.96 2b0hA16 VAL 1944 HA -0.08 0.23 0.44 -0.75 4.13 3.96 2b0hA16 VAL 1944 HB -0.17 0.11 0.10 -0.04 2.12 2.12 2b0hA16 VAL 1944 HG13 -0.57 -0.01 -0.02 -0.04 0.97 0.33 2b0hA16 VAL 1944 HG23 -0.12 0.01 0.03 -0.04 0.95 0.83 2b0hA16 TYR 1945 H -0.18 0.09 -0.08 -0.55 8.29 7.57 2b0hA16 TYR 1945 HA -0.00 0.10 0.37 -0.75 4.56 4.27 2b0hA16 TYR 1945 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.08 2b0hA16 TYR 1945 HB3 -0.00 0.05 0.02 -0.04 2.98 3.01 2b0hA16 TYR 1945 HD2 -0.00 0.00 0.04 -0.04 7.15 7.15 2b0hA16 TYR 1945 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 2b0hA16 THR 1946 H 0.11 0.11 -0.24 -0.55 8.28 7.71 2b0hA16 THR 1946 HA 0.05 0.04 0.44 -0.75 4.39 4.17 2b0hA16 THR 1946 HB 0.03 0.24 0.06 -0.04 4.32 4.60 2b0hA16 THR 1946 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2b0hA16 LYS 1947 H 0.01 0.25 -0.39 -0.55 8.42 7.74 2b0hA16 LYS 1947 HA 0.00 0.05 0.38 -0.75 4.32 4.01 2b0hA16 LYS 1947 HB2 -0.01 0.15 0.11 -0.04 1.87 2.08 2b0hA16 LYS 1947 HB3 -0.02 0.08 0.09 -0.04 1.79 1.89 2b0hA16 LYS 1947 HG2 -0.01 -0.12 -0.05 -0.04 1.46 1.24 2b0hA16 LYS 1947 HG3 -0.01 0.06 -0.06 -0.04 1.46 1.41 2b0hA16 LYS 1947 HD2 -0.01 0.01 -0.42 -0.04 1.69 1.22 2b0hA16 LYS 1947 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.63 2b0hA16 LYS 1947 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2b0hA16 LYS 1947 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.79 2b0hA16 LYS 1948 H 0.01 0.54 -0.14 -0.55 8.42 8.28 2b0hA16 LYS 1948 HA 0.01 0.03 0.45 -0.75 4.32 4.05 2b0hA16 LYS 1948 HB2 0.08 0.15 0.23 -0.04 1.87 2.29 2b0hA16 LYS 1948 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2b0hA16 LYS 1948 HG2 -0.03 0.18 0.05 -0.04 1.46 1.63 2b0hA16 LYS 1948 HG3 0.02 -0.10 -0.04 -0.04 1.46 1.30 2b0hA16 LYS 1948 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2b0hA16 LYS 1948 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2b0hA16 LYS 1948 HE2 0.00 -0.05 0.07 -0.04 2.99 2.97 2b0hA16 LYS 1948 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 2b0hA16 GLU 1949 H 0.04 0.57 -0.13 -0.55 8.60 8.54 2b0hA16 GLU 1949 HA 0.02 -0.00 0.36 -0.75 4.29 3.91 2b0hA16 GLU 1949 HB2 0.03 0.13 0.08 -0.04 2.09 2.28 2b0hA16 GLU 1949 HB3 0.02 -0.04 0.06 -0.04 1.99 1.98 2b0hA16 GLU 1949 HG2 0.04 -0.06 0.02 -0.04 2.34 2.30 2b0hA16 GLU 1949 HG3 0.06 0.37 0.12 -0.04 2.34 2.85 2b0hA16 LEU 1950 H 0.02 0.40 -0.44 -0.55 8.37 7.80 2b0hA16 LEU 1950 HA 0.01 -0.00 0.53 -0.75 4.35 4.13 2b0hA16 LEU 1950 HB2 0.01 0.13 0.07 -0.04 1.64 1.80 2b0hA16 LEU 1950 HB3 0.00 0.22 0.15 -0.04 1.64 1.97 2b0hA16 LEU 1950 HG 0.00 -0.06 -0.01 -0.04 1.64 1.54 2b0hA16 LEU 1950 HD13 0.00 0.01 -0.12 -0.04 0.93 0.79 2b0hA16 LEU 1950 HD23 0.00 -0.03 -0.32 -0.04 0.89 0.50 2b0hA16 ILE 1951 H 0.01 0.59 -0.08 -0.55 8.25 8.22 2b0hA16 ILE 1951 HA 0.00 -0.00 0.49 -0.75 4.18 3.91 2b0hA16 ILE 1951 HB 0.00 0.17 0.25 -0.04 1.89 2.28 2b0hA16 ILE 1951 HG12 -0.00 -0.00 0.03 -0.04 1.49 1.48 2b0hA16 ILE 1951 HG13 -0.00 -0.07 0.07 -0.04 1.21 1.16 2b0hA16 ILE 1951 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 2b0hA16 ILE 1951 HD13 -0.00 0.05 0.02 -0.04 0.88 0.91 2b0hA16 GLU 1952 H 0.01 0.74 -0.02 -0.55 8.60 8.79 2b0hA16 GLU 1952 HA 0.01 0.00 0.35 -0.75 4.29 3.89 2b0hA16 GLU 1952 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2b0hA16 GLU 1952 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2b0hA16 GLU 1952 HG2 0.02 0.24 -0.04 -0.04 2.34 2.52 2b0hA16 GLU 1952 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 2b0hA16 CYS 1953 H 0.01 0.49 -0.41 -0.55 8.50 8.04 2b0hA16 CYS 1953 HA 0.00 0.03 0.47 -0.75 4.58 4.33 2b0hA16 CYS 1953 HB2 0.00 0.13 0.13 -0.04 2.97 3.19 2b0hA16 CYS 1953 HB3 -0.00 0.08 0.17 -0.04 2.97 3.18 2b0hA16 ALA 1954 H -0.00 0.59 -0.05 -0.55 8.40 8.39 2b0hA16 ALA 1954 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2b0hA16 ALA 1954 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2b0hA16 ARG 1955 H -0.00 0.69 -0.10 -0.55 8.46 8.50 2b0hA16 ARG 1955 HA -0.01 0.01 0.44 -0.75 4.34 4.03 2b0hA16 ARG 1955 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.86 2b0hA16 ARG 1955 HB3 -0.00 0.01 0.08 -0.04 1.80 1.84 2b0hA16 ARG 1955 HG2 0.00 0.27 0.14 -0.04 1.67 2.04 2b0hA16 ARG 1955 HG3 0.00 0.06 -0.09 -0.04 1.67 1.60 2b0hA16 ARG 1955 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2b0hA16 ARG 1955 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 2b0hA16 ARG 1956 H -0.00 0.29 -0.57 -0.55 8.46 7.63 2b0hA16 ARG 1956 HA 0.00 0.07 0.58 -0.75 4.34 4.24 2b0hA16 ARG 1956 HB2 0.01 0.17 0.21 -0.04 1.90 2.25 2b0hA16 ARG 1956 HB3 0.02 -0.09 0.05 -0.04 1.80 1.74 2b0hA16 ARG 1956 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 2b0hA16 ARG 1956 HG3 0.01 0.32 0.12 -0.04 1.67 2.07 2b0hA16 ARG 1956 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 2b0hA16 ARG 1956 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2b0hA16 VAL 1957 H -0.01 0.42 -0.09 -0.55 8.24 8.01 2b0hA16 VAL 1957 HA -0.02 0.10 0.73 -0.75 4.13 4.19 2b0hA16 VAL 1957 HB -0.02 -0.07 0.07 -0.04 2.12 2.06 2b0hA16 VAL 1957 HG13 -0.02 0.10 -0.01 -0.04 0.97 1.01 2b0hA16 VAL 1957 HG23 -0.01 0.03 0.01 -0.04 0.95 0.93 2b0hA16 SER 1958 H -0.03 0.58 -0.02 -0.55 8.46 8.45 2b0hA16 SER 1958 HA -0.03 0.00 0.33 -0.75 4.49 4.04 2b0hA16 SER 1958 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.91 2b0hA16 SER 1958 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 2b0hA16 GLU 1959 H -0.08 0.25 -0.52 -0.55 8.60 7.70 2b0hA16 GLU 1959 HA -0.16 0.11 0.65 -0.75 4.29 4.13 2b0hA16 GLU 1959 HB2 -0.23 -0.03 0.01 -0.04 2.09 1.80 2b0hA16 GLU 1959 HB3 -0.07 0.05 0.06 -0.04 1.99 1.99 2b0hA16 GLU 1959 HG2 -0.06 0.08 -0.05 -0.04 2.34 2.27 2b0hA16 GLU 1959 HG3 -0.14 -0.01 -0.03 -0.04 2.34 2.12 2b0hA16 LYS 1960 H -0.16 0.28 -0.27 -0.55 8.42 7.72 2b0hA16 LYS 1960 HA -0.31 0.05 0.41 -0.75 4.32 3.72 2b0hA16 LYS 1960 HB2 -0.03 0.18 0.24 -0.04 1.87 2.21 2b0hA16 LYS 1960 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 2b0hA16 LYS 1960 HG2 0.06 -0.05 0.02 -0.04 1.46 1.45 2b0hA16 LYS 1960 HG3 0.15 -0.02 0.10 -0.04 1.46 1.65 2b0hA16 LYS 1960 HD2 -0.02 -0.11 -0.02 -0.04 1.69 1.50 2b0hA16 LYS 1960 HD3 -0.03 0.32 0.26 -0.04 1.68 2.19 2b0hA16 LYS 1960 HE2 0.07 -0.05 0.00 -0.04 2.99 2.97 2b0hA16 LYS 1960 HE3 0.13 -0.06 0.03 -0.04 2.99 3.05 2b0hA16 VAL 1961 H -0.08 0.40 -0.29 -0.55 8.24 7.71 2b0hA16 VAL 1961 HA 0.01 0.04 0.44 -0.75 4.13 3.88 2b0hA16 VAL 1961 HB 0.00 -0.02 0.11 -0.04 2.12 2.18 2b0hA16 VAL 1961 HG13 -0.01 0.06 0.03 -0.04 0.97 1.01 2b0hA16 VAL 1961 HG23 -0.02 0.11 -0.06 -0.04 0.95 0.93 2b0hA16 SER 1962 H -0.09 0.32 -0.33 -0.55 8.46 7.81 2b0hA16 SER 1962 HA 0.01 0.05 0.51 -0.75 4.49 4.31 2b0hA16 SER 1962 HB2 -0.05 0.18 0.10 -0.04 3.95 4.14 2b0hA16 SER 1962 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 2b0hA16 HIS 1963 H -0.07 0.27 -0.44 -0.55 8.41 7.63 2b0hA16 HIS 1963 HA -0.01 0.05 0.52 -0.75 4.63 4.44 2b0hA16 HIS 1963 HB2 0.03 0.19 0.20 -0.04 3.26 3.64 2b0hA16 HIS 1963 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 2b0hA16 HIS 1963 HD2 -0.01 -0.06 -0.14 -0.04 6.97 6.72 2b0hA16 HIS 1963 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2b0hA16 VAL 1964 H 0.09 0.43 -0.25 -0.55 8.24 7.96 2b0hA16 VAL 1964 HA 0.09 0.04 0.55 -0.75 4.13 4.06 2b0hA16 VAL 1964 HB 0.05 0.22 0.19 -0.04 2.12 2.53 2b0hA16 VAL 1964 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 2b0hA16 VAL 1964 HG23 0.07 0.06 0.03 -0.04 0.95 1.07 2b0hA16 LEU 1965 H 0.05 0.38 -0.18 -0.55 8.37 8.07 2b0hA16 LEU 1965 HA 0.03 0.02 0.37 -0.75 4.35 4.00 2b0hA16 LEU 1965 HB2 0.03 0.22 0.18 -0.04 1.64 2.04 2b0hA16 LEU 1965 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 2b0hA16 LEU 1965 HG 0.02 0.34 0.25 -0.04 1.64 2.21 2b0hA16 LEU 1965 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2b0hA16 LEU 1965 HD23 0.01 -0.03 0.09 -0.04 0.89 0.92 2b0hA16 ALA 1966 H 0.05 0.43 -0.30 -0.55 8.40 8.03 2b0hA16 ALA 1966 HA 0.01 0.07 0.37 -0.75 4.34 4.04 2b0hA16 ALA 1966 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2b0hA16 ALA 1967 H 0.04 0.43 -0.33 -0.55 8.40 8.00 2b0hA16 ALA 1967 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 2b0hA16 ALA 1967 HB3 0.11 0.02 0.02 -0.04 1.41 1.53 2b0hA16 LEU 1968 H 0.09 0.62 -0.10 -0.55 8.37 8.43 2b0hA16 LEU 1968 HA 0.37 0.04 0.47 -0.75 4.35 4.47 2b0hA16 LEU 1968 HB2 0.04 0.14 0.12 -0.04 1.64 1.89 2b0hA16 LEU 1968 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 2b0hA16 LEU 1968 HG -0.03 0.06 0.07 -0.04 1.64 1.70 2b0hA16 LEU 1968 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2b0hA16 LEU 1968 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 2b0hA16 GLN 1969 H 0.07 0.30 -0.42 -0.55 8.47 7.88 2b0hA16 GLN 1969 HA 0.10 0.14 0.67 -0.75 4.36 4.52 2b0hA16 GLN 1969 HB2 0.03 0.08 0.12 -0.04 2.15 2.35 2b0hA16 GLN 1969 HB3 0.04 -0.06 0.19 -0.04 2.02 2.14 2b0hA16 GLN 1969 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 2b0hA16 GLN 1969 HG3 0.03 0.07 0.01 -0.04 2.39 2.45 2b0hA16 GLN 1969 HE21 0.02 0.48 -0.01 -0.04 6.97 7.42 2b0hA16 GLN 1969 HE22 0.01 -0.10 -0.06 -0.04 7.69 7.51 2b0hA16 ALA 1970 H 0.11 0.29 -0.73 -0.55 8.40 7.51 2b0hA16 ALA 1970 HA 0.01 0.08 0.43 -0.75 4.34 4.10 2b0hA16 ALA 1970 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2b0hA16 GLY 1971 H 0.10 0.22 -0.39 -0.55 8.43 7.81 2b0hA16 GLY 1971 HA2 0.01 0.02 0.51 -0.51 4.01 4.04 2b0hA16 GLY 1971 HA3 0.04 0.05 0.21 -0.51 4.01 3.80 2b0hA16 ASN 1972 H 0.05 0.30 -0.65 -0.55 8.53 7.68 2b0hA16 ASN 1972 HA 0.03 0.09 0.31 -0.75 4.76 4.43 2b0hA16 ASN 1972 HB2 0.02 0.12 -0.11 -0.04 2.88 2.87 2b0hA16 ASN 1972 HB3 0.01 -0.08 0.14 -0.04 2.79 2.82 2b0hA16 ASN 1972 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 2b0hA16 ASN 1972 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 2b0hA16 ARG 1973 H 0.02 0.09 0.19 -0.55 8.46 8.20 2b0hA16 ARG 1973 HA 0.03 0.19 0.49 -0.75 4.34 4.29 2b0hA16 ARG 1973 HB2 0.02 0.01 -0.31 -0.04 1.90 1.58 2b0hA16 ARG 1973 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 2b0hA16 ARG 1973 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 2b0hA16 ARG 1973 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 2b0hA16 ARG 1973 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 2b0hA16 ARG 1973 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17