============================================================================= 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. HIS 3 0.900 9.057 4.403 16.316 -99.200 -91.000 TYR 7 0.840 2.652 9.007 28.171 -99.200 -91.000 HIS 13 0.900 -6.927 17.080 35.060 -99.200 -91.000 PHE 22 1.000 3.702 17.832 29.588 -99.200 -91.000 TYR 60 0.840 1.188 23.232 32.638 -99.200 -91.000 TYR 68 0.840 -2.443 28.598 31.525 -99.200 -91.000 TYR 74 0.840 12.353 14.147 19.201 -99.200 -91.000 HIS 78 0.900 2.737 21.274 17.136 -99.200 -91.000 PHE 84 1.000 -0.794 17.035 23.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp3B1 CYS 1865 HA -0.11 -0.01 0.16 -0.75 4.58 3.86 2bp3B1 CYS 1865 HB2 -0.01 -0.16 0.15 -0.04 2.97 2.91 2bp3B1 CYS 1865 HB3 0.04 0.03 0.08 -0.04 2.97 3.08 2bp3B1 GLY 1866 H -0.07 0.08 0.13 -0.55 8.43 8.02 2bp3B1 GLY 1866 HA2 -0.05 0.03 0.37 -0.51 4.01 3.84 2bp3B1 GLY 1866 HA3 -0.12 0.11 0.51 -0.51 4.01 4.01 2bp3B1 HIS 1867 H -0.05 0.02 -0.05 -0.55 8.41 7.79 2bp3B1 HIS 1867 HA 0.01 0.23 0.81 -0.75 4.63 4.92 2bp3B1 HIS 1867 HB2 0.01 -0.10 -0.01 -0.04 3.26 3.13 2bp3B1 HIS 1867 HB3 0.00 0.11 -0.06 -0.04 3.20 3.21 2bp3B1 HIS 1867 HD2 0.02 -0.08 -0.04 -0.04 6.97 6.83 2bp3B1 HIS 1867 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 2bp3B1 VAL 1868 H 0.02 0.06 -0.02 -0.55 8.24 7.75 2bp3B1 VAL 1868 HA -0.05 0.39 0.84 -0.75 4.13 4.55 2bp3B1 VAL 1868 HB -0.10 -0.04 0.04 -0.04 2.12 1.98 2bp3B1 VAL 1868 HG13 -0.30 0.00 -0.18 -0.04 0.97 0.45 2bp3B1 VAL 1868 HG23 -0.43 -0.01 -0.17 -0.04 0.95 0.30 2bp3B1 THR 1869 H 0.03 0.38 0.21 -0.55 8.28 8.35 2bp3B1 THR 1869 HA 0.13 0.20 0.90 -0.75 4.39 4.86 2bp3B1 THR 1869 HB 0.09 0.04 -0.41 -0.04 4.32 4.01 2bp3B1 THR 1869 HG23 0.28 0.02 -0.08 -0.04 1.22 1.41 2bp3B1 ALA 1870 H 0.23 0.37 0.20 -0.55 8.40 8.66 2bp3B1 ALA 1870 HA -0.09 0.29 1.01 -0.75 4.34 4.79 2bp3B1 ALA 1870 HB3 0.05 0.00 -0.04 -0.04 1.41 1.39 2bp3B1 TYR 1871 H -0.32 0.55 0.37 -0.55 8.29 8.34 2bp3B1 TYR 1871 HA -0.18 0.14 0.78 -0.75 4.56 4.56 2bp3B1 TYR 1871 HB2 -0.01 -0.01 -0.01 -0.04 3.06 2.98 2bp3B1 TYR 1871 HB3 -0.01 0.14 -0.18 -0.04 2.98 2.89 2bp3B1 TYR 1871 HD2 0.02 -0.01 -0.33 -0.04 7.15 6.79 2bp3B1 TYR 1871 HE2 0.02 0.00 -0.13 -0.04 6.85 6.69 2bp3B1 GLY 1872 H 0.02 0.26 0.21 -0.55 8.43 8.37 2bp3B1 GLY 1872 HA2 0.08 0.08 0.41 -0.51 4.01 4.07 2bp3B1 GLY 1872 HA3 0.06 0.08 0.85 -0.51 4.01 4.49 2bp3B1 PRO 1873 HA -0.05 0.07 0.39 -0.51 4.44 4.33 2bp3B1 PRO 1873 HB2 -0.26 0.10 0.10 -0.04 2.28 2.17 2bp3B1 PRO 1873 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 2bp3B1 PRO 1873 HG2 -0.08 0.04 0.23 -0.04 2.03 2.18 2bp3B1 PRO 1873 HG3 -0.02 0.03 0.13 -0.04 2.03 2.14 2bp3B1 PRO 1873 HD2 0.01 0.23 0.28 -0.04 3.68 4.16 2bp3B1 PRO 1873 HD3 0.03 0.08 0.24 -0.04 3.65 3.96 2bp3B1 GLY 1874 H -0.03 0.69 0.01 -0.55 8.43 8.55 2bp3B1 GLY 1874 HA2 -0.17 0.30 0.38 -0.51 4.01 4.01 2bp3B1 GLY 1874 HA3 0.02 -0.02 0.00 -0.51 4.01 3.50 2bp3B1 LEU 1875 H -0.12 0.37 -0.62 -0.55 8.37 7.45 2bp3B1 LEU 1875 HA -0.20 0.10 0.42 -0.75 4.35 3.93 2bp3B1 LEU 1875 HB2 -0.33 0.12 0.04 -0.04 1.64 1.43 2bp3B1 LEU 1875 HB3 -0.62 -0.00 0.01 -0.04 1.64 0.99 2bp3B1 LEU 1875 HG -0.70 -0.08 -0.29 -0.04 1.64 0.52 2bp3B1 LEU 1875 HD13 -1.11 -0.04 -0.21 -0.04 0.93 -0.48 2bp3B1 LEU 1875 HD23 -1.36 0.01 -0.21 -0.04 0.89 -0.71 2bp3B1 THR 1876 H -0.05 0.30 -0.06 -0.55 8.28 7.92 2bp3B1 THR 1876 HA 0.08 0.31 1.02 -0.75 4.39 5.05 2bp3B1 THR 1876 HB 0.13 -0.03 0.11 -0.04 4.32 4.49 2bp3B1 THR 1876 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 2bp3B1 HIS 1877 H -0.16 0.49 0.28 -0.55 8.41 8.48 2bp3B1 HIS 1877 HA 0.04 0.28 0.89 -0.75 4.63 5.09 2bp3B1 HIS 1877 HB2 0.02 0.05 0.16 -0.04 3.26 3.45 2bp3B1 HIS 1877 HB3 0.02 0.01 -0.12 -0.04 3.20 3.07 2bp3B1 HIS 1877 HD2 -0.01 0.04 -0.19 -0.04 6.97 6.77 2bp3B1 HIS 1877 HE1 0.01 -0.06 0.05 -0.04 7.75 7.70 2bp3B1 GLY 1878 H 0.10 0.56 0.36 -0.55 8.43 8.90 2bp3B1 GLY 1878 HA2 -0.09 0.08 0.53 -0.51 4.01 4.02 2bp3B1 GLY 1878 HA3 -0.09 0.04 0.25 -0.51 4.01 3.70 2bp3B1 VAL 1879 H -0.07 0.30 0.11 -0.55 8.24 8.03 2bp3B1 VAL 1879 HA 0.02 0.22 0.95 -0.75 4.13 4.56 2bp3B1 VAL 1879 HB -0.02 -0.06 0.06 -0.04 2.12 2.07 2bp3B1 VAL 1879 HG13 0.01 0.10 -0.05 -0.04 0.97 0.98 2bp3B1 VAL 1879 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.76 2bp3B1 VAL 1880 H 0.02 0.64 0.12 -0.55 8.24 8.46 2bp3B1 VAL 1880 HA 0.00 0.02 0.29 -0.75 4.13 3.70 2bp3B1 VAL 1880 HB 0.03 0.17 0.08 -0.04 2.12 2.35 2bp3B1 VAL 1880 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2bp3B1 VAL 1880 HG23 0.06 -0.03 -0.59 -0.04 0.95 0.35 2bp3B1 ASN 1881 H -0.01 0.62 0.30 -0.55 8.53 8.90 2bp3B1 ASN 1881 HA -0.01 -0.03 0.31 -0.75 4.76 4.28 2bp3B1 ASN 1881 HB2 -0.00 0.18 -0.06 -0.04 2.88 2.96 2bp3B1 ASN 1881 HB3 -0.00 -0.08 0.17 -0.04 2.79 2.83 2bp3B1 ASN 1881 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2bp3B1 ASN 1881 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 2bp3B1 LYS 1882 H -0.04 0.57 -0.38 -0.55 8.42 8.02 2bp3B1 LYS 1882 HA -0.05 0.13 0.75 -0.75 4.32 4.40 2bp3B1 LYS 1882 HB2 -0.04 0.03 0.05 -0.04 1.87 1.86 2bp3B1 LYS 1882 HB3 -0.06 0.02 0.07 -0.04 1.79 1.78 2bp3B1 LYS 1882 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 2bp3B1 LYS 1882 HG3 -0.02 0.11 -0.11 -0.04 1.46 1.40 2bp3B1 LYS 1882 HD2 -0.02 0.06 -0.09 -0.04 1.69 1.61 2bp3B1 LYS 1882 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 2bp3B1 LYS 1882 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.84 2bp3B1 LYS 1882 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 2bp3B1 PRO 1883 HA -0.18 0.33 0.70 -0.51 4.44 4.78 2bp3B1 PRO 1883 HB2 -0.12 -0.04 -0.05 -0.04 2.28 2.03 2bp3B1 PRO 1883 HB3 -0.09 -0.01 0.00 -0.04 2.02 1.88 2bp3B1 PRO 1883 HG2 -0.08 -0.00 0.07 -0.04 2.03 1.98 2bp3B1 PRO 1883 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 2bp3B1 PRO 1883 HD2 -0.06 0.08 0.22 -0.04 3.68 3.89 2bp3B1 PRO 1883 HD3 -0.05 0.14 0.09 -0.04 3.65 3.78 2bp3B1 ALA 1884 H -0.50 0.55 0.44 -0.55 8.40 8.34 2bp3B1 ALA 1884 HA -0.27 0.12 0.91 -0.75 4.34 4.34 2bp3B1 ALA 1884 HB3 -0.85 0.01 0.14 -0.04 1.41 0.67 2bp3B1 THR 1885 H -0.15 0.15 0.20 -0.55 8.28 7.94 2bp3B1 THR 1885 HA -0.15 0.43 1.08 -0.75 4.39 5.00 2bp3B1 THR 1885 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 2bp3B1 THR 1885 HG23 -0.12 0.01 -0.05 -0.04 1.22 1.02 2bp3B1 PHE 1886 H -0.37 0.72 0.43 -0.55 8.34 8.57 2bp3B1 PHE 1886 HA -0.12 0.04 0.47 -0.75 4.62 4.25 2bp3B1 PHE 1886 HB2 -0.20 0.05 -0.13 -0.04 3.15 2.83 2bp3B1 PHE 1886 HB3 -0.13 -0.04 -0.23 -0.04 3.06 2.63 2bp3B1 PHE 1886 HD2 -0.07 0.08 -0.40 -0.04 7.28 6.84 2bp3B1 PHE 1886 HE2 0.05 0.01 -0.27 -0.04 7.38 7.12 2bp3B1 PHE 1886 HZ 0.01 -0.01 -0.22 -0.04 7.32 7.05 2bp3B1 THR 1887 H -0.05 0.65 0.41 -0.55 8.28 8.74 2bp3B1 THR 1887 HA -0.22 0.32 1.23 -0.75 4.39 4.97 2bp3B1 THR 1887 HB -0.79 0.00 0.07 -0.04 4.32 3.56 2bp3B1 THR 1887 HG23 -0.15 0.02 -0.06 -0.04 1.22 0.98 2bp3B1 VAL 1888 H -0.14 0.48 0.34 -0.55 8.24 8.38 2bp3B1 VAL 1888 HA -0.04 0.29 1.05 -0.75 4.13 4.67 2bp3B1 VAL 1888 HB -0.02 -0.07 0.09 -0.04 2.12 2.08 2bp3B1 VAL 1888 HG13 0.03 0.00 -0.18 -0.04 0.97 0.77 2bp3B1 VAL 1888 HG23 0.17 -0.00 -0.23 -0.04 0.95 0.84 2bp3B1 ASN 1889 H 0.01 0.94 0.33 -0.55 8.53 9.25 2bp3B1 ASN 1889 HA 0.01 0.10 0.92 -0.75 4.76 5.03 2bp3B1 ASN 1889 HB2 0.19 -0.02 -0.06 -0.04 2.88 2.94 2bp3B1 ASN 1889 HB3 0.21 0.00 0.15 -0.04 2.79 3.11 2bp3B1 ASN 1889 HD21 0.10 0.02 -0.05 -0.04 7.03 7.06 2bp3B1 ASN 1889 HD22 0.25 0.00 -0.06 -0.04 7.74 7.89 2bp3B1 THR 1890 H -0.01 0.74 0.40 -0.55 8.28 8.86 2bp3B1 THR 1890 HA -0.08 0.19 0.85 -0.75 4.39 4.60 2bp3B1 THR 1890 HB -0.04 0.01 0.16 -0.04 4.32 4.41 2bp3B1 THR 1890 HG23 -0.18 -0.03 -0.15 -0.04 1.22 0.82 2bp3B1 LYS 1891 H 0.02 0.08 -0.21 -0.55 8.42 7.76 2bp3B1 LYS 1891 HA 0.01 -0.02 0.24 -0.75 4.32 3.80 2bp3B1 LYS 1891 HB2 0.03 -0.02 0.09 -0.04 1.87 1.94 2bp3B1 LYS 1891 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 2bp3B1 LYS 1891 HG2 0.02 0.08 0.05 -0.04 1.46 1.57 2bp3B1 LYS 1891 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 2bp3B1 LYS 1891 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 2bp3B1 LYS 1891 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2bp3B1 LYS 1891 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2bp3B1 LYS 1891 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 2bp3B1 ASP 1892 H 0.02 0.13 -0.09 -0.55 8.40 7.91 2bp3B1 ASP 1892 HA -0.03 0.26 0.96 -0.75 4.63 5.07 2bp3B1 ASP 1892 HB2 -0.10 -0.01 0.15 -0.04 2.71 2.70 2bp3B1 ASP 1892 HB3 -0.03 0.00 -0.00 -0.04 2.70 2.63 2bp3B1 ALA 1893 H -0.01 0.44 -0.13 -0.55 8.40 8.16 2bp3B1 ALA 1893 HA 0.01 0.09 0.81 -0.75 4.34 4.50 2bp3B1 ALA 1893 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2bp3B1 GLY 1894 H 0.13 0.04 0.06 -0.55 8.43 8.11 2bp3B1 GLY 1894 HA2 0.05 0.07 0.52 -0.51 4.01 4.14 2bp3B1 GLY 1894 HA3 0.08 0.03 0.35 -0.51 4.01 3.96 2bp3B1 GLU 1895 H 0.05 0.05 0.14 -0.55 8.60 8.29 2bp3B1 GLU 1895 HA 0.09 0.14 0.70 -0.75 4.29 4.48 2bp3B1 GLU 1895 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2bp3B1 GLU 1895 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 2bp3B1 GLU 1895 HG2 0.02 -0.03 0.11 -0.04 2.34 2.39 2bp3B1 GLU 1895 HG3 -0.00 -0.00 -0.13 -0.04 2.34 2.17 2bp3B1 GLY 1896 H 0.02 0.25 0.15 -0.55 8.43 8.30 2bp3B1 GLY 1896 HA2 -0.22 0.05 0.50 -0.51 4.01 3.83 2bp3B1 GLY 1896 HA3 -0.64 0.08 0.12 -0.51 4.01 3.07 2bp3B1 GLY 1897 H -0.29 0.11 0.17 -0.55 8.43 7.88 2bp3B1 GLY 1897 HA2 -0.06 0.18 0.86 -0.51 4.01 4.48 2bp3B1 GLY 1897 HA3 -0.10 0.03 0.35 -0.51 4.01 3.78 2bp3B1 LEU 1898 H 0.04 0.24 0.12 -0.55 8.37 8.22 2bp3B1 LEU 1898 HA 0.19 0.25 0.98 -0.75 4.35 5.02 2bp3B1 LEU 1898 HB2 0.29 0.00 -0.05 -0.04 1.64 1.84 2bp3B1 LEU 1898 HB3 0.11 -0.02 0.13 -0.04 1.64 1.82 2bp3B1 LEU 1898 HG 0.12 0.01 -0.37 -0.04 1.64 1.36 2bp3B1 LEU 1898 HD13 0.20 0.05 -0.12 -0.04 0.93 1.02 2bp3B1 LEU 1898 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.79 2bp3B1 SER 1899 H 0.08 0.70 0.26 -0.55 8.46 8.95 2bp3B1 SER 1899 HA 0.04 0.16 0.93 -0.75 4.49 4.86 2bp3B1 SER 1899 HB2 0.01 0.01 -0.07 -0.04 3.95 3.86 2bp3B1 SER 1899 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.81 2bp3B1 LEU 1900 H 0.05 0.23 0.16 -0.55 8.37 8.26 2bp3B1 LEU 1900 HA 0.11 0.35 1.01 -0.75 4.35 5.06 2bp3B1 LEU 1900 HB2 0.07 -0.02 0.04 -0.04 1.64 1.68 2bp3B1 LEU 1900 HB3 0.14 0.03 -0.07 -0.04 1.64 1.69 2bp3B1 LEU 1900 HG 0.08 -0.03 -0.33 -0.04 1.64 1.31 2bp3B1 LEU 1900 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 2bp3B1 LEU 1900 HD23 0.19 0.03 -0.19 -0.04 0.89 0.88 2bp3B1 ALA 1901 H 0.08 0.58 0.26 -0.55 8.40 8.78 2bp3B1 ALA 1901 HA 0.04 0.11 0.75 -0.75 4.34 4.48 2bp3B1 ALA 1901 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 2bp3B1 ILE 1902 H 0.01 0.23 0.15 -0.55 8.25 8.09 2bp3B1 ILE 1902 HA -0.04 0.36 1.01 -0.75 4.18 4.75 2bp3B1 ILE 1902 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 2bp3B1 ILE 1902 HG12 -0.02 -0.07 -0.14 -0.04 1.49 1.22 2bp3B1 ILE 1902 HG13 -0.14 -0.02 -0.17 -0.04 1.21 0.84 2bp3B1 ILE 1902 HG23 -0.17 0.01 -0.19 -0.04 0.93 0.54 2bp3B1 ILE 1902 HD13 -0.23 0.04 -0.27 -0.04 0.88 0.37 2bp3B1 GLU 1903 H 0.02 0.78 0.30 -0.55 8.60 9.16 2bp3B1 GLU 1903 HA 0.01 0.17 0.91 -0.75 4.29 4.63 2bp3B1 GLU 1903 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.14 2bp3B1 GLU 1903 HB3 -0.02 0.03 0.03 -0.04 1.99 1.98 2bp3B1 GLU 1903 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2bp3B1 GLU 1903 HG3 0.01 -0.07 -0.34 -0.04 2.34 1.90 2bp3B1 GLY 1904 H -0.07 0.34 0.19 -0.55 8.43 8.34 2bp3B1 GLY 1904 HA2 -0.30 0.14 0.47 -0.51 4.01 3.81 2bp3B1 GLY 1904 HA3 -0.86 0.03 0.43 -0.51 4.01 3.10 2bp3B1 PRO 1905 HA -0.11 0.05 0.42 -0.51 4.44 4.29 2bp3B1 PRO 1905 HB2 -0.05 0.01 -0.06 -0.04 2.28 2.14 2bp3B1 PRO 1905 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.98 2bp3B1 PRO 1905 HG2 -0.25 -0.01 -0.17 -0.04 2.03 1.56 2bp3B1 PRO 1905 HG3 -0.17 0.09 -0.12 -0.04 2.03 1.79 2bp3B1 PRO 1905 HD2 -1.58 0.10 0.04 -0.04 3.68 2.20 2bp3B1 PRO 1905 HD3 -0.41 0.22 0.15 -0.04 3.65 3.57 2bp3B1 SER 1906 H -0.06 0.10 -0.23 -0.55 8.46 7.72 2bp3B1 SER 1906 HA 0.04 0.24 0.73 -0.75 4.49 4.74 2bp3B1 SER 1906 HB2 0.09 0.03 0.09 -0.04 3.95 4.12 2bp3B1 SER 1906 HB3 0.12 0.04 -0.09 -0.04 3.93 3.95 2bp3B1 LYS 1907 H 0.07 0.16 0.07 -0.55 8.42 8.16 2bp3B1 LYS 1907 HA 0.08 0.15 0.79 -0.75 4.32 4.58 2bp3B1 LYS 1907 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 2bp3B1 LYS 1907 HB3 0.05 -0.02 0.17 -0.04 1.79 1.94 2bp3B1 LYS 1907 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 2bp3B1 LYS 1907 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 2bp3B1 LYS 1907 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2bp3B1 LYS 1907 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2bp3B1 LYS 1907 HE2 0.02 0.02 0.02 -0.04 2.99 3.02 2bp3B1 LYS 1907 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2bp3B1 ALA 1908 H 0.13 0.17 0.02 -0.55 8.40 8.16 2bp3B1 ALA 1908 HA 0.11 0.34 0.48 -0.75 4.34 4.51 2bp3B1 ALA 1908 HB3 0.13 -0.05 -0.18 -0.04 1.41 1.27 2bp3B1 GLU 1909 H 0.07 0.30 0.25 -0.55 8.60 8.67 2bp3B1 GLU 1909 HA 0.04 0.14 0.86 -0.75 4.29 4.58 2bp3B1 GLU 1909 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 2bp3B1 GLU 1909 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 2bp3B1 GLU 1909 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2bp3B1 GLU 1909 HG3 0.02 0.02 -0.34 -0.04 2.34 2.00 2bp3B1 ILE 1910 H 0.04 0.20 0.14 -0.55 8.25 8.08 2bp3B1 ILE 1910 HA 0.08 0.32 1.07 -0.75 4.18 4.90 2bp3B1 ILE 1910 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 2bp3B1 ILE 1910 HG12 0.06 -0.01 -0.19 -0.04 1.49 1.31 2bp3B1 ILE 1910 HG13 0.05 0.02 -0.04 -0.04 1.21 1.20 2bp3B1 ILE 1910 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2bp3B1 ILE 1910 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 2bp3B1 SER 1911 H -0.00 0.60 0.33 -0.55 8.46 8.84 2bp3B1 SER 1911 HA -0.01 0.14 0.57 -0.75 4.49 4.43 2bp3B1 SER 1911 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.87 2bp3B1 SER 1911 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.93 2bp3B1 CYS 1912 H -0.03 0.17 0.08 -0.55 8.50 8.16 2bp3B1 CYS 1912 HA -0.09 0.37 1.06 -0.75 4.58 5.16 2bp3B1 CYS 1912 HB2 -0.06 0.05 -0.31 -0.04 2.97 2.61 2bp3B1 CYS 1912 HB3 -0.03 -0.02 0.03 -0.04 2.97 2.91 2bp3B1 THR 1913 H -0.07 0.39 0.23 -0.55 8.28 8.28 2bp3B1 THR 1913 HA -0.03 0.14 0.94 -0.75 4.39 4.68 2bp3B1 THR 1913 HB -0.03 0.07 -0.02 -0.04 4.32 4.30 2bp3B1 THR 1913 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.12 2bp3B1 ASP 1914 H -0.02 0.21 0.20 -0.55 8.40 8.24 2bp3B1 ASP 1914 HA -0.03 0.00 0.65 -0.75 4.63 4.50 2bp3B1 ASP 1914 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 2bp3B1 ASP 1914 HB3 -0.01 0.04 0.22 -0.04 2.70 2.91 2bp3B1 ASN 1915 H -0.03 0.44 0.49 -0.55 8.53 8.89 2bp3B1 ASN 1915 HA -0.02 0.15 0.57 -0.75 4.76 4.71 2bp3B1 ASN 1915 HB2 -0.02 0.07 0.07 -0.04 2.88 2.96 2bp3B1 ASN 1915 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.88 2bp3B1 ASN 1915 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.91 2bp3B1 ASN 1915 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.66 2bp3B1 GLN 1916 H -0.01 0.05 -0.31 -0.55 8.47 7.65 2bp3B1 GLN 1916 HA -0.00 -0.01 0.28 -0.75 4.36 3.88 2bp3B1 GLN 1916 HB2 -0.00 0.22 -0.20 -0.04 2.15 2.13 2bp3B1 GLN 1916 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.11 2bp3B1 GLN 1916 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 2bp3B1 GLN 1916 HG3 -0.01 0.02 -0.12 -0.04 2.39 2.24 2bp3B1 GLN 1916 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2bp3B1 GLN 1916 HE22 -0.01 0.17 -0.04 -0.04 7.69 7.78 2bp3B1 ASP 1917 H -0.00 0.08 -0.55 -0.55 8.40 7.37 2bp3B1 ASP 1917 HA 0.00 0.25 0.83 -0.75 4.63 4.96 2bp3B1 ASP 1917 HB2 0.01 0.02 0.18 -0.04 2.71 2.87 2bp3B1 ASP 1917 HB3 0.00 0.08 0.01 -0.04 2.70 2.76 2bp3B1 GLY 1918 H 0.00 0.15 -0.34 -0.55 8.43 7.69 2bp3B1 GLY 1918 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 2bp3B1 GLY 1918 HA3 0.01 0.16 0.47 -0.51 4.01 4.14 2bp3B1 THR 1919 H -0.00 -0.03 -0.45 -0.55 8.28 7.25 2bp3B1 THR 1919 HA -0.01 0.26 0.98 -0.75 4.39 4.86 2bp3B1 THR 1919 HB 0.01 -0.03 -0.04 -0.04 4.32 4.22 2bp3B1 THR 1919 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 2bp3B1 CYS 1920 H -0.06 0.58 0.35 -0.55 8.50 8.82 2bp3B1 CYS 1920 HA -0.05 -0.00 0.87 -0.75 4.58 4.64 2bp3B1 CYS 1920 HB2 -0.05 0.04 -0.17 -0.04 2.97 2.74 2bp3B1 CYS 1920 HB3 -0.03 -0.04 -0.12 -0.04 2.97 2.73 2bp3B1 SER 1921 H -0.09 0.62 0.22 -0.55 8.46 8.66 2bp3B1 SER 1921 HA -0.19 0.26 1.04 -0.75 4.49 4.85 2bp3B1 SER 1921 HB2 -0.10 -0.06 0.18 -0.04 3.95 3.93 2bp3B1 SER 1921 HB3 -0.13 0.04 0.03 -0.04 3.93 3.83 2bp3B1 VAL 1922 H -0.49 0.75 0.39 -0.55 8.24 8.34 2bp3B1 VAL 1922 HA -0.26 0.27 1.14 -0.75 4.13 4.53 2bp3B1 VAL 1922 HB -1.77 -0.05 -0.01 -0.04 2.12 0.24 2bp3B1 VAL 1922 HG13 -0.20 0.02 -0.16 -0.04 0.97 0.59 2bp3B1 VAL 1922 HG23 -0.27 -0.01 -0.22 -0.04 0.95 0.41 2bp3B1 SER 1923 H -0.14 0.52 0.34 -0.55 8.46 8.63 2bp3B1 SER 1923 HA -0.16 0.36 0.93 -0.75 4.49 4.86 2bp3B1 SER 1923 HB2 -0.12 0.01 0.01 -0.04 3.95 3.81 2bp3B1 SER 1923 HB3 -0.12 -0.03 -0.08 -0.04 3.93 3.65 2bp3B1 TYR 1924 H -0.29 0.47 0.36 -0.55 8.29 8.27 2bp3B1 TYR 1924 HA -0.03 0.46 0.71 -0.75 4.56 4.95 2bp3B1 TYR 1924 HB2 0.00 -0.07 -0.09 -0.04 3.06 2.86 2bp3B1 TYR 1924 HB3 0.03 0.00 -0.15 -0.04 2.98 2.82 2bp3B1 TYR 1924 HD2 0.04 -0.05 -0.33 -0.04 7.15 6.76 2bp3B1 TYR 1924 HE2 -0.12 0.02 -0.22 -0.04 6.85 6.48 2bp3B1 LEU 1925 H 0.14 0.22 0.11 -0.55 8.37 8.29 2bp3B1 LEU 1925 HA -0.07 0.34 0.83 -0.75 4.35 4.70 2bp3B1 LEU 1925 HB2 -0.01 -0.01 -0.11 -0.04 1.64 1.48 2bp3B1 LEU 1925 HB3 0.02 -0.14 0.19 -0.04 1.64 1.67 2bp3B1 LEU 1925 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 2bp3B1 LEU 1925 HD13 0.00 0.04 -0.24 -0.04 0.93 0.69 2bp3B1 LEU 1925 HD23 -0.04 0.06 -0.39 -0.04 0.89 0.47 2bp3B1 PRO 1926 HA 0.06 0.04 0.56 -0.51 4.44 4.59 2bp3B1 PRO 1926 HB2 -0.15 0.12 -0.14 -0.04 2.28 2.07 2bp3B1 PRO 1926 HB3 -0.58 0.02 -0.09 -0.04 2.02 1.32 2bp3B1 PRO 1926 HG2 -0.11 0.07 -0.16 -0.04 2.03 1.78 2bp3B1 PRO 1926 HG3 -0.14 0.04 -0.11 -0.04 2.03 1.78 2bp3B1 PRO 1926 HD2 -0.09 0.25 0.23 -0.04 3.68 4.03 2bp3B1 PRO 1926 HD3 -0.18 0.26 0.06 -0.04 3.65 3.74 2bp3B1 VAL 1927 H 0.14 0.05 0.07 -0.55 8.24 7.95 2bp3B1 VAL 1927 HA 0.04 0.19 0.96 -0.75 4.13 4.57 2bp3B1 VAL 1927 HB 0.04 0.02 0.08 -0.04 2.12 2.23 2bp3B1 VAL 1927 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 2bp3B1 VAL 1927 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2bp3B1 LEU 1928 H 0.19 -0.01 0.01 -0.55 8.37 8.01 2bp3B1 LEU 1928 HA 0.08 0.22 0.75 -0.75 4.35 4.65 2bp3B1 LEU 1928 HB2 0.13 -0.17 -0.12 -0.04 1.64 1.43 2bp3B1 LEU 1928 HB3 0.07 0.19 -0.07 -0.04 1.64 1.79 2bp3B1 LEU 1928 HG 0.06 -0.10 -0.23 -0.04 1.64 1.32 2bp3B1 LEU 1928 HD13 0.02 0.04 -0.13 -0.04 0.93 0.82 2bp3B1 LEU 1928 HD23 0.04 0.04 0.03 -0.04 0.89 0.96 2bp3B1 PRO 1929 HA 0.13 0.20 0.44 -0.51 4.44 4.70 2bp3B1 PRO 1929 HB2 0.06 -0.02 -0.07 -0.04 2.28 2.20 2bp3B1 PRO 1929 HB3 0.06 -0.02 0.06 -0.04 2.02 2.09 2bp3B1 PRO 1929 HG2 0.04 0.01 0.04 -0.04 2.03 2.09 2bp3B1 PRO 1929 HG3 0.05 0.04 -0.04 -0.04 2.03 2.04 2bp3B1 PRO 1929 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 2bp3B1 PRO 1929 HD3 0.06 0.19 0.07 -0.04 3.65 3.93 2bp3B1 GLY 1930 H 0.14 0.69 0.36 -0.55 8.43 9.08 2bp3B1 GLY 1930 HA2 0.06 -0.02 0.32 -0.51 4.01 3.85 2bp3B1 GLY 1930 HA3 0.03 0.17 0.86 -0.51 4.01 4.56 2bp3B1 ASP 1931 H -0.01 0.12 0.19 -0.55 8.40 8.15 2bp3B1 ASP 1931 HA 0.14 0.30 0.88 -0.75 4.63 5.19 2bp3B1 ASP 1931 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.76 2bp3B1 ASP 1931 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 2bp3B1 TYR 1932 H 0.26 0.74 0.35 -0.55 8.29 9.09 2bp3B1 TYR 1932 HA -0.00 0.24 1.11 -0.75 4.56 5.15 2bp3B1 TYR 1932 HB2 0.03 0.02 0.05 -0.04 3.06 3.11 2bp3B1 TYR 1932 HB3 -0.08 0.00 -0.15 -0.04 2.98 2.71 2bp3B1 TYR 1932 HD2 0.01 0.07 -0.30 -0.04 7.15 6.89 2bp3B1 TYR 1932 HE2 0.05 0.09 -0.23 -0.04 6.85 6.72 2bp3B1 SER 1933 H 0.02 0.74 0.39 -0.55 8.46 9.06 2bp3B1 SER 1933 HA 0.04 0.37 1.06 -0.75 4.49 5.20 2bp3B1 SER 1933 HB2 0.01 -0.10 0.16 -0.04 3.95 3.97 2bp3B1 SER 1933 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 2bp3B1 ILE 1934 H 0.06 0.87 0.33 -0.55 8.25 8.96 2bp3B1 ILE 1934 HA -0.02 0.25 1.05 -0.75 4.18 4.71 2bp3B1 ILE 1934 HB 0.03 -0.08 0.11 -0.04 1.89 1.90 2bp3B1 ILE 1934 HG12 -0.01 0.07 -0.21 -0.04 1.49 1.30 2bp3B1 ILE 1934 HG13 -0.11 0.06 -0.15 -0.04 1.21 0.97 2bp3B1 ILE 1934 HG23 -0.16 -0.02 -0.20 -0.04 0.93 0.51 2bp3B1 ILE 1934 HD13 -0.40 0.01 -0.29 -0.04 0.88 0.16 2bp3B1 LEU 1935 H 0.06 0.85 0.28 -0.55 8.37 9.01 2bp3B1 LEU 1935 HA 0.14 0.09 0.98 -0.75 4.35 4.80 2bp3B1 LEU 1935 HB2 0.09 -0.07 0.04 -0.04 1.64 1.66 2bp3B1 LEU 1935 HB3 0.23 0.02 -0.06 -0.04 1.64 1.78 2bp3B1 LEU 1935 HG 0.06 0.04 -0.14 -0.04 1.64 1.56 2bp3B1 LEU 1935 HD13 0.10 -0.00 -0.11 -0.04 0.93 0.88 2bp3B1 LEU 1935 HD23 0.05 -0.02 -0.32 -0.04 0.89 0.56 2bp3B1 VAL 1936 H 0.23 0.23 0.13 -0.55 8.24 8.28 2bp3B1 VAL 1936 HA 0.15 0.35 1.03 -0.75 4.13 4.90 2bp3B1 VAL 1936 HB 0.26 -0.00 0.06 -0.04 2.12 2.40 2bp3B1 VAL 1936 HG13 0.17 -0.00 -0.15 -0.04 0.97 0.95 2bp3B1 VAL 1936 HG23 0.16 0.00 -0.28 -0.04 0.95 0.80 2bp3B1 LYS 1937 H 0.10 0.64 0.26 -0.55 8.42 8.87 2bp3B1 LYS 1937 HA 0.05 0.27 0.89 -0.75 4.32 4.77 2bp3B1 LYS 1937 HB2 -0.03 -0.02 -0.10 -0.04 1.87 1.68 2bp3B1 LYS 1937 HB3 -0.07 -0.11 -0.31 -0.04 1.79 1.25 2bp3B1 LYS 1937 HG2 -0.51 0.02 -0.48 -0.04 1.46 0.45 2bp3B1 LYS 1937 HG3 -0.27 -0.02 -0.59 -0.04 1.46 0.53 2bp3B1 LYS 1937 HD2 -0.27 0.01 -0.22 -0.04 1.69 1.16 2bp3B1 LYS 1937 HD3 -0.11 -0.04 -0.22 -0.04 1.68 1.26 2bp3B1 LYS 1937 HE2 -0.13 -0.03 -0.14 -0.04 2.99 2.65 2bp3B1 LYS 1937 HE3 -0.21 0.03 -0.35 -0.04 2.99 2.42 2bp3B1 TYR 1938 H 0.12 0.85 0.21 -0.55 8.29 8.93 2bp3B1 TYR 1938 HA 0.02 0.28 1.00 -0.75 4.56 5.10 2bp3B1 TYR 1938 HB2 0.05 -0.02 -0.20 -0.04 3.06 2.85 2bp3B1 TYR 1938 HB3 0.04 0.04 0.05 -0.04 2.98 3.07 2bp3B1 TYR 1938 HD2 0.04 -0.00 -0.15 -0.04 7.15 6.99 2bp3B1 TYR 1938 HE2 0.03 -0.00 -0.22 -0.04 6.85 6.61 2bp3B1 ASN 1939 H -0.37 0.54 0.25 -0.55 8.53 8.41 2bp3B1 ASN 1939 HA -0.18 -0.02 0.40 -0.75 4.76 4.21 2bp3B1 ASN 1939 HB2 -0.12 0.13 -0.04 -0.04 2.88 2.80 2bp3B1 ASN 1939 HB3 -0.10 0.03 0.25 -0.04 2.79 2.93 2bp3B1 ASN 1939 HD21 -0.18 0.32 0.11 -0.04 7.03 7.23 2bp3B1 ASN 1939 HD22 -0.08 0.00 -0.02 -0.04 7.74 7.60 2bp3B1 GLU 1940 H -0.07 0.07 -0.36 -0.55 8.60 7.70 2bp3B1 GLU 1940 HA -0.07 -0.01 0.12 -0.75 4.29 3.57 2bp3B1 GLU 1940 HB2 -0.04 0.22 -0.14 -0.04 2.09 2.10 2bp3B1 GLU 1940 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 2bp3B1 GLU 1940 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.22 2bp3B1 GLU 1940 HG3 -0.05 -0.05 -0.10 -0.04 2.34 2.09 2bp3B1 GLN 1941 H -0.00 0.47 -0.59 -0.55 8.47 7.81 2bp3B1 GLN 1941 HA -0.02 0.15 0.91 -0.75 4.36 4.64 2bp3B1 GLN 1941 HB2 0.03 0.02 -0.01 -0.04 2.15 2.15 2bp3B1 GLN 1941 HB3 0.07 0.10 0.07 -0.04 2.02 2.22 2bp3B1 GLN 1941 HG2 0.06 -0.05 -0.05 -0.04 2.40 2.32 2bp3B1 GLN 1941 HG3 0.07 0.17 -0.29 -0.04 2.39 2.30 2bp3B1 GLN 1941 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2bp3B1 GLN 1941 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2bp3B1 HIS 1942 H 0.04 0.15 0.11 -0.55 8.41 8.17 2bp3B1 HIS 1942 HA 0.03 0.09 0.66 -0.75 4.63 4.66 2bp3B1 HIS 1942 HB2 -0.02 -0.09 0.17 -0.04 3.26 3.29 2bp3B1 HIS 1942 HB3 -0.05 0.26 0.00 -0.04 3.20 3.37 2bp3B1 HIS 1942 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 2bp3B1 HIS 1942 HE1 -0.01 -0.09 -0.12 -0.04 7.75 7.49 2bp3B1 VAL 1943 H 0.15 0.29 0.29 -0.55 8.24 8.42 2bp3B1 VAL 1943 HA 0.10 0.05 0.48 -0.75 4.13 4.00 2bp3B1 VAL 1943 HB 0.18 0.03 0.03 -0.04 2.12 2.32 2bp3B1 VAL 1943 HG13 0.17 0.06 -0.16 -0.04 0.97 1.01 2bp3B1 VAL 1943 HG23 0.12 -0.03 -0.21 -0.04 0.95 0.79 2bp3B1 PRO 1944 HA -0.01 0.04 0.47 -0.51 4.44 4.44 2bp3B1 PRO 1944 HB2 0.07 -0.00 0.13 -0.04 2.28 2.43 2bp3B1 PRO 1944 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2bp3B1 PRO 1944 HG2 0.03 0.02 0.17 -0.04 2.03 2.21 2bp3B1 PRO 1944 HG3 0.02 0.03 0.17 -0.04 2.03 2.21 2bp3B1 PRO 1944 HD2 0.08 0.21 0.34 -0.04 3.68 4.26 2bp3B1 PRO 1944 HD3 0.06 0.07 0.30 -0.04 3.65 4.04 2bp3B1 GLY 1945 H -0.11 0.13 0.17 -0.55 8.43 8.07 2bp3B1 GLY 1945 HA2 -0.21 -0.02 0.35 -0.51 4.01 3.61 2bp3B1 GLY 1945 HA3 -0.17 0.08 0.56 -0.51 4.01 3.97 2bp3B1 SER 1946 H -0.32 0.56 -0.45 -0.55 8.46 7.71 2bp3B1 SER 1946 HA -1.04 -0.00 0.52 -0.75 4.49 3.21 2bp3B1 SER 1946 HB2 0.04 -0.07 0.09 -0.04 3.95 3.97 2bp3B1 SER 1946 HB3 0.01 0.27 0.16 -0.04 3.93 4.33 2bp3B1 PRO 1947 HA -0.19 0.06 0.55 -0.51 4.44 4.35 2bp3B1 PRO 1947 HB2 -0.11 0.04 -0.09 -0.04 2.28 2.08 2bp3B1 PRO 1947 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.83 2bp3B1 PRO 1947 HG2 -0.18 0.00 0.07 -0.04 2.03 1.88 2bp3B1 PRO 1947 HG3 -0.38 -0.02 0.05 -0.04 2.03 1.65 2bp3B1 PRO 1947 HD2 -0.29 0.06 0.10 -0.04 3.68 3.50 2bp3B1 PRO 1947 HD3 -0.51 0.16 0.65 -0.04 3.65 3.91 2bp3B1 PHE 1948 H 0.09 0.62 0.42 -0.55 8.34 8.92 2bp3B1 PHE 1948 HA -0.05 0.18 0.74 -0.75 4.62 4.74 2bp3B1 PHE 1948 HB2 -0.13 -0.11 0.14 -0.04 3.15 3.01 2bp3B1 PHE 1948 HB3 -0.08 0.21 0.12 -0.04 3.06 3.27 2bp3B1 PHE 1948 HD2 -0.10 0.02 0.01 -0.04 7.28 7.17 2bp3B1 PHE 1948 HE2 -0.04 -0.07 -0.06 -0.04 7.38 7.17 2bp3B1 PHE 1948 HZ -0.01 0.18 -0.00 -0.04 7.32 7.44 2bp3B1 THR 1949 H 0.11 0.20 0.23 -0.55 8.28 8.27 2bp3B1 THR 1949 HA 0.08 0.37 1.28 -0.75 4.39 5.37 2bp3B1 THR 1949 HB 0.04 0.01 -0.03 -0.04 4.32 4.30 2bp3B1 THR 1949 HG23 0.00 0.00 -0.16 -0.04 1.22 1.03 2bp3B1 ALA 1950 H 0.12 0.57 0.21 -0.55 8.40 8.75 2bp3B1 ALA 1950 HA 0.10 0.24 0.70 -0.75 4.34 4.62 2bp3B1 ALA 1950 HB3 0.13 -0.02 -0.41 -0.04 1.41 1.07 2bp3B1 ARG 1951 H 0.11 0.62 0.24 -0.55 8.46 8.88 2bp3B1 ARG 1951 HA 0.13 0.09 0.81 -0.75 4.34 4.60 2bp3B1 ARG 1951 HB2 0.09 0.01 0.27 -0.04 1.90 2.23 2bp3B1 ARG 1951 HB3 0.08 -0.04 0.00 -0.04 1.80 1.80 2bp3B1 ARG 1951 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.64 2bp3B1 ARG 1951 HG3 0.07 0.11 0.12 -0.04 1.67 1.94 2bp3B1 ARG 1951 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 2bp3B1 ARG 1951 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 2bp3B1 VAL 1952 H 0.19 0.84 0.28 -0.55 8.24 9.00 2bp3B1 VAL 1952 HA 0.07 0.17 0.85 -0.75 4.13 4.47 2bp3B1 VAL 1952 HB 0.27 0.06 0.13 -0.04 2.12 2.54 2bp3B1 VAL 1952 HG13 0.04 -0.03 -0.40 -0.04 0.97 0.53 2bp3B1 VAL 1952 HG23 -0.14 -0.02 -0.26 -0.04 0.95 0.49 2bp3B1 THR 1953 H 0.06 0.50 0.26 -0.55 8.28 8.55 2bp3B1 THR 1953 HA 0.06 0.06 0.87 -0.75 4.39 4.62 2bp3B1 THR 1953 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 2bp3B1 THR 1953 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.17 2bp3B1 GLY 1954 H 0.03 0.01 0.08 -0.55 8.43 8.01 2bp3B1 GLY 1954 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 2bp3B1 GLY 1954 HA3 0.02 -0.08 0.20 -0.51 4.01 3.65