============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 -26.003 36.904 -21.626 -99.200 -91.000 TYR 8 0.840 -21.651 35.642 -32.568 -99.200 -91.000 HIS 14 0.900 -19.325 41.121 -15.273 -99.200 -91.000 HIS 26 0.900 -28.626 48.794 -18.659 -99.200 -91.000 TYR 31 0.840 -30.163 37.680 -21.281 -99.200 -91.000 HIS 59 0.900 -36.476 52.775 -17.979 -99.200 -91.000 PHE 70 1.000 -40.391 45.714 -9.786 -99.200 -91.000 HIS 86 0.900 -31.710 57.805 -24.916 -99.200 -91.000 HIS 111 0.900 -43.308 56.269 -0.902 -99.200 -91.000 HIS 126 0.900 -52.916 60.743 -20.475 -99.200 -91.000 TRP 127 1.040 -48.295 55.303 -22.559 -99.200 -91.000 TRP6 127 1.020 -48.307 54.420 -24.757 -99.200 -91.000 PHE 159 1.000 -59.693 61.754 -27.983 -99.200 -91.000 TYR 167 0.840 -67.921 48.266 -21.921 -99.200 -91.000 HIS 176 0.900 -61.874 55.447 -9.985 -99.200 -91.000 PHE 177 1.000 -68.748 60.065 -9.910 -99.200 -91.000 HIS 185 0.900 -54.791 67.266 -32.177 -99.200 -91.000 HIS 199 0.900 -63.212 51.283 -31.008 -99.200 -91.000 HIS 200 0.900 -70.604 50.603 -33.862 -99.200 -91.000 TYR 209 0.840 -71.005 55.108 -16.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f8yB1 ALA 1909 HA 0.02 -0.05 0.17 -0.75 4.34 3.71 2f8yB1 ALA 1909 HB3 0.02 -0.02 0.01 -0.04 1.41 1.39 2f8yB1 VAL 1910 H 0.02 0.18 0.13 -0.55 8.24 8.03 2f8yB1 VAL 1910 HA 0.02 0.20 0.78 -0.75 4.13 4.38 2f8yB1 VAL 1910 HB 0.02 -0.06 -0.05 -0.04 2.12 1.98 2f8yB1 VAL 1910 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 2f8yB1 VAL 1910 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 2f8yB1 ILE 1911 H 0.04 0.21 0.08 -0.55 8.25 8.03 2f8yB1 ILE 1911 HA 0.07 0.12 0.84 -0.75 4.18 4.46 2f8yB1 ILE 1911 HB 0.19 0.00 0.15 -0.04 1.89 2.20 2f8yB1 ILE 1911 HG12 0.07 0.03 -0.11 -0.04 1.49 1.45 2f8yB1 ILE 1911 HG13 0.08 -0.02 -0.09 -0.04 1.21 1.13 2f8yB1 ILE 1911 HG23 0.19 0.03 -0.13 -0.04 0.93 0.97 2f8yB1 ILE 1911 HD13 0.11 0.02 -0.03 -0.04 0.88 0.94 2f8yB1 SER 1912 H 0.08 0.19 0.12 -0.55 8.46 8.31 2f8yB1 SER 1912 HA 0.06 0.12 0.35 -0.75 4.49 4.26 2f8yB1 SER 1912 HB2 0.15 -0.04 0.10 -0.04 3.95 4.12 2f8yB1 SER 1912 HB3 0.11 0.16 0.11 -0.04 3.93 4.26 2f8yB1 ASP 1913 H 0.08 0.17 0.14 -0.55 8.40 8.24 2f8yB1 ASP 1913 HA 0.08 0.16 0.35 -0.75 4.63 4.47 2f8yB1 ASP 1913 HB2 0.12 -0.06 0.09 -0.04 2.71 2.82 2f8yB1 ASP 1913 HB3 0.09 0.02 -0.00 -0.04 2.70 2.76 2f8yB1 PHE 1914 H 0.29 0.06 -0.20 -0.55 8.34 7.94 2f8yB1 PHE 1914 HA 0.05 0.11 0.26 -0.75 4.62 4.29 2f8yB1 PHE 1914 HB2 0.17 -0.01 0.01 -0.04 3.15 3.29 2f8yB1 PHE 1914 HB3 -0.02 -0.05 0.00 -0.04 3.06 2.95 2f8yB1 PHE 1914 HD2 -0.19 -0.01 -0.14 -0.04 7.28 6.90 2f8yB1 PHE 1914 HE2 -0.18 0.02 -0.30 -0.04 7.38 6.88 2f8yB1 PHE 1914 HZ -0.11 0.04 -0.28 -0.04 7.32 6.93 2f8yB1 ILE 1915 H 0.16 0.04 -0.24 -0.55 8.25 7.66 2f8yB1 ILE 1915 HA -0.19 0.09 0.34 -0.75 4.18 3.66 2f8yB1 ILE 1915 HB 0.07 -0.01 0.03 -0.04 1.89 1.95 2f8yB1 ILE 1915 HG12 0.15 -0.13 0.02 -0.04 1.49 1.49 2f8yB1 ILE 1915 HG13 0.07 0.06 0.02 -0.04 1.21 1.31 2f8yB1 ILE 1915 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 2f8yB1 ILE 1915 HD13 0.06 0.02 -0.07 -0.04 0.88 0.84 2f8yB1 TYR 1916 H 0.17 0.68 -0.21 -0.55 8.29 8.38 2f8yB1 TYR 1916 HA -0.03 0.01 0.32 -0.75 4.56 4.10 2f8yB1 TYR 1916 HB2 0.01 0.11 -0.11 -0.04 3.06 3.02 2f8yB1 TYR 1916 HB3 0.00 0.02 0.05 -0.04 2.98 3.01 2f8yB1 TYR 1916 HD2 -0.00 -0.02 -0.09 -0.04 7.15 7.00 2f8yB1 TYR 1916 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.78 2f8yB1 GLN 1917 H 0.04 0.45 -0.36 -0.55 8.47 8.06 2f8yB1 GLN 1917 HA -0.09 0.17 0.72 -0.75 4.36 4.41 2f8yB1 GLN 1917 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 2f8yB1 GLN 1917 HB3 0.00 0.01 0.19 -0.04 2.02 2.18 2f8yB1 GLN 1917 HG2 0.19 0.22 0.06 -0.04 2.40 2.82 2f8yB1 GLN 1917 HG3 0.10 -0.12 0.01 -0.04 2.39 2.34 2f8yB1 GLN 1917 HE21 0.22 0.02 -0.02 -0.04 6.97 7.14 2f8yB1 GLN 1917 HE22 0.13 -0.10 0.00 -0.04 7.69 7.68 2f8yB1 GLY 1918 H -0.16 0.50 -0.51 -0.55 8.43 7.72 2f8yB1 GLY 1918 HA2 -0.14 0.03 0.30 -0.51 4.01 3.69 2f8yB1 GLY 1918 HA3 -0.13 0.09 0.66 -0.51 4.01 4.11 2f8yB1 ALA 1919 H -0.41 0.41 -0.17 -0.55 8.40 7.69 2f8yB1 ALA 1919 HA -1.66 0.02 0.08 -0.75 4.34 2.01 2f8yB1 ALA 1919 HB3 -0.30 0.05 0.05 -0.04 1.41 1.17 2f8yB1 SER 1920 H -0.36 0.18 -0.15 -0.55 8.46 7.59 2f8yB1 SER 1920 HA -0.02 0.18 0.71 -0.75 4.49 4.60 2f8yB1 SER 1920 HB2 -0.05 0.17 -0.04 -0.04 3.95 3.98 2f8yB1 SER 1920 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.87 2f8yB1 LEU 1921 H 0.17 0.18 0.11 -0.55 8.37 8.29 2f8yB1 LEU 1921 HA 0.30 0.20 0.58 -0.75 4.35 4.67 2f8yB1 LEU 1921 HB2 -0.21 -0.00 0.03 -0.04 1.64 1.42 2f8yB1 LEU 1921 HB3 -0.06 0.01 0.10 -0.04 1.64 1.65 2f8yB1 LEU 1921 HG 0.18 0.04 -0.03 -0.04 1.64 1.79 2f8yB1 LEU 1921 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2f8yB1 LEU 1921 HD23 0.30 0.01 -0.25 -0.04 0.89 0.91 2f8yB1 HIS 1922 H 0.28 0.04 -0.07 -0.55 8.41 8.11 2f8yB1 HIS 1922 HA 0.07 0.19 0.90 -0.75 4.63 5.03 2f8yB1 HIS 1922 HB2 0.03 0.06 -0.02 -0.04 3.26 3.28 2f8yB1 HIS 1922 HB3 0.03 0.05 0.09 -0.04 3.20 3.33 2f8yB1 HIS 1922 HD2 0.03 0.03 -0.02 -0.04 6.97 6.98 2f8yB1 HIS 1922 HE1 0.04 0.03 -0.03 -0.04 7.75 7.75 2f8yB1 ASN 1923 H 0.11 0.01 -0.26 -0.55 8.53 7.85 2f8yB1 ASN 1923 HA 0.06 0.18 0.55 -0.75 4.76 4.80 2f8yB1 ASN 1923 HB2 0.03 -0.02 0.05 -0.04 2.88 2.89 2f8yB1 ASN 1923 HB3 0.01 -0.00 0.06 -0.04 2.79 2.81 2f8yB1 ASN 1923 HD21 -0.01 -0.05 0.13 -0.04 7.03 7.05 2f8yB1 ASN 1923 HD22 -0.04 0.23 0.16 -0.04 7.74 8.04 2f8yB1 GLN 1924 H 0.08 0.20 -0.67 -0.55 8.47 7.53 2f8yB1 GLN 1924 HA 0.06 0.03 0.56 -0.75 4.36 4.26 2f8yB1 GLN 1924 HB2 0.10 -0.15 -0.14 -0.04 2.15 1.92 2f8yB1 GLN 1924 HB3 0.07 0.17 -0.09 -0.04 2.02 2.12 2f8yB1 GLN 1924 HG2 0.09 -0.19 -0.43 -0.04 2.40 1.82 2f8yB1 GLN 1924 HG3 0.21 -0.01 -0.13 -0.04 2.39 2.42 2f8yB1 GLN 1924 HE21 -0.27 -0.07 -0.04 -0.04 6.97 6.54 2f8yB1 GLN 1924 HE22 -0.07 -0.11 -0.07 -0.04 7.69 7.40 2f8yB1 THR 1925 H 0.04 0.16 -0.05 -0.55 8.28 7.89 2f8yB1 THR 1925 HA 0.02 -0.01 0.41 -0.75 4.39 4.05 2f8yB1 THR 1925 HB 0.03 0.02 -0.03 -0.04 4.32 4.30 2f8yB1 THR 1925 HG23 -0.01 -0.04 -0.23 -0.04 1.22 0.91 2f8yB1 ASP 1926 H 0.03 0.06 0.08 -0.55 8.40 8.02 2f8yB1 ASP 1926 HA 0.01 0.39 1.10 -0.75 4.63 5.38 2f8yB1 ASP 1926 HB2 0.02 -0.09 0.20 -0.04 2.71 2.80 2f8yB1 ASP 1926 HB3 0.01 0.12 0.05 -0.04 2.70 2.84 2f8yB1 ARG 1927 H 0.01 0.13 0.15 -0.55 8.46 8.20 2f8yB1 ARG 1927 HA -0.00 0.29 0.70 -0.75 4.34 4.57 2f8yB1 ARG 1927 HB2 -0.01 0.08 0.18 -0.04 1.90 2.11 2f8yB1 ARG 1927 HB3 -0.00 0.04 0.09 -0.04 1.80 1.90 2f8yB1 ARG 1927 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 2f8yB1 ARG 1927 HG3 0.00 -0.01 -0.17 -0.04 1.67 1.45 2f8yB1 ARG 1927 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2f8yB1 ARG 1927 HD3 -0.01 0.05 0.03 -0.04 3.22 3.25 2f8yB1 THR 1928 H -0.00 -0.23 -0.33 -0.55 8.28 7.17 2f8yB1 THR 1928 HA -0.03 0.30 0.88 -0.75 4.39 4.78 2f8yB1 THR 1928 HB -0.04 0.05 0.04 -0.04 4.32 4.32 2f8yB1 THR 1928 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 2f8yB1 GLY 1929 H -0.02 -0.13 -0.29 -0.55 8.43 7.45 2f8yB1 GLY 1929 HA2 -0.03 0.23 0.14 -0.51 4.01 3.84 2f8yB1 GLY 1929 HA3 -0.06 0.08 0.41 -0.51 4.01 3.93 2f8yB1 GLU 1930 H -0.07 -0.12 -0.46 -0.55 8.60 7.40 2f8yB1 GLU 1930 HA -0.51 0.06 0.46 -0.75 4.29 3.55 2f8yB1 GLU 1930 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 2f8yB1 GLU 1930 HB3 0.02 0.04 -0.11 -0.04 1.99 1.90 2f8yB1 GLU 1930 HG2 -0.19 0.02 -0.09 -0.04 2.34 2.03 2f8yB1 GLU 1930 HG3 -0.13 -0.01 -0.15 -0.04 2.34 2.01 2f8yB1 THR 1931 H 0.15 0.06 0.14 -0.55 8.28 8.08 2f8yB1 THR 1931 HA 0.07 0.28 0.57 -0.75 4.39 4.55 2f8yB1 THR 1931 HB 0.09 -0.04 0.19 -0.04 4.32 4.52 2f8yB1 THR 1931 HG23 0.10 0.06 0.01 -0.04 1.22 1.35 2f8yB1 ALA 1932 H 0.02 0.19 0.17 -0.55 8.40 8.24 2f8yB1 ALA 1932 HA -0.06 0.38 0.46 -0.75 4.34 4.37 2f8yB1 ALA 1932 HB3 -0.28 -0.00 -0.00 -0.04 1.41 1.08 2f8yB1 LEU 1933 H 0.00 0.12 -0.17 -0.55 8.37 7.78 2f8yB1 LEU 1933 HA -0.04 0.08 0.34 -0.75 4.35 3.98 2f8yB1 LEU 1933 HB2 -0.03 0.03 0.01 -0.04 1.64 1.61 2f8yB1 LEU 1933 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.51 2f8yB1 LEU 1933 HG -0.13 -0.04 -0.12 -0.04 1.64 1.31 2f8yB1 LEU 1933 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 2f8yB1 LEU 1933 HD23 -0.06 0.05 -0.16 -0.04 0.89 0.67 2f8yB1 HIS 1934 H 0.11 0.09 -0.38 -0.55 8.41 7.68 2f8yB1 HIS 1934 HA -0.03 0.02 0.38 -0.75 4.63 4.24 2f8yB1 HIS 1934 HB2 -0.01 0.16 0.06 -0.04 3.26 3.43 2f8yB1 HIS 1934 HB3 -0.04 0.01 -0.11 -0.04 3.20 3.02 2f8yB1 HIS 1934 HD2 -0.02 -0.04 -0.31 -0.04 6.97 6.56 2f8yB1 HIS 1934 HE1 -0.00 0.13 -0.32 -0.04 7.75 7.51 2f8yB1 LEU 1935 H 0.08 0.59 -0.22 -0.55 8.37 8.28 2f8yB1 LEU 1935 HA -0.08 -0.00 0.33 -0.75 4.35 3.85 2f8yB1 LEU 1935 HB2 0.09 0.12 0.08 -0.04 1.64 1.90 2f8yB1 LEU 1935 HB3 0.06 -0.04 -0.06 -0.04 1.64 1.56 2f8yB1 LEU 1935 HG 0.11 0.20 -0.14 -0.04 1.64 1.77 2f8yB1 LEU 1935 HD13 0.31 0.06 -0.05 -0.04 0.93 1.21 2f8yB1 LEU 1935 HD23 0.12 -0.05 -0.11 -0.04 0.89 0.81 2f8yB1 ALA 1936 H 0.00 0.53 -0.19 -0.55 8.40 8.20 2f8yB1 ALA 1936 HA 0.03 0.02 0.36 -0.75 4.34 4.01 2f8yB1 ALA 1936 HB3 -0.00 0.06 0.02 -0.04 1.41 1.44 2f8yB1 ALA 1937 H -0.05 0.46 -0.32 -0.55 8.40 7.95 2f8yB1 ALA 1937 HA -0.03 -0.06 0.33 -0.75 4.34 3.82 2f8yB1 ALA 1937 HB3 -0.06 0.02 0.03 -0.04 1.41 1.37 2f8yB1 ARG 1938 H -0.15 0.58 -0.07 -0.55 8.46 8.27 2f8yB1 ARG 1938 HA -0.22 0.08 0.31 -0.75 4.34 3.75 2f8yB1 ARG 1938 HB2 -0.26 -0.06 0.03 -0.04 1.90 1.57 2f8yB1 ARG 1938 HB3 -0.49 0.01 0.08 -0.04 1.80 1.35 2f8yB1 ARG 1938 HG2 -1.61 0.04 -0.31 -0.04 1.67 -0.26 2f8yB1 ARG 1938 HG3 -0.48 0.03 0.00 -0.04 1.67 1.18 2f8yB1 ARG 1938 HD2 -0.40 -0.05 -0.08 -0.04 3.22 2.65 2f8yB1 ARG 1938 HD3 -0.46 -0.04 -0.07 -0.04 3.22 2.61 2f8yB1 TYR 1939 H -0.17 0.45 -0.48 -0.55 8.29 7.53 2f8yB1 TYR 1939 HA -0.10 0.21 0.82 -0.75 4.56 4.74 2f8yB1 TYR 1939 HB2 -0.23 0.07 0.04 -0.04 3.06 2.90 2f8yB1 TYR 1939 HB3 -0.14 -0.04 0.12 -0.04 2.98 2.88 2f8yB1 TYR 1939 HD2 -0.43 0.08 -0.05 -0.04 7.15 6.71 2f8yB1 TYR 1939 HE2 -0.42 -0.03 -0.07 -0.04 6.85 6.29 2f8yB1 SER 1940 H -0.04 0.44 -0.45 -0.55 8.46 7.86 2f8yB1 SER 1940 HA 0.00 -0.07 0.31 -0.75 4.49 3.97 2f8yB1 SER 1940 HB2 0.03 0.14 -0.03 -0.04 3.95 4.04 2f8yB1 SER 1940 HB3 0.01 -0.17 0.20 -0.04 3.93 3.93 2f8yB1 ARG 1941 H 0.02 0.81 -0.13 -0.55 8.46 8.61 2f8yB1 ARG 1941 HA 0.03 0.15 0.73 -0.75 4.34 4.50 2f8yB1 ARG 1941 HB2 0.04 -0.14 0.20 -0.04 1.90 1.96 2f8yB1 ARG 1941 HB3 0.05 -0.08 0.07 -0.04 1.80 1.79 2f8yB1 ARG 1941 HG2 0.08 0.08 -0.12 -0.04 1.67 1.66 2f8yB1 ARG 1941 HG3 0.08 -0.05 -0.05 -0.04 1.67 1.61 2f8yB1 ARG 1941 HD2 0.06 0.08 -0.20 -0.04 3.22 3.12 2f8yB1 ARG 1941 HD3 0.08 0.10 -0.04 -0.04 3.22 3.31 2f8yB1 SER 1942 H 0.02 0.38 0.06 -0.55 8.46 8.37 2f8yB1 SER 1942 HA 0.01 0.05 0.24 -0.75 4.49 4.04 2f8yB1 SER 1942 HB2 0.01 0.00 0.11 -0.04 3.95 4.04 2f8yB1 SER 1942 HB3 0.01 0.08 -0.09 -0.04 3.93 3.88 2f8yB1 ASP 1943 H 0.02 0.17 -0.01 -0.55 8.40 8.03 2f8yB1 ASP 1943 HA 0.01 0.11 0.38 -0.75 4.63 4.38 2f8yB1 ASP 1943 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 2f8yB1 ASP 1943 HB3 0.02 0.06 -0.02 -0.04 2.70 2.73 2f8yB1 ALA 1944 H 0.03 0.08 -0.38 -0.55 8.40 7.58 2f8yB1 ALA 1944 HA 0.04 0.07 0.35 -0.75 4.34 4.05 2f8yB1 ALA 1944 HB3 0.04 0.05 0.02 -0.04 1.41 1.47 2f8yB1 ALA 1945 H 0.01 0.48 -0.24 -0.55 8.40 8.10 2f8yB1 ALA 1945 HA -0.01 -0.05 0.30 -0.75 4.34 3.83 2f8yB1 ALA 1945 HB3 -0.01 0.05 0.03 -0.04 1.41 1.43 2f8yB1 LYS 1946 H 0.00 0.47 -0.18 -0.55 8.42 8.15 2f8yB1 LYS 1946 HA -0.01 0.04 0.40 -0.75 4.32 4.00 2f8yB1 LYS 1946 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 2f8yB1 LYS 1946 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 2f8yB1 LYS 1946 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 2f8yB1 LYS 1946 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.44 2f8yB1 LYS 1946 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2f8yB1 LYS 1946 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 2f8yB1 LYS 1946 HE2 0.00 -0.05 -0.22 -0.04 2.99 2.68 2f8yB1 LYS 1946 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.82 2f8yB1 ARG 1947 H 0.02 0.68 -0.06 -0.55 8.46 8.54 2f8yB1 ARG 1947 HA 0.02 0.02 0.35 -0.75 4.34 3.97 2f8yB1 ARG 1947 HB2 0.03 -0.00 0.09 -0.04 1.90 1.97 2f8yB1 ARG 1947 HB3 0.04 0.07 0.19 -0.04 1.80 2.06 2f8yB1 ARG 1947 HG2 0.06 -0.01 -0.22 -0.04 1.67 1.45 2f8yB1 ARG 1947 HG3 0.03 0.00 -0.03 -0.04 1.67 1.63 2f8yB1 ARG 1947 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 2f8yB1 ARG 1947 HD3 0.03 0.00 -0.04 -0.04 3.22 3.18 2f8yB1 LEU 1948 H 0.02 0.64 -0.15 -0.55 8.37 8.34 2f8yB1 LEU 1948 HA 0.05 0.04 0.36 -0.75 4.35 4.04 2f8yB1 LEU 1948 HB2 0.00 0.13 0.07 -0.04 1.64 1.79 2f8yB1 LEU 1948 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 2f8yB1 LEU 1948 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 2f8yB1 LEU 1948 HD13 -0.03 -0.05 -0.33 -0.04 0.93 0.49 2f8yB1 LEU 1948 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 2f8yB1 LEU 1949 H -0.00 0.54 -0.16 -0.55 8.37 8.20 2f8yB1 LEU 1949 HA -0.01 0.02 0.48 -0.75 4.35 4.09 2f8yB1 LEU 1949 HB2 -0.01 0.13 0.18 -0.04 1.64 1.89 2f8yB1 LEU 1949 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.57 2f8yB1 LEU 1949 HG -0.03 0.07 0.03 -0.04 1.64 1.67 2f8yB1 LEU 1949 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2f8yB1 LEU 1949 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2f8yB1 GLU 1950 H 0.00 0.65 -0.05 -0.55 8.60 8.65 2f8yB1 GLU 1950 HA -0.00 0.03 0.44 -0.75 4.29 4.01 2f8yB1 GLU 1950 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 2f8yB1 GLU 1950 HB3 0.00 -0.05 0.12 -0.04 1.99 2.03 2f8yB1 GLU 1950 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 2f8yB1 GLU 1950 HG3 -0.00 0.33 0.14 -0.04 2.34 2.77 2f8yB1 ALA 1951 H 0.01 0.20 -0.85 -0.55 8.40 7.22 2f8yB1 ALA 1951 HA 0.01 0.11 0.69 -0.75 4.34 4.40 2f8yB1 ALA 1951 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2f8yB1 SER 1952 H 0.01 0.45 -0.39 -0.55 8.46 7.98 2f8yB1 SER 1952 HA 0.00 0.07 0.31 -0.75 4.49 4.12 2f8yB1 SER 1952 HB2 0.01 0.25 0.14 -0.04 3.95 4.31 2f8yB1 SER 1952 HB3 0.01 -0.09 0.20 -0.04 3.93 4.00 2f8yB1 ALA 1953 H 0.01 0.39 0.02 -0.55 8.40 8.27 2f8yB1 ALA 1953 HA 0.02 0.01 0.40 -0.75 4.34 4.02 2f8yB1 ALA 1953 HB3 0.01 -0.03 -0.14 -0.04 1.41 1.21 2f8yB1 ASP 1954 H 0.01 0.10 0.16 -0.55 8.40 8.13 2f8yB1 ASP 1954 HA -0.00 0.13 0.54 -0.75 4.63 4.55 2f8yB1 ASP 1954 HB2 0.02 0.12 0.16 -0.04 2.71 2.97 2f8yB1 ASP 1954 HB3 0.02 -0.07 0.20 -0.04 2.70 2.81 2f8yB1 ALA 1955 H -0.02 0.27 0.17 -0.55 8.40 8.27 2f8yB1 ALA 1955 HA -0.06 0.06 0.42 -0.75 4.34 4.01 2f8yB1 ALA 1955 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2f8yB1 ASN 1956 H -0.01 0.06 -0.30 -0.55 8.53 7.73 2f8yB1 ASN 1956 HA -0.01 0.19 0.96 -0.75 4.76 5.14 2f8yB1 ASN 1956 HB2 0.01 0.03 0.05 -0.04 2.88 2.93 2f8yB1 ASN 1956 HB3 0.01 0.03 0.18 -0.04 2.79 2.97 2f8yB1 ASN 1956 HD21 -0.01 0.48 0.12 -0.04 7.03 7.58 2f8yB1 ASN 1956 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 2f8yB1 ILE 1957 H 0.01 0.19 -0.24 -0.55 8.25 7.66 2f8yB1 ILE 1957 HA 0.06 0.06 0.43 -0.75 4.18 3.97 2f8yB1 ILE 1957 HB 0.14 -0.08 0.06 -0.04 1.89 1.97 2f8yB1 ILE 1957 HG12 0.03 0.03 0.08 -0.04 1.49 1.59 2f8yB1 ILE 1957 HG13 0.05 -0.03 0.09 -0.04 1.21 1.28 2f8yB1 ILE 1957 HG23 0.10 0.03 -0.06 -0.04 0.93 0.96 2f8yB1 ILE 1957 HD13 0.04 0.02 0.02 -0.04 0.88 0.91 2f8yB1 GLN 1958 H 0.07 0.12 0.18 -0.55 8.47 8.29 2f8yB1 GLN 1958 HA 0.12 0.30 0.65 -0.75 4.36 4.67 2f8yB1 GLN 1958 HB2 0.03 -0.03 0.10 -0.04 2.15 2.22 2f8yB1 GLN 1958 HB3 -0.07 -0.07 -0.05 -0.04 2.02 1.79 2f8yB1 GLN 1958 HG2 -0.01 0.10 -0.23 -0.04 2.40 2.22 2f8yB1 GLN 1958 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 2f8yB1 GLN 1958 HE21 -0.07 -0.02 0.06 -0.04 6.97 6.90 2f8yB1 GLN 1958 HE22 -0.11 0.35 0.14 -0.04 7.69 8.02 2f8yB1 ASP 1959 H -0.07 0.36 0.13 -0.55 8.40 8.28 2f8yB1 ASP 1959 HA -0.20 0.37 0.58 -0.75 4.63 4.62 2f8yB1 ASP 1959 HB2 -0.24 0.28 0.03 -0.04 2.71 2.75 2f8yB1 ASP 1959 HB3 -0.72 -0.04 -0.09 -0.04 2.70 1.81 2f8yB1 ASN 1960 H -0.08 0.66 0.15 -0.55 8.53 8.72 2f8yB1 ASN 1960 HA 0.04 0.12 0.28 -0.75 4.76 4.44 2f8yB1 ASN 1960 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.80 2f8yB1 ASN 1960 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 2f8yB1 ASN 1960 HD21 -0.01 0.12 -0.41 -0.04 7.03 6.69 2f8yB1 ASN 1960 HD22 -0.01 0.28 -0.48 -0.04 7.74 7.48 2f8yB1 MET 1961 H -0.07 0.01 -0.32 -0.55 8.47 7.55 2f8yB1 MET 1961 HA 0.12 0.28 0.80 -0.75 4.52 4.97 2f8yB1 MET 1961 HB2 -0.09 -0.06 0.04 -0.04 2.15 1.99 2f8yB1 MET 1961 HB3 -0.08 -0.03 0.15 -0.04 2.03 2.02 2f8yB1 MET 1961 HG2 0.00 0.08 -0.03 -0.04 2.63 2.64 2f8yB1 MET 1961 HG3 -0.02 -0.02 -0.12 -0.04 2.56 2.35 2f8yB1 MET 1961 HE3 -0.05 -0.00 -0.01 -0.04 2.10 1.99 2f8yB1 GLY 1962 H -0.23 0.64 -0.35 -0.55 8.43 7.94 2f8yB1 GLY 1962 HA2 -0.50 0.14 0.25 -0.51 4.01 3.39 2f8yB1 GLY 1962 HA3 -0.98 0.01 0.59 -0.51 4.01 3.12 2f8yB1 ARG 1963 H -0.20 -0.06 -0.30 -0.55 8.46 7.34 2f8yB1 ARG 1963 HA -0.54 0.11 0.45 -0.75 4.34 3.60 2f8yB1 ARG 1963 HB2 -0.06 -0.09 0.01 -0.04 1.90 1.72 2f8yB1 ARG 1963 HB3 0.02 0.06 -0.09 -0.04 1.80 1.76 2f8yB1 ARG 1963 HG2 -0.28 0.03 -0.10 -0.04 1.67 1.28 2f8yB1 ARG 1963 HG3 -0.23 -0.01 -0.15 -0.04 1.67 1.24 2f8yB1 ARG 1963 HD2 -0.04 0.02 -0.14 -0.04 3.22 3.02 2f8yB1 ARG 1963 HD3 -0.09 0.06 -0.09 -0.04 3.22 3.06 2f8yB1 THR 1964 H 0.66 0.04 0.14 -0.55 8.28 8.57 2f8yB1 THR 1964 HA 0.14 0.59 0.70 -0.75 4.39 5.07 2f8yB1 THR 1964 HB -0.01 0.21 0.20 -0.04 4.32 4.68 2f8yB1 THR 1964 HG23 0.12 0.07 -0.11 -0.04 1.22 1.26 2f8yB1 PRO 1965 HA -0.25 0.03 0.39 -0.51 4.44 4.10 2f8yB1 PRO 1965 HB2 -0.17 0.10 -0.03 -0.04 2.28 2.13 2f8yB1 PRO 1965 HB3 -0.21 0.13 -0.18 -0.04 2.02 1.71 2f8yB1 PRO 1965 HG2 -0.27 0.08 -0.04 -0.04 2.03 1.76 2f8yB1 PRO 1965 HG3 -0.90 -0.12 -0.14 -0.04 2.03 0.83 2f8yB1 PRO 1965 HD2 -0.18 0.51 0.22 -0.04 3.68 4.19 2f8yB1 PRO 1965 HD3 -0.42 0.38 0.15 -0.04 3.65 3.71 2f8yB1 LEU 1966 H -0.08 0.21 -0.35 -0.55 8.37 7.61 2f8yB1 LEU 1966 HA -0.04 0.10 0.40 -0.75 4.35 4.05 2f8yB1 LEU 1966 HB2 -0.11 0.09 0.00 -0.04 1.64 1.58 2f8yB1 LEU 1966 HB3 -0.16 -0.01 0.00 -0.04 1.64 1.44 2f8yB1 LEU 1966 HG -0.09 -0.06 -0.19 -0.04 1.64 1.26 2f8yB1 LEU 1966 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2f8yB1 LEU 1966 HD23 -0.12 0.04 -0.11 -0.04 0.89 0.66 2f8yB1 HIS 1967 H 0.03 0.15 -0.19 -0.55 8.41 7.85 2f8yB1 HIS 1967 HA -0.02 0.06 0.36 -0.75 4.63 4.28 2f8yB1 HIS 1967 HB2 -0.01 0.10 0.10 -0.04 3.26 3.41 2f8yB1 HIS 1967 HB3 -0.04 0.02 -0.08 -0.04 3.20 3.06 2f8yB1 HIS 1967 HD2 -0.06 -0.03 -0.29 -0.04 6.97 6.55 2f8yB1 HIS 1967 HE1 -0.03 0.03 -0.42 -0.04 7.75 7.28 2f8yB1 ALA 1968 H 0.07 0.40 -0.32 -0.55 8.40 8.01 2f8yB1 ALA 1968 HA 0.00 0.03 0.29 -0.75 4.34 3.91 2f8yB1 ALA 1968 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2f8yB1 ALA 1969 H 0.00 0.50 -0.22 -0.55 8.40 8.13 2f8yB1 ALA 1969 HA -0.01 0.06 0.30 -0.75 4.34 3.94 2f8yB1 ALA 1969 HB3 0.09 0.03 0.01 -0.04 1.41 1.51 2f8yB1 VAL 1970 H 0.03 0.48 -0.27 -0.55 8.24 7.93 2f8yB1 VAL 1970 HA -0.10 -0.00 0.41 -0.75 4.13 3.68 2f8yB1 VAL 1970 HB -0.01 0.10 0.12 -0.04 2.12 2.29 2f8yB1 VAL 1970 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.59 2f8yB1 VAL 1970 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 2f8yB1 SER 1971 H -0.02 0.56 -0.07 -0.55 8.46 8.38 2f8yB1 SER 1971 HA -0.05 0.04 0.34 -0.75 4.49 4.06 2f8yB1 SER 1971 HB2 -0.04 0.04 0.03 -0.04 3.95 3.94 2f8yB1 SER 1971 HB3 -0.05 -0.02 0.02 -0.04 3.93 3.84 2f8yB1 ALA 1972 H -0.05 0.31 -0.49 -0.55 8.40 7.62 2f8yB1 ALA 1972 HA -0.07 0.14 0.73 -0.75 4.34 4.39 2f8yB1 ALA 1972 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.33 2f8yB1 ASP 1973 H -0.07 0.29 -0.38 -0.55 8.40 7.69 2f8yB1 ASP 1973 HA -0.10 -0.03 0.30 -0.75 4.63 4.04 2f8yB1 ASP 1973 HB2 -0.06 0.07 -0.13 -0.04 2.71 2.55 2f8yB1 ASP 1973 HB3 -0.05 0.19 0.07 -0.04 2.70 2.86 2f8yB1 ALA 1974 H -0.03 0.48 -0.15 -0.55 8.40 8.15 2f8yB1 ALA 1974 HA -0.01 0.13 0.61 -0.75 4.34 4.31 2f8yB1 ALA 1974 HB3 -0.01 -0.02 0.15 -0.04 1.41 1.49 2f8yB1 GLN 1975 H -0.01 0.44 0.09 -0.55 8.47 8.44 2f8yB1 GLN 1975 HA 0.05 0.04 0.29 -0.75 4.36 3.99 2f8yB1 GLN 1975 HB2 -0.00 0.07 0.16 -0.04 2.15 2.33 2f8yB1 GLN 1975 HB3 0.03 0.02 -0.06 -0.04 2.02 1.97 2f8yB1 GLN 1975 HG2 -0.08 0.05 -0.02 -0.04 2.40 2.30 2f8yB1 GLN 1975 HG3 -0.03 0.04 0.01 -0.04 2.39 2.37 2f8yB1 GLN 1975 HE21 -0.11 0.01 -0.15 -0.04 6.97 6.69 2f8yB1 GLN 1975 HE22 -0.15 -0.03 -0.06 -0.04 7.69 7.41 2f8yB1 GLY 1976 H 0.03 0.15 -0.11 -0.55 8.43 7.95 2f8yB1 GLY 1976 HA2 0.04 0.11 0.34 -0.51 4.01 3.99 2f8yB1 GLY 1976 HA3 0.03 0.04 0.27 -0.51 4.01 3.84 2f8yB1 VAL 1977 H 0.03 0.12 -0.22 -0.55 8.24 7.62 2f8yB1 VAL 1977 HA -0.00 0.05 0.31 -0.75 4.13 3.73 2f8yB1 VAL 1977 HB 0.02 0.11 0.01 -0.04 2.12 2.22 2f8yB1 VAL 1977 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2f8yB1 VAL 1977 HG23 0.00 0.03 -0.36 -0.04 0.95 0.58 2f8yB1 PHE 1978 H 0.16 0.58 -0.30 -0.55 8.34 8.23 2f8yB1 PHE 1978 HA -0.05 -0.03 0.35 -0.75 4.62 4.14 2f8yB1 PHE 1978 HB2 -0.05 -0.00 -0.09 -0.04 3.15 2.96 2f8yB1 PHE 1978 HB3 -0.04 0.09 0.10 -0.04 3.06 3.17 2f8yB1 PHE 1978 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.09 2f8yB1 PHE 1978 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 2f8yB1 PHE 1978 HZ -0.04 0.08 -0.05 -0.04 7.32 7.27 2f8yB1 GLN 1979 H 0.14 0.67 -0.08 -0.55 8.47 8.65 2f8yB1 GLN 1979 HA -0.24 0.02 0.35 -0.75 4.36 3.73 2f8yB1 GLN 1979 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 2f8yB1 GLN 1979 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.92 2f8yB1 GLN 1979 HG2 0.23 0.08 0.04 -0.04 2.40 2.72 2f8yB1 GLN 1979 HG3 0.08 -0.03 -0.03 -0.04 2.39 2.37 2f8yB1 GLN 1979 HE21 0.30 0.01 -0.08 -0.04 6.97 7.16 2f8yB1 GLN 1979 HE22 0.42 -0.05 -0.09 -0.04 7.69 7.94 2f8yB1 ILE 1980 H -0.05 0.36 -0.31 -0.55 8.25 7.71 2f8yB1 ILE 1980 HA -0.06 0.05 0.37 -0.75 4.18 3.78 2f8yB1 ILE 1980 HB -0.04 0.08 0.10 -0.04 1.89 1.99 2f8yB1 ILE 1980 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 2f8yB1 ILE 1980 HG13 -0.01 0.21 0.02 -0.04 1.21 1.38 2f8yB1 ILE 1980 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 2f8yB1 ILE 1980 HD13 -0.01 -0.07 -0.12 -0.04 0.88 0.65 2f8yB1 LEU 1981 H -0.14 0.51 -0.18 -0.55 8.37 8.02 2f8yB1 LEU 1981 HA -0.10 0.02 0.46 -0.75 4.35 3.97 2f8yB1 LEU 1981 HB2 -0.19 0.11 0.14 -0.04 1.64 1.66 2f8yB1 LEU 1981 HB3 -0.14 -0.07 -0.04 -0.04 1.64 1.35 2f8yB1 LEU 1981 HG -0.08 0.10 -0.03 -0.04 1.64 1.59 2f8yB1 LEU 1981 HD13 -0.07 -0.05 -0.28 -0.04 0.93 0.48 2f8yB1 LEU 1981 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2f8yB1 ILE 1982 H -0.39 0.55 -0.04 -0.55 8.25 7.82 2f8yB1 ILE 1982 HA -0.20 0.10 0.44 -0.75 4.18 3.77 2f8yB1 ILE 1982 HB -0.26 0.03 0.01 -0.04 1.89 1.63 2f8yB1 ILE 1982 HG12 -0.55 0.04 0.06 -0.04 1.49 0.99 2f8yB1 ILE 1982 HG13 -0.24 0.11 -0.29 -0.04 1.21 0.75 2f8yB1 ILE 1982 HG23 -0.78 0.02 -0.04 -0.04 0.93 0.08 2f8yB1 ILE 1982 HD13 -0.27 -0.02 -0.15 -0.04 0.88 0.40 2f8yB1 ARG 1983 H -0.16 0.33 -0.42 -0.55 8.46 7.66 2f8yB1 ARG 1983 HA -0.08 0.08 0.50 -0.75 4.34 4.09 2f8yB1 ARG 1983 HB2 -0.07 0.08 0.09 -0.04 1.90 1.96 2f8yB1 ARG 1983 HB3 -0.05 -0.10 0.06 -0.04 1.80 1.67 2f8yB1 ARG 1983 HG2 -0.06 -0.03 -0.01 -0.04 1.67 1.52 2f8yB1 ARG 1983 HG3 -0.09 0.15 0.05 -0.04 1.67 1.73 2f8yB1 ARG 1983 HD2 -0.04 -0.04 -0.12 -0.04 3.22 2.97 2f8yB1 ARG 1983 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2f8yB1 ASN 1984 H -0.09 0.24 -0.59 -0.55 8.53 7.53 2f8yB1 ASN 1984 HA -0.04 -0.00 0.62 -0.75 4.76 4.58 2f8yB1 ASN 1984 HB2 -0.05 0.10 0.12 -0.04 2.88 3.01 2f8yB1 ASN 1984 HB3 -0.07 0.19 0.24 -0.04 2.79 3.12 2f8yB1 ASN 1984 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 2f8yB1 ASN 1984 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 2f8yB1 ARG 1985 H -0.03 0.15 0.16 -0.55 8.46 8.19 2f8yB1 ARG 1985 HA -0.03 0.17 0.31 -0.75 4.34 4.04 2f8yB1 ARG 1985 HB2 -0.01 0.05 0.15 -0.04 1.90 2.04 2f8yB1 ARG 1985 HB3 -0.01 -0.09 0.11 -0.04 1.80 1.76 2f8yB1 ARG 1985 HG2 -0.01 0.00 -0.18 -0.04 1.67 1.44 2f8yB1 ARG 1985 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 2f8yB1 ARG 1985 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2f8yB1 ARG 1985 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2f8yB1 ALA 1986 H -0.02 0.02 -0.17 -0.55 8.40 7.68 2f8yB1 ALA 1986 HA -0.02 0.09 0.36 -0.75 4.34 4.02 2f8yB1 ALA 1986 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2f8yB1 THR 1987 H -0.04 0.40 -0.41 -0.55 8.28 7.68 2f8yB1 THR 1987 HA -0.04 -0.15 0.35 -0.75 4.39 3.79 2f8yB1 THR 1987 HB -0.08 0.27 0.09 -0.04 4.32 4.56 2f8yB1 THR 1987 HG23 -0.09 -0.07 -0.31 -0.04 1.22 0.71 2f8yB1 ASP 1988 H -0.03 0.06 0.13 -0.55 8.40 8.00 2f8yB1 ASP 1988 HA -0.02 0.18 0.63 -0.75 4.63 4.66 2f8yB1 ASP 1988 HB2 -0.01 0.12 0.13 -0.04 2.71 2.91 2f8yB1 ASP 1988 HB3 -0.01 -0.06 0.24 -0.04 2.70 2.82 2f8yB1 LEU 1989 H -0.03 0.38 0.16 -0.55 8.37 8.33 2f8yB1 LEU 1989 HA -0.07 0.05 0.37 -0.75 4.35 3.94 2f8yB1 LEU 1989 HB2 -0.01 0.01 0.01 -0.04 1.64 1.60 2f8yB1 LEU 1989 HB3 -0.03 -0.07 0.07 -0.04 1.64 1.57 2f8yB1 LEU 1989 HG -0.04 0.16 0.07 -0.04 1.64 1.79 2f8yB1 LEU 1989 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.80 2f8yB1 LEU 1989 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 2f8yB1 ASP 1990 H -0.02 0.08 -0.36 -0.55 8.40 7.57 2f8yB1 ASP 1990 HA -0.01 0.13 0.87 -0.75 4.63 4.87 2f8yB1 ASP 1990 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2f8yB1 ASP 1990 HB3 0.02 0.02 0.17 -0.04 2.70 2.86 2f8yB1 ALA 1991 H -0.04 0.30 -0.28 -0.55 8.40 7.84 2f8yB1 ALA 1991 HA 0.04 0.03 0.39 -0.75 4.34 4.04 2f8yB1 ALA 1991 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 2f8yB1 ARG 1992 H 0.07 0.14 0.19 -0.55 8.46 8.31 2f8yB1 ARG 1992 HA 0.12 0.30 0.80 -0.75 4.34 4.80 2f8yB1 ARG 1992 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 2f8yB1 ARG 1992 HB3 0.03 -0.11 -0.03 -0.04 1.80 1.66 2f8yB1 ARG 1992 HG2 0.05 0.06 -0.15 -0.04 1.67 1.59 2f8yB1 ARG 1992 HG3 0.04 0.07 -0.08 -0.04 1.67 1.67 2f8yB1 ARG 1992 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2f8yB1 ARG 1992 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 2f8yB1 MET 1993 H -0.06 0.40 0.10 -0.55 8.47 8.37 2f8yB1 MET 1993 HA -0.35 0.26 0.44 -0.75 4.52 4.12 2f8yB1 MET 1993 HB2 -0.16 -0.24 0.12 -0.04 2.15 1.83 2f8yB1 MET 1993 HB3 -0.22 0.09 0.18 -0.04 2.03 2.05 2f8yB1 MET 1993 HG2 -0.58 -0.06 -0.30 -0.04 2.63 1.65 2f8yB1 MET 1993 HG3 -0.92 0.13 -0.10 -0.04 2.56 1.63 2f8yB1 MET 1993 HE3 -0.15 0.03 -0.03 -0.04 2.10 1.91 2f8yB1 HIS 1994 H -0.24 0.60 0.23 -0.55 8.41 8.46 2f8yB1 HIS 1994 HA -0.02 0.17 0.44 -0.75 4.63 4.46 2f8yB1 HIS 1994 HB2 -0.04 0.01 0.06 -0.04 3.26 3.25 2f8yB1 HIS 1994 HB3 -0.02 0.02 0.14 -0.04 3.20 3.29 2f8yB1 HIS 1994 HD2 -0.02 0.04 -0.07 -0.04 6.97 6.87 2f8yB1 HIS 1994 HE1 -0.03 0.09 -0.12 -0.04 7.75 7.64 2f8yB1 ASP 1995 H -0.01 -0.06 -0.54 -0.55 8.40 7.24 2f8yB1 ASP 1995 HA 0.04 0.29 0.84 -0.75 4.63 5.05 2f8yB1 ASP 1995 HB2 0.03 0.01 0.16 -0.04 2.71 2.86 2f8yB1 ASP 1995 HB3 0.02 0.09 -0.04 -0.04 2.70 2.72 2f8yB1 GLY 1996 H 0.01 0.60 -0.21 -0.55 8.43 8.29 2f8yB1 GLY 1996 HA2 0.03 0.19 0.29 -0.51 4.01 4.00 2f8yB1 GLY 1996 HA3 0.04 -0.04 0.62 -0.51 4.01 4.12 2f8yB1 THR 1997 H -0.02 -0.04 -0.31 -0.55 8.28 7.36 2f8yB1 THR 1997 HA -0.01 0.04 0.39 -0.75 4.39 4.06 2f8yB1 THR 1997 HB -0.09 -0.06 0.05 -0.04 4.32 4.17 2f8yB1 THR 1997 HG23 -0.10 0.03 -0.17 -0.04 1.22 0.94 2f8yB1 THR 1998 H 0.03 0.01 0.18 -0.55 8.28 7.95 2f8yB1 THR 1998 HA 0.15 0.64 0.80 -0.75 4.39 5.23 2f8yB1 THR 1998 HB 0.00 0.06 0.13 -0.04 4.32 4.47 2f8yB1 THR 1998 HG23 0.05 0.11 -0.12 -0.04 1.22 1.22 2f8yB1 PRO 1999 HA -0.12 0.04 0.39 -0.51 4.44 4.24 2f8yB1 PRO 1999 HB2 -0.07 0.12 0.05 -0.04 2.28 2.34 2f8yB1 PRO 1999 HB3 -0.11 0.01 -0.04 -0.04 2.02 1.84 2f8yB1 PRO 1999 HG2 -0.24 0.13 0.01 -0.04 2.03 1.89 2f8yB1 PRO 1999 HG3 -0.75 -0.10 -0.05 -0.04 2.03 1.09 2f8yB1 PRO 1999 HD2 -0.09 0.29 0.23 -0.04 3.68 4.06 2f8yB1 PRO 1999 HD3 -0.20 0.53 0.16 -0.04 3.65 4.11 2f8yB1 LEU 2000 H -0.02 0.26 -0.17 -0.55 8.37 7.89 2f8yB1 LEU 2000 HA 0.00 0.10 0.36 -0.75 4.35 4.06 2f8yB1 LEU 2000 HB2 0.01 0.10 0.01 -0.04 1.64 1.72 2f8yB1 LEU 2000 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.60 2f8yB1 LEU 2000 HG 0.03 -0.10 -0.17 -0.04 1.64 1.36 2f8yB1 LEU 2000 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 2f8yB1 LEU 2000 HD23 0.03 0.03 -0.17 -0.04 0.89 0.75 2f8yB1 ILE 2001 H 0.00 0.12 -0.24 -0.55 8.25 7.58 2f8yB1 ILE 2001 HA 0.03 0.03 0.39 -0.75 4.18 3.88 2f8yB1 ILE 2001 HB -0.05 -0.07 0.11 -0.04 1.89 1.84 2f8yB1 ILE 2001 HG12 0.19 -0.04 -0.26 -0.04 1.49 1.34 2f8yB1 ILE 2001 HG13 0.08 -0.01 -0.05 -0.04 1.21 1.19 2f8yB1 ILE 2001 HG23 -0.40 0.01 -0.21 -0.04 0.93 0.29 2f8yB1 ILE 2001 HD13 0.15 0.04 -0.06 -0.04 0.88 0.97 2f8yB1 LEU 2002 H -0.06 0.49 -0.31 -0.55 8.37 7.94 2f8yB1 LEU 2002 HA -0.16 0.04 0.36 -0.75 4.35 3.83 2f8yB1 LEU 2002 HB2 -0.01 0.10 0.03 -0.04 1.64 1.71 2f8yB1 LEU 2002 HB3 -0.04 0.12 0.05 -0.04 1.64 1.74 2f8yB1 LEU 2002 HG -0.05 0.02 -0.14 -0.04 1.64 1.43 2f8yB1 LEU 2002 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2f8yB1 LEU 2002 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2f8yB1 ALA 2003 H -0.05 0.50 -0.23 -0.55 8.40 8.07 2f8yB1 ALA 2003 HA -0.08 0.04 0.35 -0.75 4.34 3.90 2f8yB1 ALA 2003 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 2f8yB1 ALA 2004 H -0.02 0.46 -0.27 -0.55 8.40 8.02 2f8yB1 ALA 2004 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 2f8yB1 ALA 2004 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2f8yB1 ARG 2005 H -0.05 0.43 -0.23 -0.55 8.46 8.06 2f8yB1 ARG 2005 HA 0.07 0.08 0.41 -0.75 4.34 4.14 2f8yB1 ARG 2005 HB2 -0.19 0.04 0.15 -0.04 1.90 1.85 2f8yB1 ARG 2005 HB3 -0.16 0.01 -0.06 -0.04 1.80 1.55 2f8yB1 ARG 2005 HG2 -0.13 -0.00 -0.02 -0.04 1.67 1.47 2f8yB1 ARG 2005 HG3 -0.22 0.01 -0.01 -0.04 1.67 1.40 2f8yB1 ARG 2005 HD2 -2.31 -0.06 -0.08 -0.04 3.22 0.73 2f8yB1 ARG 2005 HD3 -0.77 -0.06 -0.21 -0.04 3.22 2.15 2f8yB1 LEU 2006 H -0.06 0.53 -0.08 -0.55 8.37 8.21 2f8yB1 LEU 2006 HA -0.04 0.13 0.52 -0.75 4.35 4.21 2f8yB1 LEU 2006 HB2 -0.07 -0.02 -0.02 -0.04 1.64 1.49 2f8yB1 LEU 2006 HB3 -0.05 0.02 0.02 -0.04 1.64 1.58 2f8yB1 LEU 2006 HG -0.09 0.03 0.02 -0.04 1.64 1.56 2f8yB1 LEU 2006 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2f8yB1 LEU 2006 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2f8yB1 ALA 2007 H -0.03 0.22 -0.50 -0.55 8.40 7.54 2f8yB1 ALA 2007 HA -0.02 -0.04 0.28 -0.75 4.34 3.80 2f8yB1 ALA 2007 HB3 -0.01 0.07 0.04 -0.04 1.41 1.47 2f8yB1 VAL 2008 H -0.07 0.34 -0.06 -0.55 8.24 7.90 2f8yB1 VAL 2008 HA -0.08 0.24 0.80 -0.75 4.13 4.34 2f8yB1 VAL 2008 HB -0.17 -0.12 0.16 -0.04 2.12 1.94 2f8yB1 VAL 2008 HG13 -0.09 0.07 -0.10 -0.04 0.97 0.81 2f8yB1 VAL 2008 HG23 -0.14 -0.01 0.07 -0.04 0.95 0.83 2f8yB1 GLU 2009 H -0.05 0.35 -0.35 -0.55 8.60 8.01 2f8yB1 GLU 2009 HA -0.04 -0.00 0.22 -0.75 4.29 3.72 2f8yB1 GLU 2009 HB2 -0.03 0.02 0.05 -0.04 2.09 2.08 2f8yB1 GLU 2009 HB3 -0.03 0.05 -0.10 -0.04 1.99 1.87 2f8yB1 GLU 2009 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.31 2f8yB1 GLU 2009 HG3 -0.02 -0.09 -0.03 -0.04 2.34 2.16 2f8yB1 GLY 2010 H -0.07 0.13 -0.24 -0.55 8.43 7.70 2f8yB1 GLY 2010 HA2 -0.04 0.07 0.35 -0.51 4.01 3.89 2f8yB1 GLY 2010 HA3 -0.07 0.06 0.27 -0.51 4.01 3.76 2f8yB1 MET 2011 H -0.23 0.32 -0.10 -0.55 8.47 7.91 2f8yB1 MET 2011 HA -0.40 0.04 0.36 -0.75 4.52 3.77 2f8yB1 MET 2011 HB2 -0.36 0.10 0.11 -0.04 2.15 1.96 2f8yB1 MET 2011 HB3 -0.74 -0.02 -0.05 -0.04 2.03 1.18 2f8yB1 MET 2011 HG2 -1.72 -0.01 -0.07 -0.04 2.63 0.79 2f8yB1 MET 2011 HG3 -0.51 -0.03 0.01 -0.04 2.56 1.99 2f8yB1 MET 2011 HE3 -0.26 0.02 -0.33 -0.04 2.10 1.49 2f8yB1 LEU 2012 H -0.10 0.32 -0.20 -0.55 8.37 7.84 2f8yB1 LEU 2012 HA -0.01 0.00 0.32 -0.75 4.35 3.92 2f8yB1 LEU 2012 HB2 -0.03 -0.04 -0.13 -0.04 1.64 1.40 2f8yB1 LEU 2012 HB3 -0.03 0.10 -0.00 -0.04 1.64 1.67 2f8yB1 LEU 2012 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 2f8yB1 LEU 2012 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2f8yB1 LEU 2012 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 2f8yB1 GLU 2013 H -0.02 0.46 -0.22 -0.55 8.60 8.27 2f8yB1 GLU 2013 HA 0.01 0.03 0.36 -0.75 4.29 3.94 2f8yB1 GLU 2013 HB2 0.00 0.13 0.10 -0.04 2.09 2.28 2f8yB1 GLU 2013 HB3 0.01 -0.00 -0.00 -0.04 1.99 1.95 2f8yB1 GLU 2013 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.23 2f8yB1 GLU 2013 HG3 -0.01 0.18 0.04 -0.04 2.34 2.51 2f8yB1 ASP 2014 H 0.05 0.48 -0.09 -0.55 8.40 8.30 2f8yB1 ASP 2014 HA 0.04 0.05 0.41 -0.75 4.63 4.37 2f8yB1 ASP 2014 HB2 0.38 0.02 0.09 -0.04 2.71 3.16 2f8yB1 ASP 2014 HB3 0.17 -0.00 -0.05 -0.04 2.70 2.78 2f8yB1 LEU 2015 H 0.14 0.64 -0.18 -0.55 8.37 8.43 2f8yB1 LEU 2015 HA 0.04 0.04 0.36 -0.75 4.35 4.04 2f8yB1 LEU 2015 HB2 0.07 0.17 0.14 -0.04 1.64 1.98 2f8yB1 LEU 2015 HB3 0.04 -0.09 -0.07 -0.04 1.64 1.48 2f8yB1 LEU 2015 HG 0.37 0.08 -0.04 -0.04 1.64 2.01 2f8yB1 LEU 2015 HD13 0.07 -0.06 -0.28 -0.04 0.93 0.63 2f8yB1 LEU 2015 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2f8yB1 ILE 2016 H 0.03 0.49 -0.18 -0.55 8.25 8.04 2f8yB1 ILE 2016 HA 0.02 0.03 0.44 -0.75 4.18 3.92 2f8yB1 ILE 2016 HB 0.01 0.09 0.15 -0.04 1.89 2.10 2f8yB1 ILE 2016 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.39 2f8yB1 ILE 2016 HG13 0.02 0.15 0.05 -0.04 1.21 1.38 2f8yB1 ILE 2016 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 2f8yB1 ILE 2016 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 2f8yB1 ASN 2017 H -0.02 0.63 -0.03 -0.55 8.53 8.56 2f8yB1 ASN 2017 HA -0.08 0.04 0.43 -0.75 4.76 4.40 2f8yB1 ASN 2017 HB2 -0.04 0.04 0.13 -0.04 2.88 2.97 2f8yB1 ASN 2017 HB3 -0.07 -0.04 0.05 -0.04 2.79 2.69 2f8yB1 ASN 2017 HD21 0.00 -0.08 -0.06 -0.04 7.03 6.85 2f8yB1 ASN 2017 HD22 -0.00 -0.05 -0.13 -0.04 7.74 7.51 2f8yB1 SER 2018 H -0.10 0.35 -0.50 -0.55 8.46 7.66 2f8yB1 SER 2018 HA -0.31 0.08 0.58 -0.75 4.49 4.09 2f8yB1 SER 2018 HB2 -0.08 0.00 0.09 -0.04 3.95 3.92 2f8yB1 SER 2018 HB3 -0.10 0.00 0.14 -0.04 3.93 3.93 2f8yB1 HIS 2019 H -0.17 0.41 -0.58 -0.55 8.41 7.52 2f8yB1 HIS 2019 HA 0.00 0.12 0.30 -0.75 4.63 4.31 2f8yB1 HIS 2019 HB2 -0.01 0.20 0.31 -0.04 3.26 3.73 2f8yB1 HIS 2019 HB3 -0.00 -0.12 0.18 -0.04 3.20 3.22 2f8yB1 HIS 2019 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.84 2f8yB1 HIS 2019 HE1 0.00 -0.06 0.01 -0.04 7.75 7.66 2f8yB1 ALA 2020 H 0.02 0.50 0.08 -0.55 8.40 8.45 2f8yB1 ALA 2020 HA 0.03 -0.03 0.34 -0.75 4.34 3.92 2f8yB1 ALA 2020 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.23 2f8yB1 ASP 2021 H 0.03 0.07 0.09 -0.55 8.40 8.04 2f8yB1 ASP 2021 HA 0.03 0.15 0.54 -0.75 4.63 4.60 2f8yB1 ASP 2021 HB2 0.02 0.11 0.13 -0.04 2.71 2.94 2f8yB1 ASP 2021 HB3 0.03 -0.05 0.20 -0.04 2.70 2.84 2f8yB1 VAL 2022 H 0.04 0.34 0.21 -0.55 8.24 8.27 2f8yB1 VAL 2022 HA 0.04 0.00 0.32 -0.75 4.13 3.74 2f8yB1 VAL 2022 HB 0.03 0.06 0.02 -0.04 2.12 2.18 2f8yB1 VAL 2022 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2f8yB1 VAL 2022 HG23 0.03 0.09 0.07 -0.04 0.95 1.11 2f8yB1 ASN 2023 H 0.03 0.08 -0.30 -0.55 8.53 7.81 2f8yB1 ASN 2023 HA 0.05 0.15 0.95 -0.75 4.76 5.15 2f8yB1 ASN 2023 HB2 0.03 0.03 0.03 -0.04 2.88 2.93 2f8yB1 ASN 2023 HB3 0.04 0.02 0.16 -0.04 2.79 2.97 2f8yB1 ASN 2023 HD21 0.02 0.33 0.03 -0.04 7.03 7.37 2f8yB1 ASN 2023 HD22 0.02 0.00 0.00 -0.04 7.74 7.73 2f8yB1 ALA 2024 H 0.04 0.27 -0.26 -0.55 8.40 7.91 2f8yB1 ALA 2024 HA 0.04 0.08 0.46 -0.75 4.34 4.16 2f8yB1 ALA 2024 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 2f8yB1 VAL 2025 H 0.04 0.23 0.17 -0.55 8.24 8.13 2f8yB1 VAL 2025 HA 0.08 0.21 0.70 -0.75 4.13 4.37 2f8yB1 VAL 2025 HB 0.00 -0.25 -0.45 -0.04 2.12 1.38 2f8yB1 VAL 2025 HG13 0.03 0.04 -0.44 -0.04 0.97 0.57 2f8yB1 VAL 2025 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2f8yB1 ASP 2026 H 0.12 0.43 0.15 -0.55 8.40 8.55 2f8yB1 ASP 2026 HA 0.06 0.34 0.54 -0.75 4.63 4.82 2f8yB1 ASP 2026 HB2 0.09 0.14 0.15 -0.04 2.71 3.05 2f8yB1 ASP 2026 HB3 0.11 -0.01 -0.10 -0.04 2.70 2.66 2f8yB1 ASP 2027 H 0.06 0.61 0.27 -0.55 8.40 8.79 2f8yB1 ASP 2027 HA 0.02 0.16 0.38 -0.75 4.63 4.44 2f8yB1 ASP 2027 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 2f8yB1 ASP 2027 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 2f8yB1 LEU 2028 H 0.06 0.01 -0.31 -0.55 8.37 7.59 2f8yB1 LEU 2028 HA -0.01 0.23 0.61 -0.75 4.35 4.42 2f8yB1 LEU 2028 HB2 0.04 -0.09 0.01 -0.04 1.64 1.56 2f8yB1 LEU 2028 HB3 -0.04 -0.01 0.12 -0.04 1.64 1.67 2f8yB1 LEU 2028 HG 0.08 -0.03 -0.01 -0.04 1.64 1.64 2f8yB1 LEU 2028 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2f8yB1 LEU 2028 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 2f8yB1 GLY 2029 H -0.00 0.54 -0.47 -0.55 8.43 7.94 2f8yB1 GLY 2029 HA2 -0.04 0.17 0.21 -0.51 4.01 3.84 2f8yB1 GLY 2029 HA3 -0.09 -0.01 0.59 -0.51 4.01 3.99 2f8yB1 LYS 2030 H -0.03 -0.05 -0.25 -0.55 8.42 7.54 2f8yB1 LYS 2030 HA -0.61 0.17 0.71 -0.75 4.32 3.83 2f8yB1 LYS 2030 HB2 0.16 -0.09 0.04 -0.04 1.87 1.94 2f8yB1 LYS 2030 HB3 -0.33 0.06 -0.08 -0.04 1.79 1.40 2f8yB1 LYS 2030 HG2 -0.49 0.05 -0.12 -0.04 1.46 0.87 2f8yB1 LYS 2030 HG3 -0.24 -0.01 -0.22 -0.04 1.46 0.95 2f8yB1 LYS 2030 HD2 -0.25 -0.03 -0.07 -0.04 1.69 1.29 2f8yB1 LYS 2030 HD3 -1.21 0.03 -0.13 -0.04 1.68 0.33 2f8yB1 LYS 2030 HE2 -0.34 0.01 -0.08 -0.04 2.99 2.54 2f8yB1 LYS 2030 HE3 -0.20 -0.01 -0.06 -0.04 2.99 2.68 2f8yB1 SER 2031 H 0.19 0.13 0.14 -0.55 8.46 8.38 2f8yB1 SER 2031 HA 0.15 0.47 0.70 -0.75 4.49 5.05 2f8yB1 SER 2031 HB2 0.13 0.10 0.19 -0.04 3.95 4.33 2f8yB1 SER 2031 HB3 0.17 0.18 0.03 -0.04 3.93 4.27 2f8yB1 ALA 2032 H 0.13 0.41 0.15 -0.55 8.40 8.55 2f8yB1 ALA 2032 HA 0.23 0.04 0.39 -0.75 4.34 4.24 2f8yB1 ALA 2032 HB3 0.08 0.04 -0.03 -0.04 1.41 1.45 2f8yB1 LEU 2033 H 0.09 0.18 -0.19 -0.55 8.37 7.91 2f8yB1 LEU 2033 HA 0.02 0.09 0.35 -0.75 4.35 4.06 2f8yB1 LEU 2033 HB2 -0.01 0.05 -0.02 -0.04 1.64 1.61 2f8yB1 LEU 2033 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.55 2f8yB1 LEU 2033 HG -0.13 -0.04 -0.22 -0.04 1.64 1.21 2f8yB1 LEU 2033 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.80 2f8yB1 LEU 2033 HD23 -0.10 0.05 -0.19 -0.04 0.89 0.61 2f8yB1 HIS 2034 H 0.17 0.09 -0.34 -0.55 8.41 7.78 2f8yB1 HIS 2034 HA -0.09 0.06 0.38 -0.75 4.63 4.23 2f8yB1 HIS 2034 HB2 -0.13 0.10 0.09 -0.04 3.26 3.29 2f8yB1 HIS 2034 HB3 -0.34 0.03 -0.11 -0.04 3.20 2.74 2f8yB1 HIS 2034 HD2 -0.11 -0.03 -0.29 -0.04 6.97 6.49 2f8yB1 HIS 2034 HE1 -0.03 0.01 -0.27 -0.04 7.75 7.42 2f8yB1 TRP 2035 H 0.26 0.41 -0.27 -0.55 7.97 7.82 2f8yB1 TRP 2035 HA 0.04 0.05 0.40 -0.75 4.62 4.36 2f8yB1 TRP 2035 HB2 0.03 0.06 0.08 -0.04 3.23 3.36 2f8yB1 TRP 2035 HB3 0.02 0.03 -0.10 -0.04 3.23 3.14 2f8yB1 TRP 2035 HD1 0.03 0.14 -0.23 -0.04 7.22 7.11 2f8yB1 TRP 2035 HE1 -0.01 -0.07 -0.08 -0.04 10.20 10.00 2f8yB1 TRP 2035 HE3 0.01 0.01 -0.01 -0.04 7.59 7.57 2f8yB1 TRP 2035 HZ2 -0.00 -0.04 -0.05 -0.04 7.44 7.31 2f8yB1 TRP 2035 HZ3 0.01 0.06 -0.05 -0.04 7.13 7.11 2f8yB1 TRP 2035 HH2 0.00 0.03 -0.05 -0.04 7.19 7.14 2f8yB1 ALA 2036 H 0.16 0.46 -0.24 -0.55 8.40 8.23 2f8yB1 ALA 2036 HA 0.09 0.12 0.35 -0.75 4.34 4.15 2f8yB1 ALA 2036 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2f8yB1 ALA 2037 H 0.00 0.48 -0.36 -0.55 8.40 7.97 2f8yB1 ALA 2037 HA -0.04 -0.04 0.36 -0.75 4.34 3.86 2f8yB1 ALA 2037 HB3 -0.08 0.04 0.07 -0.04 1.41 1.40 2f8yB1 ALA 2038 H -0.03 0.43 -0.17 -0.55 8.40 8.08 2f8yB1 ALA 2038 HA -0.06 0.08 0.30 -0.75 4.34 3.91 2f8yB1 ALA 2038 HB3 -0.12 -0.00 0.04 -0.04 1.41 1.29 2f8yB1 VAL 2039 H 0.11 0.51 -0.17 -0.55 8.24 8.14 2f8yB1 VAL 2039 HA 0.06 0.18 0.69 -0.75 4.13 4.31 2f8yB1 VAL 2039 HB 0.07 0.01 0.14 -0.04 2.12 2.31 2f8yB1 VAL 2039 HG13 0.23 0.01 0.01 -0.04 0.97 1.17 2f8yB1 VAL 2039 HG23 0.09 0.05 -0.05 -0.04 0.95 1.01 2f8yB1 ASN 2040 H 0.01 0.22 -0.65 -0.55 8.53 7.56 2f8yB1 ASN 2040 HA -0.01 -0.03 0.28 -0.75 4.76 4.24 2f8yB1 ASN 2040 HB2 -0.01 0.10 -0.19 -0.04 2.88 2.74 2f8yB1 ASN 2040 HB3 0.01 0.20 0.11 -0.04 2.79 3.06 2f8yB1 ASN 2040 HD21 0.03 -0.19 0.08 -0.04 7.03 6.91 2f8yB1 ASN 2040 HD22 0.01 0.17 0.09 -0.04 7.74 7.97 2f8yB1 ASN 2041 H 0.03 0.60 -0.04 -0.55 8.53 8.56 2f8yB1 ASN 2041 HA 0.01 0.14 0.64 -0.75 4.76 4.80 2f8yB1 ASN 2041 HB2 0.03 0.26 0.07 -0.04 2.88 3.20 2f8yB1 ASN 2041 HB3 0.03 -0.11 0.24 -0.04 2.79 2.91 2f8yB1 ASN 2041 HD21 -0.01 -0.18 0.04 -0.04 7.03 6.85 2f8yB1 ASN 2041 HD22 0.01 0.62 0.12 -0.04 7.74 8.45 2f8yB1 VAL 2042 H 0.00 0.45 0.00 -0.55 8.24 8.15 2f8yB1 VAL 2042 HA -0.01 0.04 0.20 -0.75 4.13 3.61 2f8yB1 VAL 2042 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2f8yB1 VAL 2042 HG13 0.01 0.02 -0.17 -0.04 0.97 0.78 2f8yB1 VAL 2042 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 2f8yB1 ASP 2043 H 0.00 0.15 -0.11 -0.55 8.40 7.90 2f8yB1 ASP 2043 HA 0.00 0.10 0.36 -0.75 4.63 4.34 2f8yB1 ASP 2043 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 2f8yB1 ASP 2043 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.69 2f8yB1 ALA 2044 H -0.00 0.15 -0.28 -0.55 8.40 7.72 2f8yB1 ALA 2044 HA -0.00 0.03 0.36 -0.75 4.34 3.98 2f8yB1 ALA 2044 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2f8yB1 ALA 2045 H -0.01 0.49 -0.20 -0.55 8.40 8.13 2f8yB1 ALA 2045 HA -0.04 -0.04 0.35 -0.75 4.34 3.86 2f8yB1 ALA 2045 HB3 -0.06 0.04 -0.01 -0.04 1.41 1.35 2f8yB1 VAL 2046 H -0.02 0.50 -0.15 -0.55 8.24 8.01 2f8yB1 VAL 2046 HA -0.05 0.05 0.37 -0.75 4.13 3.74 2f8yB1 VAL 2046 HB 0.01 0.09 0.14 -0.04 2.12 2.32 2f8yB1 VAL 2046 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.82 2f8yB1 VAL 2046 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96 2f8yB1 VAL 2047 H -0.01 0.47 -0.14 -0.55 8.24 8.02 2f8yB1 VAL 2047 HA 0.01 0.06 0.39 -0.75 4.13 3.84 2f8yB1 VAL 2047 HB -0.00 0.01 0.08 -0.04 2.12 2.17 2f8yB1 VAL 2047 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 2f8yB1 VAL 2047 HG23 0.00 0.04 0.00 -0.04 0.95 0.96 2f8yB1 LEU 2048 H -0.02 0.63 -0.11 -0.55 8.37 8.34 2f8yB1 LEU 2048 HA 0.00 0.04 0.36 -0.75 4.35 4.00 2f8yB1 LEU 2048 HB2 -0.03 0.11 0.11 -0.04 1.64 1.79 2f8yB1 LEU 2048 HB3 -0.01 -0.10 -0.07 -0.04 1.64 1.42 2f8yB1 LEU 2048 HG 0.01 0.08 -0.01 -0.04 1.64 1.68 2f8yB1 LEU 2048 HD13 0.02 -0.05 -0.33 -0.04 0.93 0.53 2f8yB1 LEU 2048 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2f8yB1 LEU 2049 H -0.09 0.61 -0.14 -0.55 8.37 8.20 2f8yB1 LEU 2049 HA -0.06 0.02 0.43 -0.75 4.35 3.99 2f8yB1 LEU 2049 HB2 -0.33 0.12 0.13 -0.04 1.64 1.51 2f8yB1 LEU 2049 HB3 -0.41 0.01 -0.01 -0.04 1.64 1.18 2f8yB1 LEU 2049 HG -0.19 -0.05 0.02 -0.04 1.64 1.38 2f8yB1 LEU 2049 HD13 -0.62 -0.01 -0.16 -0.04 0.93 0.10 2f8yB1 LEU 2049 HD23 -0.14 0.01 -0.02 -0.04 0.89 0.69 2f8yB1 LYS 2050 H 0.00 0.51 -0.18 -0.55 8.42 8.20 2f8yB1 LYS 2050 HA 0.08 0.02 0.42 -0.75 4.32 4.09 2f8yB1 LYS 2050 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 2f8yB1 LYS 2050 HB3 0.04 -0.06 0.07 -0.04 1.79 1.80 2f8yB1 LYS 2050 HG2 0.09 0.16 0.10 -0.04 1.46 1.77 2f8yB1 LYS 2050 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 2f8yB1 LYS 2050 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 2f8yB1 LYS 2050 HD3 0.12 0.01 0.03 -0.04 1.68 1.80 2f8yB1 LYS 2050 HE2 0.15 0.00 -0.02 -0.04 2.99 3.09 2f8yB1 LYS 2050 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 2f8yB1 ASN 2051 H 0.01 0.25 -0.71 -0.55 8.53 7.54 2f8yB1 ASN 2051 HA 0.03 0.20 0.95 -0.75 4.76 5.19 2f8yB1 ASN 2051 HB2 0.02 0.05 0.13 -0.04 2.88 3.03 2f8yB1 ASN 2051 HB3 0.03 -0.06 0.21 -0.04 2.79 2.92 2f8yB1 ASN 2051 HD21 0.02 -0.10 -0.07 -0.04 7.03 6.84 2f8yB1 ASN 2051 HD22 0.02 0.49 0.02 -0.04 7.74 8.22 2f8yB1 GLY 2052 H 0.03 0.38 -0.26 -0.55 8.43 8.04 2f8yB1 GLY 2052 HA2 0.03 0.02 0.28 -0.51 4.01 3.82 2f8yB1 GLY 2052 HA3 0.02 0.06 0.51 -0.51 4.01 4.09 2f8yB1 ALA 2053 H 0.00 0.52 -0.08 -0.55 8.40 8.30 2f8yB1 ALA 2053 HA 0.02 -0.03 0.30 -0.75 4.34 3.87 2f8yB1 ALA 2053 HB3 -0.01 -0.03 -0.20 -0.04 1.41 1.12 2f8yB1 ASN 2054 H 0.02 0.10 0.12 -0.55 8.53 8.22 2f8yB1 ASN 2054 HA 0.01 0.13 0.56 -0.75 4.76 4.70 2f8yB1 ASN 2054 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 2f8yB1 ASN 2054 HB3 0.02 -0.03 0.23 -0.04 2.79 2.97 2f8yB1 ASN 2054 HD21 0.02 0.05 -0.11 -0.04 7.03 6.95 2f8yB1 ASN 2054 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 2f8yB1 LYS 2055 H -0.00 0.32 0.22 -0.55 8.42 8.41 2f8yB1 LYS 2055 HA -0.07 0.02 0.32 -0.75 4.32 3.84 2f8yB1 LYS 2055 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 2f8yB1 LYS 2055 HB3 -0.02 0.11 0.10 -0.04 1.79 1.95 2f8yB1 LYS 2055 HG2 0.02 -0.10 0.12 -0.04 1.46 1.47 2f8yB1 LYS 2055 HG3 0.02 -0.08 -0.12 -0.04 1.46 1.25 2f8yB1 LYS 2055 HD2 0.10 0.07 -0.19 -0.04 1.69 1.62 2f8yB1 LYS 2055 HD3 0.09 0.02 0.03 -0.04 1.68 1.78 2f8yB1 LYS 2055 HE2 0.06 -0.12 0.02 -0.04 2.99 2.90 2f8yB1 LYS 2055 HE3 0.08 0.03 -0.04 -0.04 2.99 3.02 2f8yB1 ASP 2056 H -0.01 0.08 -0.25 -0.55 8.40 7.68 2f8yB1 ASP 2056 HA -0.03 0.18 0.90 -0.75 4.63 4.93 2f8yB1 ASP 2056 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 2f8yB1 ASP 2056 HB3 0.01 0.03 0.17 -0.04 2.70 2.86 2f8yB1 MET 2057 H -0.02 0.30 -0.31 -0.55 8.47 7.89 2f8yB1 MET 2057 HA 0.04 0.02 0.37 -0.75 4.52 4.20 2f8yB1 MET 2057 HB2 0.05 -0.02 0.14 -0.04 2.15 2.28 2f8yB1 MET 2057 HB3 0.16 -0.08 0.05 -0.04 2.03 2.12 2f8yB1 MET 2057 HG2 0.11 0.19 -0.11 -0.04 2.63 2.78 2f8yB1 MET 2057 HG3 0.06 -0.02 0.05 -0.04 2.56 2.62 2f8yB1 MET 2057 HE3 0.06 0.02 0.07 -0.04 2.10 2.21 2f8yB1 GLN 2058 H 0.05 0.14 0.18 -0.55 8.47 8.29 2f8yB1 GLN 2058 HA 0.11 0.27 0.58 -0.75 4.36 4.57 2f8yB1 GLN 2058 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 2f8yB1 GLN 2058 HB3 -0.03 -0.07 -0.13 -0.04 2.02 1.75 2f8yB1 GLN 2058 HG2 -0.02 0.03 -0.40 -0.04 2.40 1.98 2f8yB1 GLN 2058 HG3 0.01 0.09 -0.19 -0.04 2.39 2.26 2f8yB1 GLN 2058 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.88 2f8yB1 GLN 2058 HE22 -0.06 0.43 0.01 -0.04 7.69 8.03 2f8yB1 ASN 2059 H -0.05 0.35 0.14 -0.55 8.53 8.42 2f8yB1 ASN 2059 HA -0.18 0.35 0.69 -0.75 4.76 4.86 2f8yB1 ASN 2059 HB2 -0.25 0.14 0.04 -0.04 2.88 2.76 2f8yB1 ASN 2059 HB3 -0.64 0.02 -0.16 -0.04 2.79 1.96 2f8yB1 ASN 2059 HD21 -0.16 -0.01 -0.06 -0.04 7.03 6.76 2f8yB1 ASN 2059 HD22 -0.30 -0.01 -0.09 -0.04 7.74 7.29 2f8yB1 ASN 2060 H -0.13 0.63 0.28 -0.55 8.53 8.77 2f8yB1 ASN 2060 HA -0.07 0.13 0.42 -0.75 4.76 4.48 2f8yB1 ASN 2060 HB2 -0.09 0.02 0.12 -0.04 2.88 2.89 2f8yB1 ASN 2060 HB3 -0.07 0.00 0.06 -0.04 2.79 2.75 2f8yB1 ASN 2060 HD21 -0.02 0.13 -0.02 -0.04 7.03 7.08 2f8yB1 ASN 2060 HD22 -0.03 -0.04 0.07 -0.04 7.74 7.70 2f8yB1 ARG 2061 H -0.18 0.05 -0.26 -0.55 8.46 7.52 2f8yB1 ARG 2061 HA -0.35 0.24 0.72 -0.75 4.34 4.21 2f8yB1 ARG 2061 HB2 -0.28 -0.06 0.03 -0.04 1.90 1.56 2f8yB1 ARG 2061 HB3 -0.64 -0.03 0.17 -0.04 1.80 1.25 2f8yB1 ARG 2061 HG2 -0.28 0.09 -0.07 -0.04 1.67 1.36 2f8yB1 ARG 2061 HG3 -0.19 -0.02 -0.01 -0.04 1.67 1.41 2f8yB1 ARG 2061 HD2 -0.37 0.01 0.01 -0.04 3.22 2.83 2f8yB1 ARG 2061 HD3 -0.13 0.03 -0.01 -0.04 3.22 3.07 2f8yB1 GLU 2062 H -0.13 0.53 -0.62 -0.55 8.60 7.83 2f8yB1 GLU 2062 HA -0.08 0.15 0.19 -0.75 4.29 3.79 2f8yB1 GLU 2062 HB2 -0.08 -0.03 -0.19 -0.04 2.09 1.75 2f8yB1 GLU 2062 HB3 -0.08 0.17 0.17 -0.04 1.99 2.21 2f8yB1 GLU 2062 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.25 2f8yB1 GLU 2062 HG3 -0.05 0.05 -0.19 -0.04 2.34 2.11 2f8yB1 GLU 2063 H -0.17 -0.07 -0.33 -0.55 8.60 7.47 2f8yB1 GLU 2063 HA -0.38 0.18 0.63 -0.75 4.29 3.97 2f8yB1 GLU 2063 HB2 -0.07 -0.08 -0.02 -0.04 2.09 1.88 2f8yB1 GLU 2063 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 2f8yB1 GLU 2063 HG2 -0.71 0.04 -0.11 -0.04 2.34 1.52 2f8yB1 GLU 2063 HG3 -0.31 -0.05 -0.28 -0.04 2.34 1.66 2f8yB1 THR 2064 H 0.04 0.12 0.13 -0.55 8.28 8.02 2f8yB1 THR 2064 HA 0.06 0.61 0.72 -0.75 4.39 5.03 2f8yB1 THR 2064 HB -0.04 0.09 0.12 -0.04 4.32 4.45 2f8yB1 THR 2064 HG23 0.01 0.08 -0.12 -0.04 1.22 1.15 2f8yB1 PRO 2065 HA -0.22 0.03 0.42 -0.51 4.44 4.16 2f8yB1 PRO 2065 HB2 -0.18 0.08 0.03 -0.04 2.28 2.18 2f8yB1 PRO 2065 HB3 -0.22 0.06 -0.10 -0.04 2.02 1.72 2f8yB1 PRO 2065 HG2 -0.32 0.12 -0.01 -0.04 2.03 1.78 2f8yB1 PRO 2065 HG3 -0.99 -0.13 -0.07 -0.04 2.03 0.80 2f8yB1 PRO 2065 HD2 -0.19 0.31 0.21 -0.04 3.68 3.97 2f8yB1 PRO 2065 HD3 -0.46 0.54 0.19 -0.04 3.65 3.87 2f8yB1 LEU 2066 H -0.07 0.25 -0.20 -0.55 8.37 7.80 2f8yB1 LEU 2066 HA -0.08 0.07 0.34 -0.75 4.35 3.92 2f8yB1 LEU 2066 HB2 -0.07 0.05 -0.01 -0.04 1.64 1.57 2f8yB1 LEU 2066 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 2f8yB1 LEU 2066 HG -0.06 -0.05 -0.23 -0.04 1.64 1.27 2f8yB1 LEU 2066 HD13 -0.13 -0.01 0.00 -0.04 0.93 0.75 2f8yB1 LEU 2066 HD23 -0.06 0.04 -0.20 -0.04 0.89 0.63 2f8yB1 PHE 2067 H 0.13 0.11 -0.31 -0.55 8.34 7.72 2f8yB1 PHE 2067 HA -0.03 0.02 0.40 -0.75 4.62 4.25 2f8yB1 PHE 2067 HB2 -0.02 0.07 0.13 -0.04 3.15 3.29 2f8yB1 PHE 2067 HB3 -0.02 0.10 0.12 -0.04 3.06 3.21 2f8yB1 PHE 2067 HD2 -0.02 0.05 -0.23 -0.04 7.28 7.05 2f8yB1 PHE 2067 HE2 0.01 0.02 -0.21 -0.04 7.38 7.15 2f8yB1 PHE 2067 HZ 0.03 0.00 -0.07 -0.04 7.32 7.24 2f8yB1 LEU 2068 H 0.11 0.48 -0.23 -0.55 8.37 8.19 2f8yB1 LEU 2068 HA 0.02 0.02 0.35 -0.75 4.35 3.99 2f8yB1 LEU 2068 HB2 -0.04 0.12 0.06 -0.04 1.64 1.75 2f8yB1 LEU 2068 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 2f8yB1 LEU 2068 HG 0.13 0.12 -0.14 -0.04 1.64 1.71 2f8yB1 LEU 2068 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 2f8yB1 LEU 2068 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2f8yB1 ALA 2069 H -0.07 0.52 -0.23 -0.55 8.40 8.07 2f8yB1 ALA 2069 HA -0.09 0.21 0.36 -0.75 4.34 4.07 2f8yB1 ALA 2069 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 2f8yB1 ALA 2070 H -0.15 0.55 -0.22 -0.55 8.40 8.04 2f8yB1 ALA 2070 HA -0.13 -0.05 0.37 -0.75 4.34 3.77 2f8yB1 ALA 2070 HB3 -0.20 0.03 0.07 -0.04 1.41 1.28 2f8yB1 ARG 2071 H -0.24 0.45 -0.20 -0.55 8.46 7.91 2f8yB1 ARG 2071 HA -0.11 0.05 0.34 -0.75 4.34 3.88 2f8yB1 ARG 2071 HB2 -0.34 -0.02 0.05 -0.04 1.90 1.54 2f8yB1 ARG 2071 HB3 -0.10 0.06 0.14 -0.04 1.80 1.86 2f8yB1 ARG 2071 HG2 -0.00 0.05 -0.20 -0.04 1.67 1.48 2f8yB1 ARG 2071 HG3 -0.03 -0.02 -0.00 -0.04 1.67 1.58 2f8yB1 ARG 2071 HD2 0.16 -0.06 -0.06 -0.04 3.22 3.21 2f8yB1 ARG 2071 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2f8yB1 GLU 2072 H -0.11 0.55 -0.10 -0.55 8.60 8.39 2f8yB1 GLU 2072 HA -0.01 0.12 0.61 -0.75 4.29 4.25 2f8yB1 GLU 2072 HB2 -0.08 0.04 0.11 -0.04 2.09 2.12 2f8yB1 GLU 2072 HB3 -0.04 0.01 0.16 -0.04 1.99 2.08 2f8yB1 GLU 2072 HG2 -0.06 0.05 0.08 -0.04 2.34 2.38 2f8yB1 GLU 2072 HG3 -0.03 0.00 0.09 -0.04 2.34 2.36 2f8yB1 GLY 2073 H -0.37 0.24 -0.43 -0.55 8.43 7.33 2f8yB1 GLY 2073 HA2 -0.61 -0.06 0.28 -0.51 4.01 3.11 2f8yB1 GLY 2073 HA3 -0.81 0.09 0.50 -0.51 4.01 3.28 2f8yB1 SER 2074 H -0.16 0.64 0.02 -0.55 8.46 8.42 2f8yB1 SER 2074 HA -0.04 0.15 0.66 -0.75 4.49 4.50 2f8yB1 SER 2074 HB2 -0.08 -0.07 0.27 -0.04 3.95 4.03 2f8yB1 SER 2074 HB3 -0.04 -0.22 0.15 -0.04 3.93 3.78 2f8yB1 TYR 2075 H 0.08 0.45 -0.10 -0.55 8.29 8.17 2f8yB1 TYR 2075 HA -0.06 0.06 0.25 -0.75 4.56 4.05 2f8yB1 TYR 2075 HB2 -0.04 0.06 0.04 -0.04 3.06 3.07 2f8yB1 TYR 2075 HB3 -0.03 -0.04 0.13 -0.04 2.98 3.00 2f8yB1 TYR 2075 HD2 -0.01 -0.06 -0.28 -0.04 7.15 6.77 2f8yB1 TYR 2075 HE2 0.02 0.08 -0.08 -0.04 6.85 6.83 2f8yB1 GLU 2076 H 0.19 0.18 -0.03 -0.55 8.60 8.40 2f8yB1 GLU 2076 HA 0.11 0.09 0.38 -0.75 4.29 4.12 2f8yB1 GLU 2076 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 2f8yB1 GLU 2076 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 2f8yB1 GLU 2076 HG2 0.06 0.04 0.05 -0.04 2.34 2.46 2f8yB1 GLU 2076 HG3 0.18 0.02 0.05 -0.04 2.34 2.55 2f8yB1 THR 2077 H -0.02 0.17 -0.34 -0.55 8.28 7.55 2f8yB1 THR 2077 HA -0.05 0.06 0.48 -0.75 4.39 4.12 2f8yB1 THR 2077 HB -0.05 0.17 0.03 -0.04 4.32 4.43 2f8yB1 THR 2077 HG23 -0.05 -0.00 -0.21 -0.04 1.22 0.91 2f8yB1 ALA 2078 H -0.13 0.55 -0.12 -0.55 8.40 8.16 2f8yB1 ALA 2078 HA -0.15 -0.01 0.43 -0.75 4.34 3.85 2f8yB1 ALA 2078 HB3 -0.20 0.03 -0.00 -0.04 1.41 1.20 2f8yB1 LYS 2079 H -0.25 0.50 -0.21 -0.55 8.42 7.91 2f8yB1 LYS 2079 HA -0.31 0.06 0.35 -0.75 4.32 3.67 2f8yB1 LYS 2079 HB2 -0.34 0.02 0.05 -0.04 1.87 1.56 2f8yB1 LYS 2079 HB3 -0.10 0.14 0.10 -0.04 1.79 1.89 2f8yB1 LYS 2079 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.25 2f8yB1 LYS 2079 HG3 0.04 0.00 -0.00 -0.04 1.46 1.46 2f8yB1 LYS 2079 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2f8yB1 LYS 2079 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 2f8yB1 LYS 2079 HE2 0.12 0.03 -0.04 -0.04 2.99 3.05 2f8yB1 LYS 2079 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.01 2f8yB1 VAL 2080 H -0.08 0.32 -0.23 -0.55 8.24 7.70 2f8yB1 VAL 2080 HA 0.03 0.05 0.34 -0.75 4.13 3.79 2f8yB1 VAL 2080 HB -0.06 0.11 0.11 -0.04 2.12 2.24 2f8yB1 VAL 2080 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 2f8yB1 VAL 2080 HG23 -0.00 0.05 0.04 -0.04 0.95 0.99 2f8yB1 LEU 2081 H -0.11 0.47 -0.26 -0.55 8.37 7.93 2f8yB1 LEU 2081 HA -0.07 0.03 0.36 -0.75 4.35 3.92 2f8yB1 LEU 2081 HB2 -0.13 0.13 0.13 -0.04 1.64 1.72 2f8yB1 LEU 2081 HB3 -0.10 -0.07 -0.03 -0.04 1.64 1.40 2f8yB1 LEU 2081 HG -0.11 0.11 0.00 -0.04 1.64 1.60 2f8yB1 LEU 2081 HD13 -0.11 -0.05 -0.23 -0.04 0.93 0.51 2f8yB1 LEU 2081 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.70 2f8yB1 LEU 2082 H -0.24 0.63 -0.15 -0.55 8.37 8.06 2f8yB1 LEU 2082 HA -0.27 0.01 0.47 -0.75 4.35 3.80 2f8yB1 LEU 2082 HB2 -0.74 0.08 0.13 -0.04 1.64 1.07 2f8yB1 LEU 2082 HB3 -1.29 0.00 0.01 -0.04 1.64 0.33 2f8yB1 LEU 2082 HG -0.34 0.13 0.01 -0.04 1.64 1.40 2f8yB1 LEU 2082 HD13 -0.58 -0.02 -0.17 -0.04 0.93 0.12 2f8yB1 LEU 2082 HD23 -0.27 -0.01 -0.02 -0.04 0.89 0.55 2f8yB1 ASP 2083 H -0.15 0.58 -0.19 -0.55 8.40 8.10 2f8yB1 ASP 2083 HA -0.20 0.05 0.49 -0.75 4.63 4.21 2f8yB1 ASP 2083 HB2 0.00 0.09 0.13 -0.04 2.71 2.90 2f8yB1 ASP 2083 HB3 -0.09 -0.05 0.03 -0.04 2.70 2.54 2f8yB1 HIS 2084 H 0.02 0.28 -0.53 -0.55 8.41 7.64 2f8yB1 HIS 2084 HA 0.06 0.12 0.68 -0.75 4.63 4.73 2f8yB1 HIS 2084 HB2 -0.04 0.05 0.10 -0.04 3.26 3.34 2f8yB1 HIS 2084 HB3 0.03 -0.07 0.13 -0.04 3.20 3.24 2f8yB1 HIS 2084 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 2f8yB1 HIS 2084 HE1 -0.00 -0.06 -0.05 -0.04 7.75 7.59 2f8yB1 PHE 2085 H -0.34 0.33 -0.64 -0.55 8.34 7.14 2f8yB1 PHE 2085 HA 0.01 0.12 0.30 -0.75 4.62 4.30 2f8yB1 PHE 2085 HB2 0.02 0.14 -0.08 -0.04 3.15 3.18 2f8yB1 PHE 2085 HB3 0.02 -0.09 0.15 -0.04 3.06 3.10 2f8yB1 PHE 2085 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 2f8yB1 PHE 2085 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 2f8yB1 PHE 2085 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 2f8yB1 ALA 2086 H -0.01 0.40 -0.03 -0.55 8.40 8.21 2f8yB1 ALA 2086 HA 0.04 -0.00 0.39 -0.75 4.34 4.01 2f8yB1 ALA 2086 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.22 2f8yB1 ASN 2087 H 0.02 0.09 0.11 -0.55 8.53 8.21 2f8yB1 ASN 2087 HA 0.04 0.11 0.47 -0.75 4.76 4.62 2f8yB1 ASN 2087 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 2f8yB1 ASN 2087 HB3 0.02 -0.02 0.20 -0.04 2.79 2.94 2f8yB1 ASN 2087 HD21 0.02 0.03 -0.01 -0.04 7.03 7.02 2f8yB1 ASN 2087 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 2f8yB1 ARG 2088 H 0.02 0.26 0.21 -0.55 8.46 8.40 2f8yB1 ARG 2088 HA 0.00 0.08 0.49 -0.75 4.34 4.15 2f8yB1 ARG 2088 HB2 0.01 0.03 0.05 -0.04 1.90 1.96 2f8yB1 ARG 2088 HB3 -0.00 -0.07 0.10 -0.04 1.80 1.79 2f8yB1 ARG 2088 HG2 -0.07 -0.06 -0.03 -0.04 1.67 1.47 2f8yB1 ARG 2088 HG3 -0.02 0.16 0.08 -0.04 1.67 1.85 2f8yB1 ARG 2088 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 2f8yB1 ARG 2088 HD3 -0.06 0.07 0.04 -0.04 3.22 3.22 2f8yB1 ASP 2089 H 0.02 0.04 -0.25 -0.55 8.40 7.67 2f8yB1 ASP 2089 HA 0.03 0.18 0.74 -0.75 4.63 4.83 2f8yB1 ASP 2089 HB2 0.02 0.01 -0.01 -0.04 2.71 2.69 2f8yB1 ASP 2089 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 2f8yB1 ILE 2090 H 0.03 0.17 -0.30 -0.55 8.25 7.60 2f8yB1 ILE 2090 HA 0.01 0.06 0.56 -0.75 4.18 4.06 2f8yB1 ILE 2090 HB 0.02 -0.02 0.14 -0.04 1.89 1.98 2f8yB1 ILE 2090 HG12 0.01 0.03 0.00 -0.04 1.49 1.49 2f8yB1 ILE 2090 HG13 0.02 -0.15 0.01 -0.04 1.21 1.05 2f8yB1 ILE 2090 HG23 -0.01 0.05 -0.09 -0.04 0.93 0.84 2f8yB1 ILE 2090 HD13 0.01 0.01 0.07 -0.04 0.88 0.93 2f8yB1 THR 2091 H 0.01 0.12 0.19 -0.55 8.28 8.05 2f8yB1 THR 2091 HA 0.05 0.22 0.68 -0.75 4.39 4.58 2f8yB1 THR 2091 HB 0.02 -0.22 -0.30 -0.04 4.32 3.78 2f8yB1 THR 2091 HG23 0.04 0.04 -0.28 -0.04 1.22 0.98 2f8yB1 ASP 2092 H -0.14 0.28 0.19 -0.55 8.40 8.19 2f8yB1 ASP 2092 HA -0.26 0.44 0.47 -0.75 4.63 4.52 2f8yB1 ASP 2092 HB2 -0.42 0.11 0.11 -0.04 2.71 2.47 2f8yB1 ASP 2092 HB3 -1.42 0.00 0.04 -0.04 2.70 1.29 2f8yB1 HIS 2093 H 0.10 0.49 0.19 -0.55 8.41 8.65 2f8yB1 HIS 2093 HA -0.07 0.12 0.36 -0.75 4.63 4.30 2f8yB1 HIS 2093 HB2 -0.05 0.01 0.10 -0.04 3.26 3.29 2f8yB1 HIS 2093 HB3 -0.07 0.04 0.02 -0.04 3.20 3.15 2f8yB1 HIS 2093 HD2 -0.12 -0.20 0.09 -0.04 6.97 6.69 2f8yB1 HIS 2093 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2f8yB1 MET 2094 H -0.00 -0.04 -0.52 -0.55 8.47 7.37 2f8yB1 MET 2094 HA -0.17 0.26 0.79 -0.75 4.52 4.65 2f8yB1 MET 2094 HB2 -0.04 -0.08 -0.00 -0.04 2.15 1.98 2f8yB1 MET 2094 HB3 -0.09 0.05 0.12 -0.04 2.03 2.07 2f8yB1 MET 2094 HG2 -0.94 -0.08 -0.14 -0.04 2.63 1.43 2f8yB1 MET 2094 HG3 -0.19 0.02 -0.03 -0.04 2.56 2.32 2f8yB1 MET 2094 HE3 -0.68 -0.05 -0.28 -0.04 2.10 1.05 2f8yB1 ASP 2095 H -0.02 0.52 -0.34 -0.55 8.40 8.01 2f8yB1 ASP 2095 HA 0.00 0.08 0.22 -0.75 4.63 4.18 2f8yB1 ASP 2095 HB2 -0.01 0.18 -0.00 -0.04 2.71 2.85 2f8yB1 ASP 2095 HB3 0.00 -0.04 0.15 -0.04 2.70 2.78 2f8yB1 ARG 2096 H 0.04 -0.08 -0.39 -0.55 8.46 7.48 2f8yB1 ARG 2096 HA 0.09 0.17 0.75 -0.75 4.34 4.60 2f8yB1 ARG 2096 HB2 0.26 -0.12 0.01 -0.04 1.90 2.01 2f8yB1 ARG 2096 HB3 0.26 0.01 -0.08 -0.04 1.80 1.96 2f8yB1 ARG 2096 HG2 0.08 0.03 -0.07 -0.04 1.67 1.67 2f8yB1 ARG 2096 HG3 0.06 0.17 -0.20 -0.04 1.67 1.66 2f8yB1 ARG 2096 HD2 0.14 -0.02 -0.09 -0.04 3.22 3.21 2f8yB1 ARG 2096 HD3 0.07 0.06 -0.06 -0.04 3.22 3.25 2f8yB1 LEU 2097 H 0.10 0.12 0.18 -0.55 8.37 8.22 2f8yB1 LEU 2097 HA 0.15 0.31 0.53 -0.75 4.35 4.59 2f8yB1 LEU 2097 HB2 0.05 -0.18 0.13 -0.04 1.64 1.61 2f8yB1 LEU 2097 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 2f8yB1 LEU 2097 HG 0.05 0.04 -0.03 -0.04 1.64 1.67 2f8yB1 LEU 2097 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 2f8yB1 LEU 2097 HD23 0.05 0.08 -0.05 -0.04 0.89 0.92 2f8yB1 PRO 2098 HA -0.26 0.06 0.39 -0.51 4.44 4.12 2f8yB1 PRO 2098 HB2 -0.03 0.05 0.01 -0.04 2.28 2.27 2f8yB1 PRO 2098 HB3 -0.07 0.06 -0.10 -0.04 2.02 1.88 2f8yB1 PRO 2098 HG2 0.05 0.08 0.02 -0.04 2.03 2.13 2f8yB1 PRO 2098 HG3 0.20 -0.06 0.01 -0.04 2.03 2.14 2f8yB1 PRO 2098 HD2 0.06 0.42 0.24 -0.04 3.68 4.37 2f8yB1 PRO 2098 HD3 0.17 0.32 0.12 -0.04 3.65 4.21 2f8yB1 ARG 2099 H 0.00 0.19 -0.31 -0.55 8.46 7.80 2f8yB1 ARG 2099 HA -0.02 0.08 0.34 -0.75 4.34 3.99 2f8yB1 ARG 2099 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 2f8yB1 ARG 2099 HB3 0.01 -0.02 0.00 -0.04 1.80 1.76 2f8yB1 ARG 2099 HG2 0.01 -0.01 -0.17 -0.04 1.67 1.46 2f8yB1 ARG 2099 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 2f8yB1 ARG 2099 HD2 0.02 0.04 -0.05 -0.04 3.22 3.19 2f8yB1 ARG 2099 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 2f8yB1 ASP 2100 H 0.02 0.10 -0.25 -0.55 8.40 7.73 2f8yB1 ASP 2100 HA 0.01 0.09 0.44 -0.75 4.63 4.41 2f8yB1 ASP 2100 HB2 0.07 0.03 0.17 -0.04 2.71 2.93 2f8yB1 ASP 2100 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 2f8yB1 ILE 2101 H -0.07 0.51 -0.14 -0.55 8.25 8.00 2f8yB1 ILE 2101 HA -0.05 0.04 0.39 -0.75 4.18 3.81 2f8yB1 ILE 2101 HB -0.28 -0.05 -0.01 -0.04 1.89 1.51 2f8yB1 ILE 2101 HG12 -0.32 -0.02 -0.04 -0.04 1.49 1.06 2f8yB1 ILE 2101 HG13 -0.15 0.07 -0.03 -0.04 1.21 1.06 2f8yB1 ILE 2101 HG23 -0.71 0.06 -0.16 -0.04 0.93 0.08 2f8yB1 ILE 2101 HD13 0.05 -0.01 0.00 -0.04 0.88 0.89 2f8yB1 ALA 2102 H -0.10 0.34 -0.43 -0.55 8.40 7.67 2f8yB1 ALA 2102 HA 0.03 0.24 0.44 -0.75 4.34 4.29 2f8yB1 ALA 2102 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2f8yB1 GLN 2103 H -0.03 0.44 -0.19 -0.55 8.47 8.15 2f8yB1 GLN 2103 HA -0.02 -0.02 0.42 -0.75 4.36 3.99 2f8yB1 GLN 2103 HB2 -0.00 0.11 0.19 -0.04 2.15 2.41 2f8yB1 GLN 2103 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 2f8yB1 GLN 2103 HG2 0.03 -0.08 0.01 -0.04 2.40 2.32 2f8yB1 GLN 2103 HG3 0.01 0.24 0.07 -0.04 2.39 2.67 2f8yB1 GLN 2103 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 2f8yB1 GLN 2103 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 2f8yB1 GLU 2104 H -0.04 0.54 -0.10 -0.55 8.60 8.46 2f8yB1 GLU 2104 HA -0.03 0.02 0.43 -0.75 4.29 3.96 2f8yB1 GLU 2104 HB2 -0.03 0.04 0.16 -0.04 2.09 2.21 2f8yB1 GLU 2104 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.89 2f8yB1 GLU 2104 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2f8yB1 GLU 2104 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 2f8yB1 ARG 2105 H -0.12 0.41 -0.31 -0.55 8.46 7.89 2f8yB1 ARG 2105 HA -0.15 0.12 0.69 -0.75 4.34 4.23 2f8yB1 ARG 2105 HB2 -0.20 0.09 0.15 -0.04 1.90 1.89 2f8yB1 ARG 2105 HB3 -0.26 -0.02 0.19 -0.04 1.80 1.66 2f8yB1 ARG 2105 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.50 2f8yB1 ARG 2105 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 2f8yB1 ARG 2105 HD2 -0.01 -0.17 0.03 -0.04 3.22 3.03 2f8yB1 ARG 2105 HD3 0.01 0.09 0.15 -0.04 3.22 3.44 2f8yB1 MET 2106 H -0.20 0.26 -0.67 -0.55 8.47 7.32 2f8yB1 MET 2106 HA -0.36 0.03 0.29 -0.75 4.52 3.74 2f8yB1 MET 2106 HB2 -0.23 0.18 -0.12 -0.04 2.15 1.93 2f8yB1 MET 2106 HB3 -0.26 -0.12 0.24 -0.04 2.03 1.84 2f8yB1 MET 2106 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 2f8yB1 MET 2106 HG3 -0.09 0.13 -0.17 -0.04 2.56 2.39 2f8yB1 MET 2106 HE3 -0.05 0.02 -0.04 -0.04 2.10 1.99 2f8yB1 HIS 2107 H -0.28 0.76 -0.05 -0.55 8.41 8.30 2f8yB1 HIS 2107 HA -0.17 0.13 0.78 -0.75 4.63 4.61 2f8yB1 HIS 2107 HB2 -0.09 0.03 0.25 -0.04 3.26 3.41 2f8yB1 HIS 2107 HB3 -0.05 -0.20 0.16 -0.04 3.20 3.06 2f8yB1 HIS 2107 HD2 -0.10 0.20 0.06 -0.04 6.97 7.09 2f8yB1 HIS 2107 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.58 2f8yB1 HIS 2108 H -0.46 0.44 -0.10 -0.55 8.41 7.75 2f8yB1 HIS 2108 HA 0.03 0.07 0.33 -0.75 4.63 4.32 2f8yB1 HIS 2108 HB2 0.02 -0.01 0.06 -0.04 3.26 3.30 2f8yB1 HIS 2108 HB3 0.02 0.02 0.02 -0.04 3.20 3.21 2f8yB1 HIS 2108 HD2 0.00 -0.02 0.08 -0.04 6.97 6.99 2f8yB1 HIS 2108 HE1 -0.02 0.04 0.02 -0.04 7.75 7.74 2f8yB1 ASP 2109 H 0.12 0.17 -0.09 -0.55 8.40 8.05 2f8yB1 ASP 2109 HA 0.12 0.11 0.41 -0.75 4.63 4.51 2f8yB1 ASP 2109 HB2 0.09 -0.00 0.05 -0.04 2.71 2.81 2f8yB1 ASP 2109 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 2f8yB1 ILE 2110 H 0.13 0.18 -0.38 -0.55 8.25 7.63 2f8yB1 ILE 2110 HA 0.08 0.03 0.38 -0.75 4.18 3.92 2f8yB1 ILE 2110 HB 0.05 0.26 0.13 -0.04 1.89 2.29 2f8yB1 ILE 2110 HG12 0.07 -0.09 -0.02 -0.04 1.49 1.41 2f8yB1 ILE 2110 HG13 -0.08 0.12 -0.00 -0.04 1.21 1.20 2f8yB1 ILE 2110 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2f8yB1 ILE 2110 HD13 0.01 -0.02 -0.24 -0.04 0.88 0.59 2f8yB1 VAL 2111 H 0.07 0.46 -0.09 -0.55 8.24 8.13 2f8yB1 VAL 2111 HA 0.03 -0.01 0.37 -0.75 4.13 3.76 2f8yB1 VAL 2111 HB 0.09 0.09 0.09 -0.04 2.12 2.35 2f8yB1 VAL 2111 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.88 2f8yB1 VAL 2111 HG23 0.03 0.07 -0.09 -0.04 0.95 0.92 2f8yB1 ARG 2112 H 0.10 0.52 -0.28 -0.55 8.46 8.24 2f8yB1 ARG 2112 HA 0.07 0.02 0.35 -0.75 4.34 4.02 2f8yB1 ARG 2112 HB2 0.10 0.15 0.16 -0.04 1.90 2.26 2f8yB1 ARG 2112 HB3 0.13 0.08 0.06 -0.04 1.80 2.02 2f8yB1 ARG 2112 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.64 2f8yB1 ARG 2112 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 2f8yB1 ARG 2112 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2f8yB1 ARG 2112 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.21 2f8yB1 LEU 2113 H 0.13 0.51 -0.15 -0.55 8.37 8.31 2f8yB1 LEU 2113 HA 0.14 0.00 0.37 -0.75 4.35 4.10 2f8yB1 LEU 2113 HB2 0.06 -0.01 0.09 -0.04 1.64 1.75 2f8yB1 LEU 2113 HB3 -0.05 0.09 0.19 -0.04 1.64 1.83 2f8yB1 LEU 2113 HG -0.16 0.04 -0.34 -0.04 1.64 1.14 2f8yB1 LEU 2113 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 2f8yB1 LEU 2113 HD23 -0.65 -0.04 -0.13 -0.04 0.89 0.04 2f8yB1 LEU 2114 H 0.01 0.71 -0.09 -0.55 8.37 8.45 2f8yB1 LEU 2114 HA -0.03 -0.01 0.35 -0.75 4.35 3.90 2f8yB1 LEU 2114 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 2f8yB1 LEU 2114 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 2f8yB1 LEU 2114 HG -0.06 0.09 -0.03 -0.04 1.64 1.60 2f8yB1 LEU 2114 HD13 -0.04 -0.04 -0.20 -0.04 0.93 0.61 2f8yB1 LEU 2114 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 2f8yB1 ASP 2115 H 0.05 0.55 -0.16 -0.55 8.40 8.29 2f8yB1 ASP 2115 HA 0.05 -0.01 0.36 -0.75 4.63 4.27 2f8yB1 ASP 2115 HB2 0.05 0.11 0.10 -0.04 2.71 2.93 2f8yB1 ASP 2115 HB3 0.04 -0.06 0.02 -0.04 2.70 2.65 2f8yB1 GLU 2116 H 0.10 0.43 -0.32 -0.55 8.60 8.26 2f8yB1 GLU 2116 HA 0.02 -0.05 0.35 -0.75 4.29 3.85 2f8yB1 GLU 2116 HB2 0.17 0.29 0.18 -0.04 2.09 2.69 2f8yB1 GLU 2116 HB3 -0.05 -0.10 -0.02 -0.04 1.99 1.78 2f8yB1 GLU 2116 HG2 0.02 -0.08 0.01 -0.04 2.34 2.26 2f8yB1 GLU 2116 HG3 0.07 0.26 0.02 -0.04 2.34 2.64 2f8yB1 TYR 2117 H 0.31 0.41 -0.36 -0.55 8.29 8.10 2f8yB1 TYR 2117 HA -0.02 0.11 0.47 -0.75 4.56 4.36 2f8yB1 TYR 2117 HB2 -0.04 0.11 0.09 -0.04 3.06 3.18 2f8yB1 TYR 2117 HB3 -0.04 -0.04 0.06 -0.04 2.98 2.92 2f8yB1 TYR 2117 HD2 -0.10 0.17 -0.02 -0.04 7.15 7.16 2f8yB1 TYR 2117 HE2 -0.13 -0.03 -0.12 -0.04 6.85 6.53