============================================================================= 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 -3.982 8.868 -13.074 -99.200 -91.000 PHE 42 1.000 -18.765 -0.929 -4.899 -99.200 -91.000 TYR 45 0.840 -15.999 7.282 -3.982 -99.200 -91.000 TYR 85 0.840 -2.133 2.092 2.273 -99.200 -91.000 HIS 107 0.900 -14.040 -8.207 1.510 -99.200 -91.000 HIS 110 0.900 -10.309 -6.459 8.003 -99.200 -91.000 HIS 117 0.900 -1.744 -3.398 10.056 -99.200 -91.000 TYR 137 0.840 17.072 -13.599 7.429 -99.200 -91.000 HIS 155 0.900 -6.938 -11.874 -0.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvpA17 GLY 1809 HA2 -0.05 -0.12 0.19 -0.51 4.01 3.52 2kvpA17 GLY 1809 HA3 -0.08 0.05 0.09 -0.51 4.01 3.57 2kvpA17 ILE 1810 H -0.03 0.10 0.06 -0.55 8.25 7.83 2kvpA17 ILE 1810 HA -0.02 0.14 0.55 -0.75 4.18 4.10 2kvpA17 ILE 1810 HB -0.02 -0.03 0.05 -0.04 1.89 1.84 2kvpA17 ILE 1810 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.46 2kvpA17 ILE 1810 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 2kvpA17 ILE 1810 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2kvpA17 ILE 1810 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 2kvpA17 ASP 1811 H -0.05 0.03 -0.21 -0.55 8.40 7.62 2kvpA17 ASP 1811 HA -0.03 0.21 0.81 -0.75 4.63 4.86 2kvpA17 ASP 1811 HB2 -0.03 -0.00 -0.03 -0.04 2.71 2.61 2kvpA17 ASP 1811 HB3 -0.05 -0.00 0.11 -0.04 2.70 2.72 2kvpA17 PRO 1812 HA -0.30 0.12 0.26 -0.51 4.44 4.02 2kvpA17 PRO 1812 HB2 0.08 -0.09 0.07 -0.04 2.28 2.30 2kvpA17 PRO 1812 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 2kvpA17 PRO 1812 HG2 0.03 0.01 0.04 -0.04 2.03 2.07 2kvpA17 PRO 1812 HG3 -0.02 0.14 -0.04 -0.04 2.03 2.06 2kvpA17 PRO 1812 HD2 -0.00 -0.01 0.09 -0.04 3.68 3.72 2kvpA17 PRO 1812 HD3 -0.03 0.58 0.07 -0.04 3.65 4.22 2kvpA17 PHE 1813 H 0.07 0.15 -0.13 -0.55 8.34 7.87 2kvpA17 PHE 1813 HA -0.00 0.21 0.71 -0.75 4.62 4.78 2kvpA17 PHE 1813 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.13 2kvpA17 PHE 1813 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 2kvpA17 PHE 1813 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.11 2kvpA17 PHE 1813 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2kvpA17 PHE 1813 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2kvpA17 THR 1814 H 0.03 0.22 -0.13 -0.55 8.28 7.85 2kvpA17 THR 1814 HA 0.05 0.05 0.57 -0.75 4.39 4.30 2kvpA17 THR 1814 HB 0.01 0.01 0.02 -0.04 4.32 4.31 2kvpA17 THR 1814 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 2kvpA17 ASN 1815 H 0.05 0.15 0.16 -0.55 8.53 8.35 2kvpA17 ASN 1815 HA 0.04 0.13 0.56 -0.75 4.76 4.74 2kvpA17 ASN 1815 HB2 0.04 0.08 0.04 -0.04 2.88 2.99 2kvpA17 ASN 1815 HB3 0.03 -0.05 0.20 -0.04 2.79 2.93 2kvpA17 ASN 1815 HD21 -0.00 -0.01 -0.11 -0.04 7.03 6.87 2kvpA17 ASN 1815 HD22 0.01 0.03 -0.08 -0.04 7.74 7.65 2kvpA17 GLU 1816 H 0.03 0.32 0.09 -0.55 8.60 8.49 2kvpA17 GLU 1816 HA 0.01 0.13 0.89 -0.75 4.29 4.57 2kvpA17 GLU 1816 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 2kvpA17 GLU 1816 HB3 0.02 -0.00 0.17 -0.04 1.99 2.13 2kvpA17 GLU 1816 HG2 0.01 0.04 -0.20 -0.04 2.34 2.15 2kvpA17 GLU 1816 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2kvpA17 ALA 1817 H 0.01 0.20 0.03 -0.55 8.40 8.10 2kvpA17 ALA 1817 HA 0.01 0.19 0.73 -0.75 4.34 4.52 2kvpA17 ALA 1817 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 2kvpA17 ALA 1818 H 0.00 0.15 0.09 -0.55 8.40 8.09 2kvpA17 ALA 1818 HA 0.00 0.14 0.72 -0.75 4.34 4.44 2kvpA17 ALA 1818 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2kvpA17 SER 1819 H 0.00 0.33 0.06 -0.55 8.46 8.31 2kvpA17 SER 1819 HA 0.00 0.02 0.57 -0.75 4.49 4.33 2kvpA17 SER 1819 HB2 0.01 0.12 -0.30 -0.04 3.95 3.74 2kvpA17 SER 1819 HB3 0.01 0.09 -0.07 -0.04 3.93 3.92 2kvpA17 ALA 1820 H 0.00 0.17 0.09 -0.55 8.40 8.12 2kvpA17 ALA 1820 HA 0.00 0.19 0.56 -0.75 4.34 4.34 2kvpA17 ALA 1820 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2kvpA17 ALA 1821 H 0.00 0.00 -0.41 -0.55 8.40 7.45 2kvpA17 ALA 1821 HA 0.00 0.08 0.55 -0.75 4.34 4.22 2kvpA17 ALA 1821 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 2kvpA17 GLY 1822 H 0.00 0.25 0.16 -0.55 8.43 8.29 2kvpA17 GLY 1822 HA2 0.00 0.20 0.53 -0.51 4.01 4.23 2kvpA17 GLY 1822 HA3 0.00 0.05 0.31 -0.51 4.01 3.87 2kvpA17 VAL 1823 H 0.00 -0.10 -0.63 -0.55 8.24 6.97 2kvpA17 VAL 1823 HA 0.00 0.28 0.93 -0.75 4.13 4.59 2kvpA17 VAL 1823 HB 0.00 0.12 -0.02 -0.04 2.12 2.18 2kvpA17 VAL 1823 HG13 0.00 -0.04 -0.00 -0.04 0.97 0.89 2kvpA17 VAL 1823 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2kvpA17 VAL 1824 H 0.00 0.05 -0.03 -0.55 8.24 7.71 2kvpA17 VAL 1824 HA 0.00 0.26 0.67 -0.75 4.13 4.30 2kvpA17 VAL 1824 HB -0.00 -0.11 0.05 -0.04 2.12 2.03 2kvpA17 VAL 1824 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 2kvpA17 VAL 1824 HG23 -0.00 0.02 -0.40 -0.04 0.95 0.52 2kvpA17 GLY 1825 H 0.00 0.21 0.12 -0.55 8.43 8.22 2kvpA17 GLY 1825 HA2 0.00 0.13 0.39 -0.51 4.01 4.03 2kvpA17 GLY 1825 HA3 0.00 0.06 0.44 -0.51 4.01 4.00 2kvpA17 GLY 1826 H 0.01 0.22 0.31 -0.55 8.43 8.42 2kvpA17 GLY 1826 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 2kvpA17 GLY 1826 HA3 0.01 0.11 0.38 -0.51 4.01 3.99 2kvpA17 MET 1827 H 0.01 0.49 -0.50 -0.55 8.47 7.93 2kvpA17 MET 1827 HA 0.02 0.10 0.37 -0.75 4.52 4.25 2kvpA17 MET 1827 HB2 0.01 -0.12 -0.05 -0.04 2.15 1.94 2kvpA17 MET 1827 HB3 0.02 0.06 -0.03 -0.04 2.03 2.03 2kvpA17 MET 1827 HG2 0.01 0.04 0.02 -0.04 2.63 2.66 2kvpA17 MET 1827 HG3 0.01 -0.08 0.02 -0.04 2.56 2.47 2kvpA17 MET 1827 HE3 0.01 0.04 -0.14 -0.04 2.10 1.97 2kvpA17 VAL 1828 H 0.01 0.28 -0.37 -0.55 8.24 7.60 2kvpA17 VAL 1828 HA 0.00 0.10 0.40 -0.75 4.13 3.88 2kvpA17 VAL 1828 HB -0.00 -0.06 0.06 -0.04 2.12 2.08 2kvpA17 VAL 1828 HG13 0.00 0.14 -0.03 -0.04 0.97 1.04 2kvpA17 VAL 1828 HG23 -0.01 0.01 0.05 -0.04 0.95 0.97 2kvpA17 ASP 1829 H 0.01 0.23 -0.32 -0.55 8.40 7.77 2kvpA17 ASP 1829 HA 0.01 0.06 0.49 -0.75 4.63 4.43 2kvpA17 ASP 1829 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2kvpA17 ASP 1829 HB3 0.01 0.24 0.17 -0.04 2.70 3.08 2kvpA17 SER 1830 H 0.02 0.41 -0.19 -0.55 8.46 8.16 2kvpA17 SER 1830 HA 0.02 0.03 0.43 -0.75 4.49 4.22 2kvpA17 SER 1830 HB2 0.03 0.17 0.14 -0.04 3.95 4.25 2kvpA17 SER 1830 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2kvpA17 ILE 1831 H 0.05 0.40 -0.24 -0.55 8.25 7.90 2kvpA17 ILE 1831 HA 0.27 0.06 0.50 -0.75 4.18 4.25 2kvpA17 ILE 1831 HB 0.01 0.10 0.20 -0.04 1.89 2.15 2kvpA17 ILE 1831 HG12 0.13 0.00 0.01 -0.04 1.49 1.59 2kvpA17 ILE 1831 HG13 0.05 0.29 0.07 -0.04 1.21 1.58 2kvpA17 ILE 1831 HG23 -0.14 -0.01 -0.05 -0.04 0.93 0.69 2kvpA17 ILE 1831 HD13 -0.05 -0.04 -0.18 -0.04 0.88 0.57 2kvpA17 THR 1832 H 0.02 0.61 -0.02 -0.55 8.28 8.34 2kvpA17 THR 1832 HA -0.01 0.06 0.47 -0.75 4.39 4.15 2kvpA17 THR 1832 HB 0.01 0.07 0.17 -0.04 4.32 4.52 2kvpA17 THR 1832 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 2kvpA17 GLN 1833 H 0.02 0.62 -0.22 -0.55 8.47 8.34 2kvpA17 GLN 1833 HA 0.01 -0.00 0.47 -0.75 4.36 4.08 2kvpA17 GLN 1833 HB2 0.01 0.09 0.12 -0.04 2.15 2.32 2kvpA17 GLN 1833 HB3 0.01 0.14 0.14 -0.04 2.02 2.26 2kvpA17 GLN 1833 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 2kvpA17 GLN 1833 HG3 -0.00 -0.03 -0.00 -0.04 2.39 2.31 2kvpA17 GLN 1833 HE21 -0.01 0.10 -0.11 -0.04 6.97 6.91 2kvpA17 GLN 1833 HE22 -0.03 0.00 -0.16 -0.04 7.69 7.47 2kvpA17 ALA 1834 H 0.03 0.47 -0.28 -0.55 8.40 8.08 2kvpA17 ALA 1834 HA -0.05 0.02 0.36 -0.75 4.34 3.92 2kvpA17 ALA 1834 HB3 -0.09 0.05 0.11 -0.04 1.41 1.44 2kvpA17 ILE 1835 H 0.04 0.39 -0.30 -0.55 8.25 7.83 2kvpA17 ILE 1835 HA 0.02 0.03 0.49 -0.75 4.18 3.96 2kvpA17 ILE 1835 HB -0.03 0.18 0.18 -0.04 1.89 2.18 2kvpA17 ILE 1835 HG12 -0.09 -0.09 0.07 -0.04 1.49 1.34 2kvpA17 ILE 1835 HG13 -0.01 0.30 0.16 -0.04 1.21 1.62 2kvpA17 ILE 1835 HG23 -0.04 -0.03 -0.05 -0.04 0.93 0.77 2kvpA17 ILE 1835 HD13 -0.41 0.03 -0.13 -0.04 0.88 0.33 2kvpA17 ASN 1836 H 0.00 0.45 -0.14 -0.55 8.53 8.30 2kvpA17 ASN 1836 HA 0.01 0.01 0.32 -0.75 4.76 4.35 2kvpA17 ASN 1836 HB2 0.01 0.10 0.21 -0.04 2.88 3.15 2kvpA17 ASN 1836 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 2kvpA17 ASN 1836 HD21 0.01 0.48 0.08 -0.04 7.03 7.56 2kvpA17 ASN 1836 HD22 0.02 -0.10 -0.01 -0.04 7.74 7.61 2kvpA17 GLN 1837 H -0.01 0.65 -0.09 -0.55 8.47 8.48 2kvpA17 GLN 1837 HA -0.01 0.00 0.44 -0.75 4.36 4.04 2kvpA17 GLN 1837 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 2kvpA17 GLN 1837 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2kvpA17 GLN 1837 HG2 -0.04 0.10 0.19 -0.04 2.40 2.62 2kvpA17 GLN 1837 HG3 -0.04 0.08 -0.14 -0.04 2.39 2.25 2kvpA17 GLN 1837 HE21 -0.09 0.18 -0.12 -0.04 6.97 6.90 2kvpA17 GLN 1837 HE22 -0.08 -0.07 -0.21 -0.04 7.69 7.29 2kvpA17 LEU 1838 H -0.01 0.32 -0.34 -0.55 8.37 7.79 2kvpA17 LEU 1838 HA -0.01 0.17 0.56 -0.75 4.35 4.32 2kvpA17 LEU 1838 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 2kvpA17 LEU 1838 HB3 0.01 -0.10 -0.01 -0.04 1.64 1.50 2kvpA17 LEU 1838 HG -0.05 0.11 0.10 -0.04 1.64 1.77 2kvpA17 LEU 1838 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 2kvpA17 LEU 1838 HD23 -0.04 0.01 0.00 -0.04 0.89 0.83 2kvpA17 ASP 1839 H 0.01 0.46 -0.07 -0.55 8.40 8.25 2kvpA17 ASP 1839 HA 0.03 0.01 0.35 -0.75 4.63 4.26 2kvpA17 ASP 1839 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 2kvpA17 ASP 1839 HB3 0.02 0.01 0.06 -0.04 2.70 2.76 2kvpA17 GLU 1840 H 0.01 0.42 -0.34 -0.55 8.60 8.15 2kvpA17 GLU 1840 HA 0.00 -0.06 0.47 -0.75 4.29 3.95 2kvpA17 GLU 1840 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 2kvpA17 GLU 1840 HB3 -0.00 0.20 0.17 -0.04 1.99 2.31 2kvpA17 GLU 1840 HG2 -0.00 0.01 -0.28 -0.04 2.34 2.03 2kvpA17 GLU 1840 HG3 0.00 -0.09 0.00 -0.04 2.34 2.21 2kvpA17 GLY 1841 H -0.00 0.46 -0.10 -0.55 8.43 8.25 2kvpA17 GLY 1841 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2kvpA17 GLY 1841 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.69 2kvpA17 PRO 1842 HA -0.03 0.12 0.66 -0.51 4.44 4.68 2kvpA17 PRO 1842 HB2 -0.03 0.05 0.26 -0.04 2.28 2.51 2kvpA17 PRO 1842 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.11 2kvpA17 PRO 1842 HG2 -0.01 -0.02 0.18 -0.04 2.03 2.14 2kvpA17 PRO 1842 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 2kvpA17 PRO 1842 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 2kvpA17 PRO 1842 HD3 -0.01 0.14 0.15 -0.04 3.65 3.90 2kvpA17 MET 1843 H -0.02 0.22 0.17 -0.55 8.47 8.30 2kvpA17 MET 1843 HA -0.02 0.05 0.29 -0.75 4.52 4.09 2kvpA17 MET 1843 HB2 -0.04 0.31 -0.11 -0.04 2.15 2.27 2kvpA17 MET 1843 HB3 -0.06 -0.11 -0.39 -0.04 2.03 1.43 2kvpA17 MET 1843 HG2 -0.02 -0.05 -0.09 -0.04 2.63 2.43 2kvpA17 MET 1843 HG3 -0.02 0.02 -0.32 -0.04 2.56 2.20 2kvpA17 MET 1843 HE3 0.01 0.08 0.02 -0.04 2.10 2.17 2kvpA17 GLY 1844 H -0.01 0.26 0.09 -0.55 8.43 8.22 2kvpA17 GLY 1844 HA2 -0.01 0.14 0.75 -0.51 4.01 4.38 2kvpA17 GLY 1844 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 2kvpA17 ASP 1845 H 0.01 0.12 0.07 -0.55 8.40 8.05 2kvpA17 ASP 1845 HA 0.02 0.05 0.38 -0.75 4.63 4.32 2kvpA17 ASP 1845 HB2 0.01 -0.07 0.01 -0.04 2.71 2.62 2kvpA17 ASP 1845 HB3 0.01 0.16 0.21 -0.04 2.70 3.04 2kvpA17 PRO 1846 HA 0.07 0.08 0.45 -0.51 4.44 4.53 2kvpA17 PRO 1846 HB2 0.24 0.03 -0.06 -0.04 2.28 2.45 2kvpA17 PRO 1846 HB3 -0.06 -0.02 -0.00 -0.04 2.02 1.90 2kvpA17 PRO 1846 HG2 0.10 0.14 -0.10 -0.04 2.03 2.13 2kvpA17 PRO 1846 HG3 0.01 0.06 -0.09 -0.04 2.03 1.96 2kvpA17 PRO 1846 HD2 0.03 0.08 0.12 -0.04 3.68 3.88 2kvpA17 PRO 1846 HD3 0.01 0.03 -0.04 -0.04 3.65 3.61 2kvpA17 GLU 1847 H 0.27 0.05 0.09 -0.55 8.60 8.45 2kvpA17 GLU 1847 HA 0.05 0.15 0.52 -0.75 4.29 4.25 2kvpA17 GLU 1847 HB2 -0.01 -0.14 0.19 -0.04 2.09 2.09 2kvpA17 GLU 1847 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 2kvpA17 GLU 1847 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 2kvpA17 GLU 1847 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 2kvpA17 GLY 1848 H -0.06 0.01 0.05 -0.55 8.43 7.88 2kvpA17 GLY 1848 HA2 0.00 0.21 0.68 -0.51 4.01 4.39 2kvpA17 GLY 1848 HA3 -0.12 -0.05 0.33 -0.51 4.01 3.65 2kvpA17 SER 1849 H 0.04 0.03 0.12 -0.55 8.46 8.10 2kvpA17 SER 1849 HA 0.17 0.37 0.79 -0.75 4.49 5.06 2kvpA17 SER 1849 HB2 0.09 -0.11 0.12 -0.04 3.95 4.00 2kvpA17 SER 1849 HB3 0.12 0.00 0.23 -0.04 3.93 4.24 2kvpA17 PHE 1850 H 0.26 0.31 0.15 -0.55 8.34 8.50 2kvpA17 PHE 1850 HA 0.14 0.12 0.23 -0.75 4.62 4.35 2kvpA17 PHE 1850 HB2 0.04 0.34 -0.03 -0.04 3.15 3.46 2kvpA17 PHE 1850 HB3 0.05 -0.05 0.11 -0.04 3.06 3.13 2kvpA17 PHE 1850 HD2 0.03 0.05 -0.16 -0.04 7.28 7.16 2kvpA17 PHE 1850 HE2 0.04 0.08 -0.07 -0.04 7.38 7.38 2kvpA17 PHE 1850 HZ 0.05 0.10 0.15 -0.04 7.32 7.57 2kvpA17 VAL 1851 H 0.19 0.12 -0.14 -0.55 8.24 7.86 2kvpA17 VAL 1851 HA -0.00 0.11 0.35 -0.75 4.13 3.83 2kvpA17 VAL 1851 HB 0.11 0.05 0.09 -0.04 2.12 2.33 2kvpA17 VAL 1851 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 2kvpA17 VAL 1851 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 2kvpA17 ASP 1852 H 0.01 0.11 -0.46 -0.55 8.40 7.51 2kvpA17 ASP 1852 HA -0.09 0.09 0.37 -0.75 4.63 4.25 2kvpA17 ASP 1852 HB2 -0.09 -0.06 0.10 -0.04 2.71 2.62 2kvpA17 ASP 1852 HB3 -0.18 0.19 0.08 -0.04 2.70 2.75 2kvpA17 TYR 1853 H 0.02 0.44 -0.13 -0.55 8.29 8.06 2kvpA17 TYR 1853 HA -0.09 0.07 0.48 -0.75 4.56 4.27 2kvpA17 TYR 1853 HB2 -0.16 0.09 0.05 -0.04 3.06 2.99 2kvpA17 TYR 1853 HB3 -0.11 0.00 -0.02 -0.04 2.98 2.82 2kvpA17 TYR 1853 HD2 -0.04 0.11 -0.11 -0.04 7.15 7.08 2kvpA17 TYR 1853 HE2 -0.02 0.21 -0.10 -0.04 6.85 6.91 2kvpA17 GLN 1854 H -0.24 0.66 -0.14 -0.55 8.47 8.21 2kvpA17 GLN 1854 HA -0.23 0.01 0.41 -0.75 4.36 3.80 2kvpA17 GLN 1854 HB2 -0.82 0.05 0.05 -0.04 2.15 1.40 2kvpA17 GLN 1854 HB3 -0.21 0.01 0.18 -0.04 2.02 1.96 2kvpA17 GLN 1854 HG2 -0.05 0.00 -0.31 -0.04 2.40 2.00 2kvpA17 GLN 1854 HG3 -0.09 -0.06 -0.04 -0.04 2.39 2.15 2kvpA17 GLN 1854 HE21 0.09 -0.08 -0.30 -0.04 6.97 6.64 2kvpA17 GLN 1854 HE22 0.16 0.02 -0.06 -0.04 7.69 7.76 2kvpA17 THR 1855 H -0.08 0.62 -0.10 -0.55 8.28 8.16 2kvpA17 THR 1855 HA -0.02 0.01 0.30 -0.75 4.39 3.93 2kvpA17 THR 1855 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 2kvpA17 THR 1855 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 2kvpA17 THR 1856 H -0.06 0.27 -0.53 -0.55 8.28 7.41 2kvpA17 THR 1856 HA -0.01 0.06 0.54 -0.75 4.39 4.22 2kvpA17 THR 1856 HB -0.05 0.08 0.20 -0.04 4.32 4.51 2kvpA17 THR 1856 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 2kvpA17 MET 1857 H -0.02 0.82 0.06 -0.55 8.47 8.78 2kvpA17 MET 1857 HA 0.00 -0.01 0.32 -0.75 4.52 4.08 2kvpA17 MET 1857 HB2 -0.03 0.09 0.16 -0.04 2.15 2.34 2kvpA17 MET 1857 HB3 0.00 -0.05 -0.00 -0.04 2.03 1.94 2kvpA17 MET 1857 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 2kvpA17 MET 1857 HG3 0.03 0.14 0.08 -0.04 2.56 2.77 2kvpA17 MET 1857 HE3 0.00 0.01 -0.04 -0.04 2.10 2.04 2kvpA17 VAL 1858 H -0.01 0.73 -0.05 -0.55 8.24 8.36 2kvpA17 VAL 1858 HA 0.02 -0.00 0.37 -0.75 4.13 3.76 2kvpA17 VAL 1858 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2kvpA17 VAL 1858 HG13 0.01 0.07 0.05 -0.04 0.97 1.05 2kvpA17 VAL 1858 HG23 0.01 0.03 -0.06 -0.04 0.95 0.88 2kvpA17 ARG 1859 H 0.02 0.33 -0.46 -0.55 8.46 7.80 2kvpA17 ARG 1859 HA 0.03 0.06 0.54 -0.75 4.34 4.22 2kvpA17 ARG 1859 HB2 0.06 0.20 0.21 -0.04 1.90 2.33 2kvpA17 ARG 1859 HB3 0.09 -0.06 0.02 -0.04 1.80 1.81 2kvpA17 ARG 1859 HG2 0.03 -0.04 0.04 -0.04 1.67 1.65 2kvpA17 ARG 1859 HG3 0.02 0.09 0.09 -0.04 1.67 1.83 2kvpA17 ARG 1859 HD2 0.08 -0.04 0.02 -0.04 3.22 3.23 2kvpA17 ARG 1859 HD3 0.03 -0.05 0.02 -0.04 3.22 3.17 2kvpA17 THR 1860 H 0.04 0.54 -0.01 -0.55 8.28 8.29 2kvpA17 THR 1860 HA 0.07 0.02 0.46 -0.75 4.39 4.18 2kvpA17 THR 1860 HB 0.02 0.06 0.11 -0.04 4.32 4.46 2kvpA17 THR 1860 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 2kvpA17 ALA 1861 H 0.03 0.71 -0.17 -0.55 8.40 8.42 2kvpA17 ALA 1861 HA 0.04 0.00 0.48 -0.75 4.34 4.11 2kvpA17 ALA 1861 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2kvpA17 LYS 1862 H 0.03 0.49 -0.19 -0.55 8.42 8.19 2kvpA17 LYS 1862 HA 0.01 -0.01 0.49 -0.75 4.32 4.05 2kvpA17 LYS 1862 HB2 0.02 0.18 0.16 -0.04 1.87 2.19 2kvpA17 LYS 1862 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 2kvpA17 LYS 1862 HG2 0.01 -0.11 0.08 -0.04 1.46 1.41 2kvpA17 LYS 1862 HG3 0.02 0.57 0.28 -0.04 1.46 2.29 2kvpA17 LYS 1862 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2kvpA17 LYS 1862 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2kvpA17 LYS 1862 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 2kvpA17 LYS 1862 HE3 0.02 0.03 -0.15 -0.04 2.99 2.84 2kvpA17 ALA 1863 H 0.04 0.36 -0.42 -0.55 8.40 7.83 2kvpA17 ALA 1863 HA 0.02 0.08 0.46 -0.75 4.34 4.14 2kvpA17 ALA 1863 HB3 0.06 0.06 0.13 -0.04 1.41 1.62 2kvpA17 ILE 1864 H 0.04 0.49 -0.12 -0.55 8.25 8.10 2kvpA17 ILE 1864 HA 0.03 0.07 0.65 -0.75 4.18 4.18 2kvpA17 ILE 1864 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 2kvpA17 ILE 1864 HG12 0.06 -0.02 0.08 -0.04 1.49 1.57 2kvpA17 ILE 1864 HG13 0.03 0.30 0.17 -0.04 1.21 1.67 2kvpA17 ILE 1864 HG23 0.07 0.09 -0.05 -0.04 0.93 1.00 2kvpA17 ILE 1864 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.70 2kvpA17 ALA 1865 H 0.02 0.53 -0.19 -0.55 8.40 8.21 2kvpA17 ALA 1865 HA -0.01 -0.01 0.46 -0.75 4.34 4.03 2kvpA17 ALA 1865 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2kvpA17 VAL 1866 H 0.01 0.76 -0.03 -0.55 8.24 8.42 2kvpA17 VAL 1866 HA -0.00 0.03 0.48 -0.75 4.13 3.88 2kvpA17 VAL 1866 HB 0.00 0.06 0.15 -0.04 2.12 2.29 2kvpA17 VAL 1866 HG13 0.01 0.04 0.07 -0.04 0.97 1.05 2kvpA17 VAL 1866 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 2kvpA17 THR 1867 H 0.01 0.23 -0.66 -0.55 8.28 7.30 2kvpA17 THR 1867 HA 0.00 0.07 0.55 -0.75 4.39 4.25 2kvpA17 THR 1867 HB 0.01 0.14 0.21 -0.04 4.32 4.64 2kvpA17 THR 1867 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.12 2kvpA17 VAL 1868 H -0.01 0.74 0.08 -0.55 8.24 8.50 2kvpA17 VAL 1868 HA -0.02 0.02 0.50 -0.75 4.13 3.88 2kvpA17 VAL 1868 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 2kvpA17 VAL 1868 HG13 -0.02 0.07 0.13 -0.04 0.97 1.11 2kvpA17 VAL 1868 HG23 -0.03 -0.04 0.03 -0.04 0.95 0.87 2kvpA17 GLN 1869 H -0.01 0.68 -0.17 -0.55 8.47 8.42 2kvpA17 GLN 1869 HA -0.01 0.03 0.48 -0.75 4.36 4.10 2kvpA17 GLN 1869 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 2kvpA17 GLN 1869 HB3 -0.01 0.22 0.13 -0.04 2.02 2.33 2kvpA17 GLN 1869 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 2kvpA17 GLN 1869 HG3 -0.01 0.18 -0.23 -0.04 2.39 2.29 2kvpA17 GLN 1869 HE21 -0.01 -0.01 -0.50 -0.04 6.97 6.41 2kvpA17 GLN 1869 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2kvpA17 GLU 1870 H -0.01 0.24 -0.64 -0.55 8.60 7.65 2kvpA17 GLU 1870 HA -0.01 0.04 0.58 -0.75 4.29 4.15 2kvpA17 GLU 1870 HB2 -0.00 0.28 0.22 -0.04 2.09 2.54 2kvpA17 GLU 1870 HB3 -0.00 0.14 0.18 -0.04 1.99 2.27 2kvpA17 GLU 1870 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 2kvpA17 GLU 1870 HG3 -0.00 -0.11 -0.03 -0.04 2.34 2.15 2kvpA17 MET 1871 H -0.01 0.40 -0.28 -0.55 8.47 8.04 2kvpA17 MET 1871 HA -0.01 -0.01 0.34 -0.75 4.52 4.09 2kvpA17 MET 1871 HB2 -0.02 0.33 0.23 -0.04 2.15 2.65 2kvpA17 MET 1871 HB3 -0.02 -0.03 -0.04 -0.04 2.03 1.90 2kvpA17 MET 1871 HG2 -0.01 0.12 0.03 -0.04 2.63 2.73 2kvpA17 MET 1871 HG3 -0.02 -0.05 0.00 -0.04 2.56 2.46 2kvpA17 MET 1871 HE3 -0.01 -0.01 -0.11 -0.04 2.10 1.92 2kvpA17 VAL 1872 H -0.02 0.35 -0.27 -0.55 8.24 7.75 2kvpA17 VAL 1872 HA -0.02 0.04 0.32 -0.75 4.13 3.72 2kvpA17 VAL 1872 HB -0.02 0.01 0.12 -0.04 2.12 2.19 2kvpA17 VAL 1872 HG13 -0.01 0.07 -0.02 -0.04 0.97 0.97 2kvpA17 VAL 1872 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.91 2kvpA17 THR 1873 H -0.01 0.22 -0.51 -0.55 8.28 7.43 2kvpA17 THR 1873 HA -0.01 0.09 0.51 -0.75 4.39 4.23 2kvpA17 THR 1873 HB -0.01 0.11 0.22 -0.04 4.32 4.60 2kvpA17 THR 1873 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2kvpA17 LYS 1874 H -0.01 0.91 0.10 -0.55 8.42 8.87 2kvpA17 LYS 1874 HA -0.00 -0.05 0.32 -0.75 4.32 3.84 2kvpA17 LYS 1874 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 2kvpA17 LYS 1874 HB3 -0.00 0.10 0.02 -0.04 1.79 1.86 2kvpA17 LYS 1874 HG2 -0.01 0.06 0.08 -0.04 1.46 1.56 2kvpA17 LYS 1874 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.29 2kvpA17 LYS 1874 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2kvpA17 LYS 1874 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2kvpA17 LYS 1874 HE2 -0.00 -0.10 0.06 -0.04 2.99 2.90 2kvpA17 LYS 1874 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2kvpA17 SER 1875 H -0.01 0.51 -0.39 -0.55 8.46 8.02 2kvpA17 SER 1875 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 2kvpA17 SER 1875 HB2 -0.01 0.10 -0.01 -0.04 3.95 3.99 2kvpA17 SER 1875 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.88 2kvpA17 ASN 1876 H -0.01 0.34 -0.53 -0.55 8.53 7.78 2kvpA17 ASN 1876 HA -0.00 0.08 0.57 -0.75 4.76 4.66 2kvpA17 ASN 1876 HB2 -0.01 0.23 0.19 -0.04 2.88 3.25 2kvpA17 ASN 1876 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.70 2kvpA17 ASN 1876 HD21 -0.01 0.36 0.19 -0.04 7.03 7.54 2kvpA17 ASN 1876 HD22 -0.01 -0.11 0.03 -0.04 7.74 7.61 2kvpA17 THR 1877 H -0.00 0.14 -0.16 -0.55 8.28 7.71 2kvpA17 THR 1877 HA -0.00 0.17 0.76 -0.75 4.39 4.56 2kvpA17 THR 1877 HB -0.00 -0.04 -0.01 -0.04 4.32 4.22 2kvpA17 THR 1877 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.09 2kvpA17 SER 1878 H -0.00 0.67 0.15 -0.55 8.46 8.72 2kvpA17 SER 1878 HA -0.00 0.18 0.91 -0.75 4.49 4.82 2kvpA17 SER 1878 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2kvpA17 SER 1878 HB3 -0.00 -0.11 0.10 -0.04 3.93 3.88 2kvpA17 PRO 1879 HA -0.00 0.07 0.32 -0.51 4.44 4.32 2kvpA17 PRO 1879 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 2kvpA17 PRO 1879 HB3 -0.00 0.14 0.11 -0.04 2.02 2.22 2kvpA17 PRO 1879 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 2kvpA17 PRO 1879 HG3 0.00 0.12 0.02 -0.04 2.03 2.14 2kvpA17 PRO 1879 HD2 -0.00 0.12 0.15 -0.04 3.68 3.90 2kvpA17 PRO 1879 HD3 -0.00 0.29 -0.17 -0.04 3.65 3.73 2kvpA17 GLU 1880 H -0.00 0.15 -0.33 -0.55 8.60 7.88 2kvpA17 GLU 1880 HA 0.00 0.14 0.46 -0.75 4.29 4.13 2kvpA17 GLU 1880 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 2kvpA17 GLU 1880 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 2kvpA17 GLU 1880 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.22 2kvpA17 GLU 1880 HG3 0.00 0.03 -0.20 -0.04 2.34 2.12 2kvpA17 GLU 1881 H -0.00 0.39 -0.36 -0.55 8.60 8.08 2kvpA17 GLU 1881 HA 0.00 0.12 0.63 -0.75 4.29 4.29 2kvpA17 GLU 1881 HB2 -0.00 0.22 0.11 -0.04 2.09 2.37 2kvpA17 GLU 1881 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 2kvpA17 GLU 1881 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2kvpA17 GLU 1881 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.24 2kvpA17 LEU 1882 H -0.00 0.35 -0.46 -0.55 8.37 7.72 2kvpA17 LEU 1882 HA -0.00 0.01 0.33 -0.75 4.35 3.93 2kvpA17 LEU 1882 HB2 -0.00 0.18 0.12 -0.04 1.64 1.90 2kvpA17 LEU 1882 HB3 -0.01 -0.09 0.06 -0.04 1.64 1.56 2kvpA17 LEU 1882 HG -0.00 0.03 0.06 -0.04 1.64 1.68 2kvpA17 LEU 1882 HD13 -0.01 0.00 0.04 -0.04 0.93 0.93 2kvpA17 LEU 1882 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2kvpA17 GLY 1883 H -0.00 0.23 -0.26 -0.55 8.43 7.85 2kvpA17 GLY 1883 HA2 -0.00 0.01 0.45 -0.51 4.01 3.96 2kvpA17 GLY 1883 HA3 0.00 0.40 0.38 -0.51 4.01 4.28 2kvpA17 PRO 1884 HA 0.01 0.06 0.48 -0.51 4.44 4.48 2kvpA17 PRO 1884 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 2kvpA17 PRO 1884 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2kvpA17 PRO 1884 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 2kvpA17 PRO 1884 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2kvpA17 PRO 1884 HD2 0.00 0.01 -0.19 -0.04 3.68 3.46 2kvpA17 PRO 1884 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 2kvpA17 LEU 1885 H 0.00 0.49 -0.37 -0.55 8.37 7.95 2kvpA17 LEU 1885 HA 0.01 0.02 0.56 -0.75 4.35 4.18 2kvpA17 LEU 1885 HB2 -0.00 0.10 0.13 -0.04 1.64 1.82 2kvpA17 LEU 1885 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 2kvpA17 LEU 1885 HG -0.00 0.41 0.05 -0.04 1.64 2.06 2kvpA17 LEU 1885 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 2kvpA17 LEU 1885 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2kvpA17 ALA 1886 H -0.00 0.84 0.04 -0.55 8.40 8.73 2kvpA17 ALA 1886 HA -0.01 -0.06 0.48 -0.75 4.34 4.00 2kvpA17 ALA 1886 HB3 -0.00 0.04 0.16 -0.04 1.41 1.57 2kvpA17 ASN 1887 H 0.01 0.56 -0.36 -0.55 8.53 8.19 2kvpA17 ASN 1887 HA 0.01 -0.02 0.43 -0.75 4.76 4.42 2kvpA17 ASN 1887 HB2 0.01 0.09 0.26 -0.04 2.88 3.20 2kvpA17 ASN 1887 HB3 0.01 -0.03 0.03 -0.04 2.79 2.77 2kvpA17 ASN 1887 HD21 0.00 0.39 -0.15 -0.04 7.03 7.24 2kvpA17 ASN 1887 HD22 0.01 0.15 -0.08 -0.04 7.74 7.78 2kvpA17 GLN 1888 H 0.01 0.58 -0.02 -0.55 8.47 8.49 2kvpA17 GLN 1888 HA 0.03 0.03 0.52 -0.75 4.36 4.18 2kvpA17 GLN 1888 HB2 0.02 0.08 0.18 -0.04 2.15 2.39 2kvpA17 GLN 1888 HB3 0.02 0.07 0.19 -0.04 2.02 2.25 2kvpA17 GLN 1888 HG2 0.03 -0.06 -0.06 -0.04 2.40 2.27 2kvpA17 GLN 1888 HG3 0.03 -0.14 0.15 -0.04 2.39 2.39 2kvpA17 GLN 1888 HE21 0.04 -0.04 -0.06 -0.04 6.97 6.87 2kvpA17 GLN 1888 HE22 0.03 0.04 -0.02 -0.04 7.69 7.69 2kvpA17 LEU 1889 H 0.01 0.85 -0.03 -0.55 8.37 8.66 2kvpA17 LEU 1889 HA 0.03 -0.03 0.41 -0.75 4.35 4.01 2kvpA17 LEU 1889 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 2kvpA17 LEU 1889 HB3 -0.00 0.08 0.13 -0.04 1.64 1.81 2kvpA17 LEU 1889 HG -0.03 -0.03 -0.12 -0.04 1.64 1.42 2kvpA17 LEU 1889 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 2kvpA17 LEU 1889 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2kvpA17 THR 1890 H 0.03 0.55 -0.38 -0.55 8.28 7.93 2kvpA17 THR 1890 HA 0.09 -0.01 0.43 -0.75 4.39 4.15 2kvpA17 THR 1890 HB 0.03 0.22 0.21 -0.04 4.32 4.74 2kvpA17 THR 1890 HG23 0.05 -0.06 -0.08 -0.04 1.22 1.09 2kvpA17 SER 1891 H 0.04 0.50 -0.09 -0.55 8.46 8.36 2kvpA17 SER 1891 HA 0.03 0.02 0.34 -0.75 4.49 4.11 2kvpA17 SER 1891 HB2 0.02 0.09 0.15 -0.04 3.95 4.17 2kvpA17 SER 1891 HB3 0.03 0.03 0.23 -0.04 3.93 4.17 2kvpA17 ASP 1892 H 0.05 0.85 0.10 -0.55 8.40 8.85 2kvpA17 ASP 1892 HA 0.02 0.03 0.46 -0.75 4.63 4.38 2kvpA17 ASP 1892 HB2 0.05 0.14 0.07 -0.04 2.71 2.93 2kvpA17 ASP 1892 HB3 0.05 0.01 0.01 -0.04 2.70 2.73 2kvpA17 TYR 1893 H 0.15 0.43 -0.39 -0.55 8.29 7.93 2kvpA17 TYR 1893 HA -0.01 -0.01 0.55 -0.75 4.56 4.34 2kvpA17 TYR 1893 HB2 -0.01 0.01 0.15 -0.04 3.06 3.16 2kvpA17 TYR 1893 HB3 -0.01 0.18 0.19 -0.04 2.98 3.30 2kvpA17 TYR 1893 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.09 2kvpA17 TYR 1893 HE2 -0.04 0.12 0.06 -0.04 6.85 6.95 2kvpA17 GLY 1894 H 0.04 0.58 -0.14 -0.55 8.43 8.36 2kvpA17 GLY 1894 HA2 -0.27 0.01 0.43 -0.51 4.01 3.67 2kvpA17 GLY 1894 HA3 -0.07 0.09 0.32 -0.51 4.01 3.83 2kvpA17 ARG 1895 H -0.05 0.35 -0.43 -0.55 8.46 7.78 2kvpA17 ARG 1895 HA -0.06 0.04 0.49 -0.75 4.34 4.06 2kvpA17 ARG 1895 HB2 -0.03 0.22 0.21 -0.04 1.90 2.26 2kvpA17 ARG 1895 HB3 -0.05 -0.06 0.03 -0.04 1.80 1.68 2kvpA17 ARG 1895 HG2 -0.06 -0.04 0.00 -0.04 1.67 1.53 2kvpA17 ARG 1895 HG3 -0.03 0.26 0.05 -0.04 1.67 1.91 2kvpA17 ARG 1895 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2kvpA17 ARG 1895 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.19 2kvpA17 LEU 1896 H -0.07 0.55 -0.04 -0.55 8.37 8.27 2kvpA17 LEU 1896 HA -0.03 -0.02 0.46 -0.75 4.35 4.00 2kvpA17 LEU 1896 HB2 -0.08 0.19 0.26 -0.04 1.64 1.97 2kvpA17 LEU 1896 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.56 2kvpA17 LEU 1896 HG 0.02 0.13 0.02 -0.04 1.64 1.77 2kvpA17 LEU 1896 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2kvpA17 LEU 1896 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2kvpA17 ALA 1897 H -0.32 0.70 -0.12 -0.55 8.40 8.11 2kvpA17 ALA 1897 HA -0.16 0.01 0.40 -0.75 4.34 3.83 2kvpA17 ALA 1897 HB3 -0.40 0.04 0.08 -0.04 1.41 1.09 2kvpA17 SER 1898 H -0.12 0.30 -0.53 -0.55 8.46 7.57 2kvpA17 SER 1898 HA -0.06 0.07 0.54 -0.75 4.49 4.29 2kvpA17 SER 1898 HB2 -0.06 0.12 0.17 -0.04 3.95 4.13 2kvpA17 SER 1898 HB3 -0.04 0.12 0.21 -0.04 3.93 4.17 2kvpA17 GLN 1899 H -0.03 0.48 -0.09 -0.55 8.47 8.29 2kvpA17 GLN 1899 HA 0.13 0.04 0.51 -0.75 4.36 4.29 2kvpA17 GLN 1899 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 2kvpA17 GLN 1899 HB3 0.22 -0.11 0.08 -0.04 2.02 2.18 2kvpA17 GLN 1899 HG2 -0.00 0.46 0.11 -0.04 2.40 2.92 2kvpA17 GLN 1899 HG3 0.02 -0.09 -0.05 -0.04 2.39 2.23 2kvpA17 GLN 1899 HE21 -0.04 0.05 -0.01 -0.04 6.97 6.94 2kvpA17 GLN 1899 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.54 2kvpA17 ALA 1900 H -0.05 0.55 -0.13 -0.55 8.40 8.23 2kvpA17 ALA 1900 HA -0.05 -0.07 0.20 -0.75 4.34 3.67 2kvpA17 ALA 1900 HB3 -0.03 0.04 0.01 -0.04 1.41 1.38 2kvpA17 LYS 1901 H -0.07 0.29 -0.47 -0.55 8.42 7.62 2kvpA17 LYS 1901 HA -0.05 0.04 0.46 -0.75 4.32 4.01 2kvpA17 LYS 1901 HB2 -0.05 0.01 0.15 -0.04 1.87 1.93 2kvpA17 LYS 1901 HB3 -0.04 0.46 0.19 -0.04 1.79 2.35 2kvpA17 LYS 1901 HG2 -0.04 0.04 0.08 -0.04 1.46 1.50 2kvpA17 LYS 1901 HG3 -0.05 0.20 0.14 -0.04 1.46 1.70 2kvpA17 LYS 1901 HD2 -0.04 -0.10 -0.02 -0.04 1.69 1.49 2kvpA17 LYS 1901 HD3 -0.03 -0.06 0.09 -0.04 1.68 1.63 2kvpA17 LYS 1901 HE2 -0.02 0.36 0.07 -0.04 2.99 3.36 2kvpA17 LYS 1901 HE3 -0.02 -0.18 0.04 -0.04 2.99 2.78 2kvpA17 PRO 1902 HA -0.16 0.04 0.35 -0.51 4.44 4.16 2kvpA17 PRO 1902 HB2 -0.86 -0.01 -0.04 -0.04 2.28 1.33 2kvpA17 PRO 1902 HB3 -0.14 -0.05 0.03 -0.04 2.02 1.83 2kvpA17 PRO 1902 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2kvpA17 PRO 1902 HG3 -0.04 0.04 0.05 -0.04 2.03 2.03 2kvpA17 PRO 1902 HD2 -0.16 0.31 0.00 -0.04 3.68 3.79 2kvpA17 PRO 1902 HD3 -0.07 0.20 0.14 -0.04 3.65 3.88 2kvpA17 ALA 1903 H -0.41 0.66 -0.26 -0.55 8.40 7.84 2kvpA17 ALA 1903 HA -0.42 -0.05 0.30 -0.75 4.34 3.41 2kvpA17 ALA 1903 HB3 -0.13 0.01 -0.05 -0.04 1.41 1.20 2kvpA17 ALA 1904 H -0.09 0.57 -0.35 -0.55 8.40 7.99 2kvpA17 ALA 1904 HA 0.04 -0.08 0.52 -0.75 4.34 4.06 2kvpA17 ALA 1904 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2kvpA17 VAL 1905 H -0.06 0.29 -0.19 -0.55 8.24 7.73 2kvpA17 VAL 1905 HA -0.01 0.06 0.55 -0.75 4.13 3.97 2kvpA17 VAL 1905 HB -0.03 0.03 0.19 -0.04 2.12 2.28 2kvpA17 VAL 1905 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 2kvpA17 VAL 1905 HG23 -0.01 -0.03 0.13 -0.04 0.95 1.00 2kvpA17 ALA 1906 H -0.05 0.39 -0.31 -0.55 8.40 7.88 2kvpA17 ALA 1906 HA 0.06 0.05 0.43 -0.75 4.34 4.12 2kvpA17 ALA 1906 HB3 0.05 -0.06 -0.09 -0.04 1.41 1.28 2kvpA17 ALA 1907 H 0.10 0.27 -0.50 -0.55 8.40 7.72 2kvpA17 ALA 1907 HA -0.01 -0.06 0.49 -0.75 4.34 4.01 2kvpA17 ALA 1907 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2kvpA17 GLU 1908 H -0.31 0.14 0.22 -0.55 8.60 8.10 2kvpA17 GLU 1908 HA -0.06 0.16 0.44 -0.75 4.29 4.07 2kvpA17 GLU 1908 HB2 -0.16 0.03 0.12 -0.04 2.09 2.05 2kvpA17 GLU 1908 HB3 -0.08 -0.01 0.16 -0.04 1.99 2.02 2kvpA17 GLU 1908 HG2 -0.26 -0.03 0.18 -0.04 2.34 2.19 2kvpA17 GLU 1908 HG3 -0.12 0.01 0.12 -0.04 2.34 2.31 2kvpA17 ASN 1909 H -0.11 0.08 -0.19 -0.55 8.53 7.76 2kvpA17 ASN 1909 HA -0.04 0.22 0.87 -0.75 4.76 5.05 2kvpA17 ASN 1909 HB2 -0.07 0.15 -0.10 -0.04 2.88 2.83 2kvpA17 ASN 1909 HB3 -0.08 -0.05 0.08 -0.04 2.79 2.71 2kvpA17 ASN 1909 HD21 -0.06 0.09 -0.01 -0.04 7.03 7.02 2kvpA17 ASN 1909 HD22 -0.04 0.05 0.02 -0.04 7.74 7.73 2kvpA17 GLU 1910 H -0.02 0.24 0.15 -0.55 8.60 8.43 2kvpA17 GLU 1910 HA -0.00 0.21 0.43 -0.75 4.29 4.16 2kvpA17 GLU 1910 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 2kvpA17 GLU 1910 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.02 2kvpA17 GLU 1910 HG2 -0.00 -0.04 -0.16 -0.04 2.34 2.10 2kvpA17 GLU 1910 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 2kvpA17 GLU 1911 H -0.02 0.10 -0.18 -0.55 8.60 7.95 2kvpA17 GLU 1911 HA 0.01 0.10 0.37 -0.75 4.29 4.02 2kvpA17 GLU 1911 HB2 -0.04 -0.01 0.03 -0.04 2.09 2.03 2kvpA17 GLU 1911 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 2kvpA17 GLU 1911 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 2kvpA17 GLU 1911 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 2kvpA17 ILE 1912 H -0.02 0.10 -0.33 -0.55 8.25 7.45 2kvpA17 ILE 1912 HA 0.04 0.10 0.46 -0.75 4.18 4.03 2kvpA17 ILE 1912 HB -0.07 0.06 0.19 -0.04 1.89 2.04 2kvpA17 ILE 1912 HG12 -0.08 -0.13 0.03 -0.04 1.49 1.27 2kvpA17 ILE 1912 HG13 -0.15 0.07 0.07 -0.04 1.21 1.15 2kvpA17 ILE 1912 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.86 2kvpA17 ILE 1912 HD13 -0.08 0.02 -0.18 -0.04 0.88 0.60 2kvpA17 GLY 1913 H 0.03 0.46 -0.02 -0.55 8.43 8.35 2kvpA17 GLY 1913 HA2 0.09 0.02 0.49 -0.51 4.01 4.11 2kvpA17 GLY 1913 HA3 0.04 0.26 0.46 -0.51 4.01 4.26 2kvpA17 ALA 1914 H 0.05 0.81 -0.02 -0.55 8.40 8.69 2kvpA17 ALA 1914 HA 0.04 0.05 0.45 -0.75 4.34 4.13 2kvpA17 ALA 1914 HB3 0.02 0.01 0.08 -0.04 1.41 1.49 2kvpA17 HIS 1915 H 0.17 0.53 -0.29 -0.55 8.41 8.28 2kvpA17 HIS 1915 HA 0.11 -0.03 0.36 -0.75 4.63 4.32 2kvpA17 HIS 1915 HB2 0.04 0.22 0.22 -0.04 3.26 3.70 2kvpA17 HIS 1915 HB3 0.06 0.11 0.16 -0.04 3.20 3.49 2kvpA17 HIS 1915 HD2 0.06 -0.02 0.01 -0.04 6.97 6.97 2kvpA17 HIS 1915 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.64 2kvpA17 ILE 1916 H 0.16 0.58 -0.21 -0.55 8.25 8.22 2kvpA17 ILE 1916 HA 0.06 -0.00 0.40 -0.75 4.18 3.88 2kvpA17 ILE 1916 HB 0.08 0.18 0.19 -0.04 1.89 2.31 2kvpA17 ILE 1916 HG12 0.16 -0.10 -0.13 -0.04 1.49 1.39 2kvpA17 ILE 1916 HG13 0.20 0.35 0.04 -0.04 1.21 1.76 2kvpA17 ILE 1916 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 2kvpA17 ILE 1916 HD13 0.29 -0.03 -0.18 -0.04 0.88 0.92 2kvpA17 LYS 1917 H 0.06 0.62 -0.01 -0.55 8.42 8.54 2kvpA17 LYS 1917 HA 0.03 -0.00 0.32 -0.75 4.32 3.91 2kvpA17 LYS 1917 HB2 0.04 -0.01 -0.04 -0.04 1.87 1.82 2kvpA17 LYS 1917 HB3 0.02 0.06 0.05 -0.04 1.79 1.87 2kvpA17 LYS 1917 HG2 0.04 0.18 0.09 -0.04 1.46 1.72 2kvpA17 LYS 1917 HG3 0.07 0.13 0.22 -0.04 1.46 1.84 2kvpA17 LYS 1917 HD2 0.02 -0.10 -0.00 -0.04 1.69 1.57 2kvpA17 LYS 1917 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 2kvpA17 LYS 1917 HE2 0.01 0.05 -0.07 -0.04 2.99 2.95 2kvpA17 LYS 1917 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 2kvpA17 HIS 1918 H 0.13 0.67 -0.21 -0.55 8.41 8.45 2kvpA17 HIS 1918 HA 0.03 0.02 0.37 -0.75 4.63 4.29 2kvpA17 HIS 1918 HB2 0.02 0.10 0.10 -0.04 3.26 3.44 2kvpA17 HIS 1918 HB3 -0.02 0.06 0.07 -0.04 3.20 3.26 2kvpA17 HIS 1918 HD2 0.04 0.00 0.04 -0.04 6.97 7.01 2kvpA17 HIS 1918 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2kvpA17 ARG 1919 H -0.01 0.56 -0.26 -0.55 8.46 8.19 2kvpA17 ARG 1919 HA -0.12 0.03 0.63 -0.75 4.34 4.12 2kvpA17 ARG 1919 HB2 -0.05 0.16 0.16 -0.04 1.90 2.12 2kvpA17 ARG 1919 HB3 -0.03 -0.13 -0.05 -0.04 1.80 1.55 2kvpA17 ARG 1919 HG2 -0.38 0.21 0.09 -0.04 1.67 1.55 2kvpA17 ARG 1919 HG3 -0.32 0.09 -0.05 -0.04 1.67 1.35 2kvpA17 ARG 1919 HD2 -0.26 -0.01 -0.03 -0.04 3.22 2.88 2kvpA17 ARG 1919 HD3 -0.00 -0.09 -0.06 -0.04 3.22 3.02 2kvpA17 VAL 1920 H 0.02 0.49 -0.22 -0.55 8.24 7.98 2kvpA17 VAL 1920 HA 0.12 -0.00 0.64 -0.75 4.13 4.13 2kvpA17 VAL 1920 HB 0.03 0.21 0.12 -0.04 2.12 2.44 2kvpA17 VAL 1920 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 2kvpA17 VAL 1920 HG23 0.02 0.11 -0.02 -0.04 0.95 1.01 2kvpA17 GLN 1921 H 0.04 0.46 -0.25 -0.55 8.47 8.17 2kvpA17 GLN 1921 HA 0.02 0.03 0.46 -0.75 4.36 4.11 2kvpA17 GLN 1921 HB2 0.00 0.27 0.13 -0.04 2.15 2.50 2kvpA17 GLN 1921 HB3 0.10 -0.08 0.06 -0.04 2.02 2.06 2kvpA17 GLN 1921 HG2 0.08 0.44 0.14 -0.04 2.40 3.03 2kvpA17 GLN 1921 HG3 0.19 -0.05 0.01 -0.04 2.39 2.50 2kvpA17 GLN 1921 HE21 0.06 0.09 0.02 -0.04 6.97 7.10 2kvpA17 GLN 1921 HE22 0.13 -0.04 -0.01 -0.04 7.69 7.72 2kvpA17 GLU 1922 H -0.03 0.30 -0.53 -0.55 8.60 7.79 2kvpA17 GLU 1922 HA 0.03 0.04 0.42 -0.75 4.29 4.03 2kvpA17 GLU 1922 HB2 -0.02 0.22 0.19 -0.04 2.09 2.44 2kvpA17 GLU 1922 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.92 2kvpA17 GLU 1922 HG2 -0.13 0.17 0.27 -0.04 2.34 2.61 2kvpA17 GLU 1922 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.38 2kvpA17 LEU 1923 H -0.01 0.40 -0.15 -0.55 8.37 8.07 2kvpA17 LEU 1923 HA -0.15 -0.08 0.52 -0.75 4.35 3.89 2kvpA17 LEU 1923 HB2 -0.19 0.17 0.05 -0.04 1.64 1.63 2kvpA17 LEU 1923 HB3 -0.26 -0.06 0.12 -0.04 1.64 1.40 2kvpA17 LEU 1923 HG 0.04 0.17 0.14 -0.04 1.64 1.95 2kvpA17 LEU 1923 HD13 0.15 0.00 0.04 -0.04 0.93 1.08 2kvpA17 LEU 1923 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 2kvpA17 GLY 1924 H -0.09 0.43 -0.44 -0.55 8.43 7.79 2kvpA17 GLY 1924 HA2 -0.38 0.00 0.36 -0.51 4.01 3.48 2kvpA17 GLY 1924 HA3 -0.15 0.10 0.29 -0.51 4.01 3.74 2kvpA17 HIS 1925 H -0.12 0.42 -0.38 -0.55 8.41 7.79 2kvpA17 HIS 1925 HA -0.05 0.12 0.79 -0.75 4.63 4.74 2kvpA17 HIS 1925 HB2 -0.05 0.09 0.16 -0.04 3.26 3.43 2kvpA17 HIS 1925 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.10 2kvpA17 HIS 1925 HD2 -0.02 0.06 -0.09 -0.04 6.97 6.87 2kvpA17 HIS 1925 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2kvpA17 GLY 1926 H -0.02 0.76 0.20 -0.55 8.43 8.82 2kvpA17 GLY 1926 HA2 -0.02 0.06 0.44 -0.51 4.01 3.97 2kvpA17 GLY 1926 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 2kvpA17 CYS 1927 H -0.19 0.45 0.18 -0.55 8.50 8.40 2kvpA17 CYS 1927 HA -0.11 -0.01 0.43 -0.75 4.58 4.14 2kvpA17 CYS 1927 HB2 -0.48 0.32 0.09 -0.04 2.97 2.86 2kvpA17 CYS 1927 HB3 -0.21 -0.03 -0.02 -0.04 2.97 2.66 2kvpA17 SER 1928 H -0.17 0.33 -0.54 -0.55 8.46 7.53 2kvpA17 SER 1928 HA -0.06 -0.03 0.41 -0.75 4.49 4.06 2kvpA17 SER 1928 HB2 -0.09 0.36 0.14 -0.04 3.95 4.31 2kvpA17 SER 1928 HB3 -0.03 0.15 0.08 -0.04 3.93 4.09 2kvpA17 ALA 1929 H -0.04 0.49 -0.26 -0.55 8.40 8.05 2kvpA17 ALA 1929 HA -0.01 -0.00 0.39 -0.75 4.34 3.96 2kvpA17 ALA 1929 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 2kvpA17 LEU 1930 H -0.05 0.66 -0.11 -0.55 8.37 8.33 2kvpA17 LEU 1930 HA -0.03 0.01 0.37 -0.75 4.35 3.94 2kvpA17 LEU 1930 HB2 -0.05 0.17 0.12 -0.04 1.64 1.84 2kvpA17 LEU 1930 HB3 -0.05 0.03 0.08 -0.04 1.64 1.66 2kvpA17 LEU 1930 HG -0.04 -0.04 -0.20 -0.04 1.64 1.32 2kvpA17 LEU 1930 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 2kvpA17 LEU 1930 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2kvpA17 VAL 1931 H -0.04 0.73 -0.05 -0.55 8.24 8.33 2kvpA17 VAL 1931 HA -0.02 0.04 0.38 -0.75 4.13 3.78 2kvpA17 VAL 1931 HB -0.01 -0.05 0.03 -0.04 2.12 2.04 2kvpA17 VAL 1931 HG13 -0.03 0.04 0.09 -0.04 0.97 1.03 2kvpA17 VAL 1931 HG23 -0.02 0.05 0.04 -0.04 0.95 0.97 2kvpA17 THR 1932 H -0.02 0.53 -0.26 -0.55 8.28 7.98 2kvpA17 THR 1932 HA -0.01 -0.09 0.41 -0.75 4.39 3.95 2kvpA17 THR 1932 HB -0.01 0.15 0.16 -0.04 4.32 4.58 2kvpA17 THR 1932 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 2kvpA17 LYS 1933 H -0.02 0.62 -0.21 -0.55 8.42 8.26 2kvpA17 LYS 1933 HA -0.01 -0.01 0.41 -0.75 4.32 3.95 2kvpA17 LYS 1933 HB2 -0.02 0.18 0.14 -0.04 1.87 2.13 2kvpA17 LYS 1933 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 2kvpA17 LYS 1933 HG2 -0.04 -0.02 -0.15 -0.04 1.46 1.21 2kvpA17 LYS 1933 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.33 2kvpA17 LYS 1933 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2kvpA17 LYS 1933 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2kvpA17 LYS 1933 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2kvpA17 LYS 1933 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 2kvpA17 ALA 1934 H -0.01 0.62 -0.12 -0.55 8.40 8.34 2kvpA17 ALA 1934 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2kvpA17 ALA 1934 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2kvpA17 GLY 1935 H -0.01 0.54 -0.21 -0.55 8.43 8.21 2kvpA17 GLY 1935 HA2 -0.00 0.04 0.43 -0.51 4.01 3.96 2kvpA17 GLY 1935 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 2kvpA17 ALA 1936 H -0.00 0.45 -0.23 -0.55 8.40 8.07 2kvpA17 ALA 1936 HA 0.01 0.02 0.45 -0.75 4.34 4.06 2kvpA17 ALA 1936 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2kvpA17 LEU 1937 H -0.00 0.45 -0.32 -0.55 8.37 7.95 2kvpA17 LEU 1937 HA 0.01 0.03 0.40 -0.75 4.35 4.03 2kvpA17 LEU 1937 HB2 -0.01 0.08 0.02 -0.04 1.64 1.69 2kvpA17 LEU 1937 HB3 -0.00 0.09 0.15 -0.04 1.64 1.84 2kvpA17 LEU 1937 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 2kvpA17 LEU 1937 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 2kvpA17 LEU 1937 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2kvpA17 GLN 1938 H 0.00 0.67 -0.05 -0.55 8.47 8.54 2kvpA17 GLN 1938 HA 0.00 0.00 0.35 -0.75 4.36 3.96 2kvpA17 GLN 1938 HB2 0.00 0.08 0.13 -0.04 2.15 2.32 2kvpA17 GLN 1938 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 2kvpA17 GLN 1938 HG2 -0.00 0.05 0.00 -0.04 2.40 2.41 2kvpA17 GLN 1938 HG3 -0.00 0.19 0.08 -0.04 2.39 2.61 2kvpA17 GLN 1938 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 2kvpA17 GLN 1938 HE22 0.00 0.36 0.16 -0.04 7.69 8.16 2kvpA17 CYS 1939 H 0.00 0.21 -0.69 -0.55 8.50 7.48 2kvpA17 CYS 1939 HA 0.00 0.01 0.47 -0.75 4.58 4.31 2kvpA17 CYS 1939 HB2 0.01 0.26 0.10 -0.04 2.97 3.29 2kvpA17 CYS 1939 HB3 0.01 -0.08 0.05 -0.04 2.97 2.91 2kvpA17 SER 1940 H 0.01 0.34 -0.46 -0.55 8.46 7.80 2kvpA17 SER 1940 HA 0.01 0.11 0.57 -0.75 4.49 4.42 2kvpA17 SER 1940 HB2 0.01 -0.01 0.15 -0.04 3.95 4.07 2kvpA17 SER 1940 HB3 0.01 -0.12 0.17 -0.04 3.93 3.95 2kvpA17 PRO 1941 HA 0.00 0.12 0.35 -0.51 4.44 4.41 2kvpA17 PRO 1941 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 2kvpA17 PRO 1941 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2kvpA17 PRO 1941 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 2kvpA17 PRO 1941 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2kvpA17 PRO 1941 HD2 0.00 0.02 0.06 -0.04 3.68 3.72 2kvpA17 PRO 1941 HD3 0.00 0.31 -0.37 -0.04 3.65 3.56 2kvpA17 SER 1942 H 0.01 0.05 -0.57 -0.55 8.46 7.40 2kvpA17 SER 1942 HA 0.01 0.11 0.36 -0.75 4.49 4.22 2kvpA17 SER 1942 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2kvpA17 SER 1942 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 2kvpA17 ASP 1943 H 0.02 0.61 -0.24 -0.55 8.40 8.24 2kvpA17 ASP 1943 HA 0.03 -0.03 0.44 -0.75 4.63 4.32 2kvpA17 ASP 1943 HB2 0.03 0.09 0.17 -0.04 2.71 2.96 2kvpA17 ASP 1943 HB3 0.04 0.04 0.19 -0.04 2.70 2.93 2kvpA17 VAL 1944 H 0.05 0.17 0.30 -0.55 8.24 8.21 2kvpA17 VAL 1944 HA 0.02 0.20 0.40 -0.75 4.13 4.00 2kvpA17 VAL 1944 HB 0.06 -0.07 0.15 -0.04 2.12 2.23 2kvpA17 VAL 1944 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 2kvpA17 VAL 1944 HG23 0.02 0.05 0.13 -0.04 0.95 1.11 2kvpA17 TYR 1945 H 0.16 0.09 -0.02 -0.55 8.29 7.97 2kvpA17 TYR 1945 HA -0.00 0.11 0.34 -0.75 4.56 4.25 2kvpA17 TYR 1945 HB2 -0.00 0.03 0.12 -0.04 3.06 3.17 2kvpA17 TYR 1945 HB3 -0.00 -0.02 0.08 -0.04 2.98 3.00 2kvpA17 TYR 1945 HD2 -0.00 0.00 -0.05 -0.04 7.15 7.06 2kvpA17 TYR 1945 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2kvpA17 THR 1946 H 0.12 0.09 -0.20 -0.55 8.28 7.73 2kvpA17 THR 1946 HA -0.03 0.05 0.38 -0.75 4.39 4.03 2kvpA17 THR 1946 HB 0.03 0.16 0.03 -0.04 4.32 4.50 2kvpA17 THR 1946 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 2kvpA17 LYS 1947 H 0.00 0.36 -0.33 -0.55 8.42 7.91 2kvpA17 LYS 1947 HA -0.02 0.02 0.41 -0.75 4.32 3.98 2kvpA17 LYS 1947 HB2 0.00 0.20 0.12 -0.04 1.87 2.15 2kvpA17 LYS 1947 HB3 -0.00 0.04 0.17 -0.04 1.79 1.96 2kvpA17 LYS 1947 HG2 -0.01 -0.09 -0.19 -0.04 1.46 1.13 2kvpA17 LYS 1947 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 2kvpA17 LYS 1947 HD2 -0.00 0.11 -0.17 -0.04 1.69 1.58 2kvpA17 LYS 1947 HD3 0.00 0.14 0.02 -0.04 1.68 1.79 2kvpA17 LYS 1947 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2kvpA17 LYS 1947 HE3 -0.00 -0.08 -0.05 -0.04 2.99 2.81 2kvpA17 LYS 1948 H -0.05 0.69 -0.09 -0.55 8.42 8.42 2kvpA17 LYS 1948 HA -0.05 0.03 0.44 -0.75 4.32 3.99 2kvpA17 LYS 1948 HB2 -0.04 0.07 0.13 -0.04 1.87 1.99 2kvpA17 LYS 1948 HB3 -0.14 0.07 0.15 -0.04 1.79 1.83 2kvpA17 LYS 1948 HG2 -0.09 -0.05 -0.11 -0.04 1.46 1.18 2kvpA17 LYS 1948 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 2kvpA17 LYS 1948 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.56 2kvpA17 LYS 1948 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 2kvpA17 LYS 1948 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2kvpA17 LYS 1948 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 2kvpA17 GLU 1949 H -0.18 0.56 -0.19 -0.55 8.60 8.24 2kvpA17 GLU 1949 HA -0.14 0.01 0.47 -0.75 4.29 3.87 2kvpA17 GLU 1949 HB2 -0.14 0.15 0.14 -0.04 2.09 2.21 2kvpA17 GLU 1949 HB3 -0.12 -0.06 0.03 -0.04 1.99 1.81 2kvpA17 GLU 1949 HG2 -0.36 -0.05 0.03 -0.04 2.34 1.92 2kvpA17 GLU 1949 HG3 -0.59 0.33 0.07 -0.04 2.34 2.12 2kvpA17 LEU 1950 H -0.07 0.51 -0.28 -0.55 8.37 7.99 2kvpA17 LEU 1950 HA -0.04 0.01 0.57 -0.75 4.35 4.13 2kvpA17 LEU 1950 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 2kvpA17 LEU 1950 HB3 -0.03 0.20 0.13 -0.04 1.64 1.90 2kvpA17 LEU 1950 HG -0.03 -0.08 0.04 -0.04 1.64 1.53 2kvpA17 LEU 1950 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2kvpA17 LEU 1950 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.50 2kvpA17 ILE 1951 H -0.05 0.60 -0.10 -0.55 8.25 8.15 2kvpA17 ILE 1951 HA -0.03 -0.01 0.48 -0.75 4.18 3.87 2kvpA17 ILE 1951 HB -0.04 0.21 0.24 -0.04 1.89 2.26 2kvpA17 ILE 1951 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.51 2kvpA17 ILE 1951 HG13 -0.03 0.28 0.09 -0.04 1.21 1.51 2kvpA17 ILE 1951 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.78 2kvpA17 ILE 1951 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2kvpA17 GLU 1952 H -0.06 0.60 -0.20 -0.55 8.60 8.40 2kvpA17 GLU 1952 HA -0.04 0.01 0.47 -0.75 4.29 3.97 2kvpA17 GLU 1952 HB2 -0.07 0.17 0.22 -0.04 2.09 2.37 2kvpA17 GLU 1952 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.86 2kvpA17 GLU 1952 HG2 -0.07 0.24 0.06 -0.04 2.34 2.54 2kvpA17 GLU 1952 HG3 -0.08 -0.05 -0.00 -0.04 2.34 2.17 2kvpA17 CYS 1953 H -0.05 0.68 -0.09 -0.55 8.50 8.49 2kvpA17 CYS 1953 HA -0.04 -0.02 0.42 -0.75 4.58 4.19 2kvpA17 CYS 1953 HB2 -0.04 0.12 0.21 -0.04 2.97 3.23 2kvpA17 CYS 1953 HB3 -0.04 -0.08 0.03 -0.04 2.97 2.84 2kvpA17 ALA 1954 H -0.04 0.72 -0.26 -0.55 8.40 8.28 2kvpA17 ALA 1954 HA -0.03 -0.05 0.39 -0.75 4.34 3.90 2kvpA17 ALA 1954 HB3 -0.03 0.08 0.14 -0.04 1.41 1.56 2kvpA17 ARG 1955 H -0.03 0.61 -0.05 -0.55 8.46 8.44 2kvpA17 ARG 1955 HA -0.03 0.00 0.40 -0.75 4.34 3.95 2kvpA17 ARG 1955 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.84 2kvpA17 ARG 1955 HB3 -0.03 0.01 0.12 -0.04 1.80 1.86 2kvpA17 ARG 1955 HG2 -0.03 0.20 0.31 -0.04 1.67 2.11 2kvpA17 ARG 1955 HG3 -0.03 0.03 0.05 -0.04 1.67 1.68 2kvpA17 ARG 1955 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2kvpA17 ARG 1955 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 2kvpA17 ARG 1956 H -0.04 0.54 -0.31 -0.55 8.46 8.10 2kvpA17 ARG 1956 HA -0.04 0.02 0.44 -0.75 4.34 4.00 2kvpA17 ARG 1956 HB2 -0.04 0.13 0.18 -0.04 1.90 2.13 2kvpA17 ARG 1956 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.68 2kvpA17 ARG 1956 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.54 2kvpA17 ARG 1956 HG3 -0.03 0.41 0.09 -0.04 1.67 2.10 2kvpA17 ARG 1956 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.03 2kvpA17 ARG 1956 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2kvpA17 VAL 1957 H -0.05 0.68 -0.04 -0.55 8.24 8.28 2kvpA17 VAL 1957 HA -0.06 -0.01 0.46 -0.75 4.13 3.76 2kvpA17 VAL 1957 HB -0.05 0.14 0.15 -0.04 2.12 2.32 2kvpA17 VAL 1957 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 2kvpA17 VAL 1957 HG23 -0.06 0.05 -0.08 -0.04 0.95 0.82 2kvpA17 SER 1958 H -0.05 0.71 -0.10 -0.55 8.46 8.48 2kvpA17 SER 1958 HA -0.04 -0.03 0.43 -0.75 4.49 4.10 2kvpA17 SER 1958 HB2 -0.04 0.15 0.12 -0.04 3.95 4.14 2kvpA17 SER 1958 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 2kvpA17 GLU 1959 H -0.08 0.46 -0.37 -0.55 8.60 8.07 2kvpA17 GLU 1959 HA -0.15 0.01 0.48 -0.75 4.29 3.87 2kvpA17 GLU 1959 HB2 -0.11 0.24 0.19 -0.04 2.09 2.37 2kvpA17 GLU 1959 HB3 -0.19 -0.07 0.06 -0.04 1.99 1.74 2kvpA17 GLU 1959 HG2 -0.07 -0.08 0.05 -0.04 2.34 2.21 2kvpA17 GLU 1959 HG3 -0.06 0.41 0.15 -0.04 2.34 2.80 2kvpA17 LYS 1960 H -0.12 0.37 -0.30 -0.55 8.42 7.82 2kvpA17 LYS 1960 HA -0.18 0.04 0.46 -0.75 4.32 3.89 2kvpA17 LYS 1960 HB2 -0.06 0.14 0.18 -0.04 1.87 2.09 2kvpA17 LYS 1960 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.72 2kvpA17 LYS 1960 HG2 -0.07 0.39 0.14 -0.04 1.46 1.87 2kvpA17 LYS 1960 HG3 -0.04 -0.08 -0.07 -0.04 1.46 1.23 2kvpA17 LYS 1960 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2kvpA17 LYS 1960 HD3 -0.08 -0.02 -0.08 -0.04 1.68 1.46 2kvpA17 LYS 1960 HE2 -0.03 0.07 -0.01 -0.04 2.99 2.97 2kvpA17 LYS 1960 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 2kvpA17 VAL 1961 H -0.07 0.58 -0.05 -0.55 8.24 8.15 2kvpA17 VAL 1961 HA -0.00 0.00 0.41 -0.75 4.13 3.79 2kvpA17 VAL 1961 HB -0.03 0.15 0.12 -0.04 2.12 2.33 2kvpA17 VAL 1961 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 2kvpA17 VAL 1961 HG23 -0.02 0.08 0.04 -0.04 0.95 1.01 2kvpA17 SER 1962 H -0.08 0.44 -0.31 -0.55 8.46 7.96 2kvpA17 SER 1962 HA 0.02 0.01 0.40 -0.75 4.49 4.16 2kvpA17 SER 1962 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 2kvpA17 SER 1962 HB3 -0.15 0.26 0.15 -0.04 3.93 4.14 2kvpA17 HIS 1963 H -0.08 0.36 -0.32 -0.55 8.41 7.83 2kvpA17 HIS 1963 HA 0.03 0.03 0.45 -0.75 4.63 4.39 2kvpA17 HIS 1963 HB2 -0.03 0.14 0.19 -0.04 3.26 3.53 2kvpA17 HIS 1963 HB3 -0.04 -0.04 0.07 -0.04 3.20 3.15 2kvpA17 HIS 1963 HD2 0.03 -0.06 -0.16 -0.04 6.97 6.74 2kvpA17 HIS 1963 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 2kvpA17 VAL 1964 H 0.05 0.52 -0.09 -0.55 8.24 8.17 2kvpA17 VAL 1964 HA 0.03 0.07 0.56 -0.75 4.13 4.03 2kvpA17 VAL 1964 HB 0.03 0.07 0.19 -0.04 2.12 2.37 2kvpA17 VAL 1964 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.83 2kvpA17 VAL 1964 HG23 0.03 0.07 -0.09 -0.04 0.95 0.91 2kvpA17 LEU 1965 H 0.05 0.77 0.02 -0.55 8.37 8.67 2kvpA17 LEU 1965 HA 0.05 -0.01 0.42 -0.75 4.35 4.06 2kvpA17 LEU 1965 HB2 0.05 0.13 0.16 -0.04 1.64 1.94 2kvpA17 LEU 1965 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 2kvpA17 LEU 1965 HG 0.03 0.08 0.07 -0.04 1.64 1.78 2kvpA17 LEU 1965 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2kvpA17 LEU 1965 HD23 0.03 -0.01 0.07 -0.04 0.89 0.94 2kvpA17 ALA 1966 H 0.10 0.51 -0.28 -0.55 8.40 8.19 2kvpA17 ALA 1966 HA 0.09 -0.01 0.38 -0.75 4.34 4.06 2kvpA17 ALA 1966 HB3 0.13 0.05 0.10 -0.04 1.41 1.65 2kvpA17 ALA 1967 H 0.13 0.41 -0.46 -0.55 8.40 7.93 2kvpA17 ALA 1967 HA 0.43 -0.00 0.36 -0.75 4.34 4.37 2kvpA17 ALA 1967 HB3 0.13 0.07 0.04 -0.04 1.41 1.61 2kvpA17 LEU 1968 H 0.13 0.41 -0.24 -0.55 8.37 8.12 2kvpA17 LEU 1968 HA 0.35 0.03 0.51 -0.75 4.35 4.49 2kvpA17 LEU 1968 HB2 0.06 0.18 0.17 -0.04 1.64 2.01 2kvpA17 LEU 1968 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 2kvpA17 LEU 1968 HG -0.05 -0.01 0.07 -0.04 1.64 1.60 2kvpA17 LEU 1968 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.63 2kvpA17 LEU 1968 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 2kvpA17 GLN 1969 H 0.12 0.47 -0.11 -0.55 8.47 8.41 2kvpA17 GLN 1969 HA 0.11 0.00 0.40 -0.75 4.36 4.12 2kvpA17 GLN 1969 HB2 0.08 0.08 0.14 -0.04 2.15 2.41 2kvpA17 GLN 1969 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 2kvpA17 GLN 1969 HG2 0.07 0.39 0.03 -0.04 2.40 2.85 2kvpA17 GLN 1969 HG3 0.06 -0.05 -0.05 -0.04 2.39 2.31 2kvpA17 GLN 1969 HE21 0.07 0.01 -0.09 -0.04 6.97 6.92 2kvpA17 GLN 1969 HE22 0.05 -0.04 -0.08 -0.04 7.69 7.58 2kvpA17 ALA 1970 H 0.12 0.51 -0.32 -0.55 8.40 8.17 2kvpA17 ALA 1970 HA 0.02 0.07 0.46 -0.75 4.34 4.13 2kvpA17 ALA 1970 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 2kvpA17 GLY 1971 H 0.16 0.24 -0.41 -0.55 8.43 7.88 2kvpA17 GLY 1971 HA2 -0.21 -0.03 0.49 -0.51 4.01 3.76 2kvpA17 GLY 1971 HA3 -0.28 -0.01 0.32 -0.51 4.01 3.53 2kvpA17 ASN 1972 H 0.16 0.36 -0.21 -0.55 8.53 8.30 2kvpA17 ASN 1972 HA -0.00 -0.03 0.63 -0.75 4.76 4.60 2kvpA17 ASN 1972 HB2 0.38 -0.06 0.05 -0.04 2.88 3.21 2kvpA17 ASN 1972 HB3 0.16 0.11 0.13 -0.04 2.79 3.14 2kvpA17 ASN 1972 HD21 0.07 -0.01 -0.05 -0.04 7.03 7.00 2kvpA17 ASN 1972 HD22 0.09 0.02 -0.03 -0.04 7.74 7.78 2kvpA17 ARG 1973 H -0.02 0.10 0.11 -0.55 8.46 8.10 2kvpA17 ARG 1973 HA -0.01 0.23 0.39 -0.75 4.34 4.19 2kvpA17 ARG 1973 HB2 -0.04 0.06 0.05 -0.04 1.90 1.93 2kvpA17 ARG 1973 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 2kvpA17 ARG 1973 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 2kvpA17 ARG 1973 HG3 -0.02 0.04 0.05 -0.04 1.67 1.70 2kvpA17 ARG 1973 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 2kvpA17 ARG 1973 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18