============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 82.926 48.138 2.468 -99.200 -91.000 TYR 32 0.840 91.526 41.888 7.535 -99.200 -91.000 PHE 35 1.000 86.325 46.347 7.198 -99.200 -91.000 PHE 39 1.000 81.394 44.342 6.919 -99.200 -91.000 TYR 65 0.840 78.654 39.896 4.534 -99.200 -91.000 TYR 69 0.840 85.360 38.438 6.525 -99.200 -91.000 HIS 74 0.900 93.878 31.999 -0.187 -99.200 -91.000 TYR 81 0.840 91.020 48.696 5.554 -99.200 -91.000 PHE 84 1.000 86.246 42.510 4.006 -99.200 -91.000 HIS 87 0.900 89.272 41.241 -4.436 -99.200 -91.000 PHE 88 1.000 81.298 44.262 1.700 -99.200 -91.000 HIS 102 0.900 88.575 49.368 -11.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nlxH1 ALA 1804 HA 0.00 0.09 0.24 -0.75 4.34 3.92 1nlxH1 ALA 1804 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 1nlxH1 THR 1805 H 0.00 0.16 0.17 -0.55 8.28 8.06 1nlxH1 THR 1805 HA -0.00 0.18 0.69 -0.75 4.39 4.51 1nlxH1 THR 1805 HB 0.00 0.01 0.03 -0.04 4.32 4.33 1nlxH1 THR 1805 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 1nlxH1 THR 1806 H 0.00 0.14 -0.00 -0.55 8.28 7.87 1nlxH1 THR 1806 HA 0.01 0.12 0.48 -0.75 4.39 4.24 1nlxH1 THR 1806 HB 0.01 0.07 0.02 -0.04 4.32 4.38 1nlxH1 THR 1806 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1nlxH1 GLU 1807 H 0.01 0.22 -0.24 -0.55 8.60 8.04 1nlxH1 GLU 1807 HA 0.01 0.04 0.34 -0.75 4.29 3.92 1nlxH1 GLU 1807 HB2 0.01 0.08 0.08 -0.04 2.09 2.21 1nlxH1 GLU 1807 HB3 0.01 0.12 -0.06 -0.04 1.99 2.02 1nlxH1 GLU 1807 HG2 0.01 0.14 0.03 -0.04 2.34 2.48 1nlxH1 GLU 1807 HG3 0.01 -0.06 -0.13 -0.04 2.34 2.11 1nlxH1 GLU 1808 H 0.00 0.16 -0.44 -0.55 8.60 7.78 1nlxH1 GLU 1808 HA 0.00 0.04 0.36 -0.75 4.29 3.94 1nlxH1 GLU 1808 HB2 -0.00 0.04 0.13 -0.04 2.09 2.21 1nlxH1 GLU 1808 HB3 -0.00 0.13 0.08 -0.04 1.99 2.15 1nlxH1 GLU 1808 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1nlxH1 GLU 1808 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1nlxH1 GLN 1809 H 0.01 0.38 -0.17 -0.55 8.47 8.13 1nlxH1 GLN 1809 HA 0.01 0.06 0.40 -0.75 4.36 4.07 1nlxH1 GLN 1809 HB2 0.01 0.10 0.22 -0.04 2.15 2.44 1nlxH1 GLN 1809 HB3 0.01 -0.04 0.00 -0.04 2.02 1.96 1nlxH1 GLN 1809 HG2 0.00 0.02 0.07 -0.04 2.40 2.46 1nlxH1 GLN 1809 HG3 0.00 0.20 0.16 -0.04 2.39 2.71 1nlxH1 GLN 1809 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 1nlxH1 GLN 1809 HE22 0.00 0.05 0.02 -0.04 7.69 7.72 1nlxH1 LYS 1810 H 0.02 0.63 -0.08 -0.55 8.42 8.43 1nlxH1 LYS 1810 HA 0.03 -0.01 0.39 -0.75 4.32 3.97 1nlxH1 LYS 1810 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1nlxH1 LYS 1810 HB3 0.02 0.13 0.11 -0.04 1.79 2.01 1nlxH1 LYS 1810 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.25 1nlxH1 LYS 1810 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 1nlxH1 LYS 1810 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1nlxH1 LYS 1810 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1nlxH1 LYS 1810 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1nlxH1 LYS 1810 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1nlxH1 LEU 1811 H 0.02 0.61 -0.21 -0.55 8.37 8.25 1nlxH1 LEU 1811 HA 0.04 -0.04 0.44 -0.75 4.35 4.04 1nlxH1 LEU 1811 HB2 0.02 0.16 0.15 -0.04 1.64 1.93 1nlxH1 LEU 1811 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1nlxH1 LEU 1811 HG 0.02 0.12 0.01 -0.04 1.64 1.75 1nlxH1 LEU 1811 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1nlxH1 LEU 1811 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1nlxH1 ILE 1812 H 0.02 0.59 -0.15 -0.55 8.25 8.16 1nlxH1 ILE 1812 HA 0.04 -0.03 0.41 -0.75 4.18 3.85 1nlxH1 ILE 1812 HB 0.02 0.14 0.14 -0.04 1.89 2.14 1nlxH1 ILE 1812 HG12 0.00 0.43 0.14 -0.04 1.49 2.02 1nlxH1 ILE 1812 HG13 -0.01 -0.02 -0.01 -0.04 1.21 1.13 1nlxH1 ILE 1812 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1nlxH1 ILE 1812 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.74 1nlxH1 GLU 1813 H 0.04 0.51 -0.18 -0.55 8.60 8.43 1nlxH1 GLU 1813 HA 0.07 -0.00 0.38 -0.75 4.29 3.98 1nlxH1 GLU 1813 HB2 0.05 0.18 0.17 -0.04 2.09 2.45 1nlxH1 GLU 1813 HB3 0.05 -0.08 0.02 -0.04 1.99 1.95 1nlxH1 GLU 1813 HG2 0.03 0.23 0.01 -0.04 2.34 2.57 1nlxH1 GLU 1813 HG3 0.03 -0.07 -0.00 -0.04 2.34 2.26 1nlxH1 ASP 1814 H 0.07 0.54 -0.09 -0.55 8.40 8.37 1nlxH1 ASP 1814 HA 0.09 -0.01 0.42 -0.75 4.63 4.37 1nlxH1 ASP 1814 HB2 0.08 0.14 0.19 -0.04 2.71 3.09 1nlxH1 ASP 1814 HB3 0.08 -0.07 0.02 -0.04 2.70 2.69 1nlxH1 VAL 1815 H 0.13 0.70 -0.05 -0.55 8.24 8.47 1nlxH1 VAL 1815 HA 0.27 -0.03 0.39 -0.75 4.13 4.01 1nlxH1 VAL 1815 HB 0.16 0.15 0.20 -0.04 2.12 2.59 1nlxH1 VAL 1815 HG13 0.46 -0.02 -0.14 -0.04 0.97 1.23 1nlxH1 VAL 1815 HG23 0.15 0.03 0.03 -0.04 0.95 1.12 1nlxH1 ASN 1816 H 0.20 0.69 -0.10 -0.55 8.53 8.77 1nlxH1 ASN 1816 HA 0.45 -0.03 0.37 -0.75 4.76 4.79 1nlxH1 ASN 1816 HB2 0.17 0.07 0.11 -0.04 2.88 3.19 1nlxH1 ASN 1816 HB3 0.16 0.12 0.12 -0.04 2.79 3.14 1nlxH1 ASN 1816 HD21 0.14 -0.03 -0.05 -0.04 7.03 7.05 1nlxH1 ASN 1816 HD22 0.12 0.04 -0.10 -0.04 7.74 7.76 1nlxH1 ALA 1817 H 0.17 0.61 -0.22 -0.55 8.40 8.41 1nlxH1 ALA 1817 HA 0.12 -0.03 0.43 -0.75 4.34 4.10 1nlxH1 ALA 1817 HB3 0.10 0.04 0.13 -0.04 1.41 1.63 1nlxH1 SER 1818 H 0.22 0.72 -0.00 -0.55 8.46 8.85 1nlxH1 SER 1818 HA 0.16 -0.03 0.41 -0.75 4.49 4.28 1nlxH1 SER 1818 HB2 0.36 0.14 0.12 -0.04 3.95 4.53 1nlxH1 SER 1818 HB3 0.21 -0.10 -0.01 -0.04 3.93 3.99 1nlxH1 PHE 1819 H 0.49 0.69 -0.15 -0.55 8.34 8.82 1nlxH1 PHE 1819 HA -0.22 -0.03 0.40 -0.75 4.62 4.02 1nlxH1 PHE 1819 HB2 0.08 -0.01 0.05 -0.04 3.15 3.23 1nlxH1 PHE 1819 HB3 0.20 0.18 0.23 -0.04 3.06 3.63 1nlxH1 PHE 1819 HD2 -0.30 0.01 -0.00 -0.04 7.28 6.94 1nlxH1 PHE 1819 HE2 -0.10 -0.02 -0.04 -0.04 7.38 7.18 1nlxH1 PHE 1819 HZ -0.02 0.03 0.06 -0.04 7.32 7.36 1nlxH1 ARG 1820 H 0.15 0.80 0.03 -0.55 8.46 8.89 1nlxH1 ARG 1820 HA -0.35 -0.03 0.39 -0.75 4.34 3.60 1nlxH1 ARG 1820 HB2 0.06 0.21 0.17 -0.04 1.90 2.30 1nlxH1 ARG 1820 HB3 0.02 0.04 0.07 -0.04 1.80 1.88 1nlxH1 ARG 1820 HG2 0.00 -0.01 0.00 -0.04 1.67 1.63 1nlxH1 ARG 1820 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1nlxH1 ARG 1820 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 1nlxH1 ARG 1820 HD3 -0.27 -0.04 0.03 -0.04 3.22 2.91 1nlxH1 ALA 1821 H 0.06 0.62 -0.23 -0.55 8.40 8.30 1nlxH1 ALA 1821 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1nlxH1 ALA 1821 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1nlxH1 ALA 1822 H 0.09 0.67 -0.06 -0.55 8.40 8.55 1nlxH1 ALA 1822 HA 0.01 -0.03 0.40 -0.75 4.34 3.98 1nlxH1 ALA 1822 HB3 -0.07 0.05 0.10 -0.04 1.41 1.45 1nlxH1 MET 1823 H 0.01 0.60 -0.17 -0.55 8.47 8.36 1nlxH1 MET 1823 HA 0.17 -0.04 0.35 -0.75 4.52 4.25 1nlxH1 MET 1823 HB2 -0.23 0.19 0.18 -0.04 2.15 2.24 1nlxH1 MET 1823 HB3 -0.11 -0.05 -0.03 -0.04 2.03 1.79 1nlxH1 MET 1823 HG2 -0.47 -0.08 0.02 -0.04 2.63 2.06 1nlxH1 MET 1823 HG3 -0.80 0.12 0.00 -0.04 2.56 1.84 1nlxH1 MET 1823 HE3 -1.11 0.01 -0.11 -0.04 2.10 0.84 1nlxH1 ALA 1824 H -0.01 0.48 -0.31 -0.55 8.40 8.01 1nlxH1 ALA 1824 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 1nlxH1 ALA 1824 HB3 -0.01 0.06 0.14 -0.04 1.41 1.56 1nlxH1 THR 1825 H 0.02 0.46 -0.25 -0.55 8.28 7.96 1nlxH1 THR 1825 HA -0.02 -0.03 0.38 -0.75 4.39 3.97 1nlxH1 THR 1825 HB 0.00 0.29 0.11 -0.04 4.32 4.67 1nlxH1 THR 1825 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 1nlxH1 THR 1826 H -0.01 0.50 -0.58 -0.55 8.28 7.64 1nlxH1 THR 1826 HA -0.11 0.02 0.51 -0.75 4.39 4.06 1nlxH1 THR 1826 HB -0.11 0.09 0.15 -0.04 4.32 4.41 1nlxH1 THR 1826 HG23 -0.11 0.00 -0.16 -0.04 1.22 0.91 1nlxH1 ALA 1827 H -0.03 0.52 -0.18 -0.55 8.40 8.15 1nlxH1 ALA 1827 HA -0.03 0.00 0.38 -0.75 4.34 3.94 1nlxH1 ALA 1827 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 1nlxH1 ASN 1828 H -0.03 0.12 -0.06 -0.55 8.53 8.02 1nlxH1 ASN 1828 HA -0.02 0.13 0.48 -0.75 4.76 4.60 1nlxH1 ASN 1828 HB2 -0.02 0.02 0.05 -0.04 2.88 2.88 1nlxH1 ASN 1828 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.83 1nlxH1 ASN 1828 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1nlxH1 ASN 1828 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 1nlxH1 VAL 1829 H -0.05 0.26 -0.50 -0.55 8.24 7.39 1nlxH1 VAL 1829 HA -0.03 0.11 0.72 -0.75 4.13 4.17 1nlxH1 VAL 1829 HB -0.05 -0.05 -0.05 -0.04 2.12 1.94 1nlxH1 VAL 1829 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1nlxH1 VAL 1829 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1nlxH1 PRO 1830 HA -0.02 0.22 0.61 -0.51 4.44 4.74 1nlxH1 PRO 1830 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.21 1nlxH1 PRO 1830 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1nlxH1 PRO 1830 HG2 -0.02 -0.11 0.08 -0.04 2.03 1.95 1nlxH1 PRO 1830 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1nlxH1 PRO 1830 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 1nlxH1 PRO 1830 HD3 -0.02 0.22 0.20 -0.04 3.65 4.00 1nlxH1 PRO 1831 HA -0.03 0.07 0.43 -0.51 4.44 4.40 1nlxH1 PRO 1831 HB2 0.01 0.03 0.08 -0.04 2.28 2.37 1nlxH1 PRO 1831 HB3 0.01 0.09 0.18 -0.04 2.02 2.25 1nlxH1 PRO 1831 HG2 0.00 -0.07 0.09 -0.04 2.03 2.01 1nlxH1 PRO 1831 HG3 0.00 0.09 0.12 -0.04 2.03 2.21 1nlxH1 PRO 1831 HD2 -0.01 0.09 0.25 -0.04 3.68 3.98 1nlxH1 PRO 1831 HD3 -0.01 0.22 0.26 -0.04 3.65 4.08 1nlxH1 ALA 1832 H 0.00 0.14 -0.10 -0.55 8.40 7.89 1nlxH1 ALA 1832 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1nlxH1 ALA 1832 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 1nlxH1 ASP 1833 H -0.02 0.78 -0.46 -0.55 8.40 8.15 1nlxH1 ASP 1833 HA -0.00 0.11 0.91 -0.75 4.63 4.89 1nlxH1 ASP 1833 HB2 -0.03 0.17 0.04 -0.04 2.71 2.85 1nlxH1 ASP 1833 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.62 1nlxH1 LYS 1834 H -0.07 0.46 -0.02 -0.55 8.42 8.24 1nlxH1 LYS 1834 HA -0.23 0.08 0.33 -0.75 4.32 3.75 1nlxH1 LYS 1834 HB2 -0.19 0.05 0.22 -0.04 1.87 1.91 1nlxH1 LYS 1834 HB3 -0.90 -0.05 0.00 -0.04 1.79 0.80 1nlxH1 LYS 1834 HG2 -0.22 0.23 -0.00 -0.04 1.46 1.42 1nlxH1 LYS 1834 HG3 -0.11 -0.08 -0.30 -0.04 1.46 0.92 1nlxH1 LYS 1834 HD2 -0.04 -0.11 0.07 -0.04 1.69 1.57 1nlxH1 LYS 1834 HD3 -0.17 -0.02 0.00 -0.04 1.68 1.45 1nlxH1 LYS 1834 HE2 -0.03 -0.12 0.09 -0.04 2.99 2.88 1nlxH1 LYS 1834 HE3 0.00 -0.07 0.05 -0.04 2.99 2.92 1nlxH1 TYR 1835 H 0.07 0.22 -0.10 -0.55 8.29 7.93 1nlxH1 TYR 1835 HA 0.09 0.04 0.34 -0.75 4.56 4.29 1nlxH1 TYR 1835 HB2 0.12 -0.11 0.09 -0.04 3.06 3.12 1nlxH1 TYR 1835 HB3 0.05 0.04 0.07 -0.04 2.98 3.10 1nlxH1 TYR 1835 HD2 0.14 -0.01 -0.10 -0.04 7.15 7.13 1nlxH1 TYR 1835 HE2 0.05 0.03 -0.09 -0.04 6.85 6.79 1nlxH1 LYS 1836 H 0.09 0.17 -0.15 -0.55 8.42 7.97 1nlxH1 LYS 1836 HA -0.16 0.01 0.34 -0.75 4.32 3.75 1nlxH1 LYS 1836 HB2 -0.03 -0.00 0.03 -0.04 1.87 1.83 1nlxH1 LYS 1836 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 1nlxH1 LYS 1836 HG2 0.01 -0.02 0.11 -0.04 1.46 1.52 1nlxH1 LYS 1836 HG3 -0.04 0.06 0.05 -0.04 1.46 1.49 1nlxH1 LYS 1836 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.70 1nlxH1 LYS 1836 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1nlxH1 LYS 1836 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 1nlxH1 LYS 1836 HE3 0.03 -0.04 0.05 -0.04 2.99 2.99 1nlxH1 THR 1837 H -0.08 0.55 -0.25 -0.55 8.28 7.95 1nlxH1 THR 1837 HA -0.08 -0.02 0.38 -0.75 4.39 3.92 1nlxH1 THR 1837 HB -0.09 0.11 0.09 -0.04 4.32 4.38 1nlxH1 THR 1837 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.97 1nlxH1 PHE 1838 H -0.04 0.67 0.02 -0.55 8.34 8.44 1nlxH1 PHE 1838 HA -0.12 0.08 0.37 -0.75 4.62 4.20 1nlxH1 PHE 1838 HB2 -0.11 0.03 0.05 -0.04 3.15 3.07 1nlxH1 PHE 1838 HB3 -0.16 0.08 0.17 -0.04 3.06 3.11 1nlxH1 PHE 1838 HD2 -0.27 0.03 -0.34 -0.04 7.28 6.65 1nlxH1 PHE 1838 HE2 -1.21 0.06 -0.06 -0.04 7.38 6.13 1nlxH1 PHE 1838 HZ -0.87 -0.01 -0.08 -0.04 7.32 6.32 1nlxH1 GLU 1839 H -0.28 0.77 -0.08 -0.55 8.60 8.46 1nlxH1 GLU 1839 HA -0.56 -0.04 0.33 -0.75 4.29 3.27 1nlxH1 GLU 1839 HB2 -0.72 0.19 0.07 -0.04 2.09 1.59 1nlxH1 GLU 1839 HB3 -0.27 0.06 0.03 -0.04 1.99 1.76 1nlxH1 GLU 1839 HG2 -0.09 -0.05 0.02 -0.04 2.34 2.18 1nlxH1 GLU 1839 HG3 -0.44 -0.02 -0.04 -0.04 2.34 1.79 1nlxH1 ALA 1840 H -0.20 0.56 -0.19 -0.55 8.40 8.02 1nlxH1 ALA 1840 HA -0.12 -0.02 0.41 -0.75 4.34 3.86 1nlxH1 ALA 1840 HB3 -0.09 0.03 0.13 -0.04 1.41 1.43 1nlxH1 ALA 1841 H -0.18 0.58 -0.04 -0.55 8.40 8.21 1nlxH1 ALA 1841 HA -0.09 -0.01 0.45 -0.75 4.34 3.93 1nlxH1 ALA 1841 HB3 -0.10 0.02 0.15 -0.04 1.41 1.44 1nlxH1 PHE 1842 H -0.35 0.73 -0.08 -0.55 8.34 8.10 1nlxH1 PHE 1842 HA -0.22 0.01 0.43 -0.75 4.62 4.08 1nlxH1 PHE 1842 HB2 -1.18 0.04 0.06 -0.04 3.15 2.04 1nlxH1 PHE 1842 HB3 -0.76 0.07 0.06 -0.04 3.06 2.39 1nlxH1 PHE 1842 HD2 -0.12 0.04 -0.12 -0.04 7.28 7.04 1nlxH1 PHE 1842 HE2 0.15 0.00 -0.10 -0.04 7.38 7.39 1nlxH1 PHE 1842 HZ 0.26 0.00 -0.06 -0.04 7.32 7.48 1nlxH1 THR 1843 H -0.18 0.66 -0.09 -0.55 8.28 8.12 1nlxH1 THR 1843 HA -0.29 -0.03 0.37 -0.75 4.39 3.68 1nlxH1 THR 1843 HB -0.12 0.13 0.13 -0.04 4.32 4.41 1nlxH1 THR 1843 HG23 -0.12 -0.03 -0.07 -0.04 1.22 0.96 1nlxH1 VAL 1844 H -0.14 0.38 -0.30 -0.55 8.24 7.63 1nlxH1 VAL 1844 HA -0.09 0.03 0.44 -0.75 4.13 3.75 1nlxH1 VAL 1844 HB -0.07 0.11 0.22 -0.04 2.12 2.33 1nlxH1 VAL 1844 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1nlxH1 VAL 1844 HG23 -0.07 0.06 0.09 -0.04 0.95 0.98 1nlxH1 SER 1845 H -0.09 0.38 0.05 -0.55 8.46 8.25 1nlxH1 SER 1845 HA -0.04 -0.02 0.39 -0.75 4.49 4.07 1nlxH1 SER 1845 HB2 0.03 -0.06 0.06 -0.04 3.95 3.94 1nlxH1 SER 1845 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 1nlxH1 SER 1846 H -0.36 0.60 -0.36 -0.55 8.46 7.80 1nlxH1 SER 1846 HA -0.14 -0.02 0.41 -0.75 4.49 3.98 1nlxH1 SER 1846 HB2 -0.48 0.13 0.11 -0.04 3.95 3.66 1nlxH1 SER 1846 HB3 -0.47 -0.08 -0.03 -0.04 3.93 3.30 1nlxH1 LYS 1847 H -0.14 0.52 -0.09 -0.55 8.42 8.16 1nlxH1 LYS 1847 HA -0.02 -0.02 0.38 -0.75 4.32 3.91 1nlxH1 LYS 1847 HB2 -0.06 0.17 0.18 -0.04 1.87 2.13 1nlxH1 LYS 1847 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.68 1nlxH1 LYS 1847 HG2 -0.06 -0.08 0.06 -0.04 1.46 1.35 1nlxH1 LYS 1847 HG3 -0.11 0.25 0.17 -0.04 1.46 1.73 1nlxH1 LYS 1847 HD2 -0.06 0.03 0.05 -0.04 1.69 1.67 1nlxH1 LYS 1847 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.57 1nlxH1 LYS 1847 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1nlxH1 LYS 1847 HE3 -0.09 0.06 0.01 -0.04 2.99 2.92 1nlxH1 ARG 1848 H -0.03 0.32 -0.23 -0.55 8.46 7.96 1nlxH1 ARG 1848 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1nlxH1 ARG 1848 HB2 -0.01 0.02 0.11 -0.04 1.90 1.97 1nlxH1 ARG 1848 HB3 0.01 0.13 0.14 -0.04 1.80 2.03 1nlxH1 ARG 1848 HG2 0.02 -0.04 -0.14 -0.04 1.67 1.47 1nlxH1 ARG 1848 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1nlxH1 ARG 1848 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1nlxH1 ARG 1848 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 1nlxH1 ASN 1849 H 0.03 0.49 -0.09 -0.55 8.53 8.41 1nlxH1 ASN 1849 HA 0.05 -0.03 0.36 -0.75 4.76 4.39 1nlxH1 ASN 1849 HB2 0.11 0.18 0.21 -0.04 2.88 3.35 1nlxH1 ASN 1849 HB3 0.12 -0.05 0.00 -0.04 2.79 2.82 1nlxH1 ASN 1849 HD21 0.15 0.01 -0.15 -0.04 7.03 7.00 1nlxH1 ASN 1849 HD22 0.19 -0.02 -0.02 -0.04 7.74 7.85 1nlxH1 LEU 1850 H 0.08 0.73 -0.07 -0.55 8.37 8.56 1nlxH1 LEU 1850 HA 0.07 -0.02 0.39 -0.75 4.35 4.03 1nlxH1 LEU 1850 HB2 0.15 0.07 0.07 -0.04 1.64 1.89 1nlxH1 LEU 1850 HB3 0.06 0.08 0.08 -0.04 1.64 1.82 1nlxH1 LEU 1850 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 1nlxH1 LEU 1850 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1nlxH1 LEU 1850 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.92 1nlxH1 ALA 1851 H 0.03 0.65 -0.16 -0.55 8.40 8.38 1nlxH1 ALA 1851 HA 0.02 -0.02 0.43 -0.75 4.34 4.02 1nlxH1 ALA 1851 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1nlxH1 ASP 1852 H 0.02 0.63 -0.04 -0.55 8.40 8.46 1nlxH1 ASP 1852 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 1nlxH1 ASP 1852 HB2 0.03 0.18 0.18 -0.04 2.71 3.06 1nlxH1 ASP 1852 HB3 0.02 -0.07 -0.01 -0.04 2.70 2.61 1nlxH1 ALA 1853 H 0.03 0.53 -0.28 -0.55 8.40 8.13 1nlxH1 ALA 1853 HA 0.01 -0.06 0.36 -0.75 4.34 3.91 1nlxH1 ALA 1853 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 1nlxH1 VAL 1854 H 0.02 0.55 -0.09 -0.55 8.24 8.17 1nlxH1 VAL 1854 HA 0.01 -0.05 0.31 -0.75 4.13 3.64 1nlxH1 VAL 1854 HB 0.01 0.16 0.16 -0.04 2.12 2.41 1nlxH1 VAL 1854 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1nlxH1 VAL 1854 HG23 0.02 0.07 0.06 -0.04 0.95 1.06 1nlxH1 SER 1855 H 0.01 0.31 -0.41 -0.55 8.46 7.83 1nlxH1 SER 1855 HA 0.01 0.18 0.97 -0.75 4.49 4.90 1nlxH1 SER 1855 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 1nlxH1 SER 1855 HB3 0.01 -0.04 0.01 -0.04 3.93 3.86 1nlxH1 LYS 1856 H 0.01 0.49 0.09 -0.55 8.42 8.45 1nlxH1 LYS 1856 HA 0.01 0.14 0.88 -0.75 4.32 4.60 1nlxH1 LYS 1856 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1nlxH1 LYS 1856 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 1nlxH1 LYS 1856 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1nlxH1 LYS 1856 HG3 0.01 -0.07 0.01 -0.04 1.46 1.38 1nlxH1 LYS 1856 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1nlxH1 LYS 1856 HD3 0.01 0.06 -0.05 -0.04 1.68 1.65 1nlxH1 LYS 1856 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1nlxH1 LYS 1856 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1nlxH1 ALA 1857 H 0.01 0.58 0.06 -0.55 8.40 8.50 1nlxH1 ALA 1857 HA 0.00 0.14 0.62 -0.75 4.34 4.35 1nlxH1 ALA 1857 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 1nlxH1 PRO 1858 HA 0.00 0.05 0.35 -0.51 4.44 4.33 1nlxH1 PRO 1858 HB2 0.00 -0.02 0.01 -0.04 2.28 2.24 1nlxH1 PRO 1858 HB3 0.00 0.20 0.15 -0.04 2.02 2.33 1nlxH1 PRO 1858 HG2 -0.00 -0.10 0.07 -0.04 2.03 1.96 1nlxH1 PRO 1858 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1nlxH1 PRO 1858 HD2 0.00 0.13 -0.01 -0.04 3.68 3.76 1nlxH1 PRO 1858 HD3 0.00 0.27 -0.15 -0.04 3.65 3.73 1nlxH1 GLN 1859 H -0.00 0.16 -0.19 -0.55 8.47 7.89 1nlxH1 GLN 1859 HA -0.01 0.07 0.36 -0.75 4.36 4.03 1nlxH1 GLN 1859 HB2 -0.01 0.04 -0.08 -0.04 2.15 2.06 1nlxH1 GLN 1859 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1nlxH1 GLN 1859 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 1nlxH1 GLN 1859 HG3 -0.00 -0.00 0.05 -0.04 2.39 2.39 1nlxH1 GLN 1859 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1nlxH1 GLN 1859 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1nlxH1 LEU 1860 H -0.01 0.44 -0.41 -0.55 8.37 7.84 1nlxH1 LEU 1860 HA -0.03 0.06 0.54 -0.75 4.35 4.17 1nlxH1 LEU 1860 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 1nlxH1 LEU 1860 HB3 -0.01 0.26 0.11 -0.04 1.64 1.96 1nlxH1 LEU 1860 HG -0.03 -0.07 -0.07 -0.04 1.64 1.42 1nlxH1 LEU 1860 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.89 1nlxH1 LEU 1860 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1nlxH1 VAL 1861 H -0.01 0.54 -0.21 -0.55 8.24 8.01 1nlxH1 VAL 1861 HA -0.02 -0.01 0.36 -0.75 4.13 3.71 1nlxH1 VAL 1861 HB -0.00 0.18 0.18 -0.04 2.12 2.44 1nlxH1 VAL 1861 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 1nlxH1 VAL 1861 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 1nlxH1 PRO 1862 HA -0.01 0.03 0.42 -0.51 4.44 4.38 1nlxH1 PRO 1862 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 1nlxH1 PRO 1862 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1nlxH1 PRO 1862 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 1nlxH1 PRO 1862 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1nlxH1 PRO 1862 HD2 -0.01 0.17 -0.23 -0.04 3.68 3.57 1nlxH1 PRO 1862 HD3 -0.01 0.11 0.12 -0.04 3.65 3.83 1nlxH1 LYS 1863 H -0.04 0.27 -0.43 -0.55 8.42 7.67 1nlxH1 LYS 1863 HA -0.05 0.05 0.44 -0.75 4.32 4.00 1nlxH1 LYS 1863 HB2 -0.06 0.13 0.18 -0.04 1.87 2.08 1nlxH1 LYS 1863 HB3 -0.07 -0.01 0.04 -0.04 1.79 1.70 1nlxH1 LYS 1863 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1nlxH1 LYS 1863 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 1nlxH1 LYS 1863 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.62 1nlxH1 LYS 1863 HD3 -0.04 0.05 0.05 -0.04 1.68 1.69 1nlxH1 LYS 1863 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1nlxH1 LYS 1863 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1nlxH1 LEU 1864 H -0.09 0.69 0.03 -0.55 8.37 8.45 1nlxH1 LEU 1864 HA -0.28 -0.02 0.41 -0.75 4.35 3.70 1nlxH1 LEU 1864 HB2 -0.11 0.24 0.22 -0.04 1.64 1.96 1nlxH1 LEU 1864 HB3 -0.23 -0.02 -0.01 -0.04 1.64 1.34 1nlxH1 LEU 1864 HG -0.29 -0.06 0.01 -0.04 1.64 1.25 1nlxH1 LEU 1864 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.76 1nlxH1 LEU 1864 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1nlxH1 ASP 1865 H -0.07 0.61 -0.23 -0.55 8.40 8.16 1nlxH1 ASP 1865 HA 0.07 -0.03 0.39 -0.75 4.63 4.30 1nlxH1 ASP 1865 HB2 0.00 0.10 0.12 -0.04 2.71 2.90 1nlxH1 ASP 1865 HB3 0.03 0.00 -0.02 -0.04 2.70 2.67 1nlxH1 GLU 1866 H -0.06 0.46 -0.51 -0.55 8.60 7.94 1nlxH1 GLU 1866 HA 0.01 0.01 0.55 -0.75 4.29 4.11 1nlxH1 GLU 1866 HB2 -0.05 0.20 0.28 -0.04 2.09 2.48 1nlxH1 GLU 1866 HB3 -0.05 -0.03 0.00 -0.04 1.99 1.87 1nlxH1 GLU 1866 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 1nlxH1 GLU 1866 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 1nlxH1 VAL 1867 H -0.15 0.44 0.03 -0.55 8.24 8.01 1nlxH1 VAL 1867 HA -0.13 0.03 0.41 -0.75 4.13 3.68 1nlxH1 VAL 1867 HB -0.57 -0.00 0.02 -0.04 2.12 1.53 1nlxH1 VAL 1867 HG13 -0.26 0.03 -0.11 -0.04 0.97 0.59 1nlxH1 VAL 1867 HG23 -0.38 0.08 0.07 -0.04 0.95 0.69 1nlxH1 TYR 1868 H -0.03 0.55 -0.10 -0.55 8.29 8.16 1nlxH1 TYR 1868 HA 0.41 -0.02 0.36 -0.75 4.56 4.56 1nlxH1 TYR 1868 HB2 0.19 0.09 0.11 -0.04 3.06 3.41 1nlxH1 TYR 1868 HB3 0.38 -0.04 -0.02 -0.04 2.98 3.26 1nlxH1 TYR 1868 HD2 0.48 -0.03 -0.06 -0.04 7.15 7.49 1nlxH1 TYR 1868 HE2 0.47 -0.02 -0.06 -0.04 6.85 7.20 1nlxH1 ASN 1869 H 0.21 0.54 -0.24 -0.55 8.53 8.49 1nlxH1 ASN 1869 HA 0.22 -0.06 0.30 -0.75 4.76 4.46 1nlxH1 ASN 1869 HB2 0.08 0.09 0.24 -0.04 2.88 3.25 1nlxH1 ASN 1869 HB3 0.08 -0.07 -0.01 -0.04 2.79 2.76 1nlxH1 ASN 1869 HD21 0.06 -0.11 -0.03 -0.04 7.03 6.92 1nlxH1 ASN 1869 HD22 0.05 -0.06 -0.04 -0.04 7.74 7.65 1nlxH1 ALA 1870 H 0.05 0.86 -0.09 -0.55 8.40 8.67 1nlxH1 ALA 1870 HA 0.01 -0.05 0.37 -0.75 4.34 3.92 1nlxH1 ALA 1870 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1nlxH1 ALA 1871 H -0.03 0.71 -0.11 -0.55 8.40 8.42 1nlxH1 ALA 1871 HA -0.25 -0.01 0.44 -0.75 4.34 3.77 1nlxH1 ALA 1871 HB3 -1.08 -0.02 0.11 -0.04 1.41 0.38 1nlxH1 TYR 1872 H 0.17 0.71 0.11 -0.55 8.29 8.72 1nlxH1 TYR 1872 HA 0.41 -0.06 0.35 -0.75 4.56 4.51 1nlxH1 TYR 1872 HB2 0.19 0.13 0.07 -0.04 3.06 3.40 1nlxH1 TYR 1872 HB3 0.18 -0.03 -0.04 -0.04 2.98 3.05 1nlxH1 TYR 1872 HD2 0.32 0.04 -0.01 -0.04 7.15 7.46 1nlxH1 TYR 1872 HE2 0.16 -0.02 -0.03 -0.04 6.85 6.92 1nlxH1 ASN 1873 H 0.15 0.74 -0.30 -0.55 8.53 8.58 1nlxH1 ASN 1873 HA 0.12 -0.00 0.53 -0.75 4.76 4.66 1nlxH1 ASN 1873 HB2 0.07 0.23 0.11 -0.04 2.88 3.24 1nlxH1 ASN 1873 HB3 0.12 -0.08 -0.03 -0.04 2.79 2.77 1nlxH1 ASN 1873 HD21 0.09 -0.08 -0.03 -0.04 7.03 6.96 1nlxH1 ASN 1873 HD22 0.08 0.05 -0.16 -0.04 7.74 7.67 1nlxH1 ALA 1874 H -0.06 0.61 -0.02 -0.55 8.40 8.39 1nlxH1 ALA 1874 HA -0.12 -0.00 0.42 -0.75 4.34 3.88 1nlxH1 ALA 1874 HB3 -0.48 0.01 0.09 -0.04 1.41 0.98 1nlxH1 ALA 1875 H 0.03 0.56 -0.14 -0.55 8.40 8.30 1nlxH1 ALA 1875 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 1nlxH1 ALA 1875 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.36 1nlxH1 ASP 1876 H 0.07 0.44 -0.27 -0.55 8.40 8.09 1nlxH1 ASP 1876 HA -0.01 -0.04 0.38 -0.75 4.63 4.21 1nlxH1 ASP 1876 HB2 0.08 0.10 0.17 -0.04 2.71 3.01 1nlxH1 ASP 1876 HB3 -0.04 0.13 0.22 -0.04 2.70 2.97 1nlxH1 HIS 1877 H 0.07 0.38 -0.38 -0.55 8.41 7.94 1nlxH1 HIS 1877 HA 0.00 0.11 0.71 -0.75 4.63 4.70 1nlxH1 HIS 1877 HB2 -0.02 0.11 0.07 -0.04 3.26 3.38 1nlxH1 HIS 1877 HB3 -0.01 -0.09 0.14 -0.04 3.20 3.20 1nlxH1 HIS 1877 HD2 -0.00 0.22 0.02 -0.04 6.97 7.16 1nlxH1 HIS 1877 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 1nlxH1 ALA 1878 H 0.00 0.44 -0.42 -0.55 8.40 7.87 1nlxH1 ALA 1878 HA 0.02 0.08 0.80 -0.75 4.34 4.49 1nlxH1 ALA 1878 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 1nlxH1 ALA 1879 H 0.01 0.07 0.14 -0.55 8.40 8.08 1nlxH1 ALA 1879 HA 0.00 0.19 0.48 -0.75 4.34 4.26 1nlxH1 ALA 1879 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1nlxH1 PRO 1880 HA -0.02 0.11 0.40 -0.51 4.44 4.42 1nlxH1 PRO 1880 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 1nlxH1 PRO 1880 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1nlxH1 PRO 1880 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 1nlxH1 PRO 1880 HG3 0.01 0.12 0.16 -0.04 2.03 2.28 1nlxH1 PRO 1880 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1nlxH1 PRO 1880 HD3 0.01 0.23 0.28 -0.04 3.65 4.12 1nlxH1 GLU 1881 H 0.01 0.11 -0.24 -0.55 8.60 7.93 1nlxH1 GLU 1881 HA 0.03 0.05 0.39 -0.75 4.29 4.00 1nlxH1 GLU 1881 HB2 0.02 0.04 -0.01 -0.04 2.09 2.09 1nlxH1 GLU 1881 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1nlxH1 GLU 1881 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 1nlxH1 GLU 1881 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1nlxH1 ASP 1882 H 0.00 0.65 -0.25 -0.55 8.40 8.26 1nlxH1 ASP 1882 HA 0.03 0.16 0.90 -0.75 4.63 4.97 1nlxH1 ASP 1882 HB2 0.00 0.05 0.00 -0.04 2.71 2.73 1nlxH1 ASP 1882 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 1nlxH1 LYS 1883 H -0.05 0.41 -0.15 -0.55 8.42 8.08 1nlxH1 LYS 1883 HA -0.13 0.06 0.33 -0.75 4.32 3.83 1nlxH1 LYS 1883 HB2 -0.27 0.01 0.12 -0.04 1.87 1.69 1nlxH1 LYS 1883 HB3 -0.93 -0.05 -0.04 -0.04 1.79 0.73 1nlxH1 LYS 1883 HG2 -0.17 0.36 -0.00 -0.04 1.46 1.61 1nlxH1 LYS 1883 HG3 -0.10 -0.00 -0.34 -0.04 1.46 0.97 1nlxH1 LYS 1883 HD2 -0.10 -0.09 0.03 -0.04 1.69 1.48 1nlxH1 LYS 1883 HD3 -0.29 -0.06 -0.06 -0.04 1.68 1.24 1nlxH1 LYS 1883 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.78 1nlxH1 LYS 1883 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.85 1nlxH1 TYR 1884 H 0.12 0.20 -0.16 -0.55 8.29 7.90 1nlxH1 TYR 1884 HA 0.22 0.05 0.35 -0.75 4.56 4.42 1nlxH1 TYR 1884 HB2 0.14 -0.09 0.07 -0.04 3.06 3.14 1nlxH1 TYR 1884 HB3 0.02 0.03 0.06 -0.04 2.98 3.05 1nlxH1 TYR 1884 HD2 -0.05 -0.01 -0.05 -0.04 7.15 6.99 1nlxH1 TYR 1884 HE2 -0.53 0.03 -0.05 -0.04 6.85 6.26 1nlxH1 GLU 1885 H 0.07 0.16 -0.17 -0.55 8.60 8.12 1nlxH1 GLU 1885 HA -0.22 0.03 0.43 -0.75 4.29 3.77 1nlxH1 GLU 1885 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 1nlxH1 GLU 1885 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 1nlxH1 GLU 1885 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.16 1nlxH1 GLU 1885 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1nlxH1 ALA 1886 H 0.01 0.66 -0.19 -0.55 8.40 8.33 1nlxH1 ALA 1886 HA 0.12 -0.01 0.35 -0.75 4.34 4.05 1nlxH1 ALA 1886 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1nlxH1 PHE 1887 H 0.13 0.57 -0.13 -0.55 8.34 8.36 1nlxH1 PHE 1887 HA 0.03 0.06 0.46 -0.75 4.62 4.41 1nlxH1 PHE 1887 HB2 0.08 0.03 0.06 -0.04 3.15 3.28 1nlxH1 PHE 1887 HB3 -0.05 0.08 0.16 -0.04 3.06 3.20 1nlxH1 PHE 1887 HD2 -0.11 0.04 -0.38 -0.04 7.28 6.79 1nlxH1 PHE 1887 HE2 -1.22 0.00 -0.09 -0.04 7.38 6.03 1nlxH1 PHE 1887 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 1nlxH1 VAL 1888 H -0.06 0.59 0.03 -0.55 8.24 8.26 1nlxH1 VAL 1888 HA 0.32 -0.02 0.36 -0.75 4.13 4.04 1nlxH1 VAL 1888 HB -0.31 0.06 0.16 -0.04 2.12 1.99 1nlxH1 VAL 1888 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 1nlxH1 VAL 1888 HG23 -0.78 0.01 0.03 -0.04 0.95 0.16 1nlxH1 LEU 1889 H -0.01 0.64 -0.13 -0.55 8.37 8.31 1nlxH1 LEU 1889 HA -0.04 0.01 0.41 -0.75 4.35 3.98 1nlxH1 LEU 1889 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.68 1nlxH1 LEU 1889 HB3 -0.00 0.09 0.16 -0.04 1.64 1.85 1nlxH1 LEU 1889 HG -0.32 -0.00 -0.24 -0.04 1.64 1.04 1nlxH1 LEU 1889 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.81 1nlxH1 LEU 1889 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1nlxH1 HIS 1890 H 0.13 0.54 -0.08 -0.55 8.41 8.46 1nlxH1 HIS 1890 HA -0.06 0.00 0.48 -0.75 4.63 4.30 1nlxH1 HIS 1890 HB2 -0.11 0.16 0.16 -0.04 3.26 3.44 1nlxH1 HIS 1890 HB3 -0.09 -0.07 -0.08 -0.04 3.20 2.92 1nlxH1 HIS 1890 HD2 -0.03 -0.04 0.01 -0.04 6.97 6.87 1nlxH1 HIS 1890 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 1nlxH1 PHE 1891 H 0.01 0.67 -0.14 -0.55 8.34 8.33 1nlxH1 PHE 1891 HA -0.24 0.02 0.46 -0.75 4.62 4.12 1nlxH1 PHE 1891 HB2 -0.62 0.03 0.07 -0.04 3.15 2.59 1nlxH1 PHE 1891 HB3 -0.44 0.05 0.12 -0.04 3.06 2.75 1nlxH1 PHE 1891 HD2 -0.97 0.04 -0.19 -0.04 7.28 6.12 1nlxH1 PHE 1891 HE2 0.22 -0.02 -0.11 -0.04 7.38 7.43 1nlxH1 PHE 1891 HZ 0.43 -0.01 -0.09 -0.04 7.32 7.62 1nlxH1 SER 1892 H 0.06 0.67 0.01 -0.55 8.46 8.65 1nlxH1 SER 1892 HA -0.04 -0.03 0.38 -0.75 4.49 4.06 1nlxH1 SER 1892 HB2 0.14 -0.06 0.08 -0.04 3.95 4.06 1nlxH1 SER 1892 HB3 0.25 0.07 0.17 -0.04 3.93 4.38 1nlxH1 GLU 1893 H -0.09 0.46 -0.13 -0.55 8.60 8.30 1nlxH1 GLU 1893 HA -0.07 0.13 0.53 -0.75 4.29 4.13 1nlxH1 GLU 1893 HB2 -0.11 0.03 0.16 -0.04 2.09 2.13 1nlxH1 GLU 1893 HB3 -0.07 -0.09 0.02 -0.04 1.99 1.81 1nlxH1 GLU 1893 HG2 -0.06 0.51 0.20 -0.04 2.34 2.95 1nlxH1 GLU 1893 HG3 -0.10 0.06 0.15 -0.04 2.34 2.41 1nlxH1 ALA 1894 H -0.14 0.60 -0.04 -0.55 8.40 8.26 1nlxH1 ALA 1894 HA -0.10 -0.02 0.40 -0.75 4.34 3.87 1nlxH1 ALA 1894 HB3 -0.17 0.01 0.16 -0.04 1.41 1.37 1nlxH1 LEU 1895 H -0.34 0.62 -0.26 -0.55 8.37 7.84 1nlxH1 LEU 1895 HA -0.25 -0.02 0.47 -0.75 4.35 3.79 1nlxH1 LEU 1895 HB2 -0.65 0.06 0.11 -0.04 1.64 1.11 1nlxH1 LEU 1895 HB3 -0.22 0.14 0.10 -0.04 1.64 1.62 1nlxH1 LEU 1895 HG -0.10 -0.02 -0.08 -0.04 1.64 1.40 1nlxH1 LEU 1895 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.71 1nlxH1 LEU 1895 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1nlxH1 ARG 1896 H -0.11 0.51 -0.12 -0.55 8.46 8.19 1nlxH1 ARG 1896 HA -0.04 -0.03 0.41 -0.75 4.34 3.92 1nlxH1 ARG 1896 HB2 -0.05 0.18 0.26 -0.04 1.90 2.25 1nlxH1 ARG 1896 HB3 -0.03 -0.01 -0.07 -0.04 1.80 1.66 1nlxH1 ARG 1896 HG2 -0.01 -0.10 0.00 -0.04 1.67 1.52 1nlxH1 ARG 1896 HG3 -0.02 -0.00 0.05 -0.04 1.67 1.66 1nlxH1 ARG 1896 HD2 -0.03 0.11 0.03 -0.04 3.22 3.29 1nlxH1 ARG 1896 HD3 -0.01 0.09 -0.02 -0.04 3.22 3.24 1nlxH1 ILE 1897 H -0.08 0.55 -0.16 -0.55 8.25 8.02 1nlxH1 ILE 1897 HA -0.04 0.07 0.43 -0.75 4.18 3.89 1nlxH1 ILE 1897 HB -0.07 0.12 0.19 -0.04 1.89 2.09 1nlxH1 ILE 1897 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.40 1nlxH1 ILE 1897 HG13 -0.04 0.09 0.02 -0.04 1.21 1.24 1nlxH1 ILE 1897 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1nlxH1 ILE 1897 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 1nlxH1 ILE 1898 H -0.09 0.60 -0.04 -0.55 8.25 8.16 1nlxH1 ILE 1898 HA -0.05 -0.01 0.37 -0.75 4.18 3.73 1nlxH1 ILE 1898 HB -0.12 0.15 0.21 -0.04 1.89 2.09 1nlxH1 ILE 1898 HG12 -0.11 -0.05 -0.04 -0.04 1.49 1.25 1nlxH1 ILE 1898 HG13 -0.07 -0.05 0.07 -0.04 1.21 1.12 1nlxH1 ILE 1898 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1nlxH1 ILE 1898 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 1nlxH1 ALA 1899 H -0.06 0.40 -0.47 -0.55 8.40 7.73 1nlxH1 ALA 1899 HA -0.03 0.03 0.52 -0.75 4.34 4.10 1nlxH1 ALA 1899 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.40 1nlxH1 GLY 1900 H -0.03 0.52 -0.36 -0.55 8.43 8.01 1nlxH1 GLY 1900 HA2 -0.02 0.01 0.27 -0.51 4.01 3.77 1nlxH1 GLY 1900 HA3 -0.02 0.02 0.54 -0.51 4.01 4.04 1nlxH1 THR 1901 H -0.02 0.58 -0.05 -0.55 8.28 8.23 1nlxH1 THR 1901 HA -0.01 0.08 0.55 -0.75 4.39 4.26 1nlxH1 THR 1901 HB -0.02 0.02 0.07 -0.04 4.32 4.35 1nlxH1 THR 1901 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.92 1nlxH1 PRO 1902 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1nlxH1 PRO 1902 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 1nlxH1 PRO 1902 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1nlxH1 PRO 1902 HG2 -0.00 -0.09 0.09 -0.04 2.03 1.99 1nlxH1 PRO 1902 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1nlxH1 PRO 1902 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1nlxH1 PRO 1902 HD3 -0.00 0.31 0.27 -0.04 3.65 4.18 1nlxH1 GLU 1903 H 0.00 0.14 -0.17 -0.55 8.60 8.03 1nlxH1 GLU 1903 HA 0.01 0.09 0.73 -0.75 4.29 4.37 1nlxH1 GLU 1903 HB2 0.01 0.02 0.12 -0.04 2.09 2.19 1nlxH1 GLU 1903 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1nlxH1 GLU 1903 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.18 1nlxH1 GLU 1903 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1nlxH1 VAL 1904 H 0.01 0.26 0.03 -0.55 8.24 7.99 1nlxH1 VAL 1904 HA -0.01 0.20 0.58 -0.75 4.13 4.15 1nlxH1 VAL 1904 HB -0.02 0.04 0.05 -0.04 2.12 2.14 1nlxH1 VAL 1904 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1nlxH1 VAL 1904 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 1nlxH1 HIS 1905 H 0.09 -0.02 -0.18 -0.55 8.41 7.76 1nlxH1 HIS 1905 HA -0.04 0.27 0.91 -0.75 4.63 5.02 1nlxH1 HIS 1905 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.21 1nlxH1 HIS 1905 HB3 -0.02 -0.08 0.15 -0.04 3.20 3.20 1nlxH1 HIS 1905 HD2 -0.02 -0.04 -0.12 -0.04 6.97 6.75 1nlxH1 HIS 1905 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 1nlxH1 ALA 1906 H 0.09 0.14 0.08 -0.55 8.40 8.17 1nlxH1 ALA 1906 HA -0.07 0.16 0.29 -0.75 4.34 3.97 1nlxH1 ALA 1906 HB3 -0.14 0.02 -0.06 -0.04 1.41 1.19 1nlxH1 VAL 1907 H -0.02 0.20 0.03 -0.55 8.24 7.89 1nlxH1 VAL 1907 HA 0.01 0.24 0.71 -0.75 4.13 4.34 1nlxH1 VAL 1907 HB -0.01 0.02 0.05 -0.04 2.12 2.14 1nlxH1 VAL 1907 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1nlxH1 VAL 1907 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.74