============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 5.185 19.858 4.314 -99.200 -91.000 PHE 19 1.000 1.315 5.003 6.392 -99.200 -91.000 PHE 22 1.000 -6.419 4.443 4.112 -99.200 -91.000 TYR 23 0.840 -5.570 5.614 9.973 -99.200 -91.000 TRP 26 1.040 -11.784 3.834 7.737 -99.200 -91.000 TRP6 26 1.020 -11.344 1.927 6.353 -99.200 -91.000 PHE 29 1.000 -16.056 5.669 2.403 -99.200 -91.000 PHE 36 1.000 -13.757 -4.956 10.383 -99.200 -91.000 PHE 39 1.000 -16.915 -5.726 -3.368 -99.200 -91.000 PHE 45 1.000 -11.033 4.278 1.576 -99.200 -91.000 HIS 77 0.900 -9.248 -7.130 9.473 -99.200 -91.000 PHE 83 1.000 0.700 -6.445 2.681 -99.200 -91.000 PHE 85 1.000 -7.029 -0.157 -2.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kavA4 GLU 1777 H 0.01 0.07 0.08 -0.55 8.60 8.22 2kavA4 GLU 1777 HA 0.05 -0.08 0.21 -0.75 4.29 3.71 2kavA4 GLU 1777 HB2 -0.07 0.03 0.05 -0.04 2.09 2.07 2kavA4 GLU 1777 HB3 -0.21 -0.16 -0.00 -0.04 1.99 1.58 2kavA4 GLU 1777 HG2 -0.02 0.04 0.05 -0.04 2.34 2.36 2kavA4 GLU 1777 HG3 -0.09 0.01 0.03 -0.04 2.34 2.25 2kavA4 ASN 1778 H 0.18 0.11 0.04 -0.55 8.53 8.32 2kavA4 ASN 1778 HA 0.04 0.15 0.59 -0.75 4.76 4.79 2kavA4 ASN 1778 HB2 0.09 0.02 0.21 -0.04 2.88 3.15 2kavA4 ASN 1778 HB3 0.08 0.13 -0.11 -0.04 2.79 2.84 2kavA4 ASN 1778 HD21 0.12 0.01 0.08 -0.04 7.03 7.21 2kavA4 ASN 1778 HD22 0.09 0.01 -0.04 -0.04 7.74 7.75 2kavA4 PHE 1779 H -0.23 -0.06 0.12 -0.55 8.34 7.62 2kavA4 PHE 1779 HA 0.01 0.14 0.44 -0.75 4.62 4.46 2kavA4 PHE 1779 HB2 0.01 0.00 0.22 -0.04 3.15 3.35 2kavA4 PHE 1779 HB3 0.01 0.19 -0.10 -0.04 3.06 3.12 2kavA4 PHE 1779 HD2 0.01 -0.06 -0.12 -0.04 7.28 7.08 2kavA4 PHE 1779 HE2 0.01 0.03 -0.04 -0.04 7.38 7.35 2kavA4 PHE 1779 HZ 0.01 0.04 -0.04 -0.04 7.32 7.30 2kavA4 SER 1780 H -0.24 -0.07 0.10 -0.55 8.46 7.71 2kavA4 SER 1780 HA -0.36 0.14 0.36 -0.75 4.49 3.87 2kavA4 SER 1780 HB2 -0.22 0.03 0.13 -0.04 3.95 3.85 2kavA4 SER 1780 HB3 -0.12 0.01 0.09 -0.04 3.93 3.87 2kavA4 VAL 1781 H -0.08 0.15 0.13 -0.55 8.24 7.89 2kavA4 VAL 1781 HA -0.00 0.11 0.35 -0.75 4.13 3.84 2kavA4 VAL 1781 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 2kavA4 VAL 1781 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.87 2kavA4 VAL 1781 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2kavA4 ALA 1782 H -0.04 -0.21 -1.01 -0.55 8.40 6.60 2kavA4 ALA 1782 HA -0.01 -0.01 0.15 -0.75 4.34 3.71 2kavA4 ALA 1782 HB3 0.01 0.06 -0.04 -0.04 1.41 1.39 2kavA4 THR 1783 H 0.00 -0.00 0.17 -0.55 8.28 7.90 2kavA4 THR 1783 HA -0.00 0.18 0.80 -0.75 4.39 4.62 2kavA4 THR 1783 HB -0.00 -0.04 -0.03 -0.04 4.32 4.21 2kavA4 THR 1783 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 2kavA4 GLU 1784 H 0.01 -0.10 0.10 -0.55 8.60 8.06 2kavA4 GLU 1784 HA 0.01 0.02 0.21 -0.75 4.29 3.78 2kavA4 GLU 1784 HB2 0.01 0.21 -0.14 -0.04 2.09 2.13 2kavA4 GLU 1784 HB3 0.01 -0.01 0.11 -0.04 1.99 2.05 2kavA4 GLU 1784 HG2 0.01 0.08 -0.12 -0.04 2.34 2.27 2kavA4 GLU 1784 HG3 0.02 0.01 -0.08 -0.04 2.34 2.24 2kavA4 GLU 1785 H 0.01 0.13 0.15 -0.55 8.60 8.35 2kavA4 GLU 1785 HA 0.01 0.01 0.40 -0.75 4.29 3.95 2kavA4 GLU 1785 HB2 0.00 0.06 -0.01 -0.04 2.09 2.10 2kavA4 GLU 1785 HB3 0.00 0.03 -0.11 -0.04 1.99 1.87 2kavA4 GLU 1785 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 2kavA4 GLU 1785 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 2kavA4 SER 1786 H 0.01 0.26 0.34 -0.55 8.46 8.51 2kavA4 SER 1786 HA 0.01 0.11 0.63 -0.75 4.49 4.48 2kavA4 SER 1786 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2kavA4 SER 1786 HB3 0.00 -0.01 0.25 -0.04 3.93 4.13 2kavA4 ALA 1787 H 0.01 0.52 -0.15 -0.55 8.40 8.23 2kavA4 ALA 1787 HA 0.01 0.08 0.51 -0.75 4.34 4.19 2kavA4 ALA 1787 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.25 2kavA4 GLU 1788 H 0.02 0.08 0.13 -0.55 8.60 8.28 2kavA4 GLU 1788 HA 0.02 0.15 0.56 -0.75 4.29 4.26 2kavA4 GLU 1788 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 2kavA4 GLU 1788 HB3 0.04 -0.06 0.10 -0.04 1.99 2.03 2kavA4 GLU 1788 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 2kavA4 GLU 1788 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 2kavA4 PRO 1789 HA 0.03 0.11 0.39 -0.51 4.44 4.45 2kavA4 PRO 1789 HB2 0.02 0.04 0.06 -0.04 2.28 2.35 2kavA4 PRO 1789 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2kavA4 PRO 1789 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 2kavA4 PRO 1789 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 2kavA4 PRO 1789 HD2 0.03 0.05 0.23 -0.04 3.68 3.94 2kavA4 PRO 1789 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 2kavA4 LEU 1790 H 0.05 -0.02 -0.46 -0.55 8.37 7.40 2kavA4 LEU 1790 HA 0.08 0.16 0.72 -0.75 4.35 4.56 2kavA4 LEU 1790 HB2 0.11 -0.04 0.03 -0.04 1.64 1.70 2kavA4 LEU 1790 HB3 0.24 -0.01 -0.10 -0.04 1.64 1.73 2kavA4 LEU 1790 HG 0.05 0.05 -0.06 -0.04 1.64 1.64 2kavA4 LEU 1790 HD13 0.10 0.00 -0.01 -0.04 0.93 0.98 2kavA4 LEU 1790 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2kavA4 SER 1791 H 0.14 0.20 0.18 -0.55 8.46 8.44 2kavA4 SER 1791 HA 0.09 0.23 0.88 -0.75 4.49 4.93 2kavA4 SER 1791 HB2 0.08 0.17 -0.08 -0.04 3.95 4.09 2kavA4 SER 1791 HB3 0.11 -0.07 0.03 -0.04 3.93 3.95 2kavA4 GLU 1792 H 0.07 0.26 0.17 -0.55 8.60 8.56 2kavA4 GLU 1792 HA 0.13 0.12 0.52 -0.75 4.29 4.31 2kavA4 GLU 1792 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2kavA4 GLU 1792 HB3 -0.04 0.04 0.07 -0.04 1.99 2.01 2kavA4 GLU 1792 HG2 -0.07 0.06 0.05 -0.04 2.34 2.34 2kavA4 GLU 1792 HG3 -0.14 0.03 0.01 -0.04 2.34 2.20 2kavA4 ASP 1793 H 0.09 0.14 -0.03 -0.55 8.40 8.05 2kavA4 ASP 1793 HA 0.04 0.06 0.34 -0.75 4.63 4.32 2kavA4 ASP 1793 HB2 0.09 0.03 0.00 -0.04 2.71 2.79 2kavA4 ASP 1793 HB3 0.06 0.06 0.04 -0.04 2.70 2.82 2kavA4 ASP 1794 H 0.16 0.10 -0.83 -0.55 8.40 7.29 2kavA4 ASP 1794 HA 0.11 0.11 0.47 -0.75 4.63 4.57 2kavA4 ASP 1794 HB2 0.12 0.19 0.14 -0.04 2.71 3.13 2kavA4 ASP 1794 HB3 0.03 0.03 -0.04 -0.04 2.70 2.69 2kavA4 PHE 1795 H 0.43 0.25 0.02 -0.55 8.34 8.48 2kavA4 PHE 1795 HA 0.12 0.04 0.37 -0.75 4.62 4.40 2kavA4 PHE 1795 HB2 0.00 0.12 0.25 -0.04 3.15 3.48 2kavA4 PHE 1795 HB3 -0.04 -0.01 0.00 -0.04 3.06 2.97 2kavA4 PHE 1795 HD2 -0.01 0.08 0.09 -0.04 7.28 7.39 2kavA4 PHE 1795 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.26 2kavA4 PHE 1795 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2kavA4 GLU 1796 H 0.20 0.38 -0.23 -0.55 8.60 8.41 2kavA4 GLU 1796 HA 0.12 0.05 0.42 -0.75 4.29 4.13 2kavA4 GLU 1796 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 2kavA4 GLU 1796 HB3 0.07 0.08 0.09 -0.04 1.99 2.19 2kavA4 GLU 1796 HG2 0.07 0.02 -0.23 -0.04 2.34 2.16 2kavA4 GLU 1796 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 2kavA4 MET 1797 H 0.14 0.44 -0.08 -0.55 8.47 8.43 2kavA4 MET 1797 HA 0.10 0.00 0.40 -0.75 4.52 4.28 2kavA4 MET 1797 HB2 0.07 -0.03 0.11 -0.04 2.15 2.26 2kavA4 MET 1797 HB3 0.09 0.24 0.24 -0.04 2.03 2.57 2kavA4 MET 1797 HG2 0.15 0.16 0.06 -0.04 2.63 2.96 2kavA4 MET 1797 HG3 0.07 -0.07 -0.24 -0.04 2.56 2.28 2kavA4 MET 1797 HE3 0.07 -0.03 -0.05 -0.04 2.10 2.05 2kavA4 PHE 1798 H 0.30 0.80 -0.28 -0.55 8.34 8.60 2kavA4 PHE 1798 HA 0.10 0.02 0.41 -0.75 4.62 4.39 2kavA4 PHE 1798 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2kavA4 PHE 1798 HB3 0.14 0.14 0.13 -0.04 3.06 3.43 2kavA4 PHE 1798 HD2 -0.05 0.04 -0.23 -0.04 7.28 7.00 2kavA4 PHE 1798 HE2 -0.16 0.00 -0.09 -0.04 7.38 7.09 2kavA4 PHE 1798 HZ 0.21 -0.04 -0.09 -0.04 7.32 7.36 2kavA4 TYR 1799 H 0.57 0.50 -0.14 -0.55 8.29 8.68 2kavA4 TYR 1799 HA 0.26 -0.00 0.50 -0.75 4.56 4.56 2kavA4 TYR 1799 HB2 0.16 0.15 0.21 -0.04 3.06 3.54 2kavA4 TYR 1799 HB3 0.12 -0.04 0.00 -0.04 2.98 3.02 2kavA4 TYR 1799 HD2 0.16 0.11 0.04 -0.04 7.15 7.42 2kavA4 TYR 1799 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.72 2kavA4 GLU 1800 H 0.23 0.50 -0.23 -0.55 8.60 8.55 2kavA4 GLU 1800 HA 0.14 0.00 0.39 -0.75 4.29 4.07 2kavA4 GLU 1800 HB2 0.10 0.18 0.20 -0.04 2.09 2.53 2kavA4 GLU 1800 HB3 0.08 -0.03 0.00 -0.04 1.99 2.00 2kavA4 GLU 1800 HG2 0.09 -0.04 0.00 -0.04 2.34 2.35 2kavA4 GLU 1800 HG3 0.13 0.16 -0.01 -0.04 2.34 2.58 2kavA4 VAL 1801 H 0.07 0.46 -0.22 -0.55 8.24 8.00 2kavA4 VAL 1801 HA 0.09 0.08 0.52 -0.75 4.13 4.06 2kavA4 VAL 1801 HB -0.07 0.05 0.05 -0.04 2.12 2.11 2kavA4 VAL 1801 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 2kavA4 VAL 1801 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 2kavA4 TRP 1802 H 0.10 0.48 -0.14 -0.55 7.97 7.86 2kavA4 TRP 1802 HA -0.28 -0.00 0.39 -0.75 4.62 3.97 2kavA4 TRP 1802 HB2 -0.52 0.10 0.12 -0.04 3.23 2.89 2kavA4 TRP 1802 HB3 -0.25 0.07 0.11 -0.04 3.23 3.12 2kavA4 TRP 1802 HD1 -0.13 0.08 -0.36 -0.04 7.22 6.77 2kavA4 TRP 1802 HE1 -0.16 -0.17 -0.01 -0.04 10.20 9.82 2kavA4 TRP 1802 HE3 -0.76 0.08 -0.05 -0.04 7.59 6.82 2kavA4 TRP 1802 HZ2 -0.26 -0.12 -0.72 -0.04 7.44 6.30 2kavA4 TRP 1802 HZ3 -0.43 0.01 -0.07 -0.04 7.13 6.60 2kavA4 TRP 1802 HH2 -0.31 -0.02 -0.14 -0.04 7.19 6.68 2kavA4 GLU 1803 H 0.22 0.59 -0.28 -0.55 8.60 8.57 2kavA4 GLU 1803 HA 0.22 0.01 0.37 -0.75 4.29 4.14 2kavA4 GLU 1803 HB2 0.18 0.02 0.09 -0.04 2.09 2.34 2kavA4 GLU 1803 HB3 0.12 0.13 0.03 -0.04 1.99 2.22 2kavA4 GLU 1803 HG2 0.09 0.01 -0.15 -0.04 2.34 2.24 2kavA4 GLU 1803 HG3 0.12 -0.05 0.04 -0.04 2.34 2.41 2kavA4 LYS 1804 H 0.11 0.32 -0.42 -0.55 8.42 7.87 2kavA4 LYS 1804 HA 0.03 0.01 0.34 -0.75 4.32 3.94 2kavA4 LYS 1804 HB2 0.10 0.16 0.09 -0.04 1.87 2.18 2kavA4 LYS 1804 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 2kavA4 LYS 1804 HG2 0.04 -0.07 0.01 -0.04 1.46 1.40 2kavA4 LYS 1804 HG3 0.07 0.28 0.15 -0.04 1.46 1.92 2kavA4 LYS 1804 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 2kavA4 LYS 1804 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 2kavA4 LYS 1804 HE2 0.06 0.04 0.03 -0.04 2.99 3.08 2kavA4 LYS 1804 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 2kavA4 PHE 1805 H 0.14 0.27 -0.47 -0.55 8.34 7.73 2kavA4 PHE 1805 HA -0.16 0.02 0.45 -0.75 4.62 4.17 2kavA4 PHE 1805 HB2 -0.62 0.25 0.22 -0.04 3.15 2.95 2kavA4 PHE 1805 HB3 -0.54 -0.10 0.08 -0.04 3.06 2.45 2kavA4 PHE 1805 HD2 -0.25 0.06 -0.02 -0.04 7.28 7.03 2kavA4 PHE 1805 HE2 -0.06 0.08 -0.05 -0.04 7.38 7.31 2kavA4 PHE 1805 HZ 0.00 -0.11 -0.50 -0.04 7.32 6.67 2kavA4 ASP 1806 H -0.04 0.31 0.07 -0.55 8.40 8.19 2kavA4 ASP 1806 HA -0.00 0.25 0.94 -0.75 4.63 5.06 2kavA4 ASP 1806 HB2 0.07 -0.01 0.24 -0.04 2.71 2.96 2kavA4 ASP 1806 HB3 0.07 -0.19 0.11 -0.04 2.70 2.65 2kavA4 PRO 1807 HA 0.07 0.19 0.52 -0.51 4.44 4.71 2kavA4 PRO 1807 HB2 0.03 -0.01 0.11 -0.04 2.28 2.37 2kavA4 PRO 1807 HB3 0.03 0.12 0.08 -0.04 2.02 2.21 2kavA4 PRO 1807 HG2 0.02 -0.02 -0.02 -0.04 2.03 1.96 2kavA4 PRO 1807 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 2kavA4 PRO 1807 HD2 0.01 0.00 0.21 -0.04 3.68 3.86 2kavA4 PRO 1807 HD3 -0.01 0.36 0.09 -0.04 3.65 4.05 2kavA4 ASP 1808 H 0.06 0.02 -0.54 -0.55 8.40 7.40 2kavA4 ASP 1808 HA 0.05 0.18 0.53 -0.75 4.63 4.63 2kavA4 ASP 1808 HB2 0.07 -0.12 0.02 -0.04 2.71 2.64 2kavA4 ASP 1808 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 2kavA4 ALA 1809 H 0.12 0.24 -0.21 -0.55 8.40 8.00 2kavA4 ALA 1809 HA 0.12 0.04 0.26 -0.75 4.34 4.01 2kavA4 ALA 1809 HB3 0.06 0.05 -0.00 -0.04 1.41 1.48 2kavA4 THR 1810 H 0.15 0.01 -0.19 -0.55 8.28 7.69 2kavA4 THR 1810 HA 0.15 0.17 0.37 -0.75 4.39 4.32 2kavA4 THR 1810 HB 0.32 0.00 -0.03 -0.04 4.32 4.57 2kavA4 THR 1810 HG23 0.10 0.02 -0.06 -0.04 1.22 1.23 2kavA4 GLN 1811 H 0.23 0.06 -0.14 -0.55 8.47 8.07 2kavA4 GLN 1811 HA -0.23 0.04 0.23 -0.75 4.36 3.65 2kavA4 GLN 1811 HB2 -0.17 0.12 -0.43 -0.04 2.15 1.63 2kavA4 GLN 1811 HB3 -0.50 0.05 0.32 -0.04 2.02 1.85 2kavA4 GLN 1811 HG2 -0.38 -0.04 0.07 -0.04 2.40 2.01 2kavA4 GLN 1811 HG3 -0.71 -0.10 0.16 -0.04 2.39 1.70 2kavA4 GLN 1811 HE21 -0.13 0.07 -0.07 -0.04 6.97 6.80 2kavA4 GLN 1811 HE22 -0.11 0.01 -0.04 -0.04 7.69 7.51 2kavA4 PHE 1812 H 0.34 0.02 -0.15 -0.55 8.34 8.00 2kavA4 PHE 1812 HA 0.18 0.27 0.92 -0.75 4.62 5.24 2kavA4 PHE 1812 HB2 0.04 -0.05 -0.12 -0.04 3.15 2.98 2kavA4 PHE 1812 HB3 0.03 -0.02 -0.09 -0.04 3.06 2.94 2kavA4 PHE 1812 HD2 -0.03 0.08 -0.32 -0.04 7.28 6.97 2kavA4 PHE 1812 HE2 -0.21 -0.01 -0.07 -0.04 7.38 7.04 2kavA4 PHE 1812 HZ -0.35 -0.01 -0.02 -0.04 7.32 6.89 2kavA4 ILE 1813 H 0.22 0.31 0.22 -0.55 8.25 8.46 2kavA4 ILE 1813 HA -0.06 0.15 0.76 -0.75 4.18 4.27 2kavA4 ILE 1813 HB -0.89 0.07 -0.17 -0.04 1.89 0.87 2kavA4 ILE 1813 HG12 -0.16 0.09 -0.32 -0.04 1.49 1.05 2kavA4 ILE 1813 HG13 -0.15 -0.05 0.04 -0.04 1.21 1.01 2kavA4 ILE 1813 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 2kavA4 ILE 1813 HD13 -1.01 0.04 -0.08 -0.04 0.88 -0.22 2kavA4 GLU 1814 H 0.01 0.17 0.10 -0.55 8.60 8.33 2kavA4 GLU 1814 HA 0.09 0.32 0.79 -0.75 4.29 4.73 2kavA4 GLU 1814 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 2kavA4 GLU 1814 HB3 0.05 0.03 0.13 -0.04 1.99 2.17 2kavA4 GLU 1814 HG2 0.04 0.12 -0.04 -0.04 2.34 2.42 2kavA4 GLU 1814 HG3 0.03 -0.08 -0.00 -0.04 2.34 2.25 2kavA4 PHE 1815 H 0.22 0.51 0.31 -0.55 8.34 8.82 2kavA4 PHE 1815 HA 0.04 0.06 0.39 -0.75 4.62 4.36 2kavA4 PHE 1815 HB2 0.04 0.12 0.10 -0.04 3.15 3.38 2kavA4 PHE 1815 HB3 0.03 0.02 0.14 -0.04 3.06 3.21 2kavA4 PHE 1815 HD2 0.05 0.00 -0.05 -0.04 7.28 7.24 2kavA4 PHE 1815 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 2kavA4 PHE 1815 HZ 0.04 0.00 -0.06 -0.04 7.32 7.27 2kavA4 ALA 1816 H 0.11 0.20 -0.12 -0.55 8.40 8.05 2kavA4 ALA 1816 HA -0.12 0.08 0.39 -0.75 4.34 3.93 2kavA4 ALA 1816 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2kavA4 LYS 1817 H -0.02 0.30 -0.69 -0.55 8.42 7.45 2kavA4 LYS 1817 HA -0.01 0.15 0.84 -0.75 4.32 4.55 2kavA4 LYS 1817 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 2kavA4 LYS 1817 HB3 0.09 0.01 0.04 -0.04 1.79 1.89 2kavA4 LYS 1817 HG2 0.12 -0.06 0.15 -0.04 1.46 1.63 2kavA4 LYS 1817 HG3 -0.04 0.03 0.06 -0.04 1.46 1.48 2kavA4 LYS 1817 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2kavA4 LYS 1817 HD3 -0.34 0.07 0.03 -0.04 1.68 1.39 2kavA4 LYS 1817 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 2kavA4 LYS 1817 HE3 -0.11 0.06 0.02 -0.04 2.99 2.91 2kavA4 LEU 1818 H -0.14 0.52 -0.13 -0.55 8.37 8.08 2kavA4 LEU 1818 HA -0.06 0.06 0.44 -0.75 4.35 4.04 2kavA4 LEU 1818 HB2 0.02 -0.02 0.02 -0.04 1.64 1.63 2kavA4 LEU 1818 HB3 -0.25 0.15 0.16 -0.04 1.64 1.66 2kavA4 LEU 1818 HG 0.11 -0.02 -0.18 -0.04 1.64 1.51 2kavA4 LEU 1818 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 2kavA4 LEU 1818 HD23 0.30 0.01 -0.04 -0.04 0.89 1.12 2kavA4 SER 1819 H -0.12 0.23 -0.23 -0.55 8.46 7.79 2kavA4 SER 1819 HA 0.01 0.11 0.42 -0.75 4.49 4.27 2kavA4 SER 1819 HB2 -0.03 -0.03 0.01 -0.04 3.95 3.85 2kavA4 SER 1819 HB3 -0.11 0.03 0.05 -0.04 3.93 3.86 2kavA4 ASP 1820 H 0.06 0.13 -0.39 -0.55 8.40 7.65 2kavA4 ASP 1820 HA 0.06 0.08 0.37 -0.75 4.63 4.38 2kavA4 ASP 1820 HB2 0.23 0.17 0.06 -0.04 2.71 3.13 2kavA4 ASP 1820 HB3 0.07 0.03 0.04 -0.04 2.70 2.80 2kavA4 PHE 1821 H 0.19 0.17 -0.54 -0.55 8.34 7.61 2kavA4 PHE 1821 HA -0.14 0.13 0.51 -0.75 4.62 4.36 2kavA4 PHE 1821 HB2 -1.11 0.01 0.06 -0.04 3.15 2.07 2kavA4 PHE 1821 HB3 -0.36 0.13 0.15 -0.04 3.06 2.94 2kavA4 PHE 1821 HD2 -0.78 0.04 -0.09 -0.04 7.28 6.40 2kavA4 PHE 1821 HE2 -0.37 -0.01 -0.17 -0.04 7.38 6.79 2kavA4 PHE 1821 HZ -1.40 0.02 -0.05 -0.04 7.32 5.84 2kavA4 ALA 1822 H 0.08 0.48 0.01 -0.55 8.40 8.43 2kavA4 ALA 1822 HA 0.00 0.06 0.38 -0.75 4.34 4.03 2kavA4 ALA 1822 HB3 0.14 0.03 0.11 -0.04 1.41 1.64 2kavA4 ASP 1823 H -0.02 0.26 -0.51 -0.55 8.40 7.58 2kavA4 ASP 1823 HA -0.04 0.08 0.65 -0.75 4.63 4.57 2kavA4 ASP 1823 HB2 -0.01 0.04 0.03 -0.04 2.71 2.73 2kavA4 ASP 1823 HB3 -0.01 0.03 0.01 -0.04 2.70 2.70 2kavA4 ALA 1824 H -0.16 0.32 -0.58 -0.55 8.40 7.43 2kavA4 ALA 1824 HA -0.04 0.05 0.63 -0.75 4.34 4.23 2kavA4 ALA 1824 HB3 -0.02 0.05 0.16 -0.04 1.41 1.55 2kavA4 LEU 1825 H -0.31 0.22 -0.22 -0.55 8.37 7.52 2kavA4 LEU 1825 HA -0.19 0.03 0.42 -0.75 4.35 3.86 2kavA4 LEU 1825 HB2 -0.13 0.18 -0.27 -0.04 1.64 1.38 2kavA4 LEU 1825 HB3 -0.07 -0.08 -0.08 -0.04 1.64 1.37 2kavA4 LEU 1825 HG -0.95 0.16 -0.02 -0.04 1.64 0.79 2kavA4 LEU 1825 HD13 -0.09 0.02 -0.04 -0.04 0.93 0.78 2kavA4 LEU 1825 HD23 -0.58 -0.03 -0.07 -0.04 0.89 0.17 2kavA4 ASP 1826 H -0.02 0.11 0.06 -0.55 8.40 8.00 2kavA4 ASP 1826 HA -0.01 0.24 0.81 -0.75 4.63 4.92 2kavA4 ASP 1826 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 2kavA4 ASP 1826 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 2kavA4 PRO 1827 HA 0.01 -0.21 0.48 -0.51 4.44 4.22 2kavA4 PRO 1827 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2kavA4 PRO 1827 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2kavA4 PRO 1827 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 2kavA4 PRO 1827 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2kavA4 PRO 1827 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2kavA4 PRO 1827 HD3 -0.00 0.23 0.20 -0.04 3.65 4.04 2kavA4 PRO 1828 HA 0.01 0.05 0.34 -0.51 4.44 4.33 2kavA4 PRO 1828 HB2 0.01 0.07 0.24 -0.04 2.28 2.56 2kavA4 PRO 1828 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 2kavA4 PRO 1828 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 2kavA4 PRO 1828 HG3 0.03 0.06 0.12 -0.04 2.03 2.19 2kavA4 PRO 1828 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 2kavA4 PRO 1828 HD3 0.04 0.07 0.26 -0.04 3.65 3.99 2kavA4 LEU 1829 H 0.03 0.08 0.03 -0.55 8.37 7.96 2kavA4 LEU 1829 HA 0.07 0.21 0.74 -0.75 4.35 4.62 2kavA4 LEU 1829 HB2 0.07 0.16 -0.08 -0.04 1.64 1.75 2kavA4 LEU 1829 HB3 0.13 -0.03 -0.00 -0.04 1.64 1.70 2kavA4 LEU 1829 HG 0.06 0.08 -0.39 -0.04 1.64 1.35 2kavA4 LEU 1829 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.85 2kavA4 LEU 1829 HD23 0.19 0.00 -0.02 -0.04 0.89 1.02 2kavA4 LEU 1830 H 0.01 -0.21 -0.28 -0.55 8.37 7.34 2kavA4 LEU 1830 HA -0.02 0.27 0.41 -0.75 4.35 4.26 2kavA4 LEU 1830 HB2 -0.02 0.21 -0.19 -0.04 1.64 1.59 2kavA4 LEU 1830 HB3 -0.00 -0.15 0.02 -0.04 1.64 1.47 2kavA4 LEU 1830 HG -0.01 -0.13 -0.39 -0.04 1.64 1.06 2kavA4 LEU 1830 HD13 -0.03 0.06 -0.18 -0.04 0.93 0.74 2kavA4 LEU 1830 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2kavA4 ILE 1831 H -0.01 0.53 0.11 -0.55 8.25 8.33 2kavA4 ILE 1831 HA -0.02 0.09 0.79 -0.75 4.18 4.29 2kavA4 ILE 1831 HB 0.01 -0.06 0.03 -0.04 1.89 1.83 2kavA4 ILE 1831 HG12 -0.06 0.02 -0.29 -0.04 1.49 1.12 2kavA4 ILE 1831 HG13 0.01 0.20 -0.20 -0.04 1.21 1.18 2kavA4 ILE 1831 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 2kavA4 ILE 1831 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 2kavA4 ALA 1832 H -0.01 0.13 -0.00 -0.55 8.40 7.97 2kavA4 ALA 1832 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2kavA4 ALA 1832 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2kavA4 LYS 1833 H -0.01 0.12 0.16 -0.55 8.42 8.14 2kavA4 LYS 1833 HA -0.00 -0.02 0.64 -0.75 4.32 4.18 2kavA4 LYS 1833 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.85 2kavA4 LYS 1833 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 2kavA4 LYS 1833 HG2 -0.01 0.07 0.10 -0.04 1.46 1.58 2kavA4 LYS 1833 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 2kavA4 LYS 1833 HD2 -0.01 0.05 0.00 -0.04 1.69 1.69 2kavA4 LYS 1833 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 2kavA4 LYS 1833 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2kavA4 LYS 1833 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.99 2kavA4 PRO 1834 HA -0.00 0.02 0.36 -0.51 4.44 4.31 2kavA4 PRO 1834 HB2 -0.00 -0.06 0.01 -0.04 2.28 2.20 2kavA4 PRO 1834 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2kavA4 PRO 1834 HG2 -0.00 0.01 0.17 -0.04 2.03 2.17 2kavA4 PRO 1834 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2kavA4 PRO 1834 HD2 -0.00 0.13 0.25 -0.04 3.68 4.01 2kavA4 PRO 1834 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 2kavA4 ASN 1835 H -0.00 0.15 0.05 -0.55 8.53 8.19 2kavA4 ASN 1835 HA 0.00 0.12 0.79 -0.75 4.76 4.92 2kavA4 ASN 1835 HB2 -0.01 -0.12 0.10 -0.04 2.88 2.81 2kavA4 ASN 1835 HB3 -0.01 0.37 -0.15 -0.04 2.79 2.96 2kavA4 ASN 1835 HD21 -0.00 -0.30 -0.03 -0.04 7.03 6.66 2kavA4 ASN 1835 HD22 0.01 0.07 -0.13 -0.04 7.74 7.64 2kavA4 LYS 1836 H 0.01 0.21 0.02 -0.55 8.42 8.11 2kavA4 LYS 1836 HA 0.03 0.19 0.62 -0.75 4.32 4.40 2kavA4 LYS 1836 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 2kavA4 LYS 1836 HB3 0.05 0.06 -0.01 -0.04 1.79 1.85 2kavA4 LYS 1836 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.30 2kavA4 LYS 1836 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 2kavA4 LYS 1836 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2kavA4 LYS 1836 HD3 -0.07 0.01 0.02 -0.04 1.68 1.59 2kavA4 LYS 1836 HE2 -0.10 -0.02 0.00 -0.04 2.99 2.83 2kavA4 LYS 1836 HE3 -0.08 0.03 0.00 -0.04 2.99 2.90 2kavA4 VAL 1837 H 0.02 0.09 -0.02 -0.55 8.24 7.78 2kavA4 VAL 1837 HA 0.04 0.13 0.46 -0.75 4.13 4.00 2kavA4 VAL 1837 HB 0.01 0.06 0.03 -0.04 2.12 2.18 2kavA4 VAL 1837 HG13 0.01 0.02 0.00 -0.04 0.97 0.97 2kavA4 VAL 1837 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 2kavA4 GLN 1838 H 0.01 0.05 -0.41 -0.55 8.47 7.57 2kavA4 GLN 1838 HA -0.01 0.12 0.38 -0.75 4.36 4.09 2kavA4 GLN 1838 HB2 -0.02 0.11 -0.02 -0.04 2.15 2.19 2kavA4 GLN 1838 HB3 -0.05 0.08 -0.04 -0.04 2.02 1.97 2kavA4 GLN 1838 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.32 2kavA4 GLN 1838 HG3 -0.01 -0.12 -0.01 -0.04 2.39 2.21 2kavA4 GLN 1838 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.91 2kavA4 GLN 1838 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 2kavA4 LEU 1839 H 0.04 0.08 -0.52 -0.55 8.37 7.42 2kavA4 LEU 1839 HA 0.05 0.15 0.49 -0.75 4.35 4.28 2kavA4 LEU 1839 HB2 0.13 0.06 0.10 -0.04 1.64 1.89 2kavA4 LEU 1839 HB3 0.20 -0.02 0.00 -0.04 1.64 1.79 2kavA4 LEU 1839 HG 0.05 0.19 0.10 -0.04 1.64 1.94 2kavA4 LEU 1839 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.88 2kavA4 LEU 1839 HD23 0.12 0.00 -0.08 -0.04 0.89 0.90 2kavA4 ILE 1840 H 0.08 0.36 -0.16 -0.55 8.25 7.99 2kavA4 ILE 1840 HA 0.10 0.09 0.49 -0.75 4.18 4.10 2kavA4 ILE 1840 HB 0.06 0.00 0.15 -0.04 1.89 2.07 2kavA4 ILE 1840 HG12 0.16 -0.02 -0.01 -0.04 1.49 1.58 2kavA4 ILE 1840 HG13 0.18 0.09 0.04 -0.04 1.21 1.48 2kavA4 ILE 1840 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 2kavA4 ILE 1840 HD13 0.10 -0.04 -0.12 -0.04 0.88 0.78 2kavA4 ALA 1841 H 0.03 0.53 -0.10 -0.55 8.40 8.31 2kavA4 ALA 1841 HA 0.02 0.02 0.40 -0.75 4.34 4.02 2kavA4 ALA 1841 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2kavA4 MET 1842 H 0.02 0.15 -0.81 -0.55 8.47 7.29 2kavA4 MET 1842 HA -0.00 0.06 0.35 -0.75 4.52 4.17 2kavA4 MET 1842 HB2 -0.04 0.19 0.09 -0.04 2.15 2.35 2kavA4 MET 1842 HB3 0.04 0.05 0.01 -0.04 2.03 2.09 2kavA4 MET 1842 HG2 0.01 -0.02 0.10 -0.04 2.63 2.68 2kavA4 MET 1842 HG3 -0.08 -0.01 0.02 -0.04 2.56 2.44 2kavA4 MET 1842 HE3 -0.50 0.00 -0.04 -0.04 2.10 1.51 2kavA4 ASP 1843 H 0.03 0.24 -1.09 -0.55 8.40 7.03 2kavA4 ASP 1843 HA 0.03 0.03 0.23 -0.75 4.63 4.16 2kavA4 ASP 1843 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 2kavA4 ASP 1843 HB3 0.03 0.00 -0.03 -0.04 2.70 2.67 2kavA4 LEU 1844 H 0.08 0.08 -0.44 -0.55 8.37 7.54 2kavA4 LEU 1844 HA 0.11 0.10 0.45 -0.75 4.35 4.25 2kavA4 LEU 1844 HB2 0.15 -0.05 0.06 -0.04 1.64 1.75 2kavA4 LEU 1844 HB3 0.17 -0.03 -0.06 -0.04 1.64 1.67 2kavA4 LEU 1844 HG 0.14 0.21 -0.05 -0.04 1.64 1.90 2kavA4 LEU 1844 HD13 0.29 0.04 0.00 -0.04 0.93 1.22 2kavA4 LEU 1844 HD23 0.29 -0.03 -0.05 -0.04 0.89 1.07 2kavA4 PRO 1845 HA 0.04 0.02 0.34 -0.51 4.44 4.33 2kavA4 PRO 1845 HB2 0.06 -0.10 0.06 -0.04 2.28 2.26 2kavA4 PRO 1845 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 2kavA4 PRO 1845 HG2 0.06 -0.04 0.11 -0.04 2.03 2.12 2kavA4 PRO 1845 HG3 0.05 0.08 0.14 -0.04 2.03 2.26 2kavA4 PRO 1845 HD2 0.11 -0.02 0.23 -0.04 3.68 3.96 2kavA4 PRO 1845 HD3 0.08 0.46 0.40 -0.04 3.65 4.55 2kavA4 MET 1846 H 0.02 0.14 0.18 -0.55 8.47 8.26 2kavA4 MET 1846 HA 0.06 0.04 0.94 -0.75 4.52 4.81 2kavA4 MET 1846 HB2 -0.05 -0.06 0.07 -0.04 2.15 2.07 2kavA4 MET 1846 HB3 -0.05 0.05 -0.03 -0.04 2.03 1.96 2kavA4 MET 1846 HG2 -0.02 0.14 -0.30 -0.04 2.63 2.40 2kavA4 MET 1846 HG3 -0.04 -0.01 -0.05 -0.04 2.56 2.43 2kavA4 MET 1846 HE3 -0.68 -0.01 -0.06 -0.04 2.10 1.30 2kavA4 VAL 1847 H 0.09 0.11 0.17 -0.55 8.24 8.06 2kavA4 VAL 1847 HA 0.04 0.12 0.60 -0.75 4.13 4.13 2kavA4 VAL 1847 HB 0.04 -0.13 0.18 -0.04 2.12 2.17 2kavA4 VAL 1847 HG13 0.17 -0.01 -0.00 -0.04 0.97 1.09 2kavA4 VAL 1847 HG23 0.10 0.00 0.00 -0.04 0.95 1.01 2kavA4 SER 1848 H 0.00 0.06 0.12 -0.55 8.46 8.10 2kavA4 SER 1848 HA -0.01 0.00 0.38 -0.75 4.49 4.11 2kavA4 SER 1848 HB2 -0.02 0.06 0.16 -0.04 3.95 4.10 2kavA4 SER 1848 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 2kavA4 GLY 1849 H -0.01 0.09 0.14 -0.55 8.43 8.11 2kavA4 GLY 1849 HA2 -0.01 0.09 0.34 -0.51 4.01 3.92 2kavA4 GLY 1849 HA3 0.00 -0.02 0.31 -0.51 4.01 3.80 2kavA4 ASP 1850 H 0.00 -0.12 -0.76 -0.55 8.40 6.98 2kavA4 ASP 1850 HA 0.02 -0.04 0.32 -0.75 4.63 4.18 2kavA4 ASP 1850 HB2 -0.02 -0.05 0.04 -0.04 2.71 2.64 2kavA4 ASP 1850 HB3 -0.03 -0.08 0.09 -0.04 2.70 2.64 2kavA4 ARG 1851 H 0.01 0.21 0.01 -0.55 8.46 8.13 2kavA4 ARG 1851 HA 0.12 0.01 0.88 -0.75 4.34 4.59 2kavA4 ARG 1851 HB2 0.22 -0.09 0.04 -0.04 1.90 2.02 2kavA4 ARG 1851 HB3 0.09 -0.10 -0.59 -0.04 1.80 1.16 2kavA4 ARG 1851 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.41 2kavA4 ARG 1851 HG3 -0.01 -0.11 -0.28 -0.04 1.67 1.23 2kavA4 ARG 1851 HD2 -0.10 0.01 -0.06 -0.04 3.22 3.03 2kavA4 ARG 1851 HD3 0.03 0.05 -0.38 -0.04 3.22 2.87 2kavA4 ILE 1852 H 0.20 0.46 0.30 -0.55 8.25 8.66 2kavA4 ILE 1852 HA 0.21 0.09 0.94 -0.75 4.18 4.66 2kavA4 ILE 1852 HB 0.18 -0.03 -0.03 -0.04 1.89 1.97 2kavA4 ILE 1852 HG12 0.21 0.09 -0.06 -0.04 1.49 1.70 2kavA4 ILE 1852 HG13 0.15 0.08 -0.29 -0.04 1.21 1.11 2kavA4 ILE 1852 HG23 0.18 0.05 0.06 -0.04 0.93 1.18 2kavA4 ILE 1852 HD13 0.25 0.02 -0.04 -0.04 0.88 1.07 2kavA4 HIS 1853 H 0.30 0.20 0.17 -0.55 8.41 8.54 2kavA4 HIS 1853 HA -0.03 0.12 0.54 -0.75 4.63 4.51 2kavA4 HIS 1853 HB2 0.15 0.07 0.17 -0.04 3.26 3.61 2kavA4 HIS 1853 HB3 0.05 -0.14 0.12 -0.04 3.20 3.19 2kavA4 HIS 1853 HD2 0.23 0.02 0.02 -0.04 6.97 7.19 2kavA4 HIS 1853 HE1 -0.07 0.05 0.04 -0.04 7.75 7.73 2kavA4 CYS 1854 H -0.49 0.40 0.35 -0.55 8.50 8.22 2kavA4 CYS 1854 HA -0.01 0.06 0.42 -0.75 4.58 4.29 2kavA4 CYS 1854 HB2 -0.75 0.18 0.14 -0.04 2.97 2.49 2kavA4 CYS 1854 HB3 -0.56 -0.01 0.23 -0.04 2.97 2.58 2kavA4 LEU 1855 H 0.09 0.14 -0.07 -0.55 8.37 7.98 2kavA4 LEU 1855 HA -0.04 0.08 0.37 -0.75 4.35 4.01 2kavA4 LEU 1855 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.58 2kavA4 LEU 1855 HB3 -0.04 0.06 0.05 -0.04 1.64 1.67 2kavA4 LEU 1855 HG 0.23 -0.06 0.11 -0.04 1.64 1.88 2kavA4 LEU 1855 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 2kavA4 LEU 1855 HD23 -0.07 0.01 0.02 -0.04 0.89 0.80 2kavA4 ASP 1856 H 0.12 0.08 -0.45 -0.55 8.40 7.60 2kavA4 ASP 1856 HA 0.13 0.06 0.46 -0.75 4.63 4.53 2kavA4 ASP 1856 HB2 0.15 0.17 0.17 -0.04 2.71 3.16 2kavA4 ASP 1856 HB3 0.14 0.08 0.04 -0.04 2.70 2.91 2kavA4 ILE 1857 H 0.11 0.45 -0.03 -0.55 8.25 8.23 2kavA4 ILE 1857 HA 0.19 0.06 0.39 -0.75 4.18 4.07 2kavA4 ILE 1857 HB 0.08 0.03 0.15 -0.04 1.89 2.11 2kavA4 ILE 1857 HG12 0.14 0.01 -0.03 -0.04 1.49 1.57 2kavA4 ILE 1857 HG13 0.14 0.16 -0.03 -0.04 1.21 1.44 2kavA4 ILE 1857 HG23 -0.27 -0.00 -0.09 -0.04 0.93 0.53 2kavA4 ILE 1857 HD13 0.15 -0.01 -0.20 -0.04 0.88 0.78 2kavA4 LEU 1858 H -0.02 0.80 -0.10 -0.55 8.37 8.51 2kavA4 LEU 1858 HA -0.19 0.05 0.40 -0.75 4.35 3.86 2kavA4 LEU 1858 HB2 -0.35 -0.02 0.04 -0.04 1.64 1.28 2kavA4 LEU 1858 HB3 -0.09 0.06 0.13 -0.04 1.64 1.69 2kavA4 LEU 1858 HG -0.09 0.01 -0.29 -0.04 1.64 1.23 2kavA4 LEU 1858 HD13 -0.61 -0.01 -0.00 -0.04 0.93 0.27 2kavA4 LEU 1858 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 2kavA4 PHE 1859 H 0.17 0.57 -0.04 -0.55 8.34 8.48 2kavA4 PHE 1859 HA 0.00 0.02 0.45 -0.75 4.62 4.34 2kavA4 PHE 1859 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.24 2kavA4 PHE 1859 HB3 0.02 0.07 0.18 -0.04 3.06 3.29 2kavA4 PHE 1859 HD2 0.02 0.02 -0.04 -0.04 7.28 7.23 2kavA4 PHE 1859 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2kavA4 PHE 1859 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2kavA4 ALA 1860 H 0.21 0.77 -0.11 -0.55 8.40 8.73 2kavA4 ALA 1860 HA -0.04 0.01 0.47 -0.75 4.34 4.02 2kavA4 ALA 1860 HB3 0.23 0.01 0.11 -0.04 1.41 1.72 2kavA4 PHE 1861 H 0.36 0.57 -0.21 -0.55 8.34 8.50 2kavA4 PHE 1861 HA -0.02 0.04 0.52 -0.75 4.62 4.41 2kavA4 PHE 1861 HB2 0.03 0.16 0.19 -0.04 3.15 3.49 2kavA4 PHE 1861 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 2kavA4 PHE 1861 HD2 0.07 0.02 0.04 -0.04 7.28 7.37 2kavA4 PHE 1861 HE2 0.08 -0.00 0.01 -0.04 7.38 7.43 2kavA4 PHE 1861 HZ 0.11 -0.06 -0.01 -0.04 7.32 7.32 2kavA4 THR 1862 H -0.03 0.30 -0.42 -0.55 8.28 7.58 2kavA4 THR 1862 HA -0.04 0.08 0.57 -0.75 4.39 4.25 2kavA4 THR 1862 HB -0.07 -0.09 0.04 -0.04 4.32 4.15 2kavA4 THR 1862 HG23 -0.08 -0.02 0.00 -0.04 1.22 1.08 2kavA4 LYS 1863 H -0.28 0.39 -0.18 -0.55 8.42 7.80 2kavA4 LYS 1863 HA -0.19 0.03 0.56 -0.75 4.32 3.98 2kavA4 LYS 1863 HB2 -0.63 0.03 0.12 -0.04 1.87 1.35 2kavA4 LYS 1863 HB3 -0.27 0.11 0.17 -0.04 1.79 1.76 2kavA4 LYS 1863 HG2 -0.10 -0.01 -0.21 -0.04 1.46 1.10 2kavA4 LYS 1863 HG3 -0.12 -0.07 0.04 -0.04 1.46 1.26 2kavA4 LYS 1863 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2kavA4 LYS 1863 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.51 2kavA4 LYS 1863 HE2 -0.09 0.03 0.01 -0.04 2.99 2.89 2kavA4 LYS 1863 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 2kavA4 ARG 1864 H -0.14 0.59 -0.01 -0.55 8.46 8.36 2kavA4 ARG 1864 HA -0.09 -0.00 0.28 -0.75 4.34 3.77 2kavA4 ARG 1864 HB2 -0.17 0.17 0.14 -0.04 1.90 2.00 2kavA4 ARG 1864 HB3 -0.20 0.06 0.02 -0.04 1.80 1.64 2kavA4 ARG 1864 HG2 -0.11 -0.05 -0.17 -0.04 1.67 1.29 2kavA4 ARG 1864 HG3 -0.13 0.00 -0.05 -0.04 1.67 1.45 2kavA4 ARG 1864 HD2 -0.19 -0.01 -0.09 -0.04 3.22 2.88 2kavA4 ARG 1864 HD3 -0.41 0.02 -0.08 -0.04 3.22 2.71 2kavA4 VAL 1865 H -0.09 0.27 -0.52 -0.55 8.24 7.35 2kavA4 VAL 1865 HA -0.05 0.06 0.30 -0.75 4.13 3.67 2kavA4 VAL 1865 HB -0.04 -0.05 0.02 -0.04 2.12 2.01 2kavA4 VAL 1865 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 2kavA4 VAL 1865 HG23 -0.03 -0.02 0.08 -0.04 0.95 0.94 2kavA4 LEU 1866 H -0.05 0.29 -0.32 -0.55 8.37 7.74 2kavA4 LEU 1866 HA -0.02 0.12 0.73 -0.75 4.35 4.43 2kavA4 LEU 1866 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 2kavA4 LEU 1866 HB3 -0.02 -0.15 -0.10 -0.04 1.64 1.33 2kavA4 LEU 1866 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 2kavA4 LEU 1866 HD13 -0.01 -0.04 0.09 -0.04 0.93 0.93 2kavA4 LEU 1866 HD23 -0.02 0.07 -0.16 -0.04 0.89 0.74 2kavA4 GLY 1867 H -0.05 0.49 0.02 -0.55 8.43 8.34 2kavA4 GLY 1867 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 2kavA4 GLY 1867 HA3 -0.04 -0.00 0.28 -0.51 4.01 3.73 2kavA4 GLU 1868 H -0.04 0.20 -1.35 -0.55 8.60 6.86 2kavA4 GLU 1868 HA -0.03 0.06 0.87 -0.75 4.29 4.44 2kavA4 GLU 1868 HB2 -0.06 -0.00 -0.11 -0.04 2.09 1.88 2kavA4 GLU 1868 HB3 -0.05 0.11 0.08 -0.04 1.99 2.09 2kavA4 GLU 1868 HG2 -0.05 -0.03 -0.07 -0.04 2.34 2.15 2kavA4 GLU 1868 HG3 -0.03 -0.02 -0.21 -0.04 2.34 2.05 2kavA4 SER 1869 H -0.02 0.19 0.09 -0.55 8.46 8.18 2kavA4 SER 1869 HA -0.01 -0.02 0.35 -0.75 4.49 4.05 2kavA4 SER 1869 HB2 -0.02 0.24 0.02 -0.04 3.95 4.16 2kavA4 SER 1869 HB3 -0.01 -0.07 0.17 -0.04 3.93 3.98 2kavA4 GLY 1870 H -0.02 0.11 -1.11 -0.55 8.43 6.86 2kavA4 GLY 1870 HA2 -0.01 0.06 0.80 -0.51 4.01 4.35 2kavA4 GLY 1870 HA3 -0.02 -0.00 0.44 -0.51 4.01 3.92 2kavA4 GLU 1871 H -0.01 -0.24 0.28 -0.55 8.60 8.09 2kavA4 GLU 1871 HA -0.01 0.11 0.38 -0.75 4.29 4.03 2kavA4 GLU 1871 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 2kavA4 GLU 1871 HB3 -0.01 0.30 -0.02 -0.04 1.99 2.22 2kavA4 GLU 1871 HG2 -0.00 -0.03 -0.27 -0.04 2.34 2.00 2kavA4 GLU 1871 HG3 -0.00 -0.03 -0.23 -0.04 2.34 2.04 2kavA4 MET 1872 H -0.00 -0.07 0.26 -0.55 8.47 8.11 2kavA4 MET 1872 HA 0.00 0.13 0.42 -0.75 4.52 4.31 2kavA4 MET 1872 HB2 -0.00 0.05 0.20 -0.04 2.15 2.35 2kavA4 MET 1872 HB3 -0.00 0.04 0.06 -0.04 2.03 2.09 2kavA4 MET 1872 HG2 0.00 0.08 0.05 -0.04 2.63 2.72 2kavA4 MET 1872 HG3 0.00 -0.04 0.14 -0.04 2.56 2.62 2kavA4 MET 1872 HE3 0.00 0.02 0.04 -0.04 2.10 2.12 2kavA4 ASP 1873 H -0.00 0.02 -0.64 -0.55 8.40 7.23 2kavA4 ASP 1873 HA 0.00 0.10 0.45 -0.75 4.63 4.42 2kavA4 ASP 1873 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 2kavA4 ASP 1873 HB3 -0.01 0.02 0.03 -0.04 2.70 2.71 2kavA4 ALA 1874 H 0.00 0.71 -0.25 -0.55 8.40 8.32 2kavA4 ALA 1874 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2kavA4 ALA 1874 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2kavA4 LEU 1875 H 0.00 0.34 -0.48 -0.55 8.37 7.69 2kavA4 LEU 1875 HA 0.00 0.10 0.52 -0.75 4.35 4.22 2kavA4 LEU 1875 HB2 0.00 0.10 0.03 -0.04 1.64 1.74 2kavA4 LEU 1875 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 2kavA4 LEU 1875 HG 0.00 0.05 0.08 -0.04 1.64 1.73 2kavA4 LEU 1875 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 2kavA4 LEU 1875 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2kavA4 ARG 1876 H 0.01 0.27 -0.22 -0.55 8.46 7.97 2kavA4 ARG 1876 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 2kavA4 ARG 1876 HB2 0.01 0.18 0.13 -0.04 1.90 2.19 2kavA4 ARG 1876 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2kavA4 ARG 1876 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2kavA4 ARG 1876 HG3 0.01 0.04 0.11 -0.04 1.67 1.78 2kavA4 ARG 1876 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 2kavA4 ARG 1876 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2kavA4 ILE 1877 H 0.01 0.28 -0.45 -0.55 8.25 7.54 2kavA4 ILE 1877 HA 0.01 0.06 0.37 -0.75 4.18 3.87 2kavA4 ILE 1877 HB 0.01 0.14 0.13 -0.04 1.89 2.12 2kavA4 ILE 1877 HG12 0.01 -0.03 0.03 -0.04 1.49 1.47 2kavA4 ILE 1877 HG13 0.01 0.10 0.09 -0.04 1.21 1.37 2kavA4 ILE 1877 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2kavA4 ILE 1877 HD13 0.01 0.02 0.06 -0.04 0.88 0.93 2kavA4 GLN 1878 H 0.01 0.25 -0.24 -0.55 8.47 7.94 2kavA4 GLN 1878 HA 0.01 0.13 0.46 -0.75 4.36 4.20 2kavA4 GLN 1878 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 2kavA4 GLN 1878 HB3 0.00 -0.01 0.19 -0.04 2.02 2.17 2kavA4 GLN 1878 HG2 0.01 -0.01 0.03 -0.04 2.40 2.38 2kavA4 GLN 1878 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 2kavA4 GLN 1878 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.81 2kavA4 GLN 1878 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 2kavA4 MET 1879 H 0.01 0.57 -1.23 -0.55 8.47 7.27 2kavA4 MET 1879 HA 0.01 0.11 0.30 -0.75 4.52 4.19 2kavA4 MET 1879 HB2 0.01 0.05 -0.17 -0.04 2.15 1.99 2kavA4 MET 1879 HB3 0.01 -0.02 0.19 -0.04 2.03 2.16 2kavA4 MET 1879 HG2 0.01 0.02 0.06 -0.04 2.63 2.68 2kavA4 MET 1879 HG3 0.01 0.07 -0.04 -0.04 2.56 2.56 2kavA4 MET 1879 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2kavA4 GLU 1880 H 0.01 0.14 -0.11 -0.55 8.60 8.08 2kavA4 GLU 1880 HA 0.01 0.02 0.02 -0.75 4.29 3.58 2kavA4 GLU 1880 HB2 0.01 0.17 -0.28 -0.04 2.09 1.94 2kavA4 GLU 1880 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 2kavA4 GLU 1880 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.16 2kavA4 GLU 1880 HG3 0.01 -0.06 -0.16 -0.04 2.34 2.09 2kavA4 GLU 1881 H 0.00 0.08 -0.58 -0.55 8.60 7.56 2kavA4 GLU 1881 HA 0.00 -0.03 0.29 -0.75 4.29 3.79 2kavA4 GLU 1881 HB2 0.00 0.17 -0.12 -0.04 2.09 2.10 2kavA4 GLU 1881 HB3 0.00 -0.02 0.16 -0.04 1.99 2.09 2kavA4 GLU 1881 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.16 2kavA4 GLU 1881 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 2kavA4 ARG 1882 H 0.00 0.27 -0.12 -0.55 8.46 8.07 2kavA4 ARG 1882 HA 0.00 0.15 0.33 -0.75 4.34 4.07 2kavA4 ARG 1882 HB2 0.00 0.25 0.09 -0.04 1.90 2.20 2kavA4 ARG 1882 HB3 0.00 -0.06 0.08 -0.04 1.80 1.78 2kavA4 ARG 1882 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 2kavA4 ARG 1882 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2kavA4 ARG 1882 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2kavA4 ARG 1882 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18