============================================================================= 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 7 1.000 29.875 21.595 -13.167 -99.200 -91.000 PHE 23 1.000 11.288 7.456 -34.204 -99.200 -91.000 PHE 26 1.000 7.035 3.091 -39.548 -99.200 -91.000 TYR 27 0.840 9.648 0.446 -34.725 -99.200 -91.000 TRP 30 1.040 6.584 -3.404 -39.870 -99.200 -91.000 TRP6 30 1.020 6.935 -2.609 -42.104 -99.200 -91.000 PHE 33 1.000 -1.074 -2.437 -43.134 -99.200 -91.000 PHE 40 1.000 12.733 -7.498 -46.264 -99.200 -91.000 TYR 43 0.840 5.078 1.523 -54.476 -99.200 -91.000 PHE 49 1.000 3.271 1.225 -42.429 -99.200 -91.000 HIS 81 0.900 14.915 -2.512 -44.079 -99.200 -91.000 PHE 87 1.000 15.976 8.842 -45.001 -99.200 -91.000 PHE 89 1.000 5.488 6.053 -45.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbiA1 GLY -4 HA2 -0.10 -0.05 0.18 -0.51 4.01 3.53 2kbiA1 GLY -4 HA3 -0.06 -0.03 0.15 -0.51 4.01 3.56 2kbiA1 PRO -3 HA -0.10 0.05 0.47 -0.51 4.44 4.35 2kbiA1 PRO -3 HB2 -0.15 0.09 0.03 -0.04 2.28 2.22 2kbiA1 PRO -3 HB3 -0.31 -0.01 0.09 -0.04 2.02 1.74 2kbiA1 PRO -3 HG2 -0.34 0.07 -0.05 -0.04 2.03 1.66 2kbiA1 PRO -3 HG3 -1.35 0.02 0.01 -0.04 2.03 0.66 2kbiA1 PRO -3 HD2 -0.21 0.09 0.15 -0.04 3.68 3.67 2kbiA1 PRO -3 HD3 -0.31 0.09 0.13 -0.04 3.65 3.52 2kbiA1 GLY -2 H -0.01 0.08 0.14 -0.55 8.43 8.09 2kbiA1 GLY -2 HA2 0.02 0.14 0.63 -0.51 4.01 4.29 2kbiA1 GLY -2 HA3 0.02 0.02 0.35 -0.51 4.01 3.88 2kbiA1 SER -1 H 0.03 0.16 0.14 -0.55 8.46 8.24 2kbiA1 SER -1 HA 0.04 0.05 0.33 -0.75 4.49 4.14 2kbiA1 SER -1 HB2 0.07 0.14 -0.08 -0.04 3.95 4.05 2kbiA1 SER -1 HB3 0.04 0.01 0.19 -0.04 3.93 4.12 2kbiA1 GLU 1773 H 0.07 0.09 -0.39 -0.55 8.60 7.82 2kbiA1 GLU 1773 HA 0.09 0.10 0.26 -0.75 4.29 3.98 2kbiA1 GLU 1773 HB2 0.04 0.04 -0.01 -0.04 2.09 2.12 2kbiA1 GLU 1773 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 2kbiA1 GLU 1773 HG2 0.03 -0.05 -0.39 -0.04 2.34 1.88 2kbiA1 GLU 1773 HG3 0.02 -0.02 0.08 -0.04 2.34 2.37 2kbiA1 ASN 1774 H 0.03 0.43 0.51 -0.55 8.53 8.95 2kbiA1 ASN 1774 HA -0.10 0.06 0.55 -0.75 4.76 4.51 2kbiA1 ASN 1774 HB2 -0.04 -0.03 0.16 -0.04 2.88 2.92 2kbiA1 ASN 1774 HB3 -0.04 0.09 0.15 -0.04 2.79 2.95 2kbiA1 ASN 1774 HD21 -0.08 -0.01 0.06 -0.04 7.03 6.96 2kbiA1 ASN 1774 HD22 -0.11 -0.01 0.03 -0.04 7.74 7.60 2kbiA1 PHE 1775 H 0.09 0.23 -0.37 -0.55 8.34 7.73 2kbiA1 PHE 1775 HA 0.00 0.03 0.23 -0.75 4.62 4.12 2kbiA1 PHE 1775 HB2 0.00 -0.09 0.04 -0.04 3.15 3.05 2kbiA1 PHE 1775 HB3 0.00 0.15 -0.22 -0.04 3.06 2.95 2kbiA1 PHE 1775 HD2 0.00 0.06 -0.28 -0.04 7.28 7.01 2kbiA1 PHE 1775 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.26 2kbiA1 PHE 1775 HZ 0.00 -0.06 -0.01 -0.04 7.32 7.22 2kbiA1 SER 1776 H -0.43 0.50 -0.39 -0.55 8.46 7.59 2kbiA1 SER 1776 HA -0.03 0.08 0.57 -0.75 4.49 4.35 2kbiA1 SER 1776 HB2 -0.43 0.09 0.15 -0.04 3.95 3.72 2kbiA1 SER 1776 HB3 -0.21 0.06 0.05 -0.04 3.93 3.79 2kbiA1 VAL 1777 H -0.03 0.03 0.20 -0.55 8.24 7.88 2kbiA1 VAL 1777 HA -0.02 0.18 0.70 -0.75 4.13 4.23 2kbiA1 VAL 1777 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2kbiA1 VAL 1777 HG13 -0.00 -0.00 0.08 -0.04 0.97 1.01 2kbiA1 VAL 1777 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 2kbiA1 ALA 1778 H -0.04 -0.01 0.17 -0.55 8.40 7.97 2kbiA1 ALA 1778 HA -0.02 0.18 0.73 -0.75 4.34 4.48 2kbiA1 ALA 1778 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2kbiA1 THR 1779 H -0.02 0.26 0.20 -0.55 8.28 8.17 2kbiA1 THR 1779 HA -0.03 0.14 0.53 -0.75 4.39 4.28 2kbiA1 THR 1779 HB -0.03 0.10 -0.05 -0.04 4.32 4.30 2kbiA1 THR 1779 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 2kbiA1 GLU 1780 H -0.02 0.09 0.17 -0.55 8.60 8.30 2kbiA1 GLU 1780 HA -0.01 0.20 0.74 -0.75 4.29 4.47 2kbiA1 GLU 1780 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 2kbiA1 GLU 1780 HB3 -0.01 0.03 -0.11 -0.04 1.99 1.87 2kbiA1 GLU 1780 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2kbiA1 GLU 1780 HG3 -0.00 0.02 -0.15 -0.04 2.34 2.16 2kbiA1 GLU 1781 H -0.01 -0.05 0.10 -0.55 8.60 8.10 2kbiA1 GLU 1781 HA 0.00 0.03 0.57 -0.75 4.29 4.13 2kbiA1 GLU 1781 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.14 2kbiA1 GLU 1781 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.11 2kbiA1 GLU 1781 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2kbiA1 GLU 1781 HG3 0.00 0.21 -0.10 -0.04 2.34 2.41 2kbiA1 SER 1782 H 0.00 0.10 0.23 -0.55 8.46 8.25 2kbiA1 SER 1782 HA 0.00 0.07 0.40 -0.75 4.49 4.21 2kbiA1 SER 1782 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2kbiA1 SER 1782 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 2kbiA1 THR 1783 H 0.01 0.16 0.06 -0.55 8.28 7.97 2kbiA1 THR 1783 HA 0.01 0.12 0.77 -0.75 4.39 4.54 2kbiA1 THR 1783 HB 0.00 0.02 0.03 -0.04 4.32 4.33 2kbiA1 THR 1783 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 2kbiA1 GLU 1784 H 0.01 0.29 0.11 -0.55 8.60 8.47 2kbiA1 GLU 1784 HA 0.01 0.20 0.65 -0.75 4.29 4.40 2kbiA1 GLU 1784 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 2kbiA1 GLU 1784 HB3 0.03 0.03 -0.12 -0.04 1.99 1.88 2kbiA1 GLU 1784 HG2 0.03 -0.05 -0.06 -0.04 2.34 2.23 2kbiA1 GLU 1784 HG3 0.05 0.10 -0.15 -0.04 2.34 2.29 2kbiA1 PRO 1785 HA -0.01 0.11 0.41 -0.51 4.44 4.44 2kbiA1 PRO 1785 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 2kbiA1 PRO 1785 HB3 -0.02 0.06 0.08 -0.04 2.02 2.09 2kbiA1 PRO 1785 HG2 -0.02 -0.06 -0.04 -0.04 2.03 1.87 2kbiA1 PRO 1785 HG3 -0.02 0.22 -0.04 -0.04 2.03 2.16 2kbiA1 PRO 1785 HD2 0.01 0.05 0.20 -0.04 3.68 3.91 2kbiA1 PRO 1785 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 2kbiA1 LEU 1786 H -0.00 0.05 -0.19 -0.55 8.37 7.69 2kbiA1 LEU 1786 HA -0.09 0.11 0.62 -0.75 4.35 4.23 2kbiA1 LEU 1786 HB2 0.04 -0.00 -0.03 -0.04 1.64 1.61 2kbiA1 LEU 1786 HB3 -0.26 -0.04 0.06 -0.04 1.64 1.36 2kbiA1 LEU 1786 HG -0.05 0.00 -0.06 -0.04 1.64 1.49 2kbiA1 LEU 1786 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 2kbiA1 LEU 1786 HD23 -0.19 0.02 -0.03 -0.04 0.89 0.64 2kbiA1 SER 1787 H -0.11 0.12 0.20 -0.55 8.46 8.13 2kbiA1 SER 1787 HA 0.08 0.23 0.58 -0.75 4.49 4.62 2kbiA1 SER 1787 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 2kbiA1 SER 1787 HB3 0.01 0.22 -0.08 -0.04 3.93 4.04 2kbiA1 GLU 1788 H 0.10 0.26 0.15 -0.55 8.60 8.57 2kbiA1 GLU 1788 HA 0.32 0.09 0.42 -0.75 4.29 4.36 2kbiA1 GLU 1788 HB2 0.10 0.07 0.15 -0.04 2.09 2.37 2kbiA1 GLU 1788 HB3 0.08 0.02 0.10 -0.04 1.99 2.16 2kbiA1 GLU 1788 HG2 0.08 0.06 0.01 -0.04 2.34 2.45 2kbiA1 GLU 1788 HG3 0.12 -0.03 -0.03 -0.04 2.34 2.36 2kbiA1 ASP 1789 H 0.05 0.11 -0.22 -0.55 8.40 7.79 2kbiA1 ASP 1789 HA 0.06 0.09 0.39 -0.75 4.63 4.41 2kbiA1 ASP 1789 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 2kbiA1 ASP 1789 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 2kbiA1 ASP 1790 H -0.08 0.21 -0.29 -0.55 8.40 7.69 2kbiA1 ASP 1790 HA -0.10 0.12 0.47 -0.75 4.63 4.36 2kbiA1 ASP 1790 HB2 -0.57 0.09 0.18 -0.04 2.71 2.37 2kbiA1 ASP 1790 HB3 -0.36 0.04 0.04 -0.04 2.70 2.38 2kbiA1 PHE 1791 H -0.21 0.26 -0.09 -0.55 8.34 7.75 2kbiA1 PHE 1791 HA -0.21 0.05 0.47 -0.75 4.62 4.18 2kbiA1 PHE 1791 HB2 0.02 0.09 0.14 -0.04 3.15 3.36 2kbiA1 PHE 1791 HB3 -0.09 0.00 0.04 -0.04 3.06 2.97 2kbiA1 PHE 1791 HD2 -0.16 -0.01 -0.04 -0.04 7.28 7.03 2kbiA1 PHE 1791 HE2 -0.09 0.00 -0.12 -0.04 7.38 7.13 2kbiA1 PHE 1791 HZ -0.05 0.02 -0.07 -0.04 7.32 7.19 2kbiA1 ASP 1792 H 0.18 0.53 -0.07 -0.55 8.40 8.49 2kbiA1 ASP 1792 HA 0.28 0.02 0.43 -0.75 4.63 4.61 2kbiA1 ASP 1792 HB2 0.15 0.03 0.09 -0.04 2.71 2.94 2kbiA1 ASP 1792 HB3 0.11 0.04 0.15 -0.04 2.70 2.95 2kbiA1 MET 1793 H 0.08 0.52 -0.17 -0.55 8.47 8.35 2kbiA1 MET 1793 HA 0.09 0.01 0.46 -0.75 4.52 4.33 2kbiA1 MET 1793 HB2 0.04 0.01 0.15 -0.04 2.15 2.30 2kbiA1 MET 1793 HB3 0.03 0.12 0.23 -0.04 2.03 2.37 2kbiA1 MET 1793 HG2 0.04 -0.02 0.04 -0.04 2.63 2.66 2kbiA1 MET 1793 HG3 0.02 0.01 0.04 -0.04 2.56 2.58 2kbiA1 MET 1793 HE3 -0.02 0.03 -0.02 -0.04 2.10 2.05 2kbiA1 PHE 1794 H 0.14 0.55 -0.12 -0.55 8.34 8.36 2kbiA1 PHE 1794 HA 0.12 0.01 0.38 -0.75 4.62 4.38 2kbiA1 PHE 1794 HB2 -0.10 0.08 0.13 -0.04 3.15 3.22 2kbiA1 PHE 1794 HB3 -0.32 0.07 0.19 -0.04 3.06 2.97 2kbiA1 PHE 1794 HD2 -0.15 0.03 -0.14 -0.04 7.28 6.99 2kbiA1 PHE 1794 HE2 -0.13 0.01 -0.11 -0.04 7.38 7.11 2kbiA1 PHE 1794 HZ -0.06 -0.04 -0.08 -0.04 7.32 7.10 2kbiA1 TYR 1795 H 0.11 0.62 -0.06 -0.55 8.29 8.41 2kbiA1 TYR 1795 HA 0.29 -0.04 0.41 -0.75 4.56 4.47 2kbiA1 TYR 1795 HB2 0.17 0.10 0.12 -0.04 3.06 3.41 2kbiA1 TYR 1795 HB3 0.15 -0.03 0.05 -0.04 2.98 3.11 2kbiA1 TYR 1795 HD2 0.09 -0.02 -0.08 -0.04 7.15 7.10 2kbiA1 TYR 1795 HE2 -0.05 -0.05 -0.06 -0.04 6.85 6.65 2kbiA1 GLU 1796 H 0.25 0.55 -0.16 -0.55 8.60 8.68 2kbiA1 GLU 1796 HA 0.16 0.01 0.50 -0.75 4.29 4.20 2kbiA1 GLU 1796 HB2 0.13 0.03 0.11 -0.04 2.09 2.32 2kbiA1 GLU 1796 HB3 0.12 0.08 0.18 -0.04 1.99 2.33 2kbiA1 GLU 1796 HG2 0.08 0.02 -0.17 -0.04 2.34 2.23 2kbiA1 GLU 1796 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 2kbiA1 ILE 1797 H 0.17 0.56 -0.07 -0.55 8.25 8.36 2kbiA1 ILE 1797 HA 0.16 0.05 0.48 -0.75 4.18 4.12 2kbiA1 ILE 1797 HB 0.15 0.08 0.08 -0.04 1.89 2.15 2kbiA1 ILE 1797 HG12 0.09 0.10 0.07 -0.04 1.49 1.71 2kbiA1 ILE 1797 HG13 0.03 -0.06 -0.07 -0.04 1.21 1.07 2kbiA1 ILE 1797 HG23 0.24 -0.03 -0.21 -0.04 0.93 0.89 2kbiA1 ILE 1797 HD13 0.07 -0.00 -0.04 -0.04 0.88 0.87 2kbiA1 TRP 1798 H 0.37 0.58 -0.12 -0.55 7.97 8.25 2kbiA1 TRP 1798 HA -0.12 -0.04 0.31 -0.75 4.62 4.01 2kbiA1 TRP 1798 HB2 -0.19 0.08 0.06 -0.04 3.23 3.14 2kbiA1 TRP 1798 HB3 0.10 0.15 0.15 -0.04 3.23 3.59 2kbiA1 TRP 1798 HD1 0.03 0.11 -0.12 -0.04 7.22 7.20 2kbiA1 TRP 1798 HE1 -0.06 -0.12 -0.06 -0.04 10.20 9.93 2kbiA1 TRP 1798 HE3 -1.37 0.08 -0.07 -0.04 7.59 6.20 2kbiA1 TRP 1798 HZ2 -0.12 -0.17 -0.50 -0.04 7.44 6.61 2kbiA1 TRP 1798 HZ3 -0.62 0.02 -0.13 -0.04 7.13 6.36 2kbiA1 TRP 1798 HH2 -0.15 0.01 -0.26 -0.04 7.19 6.76 2kbiA1 GLU 1799 H 0.23 0.46 -0.30 -0.55 8.60 8.44 2kbiA1 GLU 1799 HA -0.03 0.07 0.15 -0.75 4.29 3.73 2kbiA1 GLU 1799 HB2 0.14 0.07 0.13 -0.04 2.09 2.39 2kbiA1 GLU 1799 HB3 0.06 0.16 0.05 -0.04 1.99 2.23 2kbiA1 GLU 1799 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 2kbiA1 GLU 1799 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 2kbiA1 LYS 1800 H -0.02 0.42 -0.54 -0.55 8.42 7.72 2kbiA1 LYS 1800 HA -0.23 0.04 0.44 -0.75 4.32 3.83 2kbiA1 LYS 1800 HB2 -0.33 0.14 0.07 -0.04 1.87 1.71 2kbiA1 LYS 1800 HB3 -0.47 -0.06 0.08 -0.04 1.79 1.30 2kbiA1 LYS 1800 HG2 -0.09 -0.05 0.01 -0.04 1.46 1.28 2kbiA1 LYS 1800 HG3 0.00 0.12 0.09 -0.04 1.46 1.63 2kbiA1 LYS 1800 HD2 0.06 0.03 0.05 -0.04 1.69 1.78 2kbiA1 LYS 1800 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.53 2kbiA1 LYS 1800 HE2 0.04 0.06 -0.07 -0.04 2.99 2.98 2kbiA1 LYS 1800 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2kbiA1 PHE 1801 H -0.20 0.36 -0.21 -0.55 8.34 7.74 2kbiA1 PHE 1801 HA -0.19 0.13 0.78 -0.75 4.62 4.58 2kbiA1 PHE 1801 HB2 -0.68 0.06 0.05 -0.04 3.15 2.53 2kbiA1 PHE 1801 HB3 -0.35 -0.12 0.06 -0.04 3.06 2.61 2kbiA1 PHE 1801 HD2 -0.05 0.06 -0.02 -0.04 7.28 7.23 2kbiA1 PHE 1801 HE2 0.07 0.01 -0.08 -0.04 7.38 7.34 2kbiA1 PHE 1801 HZ 0.03 0.06 -0.22 -0.04 7.32 7.15 2kbiA1 ASP 1802 H -0.49 0.50 0.04 -0.55 8.40 7.90 2kbiA1 ASP 1802 HA -0.19 0.12 0.76 -0.75 4.63 4.57 2kbiA1 ASP 1802 HB2 -0.60 0.15 -0.06 -0.04 2.71 2.16 2kbiA1 ASP 1802 HB3 -1.04 0.09 0.07 -0.04 2.70 1.77 2kbiA1 PRO 1803 HA -0.04 0.17 0.59 -0.51 4.44 4.65 2kbiA1 PRO 1803 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 2kbiA1 PRO 1803 HB3 -0.07 0.20 0.13 -0.04 2.02 2.24 2kbiA1 PRO 1803 HG2 -0.05 -0.05 0.01 -0.04 2.03 1.90 2kbiA1 PRO 1803 HG3 -0.08 0.08 -0.00 -0.04 2.03 1.98 2kbiA1 PRO 1803 HD2 -0.10 0.10 -0.04 -0.04 3.68 3.60 2kbiA1 PRO 1803 HD3 -0.16 0.22 -0.38 -0.04 3.65 3.29 2kbiA1 GLU 1804 H -0.02 0.09 -0.23 -0.55 8.60 7.89 2kbiA1 GLU 1804 HA 0.01 0.16 0.51 -0.75 4.29 4.22 2kbiA1 GLU 1804 HB2 0.03 -0.09 0.05 -0.04 2.09 2.04 2kbiA1 GLU 1804 HB3 0.04 0.04 0.09 -0.04 1.99 2.11 2kbiA1 GLU 1804 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.30 2kbiA1 GLU 1804 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2kbiA1 ALA 1805 H 0.04 0.27 -0.51 -0.55 8.40 7.65 2kbiA1 ALA 1805 HA 0.17 0.05 0.27 -0.75 4.34 4.08 2kbiA1 ALA 1805 HB3 0.06 0.05 0.02 -0.04 1.41 1.50 2kbiA1 THR 1806 H 0.10 0.02 -0.31 -0.55 8.28 7.54 2kbiA1 THR 1806 HA 0.08 0.16 0.36 -0.75 4.39 4.23 2kbiA1 THR 1806 HB 0.31 0.02 0.07 -0.04 4.32 4.68 2kbiA1 THR 1806 HG23 0.11 0.01 -0.03 -0.04 1.22 1.27 2kbiA1 GLN 1807 H 0.19 0.03 -0.40 -0.55 8.47 7.75 2kbiA1 GLN 1807 HA 0.13 0.02 0.23 -0.75 4.36 3.99 2kbiA1 GLN 1807 HB2 -0.43 0.16 0.30 -0.04 2.15 2.14 2kbiA1 GLN 1807 HB3 -0.27 -0.19 0.24 -0.04 2.02 1.76 2kbiA1 GLN 1807 HG2 -0.08 0.18 -0.36 -0.04 2.40 2.10 2kbiA1 GLN 1807 HG3 -0.09 -0.02 -0.01 -0.04 2.39 2.23 2kbiA1 GLN 1807 HE21 0.04 0.52 -0.05 -0.04 6.97 7.43 2kbiA1 GLN 1807 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.64 2kbiA1 PHE 1808 H 0.21 0.07 -0.20 -0.55 8.34 7.86 2kbiA1 PHE 1808 HA 0.32 0.28 0.90 -0.75 4.62 5.37 2kbiA1 PHE 1808 HB2 0.12 -0.01 -0.12 -0.04 3.15 3.10 2kbiA1 PHE 1808 HB3 0.14 -0.04 -0.08 -0.04 3.06 3.04 2kbiA1 PHE 1808 HD2 0.15 -0.04 -0.23 -0.04 7.28 7.12 2kbiA1 PHE 1808 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 2kbiA1 PHE 1808 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2kbiA1 ILE 1809 H 0.33 0.49 0.28 -0.55 8.25 8.80 2kbiA1 ILE 1809 HA 0.02 0.16 0.48 -0.75 4.18 4.08 2kbiA1 ILE 1809 HB -0.14 -0.03 0.08 -0.04 1.89 1.77 2kbiA1 ILE 1809 HG12 0.07 -0.01 -0.10 -0.04 1.49 1.40 2kbiA1 ILE 1809 HG13 0.01 -0.02 -0.25 -0.04 1.21 0.91 2kbiA1 ILE 1809 HG23 -0.73 0.04 -0.23 -0.04 0.93 -0.03 2kbiA1 ILE 1809 HD13 -0.40 0.01 -0.16 -0.04 0.88 0.30 2kbiA1 GLU 1810 H 0.03 0.20 0.15 -0.55 8.60 8.43 2kbiA1 GLU 1810 HA 0.10 0.21 0.81 -0.75 4.29 4.66 2kbiA1 GLU 1810 HB2 0.05 -0.02 0.11 -0.04 2.09 2.18 2kbiA1 GLU 1810 HB3 0.08 -0.03 0.12 -0.04 1.99 2.12 2kbiA1 GLU 1810 HG2 0.05 0.03 -0.04 -0.04 2.34 2.34 2kbiA1 GLU 1810 HG3 0.04 -0.01 0.02 -0.04 2.34 2.36 2kbiA1 TYR 1811 H 0.21 0.73 0.36 -0.55 8.29 9.04 2kbiA1 TYR 1811 HA 0.07 0.06 0.44 -0.75 4.56 4.37 2kbiA1 TYR 1811 HB2 0.05 0.07 0.08 -0.04 3.06 3.23 2kbiA1 TYR 1811 HB3 0.04 0.03 0.08 -0.04 2.98 3.09 2kbiA1 TYR 1811 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.05 2kbiA1 TYR 1811 HE2 0.06 0.06 -0.07 -0.04 6.85 6.86 2kbiA1 SER 1812 H 0.14 0.12 -0.17 -0.55 8.46 8.00 2kbiA1 SER 1812 HA 0.10 0.11 0.41 -0.75 4.49 4.36 2kbiA1 SER 1812 HB2 0.06 -0.02 0.00 -0.04 3.95 3.96 2kbiA1 SER 1812 HB3 0.06 0.06 0.10 -0.04 3.93 4.11 2kbiA1 VAL 1813 H 0.03 0.30 -0.39 -0.55 8.24 7.63 2kbiA1 VAL 1813 HA 0.03 0.14 0.77 -0.75 4.13 4.31 2kbiA1 VAL 1813 HB 0.14 0.02 0.15 -0.04 2.12 2.39 2kbiA1 VAL 1813 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2kbiA1 VAL 1813 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 2kbiA1 LEU 1814 H -0.05 0.28 0.00 -0.55 8.37 8.05 2kbiA1 LEU 1814 HA 0.00 0.04 0.38 -0.75 4.35 4.02 2kbiA1 LEU 1814 HB2 -0.09 0.03 0.02 -0.04 1.64 1.56 2kbiA1 LEU 1814 HB3 -0.33 0.13 0.13 -0.04 1.64 1.53 2kbiA1 LEU 1814 HG 0.04 0.01 -0.16 -0.04 1.64 1.49 2kbiA1 LEU 1814 HD13 0.19 -0.01 -0.03 -0.04 0.93 1.04 2kbiA1 LEU 1814 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.52 2kbiA1 SER 1815 H -0.08 0.19 -0.34 -0.55 8.46 7.68 2kbiA1 SER 1815 HA -0.06 0.11 0.41 -0.75 4.49 4.19 2kbiA1 SER 1815 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.82 2kbiA1 SER 1815 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 2kbiA1 ASP 1816 H -0.05 0.09 -0.28 -0.55 8.40 7.61 2kbiA1 ASP 1816 HA -0.01 0.09 0.53 -0.75 4.63 4.49 2kbiA1 ASP 1816 HB2 0.06 0.09 0.17 -0.04 2.71 2.98 2kbiA1 ASP 1816 HB3 0.24 0.05 0.02 -0.04 2.70 2.96 2kbiA1 PHE 1817 H -0.36 0.53 -0.07 -0.55 8.34 7.89 2kbiA1 PHE 1817 HA -0.90 0.07 0.38 -0.75 4.62 3.41 2kbiA1 PHE 1817 HB2 -1.26 -0.01 0.03 -0.04 3.15 1.87 2kbiA1 PHE 1817 HB3 -0.36 0.04 0.12 -0.04 3.06 2.81 2kbiA1 PHE 1817 HD2 -0.11 0.04 -0.12 -0.04 7.28 7.06 2kbiA1 PHE 1817 HE2 -0.07 -0.01 -0.21 -0.04 7.38 7.04 2kbiA1 PHE 1817 HZ -1.60 -0.01 -0.09 -0.04 7.32 5.58 2kbiA1 ALA 1818 H -0.05 0.59 -0.12 -0.55 8.40 8.26 2kbiA1 ALA 1818 HA -0.32 0.04 0.35 -0.75 4.34 3.66 2kbiA1 ALA 1818 HB3 -0.16 0.01 0.11 -0.04 1.41 1.33 2kbiA1 ASP 1819 H -0.15 0.26 -0.48 -0.55 8.40 7.49 2kbiA1 ASP 1819 HA -0.12 0.06 0.54 -0.75 4.63 4.36 2kbiA1 ASP 1819 HB2 -0.07 0.00 0.14 -0.04 2.71 2.74 2kbiA1 ASP 1819 HB3 -0.04 0.07 0.11 -0.04 2.70 2.80 2kbiA1 ALA 1820 H -0.17 0.37 -0.30 -0.55 8.40 7.75 2kbiA1 ALA 1820 HA 0.02 0.07 0.59 -0.75 4.34 4.26 2kbiA1 ALA 1820 HB3 0.17 0.00 0.07 -0.04 1.41 1.61 2kbiA1 LEU 1821 H -0.21 0.18 -0.22 -0.55 8.37 7.56 2kbiA1 LEU 1821 HA -0.07 0.00 0.37 -0.75 4.35 3.90 2kbiA1 LEU 1821 HB2 -0.19 0.08 -0.16 -0.04 1.64 1.33 2kbiA1 LEU 1821 HB3 -0.08 -0.01 -0.12 -0.04 1.64 1.39 2kbiA1 LEU 1821 HG -0.57 0.04 -0.08 -0.04 1.64 1.00 2kbiA1 LEU 1821 HD13 -0.43 0.01 -0.17 -0.04 0.93 0.30 2kbiA1 LEU 1821 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 2kbiA1 SER 1822 H -0.03 0.07 0.09 -0.55 8.46 8.04 2kbiA1 SER 1822 HA -0.04 0.15 0.72 -0.75 4.49 4.58 2kbiA1 SER 1822 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.91 2kbiA1 SER 1822 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 2kbiA1 GLU 1823 H -0.04 0.13 0.10 -0.55 8.60 8.25 2kbiA1 GLU 1823 HA -0.06 0.06 0.44 -0.75 4.29 3.98 2kbiA1 GLU 1823 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 2kbiA1 GLU 1823 HB3 -0.05 0.06 0.04 -0.04 1.99 2.00 2kbiA1 GLU 1823 HG2 -0.06 0.10 -0.01 -0.04 2.34 2.33 2kbiA1 GLU 1823 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.26 2kbiA1 PRO 1824 HA -0.06 0.08 0.35 -0.51 4.44 4.30 2kbiA1 PRO 1824 HB2 -0.06 0.08 0.04 -0.04 2.28 2.30 2kbiA1 PRO 1824 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2kbiA1 PRO 1824 HG2 -0.08 0.01 0.01 -0.04 2.03 1.93 2kbiA1 PRO 1824 HG3 -0.07 0.06 0.06 -0.04 2.03 2.03 2kbiA1 PRO 1824 HD2 -0.08 0.03 0.30 -0.04 3.68 3.89 2kbiA1 PRO 1824 HD3 -0.06 0.11 0.17 -0.04 3.65 3.84 2kbiA1 LEU 1825 H -0.05 0.16 -0.06 -0.55 8.37 7.88 2kbiA1 LEU 1825 HA -0.01 0.11 0.28 -0.75 4.35 3.98 2kbiA1 LEU 1825 HB2 0.06 0.05 0.02 -0.04 1.64 1.72 2kbiA1 LEU 1825 HB3 0.22 -0.02 0.02 -0.04 1.64 1.82 2kbiA1 LEU 1825 HG -0.07 -0.02 0.00 -0.04 1.64 1.51 2kbiA1 LEU 1825 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2kbiA1 LEU 1825 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.63 2kbiA1 ARG 1826 H -0.08 0.16 -0.39 -0.55 8.46 7.60 2kbiA1 ARG 1826 HA -0.20 0.15 0.32 -0.75 4.34 3.86 2kbiA1 ARG 1826 HB2 -0.09 0.04 -0.73 -0.04 1.90 1.07 2kbiA1 ARG 1826 HB3 -0.09 -0.14 -0.31 -0.04 1.80 1.22 2kbiA1 ARG 1826 HG2 -0.08 -0.06 -0.18 -0.04 1.67 1.31 2kbiA1 ARG 1826 HG3 -0.10 -0.15 -0.38 -0.04 1.67 1.00 2kbiA1 ARG 1826 HD2 -0.14 0.08 -0.18 -0.04 3.22 2.93 2kbiA1 ARG 1826 HD3 -0.12 0.18 -0.19 -0.04 3.22 3.06 2kbiA1 ILE 1827 H -0.27 0.66 0.09 -0.55 8.25 8.17 2kbiA1 ILE 1827 HA -0.17 0.09 0.52 -0.75 4.18 3.86 2kbiA1 ILE 1827 HB -0.30 -0.11 0.09 -0.04 1.89 1.52 2kbiA1 ILE 1827 HG12 -0.36 -0.06 -0.03 -0.04 1.49 1.00 2kbiA1 ILE 1827 HG13 -0.35 0.22 -0.17 -0.04 1.21 0.87 2kbiA1 ILE 1827 HG23 -0.14 0.00 -0.04 -0.04 0.93 0.71 2kbiA1 ILE 1827 HD13 -1.22 -0.01 -0.02 -0.04 0.88 -0.40 2kbiA1 ALA 1828 H -0.10 0.14 -0.10 -0.55 8.40 7.80 2kbiA1 ALA 1828 HA -0.08 0.03 0.34 -0.75 4.34 3.87 2kbiA1 ALA 1828 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2kbiA1 LYS 1829 H -0.06 0.11 0.16 -0.55 8.42 8.09 2kbiA1 LYS 1829 HA -0.04 -0.19 0.30 -0.75 4.32 3.63 2kbiA1 LYS 1829 HB2 -0.04 0.07 0.14 -0.04 1.87 2.01 2kbiA1 LYS 1829 HB3 -0.03 0.04 0.09 -0.04 1.79 1.86 2kbiA1 LYS 1829 HG2 -0.01 0.05 -0.08 -0.04 1.46 1.38 2kbiA1 LYS 1829 HG3 -0.02 -0.17 0.08 -0.04 1.46 1.31 2kbiA1 LYS 1829 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 2kbiA1 LYS 1829 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.60 2kbiA1 LYS 1829 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.76 2kbiA1 LYS 1829 HE3 -0.01 0.09 -0.00 -0.04 2.99 3.02 2kbiA1 PRO 1830 HA -0.02 -0.06 0.41 -0.51 4.44 4.26 2kbiA1 PRO 1830 HB2 -0.01 -0.06 0.02 -0.04 2.28 2.19 2kbiA1 PRO 1830 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2kbiA1 PRO 1830 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 2kbiA1 PRO 1830 HG3 -0.01 0.03 0.10 -0.04 2.03 2.12 2kbiA1 PRO 1830 HD2 -0.02 0.16 0.32 -0.04 3.68 4.10 2kbiA1 PRO 1830 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 2kbiA1 ASN 1831 H -0.03 0.07 0.16 -0.55 8.53 8.18 2kbiA1 ASN 1831 HA -0.04 0.23 0.74 -0.75 4.76 4.93 2kbiA1 ASN 1831 HB2 -0.11 -0.03 0.00 -0.04 2.88 2.70 2kbiA1 ASN 1831 HB3 -0.09 0.28 -0.54 -0.04 2.79 2.40 2kbiA1 ASN 1831 HD21 -0.12 0.63 -0.12 -0.04 7.03 7.37 2kbiA1 ASN 1831 HD22 -0.09 0.40 0.11 -0.04 7.74 8.12 2kbiA1 GLN 1832 H -0.00 0.07 0.09 -0.55 8.47 8.08 2kbiA1 GLN 1832 HA 0.03 0.09 0.34 -0.75 4.36 4.06 2kbiA1 GLN 1832 HB2 0.08 0.08 0.06 -0.04 2.15 2.33 2kbiA1 GLN 1832 HB3 0.03 -0.00 0.12 -0.04 2.02 2.14 2kbiA1 GLN 1832 HG2 0.02 -0.09 0.06 -0.04 2.40 2.35 2kbiA1 GLN 1832 HG3 0.03 0.08 -0.07 -0.04 2.39 2.39 2kbiA1 GLN 1832 HE21 0.05 0.02 -0.04 -0.04 6.97 6.96 2kbiA1 GLN 1832 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2kbiA1 ILE 1833 H 0.02 0.09 -0.26 -0.55 8.25 7.55 2kbiA1 ILE 1833 HA 0.04 0.10 0.38 -0.75 4.18 3.94 2kbiA1 ILE 1833 HB 0.01 0.02 0.00 -0.04 1.89 1.88 2kbiA1 ILE 1833 HG12 0.02 0.05 -0.01 -0.04 1.49 1.50 2kbiA1 ILE 1833 HG13 0.02 -0.12 -0.01 -0.04 1.21 1.05 2kbiA1 ILE 1833 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 2kbiA1 ILE 1833 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 2kbiA1 SER 1834 H -0.00 0.07 -0.30 -0.55 8.46 7.68 2kbiA1 SER 1834 HA 0.00 0.07 0.41 -0.75 4.49 4.22 2kbiA1 SER 1834 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 2kbiA1 SER 1834 HB3 -0.05 0.10 0.14 -0.04 3.93 4.08 2kbiA1 LEU 1835 H 0.01 0.48 -0.08 -0.55 8.37 8.23 2kbiA1 LEU 1835 HA 0.10 0.02 0.35 -0.75 4.35 4.07 2kbiA1 LEU 1835 HB2 0.05 0.05 0.11 -0.04 1.64 1.81 2kbiA1 LEU 1835 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2kbiA1 LEU 1835 HG -0.04 0.12 -0.03 -0.04 1.64 1.65 2kbiA1 LEU 1835 HD13 -0.13 -0.03 -0.20 -0.04 0.93 0.53 2kbiA1 LEU 1835 HD23 0.11 0.00 -0.07 -0.04 0.89 0.90 2kbiA1 ILE 1836 H 0.12 0.49 -0.15 -0.55 8.25 8.16 2kbiA1 ILE 1836 HA 0.16 0.02 0.46 -0.75 4.18 4.07 2kbiA1 ILE 1836 HB 0.08 0.06 0.17 -0.04 1.89 2.15 2kbiA1 ILE 1836 HG12 0.09 -0.03 0.03 -0.04 1.49 1.54 2kbiA1 ILE 1836 HG13 0.21 0.01 0.05 -0.04 1.21 1.43 2kbiA1 ILE 1836 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.85 2kbiA1 ILE 1836 HD13 0.08 -0.05 -0.10 -0.04 0.88 0.77 2kbiA1 ASN 1837 H 0.06 0.36 -0.25 -0.55 8.53 8.15 2kbiA1 ASN 1837 HA 0.04 0.03 0.55 -0.75 4.76 4.63 2kbiA1 ASN 1837 HB2 0.03 0.09 0.17 -0.04 2.88 3.12 2kbiA1 ASN 1837 HB3 0.03 -0.07 0.07 -0.04 2.79 2.78 2kbiA1 ASN 1837 HD21 0.03 0.53 0.07 -0.04 7.03 7.62 2kbiA1 ASN 1837 HD22 0.02 -0.12 -0.03 -0.04 7.74 7.57 2kbiA1 MET 1838 H 0.09 0.27 -0.27 -0.55 8.47 8.01 2kbiA1 MET 1838 HA 0.07 0.03 0.63 -0.75 4.52 4.49 2kbiA1 MET 1838 HB2 0.14 0.15 0.11 -0.04 2.15 2.52 2kbiA1 MET 1838 HB3 0.13 -0.13 0.06 -0.04 2.03 2.04 2kbiA1 MET 1838 HG2 0.07 0.01 0.01 -0.04 2.63 2.68 2kbiA1 MET 1838 HG3 0.07 0.21 -0.04 -0.04 2.56 2.76 2kbiA1 MET 1838 HE3 -0.05 0.00 -0.12 -0.04 2.10 1.89 2kbiA1 ASP 1839 H 0.09 0.12 0.12 -0.55 8.40 8.18 2kbiA1 ASP 1839 HA 0.08 0.19 0.52 -0.75 4.63 4.66 2kbiA1 ASP 1839 HB2 0.08 -0.02 0.15 -0.04 2.71 2.89 2kbiA1 ASP 1839 HB3 0.07 0.05 0.09 -0.04 2.70 2.87 2kbiA1 LEU 1840 H 0.14 0.18 -0.74 -0.55 8.37 7.40 2kbiA1 LEU 1840 HA 0.15 -0.02 0.34 -0.75 4.35 4.07 2kbiA1 LEU 1840 HB2 0.23 0.12 0.02 -0.04 1.64 1.97 2kbiA1 LEU 1840 HB3 0.22 0.03 -0.07 -0.04 1.64 1.78 2kbiA1 LEU 1840 HG 0.18 -0.05 -0.01 -0.04 1.64 1.72 2kbiA1 LEU 1840 HD13 0.22 0.04 -0.00 -0.04 0.93 1.15 2kbiA1 LEU 1840 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2kbiA1 PRO 1841 HA 0.08 0.18 0.58 -0.51 4.44 4.77 2kbiA1 PRO 1841 HB2 0.07 -0.01 0.08 -0.04 2.28 2.38 2kbiA1 PRO 1841 HB3 0.07 0.10 0.13 -0.04 2.02 2.27 2kbiA1 PRO 1841 HG2 0.13 -0.14 -0.05 -0.04 2.03 1.94 2kbiA1 PRO 1841 HG3 0.10 0.02 0.06 -0.04 2.03 2.16 2kbiA1 PRO 1841 HD2 0.14 0.00 0.14 -0.04 3.68 3.91 2kbiA1 PRO 1841 HD3 0.12 0.24 0.20 -0.04 3.65 4.17 2kbiA1 MET 1842 H 0.06 0.29 0.21 -0.55 8.47 8.48 2kbiA1 MET 1842 HA 0.11 0.20 0.52 -0.75 4.52 4.59 2kbiA1 MET 1842 HB2 0.03 0.07 0.06 -0.04 2.15 2.27 2kbiA1 MET 1842 HB3 0.03 -0.44 0.14 -0.04 2.03 1.72 2kbiA1 MET 1842 HG2 0.12 0.00 -0.09 -0.04 2.63 2.62 2kbiA1 MET 1842 HG3 0.07 0.20 -0.35 -0.04 2.56 2.45 2kbiA1 MET 1842 HE3 -0.24 0.01 -0.12 -0.04 2.10 1.71 2kbiA1 VAL 1843 H 0.05 0.59 0.27 -0.55 8.24 8.60 2kbiA1 VAL 1843 HA -0.00 0.22 0.72 -0.75 4.13 4.31 2kbiA1 VAL 1843 HB -0.13 0.08 0.08 -0.04 2.12 2.10 2kbiA1 VAL 1843 HG13 0.16 -0.00 -0.07 -0.04 0.97 1.02 2kbiA1 VAL 1843 HG23 -0.28 0.01 -0.24 -0.04 0.95 0.40 2kbiA1 SER 1844 H -0.02 -0.08 0.15 -0.55 8.46 7.97 2kbiA1 SER 1844 HA -0.05 0.28 0.74 -0.75 4.49 4.70 2kbiA1 SER 1844 HB2 -0.05 0.12 0.07 -0.04 3.95 4.05 2kbiA1 SER 1844 HB3 -0.10 0.10 -0.13 -0.04 3.93 3.76 2kbiA1 GLY 1845 H -0.00 -0.01 0.05 -0.55 8.43 7.92 2kbiA1 GLY 1845 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 2kbiA1 GLY 1845 HA3 -0.01 0.23 0.72 -0.51 4.01 4.43 2kbiA1 ASP 1846 H 0.01 -0.22 -0.06 -0.55 8.40 7.58 2kbiA1 ASP 1846 HA 0.03 0.18 0.52 -0.75 4.63 4.61 2kbiA1 ASP 1846 HB2 0.04 -0.08 0.13 -0.04 2.71 2.76 2kbiA1 ASP 1846 HB3 0.01 0.19 -0.01 -0.04 2.70 2.85 2kbiA1 ARG 1847 H 0.03 -0.17 0.22 -0.55 8.46 7.98 2kbiA1 ARG 1847 HA 0.13 0.24 1.01 -0.75 4.34 4.96 2kbiA1 ARG 1847 HB2 -0.03 -0.08 0.01 -0.04 1.90 1.75 2kbiA1 ARG 1847 HB3 0.08 0.07 -0.05 -0.04 1.80 1.86 2kbiA1 ARG 1847 HG2 0.09 0.00 -0.46 -0.04 1.67 1.26 2kbiA1 ARG 1847 HG3 0.05 -0.04 -0.33 -0.04 1.67 1.30 2kbiA1 ARG 1847 HD2 -0.05 0.03 -0.14 -0.04 3.22 3.03 2kbiA1 ARG 1847 HD3 0.03 0.05 -0.14 -0.04 3.22 3.11 2kbiA1 ILE 1848 H 0.21 0.67 0.35 -0.55 8.25 8.92 2kbiA1 ILE 1848 HA 0.21 0.03 0.78 -0.75 4.18 4.46 2kbiA1 ILE 1848 HB 0.19 -0.01 -0.07 -0.04 1.89 1.96 2kbiA1 ILE 1848 HG12 0.26 0.12 -0.12 -0.04 1.49 1.72 2kbiA1 ILE 1848 HG13 0.25 0.05 -0.38 -0.04 1.21 1.08 2kbiA1 ILE 1848 HG23 0.17 0.06 -0.05 -0.04 0.93 1.06 2kbiA1 ILE 1848 HD13 0.21 -0.02 -0.16 -0.04 0.88 0.86 2kbiA1 HIS 1849 H 0.32 0.15 0.11 -0.55 8.41 8.44 2kbiA1 HIS 1849 HA 0.25 0.32 0.73 -0.75 4.63 5.17 2kbiA1 HIS 1849 HB2 0.33 0.06 0.08 -0.04 3.26 3.69 2kbiA1 HIS 1849 HB3 0.11 -0.04 0.13 -0.04 3.20 3.36 2kbiA1 HIS 1849 HD2 -0.46 0.20 0.13 -0.04 6.97 6.80 2kbiA1 HIS 1849 HE1 -0.08 0.07 0.02 -0.04 7.75 7.72 2kbiA1 CYS 1850 H -0.42 0.79 0.32 -0.55 8.50 8.64 2kbiA1 CYS 1850 HA -0.94 0.06 0.27 -0.75 4.58 3.22 2kbiA1 CYS 1850 HB2 -1.02 0.04 0.10 -0.04 2.97 2.05 2kbiA1 CYS 1850 HB3 -0.80 -0.04 0.19 -0.04 2.97 2.28 2kbiA1 MET 1851 H -1.06 0.16 -0.04 -0.55 8.47 6.98 2kbiA1 MET 1851 HA -0.26 0.08 0.37 -0.75 4.52 3.97 2kbiA1 MET 1851 HB2 -0.19 0.03 0.10 -0.04 2.15 2.05 2kbiA1 MET 1851 HB3 -0.05 0.01 0.04 -0.04 2.03 1.99 2kbiA1 MET 1851 HG2 -0.03 0.05 -0.01 -0.04 2.63 2.60 2kbiA1 MET 1851 HG3 -0.05 0.01 -0.09 -0.04 2.56 2.39 2kbiA1 MET 1851 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2kbiA1 ASP 1852 H -0.13 0.14 -0.32 -0.55 8.40 7.54 2kbiA1 ASP 1852 HA 0.09 0.09 0.47 -0.75 4.63 4.53 2kbiA1 ASP 1852 HB2 0.13 0.03 0.12 -0.04 2.71 2.95 2kbiA1 ASP 1852 HB3 0.12 0.07 0.06 -0.04 2.70 2.91 2kbiA1 ILE 1853 H -0.07 0.44 -0.12 -0.55 8.25 7.96 2kbiA1 ILE 1853 HA -0.15 0.06 0.47 -0.75 4.18 3.81 2kbiA1 ILE 1853 HB -0.04 0.11 0.07 -0.04 1.89 1.99 2kbiA1 ILE 1853 HG12 0.03 0.00 -0.08 -0.04 1.49 1.40 2kbiA1 ILE 1853 HG13 0.05 0.03 -0.13 -0.04 1.21 1.12 2kbiA1 ILE 1853 HG23 -0.47 0.00 -0.15 -0.04 0.93 0.27 2kbiA1 ILE 1853 HD13 0.23 -0.02 -0.26 -0.04 0.88 0.78 2kbiA1 LEU 1854 H -0.18 0.55 -0.07 -0.55 8.37 8.12 2kbiA1 LEU 1854 HA -0.45 0.04 0.33 -0.75 4.35 3.52 2kbiA1 LEU 1854 HB2 -0.99 0.02 0.08 -0.04 1.64 0.71 2kbiA1 LEU 1854 HB3 -0.32 0.06 0.18 -0.04 1.64 1.52 2kbiA1 LEU 1854 HG -0.19 0.02 -0.20 -0.04 1.64 1.23 2kbiA1 LEU 1854 HD13 -0.94 -0.01 -0.01 -0.04 0.93 -0.08 2kbiA1 LEU 1854 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.51 2kbiA1 PHE 1855 H 0.05 0.60 -0.11 -0.55 8.34 8.32 2kbiA1 PHE 1855 HA -0.03 -0.03 0.40 -0.75 4.62 4.21 2kbiA1 PHE 1855 HB2 -0.04 0.00 0.13 -0.04 3.15 3.20 2kbiA1 PHE 1855 HB3 -0.03 0.08 0.19 -0.04 3.06 3.26 2kbiA1 PHE 1855 HD2 0.01 0.01 -0.03 -0.04 7.28 7.22 2kbiA1 PHE 1855 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2kbiA1 PHE 1855 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2kbiA1 ALA 1856 H 0.13 0.54 -0.13 -0.55 8.40 8.39 2kbiA1 ALA 1856 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 2kbiA1 ALA 1856 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 2kbiA1 PHE 1857 H 0.15 0.53 -0.22 -0.55 8.34 8.24 2kbiA1 PHE 1857 HA -0.03 0.07 0.52 -0.75 4.62 4.43 2kbiA1 PHE 1857 HB2 0.05 0.02 0.13 -0.04 3.15 3.31 2kbiA1 PHE 1857 HB3 0.02 0.07 0.06 -0.04 3.06 3.17 2kbiA1 PHE 1857 HD2 0.12 -0.05 -0.15 -0.04 7.28 7.17 2kbiA1 PHE 1857 HE2 -0.06 -0.05 -0.10 -0.04 7.38 7.12 2kbiA1 PHE 1857 HZ 0.11 -0.04 -0.03 -0.04 7.32 7.31 2kbiA1 THR 1858 H -0.01 0.57 0.01 -0.55 8.28 8.29 2kbiA1 THR 1858 HA -0.05 0.03 0.55 -0.75 4.39 4.17 2kbiA1 THR 1858 HB -0.05 -0.09 0.04 -0.04 4.32 4.17 2kbiA1 THR 1858 HG23 -0.09 0.01 -0.02 -0.04 1.22 1.08 2kbiA1 LYS 1859 H -0.23 0.60 -0.09 -0.55 8.42 8.14 2kbiA1 LYS 1859 HA -0.23 -0.05 0.32 -0.75 4.32 3.61 2kbiA1 LYS 1859 HB2 -0.63 0.09 0.12 -0.04 1.87 1.41 2kbiA1 LYS 1859 HB3 -0.19 0.17 0.11 -0.04 1.79 1.84 2kbiA1 LYS 1859 HG2 -0.11 0.03 -0.13 -0.04 1.46 1.21 2kbiA1 LYS 1859 HG3 -0.20 -0.06 0.09 -0.04 1.46 1.24 2kbiA1 LYS 1859 HD2 -0.31 -0.07 -0.01 -0.04 1.69 1.26 2kbiA1 LYS 1859 HD3 -0.10 -0.02 0.03 -0.04 1.68 1.55 2kbiA1 LYS 1859 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 2kbiA1 LYS 1859 HE3 -0.00 0.07 0.06 -0.04 2.99 3.08 2kbiA1 ARG 1860 H -0.07 0.28 -0.40 -0.55 8.46 7.71 2kbiA1 ARG 1860 HA -0.05 0.04 0.37 -0.75 4.34 3.95 2kbiA1 ARG 1860 HB2 -0.06 0.09 0.07 -0.04 1.90 1.97 2kbiA1 ARG 1860 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 2kbiA1 ARG 1860 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 2kbiA1 ARG 1860 HG3 -0.04 0.08 0.05 -0.04 1.67 1.72 2kbiA1 ARG 1860 HD2 -0.07 -0.05 0.01 -0.04 3.22 3.07 2kbiA1 ARG 1860 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.06 2kbiA1 VAL 1861 H -0.06 0.24 -0.15 -0.55 8.24 7.72 2kbiA1 VAL 1861 HA -0.04 0.05 0.39 -0.75 4.13 3.77 2kbiA1 VAL 1861 HB -0.06 0.04 0.11 -0.04 2.12 2.17 2kbiA1 VAL 1861 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 2kbiA1 VAL 1861 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 2kbiA1 LEU 1862 H -0.06 0.58 -0.08 -0.55 8.37 8.26 2kbiA1 LEU 1862 HA -0.02 0.02 0.46 -0.75 4.35 4.05 2kbiA1 LEU 1862 HB2 -0.06 0.06 0.02 -0.04 1.64 1.61 2kbiA1 LEU 1862 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 2kbiA1 LEU 1862 HG -0.04 0.07 -0.03 -0.04 1.64 1.60 2kbiA1 LEU 1862 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2kbiA1 LEU 1862 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2kbiA1 GLY 1863 H -0.04 0.29 -0.59 -0.55 8.43 7.54 2kbiA1 GLY 1863 HA2 -0.03 0.09 0.27 -0.51 4.01 3.83 2kbiA1 GLY 1863 HA3 -0.02 0.03 0.42 -0.51 4.01 3.93 2kbiA1 GLU 1864 H -0.04 0.33 -0.20 -0.55 8.60 8.14 2kbiA1 GLU 1864 HA -0.00 0.04 0.46 -0.75 4.29 4.03 2kbiA1 GLU 1864 HB2 -0.06 0.00 0.15 -0.04 2.09 2.14 2kbiA1 GLU 1864 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 2kbiA1 GLU 1864 HG2 -0.01 0.06 -0.16 -0.04 2.34 2.19 2kbiA1 GLU 1864 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 2kbiA1 SER 1865 H -0.00 0.36 0.14 -0.55 8.46 8.41 2kbiA1 SER 1865 HA 0.01 0.16 0.48 -0.75 4.49 4.38 2kbiA1 SER 1865 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 2kbiA1 SER 1865 HB3 0.00 -0.02 0.02 -0.04 3.93 3.90