============================================================================= 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. HIS 6 0.900 9.068 1.621 -9.481 -99.200 -91.000 PHE 13 1.000 2.328 -4.306 -4.147 -99.200 -91.000 HIS 29 0.900 5.762 0.875 2.738 -99.200 -91.000 HIS 32 0.900 7.311 5.197 -10.328 -99.200 -91.000 HIS 39 0.900 0.221 -3.374 -8.192 -99.200 -91.000 PHE 51 1.000 -18.553 -5.288 4.217 -99.200 -91.000 TYR 59 0.840 -10.349 -3.934 8.946 -99.200 -91.000 HIS 69 0.900 -0.348 15.235 4.843 -99.200 -91.000 TYR 84 0.840 -9.981 3.830 -6.432 -99.200 -91.000 HIS 88 0.900 -14.032 4.893 -7.576 -99.200 -91.000 PHE 90 1.000 -14.511 2.331 -1.828 -99.200 -91.000 PHE 92 1.000 -10.609 8.853 2.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vkcA12 MET 1666 H 0.02 0.14 0.12 -0.55 8.47 8.20 2vkcA12 MET 1666 HA 0.02 0.08 0.17 -0.75 4.52 4.03 2vkcA12 MET 1666 HB2 0.03 -0.10 0.14 -0.04 2.15 2.19 2vkcA12 MET 1666 HB3 0.03 -0.14 0.22 -0.04 2.03 2.10 2vkcA12 MET 1666 HG2 0.01 0.06 0.08 -0.04 2.63 2.74 2vkcA12 MET 1666 HG3 0.02 0.05 0.08 -0.04 2.56 2.66 2vkcA12 MET 1666 HE3 0.02 -0.01 0.05 -0.04 2.10 2.12 2vkcA12 LYS 1667 H 0.04 0.19 0.16 -0.55 8.42 8.26 2vkcA12 LYS 1667 HA 0.03 0.26 1.03 -0.75 4.32 4.89 2vkcA12 LYS 1667 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2vkcA12 LYS 1667 HB3 0.03 0.07 0.10 -0.04 1.79 1.94 2vkcA12 LYS 1667 HG2 0.04 0.08 0.05 -0.04 1.46 1.59 2vkcA12 LYS 1667 HG3 0.05 -0.08 0.11 -0.04 1.46 1.50 2vkcA12 LYS 1667 HD2 0.14 -0.05 -0.32 -0.04 1.69 1.41 2vkcA12 LYS 1667 HD3 0.06 0.09 -0.04 -0.04 1.68 1.74 2vkcA12 LYS 1667 HE2 0.40 -0.02 -0.01 -0.04 2.99 3.32 2vkcA12 LYS 1667 HE3 0.09 0.04 0.02 -0.04 2.99 3.10 2vkcA12 GLU 1668 H 0.07 0.06 -0.05 -0.55 8.60 8.14 2vkcA12 GLU 1668 HA 0.16 0.11 0.49 -0.75 4.29 4.30 2vkcA12 GLU 1668 HB2 0.07 -0.00 0.10 -0.04 2.09 2.21 2vkcA12 GLU 1668 HB3 0.11 0.09 -0.01 -0.04 1.99 2.14 2vkcA12 GLU 1668 HG2 0.07 0.08 0.05 -0.04 2.34 2.49 2vkcA12 GLU 1668 HG3 0.17 0.04 0.06 -0.04 2.34 2.57 2vkcA12 ALA 1669 H 0.04 0.18 -0.31 -0.55 8.40 7.77 2vkcA12 ALA 1669 HA 0.02 0.10 0.44 -0.75 4.34 4.14 2vkcA12 ALA 1669 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 2vkcA12 ASN 1670 H 0.03 0.11 -0.35 -0.55 8.53 7.77 2vkcA12 ASN 1670 HA 0.00 0.08 0.47 -0.75 4.76 4.56 2vkcA12 ASN 1670 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2vkcA12 ASN 1670 HB3 0.02 0.14 0.20 -0.04 2.79 3.12 2vkcA12 ASN 1670 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2vkcA12 ASN 1670 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2vkcA12 HIS 1671 H 0.07 0.51 -0.11 -0.55 8.41 8.33 2vkcA12 HIS 1671 HA -0.15 0.21 0.49 -0.75 4.63 4.43 2vkcA12 HIS 1671 HB2 -0.29 0.01 0.14 -0.04 3.26 3.08 2vkcA12 HIS 1671 HB3 -0.08 0.13 0.31 -0.04 3.20 3.52 2vkcA12 HIS 1671 HD2 -0.29 0.09 0.11 -0.04 6.97 6.83 2vkcA12 HIS 1671 HE1 0.07 0.02 -0.00 -0.04 7.75 7.79 2vkcA12 LEU 1672 H -0.05 0.57 -0.14 -0.55 8.37 8.20 2vkcA12 LEU 1672 HA -0.30 0.01 0.50 -0.75 4.35 3.80 2vkcA12 LEU 1672 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 2vkcA12 LEU 1672 HB3 -0.07 -0.00 0.04 -0.04 1.64 1.57 2vkcA12 LEU 1672 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 2vkcA12 LEU 1672 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.82 2vkcA12 LEU 1672 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.77 2vkcA12 ALA 1673 H -0.05 0.38 -0.32 -0.55 8.40 7.86 2vkcA12 ALA 1673 HA -0.04 0.04 0.55 -0.75 4.34 4.14 2vkcA12 ALA 1673 HB3 -0.02 0.04 0.14 -0.04 1.41 1.54 2vkcA12 ALA 1674 H -0.07 0.50 -0.19 -0.55 8.40 8.09 2vkcA12 ALA 1674 HA -0.06 0.03 0.42 -0.75 4.34 3.98 2vkcA12 ALA 1674 HB3 -0.06 0.06 0.06 -0.04 1.41 1.42 2vkcA12 ILE 1675 H -0.15 0.44 -0.24 -0.55 8.25 7.75 2vkcA12 ILE 1675 HA -0.06 -0.00 0.35 -0.75 4.18 3.71 2vkcA12 ILE 1675 HB -0.12 0.14 0.18 -0.04 1.89 2.05 2vkcA12 ILE 1675 HG12 -0.47 0.35 0.11 -0.04 1.49 1.44 2vkcA12 ILE 1675 HG13 -0.33 -0.05 0.02 -0.04 1.21 0.81 2vkcA12 ILE 1675 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2vkcA12 ILE 1675 HD13 -0.23 -0.04 -0.01 -0.04 0.88 0.55 2vkcA12 GLU 1676 H -0.05 0.39 -0.15 -0.55 8.60 8.24 2vkcA12 GLU 1676 HA -0.02 0.04 0.36 -0.75 4.29 3.91 2vkcA12 GLU 1676 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.06 2vkcA12 GLU 1676 HB3 -0.03 0.00 0.12 -0.04 1.99 2.03 2vkcA12 GLU 1676 HG2 -0.04 0.14 0.17 -0.04 2.34 2.57 2vkcA12 GLU 1676 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2vkcA12 ILE 1677 H -0.03 0.32 -0.35 -0.55 8.25 7.64 2vkcA12 ILE 1677 HA -0.04 0.01 0.47 -0.75 4.18 3.87 2vkcA12 ILE 1677 HB -0.07 0.13 0.18 -0.04 1.89 2.09 2vkcA12 ILE 1677 HG12 -0.03 0.36 0.15 -0.04 1.49 1.93 2vkcA12 ILE 1677 HG13 -0.01 -0.04 -0.00 -0.04 1.21 1.12 2vkcA12 ILE 1677 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2vkcA12 ILE 1677 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 2vkcA12 PHE 1678 H 0.04 0.76 -0.04 -0.55 8.34 8.56 2vkcA12 PHE 1678 HA -0.17 0.04 0.40 -0.75 4.62 4.14 2vkcA12 PHE 1678 HB2 -0.19 -0.02 0.10 -0.04 3.15 2.99 2vkcA12 PHE 1678 HB3 -0.17 0.15 0.21 -0.04 3.06 3.21 2vkcA12 PHE 1678 HD2 -0.20 0.14 0.09 -0.04 7.28 7.28 2vkcA12 PHE 1678 HE2 -0.33 -0.03 -0.09 -0.04 7.38 6.89 2vkcA12 PHE 1678 HZ -0.30 -0.00 -0.04 -0.04 7.32 6.94 2vkcA12 GLU 1679 H -0.03 0.48 -0.24 -0.55 8.60 8.27 2vkcA12 GLU 1679 HA -0.39 0.02 0.41 -0.75 4.29 3.58 2vkcA12 GLU 1679 HB2 -0.07 0.12 0.17 -0.04 2.09 2.27 2vkcA12 GLU 1679 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.85 2vkcA12 GLU 1679 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 2vkcA12 GLU 1679 HG3 0.03 0.27 0.04 -0.04 2.34 2.64 2vkcA12 LYS 1680 H -0.10 0.53 -0.06 -0.55 8.42 8.25 2vkcA12 LYS 1680 HA -0.08 0.03 0.41 -0.75 4.32 3.92 2vkcA12 LYS 1680 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.78 2vkcA12 LYS 1680 HB3 -0.05 -0.03 0.12 -0.04 1.79 1.79 2vkcA12 LYS 1680 HG2 -0.05 0.31 0.37 -0.04 1.46 2.05 2vkcA12 LYS 1680 HG3 -0.05 0.01 0.11 -0.04 1.46 1.49 2vkcA12 LYS 1680 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2vkcA12 LYS 1680 HD3 -0.03 -0.07 -0.08 -0.04 1.68 1.47 2vkcA12 LYS 1680 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2vkcA12 LYS 1680 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2vkcA12 VAL 1681 H -0.11 0.67 -0.06 -0.55 8.24 8.19 2vkcA12 VAL 1681 HA -0.06 0.03 0.40 -0.75 4.13 3.75 2vkcA12 VAL 1681 HB -0.11 0.15 0.17 -0.04 2.12 2.29 2vkcA12 VAL 1681 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2vkcA12 VAL 1681 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 2vkcA12 ASN 1682 H -0.28 0.62 0.02 -0.55 8.53 8.34 2vkcA12 ASN 1682 HA -0.13 -0.02 0.34 -0.75 4.76 4.20 2vkcA12 ASN 1682 HB2 -0.51 0.14 0.17 -0.04 2.88 2.64 2vkcA12 ASN 1682 HB3 -0.21 -0.05 0.18 -0.04 2.79 2.67 2vkcA12 ASN 1682 HD21 -0.74 0.53 0.30 -0.04 7.03 7.07 2vkcA12 ASN 1682 HD22 -0.04 0.56 0.25 -0.04 7.74 8.47 2vkcA12 ALA 1683 H -0.17 0.35 -0.49 -0.55 8.40 7.54 2vkcA12 ALA 1683 HA -0.10 -0.02 0.34 -0.75 4.34 3.80 2vkcA12 ALA 1683 HB3 -0.09 0.08 0.15 -0.04 1.41 1.51 2vkcA12 SER 1684 H -0.07 0.40 -0.25 -0.55 8.46 7.98 2vkcA12 SER 1684 HA -0.04 0.18 0.86 -0.75 4.49 4.73 2vkcA12 SER 1684 HB2 -0.03 0.07 0.09 -0.04 3.95 4.03 2vkcA12 SER 1684 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.99 2vkcA12 LEU 1685 H -0.07 0.25 -0.24 -0.55 8.37 7.77 2vkcA12 LEU 1685 HA -0.03 0.19 0.98 -0.75 4.35 4.74 2vkcA12 LEU 1685 HB2 -0.05 -0.00 -0.02 -0.04 1.64 1.52 2vkcA12 LEU 1685 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.47 2vkcA12 LEU 1685 HG -0.03 0.17 -0.11 -0.04 1.64 1.63 2vkcA12 LEU 1685 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.73 2vkcA12 LEU 1685 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2vkcA12 LEU 1686 H -0.07 0.68 0.30 -0.55 8.37 8.73 2vkcA12 LEU 1686 HA -0.05 0.18 0.49 -0.75 4.35 4.21 2vkcA12 LEU 1686 HB2 -0.10 0.09 0.25 -0.04 1.64 1.85 2vkcA12 LEU 1686 HB3 -0.06 0.05 0.14 -0.04 1.64 1.73 2vkcA12 LEU 1686 HG -0.06 -0.03 0.03 -0.04 1.64 1.54 2vkcA12 LEU 1686 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2vkcA12 LEU 1686 HD23 -0.04 -0.01 0.12 -0.04 0.89 0.91 2vkcA12 PRO 1687 HA -0.03 0.05 0.42 -0.51 4.44 4.37 2vkcA12 PRO 1687 HB2 -0.02 0.04 -0.07 -0.04 2.28 2.20 2vkcA12 PRO 1687 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2vkcA12 PRO 1687 HG2 -0.03 0.09 -0.22 -0.04 2.03 1.83 2vkcA12 PRO 1687 HG3 -0.03 0.07 -0.02 -0.04 2.03 2.01 2vkcA12 PRO 1687 HD2 -0.05 -0.01 -0.25 -0.04 3.68 3.33 2vkcA12 PRO 1687 HD3 -0.04 0.13 0.05 -0.04 3.65 3.75 2vkcA12 GLN 1688 H -0.04 0.51 -0.51 -0.55 8.47 7.89 2vkcA12 GLN 1688 HA -0.04 0.11 0.60 -0.75 4.36 4.27 2vkcA12 GLN 1688 HB2 -0.02 0.16 0.09 -0.04 2.15 2.34 2vkcA12 GLN 1688 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 2vkcA12 GLN 1688 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.31 2vkcA12 GLN 1688 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.32 2vkcA12 GLN 1688 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 2vkcA12 GLN 1688 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2vkcA12 ASN 1689 H -0.07 0.39 -0.39 -0.55 8.53 7.91 2vkcA12 ASN 1689 HA -0.09 0.10 0.37 -0.75 4.76 4.38 2vkcA12 ASN 1689 HB2 -0.37 0.11 0.09 -0.04 2.88 2.67 2vkcA12 ASN 1689 HB3 -0.27 0.03 0.39 -0.04 2.79 2.90 2vkcA12 ASN 1689 HD21 -0.17 0.29 0.15 -0.04 7.03 7.26 2vkcA12 ASN 1689 HD22 -0.06 -0.08 0.11 -0.04 7.74 7.68 2vkcA12 VAL 1690 H -0.05 0.27 -0.00 -0.55 8.24 7.91 2vkcA12 VAL 1690 HA -0.02 0.17 0.90 -0.75 4.13 4.43 2vkcA12 VAL 1690 HB 0.01 0.06 -0.09 -0.04 2.12 2.06 2vkcA12 VAL 1690 HG13 -0.01 0.03 -0.19 -0.04 0.97 0.75 2vkcA12 VAL 1690 HG23 0.03 -0.04 -0.09 -0.04 0.95 0.80 2vkcA12 LEU 1691 H -0.00 0.96 0.21 -0.55 8.37 8.99 2vkcA12 LEU 1691 HA 0.01 0.17 0.89 -0.75 4.35 4.65 2vkcA12 LEU 1691 HB2 -0.02 0.07 -0.18 -0.04 1.64 1.46 2vkcA12 LEU 1691 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.59 2vkcA12 LEU 1691 HG -0.02 0.03 -0.05 -0.04 1.64 1.56 2vkcA12 LEU 1691 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.64 2vkcA12 LEU 1691 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 2vkcA12 ASP 1692 H 0.03 0.27 -0.03 -0.55 8.40 8.13 2vkcA12 ASP 1692 HA 0.08 0.12 1.14 -0.75 4.63 5.22 2vkcA12 ASP 1692 HB2 0.06 0.02 -0.10 -0.04 2.71 2.64 2vkcA12 ASP 1692 HB3 0.03 0.03 0.07 -0.04 2.70 2.78 2vkcA12 LEU 1693 H 0.07 0.62 0.14 -0.55 8.37 8.65 2vkcA12 LEU 1693 HA 0.10 0.23 0.84 -0.75 4.35 4.76 2vkcA12 LEU 1693 HB2 -0.28 -0.11 0.16 -0.04 1.64 1.37 2vkcA12 LEU 1693 HB3 -0.12 0.08 -0.08 -0.04 1.64 1.48 2vkcA12 LEU 1693 HG 0.04 -0.01 -0.25 -0.04 1.64 1.38 2vkcA12 LEU 1693 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.82 2vkcA12 LEU 1693 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2vkcA12 HIS 1694 H -0.05 0.13 -0.16 -0.55 8.41 7.79 2vkcA12 HIS 1694 HA -0.03 0.27 0.49 -0.75 4.63 4.62 2vkcA12 HIS 1694 HB2 -0.01 0.04 -0.03 -0.04 3.26 3.22 2vkcA12 HIS 1694 HB3 -0.01 -0.15 -0.50 -0.04 3.20 2.50 2vkcA12 HIS 1694 HD2 -0.00 -0.03 -0.14 -0.04 6.97 6.75 2vkcA12 HIS 1694 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.65 2vkcA12 GLY 1695 H 0.03 0.23 0.29 -0.55 8.43 8.44 2vkcA12 GLY 1695 HA2 -0.01 0.19 0.71 -0.51 4.01 4.39 2vkcA12 GLY 1695 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2vkcA12 LEU 1696 H -0.09 0.29 -0.21 -0.55 8.37 7.81 2vkcA12 LEU 1696 HA -0.04 0.10 0.63 -0.75 4.35 4.28 2vkcA12 LEU 1696 HB2 -0.15 0.11 0.07 -0.04 1.64 1.63 2vkcA12 LEU 1696 HB3 -0.10 -0.14 0.10 -0.04 1.64 1.47 2vkcA12 LEU 1696 HG -0.56 -0.01 -0.05 -0.04 1.64 0.98 2vkcA12 LEU 1696 HD13 -0.20 -0.00 -0.06 -0.04 0.93 0.62 2vkcA12 LEU 1696 HD23 -0.34 0.07 -0.22 -0.04 0.89 0.35 2vkcA12 HIS 1697 H -0.14 0.10 0.16 -0.55 8.41 7.99 2vkcA12 HIS 1697 HA -0.10 0.22 0.75 -0.75 4.63 4.74 2vkcA12 HIS 1697 HB2 -0.16 -0.03 0.15 -0.04 3.26 3.18 2vkcA12 HIS 1697 HB3 -0.12 -0.08 0.10 -0.04 3.20 3.06 2vkcA12 HIS 1697 HD2 -0.13 0.04 0.04 -0.04 6.97 6.86 2vkcA12 HIS 1697 HE1 -0.43 0.01 0.02 -0.04 7.75 7.31 2vkcA12 VAL 1698 H 0.05 0.20 0.13 -0.55 8.24 8.07 2vkcA12 VAL 1698 HA -0.01 0.11 0.24 -0.75 4.13 3.71 2vkcA12 VAL 1698 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 2vkcA12 VAL 1698 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 2vkcA12 VAL 1698 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 2vkcA12 ASP 1699 H -0.01 0.05 -0.16 -0.55 8.40 7.74 2vkcA12 ASP 1699 HA -0.02 0.14 0.25 -0.75 4.63 4.25 2vkcA12 ASP 1699 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 2vkcA12 ASP 1699 HB3 -0.03 -0.06 0.08 -0.04 2.70 2.65 2vkcA12 GLU 1700 H 0.02 0.03 -0.27 -0.55 8.60 7.83 2vkcA12 GLU 1700 HA -0.05 0.13 0.33 -0.75 4.29 3.94 2vkcA12 GLU 1700 HB2 0.08 0.08 0.05 -0.04 2.09 2.26 2vkcA12 GLU 1700 HB3 0.06 -0.03 0.09 -0.04 1.99 2.06 2vkcA12 GLU 1700 HG2 0.04 0.08 0.17 -0.04 2.34 2.58 2vkcA12 GLU 1700 HG3 0.03 0.11 -0.11 -0.04 2.34 2.32 2vkcA12 ALA 1701 H -0.01 0.64 -0.06 -0.55 8.40 8.42 2vkcA12 ALA 1701 HA -0.05 0.05 0.38 -0.75 4.34 3.97 2vkcA12 ALA 1701 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 2vkcA12 LEU 1702 H -0.05 0.41 -0.42 -0.55 8.37 7.76 2vkcA12 LEU 1702 HA -0.17 0.03 0.39 -0.75 4.35 3.85 2vkcA12 LEU 1702 HB2 -0.04 0.13 0.12 -0.04 1.64 1.81 2vkcA12 LEU 1702 HB3 -0.06 -0.02 0.00 -0.04 1.64 1.53 2vkcA12 LEU 1702 HG -0.04 0.14 0.01 -0.04 1.64 1.71 2vkcA12 LEU 1702 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2vkcA12 LEU 1702 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.54 2vkcA12 GLU 1703 H -0.09 0.35 -0.17 -0.55 8.60 8.14 2vkcA12 GLU 1703 HA -0.09 0.04 0.46 -0.75 4.29 3.94 2vkcA12 GLU 1703 HB2 -0.30 0.12 0.19 -0.04 2.09 2.05 2vkcA12 GLU 1703 HB3 -0.19 -0.02 0.06 -0.04 1.99 1.80 2vkcA12 GLU 1703 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.25 2vkcA12 GLU 1703 HG3 -0.08 0.35 0.17 -0.04 2.34 2.73 2vkcA12 HIS 1704 H -0.14 0.55 -0.13 -0.55 8.41 8.14 2vkcA12 HIS 1704 HA 0.00 0.04 0.38 -0.75 4.63 4.30 2vkcA12 HIS 1704 HB2 -0.15 0.06 0.10 -0.04 3.26 3.23 2vkcA12 HIS 1704 HB3 0.11 -0.01 0.00 -0.04 3.20 3.26 2vkcA12 HIS 1704 HD2 -0.26 -0.05 -0.29 -0.04 6.97 6.32 2vkcA12 HIS 1704 HE1 0.10 0.01 -0.03 -0.04 7.75 7.78 2vkcA12 LEU 1705 H -0.06 0.46 -0.28 -0.55 8.37 7.94 2vkcA12 LEU 1705 HA -0.08 0.02 0.39 -0.75 4.35 3.93 2vkcA12 LEU 1705 HB2 -0.15 0.05 0.06 -0.04 1.64 1.56 2vkcA12 LEU 1705 HB3 -0.31 0.08 0.19 -0.04 1.64 1.56 2vkcA12 LEU 1705 HG -0.31 -0.05 -0.06 -0.04 1.64 1.19 2vkcA12 LEU 1705 HD13 -0.79 -0.00 -0.26 -0.04 0.93 -0.16 2vkcA12 LEU 1705 HD23 -0.17 -0.02 -0.06 -0.04 0.89 0.61 2vkcA12 MET 1706 H -0.21 0.65 -0.06 -0.55 8.47 8.30 2vkcA12 MET 1706 HA -0.17 0.01 0.22 -0.75 4.52 3.83 2vkcA12 MET 1706 HB2 0.12 -0.02 0.04 -0.04 2.15 2.25 2vkcA12 MET 1706 HB3 -0.09 0.03 0.12 -0.04 2.03 2.05 2vkcA12 MET 1706 HG2 -0.07 0.20 0.27 -0.04 2.63 2.99 2vkcA12 MET 1706 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.50 2vkcA12 MET 1706 HE3 0.06 -0.02 -0.17 -0.04 2.10 1.93 2vkcA12 ARG 1707 H -0.04 0.40 -0.24 -0.55 8.46 8.03 2vkcA12 ARG 1707 HA 0.01 0.04 0.34 -0.75 4.34 3.97 2vkcA12 ARG 1707 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 2vkcA12 ARG 1707 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.84 2vkcA12 ARG 1707 HG2 -0.02 0.34 0.19 -0.04 1.67 2.14 2vkcA12 ARG 1707 HG3 0.04 0.06 0.06 -0.04 1.67 1.79 2vkcA12 ARG 1707 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2vkcA12 ARG 1707 HD3 0.05 -0.07 -0.03 -0.04 3.22 3.13 2vkcA12 VAL 1708 H -0.01 0.36 -0.25 -0.55 8.24 7.79 2vkcA12 VAL 1708 HA 0.01 0.06 0.48 -0.75 4.13 3.92 2vkcA12 VAL 1708 HB -0.01 0.11 0.16 -0.04 2.12 2.33 2vkcA12 VAL 1708 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.82 2vkcA12 VAL 1708 HG23 0.05 0.01 0.06 -0.04 0.95 1.02 2vkcA12 LEU 1709 H -0.05 0.67 -0.08 -0.55 8.37 8.36 2vkcA12 LEU 1709 HA -0.06 0.02 0.28 -0.75 4.35 3.84 2vkcA12 LEU 1709 HB2 -0.14 0.24 0.05 -0.04 1.64 1.75 2vkcA12 LEU 1709 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.59 2vkcA12 LEU 1709 HG -0.24 -0.03 -0.07 -0.04 1.64 1.26 2vkcA12 LEU 1709 HD13 -0.42 -0.01 -0.12 -0.04 0.93 0.33 2vkcA12 LEU 1709 HD23 -0.31 -0.00 -0.08 -0.04 0.89 0.46 2vkcA12 GLU 1710 H 0.03 0.56 -0.17 -0.55 8.60 8.47 2vkcA12 GLU 1710 HA 0.12 0.06 0.33 -0.75 4.29 4.04 2vkcA12 GLU 1710 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 2vkcA12 GLU 1710 HB3 0.07 0.03 0.11 -0.04 1.99 2.16 2vkcA12 GLU 1710 HG2 0.03 0.18 0.20 -0.04 2.34 2.71 2vkcA12 GLU 1710 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 2vkcA12 LYS 1711 H 0.03 0.40 -0.25 -0.55 8.42 8.05 2vkcA12 LYS 1711 HA 0.04 0.03 0.39 -0.75 4.32 4.03 2vkcA12 LYS 1711 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 2vkcA12 LYS 1711 HB3 0.02 0.10 0.16 -0.04 1.79 2.03 2vkcA12 LYS 1711 HG2 0.01 0.12 0.21 -0.04 1.46 1.77 2vkcA12 LYS 1711 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.25 2vkcA12 LYS 1711 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2vkcA12 LYS 1711 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2vkcA12 LYS 1711 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2vkcA12 LYS 1711 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 2vkcA12 LYS 1712 H 0.03 0.63 -0.15 -0.55 8.42 8.37 2vkcA12 LYS 1712 HA 0.03 -0.01 0.51 -0.75 4.32 4.10 2vkcA12 LYS 1712 HB2 -0.01 0.14 0.13 -0.04 1.87 2.09 2vkcA12 LYS 1712 HB3 -0.02 0.04 -0.06 -0.04 1.79 1.71 2vkcA12 LYS 1712 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 2vkcA12 LYS 1712 HG3 -0.04 -0.02 0.09 -0.04 1.46 1.45 2vkcA12 LYS 1712 HD2 -0.00 -0.12 -0.06 -0.04 1.69 1.47 2vkcA12 LYS 1712 HD3 -0.02 0.12 0.05 -0.04 1.68 1.80 2vkcA12 LYS 1712 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2vkcA12 LYS 1712 HE3 -0.04 0.04 0.06 -0.04 2.99 3.00 2vkcA12 THR 1713 H 0.09 0.59 -0.18 -0.55 8.28 8.23 2vkcA12 THR 1713 HA 0.21 0.01 0.41 -0.75 4.39 4.27 2vkcA12 THR 1713 HB 0.16 0.13 0.14 -0.04 4.32 4.71 2vkcA12 THR 1713 HG23 0.20 -0.05 0.00 -0.04 1.22 1.32 2vkcA12 GLU 1714 H 0.09 0.47 -0.24 -0.55 8.60 8.38 2vkcA12 GLU 1714 HA 0.06 0.04 0.44 -0.75 4.29 4.08 2vkcA12 GLU 1714 HB2 0.05 0.02 0.11 -0.04 2.09 2.24 2vkcA12 GLU 1714 HB3 0.05 0.14 0.27 -0.04 1.99 2.41 2vkcA12 GLU 1714 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.13 2vkcA12 GLU 1714 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 2vkcA12 GLU 1715 H 0.07 0.85 0.07 -0.55 8.60 9.04 2vkcA12 GLU 1715 HA 0.03 -0.05 0.41 -0.75 4.29 3.93 2vkcA12 GLU 1715 HB2 0.06 0.15 0.20 -0.04 2.09 2.46 2vkcA12 GLU 1715 HB3 0.04 -0.07 0.04 -0.04 1.99 1.96 2vkcA12 GLU 1715 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 2vkcA12 GLU 1715 HG3 0.03 0.30 0.08 -0.04 2.34 2.71 2vkcA12 PHE 1716 H 0.21 0.63 -0.32 -0.55 8.34 8.30 2vkcA12 PHE 1716 HA 0.01 -0.15 0.33 -0.75 4.62 4.06 2vkcA12 PHE 1716 HB2 0.03 0.17 0.05 -0.04 3.15 3.36 2vkcA12 PHE 1716 HB3 0.04 0.18 0.17 -0.04 3.06 3.40 2vkcA12 PHE 1716 HD2 0.05 0.00 -0.12 -0.04 7.28 7.16 2vkcA12 PHE 1716 HE2 0.05 0.00 -0.10 -0.04 7.38 7.29 2vkcA12 PHE 1716 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 2vkcA12 LYS 1717 H 0.02 0.46 -0.14 -0.55 8.42 8.20 2vkcA12 LYS 1717 HA -0.48 0.10 0.39 -0.75 4.32 3.57 2vkcA12 LYS 1717 HB2 -0.14 -0.05 0.10 -0.04 1.87 1.74 2vkcA12 LYS 1717 HB3 -0.22 -0.04 0.05 -0.04 1.79 1.54 2vkcA12 LYS 1717 HG2 0.04 0.29 0.24 -0.04 1.46 1.99 2vkcA12 LYS 1717 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.28 2vkcA12 LYS 1717 HD2 0.04 -0.07 -0.05 -0.04 1.69 1.58 2vkcA12 LYS 1717 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 2vkcA12 LYS 1717 HE2 0.10 -0.10 0.00 -0.04 2.99 2.95 2vkcA12 LYS 1717 HE3 0.19 0.16 -0.01 -0.04 2.99 3.29 2vkcA12 GLN 1718 H -0.04 0.34 -0.26 -0.55 8.47 7.96 2vkcA12 GLN 1718 HA -0.04 0.16 0.96 -0.75 4.36 4.69 2vkcA12 GLN 1718 HB2 0.00 0.05 0.07 -0.04 2.15 2.23 2vkcA12 GLN 1718 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 2vkcA12 GLN 1718 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.32 2vkcA12 GLN 1718 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.31 2vkcA12 GLN 1718 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2vkcA12 GLN 1718 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 2vkcA12 ASN 1719 H -0.01 0.36 0.19 -0.55 8.53 8.52 2vkcA12 ASN 1719 HA -0.01 0.07 0.43 -0.75 4.76 4.50 2vkcA12 ASN 1719 HB2 0.02 0.04 0.09 -0.04 2.88 2.99 2vkcA12 ASN 1719 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 2vkcA12 ASN 1719 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 2vkcA12 ASN 1719 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2vkcA12 GLY 1720 H -0.01 0.45 0.13 -0.55 8.43 8.46 2vkcA12 GLY 1720 HA2 -0.00 0.10 0.83 -0.51 4.01 4.43 2vkcA12 GLY 1720 HA3 -0.02 0.21 0.39 -0.51 4.01 4.08 2vkcA12 GLY 1721 H 0.10 0.10 -0.03 -0.55 8.43 8.05 2vkcA12 GLY 1721 HA2 0.06 -0.06 0.30 -0.51 4.01 3.79 2vkcA12 GLY 1721 HA3 0.05 0.19 0.72 -0.51 4.01 4.45 2vkcA12 LYS 1722 H -0.01 0.10 0.12 -0.55 8.42 8.08 2vkcA12 LYS 1722 HA 0.06 0.13 0.54 -0.75 4.32 4.29 2vkcA12 LYS 1722 HB2 -0.30 0.05 0.19 -0.04 1.87 1.76 2vkcA12 LYS 1722 HB3 -0.76 -0.03 0.08 -0.04 1.79 1.04 2vkcA12 LYS 1722 HG2 -0.08 -0.07 0.04 -0.04 1.46 1.31 2vkcA12 LYS 1722 HG3 -0.27 0.23 -0.08 -0.04 1.46 1.29 2vkcA12 LYS 1722 HD2 0.10 -0.02 0.03 -0.04 1.69 1.75 2vkcA12 LYS 1722 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 2vkcA12 LYS 1722 HE2 0.01 0.09 0.05 -0.04 2.99 3.09 2vkcA12 LYS 1722 HE3 0.10 -0.06 0.01 -0.04 2.99 3.00 2vkcA12 PRO 1723 HA -0.80 0.09 0.41 -0.51 4.44 3.63 2vkcA12 PRO 1723 HB2 -0.05 -0.03 0.18 -0.04 2.28 2.35 2vkcA12 PRO 1723 HB3 0.23 0.06 0.12 -0.04 2.02 2.39 2vkcA12 PRO 1723 HG2 0.24 -0.01 0.00 -0.04 2.03 2.22 2vkcA12 PRO 1723 HG3 0.16 0.03 0.08 -0.04 2.03 2.26 2vkcA12 PRO 1723 HD2 0.33 0.05 0.22 -0.04 3.68 4.24 2vkcA12 PRO 1723 HD3 0.19 0.29 0.26 -0.04 3.65 4.35 2vkcA12 TYR 1724 H -0.20 0.24 -0.82 -0.55 8.29 6.96 2vkcA12 TYR 1724 HA -0.10 0.07 0.89 -0.75 4.56 4.67 2vkcA12 TYR 1724 HB2 -0.03 0.13 0.10 -0.04 3.06 3.21 2vkcA12 TYR 1724 HB3 -0.05 -0.02 -0.23 -0.04 2.98 2.64 2vkcA12 TYR 1724 HD2 -0.02 0.00 -0.13 -0.04 7.15 6.96 2vkcA12 TYR 1724 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 2vkcA12 LEU 1725 H 0.10 0.77 0.23 -0.55 8.37 8.93 2vkcA12 LEU 1725 HA -0.16 0.39 0.73 -0.75 4.35 4.55 2vkcA12 LEU 1725 HB2 -0.09 0.08 -0.20 -0.04 1.64 1.40 2vkcA12 LEU 1725 HB3 -0.07 -0.08 -0.01 -0.04 1.64 1.44 2vkcA12 LEU 1725 HG -0.06 -0.08 -0.35 -0.04 1.64 1.11 2vkcA12 LEU 1725 HD13 -0.07 0.07 -0.30 -0.04 0.93 0.59 2vkcA12 LEU 1725 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 2vkcA12 SER 1726 H -0.00 0.72 0.31 -0.55 8.46 8.95 2vkcA12 SER 1726 HA 0.09 0.08 1.00 -0.75 4.49 4.90 2vkcA12 SER 1726 HB2 0.07 -0.01 0.23 -0.04 3.95 4.21 2vkcA12 SER 1726 HB3 0.08 -0.04 0.02 -0.04 3.93 3.95 2vkcA12 VAL 1727 H 0.03 0.83 0.39 -0.55 8.24 8.94 2vkcA12 VAL 1727 HA -0.00 0.41 1.06 -0.75 4.13 4.84 2vkcA12 VAL 1727 HB -0.04 -0.05 0.17 -0.04 2.12 2.16 2vkcA12 VAL 1727 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.64 2vkcA12 VAL 1727 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.67 2vkcA12 ILE 1728 H 0.03 0.69 0.34 -0.55 8.25 8.77 2vkcA12 ILE 1728 HA 0.02 0.12 1.15 -0.75 4.18 4.71 2vkcA12 ILE 1728 HB 0.10 -0.06 0.18 -0.04 1.89 2.07 2vkcA12 ILE 1728 HG12 0.04 0.05 -0.06 -0.04 1.49 1.47 2vkcA12 ILE 1728 HG13 0.02 -0.00 -0.05 -0.04 1.21 1.14 2vkcA12 ILE 1728 HG23 0.07 -0.01 -0.26 -0.04 0.93 0.69 2vkcA12 ILE 1728 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.58 2vkcA12 THR 1729 H 0.00 0.53 0.32 -0.55 8.28 8.58 2vkcA12 THR 1729 HA 0.01 0.18 0.66 -0.75 4.39 4.49 2vkcA12 THR 1729 HB -0.03 -0.15 -0.12 -0.04 4.32 3.98 2vkcA12 THR 1729 HG23 -0.05 0.04 -0.23 -0.04 1.22 0.94 2vkcA12 GLY 1730 H -0.00 0.40 0.20 -0.55 8.43 8.48 2vkcA12 GLY 1730 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 2vkcA12 GLY 1730 HA3 0.04 0.14 0.76 -0.51 4.01 4.44 2vkcA12 ARG 1731 H -0.04 0.00 0.15 -0.55 8.46 8.02 2vkcA12 ARG 1731 HA -0.05 0.38 0.17 -0.75 4.34 4.09 2vkcA12 ARG 1731 HB2 -0.07 -0.03 -0.02 -0.04 1.90 1.75 2vkcA12 ARG 1731 HB3 -0.22 0.16 0.16 -0.04 1.80 1.86 2vkcA12 ARG 1731 HG2 -0.09 0.00 -0.07 -0.04 1.67 1.47 2vkcA12 ARG 1731 HG3 -0.05 0.02 -0.04 -0.04 1.67 1.56 2vkcA12 ARG 1731 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2vkcA12 ARG 1731 HD3 -0.11 0.01 -0.01 -0.04 3.22 3.07 2vkcA12 GLY 1732 H -0.03 0.00 -0.25 -0.55 8.43 7.61 2vkcA12 GLY 1732 HA2 -0.04 0.14 0.31 -0.51 4.01 3.91 2vkcA12 GLY 1732 HA3 -0.03 0.11 0.29 -0.51 4.01 3.86 2vkcA12 ASN 1733 H -0.01 0.22 0.04 -0.55 8.53 8.23 2vkcA12 ASN 1733 HA 0.03 0.25 0.81 -0.75 4.76 5.09 2vkcA12 ASN 1733 HB2 0.01 0.15 -0.21 -0.04 2.88 2.80 2vkcA12 ASN 1733 HB3 0.02 0.16 -0.10 -0.04 2.79 2.83 2vkcA12 ASN 1733 HD21 0.02 0.20 0.07 -0.04 7.03 7.28 2vkcA12 ASN 1733 HD22 0.03 0.03 0.11 -0.04 7.74 7.86 2vkcA12 HIS 1734 H 0.13 0.20 0.16 -0.55 8.41 8.36 2vkcA12 HIS 1734 HA 0.01 0.04 0.61 -0.75 4.63 4.53 2vkcA12 HIS 1734 HB2 0.01 0.10 0.16 -0.04 3.26 3.48 2vkcA12 HIS 1734 HB3 0.01 -0.15 0.20 -0.04 3.20 3.22 2vkcA12 HIS 1734 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 2vkcA12 HIS 1734 HE1 0.02 0.04 -0.05 -0.04 7.75 7.71 2vkcA12 SER 1735 H 0.10 -0.15 -0.01 -0.55 8.46 7.86 2vkcA12 SER 1735 HA -0.04 0.19 0.41 -0.75 4.49 4.30 2vkcA12 SER 1735 HB2 -0.21 0.21 -0.12 -0.04 3.95 3.79 2vkcA12 SER 1735 HB3 0.06 -0.04 -0.13 -0.04 3.93 3.77 2vkcA12 GLN 1736 H 0.10 -0.00 0.14 -0.55 8.47 8.16 2vkcA12 GLN 1736 HA 0.04 0.14 0.30 -0.75 4.36 4.09 2vkcA12 GLN 1736 HB2 0.06 0.05 0.12 -0.04 2.15 2.33 2vkcA12 GLN 1736 HB3 0.04 -0.05 0.16 -0.04 2.02 2.13 2vkcA12 GLN 1736 HG2 0.02 -0.01 -0.15 -0.04 2.40 2.23 2vkcA12 GLN 1736 HG3 0.03 0.04 0.03 -0.04 2.39 2.44 2vkcA12 GLN 1736 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2vkcA12 GLN 1736 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 2vkcA12 GLY 1737 H 0.04 -0.06 -0.01 -0.55 8.43 7.84 2vkcA12 GLY 1737 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 2vkcA12 GLY 1737 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 2vkcA12 GLY 1738 H 0.01 0.19 0.20 -0.55 8.43 8.28 2vkcA12 GLY 1738 HA2 0.01 0.15 0.45 -0.51 4.01 4.11 2vkcA12 GLY 1738 HA3 0.01 0.03 0.30 -0.51 4.01 3.85 2vkcA12 VAL 1739 H 0.01 0.30 -0.49 -0.55 8.24 7.52 2vkcA12 VAL 1739 HA 0.01 0.12 0.32 -0.75 4.13 3.83 2vkcA12 VAL 1739 HB 0.01 0.16 0.18 -0.04 2.12 2.44 2vkcA12 VAL 1739 HG13 0.01 -0.04 0.06 -0.04 0.97 0.96 2vkcA12 VAL 1739 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 2vkcA12 ALA 1740 H 0.01 0.71 -0.11 -0.55 8.40 8.46 2vkcA12 ALA 1740 HA -0.00 0.25 0.96 -0.75 4.34 4.80 2vkcA12 ALA 1740 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 2vkcA12 ARG 1741 H -0.00 0.44 -0.31 -0.55 8.46 8.04 2vkcA12 ARG 1741 HA -0.01 0.12 0.50 -0.75 4.34 4.19 2vkcA12 ARG 1741 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 2vkcA12 ARG 1741 HB3 -0.00 0.00 0.11 -0.04 1.80 1.87 2vkcA12 ARG 1741 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2vkcA12 ARG 1741 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 2vkcA12 ARG 1741 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2vkcA12 ARG 1741 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2vkcA12 ILE 1742 H -0.02 0.10 -0.57 -0.55 8.25 7.22 2vkcA12 ILE 1742 HA -0.03 0.05 0.40 -0.75 4.18 3.85 2vkcA12 ILE 1742 HB -0.02 0.06 0.03 -0.04 1.89 1.92 2vkcA12 ILE 1742 HG12 -0.02 -0.05 -0.12 -0.04 1.49 1.25 2vkcA12 ILE 1742 HG13 -0.01 -0.13 0.06 -0.04 1.21 1.09 2vkcA12 ILE 1742 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.82 2vkcA12 ILE 1742 HD13 -0.02 0.18 0.18 -0.04 0.88 1.18 2vkcA12 LYS 1743 H -0.05 0.30 -0.28 -0.55 8.42 7.84 2vkcA12 LYS 1743 HA -0.07 0.04 0.28 -0.75 4.32 3.82 2vkcA12 LYS 1743 HB2 -0.09 -0.07 0.12 -0.04 1.87 1.79 2vkcA12 LYS 1743 HB3 -0.12 0.14 0.20 -0.04 1.79 1.96 2vkcA12 LYS 1743 HG2 -0.09 -0.01 -0.31 -0.04 1.46 1.01 2vkcA12 LYS 1743 HG3 -0.07 -0.05 -0.03 -0.04 1.46 1.26 2vkcA12 LYS 1743 HD2 -0.20 -0.07 0.09 -0.04 1.69 1.48 2vkcA12 LYS 1743 HD3 -0.42 0.07 0.03 -0.04 1.68 1.32 2vkcA12 LYS 1743 HE2 -0.07 0.00 -0.08 -0.04 2.99 2.80 2vkcA12 LYS 1743 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2vkcA12 PRO 1744 HA -0.01 0.07 0.33 -0.51 4.44 4.32 2vkcA12 PRO 1744 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 2vkcA12 PRO 1744 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2vkcA12 PRO 1744 HG2 -0.01 0.15 0.08 -0.04 2.03 2.20 2vkcA12 PRO 1744 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 2vkcA12 PRO 1744 HD2 -0.04 -0.05 -0.15 -0.04 3.68 3.40 2vkcA12 PRO 1744 HD3 -0.07 0.13 0.11 -0.04 3.65 3.78 2vkcA12 ALA 1745 H -0.02 0.32 -0.51 -0.55 8.40 7.64 2vkcA12 ALA 1745 HA 0.01 0.06 0.38 -0.75 4.34 4.03 2vkcA12 ALA 1745 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 2vkcA12 VAL 1746 H -0.05 0.64 -0.04 -0.55 8.24 8.24 2vkcA12 VAL 1746 HA -0.06 0.05 0.45 -0.75 4.13 3.82 2vkcA12 VAL 1746 HB -0.11 0.07 0.12 -0.04 2.12 2.17 2vkcA12 VAL 1746 HG13 -0.18 -0.01 -0.13 -0.04 0.97 0.60 2vkcA12 VAL 1746 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.78 2vkcA12 ILE 1747 H -0.10 0.63 -0.13 -0.55 8.25 8.10 2vkcA12 ILE 1747 HA -0.52 -0.00 0.27 -0.75 4.18 3.17 2vkcA12 ILE 1747 HB -0.01 0.06 0.12 -0.04 1.89 2.01 2vkcA12 ILE 1747 HG12 -0.12 -0.03 -0.04 -0.04 1.49 1.26 2vkcA12 ILE 1747 HG13 -0.09 0.21 0.00 -0.04 1.21 1.29 2vkcA12 ILE 1747 HG23 0.20 -0.00 -0.15 -0.04 0.93 0.94 2vkcA12 ILE 1747 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.79 2vkcA12 LYS 1748 H 0.01 0.48 -0.22 -0.55 8.42 8.13 2vkcA12 LYS 1748 HA 0.05 -0.00 0.32 -0.75 4.32 3.93 2vkcA12 LYS 1748 HB2 0.03 0.22 0.20 -0.04 1.87 2.28 2vkcA12 LYS 1748 HB3 0.05 0.15 0.07 -0.04 1.79 2.02 2vkcA12 LYS 1748 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2vkcA12 LYS 1748 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 2vkcA12 LYS 1748 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2vkcA12 LYS 1748 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2vkcA12 LYS 1748 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2vkcA12 LYS 1748 HE3 0.02 0.11 -0.02 -0.04 2.99 3.06 2vkcA12 TYR 1749 H 0.12 0.33 -0.45 -0.55 8.29 7.74 2vkcA12 TYR 1749 HA 0.06 0.04 0.42 -0.75 4.56 4.33 2vkcA12 TYR 1749 HB2 0.03 -0.03 0.09 -0.04 3.06 3.10 2vkcA12 TYR 1749 HB3 -0.03 0.19 0.19 -0.04 2.98 3.29 2vkcA12 TYR 1749 HD2 0.10 0.00 -0.09 -0.04 7.15 7.11 2vkcA12 TYR 1749 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 2vkcA12 LEU 1750 H 0.10 0.51 -0.07 -0.55 8.37 8.36 2vkcA12 LEU 1750 HA 0.36 0.05 0.34 -0.75 4.35 4.35 2vkcA12 LEU 1750 HB2 -0.46 0.09 0.10 -0.04 1.64 1.33 2vkcA12 LEU 1750 HB3 0.23 -0.01 -0.15 -0.04 1.64 1.67 2vkcA12 LEU 1750 HG -0.36 -0.05 -0.15 -0.04 1.64 1.04 2vkcA12 LEU 1750 HD13 -0.28 0.00 -0.11 -0.04 0.93 0.50 2vkcA12 LEU 1750 HD23 -0.14 -0.03 -0.14 -0.04 0.89 0.54 2vkcA12 ILE 1751 H 0.14 0.66 -0.04 -0.55 8.25 8.47 2vkcA12 ILE 1751 HA 0.24 0.09 0.39 -0.75 4.18 4.16 2vkcA12 ILE 1751 HB 0.12 -0.01 0.04 -0.04 1.89 1.99 2vkcA12 ILE 1751 HG12 0.12 -0.10 -0.11 -0.04 1.49 1.36 2vkcA12 ILE 1751 HG13 0.08 0.10 0.12 -0.04 1.21 1.47 2vkcA12 ILE 1751 HG23 0.36 0.01 0.01 -0.04 0.93 1.27 2vkcA12 ILE 1751 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 2vkcA12 SER 1752 H 0.01 0.37 -0.37 -0.55 8.46 7.93 2vkcA12 SER 1752 HA -0.09 0.02 0.36 -0.75 4.49 4.03 2vkcA12 SER 1752 HB2 -0.28 0.16 0.16 -0.04 3.95 3.96 2vkcA12 SER 1752 HB3 -0.29 -0.08 0.10 -0.04 3.93 3.62 2vkcA12 HIS 1753 H 0.04 0.30 -0.54 -0.55 8.41 7.67 2vkcA12 HIS 1753 HA -0.08 0.17 0.93 -0.75 4.63 4.90 2vkcA12 HIS 1753 HB2 0.20 0.04 0.07 -0.04 3.26 3.53 2vkcA12 HIS 1753 HB3 -0.11 -0.04 0.14 -0.04 3.20 3.14 2vkcA12 HIS 1753 HD2 -0.08 0.00 0.01 -0.04 6.97 6.85 2vkcA12 HIS 1753 HE1 -0.67 -0.09 -0.03 -0.04 7.75 6.91 2vkcA12 SER 1754 H 0.05 0.30 -0.32 -0.55 8.46 7.95 2vkcA12 SER 1754 HA 0.05 0.04 0.33 -0.75 4.49 4.16 2vkcA12 SER 1754 HB2 -0.07 0.17 -0.04 -0.04 3.95 3.97 2vkcA12 SER 1754 HB3 -0.02 -0.07 0.18 -0.04 3.93 3.97 2vkcA12 PHE 1755 H 0.31 0.50 -0.08 -0.55 8.34 8.52 2vkcA12 PHE 1755 HA 0.10 0.17 0.59 -0.75 4.62 4.73 2vkcA12 PHE 1755 HB2 0.20 -0.07 -0.01 -0.04 3.15 3.23 2vkcA12 PHE 1755 HB3 0.20 -0.02 -0.08 -0.04 3.06 3.12 2vkcA12 PHE 1755 HD2 0.11 0.00 -0.05 -0.04 7.28 7.29 2vkcA12 PHE 1755 HE2 0.07 0.00 -0.07 -0.04 7.38 7.33 2vkcA12 PHE 1755 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 2vkcA12 ARG 1756 H 0.35 0.37 0.15 -0.55 8.46 8.77 2vkcA12 ARG 1756 HA 0.06 0.17 1.03 -0.75 4.34 4.84 2vkcA12 ARG 1756 HB2 0.09 -0.01 0.16 -0.04 1.90 2.09 2vkcA12 ARG 1756 HB3 0.01 -0.01 0.03 -0.04 1.80 1.80 2vkcA12 ARG 1756 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 2vkcA12 ARG 1756 HG3 0.05 0.09 -0.25 -0.04 1.67 1.51 2vkcA12 ARG 1756 HD2 0.04 0.07 -0.07 -0.04 3.22 3.22 2vkcA12 ARG 1756 HD3 0.11 -0.03 -0.02 -0.04 3.22 3.24 2vkcA12 PHE 1757 H -0.32 0.26 0.14 -0.55 8.34 7.86 2vkcA12 PHE 1757 HA 0.04 0.37 1.05 -0.75 4.62 5.33 2vkcA12 PHE 1757 HB2 0.03 -0.08 -0.20 -0.04 3.15 2.85 2vkcA12 PHE 1757 HB3 0.05 0.01 -0.24 -0.04 3.06 2.83 2vkcA12 PHE 1757 HD2 0.08 -0.03 -0.36 -0.04 7.28 6.92 2vkcA12 PHE 1757 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 2vkcA12 PHE 1757 HZ 0.05 -0.00 -0.03 -0.04 7.32 7.29 2vkcA12 SER 1758 H 0.17 0.70 0.26 -0.55 8.46 9.04 2vkcA12 SER 1758 HA -0.03 0.11 0.84 -0.75 4.49 4.66 2vkcA12 SER 1758 HB2 -0.02 0.05 -0.18 -0.04 3.95 3.76 2vkcA12 SER 1758 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2vkcA12 GLU 1759 H 0.09 0.15 0.12 -0.55 8.60 8.41 2vkcA12 GLU 1759 HA 0.09 0.11 0.98 -0.75 4.29 4.71 2vkcA12 GLU 1759 HB2 0.11 -0.08 -0.00 -0.04 2.09 2.08 2vkcA12 GLU 1759 HB3 0.09 0.00 0.07 -0.04 1.99 2.11 2vkcA12 GLU 1759 HG2 0.05 0.08 -0.49 -0.04 2.34 1.93 2vkcA12 GLU 1759 HG3 0.04 -0.10 -0.09 -0.04 2.34 2.14 2vkcA12 ILE 1760 H 0.04 0.66 0.38 -0.55 8.25 8.77 2vkcA12 ILE 1760 HA 0.02 0.08 0.50 -0.75 4.18 4.02 2vkcA12 ILE 1760 HB 0.02 -0.10 0.20 -0.04 1.89 1.97 2vkcA12 ILE 1760 HG12 0.03 0.04 0.03 -0.04 1.49 1.54 2vkcA12 ILE 1760 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.14 2vkcA12 ILE 1760 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2vkcA12 ILE 1760 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 2vkcA12 LYS 1761 H 0.02 0.21 0.05 -0.55 8.42 8.15 2vkcA12 LYS 1761 HA 0.04 0.14 0.48 -0.75 4.32 4.22 2vkcA12 LYS 1761 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 2vkcA12 LYS 1761 HB3 0.02 -0.01 0.13 -0.04 1.79 1.88 2vkcA12 LYS 1761 HG2 0.02 0.14 0.03 -0.04 1.46 1.61 2vkcA12 LYS 1761 HG3 0.01 -0.05 -0.48 -0.04 1.46 0.90 2vkcA12 LYS 1761 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 2vkcA12 LYS 1761 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 2vkcA12 LYS 1761 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 2vkcA12 LYS 1761 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2vkcA12 PRO 1762 HA 0.03 -0.02 0.03 -0.51 4.44 3.97 2vkcA12 PRO 1762 HB2 -0.01 -0.26 -0.05 -0.04 2.28 1.92 2vkcA12 PRO 1762 HB3 0.01 0.11 -0.30 -0.04 2.02 1.79 2vkcA12 PRO 1762 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 2vkcA12 PRO 1762 HG3 -0.00 0.15 -0.03 -0.04 2.03 2.10 2vkcA12 PRO 1762 HD2 0.01 0.15 0.10 -0.04 3.68 3.90 2vkcA12 PRO 1762 HD3 0.02 0.14 0.10 -0.04 3.65 3.87 2vkcA12 GLY 1763 H -0.01 0.22 0.20 -0.55 8.43 8.28 2vkcA12 GLY 1763 HA2 -0.03 -0.31 0.48 -0.51 4.01 3.64 2vkcA12 GLY 1763 HA3 -0.05 0.17 0.47 -0.51 4.01 4.09 2vkcA12 CYS 1764 H 0.00 0.40 -0.24 -0.55 8.50 8.12 2vkcA12 CYS 1764 HA 0.00 0.14 1.16 -0.75 4.58 5.13 2vkcA12 CYS 1764 HB2 0.02 0.06 -0.05 -0.04 2.97 2.95 2vkcA12 CYS 1764 HB3 0.00 0.01 -0.02 -0.04 2.97 2.92 2vkcA12 LEU 1765 H 0.01 0.66 0.31 -0.55 8.37 8.80 2vkcA12 LEU 1765 HA 0.09 0.05 0.61 -0.75 4.35 4.35 2vkcA12 LEU 1765 HB2 -0.03 0.04 0.12 -0.04 1.64 1.73 2vkcA12 LEU 1765 HB3 0.05 0.03 -0.13 -0.04 1.64 1.55 2vkcA12 LEU 1765 HG -0.03 -0.08 -0.07 -0.04 1.64 1.41 2vkcA12 LEU 1765 HD13 -0.20 0.02 -0.10 -0.04 0.93 0.61 2vkcA12 LEU 1765 HD23 0.09 -0.00 -0.17 -0.04 0.89 0.77 2vkcA12 LYS 1766 H 0.10 0.83 0.32 -0.55 8.42 9.11 2vkcA12 LYS 1766 HA 0.08 0.07 0.94 -0.75 4.32 4.67 2vkcA12 LYS 1766 HB2 0.04 -0.05 0.12 -0.04 1.87 1.94 2vkcA12 LYS 1766 HB3 0.05 0.02 0.29 -0.04 1.79 2.11 2vkcA12 LYS 1766 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 2vkcA12 LYS 1766 HG3 0.04 0.08 -0.19 -0.04 1.46 1.34 2vkcA12 LYS 1766 HD2 0.11 -0.01 0.02 -0.04 1.69 1.76 2vkcA12 LYS 1766 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 2vkcA12 LYS 1766 HE2 -0.19 0.05 -0.10 -0.04 2.99 2.70 2vkcA12 LYS 1766 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 2vkcA12 VAL 1767 H 0.09 0.67 0.36 -0.55 8.24 8.81 2vkcA12 VAL 1767 HA 0.18 0.13 0.97 -0.75 4.13 4.65 2vkcA12 VAL 1767 HB -0.01 0.07 0.15 -0.04 2.12 2.28 2vkcA12 VAL 1767 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.72 2vkcA12 VAL 1767 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.71 2vkcA12 MET 1768 H 0.15 0.95 0.49 -0.55 8.47 9.51 2vkcA12 MET 1768 HA 0.06 0.13 0.99 -0.75 4.52 4.95 2vkcA12 MET 1768 HB2 0.08 -0.03 0.19 -0.04 2.15 2.35 2vkcA12 MET 1768 HB3 0.03 0.08 0.11 -0.04 2.03 2.21 2vkcA12 MET 1768 HG2 0.05 -0.06 -0.17 -0.04 2.63 2.41 2vkcA12 MET 1768 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.44 2vkcA12 MET 1768 HE3 0.01 0.04 -0.01 -0.04 2.10 2.10 2vkcA12 LEU 1769 H -0.13 0.61 0.28 -0.55 8.37 8.59 2vkcA12 LEU 1769 HA 0.21 0.08 0.52 -0.75 4.35 4.40 2vkcA12 LEU 1769 HB2 -0.82 0.07 -0.05 -0.04 1.64 0.80 2vkcA12 LEU 1769 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.51 2vkcA12 LEU 1769 HG -0.13 -0.07 -0.45 -0.04 1.64 0.95 2vkcA12 LEU 1769 HD13 -0.13 0.04 -0.26 -0.04 0.93 0.54 2vkcA12 LEU 1769 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 2vkcA12 LYS 1770 H 0.16 0.16 0.07 -0.55 8.42 8.26 2vkcA12 LYS 1770 HA 0.10 0.28 0.80 -0.75 4.32 4.74 2vkcA12 LYS 1770 HB2 -0.05 0.02 0.06 -0.04 1.87 1.85 2vkcA12 LYS 1770 HB3 -0.03 0.07 -0.09 -0.04 1.79 1.69 2vkcA12 LYS 1770 HG2 -0.28 -0.09 0.05 -0.04 1.46 1.11 2vkcA12 LYS 1770 HG3 -0.19 -0.02 0.05 -0.04 1.46 1.26 2vkcA12 LYS 1770 HD2 -0.54 0.09 -0.16 -0.04 1.69 1.05 2vkcA12 LYS 1770 HD3 -1.22 -0.02 -0.08 -0.04 1.68 0.32 2vkcA12 LYS 1770 HE2 -0.15 -0.05 0.02 -0.04 2.99 2.77 2vkcA12 LYS 1770 HE3 -0.24 0.18 0.03 -0.04 2.99 2.92