============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 7 1.000 27.281 13.008 -4.830 -99.200 -91.000 HIS 42 0.900 36.559 3.160 -0.216 -99.200 -91.000 PHE 43 1.000 35.519 12.360 0.821 -99.200 -91.000 PHE 60 1.000 29.333 8.556 -8.040 -99.200 -91.000 PHE 61 1.000 33.893 2.189 -11.526 -99.200 -91.000 HIS 64 0.900 41.470 11.380 -8.746 -99.200 -91.000 TYR 65 0.840 35.389 15.212 -7.884 -99.200 -91.000 PHE 72 1.000 36.593 26.351 2.737 -99.200 -91.000 TRP 82 1.040 20.544 13.643 3.333 -99.200 -91.000 TRP6 82 1.020 19.633 14.765 1.462 -99.200 -91.000 PHE 94 1.000 31.921 15.429 4.558 -99.200 -91.000 PHE 96 1.000 35.289 17.313 -3.071 -99.200 -91.000 HIS 109 0.900 31.775 17.702 -6.722 -99.200 -91.000 PHE 111 1.000 31.107 14.094 -0.806 -99.200 -91.000 PHE 126 1.000 43.727 12.076 6.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvhA1 ALA 1606 HA -0.04 -0.09 0.24 -0.75 4.34 3.70 1wvhA1 ALA 1606 HB3 -0.27 -0.02 0.02 -0.04 1.41 1.11 1wvhA1 ALA 1607 H -0.06 0.15 0.14 -0.55 8.40 8.09 1wvhA1 ALA 1607 HA -0.11 0.36 1.11 -0.75 4.34 4.95 1wvhA1 ALA 1607 HB3 -0.46 -0.02 -0.08 -0.04 1.41 0.81 1wvhA1 CYS 1608 H -0.04 0.72 0.34 -0.55 8.50 8.97 1wvhA1 CYS 1608 HA -0.05 0.16 0.93 -0.75 4.58 4.87 1wvhA1 CYS 1608 HB2 -0.08 -0.02 -0.04 -0.04 2.97 2.78 1wvhA1 CYS 1608 HB3 -0.08 -0.01 0.08 -0.04 2.97 2.91 1wvhA1 ASN 1609 H 0.01 0.14 0.19 -0.55 8.53 8.33 1wvhA1 ASN 1609 HA 0.11 0.34 1.05 -0.75 4.76 5.51 1wvhA1 ASN 1609 HB2 0.05 -0.07 0.17 -0.04 2.88 2.99 1wvhA1 ASN 1609 HB3 0.07 0.01 -0.00 -0.04 2.79 2.83 1wvhA1 ASN 1609 HD21 0.10 0.02 -0.05 -0.04 7.03 7.06 1wvhA1 ASN 1609 HD22 0.07 -0.04 -0.01 -0.04 7.74 7.71 1wvhA1 VAL 1610 H 0.15 0.61 0.32 -0.55 8.24 8.78 1wvhA1 VAL 1610 HA 0.11 0.08 0.79 -0.75 4.13 4.35 1wvhA1 VAL 1610 HB 0.20 0.07 0.03 -0.04 2.12 2.38 1wvhA1 VAL 1610 HG13 0.02 -0.04 -0.33 -0.04 0.97 0.58 1wvhA1 VAL 1610 HG23 0.24 0.00 -0.31 -0.04 0.95 0.84 1wvhA1 LEU 1611 H 0.12 0.65 0.25 -0.55 8.37 8.84 1wvhA1 LEU 1611 HA 0.11 0.21 0.88 -0.75 4.35 4.80 1wvhA1 LEU 1611 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.67 1wvhA1 LEU 1611 HB3 -0.09 0.04 -0.12 -0.04 1.64 1.42 1wvhA1 LEU 1611 HG 0.08 -0.02 -0.17 -0.04 1.64 1.49 1wvhA1 LEU 1611 HD13 0.13 0.01 -0.10 -0.04 0.93 0.93 1wvhA1 LEU 1611 HD23 0.08 -0.00 -0.22 -0.04 0.89 0.71 1wvhA1 PHE 1612 H 0.22 0.76 0.33 -0.55 8.34 9.09 1wvhA1 PHE 1612 HA -0.31 0.11 0.75 -0.75 4.62 4.42 1wvhA1 PHE 1612 HB2 0.23 -0.03 -0.01 -0.04 3.15 3.30 1wvhA1 PHE 1612 HB3 0.08 0.01 0.12 -0.04 3.06 3.23 1wvhA1 PHE 1612 HD2 -0.37 0.00 -0.15 -0.04 7.28 6.72 1wvhA1 PHE 1612 HE2 -0.13 0.01 -0.19 -0.04 7.38 7.04 1wvhA1 PHE 1612 HZ -0.08 -0.05 -0.29 -0.04 7.32 6.85 1wvhA1 ILE 1613 H -1.21 0.70 0.35 -0.55 8.25 7.54 1wvhA1 ILE 1613 HA -0.81 0.16 0.86 -0.75 4.18 3.63 1wvhA1 ILE 1613 HB -0.81 -0.01 -0.13 -0.04 1.89 0.91 1wvhA1 ILE 1613 HG12 -0.67 -0.00 -0.29 -0.04 1.49 0.49 1wvhA1 ILE 1613 HG13 -0.85 0.01 -0.31 -0.04 1.21 0.01 1wvhA1 ILE 1613 HG23 -1.31 0.00 -0.24 -0.04 0.93 -0.66 1wvhA1 ILE 1613 HD13 -1.41 0.01 -0.29 -0.04 0.88 -0.86 1wvhA1 ASN 1614 H -1.24 0.33 0.27 -0.55 8.53 7.34 1wvhA1 ASN 1614 HA -0.40 0.09 0.51 -0.75 4.76 4.20 1wvhA1 ASN 1614 HB2 -0.36 0.19 -0.49 -0.04 2.88 2.18 1wvhA1 ASN 1614 HB3 -0.33 -0.06 -0.19 -0.04 2.79 2.17 1wvhA1 ASN 1614 HD21 -0.06 0.02 -0.08 -0.04 7.03 6.87 1wvhA1 ASN 1614 HD22 -0.11 -0.05 -0.12 -0.04 7.74 7.42 1wvhA1 SER 1615 H -0.02 0.30 0.18 -0.55 8.46 8.37 1wvhA1 SER 1615 HA -0.19 0.27 1.00 -0.75 4.49 4.81 1wvhA1 SER 1615 HB2 0.10 -0.01 0.08 -0.04 3.95 4.08 1wvhA1 SER 1615 HB3 -0.06 0.01 -0.06 -0.04 3.93 3.79 1wvhA1 VAL 1616 H -0.24 0.64 0.28 -0.55 8.24 8.38 1wvhA1 VAL 1616 HA -0.08 0.19 1.02 -0.75 4.13 4.51 1wvhA1 VAL 1616 HB -0.12 -0.07 0.04 -0.04 2.12 1.93 1wvhA1 VAL 1616 HG13 -0.06 0.05 -0.12 -0.04 0.97 0.81 1wvhA1 VAL 1616 HG23 -0.11 0.04 -0.23 -0.04 0.95 0.61 1wvhA1 GLU 1617 H -0.05 0.18 0.16 -0.55 8.60 8.33 1wvhA1 GLU 1617 HA -0.06 0.12 0.70 -0.75 4.29 4.30 1wvhA1 GLU 1617 HB2 -0.03 0.01 0.19 -0.04 2.09 2.22 1wvhA1 GLU 1617 HB3 -0.02 -0.02 0.09 -0.04 1.99 1.99 1wvhA1 GLU 1617 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.27 1wvhA1 GLU 1617 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1wvhA1 MET 1618 H -0.05 0.70 0.40 -0.55 8.47 8.99 1wvhA1 MET 1618 HA -0.03 0.20 0.90 -0.75 4.52 4.83 1wvhA1 MET 1618 HB2 -0.03 0.18 -0.15 -0.04 2.15 2.10 1wvhA1 MET 1618 HB3 -0.03 -0.12 -0.01 -0.04 2.03 1.83 1wvhA1 MET 1618 HG2 -0.08 0.04 -0.14 -0.04 2.63 2.41 1wvhA1 MET 1618 HG3 -0.05 -0.07 -0.24 -0.04 2.56 2.16 1wvhA1 MET 1618 HE3 -0.03 -0.04 -0.11 -0.04 2.10 1.88 1wvhA1 GLU 1619 H -0.02 0.09 0.10 -0.55 8.60 8.23 1wvhA1 GLU 1619 HA -0.01 0.04 0.40 -0.75 4.29 3.96 1wvhA1 GLU 1619 HB2 -0.01 0.22 0.04 -0.04 2.09 2.30 1wvhA1 GLU 1619 HB3 -0.01 -0.14 0.31 -0.04 1.99 2.11 1wvhA1 GLU 1619 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1wvhA1 GLU 1619 HG3 -0.01 0.03 -0.15 -0.04 2.34 2.17 1wvhA1 SER 1620 H -0.01 0.06 0.24 -0.55 8.46 8.20 1wvhA1 SER 1620 HA -0.01 0.43 0.78 -0.75 4.49 4.94 1wvhA1 SER 1620 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.08 1wvhA1 SER 1620 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.98 1wvhA1 LEU 1621 H -0.02 0.43 -0.19 -0.55 8.37 8.05 1wvhA1 LEU 1621 HA -0.03 -0.02 0.40 -0.75 4.35 3.95 1wvhA1 LEU 1621 HB2 -0.02 0.28 0.15 -0.04 1.64 2.01 1wvhA1 LEU 1621 HB3 -0.03 -0.08 -0.13 -0.04 1.64 1.36 1wvhA1 LEU 1621 HG -0.03 -0.09 -0.07 -0.04 1.64 1.41 1wvhA1 LEU 1621 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1wvhA1 LEU 1621 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1wvhA1 THR 1622 H -0.05 0.15 0.17 -0.55 8.28 8.00 1wvhA1 THR 1622 HA -0.03 0.12 0.47 -0.75 4.39 4.20 1wvhA1 THR 1622 HB -0.02 0.26 -0.40 -0.04 4.32 4.12 1wvhA1 THR 1622 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.97 1wvhA1 GLY 1623 H -0.14 0.19 0.05 -0.55 8.43 7.99 1wvhA1 GLY 1623 HA2 -1.39 0.12 0.30 -0.51 4.01 2.53 1wvhA1 GLY 1623 HA3 -0.56 0.12 0.36 -0.51 4.01 3.42 1wvhA1 PRO 1624 HA 0.13 0.07 0.41 -0.51 4.44 4.54 1wvhA1 PRO 1624 HB2 -0.04 0.04 0.05 -0.04 2.28 2.30 1wvhA1 PRO 1624 HB3 0.07 0.06 0.10 -0.04 2.02 2.22 1wvhA1 PRO 1624 HG2 -0.04 0.09 0.09 -0.04 2.03 2.13 1wvhA1 PRO 1624 HG3 0.12 0.07 0.08 -0.04 2.03 2.25 1wvhA1 PRO 1624 HD2 -0.30 0.13 0.23 -0.04 3.68 3.70 1wvhA1 PRO 1624 HD3 -0.99 0.14 0.23 -0.04 3.65 2.99 1wvhA1 GLN 1625 H -0.11 0.22 -0.13 -0.55 8.47 7.90 1wvhA1 GLN 1625 HA -0.02 0.05 0.39 -0.75 4.36 4.02 1wvhA1 GLN 1625 HB2 -0.05 0.00 0.10 -0.04 2.15 2.16 1wvhA1 GLN 1625 HB3 -0.06 0.15 0.09 -0.04 2.02 2.16 1wvhA1 GLN 1625 HG2 -0.03 -0.01 -0.20 -0.04 2.40 2.12 1wvhA1 GLN 1625 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 1wvhA1 GLN 1625 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 1wvhA1 GLN 1625 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1wvhA1 ALA 1626 H -0.06 0.42 -0.55 -0.55 8.40 7.66 1wvhA1 ALA 1626 HA -0.02 0.06 0.29 -0.75 4.34 3.91 1wvhA1 ALA 1626 HB3 -0.01 0.04 -0.37 -0.04 1.41 1.02 1wvhA1 ILE 1627 H 0.06 0.42 -0.26 -0.55 8.25 7.93 1wvhA1 ILE 1627 HA 0.04 0.04 0.20 -0.75 4.18 3.70 1wvhA1 ILE 1627 HB 0.15 0.07 0.03 -0.04 1.89 2.09 1wvhA1 ILE 1627 HG12 0.31 0.16 -0.18 -0.04 1.49 1.73 1wvhA1 ILE 1627 HG13 0.36 -0.01 -0.21 -0.04 1.21 1.31 1wvhA1 ILE 1627 HG23 0.10 0.01 -0.34 -0.04 0.93 0.66 1wvhA1 ILE 1627 HD13 0.18 -0.02 -0.39 -0.04 0.88 0.62 1wvhA1 SER 1628 H 0.04 0.68 -0.16 -0.55 8.46 8.48 1wvhA1 SER 1628 HA 0.03 -0.06 0.37 -0.75 4.49 4.07 1wvhA1 SER 1628 HB2 0.03 0.02 0.14 -0.04 3.95 4.09 1wvhA1 SER 1628 HB3 0.01 0.11 0.12 -0.04 3.93 4.13 1wvhA1 LYS 1629 H -0.00 0.58 -0.22 -0.55 8.42 8.22 1wvhA1 LYS 1629 HA -0.01 -0.00 0.37 -0.75 4.32 3.93 1wvhA1 LYS 1629 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 1wvhA1 LYS 1629 HB3 -0.02 0.08 0.10 -0.04 1.79 1.90 1wvhA1 LYS 1629 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.36 1wvhA1 LYS 1629 HG3 -0.02 -0.01 -0.21 -0.04 1.46 1.18 1wvhA1 LYS 1629 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1wvhA1 LYS 1629 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1wvhA1 LYS 1629 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1wvhA1 LYS 1629 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.90 1wvhA1 ALA 1630 H -0.02 0.63 -0.26 -0.55 8.40 8.21 1wvhA1 ALA 1630 HA -0.05 0.01 0.32 -0.75 4.34 3.87 1wvhA1 ALA 1630 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 1wvhA1 VAL 1631 H -0.01 0.47 -0.33 -0.55 8.24 7.82 1wvhA1 VAL 1631 HA -0.02 0.01 0.31 -0.75 4.13 3.68 1wvhA1 VAL 1631 HB 0.02 0.14 0.13 -0.04 2.12 2.37 1wvhA1 VAL 1631 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.75 1wvhA1 VAL 1631 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1wvhA1 ALA 1632 H 0.00 0.52 -0.12 -0.55 8.40 8.25 1wvhA1 ALA 1632 HA 0.02 0.00 0.36 -0.75 4.34 3.96 1wvhA1 ALA 1632 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 1wvhA1 GLU 1633 H -0.01 0.58 -0.15 -0.55 8.60 8.47 1wvhA1 GLU 1633 HA -0.00 0.01 0.32 -0.75 4.29 3.87 1wvhA1 GLU 1633 HB2 -0.03 0.07 0.07 -0.04 2.09 2.17 1wvhA1 GLU 1633 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 1wvhA1 GLU 1633 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1wvhA1 GLU 1633 HG3 -0.02 0.14 0.03 -0.04 2.34 2.45 1wvhA1 THR 1634 H -0.01 0.46 -0.35 -0.55 8.28 7.83 1wvhA1 THR 1634 HA 0.00 0.03 0.43 -0.75 4.39 4.10 1wvhA1 THR 1634 HB -0.00 0.09 0.11 -0.04 4.32 4.47 1wvhA1 THR 1634 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.96 1wvhA1 LEU 1635 H 0.05 0.53 -0.13 -0.55 8.37 8.28 1wvhA1 LEU 1635 HA 0.12 0.05 0.45 -0.75 4.35 4.22 1wvhA1 LEU 1635 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 1wvhA1 LEU 1635 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 1wvhA1 LEU 1635 HG 0.10 0.14 0.01 -0.04 1.64 1.85 1wvhA1 LEU 1635 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 1wvhA1 LEU 1635 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1wvhA1 VAL 1636 H 0.03 0.28 -0.48 -0.55 8.24 7.51 1wvhA1 VAL 1636 HA 0.01 0.19 0.95 -0.75 4.13 4.52 1wvhA1 VAL 1636 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 1wvhA1 VAL 1636 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1wvhA1 VAL 1636 HG23 0.01 0.04 -0.08 -0.04 0.95 0.87 1wvhA1 ALA 1637 H 0.04 0.26 -0.22 -0.55 8.40 7.93 1wvhA1 ALA 1637 HA 0.01 -0.06 0.43 -0.75 4.34 3.97 1wvhA1 ALA 1637 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1wvhA1 ASP 1638 H 0.01 0.13 0.13 -0.55 8.40 8.12 1wvhA1 ASP 1638 HA 0.02 -0.00 0.65 -0.75 4.63 4.54 1wvhA1 ASP 1638 HB2 0.01 0.11 -0.13 -0.04 2.71 2.65 1wvhA1 ASP 1638 HB3 0.01 -0.04 0.13 -0.04 2.70 2.75 1wvhA1 PRO 1639 HA 0.02 0.02 0.34 -0.51 4.44 4.31 1wvhA1 PRO 1639 HB2 0.03 0.11 0.03 -0.04 2.28 2.41 1wvhA1 PRO 1639 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1wvhA1 PRO 1639 HG2 0.04 0.08 -0.12 -0.04 2.03 1.99 1wvhA1 PRO 1639 HG3 0.03 -0.02 0.05 -0.04 2.03 2.04 1wvhA1 PRO 1639 HD2 0.02 0.08 0.09 -0.04 3.68 3.83 1wvhA1 PRO 1639 HD3 0.02 0.05 0.34 -0.04 3.65 4.01 1wvhA1 THR 1640 H 0.03 0.00 0.11 -0.55 8.28 7.87 1wvhA1 THR 1640 HA 0.08 0.24 0.41 -0.75 4.39 4.38 1wvhA1 THR 1640 HB 0.04 -0.10 0.10 -0.04 4.32 4.32 1wvhA1 THR 1640 HG23 0.05 0.07 0.03 -0.04 1.22 1.32 1wvhA1 PRO 1641 HA 0.07 0.01 0.44 -0.51 4.44 4.45 1wvhA1 PRO 1641 HB2 -0.05 -0.02 -0.01 -0.04 2.28 2.17 1wvhA1 PRO 1641 HB3 -0.06 0.04 0.14 -0.04 2.02 2.11 1wvhA1 PRO 1641 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 1wvhA1 PRO 1641 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 1wvhA1 PRO 1641 HD2 0.33 0.06 0.21 -0.04 3.68 4.24 1wvhA1 PRO 1641 HD3 0.11 0.22 0.22 -0.04 3.65 4.17 1wvhA1 THR 1642 H 0.07 0.12 0.15 -0.55 8.28 8.07 1wvhA1 THR 1642 HA 0.17 0.11 0.92 -0.75 4.39 4.84 1wvhA1 THR 1642 HB 0.08 0.04 0.06 -0.04 4.32 4.46 1wvhA1 THR 1642 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 1wvhA1 ALA 1643 H 0.20 0.06 0.11 -0.55 8.40 8.23 1wvhA1 ALA 1643 HA -0.14 0.32 0.58 -0.75 4.34 4.35 1wvhA1 ALA 1643 HB3 -0.03 -0.04 -0.01 -0.04 1.41 1.29 1wvhA1 THR 1644 H 0.05 0.51 0.31 -0.55 8.28 8.60 1wvhA1 THR 1644 HA 0.05 0.14 0.86 -0.75 4.39 4.69 1wvhA1 THR 1644 HB 0.16 -0.04 0.06 -0.04 4.32 4.46 1wvhA1 THR 1644 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 1wvhA1 ILE 1645 H 0.05 0.13 0.12 -0.55 8.25 7.99 1wvhA1 ILE 1645 HA 0.10 0.18 0.66 -0.75 4.18 4.37 1wvhA1 ILE 1645 HB 0.05 -0.02 -0.01 -0.04 1.89 1.87 1wvhA1 ILE 1645 HG12 0.07 0.02 -0.06 -0.04 1.49 1.48 1wvhA1 ILE 1645 HG13 0.06 -0.08 -0.01 -0.04 1.21 1.14 1wvhA1 ILE 1645 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 1wvhA1 ILE 1645 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 1wvhA1 VAL 1646 H 0.17 0.73 0.43 -0.55 8.24 9.02 1wvhA1 VAL 1646 HA 0.10 0.14 1.05 -0.75 4.13 4.66 1wvhA1 VAL 1646 HB 0.24 0.06 -0.02 -0.04 2.12 2.35 1wvhA1 VAL 1646 HG13 0.12 0.00 -0.34 -0.04 0.97 0.71 1wvhA1 VAL 1646 HG23 0.45 -0.01 -0.28 -0.04 0.95 1.07 1wvhA1 HIS 1647 H 0.22 0.76 0.28 -0.55 8.41 9.13 1wvhA1 HIS 1647 HA 0.11 0.15 0.64 -0.75 4.63 4.77 1wvhA1 HIS 1647 HB2 0.05 0.04 -0.01 -0.04 3.26 3.31 1wvhA1 HIS 1647 HB3 0.05 -0.12 0.17 -0.04 3.20 3.26 1wvhA1 HIS 1647 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.80 1wvhA1 HIS 1647 HE1 0.03 0.01 -0.10 -0.04 7.75 7.64 1wvhA1 PHE 1648 H 0.06 0.82 0.31 -0.55 8.34 8.98 1wvhA1 PHE 1648 HA 0.01 0.13 0.74 -0.75 4.62 4.74 1wvhA1 PHE 1648 HB2 0.00 -0.02 -0.11 -0.04 3.15 2.98 1wvhA1 PHE 1648 HB3 -0.06 -0.08 0.14 -0.04 3.06 3.03 1wvhA1 PHE 1648 HD2 -0.28 -0.02 -0.24 -0.04 7.28 6.70 1wvhA1 PHE 1648 HE2 -0.65 0.01 -0.19 -0.04 7.38 6.51 1wvhA1 PHE 1648 HZ -0.07 -0.00 -0.18 -0.04 7.32 7.02 1wvhA1 LYS 1649 H -0.14 0.70 0.25 -0.55 8.42 8.67 1wvhA1 LYS 1649 HA -0.05 0.26 1.11 -0.75 4.32 4.89 1wvhA1 LYS 1649 HB2 -0.03 -0.07 -0.07 -0.04 1.87 1.65 1wvhA1 LYS 1649 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1wvhA1 LYS 1649 HG2 0.02 -0.02 -0.43 -0.04 1.46 0.98 1wvhA1 LYS 1649 HG3 0.02 0.12 -0.19 -0.04 1.46 1.37 1wvhA1 LYS 1649 HD2 0.11 -0.02 -0.12 -0.04 1.69 1.62 1wvhA1 LYS 1649 HD3 0.06 -0.05 -0.11 -0.04 1.68 1.54 1wvhA1 LYS 1649 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.75 1wvhA1 LYS 1649 HE3 0.04 0.07 -0.12 -0.04 2.99 2.94 1wvhA1 VAL 1650 H 0.07 0.92 0.40 -0.55 8.24 9.08 1wvhA1 VAL 1650 HA -0.02 0.17 0.95 -0.75 4.13 4.48 1wvhA1 VAL 1650 HB 0.40 0.09 0.16 -0.04 2.12 2.73 1wvhA1 VAL 1650 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.75 1wvhA1 VAL 1650 HG23 0.27 -0.03 -0.13 -0.04 0.95 1.03 1wvhA1 SER 1651 H -0.00 0.61 0.35 -0.55 8.46 8.87 1wvhA1 SER 1651 HA 0.05 0.24 0.71 -0.75 4.49 4.73 1wvhA1 SER 1651 HB2 0.02 -0.07 0.16 -0.04 3.95 4.01 1wvhA1 SER 1651 HB3 0.03 0.13 -0.23 -0.04 3.93 3.81 1wvhA1 ALA 1652 H 0.01 0.18 0.17 -0.55 8.40 8.21 1wvhA1 ALA 1652 HA -0.02 0.19 0.46 -0.75 4.34 4.21 1wvhA1 ALA 1652 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1wvhA1 GLN 1653 H 0.02 -0.00 -0.38 -0.55 8.47 7.56 1wvhA1 GLN 1653 HA 0.04 0.15 0.66 -0.75 4.36 4.45 1wvhA1 GLN 1653 HB2 0.03 0.01 -0.07 -0.04 2.15 2.08 1wvhA1 GLN 1653 HB3 0.07 -0.00 -0.01 -0.04 2.02 2.03 1wvhA1 GLN 1653 HG2 -0.06 0.02 -0.04 -0.04 2.40 2.28 1wvhA1 GLN 1653 HG3 -0.00 0.03 -0.02 -0.04 2.39 2.36 1wvhA1 GLN 1653 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.87 1wvhA1 GLN 1653 HE22 -0.00 0.06 -0.11 -0.04 7.69 7.59 1wvhA1 GLY 1654 H 0.02 0.37 -0.22 -0.55 8.43 8.05 1wvhA1 GLY 1654 HA2 -0.08 0.07 0.29 -0.51 4.01 3.78 1wvhA1 GLY 1654 HA3 -0.09 0.28 0.99 -0.51 4.01 4.68 1wvhA1 ILE 1655 H -0.24 0.58 0.23 -0.55 8.25 8.27 1wvhA1 ILE 1655 HA -0.23 0.44 1.13 -0.75 4.18 4.78 1wvhA1 ILE 1655 HB -0.45 -0.05 0.11 -0.04 1.89 1.46 1wvhA1 ILE 1655 HG12 -0.39 -0.04 -0.18 -0.04 1.49 0.84 1wvhA1 ILE 1655 HG13 -0.80 -0.03 -0.10 -0.04 1.21 0.24 1wvhA1 ILE 1655 HG23 -0.81 -0.01 -0.26 -0.04 0.93 -0.19 1wvhA1 ILE 1655 HD13 -0.25 0.04 -0.11 -0.04 0.88 0.52 1wvhA1 THR 1656 H -0.12 0.67 0.29 -0.55 8.28 8.58 1wvhA1 THR 1656 HA 0.05 0.22 1.14 -0.75 4.39 5.04 1wvhA1 THR 1656 HB 0.02 -0.03 0.06 -0.04 4.32 4.34 1wvhA1 THR 1656 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.01 1wvhA1 LEU 1657 H 0.00 0.73 0.35 -0.55 8.37 8.91 1wvhA1 LEU 1657 HA 0.10 0.41 1.08 -0.75 4.35 5.19 1wvhA1 LEU 1657 HB2 0.12 -0.11 0.09 -0.04 1.64 1.71 1wvhA1 LEU 1657 HB3 0.33 0.01 -0.05 -0.04 1.64 1.89 1wvhA1 LEU 1657 HG 0.18 0.02 -0.19 -0.04 1.64 1.60 1wvhA1 LEU 1657 HD13 0.29 -0.01 -0.14 -0.04 0.93 1.02 1wvhA1 LEU 1657 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 1wvhA1 THR 1658 H 0.16 0.51 0.36 -0.55 8.28 8.77 1wvhA1 THR 1658 HA -0.01 0.30 1.01 -0.75 4.39 4.94 1wvhA1 THR 1658 HB -0.06 0.05 0.13 -0.04 4.32 4.39 1wvhA1 THR 1658 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.85 1wvhA1 ASP 1659 H -0.06 0.37 0.24 -0.55 8.40 8.41 1wvhA1 ASP 1659 HA -0.14 0.08 0.54 -0.75 4.63 4.36 1wvhA1 ASP 1659 HB2 -0.15 0.23 0.22 -0.04 2.71 2.96 1wvhA1 ASP 1659 HB3 0.03 0.01 0.13 -0.04 2.70 2.83 1wvhA1 ASN 1660 H -0.01 0.51 0.24 -0.55 8.53 8.73 1wvhA1 ASN 1660 HA 0.02 0.13 0.58 -0.75 4.76 4.74 1wvhA1 ASN 1660 HB2 0.08 -0.02 -0.32 -0.04 2.88 2.59 1wvhA1 ASN 1660 HB3 0.06 -0.02 0.08 -0.04 2.79 2.87 1wvhA1 ASN 1660 HD21 0.08 -0.05 -0.21 -0.04 7.03 6.81 1wvhA1 ASN 1660 HD22 0.09 -0.01 -0.82 -0.04 7.74 6.96 1wvhA1 GLN 1661 H -0.01 -0.01 -0.13 -0.55 8.47 7.77 1wvhA1 GLN 1661 HA 0.02 0.19 0.81 -0.75 4.36 4.62 1wvhA1 GLN 1661 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 1wvhA1 GLN 1661 HB3 -0.03 -0.03 0.22 -0.04 2.02 2.14 1wvhA1 GLN 1661 HG2 0.01 0.10 0.17 -0.04 2.40 2.64 1wvhA1 GLN 1661 HG3 0.01 0.09 0.06 -0.04 2.39 2.51 1wvhA1 GLN 1661 HE21 0.04 0.01 0.04 -0.04 6.97 7.02 1wvhA1 GLN 1661 HE22 0.03 0.03 0.06 -0.04 7.69 7.76 1wvhA1 ARG 1662 H -0.02 0.37 0.13 -0.55 8.46 8.39 1wvhA1 ARG 1662 HA 0.00 0.09 0.59 -0.75 4.34 4.27 1wvhA1 ARG 1662 HB2 0.01 -0.00 0.08 -0.04 1.90 1.94 1wvhA1 ARG 1662 HB3 0.01 0.06 0.01 -0.04 1.80 1.83 1wvhA1 ARG 1662 HG2 0.01 0.08 0.06 -0.04 1.67 1.77 1wvhA1 ARG 1662 HG3 0.01 -0.04 -0.34 -0.04 1.67 1.26 1wvhA1 ARG 1662 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1wvhA1 ARG 1662 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1wvhA1 LYS 1663 H -0.00 0.00 0.03 -0.55 8.42 7.89 1wvhA1 LYS 1663 HA -0.05 0.01 0.35 -0.75 4.32 3.88 1wvhA1 LYS 1663 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1wvhA1 LYS 1663 HB3 0.05 0.05 -0.12 -0.04 1.79 1.73 1wvhA1 LYS 1663 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1wvhA1 LYS 1663 HG3 0.06 0.01 0.04 -0.04 1.46 1.53 1wvhA1 LYS 1663 HD2 0.00 0.00 0.18 -0.04 1.69 1.83 1wvhA1 LYS 1663 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 1wvhA1 LYS 1663 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1wvhA1 LYS 1663 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1wvhA1 LEU 1664 H -0.17 0.04 0.27 -0.55 8.37 7.97 1wvhA1 LEU 1664 HA 0.01 0.10 0.63 -0.75 4.35 4.34 1wvhA1 LEU 1664 HB2 -0.03 0.06 0.16 -0.04 1.64 1.79 1wvhA1 LEU 1664 HB3 -0.22 -0.19 0.23 -0.04 1.64 1.42 1wvhA1 LEU 1664 HG 0.09 0.01 0.00 -0.04 1.64 1.71 1wvhA1 LEU 1664 HD13 0.16 0.01 -0.03 -0.04 0.93 1.02 1wvhA1 LEU 1664 HD23 0.31 -0.01 -0.30 -0.04 0.89 0.84 1wvhA1 PHE 1665 H -0.43 0.08 0.13 -0.55 8.34 7.56 1wvhA1 PHE 1665 HA 0.04 0.20 0.67 -0.75 4.62 4.77 1wvhA1 PHE 1665 HB2 -0.02 -0.02 0.02 -0.04 3.15 3.09 1wvhA1 PHE 1665 HB3 -0.02 0.06 -0.06 -0.04 3.06 2.99 1wvhA1 PHE 1665 HD2 -0.11 -0.02 -0.49 -0.04 7.28 6.62 1wvhA1 PHE 1665 HE2 -0.40 0.07 -0.31 -0.04 7.38 6.70 1wvhA1 PHE 1665 HZ -0.18 -0.00 -0.24 -0.04 7.32 6.86 1wvhA1 PHE 1666 H 0.37 0.13 0.09 -0.55 8.34 8.38 1wvhA1 PHE 1666 HA 0.03 0.14 0.89 -0.75 4.62 4.92 1wvhA1 PHE 1666 HB2 0.04 0.03 0.04 -0.04 3.15 3.22 1wvhA1 PHE 1666 HB3 0.07 -0.01 0.18 -0.04 3.06 3.26 1wvhA1 PHE 1666 HD2 0.02 -0.01 0.04 -0.04 7.28 7.29 1wvhA1 PHE 1666 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1wvhA1 PHE 1666 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 1wvhA1 ARG 1667 H 0.10 0.16 0.16 -0.55 8.46 8.32 1wvhA1 ARG 1667 HA -0.05 0.35 0.82 -0.75 4.34 4.70 1wvhA1 ARG 1667 HB2 -1.33 0.06 -0.22 -0.04 1.90 0.36 1wvhA1 ARG 1667 HB3 -0.63 -0.07 -0.04 -0.04 1.80 1.02 1wvhA1 ARG 1667 HG2 -0.20 -0.06 -0.34 -0.04 1.67 1.03 1wvhA1 ARG 1667 HG3 -0.22 0.16 -0.01 -0.04 1.67 1.55 1wvhA1 ARG 1667 HD2 -0.37 0.00 -0.09 -0.04 3.22 2.72 1wvhA1 ARG 1667 HD3 -0.25 -0.04 -0.10 -0.04 3.22 2.79 1wvhA1 ARG 1668 H -0.10 0.65 0.33 -0.55 8.46 8.78 1wvhA1 ARG 1668 HA -0.29 0.14 0.84 -0.75 4.34 4.28 1wvhA1 ARG 1668 HB2 -0.33 -0.04 0.03 -0.04 1.90 1.52 1wvhA1 ARG 1668 HB3 -0.54 0.06 -0.02 -0.04 1.80 1.26 1wvhA1 ARG 1668 HG2 -0.41 0.07 -0.04 -0.04 1.67 1.24 1wvhA1 ARG 1668 HG3 -0.70 -0.11 -0.54 -0.04 1.67 0.28 1wvhA1 ARG 1668 HD2 -1.46 -0.02 -0.15 -0.04 3.22 1.54 1wvhA1 ARG 1668 HD3 -0.47 0.03 -0.10 -0.04 3.22 2.63 1wvhA1 HIS 1669 H -0.36 0.26 0.16 -0.55 8.41 7.94 1wvhA1 HIS 1669 HA -0.23 0.25 1.04 -0.75 4.63 4.94 1wvhA1 HIS 1669 HB2 -0.15 -0.02 -0.10 -0.04 3.26 2.95 1wvhA1 HIS 1669 HB3 -0.18 -0.02 0.04 -0.04 3.20 2.99 1wvhA1 HIS 1669 HD2 -0.09 -0.03 -0.17 -0.04 6.97 6.64 1wvhA1 HIS 1669 HE1 -0.06 -0.11 -0.66 -0.04 7.75 6.87 1wvhA1 TYR 1670 H -0.49 0.79 0.22 -0.55 8.29 8.26 1wvhA1 TYR 1670 HA -0.23 0.24 0.91 -0.75 4.56 4.73 1wvhA1 TYR 1670 HB2 -0.28 -0.07 0.19 -0.04 3.06 2.86 1wvhA1 TYR 1670 HB3 -0.06 0.04 0.01 -0.04 2.98 2.93 1wvhA1 TYR 1670 HD2 -0.03 0.16 -0.10 -0.04 7.15 7.14 1wvhA1 TYR 1670 HE2 -0.15 -0.03 -0.15 -0.04 6.85 6.48 1wvhA1 PRO 1671 HA -0.06 0.32 0.59 -0.51 4.44 4.78 1wvhA1 PRO 1671 HB2 -0.01 -0.07 0.10 -0.04 2.28 2.25 1wvhA1 PRO 1671 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1wvhA1 PRO 1671 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1wvhA1 PRO 1671 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 1wvhA1 PRO 1671 HD2 -0.05 0.13 0.23 -0.04 3.68 3.95 1wvhA1 PRO 1671 HD3 -0.23 0.32 0.11 -0.04 3.65 3.80 1wvhA1 LEU 1672 H -0.01 0.51 0.15 -0.55 8.37 8.47 1wvhA1 LEU 1672 HA -0.07 0.03 0.41 -0.75 4.35 3.96 1wvhA1 LEU 1672 HB2 -0.03 -0.02 -0.28 -0.04 1.64 1.28 1wvhA1 LEU 1672 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1wvhA1 LEU 1672 HG -0.06 -0.02 0.10 -0.04 1.64 1.61 1wvhA1 LEU 1672 HD13 -0.05 0.07 0.01 -0.04 0.93 0.92 1wvhA1 LEU 1672 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1wvhA1 ASN 1673 H -0.00 0.03 -0.20 -0.55 8.53 7.81 1wvhA1 ASN 1673 HA -0.00 0.19 0.39 -0.75 4.76 4.58 1wvhA1 ASN 1673 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 1wvhA1 ASN 1673 HB3 0.00 -0.03 0.10 -0.04 2.79 2.82 1wvhA1 ASN 1673 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.89 1wvhA1 ASN 1673 HD22 0.01 0.01 -0.07 -0.04 7.74 7.66 1wvhA1 THR 1674 H 0.01 0.53 -0.40 -0.55 8.28 7.87 1wvhA1 THR 1674 HA 0.04 0.15 0.72 -0.75 4.39 4.55 1wvhA1 THR 1674 HB 0.09 -0.50 0.20 -0.04 4.32 4.07 1wvhA1 THR 1674 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21 1wvhA1 VAL 1675 H 0.01 0.42 -0.11 -0.55 8.24 8.01 1wvhA1 VAL 1675 HA 0.13 0.11 0.77 -0.75 4.13 4.38 1wvhA1 VAL 1675 HB -0.06 0.16 0.17 -0.04 2.12 2.35 1wvhA1 VAL 1675 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.71 1wvhA1 VAL 1675 HG23 -0.17 -0.00 -0.06 -0.04 0.95 0.68 1wvhA1 THR 1676 H 0.14 0.49 0.38 -0.55 8.28 8.74 1wvhA1 THR 1676 HA 0.08 0.31 0.96 -0.75 4.39 5.00 1wvhA1 THR 1676 HB 0.09 -0.05 0.09 -0.04 4.32 4.42 1wvhA1 THR 1676 HG23 0.06 0.05 -0.14 -0.04 1.22 1.15 1wvhA1 PHE 1677 H 0.22 0.29 0.25 -0.55 8.34 8.54 1wvhA1 PHE 1677 HA 0.05 0.19 0.53 -0.75 4.62 4.64 1wvhA1 PHE 1677 HB2 0.05 0.09 -0.21 -0.04 3.15 3.04 1wvhA1 PHE 1677 HB3 0.07 -0.11 -0.04 -0.04 3.06 2.95 1wvhA1 PHE 1677 HD2 0.05 0.10 -0.09 -0.04 7.28 7.30 1wvhA1 PHE 1677 HE2 0.03 0.02 -0.12 -0.04 7.38 7.28 1wvhA1 PHE 1677 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1wvhA1 CYS 1678 H -1.03 0.30 0.12 -0.55 8.50 7.35 1wvhA1 CYS 1678 HA 0.04 0.26 0.81 -0.75 4.58 4.93 1wvhA1 CYS 1678 HB2 0.05 0.05 -0.11 -0.04 2.97 2.92 1wvhA1 CYS 1678 HB3 -0.12 -0.00 -0.01 -0.04 2.97 2.80 1wvhA1 ASP 1679 H 0.06 0.54 0.31 -0.55 8.40 8.76 1wvhA1 ASP 1679 HA -0.07 0.06 0.48 -0.75 4.63 4.35 1wvhA1 ASP 1679 HB2 -0.39 -0.00 -0.39 -0.04 2.71 1.88 1wvhA1 ASP 1679 HB3 0.17 0.08 -0.08 -0.04 2.70 2.83 1wvhA1 LEU 1680 H 0.05 0.11 0.13 -0.55 8.37 8.11 1wvhA1 LEU 1680 HA 0.17 0.13 0.72 -0.75 4.35 4.62 1wvhA1 LEU 1680 HB2 0.06 0.03 -0.03 -0.04 1.64 1.67 1wvhA1 LEU 1680 HB3 0.08 0.07 0.14 -0.04 1.64 1.88 1wvhA1 LEU 1680 HG 0.00 -0.05 0.03 -0.04 1.64 1.58 1wvhA1 LEU 1680 HD13 0.01 0.01 0.00 -0.04 0.93 0.90 1wvhA1 LEU 1680 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 1wvhA1 ASP 1681 H 0.11 0.44 0.21 -0.55 8.40 8.61 1wvhA1 ASP 1681 HA 0.08 0.11 0.39 -0.75 4.63 4.46 1wvhA1 ASP 1681 HB2 0.06 0.10 0.05 -0.04 2.71 2.88 1wvhA1 ASP 1681 HB3 0.07 0.00 0.20 -0.04 2.70 2.94 1wvhA1 PRO 1682 HA 0.06 0.10 0.40 -0.51 4.44 4.49 1wvhA1 PRO 1682 HB2 0.04 0.01 0.02 -0.04 2.28 2.30 1wvhA1 PRO 1682 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1wvhA1 PRO 1682 HG2 0.06 0.10 0.08 -0.04 2.03 2.23 1wvhA1 PRO 1682 HG3 0.10 0.06 0.10 -0.04 2.03 2.25 1wvhA1 PRO 1682 HD2 0.06 0.02 0.17 -0.04 3.68 3.88 1wvhA1 PRO 1682 HD3 0.10 0.25 0.23 -0.04 3.65 4.19 1wvhA1 GLN 1683 H 0.04 0.05 -0.33 -0.55 8.47 7.68 1wvhA1 GLN 1683 HA 0.03 0.22 0.66 -0.75 4.36 4.52 1wvhA1 GLN 1683 HB2 0.03 -0.04 0.00 -0.04 2.15 2.10 1wvhA1 GLN 1683 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1wvhA1 GLN 1683 HG2 0.02 0.06 -0.10 -0.04 2.40 2.34 1wvhA1 GLN 1683 HG3 0.02 -0.08 -0.10 -0.04 2.39 2.19 1wvhA1 GLN 1683 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1wvhA1 GLN 1683 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1wvhA1 GLU 1684 H 0.04 0.44 -0.48 -0.55 8.60 8.06 1wvhA1 GLU 1684 HA 0.05 0.02 0.30 -0.75 4.29 3.91 1wvhA1 GLU 1684 HB2 0.03 0.12 -0.15 -0.04 2.09 2.05 1wvhA1 GLU 1684 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 1wvhA1 GLU 1684 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1wvhA1 GLU 1684 HG3 0.03 0.09 -0.25 -0.04 2.34 2.17 1wvhA1 ARG 1685 H 0.05 -0.07 -0.25 -0.55 8.46 7.64 1wvhA1 ARG 1685 HA 0.04 0.16 0.62 -0.75 4.34 4.40 1wvhA1 ARG 1685 HB2 0.05 -0.09 -0.03 -0.04 1.90 1.79 1wvhA1 ARG 1685 HB3 0.05 0.10 0.01 -0.04 1.80 1.91 1wvhA1 ARG 1685 HG2 0.02 0.04 -0.03 -0.04 1.67 1.67 1wvhA1 ARG 1685 HG3 0.03 0.08 -0.21 -0.04 1.67 1.53 1wvhA1 ARG 1685 HD2 0.03 0.06 -0.08 -0.04 3.22 3.19 1wvhA1 ARG 1685 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 1wvhA1 LYS 1686 H 0.04 0.16 0.15 -0.55 8.42 8.23 1wvhA1 LYS 1686 HA 0.12 0.21 1.09 -0.75 4.32 4.98 1wvhA1 LYS 1686 HB2 0.04 -0.02 -0.04 -0.04 1.87 1.81 1wvhA1 LYS 1686 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 1wvhA1 LYS 1686 HG2 0.07 -0.02 -0.35 -0.04 1.46 1.11 1wvhA1 LYS 1686 HG3 0.04 0.06 -0.19 -0.04 1.46 1.33 1wvhA1 LYS 1686 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.53 1wvhA1 LYS 1686 HD3 0.05 -0.02 -0.37 -0.04 1.68 1.30 1wvhA1 LYS 1686 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1wvhA1 LYS 1686 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1wvhA1 TRP 1687 H 0.26 0.61 0.28 -0.55 7.97 8.57 1wvhA1 TRP 1687 HA -0.02 0.17 0.74 -0.75 4.62 4.76 1wvhA1 TRP 1687 HB2 -0.03 0.01 -0.05 -0.04 3.23 3.11 1wvhA1 TRP 1687 HB3 -0.01 -0.00 0.11 -0.04 3.23 3.29 1wvhA1 TRP 1687 HD1 -0.01 -0.03 -0.21 -0.04 7.22 6.94 1wvhA1 TRP 1687 HE1 -0.02 -0.11 -0.10 -0.04 10.20 9.94 1wvhA1 TRP 1687 HE3 -0.06 -0.02 -0.10 -0.04 7.59 7.37 1wvhA1 TRP 1687 HZ2 -0.04 -0.06 -0.01 -0.04 7.44 7.30 1wvhA1 TRP 1687 HZ3 -0.06 0.09 -0.11 -0.04 7.13 7.01 1wvhA1 TRP 1687 HH2 -0.05 0.18 -0.02 -0.04 7.19 7.26 1wvhA1 THR 1688 H -0.62 0.27 0.03 -0.55 8.28 7.41 1wvhA1 THR 1688 HA -0.19 0.14 0.65 -0.75 4.39 4.24 1wvhA1 THR 1688 HB -0.21 0.06 -0.02 -0.04 4.32 4.10 1wvhA1 THR 1688 HG23 -0.13 -0.00 -0.09 -0.04 1.22 0.96 1wvhA1 LYS 1689 H -0.12 0.29 -0.11 -0.55 8.42 7.93 1wvhA1 LYS 1689 HA -0.04 0.01 0.22 -0.75 4.32 3.75 1wvhA1 LYS 1689 HB2 0.08 -0.09 -0.21 -0.04 1.87 1.61 1wvhA1 LYS 1689 HB3 0.27 0.01 -0.13 -0.04 1.79 1.90 1wvhA1 LYS 1689 HG2 0.24 -0.02 -0.09 -0.04 1.46 1.55 1wvhA1 LYS 1689 HG3 0.53 -0.03 -0.08 -0.04 1.46 1.84 1wvhA1 LYS 1689 HD2 0.06 0.06 0.08 -0.04 1.69 1.86 1wvhA1 LYS 1689 HD3 0.07 -0.10 -0.14 -0.04 1.68 1.46 1wvhA1 LYS 1689 HE2 0.17 -0.10 -0.05 -0.04 2.99 2.97 1wvhA1 LYS 1689 HE3 0.08 0.32 -0.15 -0.04 2.99 3.21 1wvhA1 THR 1690 H 0.09 0.13 0.10 -0.55 8.28 8.05 1wvhA1 THR 1690 HA -0.09 0.07 0.45 -0.75 4.39 4.07 1wvhA1 THR 1690 HB 0.02 -0.00 0.13 -0.04 4.32 4.42 1wvhA1 THR 1690 HG23 0.03 0.02 0.10 -0.04 1.22 1.33 1wvhA1 ASP 1691 H -0.05 0.47 0.21 -0.55 8.40 8.48 1wvhA1 ASP 1691 HA 0.01 0.01 0.34 -0.75 4.63 4.23 1wvhA1 ASP 1691 HB2 0.06 0.21 -0.62 -0.04 2.71 2.32 1wvhA1 ASP 1691 HB3 0.03 -0.05 -0.19 -0.04 2.70 2.46 1wvhA1 GLY 1692 H 0.01 0.10 -0.11 -0.55 8.43 7.90 1wvhA1 GLY 1692 HA2 -0.02 0.18 0.70 -0.51 4.01 4.36 1wvhA1 GLY 1692 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 1wvhA1 SER 1693 H 0.01 0.12 0.13 -0.55 8.46 8.17 1wvhA1 SER 1693 HA 0.01 -0.01 0.32 -0.75 4.49 4.06 1wvhA1 SER 1693 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 1wvhA1 SER 1693 HB3 0.03 -0.07 0.09 -0.04 3.93 3.94 1wvhA1 GLY 1694 H -0.00 0.01 -0.69 -0.55 8.43 7.20 1wvhA1 GLY 1694 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 1wvhA1 GLY 1694 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1wvhA1 PRO 1695 HA 0.02 0.27 0.54 -0.51 4.44 4.76 1wvhA1 PRO 1695 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.24 1wvhA1 PRO 1695 HB3 0.02 -0.02 -0.06 -0.04 2.02 1.92 1wvhA1 PRO 1695 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1wvhA1 PRO 1695 HG3 -0.03 0.04 0.00 -0.04 2.03 2.01 1wvhA1 PRO 1695 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1wvhA1 PRO 1695 HD3 -0.01 0.05 0.21 -0.04 3.65 3.86 1wvhA1 ALA 1696 H 0.14 0.47 0.36 -0.55 8.40 8.82 1wvhA1 ALA 1696 HA 0.09 0.13 0.92 -0.75 4.34 4.73 1wvhA1 ALA 1696 HB3 0.17 0.04 0.08 -0.04 1.41 1.66 1wvhA1 LYS 1697 H 0.09 0.10 0.18 -0.55 8.42 8.24 1wvhA1 LYS 1697 HA 0.10 0.15 0.53 -0.75 4.32 4.34 1wvhA1 LYS 1697 HB2 0.08 -0.14 0.20 -0.04 1.87 1.97 1wvhA1 LYS 1697 HB3 0.10 0.05 0.03 -0.04 1.79 1.93 1wvhA1 LYS 1697 HG2 0.06 0.11 0.03 -0.04 1.46 1.61 1wvhA1 LYS 1697 HG3 0.05 0.03 0.06 -0.04 1.46 1.56 1wvhA1 LYS 1697 HD2 0.03 -0.15 0.06 -0.04 1.69 1.59 1wvhA1 LYS 1697 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 1wvhA1 LYS 1697 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1wvhA1 LYS 1697 HE3 0.03 0.08 0.01 -0.04 2.99 3.06 1wvhA1 LEU 1698 H 0.11 0.26 0.32 -0.55 8.37 8.52 1wvhA1 LEU 1698 HA 0.07 0.34 1.09 -0.75 4.35 5.10 1wvhA1 LEU 1698 HB2 0.08 0.01 0.17 -0.04 1.64 1.86 1wvhA1 LEU 1698 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 1wvhA1 LEU 1698 HG 0.15 -0.03 -0.07 -0.04 1.64 1.65 1wvhA1 LEU 1698 HD13 0.14 0.04 -0.29 -0.04 0.93 0.77 1wvhA1 LEU 1698 HD23 -0.08 0.04 -0.12 -0.04 0.89 0.68 1wvhA1 PHE 1699 H -0.12 0.72 0.41 -0.55 8.34 8.81 1wvhA1 PHE 1699 HA 0.05 0.09 0.69 -0.75 4.62 4.70 1wvhA1 PHE 1699 HB2 0.02 0.07 -0.08 -0.04 3.15 3.12 1wvhA1 PHE 1699 HB3 0.01 -0.08 -0.23 -0.04 3.06 2.72 1wvhA1 PHE 1699 HD2 0.02 0.02 -0.25 -0.04 7.28 7.03 1wvhA1 PHE 1699 HE2 -0.31 0.01 -0.29 -0.04 7.38 6.75 1wvhA1 PHE 1699 HZ -0.66 0.03 -0.21 -0.04 7.32 6.44 1wvhA1 GLY 1700 H 0.26 0.57 0.32 -0.55 8.43 9.04 1wvhA1 GLY 1700 HA2 0.21 0.13 0.61 -0.51 4.01 4.44 1wvhA1 GLY 1700 HA3 0.05 0.04 0.44 -0.51 4.01 4.03 1wvhA1 PHE 1701 H -0.04 0.52 0.37 -0.55 8.34 8.65 1wvhA1 PHE 1701 HA 0.11 0.18 0.90 -0.75 4.62 5.06 1wvhA1 PHE 1701 HB2 0.08 0.15 0.20 -0.04 3.15 3.54 1wvhA1 PHE 1701 HB3 0.15 -0.04 -0.02 -0.04 3.06 3.11 1wvhA1 PHE 1701 HD2 0.16 0.03 -0.28 -0.04 7.28 7.14 1wvhA1 PHE 1701 HE2 -0.25 -0.00 -0.15 -0.04 7.38 6.95 1wvhA1 PHE 1701 HZ -0.98 -0.00 -0.13 -0.04 7.32 6.17 1wvhA1 VAL 1702 H 0.31 0.62 0.34 -0.55 8.24 8.97 1wvhA1 VAL 1702 HA 0.03 0.27 0.97 -0.75 4.13 4.65 1wvhA1 VAL 1702 HB 0.22 -0.11 0.14 -0.04 2.12 2.33 1wvhA1 VAL 1702 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 1wvhA1 VAL 1702 HG23 0.16 -0.03 -0.21 -0.04 0.95 0.82 1wvhA1 ALA 1703 H 0.06 0.69 0.38 -0.55 8.40 8.99 1wvhA1 ALA 1703 HA 0.17 0.37 1.08 -0.75 4.34 5.21 1wvhA1 ALA 1703 HB3 0.30 -0.01 -0.05 -0.04 1.41 1.61 1wvhA1 ARG 1704 H 0.09 0.67 0.34 -0.55 8.46 9.01 1wvhA1 ARG 1704 HA 0.05 0.20 0.60 -0.75 4.34 4.44 1wvhA1 ARG 1704 HB2 0.05 -0.10 0.15 -0.04 1.90 1.96 1wvhA1 ARG 1704 HB3 0.04 0.05 0.02 -0.04 1.80 1.87 1wvhA1 ARG 1704 HG2 0.04 0.05 0.01 -0.04 1.67 1.73 1wvhA1 ARG 1704 HG3 0.06 -0.02 0.07 -0.04 1.67 1.74 1wvhA1 ARG 1704 HD2 0.04 0.05 0.10 -0.04 3.22 3.37 1wvhA1 ARG 1704 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 1wvhA1 LYS 1705 H 0.10 0.11 -0.04 -0.55 8.42 8.04 1wvhA1 LYS 1705 HA 0.07 0.27 1.05 -0.75 4.32 4.96 1wvhA1 LYS 1705 HB2 0.05 0.04 -0.51 -0.04 1.87 1.41 1wvhA1 LYS 1705 HB3 0.06 -0.04 0.11 -0.04 1.79 1.89 1wvhA1 LYS 1705 HG2 0.02 -0.02 0.21 -0.04 1.46 1.62 1wvhA1 LYS 1705 HG3 0.04 -0.00 0.19 -0.04 1.46 1.64 1wvhA1 LYS 1705 HD2 0.04 0.04 -5.29 -0.04 1.69 -3.57 1wvhA1 LYS 1705 HD3 0.03 0.05 2.01 -0.04 1.68 3.73 1wvhA1 LYS 1705 HE2 0.01 -0.04 0.04 -0.04 2.99 2.95 1wvhA1 LYS 1705 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 1wvhA1 GLY 1707 HA2 0.01 -0.06 0.18 -0.51 4.01 3.64 1wvhA1 GLY 1707 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 1wvhA1 SER 1708 H 0.02 0.12 0.14 -0.55 8.46 8.19 1wvhA1 SER 1708 HA 0.01 0.13 0.67 -0.75 4.49 4.55 1wvhA1 SER 1708 HB2 0.01 -0.11 0.19 -0.04 3.95 3.99 1wvhA1 SER 1708 HB3 0.01 0.08 -0.09 -0.04 3.93 3.89 1wvhA1 THR 1709 H 0.01 0.07 0.09 -0.55 8.28 7.90 1wvhA1 THR 1709 HA 0.01 0.05 0.40 -0.75 4.39 4.10 1wvhA1 THR 1709 HB 0.01 0.05 -0.01 -0.04 4.32 4.33 1wvhA1 THR 1709 HG23 0.01 0.00 0.02 -0.04 1.22 1.22 1wvhA1 THR 1710 H 0.01 0.10 0.28 -0.55 8.28 8.11 1wvhA1 THR 1710 HA 0.01 0.19 0.84 -0.75 4.39 4.68 1wvhA1 THR 1710 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 1wvhA1 THR 1710 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1wvhA1 ASP 1711 H 0.01 0.44 -0.22 -0.55 8.40 8.08 1wvhA1 ASP 1711 HA 0.00 0.13 0.64 -0.75 4.63 4.65 1wvhA1 ASP 1711 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 1wvhA1 ASP 1711 HB3 0.00 -0.00 -0.03 -0.04 2.70 2.63 1wvhA1 ASN 1712 H -0.01 0.38 0.32 -0.55 8.53 8.68 1wvhA1 ASN 1712 HA 0.02 0.35 1.06 -0.75 4.76 5.43 1wvhA1 ASN 1712 HB2 -0.01 0.07 -0.06 -0.04 2.88 2.84 1wvhA1 ASN 1712 HB3 0.01 -0.13 -0.06 -0.04 2.79 2.57 1wvhA1 ASN 1712 HD21 0.01 -0.06 -0.21 -0.04 7.03 6.72 1wvhA1 ASN 1712 HD22 -0.00 0.19 -0.26 -0.04 7.74 7.63 1wvhA1 VAL 1713 H -0.01 0.66 0.35 -0.55 8.24 8.68 1wvhA1 VAL 1713 HA -0.12 0.17 1.04 -0.75 4.13 4.46 1wvhA1 VAL 1713 HB -0.07 -0.02 0.03 -0.04 2.12 2.02 1wvhA1 VAL 1713 HG13 -0.42 -0.01 -0.26 -0.04 0.97 0.24 1wvhA1 VAL 1713 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.70 1wvhA1 CYS 1714 H -0.24 0.67 0.30 -0.55 8.50 8.68 1wvhA1 CYS 1714 HA -0.25 0.30 1.13 -0.75 4.58 5.02 1wvhA1 CYS 1714 HB2 -0.09 -0.03 -0.16 -0.04 2.97 2.65 1wvhA1 CYS 1714 HB3 -0.15 -0.02 0.07 -0.04 2.97 2.83 1wvhA1 HIS 1715 H -0.49 0.68 0.33 -0.55 8.41 8.38 1wvhA1 HIS 1715 HA -0.29 0.19 1.01 -0.75 4.63 4.78 1wvhA1 HIS 1715 HB2 -1.30 -0.03 0.15 -0.04 3.26 2.03 1wvhA1 HIS 1715 HB3 -0.34 0.02 -0.01 -0.04 3.20 2.83 1wvhA1 HIS 1715 HD2 -0.94 0.04 -0.11 -0.04 6.97 5.91 1wvhA1 HIS 1715 HE1 0.02 0.00 -0.13 -0.04 7.75 7.60 1wvhA1 LEU 1716 H -0.48 0.79 0.40 -0.55 8.37 8.54 1wvhA1 LEU 1716 HA -0.26 0.22 1.08 -0.75 4.35 4.64 1wvhA1 LEU 1716 HB2 -0.47 -0.03 0.09 -0.04 1.64 1.19 1wvhA1 LEU 1716 HB3 -0.35 0.04 -0.04 -0.04 1.64 1.25 1wvhA1 LEU 1716 HG -0.22 -0.01 -0.32 -0.04 1.64 1.05 1wvhA1 LEU 1716 HD13 -0.15 -0.03 -0.39 -0.04 0.93 0.31 1wvhA1 LEU 1716 HD23 -0.09 0.01 -0.23 -0.04 0.89 0.53 1wvhA1 PHE 1717 H -0.36 0.79 0.50 -0.55 8.34 8.71 1wvhA1 PHE 1717 HA -0.38 0.19 1.04 -0.75 4.62 4.71 1wvhA1 PHE 1717 HB2 -1.66 -0.06 -0.09 -0.04 3.15 1.30 1wvhA1 PHE 1717 HB3 -0.34 0.04 0.01 -0.04 3.06 2.73 1wvhA1 PHE 1717 HD2 -0.09 0.06 -0.23 -0.04 7.28 6.98 1wvhA1 PHE 1717 HE2 0.20 0.02 -0.19 -0.04 7.38 7.36 1wvhA1 PHE 1717 HZ 0.30 -0.00 -0.18 -0.04 7.32 7.39 1wvhA1 ALA 1718 H -0.05 0.56 0.34 -0.55 8.40 8.70 1wvhA1 ALA 1718 HA 0.07 0.31 1.01 -0.75 4.34 4.97 1wvhA1 ALA 1718 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 1wvhA1 GLU 1719 H 0.21 0.42 0.23 -0.55 8.60 8.90 1wvhA1 GLU 1719 HA 0.16 0.06 0.54 -0.75 4.29 4.30 1wvhA1 GLU 1719 HB2 0.04 0.08 0.11 -0.04 2.09 2.28 1wvhA1 GLU 1719 HB3 0.08 -0.13 0.20 -0.04 1.99 2.10 1wvhA1 GLU 1719 HG2 0.11 0.07 0.25 -0.04 2.34 2.73 1wvhA1 GLU 1719 HG3 0.07 0.13 -0.07 -0.04 2.34 2.43 1wvhA1 LEU 1720 H 0.06 0.04 0.30 -0.55 8.37 8.23 1wvhA1 LEU 1720 HA 0.07 0.21 0.83 -0.75 4.35 4.71 1wvhA1 LEU 1720 HB2 0.09 -0.01 -0.21 -0.04 1.64 1.46 1wvhA1 LEU 1720 HB3 0.07 0.14 -0.04 -0.04 1.64 1.76 1wvhA1 LEU 1720 HG 0.06 -0.01 -0.14 -0.04 1.64 1.51 1wvhA1 LEU 1720 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 1wvhA1 LEU 1720 HD23 0.08 -0.01 -0.23 -0.04 0.89 0.68 1wvhA1 ASP 1721 H 0.03 0.07 0.24 -0.55 8.40 8.19 1wvhA1 ASP 1721 HA 0.02 0.27 0.85 -0.75 4.63 5.02 1wvhA1 ASP 1721 HB2 0.02 0.09 0.11 -0.04 2.71 2.88 1wvhA1 ASP 1721 HB3 -0.00 -0.03 0.20 -0.04 2.70 2.83 1wvhA1 PRO 1722 HA 0.00 0.07 0.37 -0.51 4.44 4.38 1wvhA1 PRO 1722 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1wvhA1 PRO 1722 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1wvhA1 PRO 1722 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1wvhA1 PRO 1722 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1wvhA1 PRO 1722 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 1wvhA1 PRO 1722 HD3 0.02 0.25 0.20 -0.04 3.65 4.07 1wvhA1 ASP 1723 H -0.01 0.08 -0.33 -0.55 8.40 7.59 1wvhA1 ASP 1723 HA -0.02 0.18 0.67 -0.75 4.63 4.70 1wvhA1 ASP 1723 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.66 1wvhA1 ASP 1723 HB3 -0.03 0.03 0.13 -0.04 2.70 2.79 1wvhA1 GLN 1724 H -0.03 0.41 -0.49 -0.55 8.47 7.82 1wvhA1 GLN 1724 HA -0.08 0.18 0.75 -0.75 4.36 4.46 1wvhA1 GLN 1724 HB2 -0.04 -0.06 0.23 -0.04 2.15 2.23 1wvhA1 GLN 1724 HB3 -0.09 -0.01 0.14 -0.04 2.02 2.02 1wvhA1 GLN 1724 HG2 -0.07 0.13 -0.06 -0.04 2.40 2.35 1wvhA1 GLN 1724 HG3 -0.04 -0.13 -0.41 -0.04 2.39 1.77 1wvhA1 GLN 1724 HE21 -0.02 0.04 0.11 -0.04 6.97 7.06 1wvhA1 GLN 1724 HE22 -0.04 0.04 0.01 -0.04 7.69 7.66 1wvhA1 PRO 1725 HA -0.05 0.08 0.49 -0.51 4.44 4.44 1wvhA1 PRO 1725 HB2 -0.05 -0.13 0.05 -0.04 2.28 2.10 1wvhA1 PRO 1725 HB3 -0.03 0.17 0.11 -0.04 2.02 2.23 1wvhA1 PRO 1725 HG2 -0.08 -0.21 0.02 -0.04 2.03 1.72 1wvhA1 PRO 1725 HG3 -0.04 0.13 0.03 -0.04 2.03 2.11 1wvhA1 PRO 1725 HD2 -0.07 0.19 -0.12 -0.04 3.68 3.63 1wvhA1 PRO 1725 HD3 -0.04 0.32 -0.25 -0.04 3.65 3.64 1wvhA1 ALA 1726 H -0.07 0.17 0.18 -0.55 8.40 8.14 1wvhA1 ALA 1726 HA -0.61 0.12 0.32 -0.75 4.34 3.41 1wvhA1 ALA 1726 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.37 1wvhA1 ALA 1727 H -0.10 0.12 -0.17 -0.55 8.40 7.70 1wvhA1 ALA 1727 HA -0.11 0.06 0.34 -0.75 4.34 3.87 1wvhA1 ALA 1727 HB3 -0.05 0.03 0.03 -0.04 1.41 1.39 1wvhA1 ALA 1728 H -0.13 0.20 -0.39 -0.55 8.40 7.53 1wvhA1 ALA 1728 HA -0.06 0.07 0.43 -0.75 4.34 4.02 1wvhA1 ALA 1728 HB3 -0.09 0.05 0.01 -0.04 1.41 1.34 1wvhA1 ILE 1729 H -0.28 0.42 -0.19 -0.55 8.25 7.65 1wvhA1 ILE 1729 HA -0.14 0.07 0.36 -0.75 4.18 3.71 1wvhA1 ILE 1729 HB -0.85 0.05 0.03 -0.04 1.89 1.07 1wvhA1 ILE 1729 HG12 -0.41 0.00 -0.16 -0.04 1.49 0.88 1wvhA1 ILE 1729 HG13 -0.30 -0.01 -0.09 -0.04 1.21 0.76 1wvhA1 ILE 1729 HG23 -0.55 -0.00 -0.19 -0.04 0.93 0.14 1wvhA1 ILE 1729 HD13 -0.19 0.17 -0.21 -0.04 0.88 0.61 1wvhA1 VAL 1730 H -0.34 0.59 -0.17 -0.55 8.24 7.77 1wvhA1 VAL 1730 HA -0.12 0.02 0.28 -0.75 4.13 3.56 1wvhA1 VAL 1730 HB -0.14 0.07 0.07 -0.04 2.12 2.07 1wvhA1 VAL 1730 HG13 -0.09 0.00 -0.21 -0.04 0.97 0.62 1wvhA1 VAL 1730 HG23 -0.15 -0.01 -0.19 -0.04 0.95 0.55 1wvhA1 ASN 1731 H -0.08 0.48 -0.26 -0.55 8.53 8.13 1wvhA1 ASN 1731 HA -0.05 0.02 0.41 -0.75 4.76 4.39 1wvhA1 ASN 1731 HB2 -0.03 0.00 0.12 -0.04 2.88 2.92 1wvhA1 ASN 1731 HB3 -0.01 0.08 0.16 -0.04 2.79 2.98 1wvhA1 ASN 1731 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.98 1wvhA1 ASN 1731 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1wvhA1 PHE 1732 H 0.09 0.52 -0.23 -0.55 8.34 8.17 1wvhA1 PHE 1732 HA -0.05 0.02 0.42 -0.75 4.62 4.26 1wvhA1 PHE 1732 HB2 -0.07 0.05 0.10 -0.04 3.15 3.19 1wvhA1 PHE 1732 HB3 -0.06 0.06 0.09 -0.04 3.06 3.11 1wvhA1 PHE 1732 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.14 1wvhA1 PHE 1732 HE2 -0.02 0.06 -0.03 -0.04 7.38 7.35 1wvhA1 PHE 1732 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1wvhA1 VAL 1733 H 0.04 0.59 -0.09 -0.55 8.24 8.23 1wvhA1 VAL 1733 HA -0.14 0.03 0.36 -0.75 4.13 3.63 1wvhA1 VAL 1733 HB -0.02 0.07 0.07 -0.04 2.12 2.20 1wvhA1 VAL 1733 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.63 1wvhA1 VAL 1733 HG23 0.16 0.03 -0.05 -0.04 0.95 1.04 1wvhA1 SER 1734 H -0.09 0.56 -0.30 -0.55 8.46 8.09 1wvhA1 SER 1734 HA -0.10 -0.01 0.36 -0.75 4.49 3.98 1wvhA1 SER 1734 HB2 -0.07 0.09 0.16 -0.04 3.95 4.08 1wvhA1 SER 1734 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.80 1wvhA1 ARG 1735 H -0.13 0.55 -0.11 -0.55 8.46 8.22 1wvhA1 ARG 1735 HA -0.08 0.02 0.42 -0.75 4.34 3.94 1wvhA1 ARG 1735 HB2 -0.15 0.10 0.17 -0.04 1.90 1.98 1wvhA1 ARG 1735 HB3 -0.11 -0.05 -0.00 -0.04 1.80 1.60 1wvhA1 ARG 1735 HG2 -0.04 0.06 0.08 -0.04 1.67 1.72 1wvhA1 ARG 1735 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.56 1wvhA1 ARG 1735 HD2 -0.05 0.02 0.07 -0.04 3.22 3.22 1wvhA1 ARG 1735 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1wvhA1 VAL 1736 H -0.32 0.45 -0.20 -0.55 8.24 7.62 1wvhA1 VAL 1736 HA -0.19 0.08 0.63 -0.75 4.13 3.89 1wvhA1 VAL 1736 HB -0.45 0.07 0.07 -0.04 2.12 1.76 1wvhA1 VAL 1736 HG13 -0.18 -0.02 -0.20 -0.04 0.97 0.54 1wvhA1 VAL 1736 HG23 -0.80 -0.01 -0.04 -0.04 0.95 0.06 1wvhA1 MET 1737 H -0.15 0.58 0.00 -0.55 8.47 8.34 1wvhA1 MET 1737 HA -0.08 0.22 1.04 -0.75 4.52 4.94 1wvhA1 MET 1737 HB2 -0.11 0.06 -0.01 -0.04 2.15 2.05 1wvhA1 MET 1737 HB3 -0.09 0.02 0.09 -0.04 2.03 2.02 1wvhA1 MET 1737 HG2 -0.10 0.04 -0.13 -0.04 2.63 2.39 1wvhA1 MET 1737 HG3 -0.15 -0.05 -0.11 -0.04 2.56 2.20 1wvhA1 MET 1737 HE3 -0.15 -0.00 0.01 -0.04 2.10 1.92 1wvhA1 LEU 1738 H -0.08 0.40 -0.04 -0.55 8.37 8.11 1wvhA1 LEU 1738 HA -0.01 0.29 0.85 -0.75 4.35 4.71 1wvhA1 LEU 1738 HB2 -0.05 0.03 0.12 -0.04 1.64 1.71 1wvhA1 LEU 1738 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1wvhA1 LEU 1738 HG -0.06 -0.00 -0.39 -0.04 1.64 1.14 1wvhA1 LEU 1738 HD13 -0.10 -0.04 -0.18 -0.04 0.93 0.57 1wvhA1 LEU 1738 HD23 0.02 0.07 -0.37 -0.04 0.89 0.56