============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 79.185 15.220 3.173 -99.200 -91.000 TYR 32 0.840 88.613 19.596 -2.122 -99.200 -91.000 PHE 35 1.000 82.707 16.347 -1.675 -99.200 -91.000 PHE 39 1.000 78.319 19.332 -1.151 -99.200 -91.000 TYR 65 0.840 76.685 24.138 1.281 -99.200 -91.000 TYR 69 0.840 83.510 24.556 -0.897 -99.200 -91.000 HIS 74 0.900 93.470 28.503 5.537 -99.200 -91.000 TYR 81 0.840 86.805 12.941 -0.241 -99.200 -91.000 PHE 84 1.000 83.572 20.002 1.581 -99.200 -91.000 HIS 87 0.900 87.110 20.398 9.911 -99.200 -91.000 PHE 88 1.000 78.450 19.299 4.082 -99.200 -91.000 HIS 102 0.900 84.882 12.565 16.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nlxG1 ALA 1604 HA 0.00 0.10 0.23 -0.75 4.34 3.92 1nlxG1 ALA 1604 HB3 0.00 0.01 0.16 -0.04 1.41 1.55 1nlxG1 THR 1605 H 0.00 0.19 0.16 -0.55 8.28 8.09 1nlxG1 THR 1605 HA 0.00 0.13 0.59 -0.75 4.39 4.36 1nlxG1 THR 1605 HB 0.00 0.02 0.03 -0.04 4.32 4.33 1nlxG1 THR 1605 HG23 -0.00 0.02 0.08 -0.04 1.22 1.28 1nlxG1 THR 1606 H 0.01 0.14 -0.17 -0.55 8.28 7.70 1nlxG1 THR 1606 HA 0.01 0.10 0.45 -0.75 4.39 4.20 1nlxG1 THR 1606 HB 0.01 0.09 0.01 -0.04 4.32 4.39 1nlxG1 THR 1606 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1nlxG1 GLU 1607 H 0.01 0.28 -0.26 -0.55 8.60 8.08 1nlxG1 GLU 1607 HA 0.01 0.02 0.33 -0.75 4.29 3.90 1nlxG1 GLU 1607 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1nlxG1 GLU 1607 HB3 0.01 0.11 -0.01 -0.04 1.99 2.06 1nlxG1 GLU 1607 HG2 0.01 0.17 0.06 -0.04 2.34 2.54 1nlxG1 GLU 1607 HG3 0.01 -0.09 -0.16 -0.04 2.34 2.06 1nlxG1 GLU 1608 H 0.01 0.20 -0.39 -0.55 8.60 7.87 1nlxG1 GLU 1608 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1nlxG1 GLU 1608 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1nlxG1 GLU 1608 HB3 0.00 0.13 0.08 -0.04 1.99 2.17 1nlxG1 GLU 1608 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 1nlxG1 GLU 1608 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 1nlxG1 GLN 1609 H 0.01 0.39 -0.17 -0.55 8.47 8.15 1nlxG1 GLN 1609 HA 0.01 0.06 0.39 -0.75 4.36 4.06 1nlxG1 GLN 1609 HB2 0.01 0.10 0.22 -0.04 2.15 2.44 1nlxG1 GLN 1609 HB3 0.01 -0.04 -0.00 -0.04 2.02 1.94 1nlxG1 GLN 1609 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 1nlxG1 GLN 1609 HG3 0.00 0.20 0.15 -0.04 2.39 2.71 1nlxG1 GLN 1609 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1nlxG1 GLN 1609 HE22 0.00 0.05 0.01 -0.04 7.69 7.72 1nlxG1 LYS 1610 H 0.02 0.64 -0.08 -0.55 8.42 8.44 1nlxG1 LYS 1610 HA 0.03 -0.01 0.40 -0.75 4.32 3.97 1nlxG1 LYS 1610 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 1nlxG1 LYS 1610 HB3 0.02 0.13 0.12 -0.04 1.79 2.02 1nlxG1 LYS 1610 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.24 1nlxG1 LYS 1610 HG3 0.03 -0.04 0.03 -0.04 1.46 1.43 1nlxG1 LYS 1610 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1nlxG1 LYS 1610 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 1nlxG1 LYS 1610 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1nlxG1 LYS 1610 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1nlxG1 LEU 1611 H 0.02 0.62 -0.19 -0.55 8.37 8.28 1nlxG1 LEU 1611 HA 0.04 -0.04 0.42 -0.75 4.35 4.02 1nlxG1 LEU 1611 HB2 0.02 0.16 0.15 -0.04 1.64 1.94 1nlxG1 LEU 1611 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.56 1nlxG1 LEU 1611 HG 0.02 0.12 0.01 -0.04 1.64 1.76 1nlxG1 LEU 1611 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1nlxG1 LEU 1611 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1nlxG1 ILE 1612 H 0.02 0.58 -0.17 -0.55 8.25 8.13 1nlxG1 ILE 1612 HA 0.02 -0.02 0.41 -0.75 4.18 3.84 1nlxG1 ILE 1612 HB 0.01 0.14 0.14 -0.04 1.89 2.14 1nlxG1 ILE 1612 HG12 0.00 0.43 0.14 -0.04 1.49 2.02 1nlxG1 ILE 1612 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.13 1nlxG1 ILE 1612 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1nlxG1 ILE 1612 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 1nlxG1 GLU 1613 H 0.04 0.51 -0.18 -0.55 8.60 8.43 1nlxG1 GLU 1613 HA 0.06 -0.00 0.38 -0.75 4.29 3.97 1nlxG1 GLU 1613 HB2 0.05 0.19 0.18 -0.04 2.09 2.46 1nlxG1 GLU 1613 HB3 0.05 -0.08 0.03 -0.04 1.99 1.94 1nlxG1 GLU 1613 HG2 0.03 0.25 0.03 -0.04 2.34 2.60 1nlxG1 GLU 1613 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 1nlxG1 ASP 1614 H 0.06 0.54 -0.09 -0.55 8.40 8.37 1nlxG1 ASP 1614 HA 0.09 -0.01 0.40 -0.75 4.63 4.35 1nlxG1 ASP 1614 HB2 0.08 0.15 0.19 -0.04 2.71 3.08 1nlxG1 ASP 1614 HB3 0.08 -0.07 0.02 -0.04 2.70 2.69 1nlxG1 VAL 1615 H 0.12 0.70 -0.08 -0.55 8.24 8.43 1nlxG1 VAL 1615 HA 0.26 -0.03 0.37 -0.75 4.13 3.97 1nlxG1 VAL 1615 HB 0.12 0.16 0.20 -0.04 2.12 2.56 1nlxG1 VAL 1615 HG13 0.35 -0.02 -0.14 -0.04 0.97 1.12 1nlxG1 VAL 1615 HG23 0.12 0.04 0.03 -0.04 0.95 1.09 1nlxG1 ASN 1616 H 0.17 0.69 -0.13 -0.55 8.53 8.72 1nlxG1 ASN 1616 HA 0.43 -0.03 0.36 -0.75 4.76 4.77 1nlxG1 ASN 1616 HB2 0.15 0.07 0.11 -0.04 2.88 3.17 1nlxG1 ASN 1616 HB3 0.15 0.12 0.12 -0.04 2.79 3.14 1nlxG1 ASN 1616 HD21 0.14 -0.03 -0.05 -0.04 7.03 7.04 1nlxG1 ASN 1616 HD22 0.12 0.04 -0.10 -0.04 7.74 7.76 1nlxG1 ALA 1617 H 0.16 0.61 -0.19 -0.55 8.40 8.43 1nlxG1 ALA 1617 HA 0.12 -0.03 0.42 -0.75 4.34 4.09 1nlxG1 ALA 1617 HB3 0.10 0.04 0.13 -0.04 1.41 1.63 1nlxG1 SER 1618 H 0.22 0.70 -0.03 -0.55 8.46 8.81 1nlxG1 SER 1618 HA 0.16 -0.02 0.41 -0.75 4.49 4.29 1nlxG1 SER 1618 HB2 0.38 0.14 0.10 -0.04 3.95 4.53 1nlxG1 SER 1618 HB3 0.22 -0.10 -0.02 -0.04 3.93 3.98 1nlxG1 PHE 1619 H 0.49 0.66 -0.16 -0.55 8.34 8.78 1nlxG1 PHE 1619 HA -0.23 -0.02 0.43 -0.75 4.62 4.04 1nlxG1 PHE 1619 HB2 0.07 0.00 0.07 -0.04 3.15 3.25 1nlxG1 PHE 1619 HB3 0.19 0.19 0.24 -0.04 3.06 3.64 1nlxG1 PHE 1619 HD2 -0.32 0.01 0.00 -0.04 7.28 6.93 1nlxG1 PHE 1619 HE2 -0.09 -0.02 -0.04 -0.04 7.38 7.20 1nlxG1 PHE 1619 HZ -0.02 0.01 0.07 -0.04 7.32 7.35 1nlxG1 ARG 1620 H 0.16 0.84 0.04 -0.55 8.46 8.95 1nlxG1 ARG 1620 HA -0.35 -0.03 0.37 -0.75 4.34 3.58 1nlxG1 ARG 1620 HB2 0.06 0.20 0.16 -0.04 1.90 2.29 1nlxG1 ARG 1620 HB3 0.02 0.04 0.06 -0.04 1.80 1.87 1nlxG1 ARG 1620 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1nlxG1 ARG 1620 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 1nlxG1 ARG 1620 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.10 1nlxG1 ARG 1620 HD3 -0.26 -0.04 0.03 -0.04 3.22 2.91 1nlxG1 ALA 1621 H 0.07 0.60 -0.27 -0.55 8.40 8.25 1nlxG1 ALA 1621 HA 0.01 -0.00 0.45 -0.75 4.34 4.05 1nlxG1 ALA 1621 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1nlxG1 ALA 1622 H 0.09 0.65 -0.07 -0.55 8.40 8.52 1nlxG1 ALA 1622 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 1nlxG1 ALA 1622 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 1nlxG1 MET 1623 H 0.01 0.61 -0.17 -0.55 8.47 8.37 1nlxG1 MET 1623 HA 0.22 -0.04 0.37 -0.75 4.52 4.33 1nlxG1 MET 1623 HB2 -0.22 0.19 0.16 -0.04 2.15 2.24 1nlxG1 MET 1623 HB3 -0.10 -0.05 -0.03 -0.04 2.03 1.81 1nlxG1 MET 1623 HG2 -0.44 -0.07 0.02 -0.04 2.63 2.10 1nlxG1 MET 1623 HG3 -0.78 0.12 -0.01 -0.04 2.56 1.85 1nlxG1 MET 1623 HE3 -1.11 0.01 -0.11 -0.04 2.10 0.85 1nlxG1 ALA 1624 H -0.01 0.46 -0.30 -0.55 8.40 8.01 1nlxG1 ALA 1624 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1nlxG1 ALA 1624 HB3 -0.01 0.06 0.15 -0.04 1.41 1.57 1nlxG1 THR 1625 H 0.02 0.46 -0.20 -0.55 8.28 8.01 1nlxG1 THR 1625 HA -0.01 -0.03 0.39 -0.75 4.39 3.98 1nlxG1 THR 1625 HB -0.00 0.30 0.11 -0.04 4.32 4.69 1nlxG1 THR 1625 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 1nlxG1 THR 1626 H -0.00 0.52 -0.63 -0.55 8.28 7.62 1nlxG1 THR 1626 HA -0.10 -0.01 0.53 -0.75 4.39 4.06 1nlxG1 THR 1626 HB -0.08 0.10 0.16 -0.04 4.32 4.46 1nlxG1 THR 1626 HG23 -0.12 0.01 -0.15 -0.04 1.22 0.92 1nlxG1 ALA 1627 H -0.03 0.63 -0.26 -0.55 8.40 8.20 1nlxG1 ALA 1627 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1nlxG1 ALA 1627 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1nlxG1 ASN 1628 H -0.03 0.12 -0.25 -0.55 8.53 7.82 1nlxG1 ASN 1628 HA -0.02 0.29 1.11 -0.75 4.76 5.38 1nlxG1 ASN 1628 HB2 -0.02 -0.00 0.02 -0.04 2.88 2.83 1nlxG1 ASN 1628 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.81 1nlxG1 ASN 1628 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1nlxG1 ASN 1628 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1nlxG1 VAL 1629 H -0.05 0.24 -0.12 -0.55 8.24 7.75 1nlxG1 VAL 1629 HA -0.03 0.11 0.63 -0.75 4.13 4.08 1nlxG1 VAL 1629 HB -0.05 -0.05 0.02 -0.04 2.12 2.01 1nlxG1 VAL 1629 HG13 -0.05 -0.00 0.01 -0.04 0.97 0.89 1nlxG1 VAL 1629 HG23 -0.10 0.07 -0.34 -0.04 0.95 0.54 1nlxG1 PRO 1630 HA -0.02 0.19 0.51 -0.51 4.44 4.60 1nlxG1 PRO 1630 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.21 1nlxG1 PRO 1630 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 1nlxG1 PRO 1630 HG2 -0.02 -0.12 0.08 -0.04 2.03 1.93 1nlxG1 PRO 1630 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 1nlxG1 PRO 1630 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 1nlxG1 PRO 1630 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 1nlxG1 PRO 1631 HA -0.02 0.08 0.43 -0.51 4.44 4.42 1nlxG1 PRO 1631 HB2 0.00 -0.06 0.14 -0.04 2.28 2.32 1nlxG1 PRO 1631 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1nlxG1 PRO 1631 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 1nlxG1 PRO 1631 HG3 0.00 0.10 0.15 -0.04 2.03 2.24 1nlxG1 PRO 1631 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1nlxG1 PRO 1631 HD3 -0.01 0.24 0.26 -0.04 3.65 4.10 1nlxG1 ALA 1632 H 0.00 0.12 -0.15 -0.55 8.40 7.82 1nlxG1 ALA 1632 HA 0.02 0.05 0.35 -0.75 4.34 4.01 1nlxG1 ALA 1632 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1nlxG1 ASP 1633 H -0.02 0.70 -0.28 -0.55 8.40 8.25 1nlxG1 ASP 1633 HA 0.00 0.14 0.94 -0.75 4.63 4.96 1nlxG1 ASP 1633 HB2 -0.03 0.12 -0.00 -0.04 2.71 2.75 1nlxG1 ASP 1633 HB3 -0.03 -0.05 0.08 -0.04 2.70 2.66 1nlxG1 LYS 1634 H -0.07 0.40 -0.14 -0.55 8.42 8.07 1nlxG1 LYS 1634 HA -0.21 0.06 0.31 -0.75 4.32 3.73 1nlxG1 LYS 1634 HB2 -0.19 0.06 0.17 -0.04 1.87 1.87 1nlxG1 LYS 1634 HB3 -0.83 -0.04 0.01 -0.04 1.79 0.89 1nlxG1 LYS 1634 HG2 -0.18 0.13 -0.06 -0.04 1.46 1.31 1nlxG1 LYS 1634 HG3 -0.11 -0.08 -0.29 -0.04 1.46 0.94 1nlxG1 LYS 1634 HD2 -0.08 -0.10 0.02 -0.04 1.69 1.49 1nlxG1 LYS 1634 HD3 -0.24 -0.01 -0.02 -0.04 1.68 1.36 1nlxG1 LYS 1634 HE2 -0.04 -0.14 0.01 -0.04 2.99 2.78 1nlxG1 LYS 1634 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 1nlxG1 TYR 1635 H 0.08 0.20 -0.17 -0.55 8.29 7.85 1nlxG1 TYR 1635 HA 0.11 0.05 0.36 -0.75 4.56 4.32 1nlxG1 TYR 1635 HB2 0.11 -0.09 0.08 -0.04 3.06 3.12 1nlxG1 TYR 1635 HB3 0.05 0.03 0.08 -0.04 2.98 3.10 1nlxG1 TYR 1635 HD2 0.13 -0.01 -0.07 -0.04 7.15 7.16 1nlxG1 TYR 1635 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 1nlxG1 LYS 1636 H 0.07 0.00 -0.11 -0.55 8.42 7.82 1nlxG1 LYS 1636 HA -0.18 0.01 0.34 -0.75 4.32 3.73 1nlxG1 LYS 1636 HB2 -0.04 0.06 -0.00 -0.04 1.87 1.85 1nlxG1 LYS 1636 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 1nlxG1 LYS 1636 HG2 0.05 0.00 0.09 -0.04 1.46 1.57 1nlxG1 LYS 1636 HG3 0.01 0.01 0.17 -0.04 1.46 1.61 1nlxG1 LYS 1636 HD2 0.12 -0.05 0.07 -0.04 1.69 1.78 1nlxG1 LYS 1636 HD3 0.08 0.12 0.12 -0.04 1.68 1.97 1nlxG1 LYS 1636 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1nlxG1 LYS 1636 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1nlxG1 THR 1637 H -0.07 0.63 -0.23 -0.55 8.28 8.06 1nlxG1 THR 1637 HA -0.08 -0.02 0.41 -0.75 4.39 3.94 1nlxG1 THR 1637 HB -0.09 0.11 0.08 -0.04 4.32 4.38 1nlxG1 THR 1637 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.97 1nlxG1 PHE 1638 H -0.02 0.68 0.04 -0.55 8.34 8.48 1nlxG1 PHE 1638 HA -0.11 0.08 0.38 -0.75 4.62 4.22 1nlxG1 PHE 1638 HB2 -0.11 0.02 0.07 -0.04 3.15 3.09 1nlxG1 PHE 1638 HB3 -0.14 0.10 0.22 -0.04 3.06 3.19 1nlxG1 PHE 1638 HD2 -0.25 0.03 -0.33 -0.04 7.28 6.70 1nlxG1 PHE 1638 HE2 -1.16 0.06 -0.06 -0.04 7.38 6.17 1nlxG1 PHE 1638 HZ -0.83 -0.00 -0.08 -0.04 7.32 6.37 1nlxG1 GLU 1639 H -0.26 0.84 -0.05 -0.55 8.60 8.60 1nlxG1 GLU 1639 HA -0.54 -0.04 0.35 -0.75 4.29 3.31 1nlxG1 GLU 1639 HB2 -0.70 0.15 0.02 -0.04 2.09 1.52 1nlxG1 GLU 1639 HB3 -0.27 0.06 0.01 -0.04 1.99 1.75 1nlxG1 GLU 1639 HG2 -0.19 -0.04 0.02 -0.04 2.34 2.09 1nlxG1 GLU 1639 HG3 -0.53 -0.02 -0.05 -0.04 2.34 1.69 1nlxG1 ALA 1640 H -0.19 0.59 -0.17 -0.55 8.40 8.08 1nlxG1 ALA 1640 HA -0.11 -0.02 0.42 -0.75 4.34 3.88 1nlxG1 ALA 1640 HB3 -0.09 0.03 0.13 -0.04 1.41 1.44 1nlxG1 ALA 1641 H -0.17 0.57 -0.03 -0.55 8.40 8.22 1nlxG1 ALA 1641 HA -0.08 -0.02 0.47 -0.75 4.34 3.96 1nlxG1 ALA 1641 HB3 -0.09 0.02 0.16 -0.04 1.41 1.45 1nlxG1 PHE 1642 H -0.32 0.69 -0.10 -0.55 8.34 8.06 1nlxG1 PHE 1642 HA -0.19 0.02 0.46 -0.75 4.62 4.16 1nlxG1 PHE 1642 HB2 -1.14 0.05 0.07 -0.04 3.15 2.09 1nlxG1 PHE 1642 HB3 -0.69 0.07 0.07 -0.04 3.06 2.46 1nlxG1 PHE 1642 HD2 -0.04 0.05 -0.12 -0.04 7.28 7.13 1nlxG1 PHE 1642 HE2 0.41 0.01 -0.10 -0.04 7.38 7.65 1nlxG1 PHE 1642 HZ 0.34 0.01 -0.06 -0.04 7.32 7.57 1nlxG1 THR 1643 H -0.15 0.65 -0.09 -0.55 8.28 8.15 1nlxG1 THR 1643 HA -0.26 -0.02 0.37 -0.75 4.39 3.73 1nlxG1 THR 1643 HB -0.10 0.13 0.13 -0.04 4.32 4.44 1nlxG1 THR 1643 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.97 1nlxG1 VAL 1644 H -0.12 0.37 -0.30 -0.55 8.24 7.64 1nlxG1 VAL 1644 HA -0.09 0.03 0.44 -0.75 4.13 3.76 1nlxG1 VAL 1644 HB -0.06 0.11 0.21 -0.04 2.12 2.34 1nlxG1 VAL 1644 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1nlxG1 VAL 1644 HG23 -0.06 0.06 0.09 -0.04 0.95 0.99 1nlxG1 SER 1645 H -0.07 0.39 0.05 -0.55 8.46 8.28 1nlxG1 SER 1645 HA -0.03 -0.02 0.38 -0.75 4.49 4.07 1nlxG1 SER 1645 HB2 0.05 -0.06 0.07 -0.04 3.95 3.96 1nlxG1 SER 1645 HB3 0.02 -0.00 0.14 -0.04 3.93 4.05 1nlxG1 SER 1646 H -0.32 0.56 -0.41 -0.55 8.46 7.75 1nlxG1 SER 1646 HA -0.11 -0.02 0.40 -0.75 4.49 4.01 1nlxG1 SER 1646 HB2 -0.48 0.13 0.12 -0.04 3.95 3.68 1nlxG1 SER 1646 HB3 -0.54 -0.08 -0.04 -0.04 3.93 3.23 1nlxG1 LYS 1647 H -0.15 0.52 -0.07 -0.55 8.42 8.16 1nlxG1 LYS 1647 HA -0.07 -0.02 0.37 -0.75 4.32 3.85 1nlxG1 LYS 1647 HB2 -0.07 0.18 0.18 -0.04 1.87 2.12 1nlxG1 LYS 1647 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.66 1nlxG1 LYS 1647 HG2 -0.10 -0.08 0.07 -0.04 1.46 1.30 1nlxG1 LYS 1647 HG3 -0.14 0.25 0.17 -0.04 1.46 1.71 1nlxG1 LYS 1647 HD2 -0.07 0.02 0.05 -0.04 1.69 1.65 1nlxG1 LYS 1647 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.55 1nlxG1 LYS 1647 HE2 -0.09 -0.04 0.01 -0.04 2.99 2.83 1nlxG1 LYS 1647 HE3 -0.10 0.06 0.01 -0.04 2.99 2.91 1nlxG1 ARG 1648 H -0.04 0.32 -0.25 -0.55 8.46 7.94 1nlxG1 ARG 1648 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1nlxG1 ARG 1648 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1nlxG1 ARG 1648 HB3 0.01 0.13 0.14 -0.04 1.80 2.04 1nlxG1 ARG 1648 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.46 1nlxG1 ARG 1648 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 1nlxG1 ARG 1648 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1nlxG1 ARG 1648 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 1nlxG1 ASN 1649 H 0.02 0.48 -0.08 -0.55 8.53 8.41 1nlxG1 ASN 1649 HA 0.06 -0.03 0.35 -0.75 4.76 4.38 1nlxG1 ASN 1649 HB2 0.12 0.18 0.20 -0.04 2.88 3.34 1nlxG1 ASN 1649 HB3 0.12 -0.05 -0.00 -0.04 2.79 2.82 1nlxG1 ASN 1649 HD21 0.15 0.02 -0.15 -0.04 7.03 7.01 1nlxG1 ASN 1649 HD22 0.20 -0.02 -0.03 -0.04 7.74 7.85 1nlxG1 LEU 1650 H 0.05 0.69 -0.11 -0.55 8.37 8.45 1nlxG1 LEU 1650 HA 0.09 -0.01 0.40 -0.75 4.35 4.09 1nlxG1 LEU 1650 HB2 0.08 0.07 0.05 -0.04 1.64 1.81 1nlxG1 LEU 1650 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 1nlxG1 LEU 1650 HG 0.05 -0.04 -0.04 -0.04 1.64 1.57 1nlxG1 LEU 1650 HD13 0.18 -0.01 0.01 -0.04 0.93 1.06 1nlxG1 LEU 1650 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1nlxG1 ALA 1651 H 0.02 0.63 -0.14 -0.55 8.40 8.36 1nlxG1 ALA 1651 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 1nlxG1 ALA 1651 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1nlxG1 ASP 1652 H 0.03 0.61 -0.07 -0.55 8.40 8.42 1nlxG1 ASP 1652 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 1nlxG1 ASP 1652 HB2 0.04 0.17 0.16 -0.04 2.71 3.04 1nlxG1 ASP 1652 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.61 1nlxG1 ALA 1653 H 0.04 0.50 -0.30 -0.55 8.40 8.09 1nlxG1 ALA 1653 HA 0.03 -0.05 0.39 -0.75 4.34 3.95 1nlxG1 ALA 1653 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 1nlxG1 VAL 1654 H 0.02 0.55 -0.09 -0.55 8.24 8.18 1nlxG1 VAL 1654 HA 0.02 -0.05 0.32 -0.75 4.13 3.66 1nlxG1 VAL 1654 HB 0.01 0.17 0.16 -0.04 2.12 2.43 1nlxG1 VAL 1654 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 1nlxG1 VAL 1654 HG23 0.02 0.07 0.06 -0.04 0.95 1.06 1nlxG1 SER 1655 H 0.01 0.31 -0.41 -0.55 8.46 7.82 1nlxG1 SER 1655 HA 0.01 0.18 0.97 -0.75 4.49 4.90 1nlxG1 SER 1655 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 1nlxG1 SER 1655 HB3 0.01 -0.04 0.00 -0.04 3.93 3.86 1nlxG1 LYS 1656 H 0.01 0.49 0.07 -0.55 8.42 8.44 1nlxG1 LYS 1656 HA 0.01 0.15 0.90 -0.75 4.32 4.62 1nlxG1 LYS 1656 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 1nlxG1 LYS 1656 HB3 0.01 -0.10 0.06 -0.04 1.79 1.72 1nlxG1 LYS 1656 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1nlxG1 LYS 1656 HG3 0.02 -0.06 0.02 -0.04 1.46 1.39 1nlxG1 LYS 1656 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1nlxG1 LYS 1656 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1nlxG1 LYS 1656 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1nlxG1 LYS 1656 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1nlxG1 ALA 1657 H 0.01 0.58 0.05 -0.55 8.40 8.49 1nlxG1 ALA 1657 HA 0.01 0.12 0.59 -0.75 4.34 4.31 1nlxG1 ALA 1657 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1nlxG1 PRO 1658 HA 0.01 0.06 0.36 -0.51 4.44 4.37 1nlxG1 PRO 1658 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1nlxG1 PRO 1658 HB3 0.01 0.20 0.15 -0.04 2.02 2.34 1nlxG1 PRO 1658 HG2 0.01 -0.11 0.08 -0.04 2.03 1.96 1nlxG1 PRO 1658 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 1nlxG1 PRO 1658 HD2 0.01 0.12 -0.00 -0.04 3.68 3.76 1nlxG1 PRO 1658 HD3 0.01 0.27 -0.15 -0.04 3.65 3.74 1nlxG1 GLN 1659 H 0.01 0.16 -0.17 -0.55 8.47 7.92 1nlxG1 GLN 1659 HA 0.00 0.06 0.36 -0.75 4.36 4.03 1nlxG1 GLN 1659 HB2 -0.00 0.04 -0.08 -0.04 2.15 2.07 1nlxG1 GLN 1659 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 1nlxG1 GLN 1659 HG2 0.00 0.03 0.01 -0.04 2.40 2.39 1nlxG1 GLN 1659 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 1nlxG1 GLN 1659 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1nlxG1 GLN 1659 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1nlxG1 LEU 1660 H 0.01 0.40 -0.46 -0.55 8.37 7.77 1nlxG1 LEU 1660 HA -0.01 0.06 0.51 -0.75 4.35 4.16 1nlxG1 LEU 1660 HB2 0.00 -0.06 0.07 -0.04 1.64 1.62 1nlxG1 LEU 1660 HB3 0.01 0.27 0.11 -0.04 1.64 1.99 1nlxG1 LEU 1660 HG 0.00 -0.06 -0.08 -0.04 1.64 1.45 1nlxG1 LEU 1660 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1nlxG1 LEU 1660 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1nlxG1 VAL 1661 H 0.02 0.56 -0.19 -0.55 8.24 8.07 1nlxG1 VAL 1661 HA 0.04 -0.01 0.36 -0.75 4.13 3.77 1nlxG1 VAL 1661 HB 0.02 0.17 0.18 -0.04 2.12 2.45 1nlxG1 VAL 1661 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 1nlxG1 VAL 1661 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1nlxG1 PRO 1662 HA 0.03 0.02 0.43 -0.51 4.44 4.41 1nlxG1 PRO 1662 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1nlxG1 PRO 1662 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1nlxG1 PRO 1662 HG2 0.00 0.10 0.05 -0.04 2.03 2.14 1nlxG1 PRO 1662 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1nlxG1 PRO 1662 HD2 0.01 0.18 -0.22 -0.04 3.68 3.61 1nlxG1 PRO 1662 HD3 0.01 0.10 0.12 -0.04 3.65 3.85 1nlxG1 LYS 1663 H -0.00 0.28 -0.42 -0.55 8.42 7.72 1nlxG1 LYS 1663 HA -0.02 0.03 0.47 -0.75 4.32 4.04 1nlxG1 LYS 1663 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 1nlxG1 LYS 1663 HB3 -0.05 -0.02 0.03 -0.04 1.79 1.71 1nlxG1 LYS 1663 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.40 1nlxG1 LYS 1663 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1nlxG1 LYS 1663 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1nlxG1 LYS 1663 HD3 -0.03 0.06 0.04 -0.04 1.68 1.71 1nlxG1 LYS 1663 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1nlxG1 LYS 1663 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1nlxG1 LEU 1664 H -0.02 0.71 0.02 -0.55 8.37 8.54 1nlxG1 LEU 1664 HA -0.18 -0.02 0.41 -0.75 4.35 3.80 1nlxG1 LEU 1664 HB2 0.01 0.23 0.21 -0.04 1.64 2.05 1nlxG1 LEU 1664 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 1nlxG1 LEU 1664 HG -0.13 -0.06 -0.01 -0.04 1.64 1.41 1nlxG1 LEU 1664 HD13 -0.11 -0.00 -0.01 -0.04 0.93 0.77 1nlxG1 LEU 1664 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 1nlxG1 ASP 1665 H 0.06 0.66 -0.14 -0.55 8.40 8.43 1nlxG1 ASP 1665 HA 0.30 -0.02 0.39 -0.75 4.63 4.54 1nlxG1 ASP 1665 HB2 0.06 0.13 0.14 -0.04 2.71 3.00 1nlxG1 ASP 1665 HB3 0.09 -0.06 0.02 -0.04 2.70 2.71 1nlxG1 GLU 1666 H 0.02 0.50 -0.31 -0.55 8.60 8.26 1nlxG1 GLU 1666 HA 0.04 -0.04 0.37 -0.75 4.29 3.91 1nlxG1 GLU 1666 HB2 -0.01 0.18 0.28 -0.04 2.09 2.50 1nlxG1 GLU 1666 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.95 1nlxG1 GLU 1666 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 1nlxG1 GLU 1666 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1nlxG1 VAL 1667 H -0.10 0.51 -0.04 -0.55 8.24 8.05 1nlxG1 VAL 1667 HA -0.15 0.00 0.37 -0.75 4.13 3.60 1nlxG1 VAL 1667 HB -0.61 -0.03 -0.01 -0.04 2.12 1.43 1nlxG1 VAL 1667 HG13 -0.26 0.02 -0.11 -0.04 0.97 0.58 1nlxG1 VAL 1667 HG23 -0.45 0.00 0.13 -0.04 0.95 0.60 1nlxG1 TYR 1668 H 0.00 0.65 -0.15 -0.55 8.29 8.25 1nlxG1 TYR 1668 HA 0.44 -0.03 0.37 -0.75 4.56 4.58 1nlxG1 TYR 1668 HB2 0.17 0.15 0.19 -0.04 3.06 3.53 1nlxG1 TYR 1668 HB3 0.35 -0.07 -0.00 -0.04 2.98 3.22 1nlxG1 TYR 1668 HD2 0.46 -0.03 -0.09 -0.04 7.15 7.44 1nlxG1 TYR 1668 HE2 0.31 -0.02 -0.07 -0.04 6.85 7.03 1nlxG1 ASN 1669 H 0.22 0.78 -0.05 -0.55 8.53 8.94 1nlxG1 ASN 1669 HA 0.23 -0.07 0.33 -0.75 4.76 4.50 1nlxG1 ASN 1669 HB2 0.09 0.11 0.15 -0.04 2.88 3.19 1nlxG1 ASN 1669 HB3 0.09 -0.08 0.01 -0.04 2.79 2.77 1nlxG1 ASN 1669 HD21 0.07 -0.09 -0.10 -0.04 7.03 6.87 1nlxG1 ASN 1669 HD22 0.07 -0.03 -0.15 -0.04 7.74 7.58 1nlxG1 ALA 1670 H 0.06 0.87 -0.10 -0.55 8.40 8.69 1nlxG1 ALA 1670 HA 0.02 -0.05 0.39 -0.75 4.34 3.94 1nlxG1 ALA 1670 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1nlxG1 ALA 1671 H -0.03 0.60 -0.09 -0.55 8.40 8.33 1nlxG1 ALA 1671 HA -0.24 0.02 0.52 -0.75 4.34 3.90 1nlxG1 ALA 1671 HB3 -1.14 -0.01 0.10 -0.04 1.41 0.32 1nlxG1 TYR 1672 H 0.26 0.71 0.06 -0.55 8.29 8.76 1nlxG1 TYR 1672 HA 0.43 -0.02 0.40 -0.75 4.56 4.60 1nlxG1 TYR 1672 HB2 0.19 0.10 0.10 -0.04 3.06 3.41 1nlxG1 TYR 1672 HB3 0.18 -0.04 -0.04 -0.04 2.98 3.04 1nlxG1 TYR 1672 HD2 0.34 0.10 -0.02 -0.04 7.15 7.53 1nlxG1 TYR 1672 HE2 0.26 -0.02 -0.03 -0.04 6.85 7.02 1nlxG1 ASN 1673 H 0.16 0.76 -0.19 -0.55 8.53 8.71 1nlxG1 ASN 1673 HA 0.12 0.02 0.55 -0.75 4.76 4.70 1nlxG1 ASN 1673 HB2 0.07 0.22 0.12 -0.04 2.88 3.25 1nlxG1 ASN 1673 HB3 0.12 -0.06 -0.03 -0.04 2.79 2.78 1nlxG1 ASN 1673 HD21 0.09 -0.08 -0.03 -0.04 7.03 6.97 1nlxG1 ASN 1673 HD22 0.08 0.06 -0.13 -0.04 7.74 7.72 1nlxG1 ALA 1674 H -0.06 0.51 -0.11 -0.55 8.40 8.20 1nlxG1 ALA 1674 HA -0.12 0.01 0.40 -0.75 4.34 3.88 1nlxG1 ALA 1674 HB3 -0.49 0.02 0.08 -0.04 1.41 0.98 1nlxG1 ALA 1675 H 0.01 0.58 -0.16 -0.55 8.40 8.29 1nlxG1 ALA 1675 HA -0.07 -0.03 0.40 -0.75 4.34 3.89 1nlxG1 ALA 1675 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.32 1nlxG1 ASP 1676 H 0.06 0.45 -0.30 -0.55 8.40 8.06 1nlxG1 ASP 1676 HA -0.01 -0.04 0.38 -0.75 4.63 4.21 1nlxG1 ASP 1676 HB2 0.08 0.09 0.17 -0.04 2.71 3.00 1nlxG1 ASP 1676 HB3 -0.04 0.11 0.22 -0.04 2.70 2.95 1nlxG1 HIS 1677 H 0.06 0.39 -0.38 -0.55 8.41 7.94 1nlxG1 HIS 1677 HA 0.00 0.11 0.69 -0.75 4.63 4.68 1nlxG1 HIS 1677 HB2 -0.02 0.11 0.06 -0.04 3.26 3.37 1nlxG1 HIS 1677 HB3 -0.01 -0.09 0.14 -0.04 3.20 3.20 1nlxG1 HIS 1677 HD2 -0.00 0.21 0.02 -0.04 6.97 7.15 1nlxG1 HIS 1677 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 1nlxG1 ALA 1678 H 0.00 0.43 -0.41 -0.55 8.40 7.87 1nlxG1 ALA 1678 HA 0.02 0.08 0.80 -0.75 4.34 4.49 1nlxG1 ALA 1678 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.33 1nlxG1 ALA 1679 H 0.01 0.07 0.14 -0.55 8.40 8.08 1nlxG1 ALA 1679 HA 0.01 0.19 0.47 -0.75 4.34 4.26 1nlxG1 ALA 1679 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1nlxG1 PRO 1680 HA -0.00 0.11 0.41 -0.51 4.44 4.44 1nlxG1 PRO 1680 HB2 0.02 -0.05 0.12 -0.04 2.28 2.33 1nlxG1 PRO 1680 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 1nlxG1 PRO 1680 HG2 0.02 0.04 0.13 -0.04 2.03 2.17 1nlxG1 PRO 1680 HG3 0.02 0.12 0.16 -0.04 2.03 2.28 1nlxG1 PRO 1680 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1nlxG1 PRO 1680 HD3 0.01 0.23 0.28 -0.04 3.65 4.13 1nlxG1 GLU 1681 H 0.01 0.11 -0.23 -0.55 8.60 7.95 1nlxG1 GLU 1681 HA 0.03 0.06 0.38 -0.75 4.29 3.99 1nlxG1 GLU 1681 HB2 0.02 0.04 -0.01 -0.04 2.09 2.09 1nlxG1 GLU 1681 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 1nlxG1 GLU 1681 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1nlxG1 GLU 1681 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1nlxG1 ASP 1682 H 0.00 0.64 -0.26 -0.55 8.40 8.24 1nlxG1 ASP 1682 HA 0.02 0.16 0.91 -0.75 4.63 4.97 1nlxG1 ASP 1682 HB2 0.00 0.05 0.00 -0.04 2.71 2.73 1nlxG1 ASP 1682 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 1nlxG1 LYS 1683 H -0.04 0.41 -0.14 -0.55 8.42 8.10 1nlxG1 LYS 1683 HA -0.14 0.06 0.33 -0.75 4.32 3.82 1nlxG1 LYS 1683 HB2 -0.21 0.02 0.14 -0.04 1.87 1.77 1nlxG1 LYS 1683 HB3 -0.88 -0.05 -0.03 -0.04 1.79 0.79 1nlxG1 LYS 1683 HG2 -0.16 0.35 0.00 -0.04 1.46 1.61 1nlxG1 LYS 1683 HG3 -0.08 -0.01 -0.32 -0.04 1.46 1.00 1nlxG1 LYS 1683 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.53 1nlxG1 LYS 1683 HD3 -0.22 -0.05 -0.05 -0.04 1.68 1.32 1nlxG1 LYS 1683 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.80 1nlxG1 LYS 1683 HE3 0.02 -0.11 0.02 -0.04 2.99 2.88 1nlxG1 TYR 1684 H 0.11 0.20 -0.15 -0.55 8.29 7.89 1nlxG1 TYR 1684 HA 0.13 0.05 0.36 -0.75 4.56 4.34 1nlxG1 TYR 1684 HB2 0.12 -0.08 0.05 -0.04 3.06 3.11 1nlxG1 TYR 1684 HB3 0.01 0.04 0.06 -0.04 2.98 3.04 1nlxG1 TYR 1684 HD2 -0.06 -0.01 -0.06 -0.04 7.15 6.98 1nlxG1 TYR 1684 HE2 -0.51 0.03 -0.05 -0.04 6.85 6.28 1nlxG1 GLU 1685 H 0.05 0.17 -0.18 -0.55 8.60 8.10 1nlxG1 GLU 1685 HA -0.22 0.02 0.42 -0.75 4.29 3.76 1nlxG1 GLU 1685 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 1nlxG1 GLU 1685 HB3 0.00 0.10 0.12 -0.04 1.99 2.18 1nlxG1 GLU 1685 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.16 1nlxG1 GLU 1685 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1nlxG1 ALA 1686 H -0.00 0.68 -0.16 -0.55 8.40 8.37 1nlxG1 ALA 1686 HA 0.11 -0.01 0.37 -0.75 4.34 4.05 1nlxG1 ALA 1686 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 1nlxG1 PHE 1687 H 0.10 0.55 -0.13 -0.55 8.34 8.30 1nlxG1 PHE 1687 HA 0.03 0.06 0.50 -0.75 4.62 4.46 1nlxG1 PHE 1687 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1nlxG1 PHE 1687 HB3 -0.08 0.06 0.17 -0.04 3.06 3.18 1nlxG1 PHE 1687 HD2 -0.08 0.05 -0.38 -0.04 7.28 6.83 1nlxG1 PHE 1687 HE2 -0.84 -0.00 -0.10 -0.04 7.38 6.40 1nlxG1 PHE 1687 HZ 0.28 0.01 -0.06 -0.04 7.32 7.51 1nlxG1 VAL 1688 H -0.06 0.58 0.04 -0.55 8.24 8.25 1nlxG1 VAL 1688 HA 0.34 -0.01 0.39 -0.75 4.13 4.09 1nlxG1 VAL 1688 HB -0.30 0.07 0.17 -0.04 2.12 2.01 1nlxG1 VAL 1688 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 1nlxG1 VAL 1688 HG23 -0.77 0.01 0.04 -0.04 0.95 0.19 1nlxG1 LEU 1689 H -0.02 0.62 -0.12 -0.55 8.37 8.31 1nlxG1 LEU 1689 HA -0.05 0.01 0.41 -0.75 4.35 3.97 1nlxG1 LEU 1689 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.67 1nlxG1 LEU 1689 HB3 0.00 0.10 0.16 -0.04 1.64 1.86 1nlxG1 LEU 1689 HG -0.33 0.00 -0.26 -0.04 1.64 1.02 1nlxG1 LEU 1689 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.81 1nlxG1 LEU 1689 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1nlxG1 HIS 1690 H 0.12 0.53 -0.11 -0.55 8.41 8.41 1nlxG1 HIS 1690 HA -0.07 0.01 0.47 -0.75 4.63 4.29 1nlxG1 HIS 1690 HB2 -0.12 0.16 0.17 -0.04 3.26 3.43 1nlxG1 HIS 1690 HB3 -0.10 -0.07 -0.08 -0.04 3.20 2.91 1nlxG1 HIS 1690 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.87 1nlxG1 HIS 1690 HE1 -0.01 -0.04 0.00 -0.04 7.75 7.66 1nlxG1 PHE 1691 H -0.00 0.65 -0.15 -0.55 8.34 8.29 1nlxG1 PHE 1691 HA -0.28 0.03 0.49 -0.75 4.62 4.10 1nlxG1 PHE 1691 HB2 -0.63 0.04 0.09 -0.04 3.15 2.61 1nlxG1 PHE 1691 HB3 -0.47 0.04 0.15 -0.04 3.06 2.73 1nlxG1 PHE 1691 HD2 -1.04 0.03 -0.16 -0.04 7.28 6.07 1nlxG1 PHE 1691 HE2 -0.17 -0.01 -0.11 -0.04 7.38 7.04 1nlxG1 PHE 1691 HZ 0.15 -0.01 -0.09 -0.04 7.32 7.33 1nlxG1 SER 1692 H 0.04 0.69 0.06 -0.55 8.46 8.70 1nlxG1 SER 1692 HA -0.07 -0.03 0.39 -0.75 4.49 4.02 1nlxG1 SER 1692 HB2 0.09 -0.05 0.06 -0.04 3.95 4.01 1nlxG1 SER 1692 HB3 0.27 -0.01 0.14 -0.04 3.93 4.29 1nlxG1 GLU 1693 H -0.10 0.48 -0.16 -0.55 8.60 8.27 1nlxG1 GLU 1693 HA -0.08 0.13 0.54 -0.75 4.29 4.13 1nlxG1 GLU 1693 HB2 -0.13 0.04 0.17 -0.04 2.09 2.12 1nlxG1 GLU 1693 HB3 -0.08 -0.10 0.02 -0.04 1.99 1.80 1nlxG1 GLU 1693 HG2 -0.06 0.49 0.20 -0.04 2.34 2.93 1nlxG1 GLU 1693 HG3 -0.11 0.06 0.15 -0.04 2.34 2.41 1nlxG1 ALA 1694 H -0.17 0.62 -0.05 -0.55 8.40 8.25 1nlxG1 ALA 1694 HA -0.12 -0.03 0.39 -0.75 4.34 3.82 1nlxG1 ALA 1694 HB3 -0.21 0.01 0.18 -0.04 1.41 1.35 1nlxG1 LEU 1695 H -0.40 0.71 -0.22 -0.55 8.37 7.90 1nlxG1 LEU 1695 HA -0.30 -0.03 0.44 -0.75 4.35 3.71 1nlxG1 LEU 1695 HB2 -0.76 0.05 0.08 -0.04 1.64 0.97 1nlxG1 LEU 1695 HB3 -0.26 0.12 0.09 -0.04 1.64 1.55 1nlxG1 LEU 1695 HG -0.12 -0.02 -0.09 -0.04 1.64 1.37 1nlxG1 LEU 1695 HD13 -0.25 -0.02 0.03 -0.04 0.93 0.65 1nlxG1 LEU 1695 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.81 1nlxG1 ARG 1696 H -0.14 0.53 -0.12 -0.55 8.46 8.18 1nlxG1 ARG 1696 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 1nlxG1 ARG 1696 HB2 -0.06 0.18 0.27 -0.04 1.90 2.24 1nlxG1 ARG 1696 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 1nlxG1 ARG 1696 HG2 -0.02 -0.11 0.01 -0.04 1.67 1.51 1nlxG1 ARG 1696 HG3 -0.03 -0.00 0.05 -0.04 1.67 1.65 1nlxG1 ARG 1696 HD2 -0.04 0.11 0.03 -0.04 3.22 3.28 1nlxG1 ARG 1696 HD3 -0.02 0.08 -0.02 -0.04 3.22 3.22 1nlxG1 ILE 1697 H -0.09 0.59 -0.15 -0.55 8.25 8.05 1nlxG1 ILE 1697 HA -0.04 0.06 0.42 -0.75 4.18 3.87 1nlxG1 ILE 1697 HB -0.08 0.13 0.19 -0.04 1.89 2.09 1nlxG1 ILE 1697 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 1nlxG1 ILE 1697 HG13 -0.05 0.09 0.02 -0.04 1.21 1.23 1nlxG1 ILE 1697 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1nlxG1 ILE 1697 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1nlxG1 ILE 1698 H -0.10 0.60 -0.04 -0.55 8.25 8.16 1nlxG1 ILE 1698 HA -0.06 -0.01 0.39 -0.75 4.18 3.75 1nlxG1 ILE 1698 HB -0.13 0.16 0.20 -0.04 1.89 2.07 1nlxG1 ILE 1698 HG12 -0.10 -0.03 -0.07 -0.04 1.49 1.25 1nlxG1 ILE 1698 HG13 -0.06 -0.05 0.06 -0.04 1.21 1.12 1nlxG1 ILE 1698 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1nlxG1 ILE 1698 HD13 -0.07 0.01 0.01 -0.04 0.88 0.78 1nlxG1 ALA 1699 H -0.07 0.41 -0.46 -0.55 8.40 7.74 1nlxG1 ALA 1699 HA -0.03 0.02 0.46 -0.75 4.34 4.03 1nlxG1 ALA 1699 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 1nlxG1 GLY 1700 H -0.04 0.49 -0.37 -0.55 8.43 7.97 1nlxG1 GLY 1700 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 1nlxG1 GLY 1700 HA3 -0.02 0.03 0.59 -0.51 4.01 4.11 1nlxG1 THR 1701 H -0.03 0.56 -0.05 -0.55 8.28 8.21 1nlxG1 THR 1701 HA -0.01 0.08 0.54 -0.75 4.39 4.25 1nlxG1 THR 1701 HB -0.02 0.02 0.07 -0.04 4.32 4.34 1nlxG1 THR 1701 HG23 -0.01 -0.04 -0.21 -0.04 1.22 0.92 1nlxG1 PRO 1702 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1nlxG1 PRO 1702 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 1nlxG1 PRO 1702 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1nlxG1 PRO 1702 HG2 -0.00 -0.09 0.10 -0.04 2.03 2.00 1nlxG1 PRO 1702 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1nlxG1 PRO 1702 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1nlxG1 PRO 1702 HD3 -0.01 0.30 0.26 -0.04 3.65 4.16 1nlxG1 GLU 1703 H -0.00 0.15 -0.18 -0.55 8.60 8.02 1nlxG1 GLU 1703 HA 0.01 0.09 0.70 -0.75 4.29 4.33 1nlxG1 GLU 1703 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1nlxG1 GLU 1703 HB3 0.01 -0.02 0.03 -0.04 1.99 1.98 1nlxG1 GLU 1703 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.18 1nlxG1 GLU 1703 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1nlxG1 VAL 1704 H 0.01 0.25 0.04 -0.55 8.24 8.00 1nlxG1 VAL 1704 HA -0.02 0.20 0.60 -0.75 4.13 4.17 1nlxG1 VAL 1704 HB -0.03 0.04 0.05 -0.04 2.12 2.14 1nlxG1 VAL 1704 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1nlxG1 VAL 1704 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.76 1nlxG1 HIS 1705 H 0.09 -0.02 -0.18 -0.55 8.41 7.74 1nlxG1 HIS 1705 HA -0.04 0.27 0.91 -0.75 4.63 5.02 1nlxG1 HIS 1705 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.20 1nlxG1 HIS 1705 HB3 -0.02 -0.07 0.13 -0.04 3.20 3.19 1nlxG1 HIS 1705 HD2 -0.02 -0.04 -0.14 -0.04 6.97 6.73 1nlxG1 HIS 1705 HE1 -0.05 -0.00 -0.04 -0.04 7.75 7.62 1nlxG1 ALA 1706 H 0.08 0.14 0.07 -0.55 8.40 8.15 1nlxG1 ALA 1706 HA -0.07 0.16 0.28 -0.75 4.34 3.96 1nlxG1 ALA 1706 HB3 -0.15 0.01 -0.05 -0.04 1.41 1.17 1nlxG1 VAL 1707 H -0.03 0.18 0.03 -0.55 8.24 7.87 1nlxG1 VAL 1707 HA 0.01 0.21 0.62 -0.75 4.13 4.22 1nlxG1 VAL 1707 HB -0.01 0.02 0.04 -0.04 2.12 2.13 1nlxG1 VAL 1707 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1nlxG1 VAL 1707 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72