============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 21 1.000 53.267 69.786 -13.391 -99.200 -91.000 TYR 26 0.840 55.810 66.258 -7.659 -99.200 -91.000 PHE 29 1.000 44.424 67.754 -2.551 -99.200 -91.000 TYR 82 0.840 55.744 88.338 -23.224 -99.200 -91.000 HIS 99 0.900 57.536 85.577 -12.940 -99.200 -91.000 PHE 100 1.000 59.410 80.747 -16.563 -99.200 -91.000 PHE 104 1.000 50.963 76.783 -19.129 -99.200 -91.000 TYR 116 0.840 61.022 77.021 -8.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f51G1 ASN 1603 HA 0.02 -0.09 0.11 -0.75 4.76 4.05 1f51G1 GLU 1604 H 0.15 0.13 0.32 -0.55 8.60 8.65 1f51G1 GLU 1604 HA 0.11 0.09 0.56 -0.75 4.29 4.30 1f51G1 GLU 1604 HB2 0.44 0.04 -0.07 -0.04 2.09 2.46 1f51G1 GLU 1604 HB3 0.21 0.01 -0.03 -0.04 1.99 2.14 1f51G1 GLU 1604 HG2 0.09 -0.05 0.17 -0.04 2.34 2.51 1f51G1 GLU 1604 HG3 0.11 0.13 -0.02 -0.04 2.34 2.52 1f51G1 LYS 1605 H 0.09 0.18 0.17 -0.55 8.42 8.31 1f51G1 LYS 1605 HA 0.15 0.24 1.01 -0.75 4.32 4.98 1f51G1 LYS 1605 HB2 0.07 -0.10 0.16 -0.04 1.87 1.96 1f51G1 LYS 1605 HB3 0.21 -0.02 -0.06 -0.04 1.79 1.88 1f51G1 LYS 1605 HG2 0.29 -0.03 -0.08 -0.04 1.46 1.60 1f51G1 LYS 1605 HG3 0.13 -0.11 -0.01 -0.04 1.46 1.43 1f51G1 LYS 1605 HD2 0.04 -0.01 0.09 -0.04 1.69 1.77 1f51G1 LYS 1605 HD3 0.01 0.13 -0.10 -0.04 1.68 1.68 1f51G1 LYS 1605 HE2 0.08 -0.09 -0.01 -0.04 2.99 2.92 1f51G1 LYS 1605 HE3 0.01 0.14 0.05 -0.04 2.99 3.15 1f51G1 ILE 1606 H 0.11 0.81 0.42 -0.55 8.25 9.04 1f51G1 ILE 1606 HA -0.02 0.22 0.92 -0.75 4.18 4.55 1f51G1 ILE 1606 HB -0.08 -0.01 0.07 -0.04 1.89 1.83 1f51G1 ILE 1606 HG12 -0.17 0.13 -0.02 -0.04 1.49 1.38 1f51G1 ILE 1606 HG13 -0.20 -0.06 -0.61 -0.04 1.21 0.30 1f51G1 ILE 1606 HG23 -0.15 0.03 -0.12 -0.04 0.93 0.65 1f51G1 ILE 1606 HD13 -0.54 -0.02 -0.13 -0.04 0.88 0.16 1f51G1 LEU 1607 H 0.02 0.27 0.29 -0.55 8.37 8.40 1f51G1 LEU 1607 HA 0.11 0.47 0.88 -0.75 4.35 5.05 1f51G1 LEU 1607 HB2 0.08 0.00 0.03 -0.04 1.64 1.72 1f51G1 LEU 1607 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 1f51G1 LEU 1607 HG 0.03 -0.08 -0.29 -0.04 1.64 1.26 1f51G1 LEU 1607 HD13 0.07 -0.11 -0.10 -0.04 0.93 0.75 1f51G1 LEU 1607 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 1f51G1 ILE 1608 H 0.06 0.39 0.28 -0.55 8.25 8.43 1f51G1 ILE 1608 HA 0.02 0.54 0.89 -0.75 4.18 4.88 1f51G1 ILE 1608 HB 0.04 -0.11 0.09 -0.04 1.89 1.87 1f51G1 ILE 1608 HG12 0.06 0.03 -0.50 -0.04 1.49 1.04 1f51G1 ILE 1608 HG13 0.07 -0.04 -0.16 -0.04 1.21 1.04 1f51G1 ILE 1608 HG23 0.02 -0.06 -0.04 -0.04 0.93 0.81 1f51G1 ILE 1608 HD13 0.04 0.14 -0.10 -0.04 0.88 0.92 1f51G1 VAL 1609 H 0.03 0.33 0.31 -0.55 8.24 8.35 1f51G1 VAL 1609 HA 0.03 0.74 0.99 -0.75 4.13 5.14 1f51G1 VAL 1609 HB 0.02 -0.08 0.06 -0.04 2.12 2.08 1f51G1 VAL 1609 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.61 1f51G1 VAL 1609 HG23 0.02 -0.04 -0.33 -0.04 0.95 0.56 1f51G1 ASP 1610 H 0.04 0.23 0.12 -0.55 8.40 8.24 1f51G1 ASP 1610 HA 0.05 0.10 0.85 -0.75 4.63 4.88 1f51G1 ASP 1610 HB2 0.06 0.03 0.01 -0.04 2.71 2.76 1f51G1 ASP 1610 HB3 0.06 0.09 0.08 -0.04 2.70 2.89 1f51G1 ASP 1611 H 0.04 0.14 0.22 -0.55 8.40 8.26 1f51G1 ASP 1611 HA 0.03 0.22 0.79 -0.75 4.63 4.92 1f51G1 ASP 1611 HB2 0.02 0.00 0.20 -0.04 2.71 2.89 1f51G1 ASP 1611 HB3 0.03 0.07 0.17 -0.04 2.70 2.92 1f51G1 GLN 1612 H 0.05 -0.00 -0.06 -0.55 8.47 7.91 1f51G1 GLN 1612 HA 0.03 0.13 0.68 -0.75 4.36 4.46 1f51G1 GLN 1612 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 1f51G1 GLN 1612 HB3 0.07 -0.05 0.11 -0.04 2.02 2.10 1f51G1 GLN 1612 HG2 0.05 0.03 -0.01 -0.04 2.40 2.43 1f51G1 GLN 1612 HG3 0.04 -0.08 -0.07 -0.04 2.39 2.24 1f51G1 GLN 1612 HE21 0.02 0.06 0.02 -0.04 6.97 7.02 1f51G1 GLN 1612 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 1f51G1 SER 1613 H 0.03 0.23 0.14 -0.55 8.46 8.31 1f51G1 SER 1613 HA 0.03 0.14 0.31 -0.75 4.49 4.21 1f51G1 SER 1613 HB2 0.02 -0.06 0.23 -0.04 3.95 4.10 1f51G1 SER 1613 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 1f51G1 GLY 1614 H 0.02 0.20 0.08 -0.55 8.43 8.19 1f51G1 GLY 1614 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 1f51G1 GLY 1614 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 1f51G1 ILE 1615 H 0.06 -0.01 -0.77 -0.55 8.25 6.98 1f51G1 ILE 1615 HA 0.10 0.04 0.47 -0.75 4.18 4.04 1f51G1 ILE 1615 HB 0.10 0.15 0.14 -0.04 1.89 2.24 1f51G1 ILE 1615 HG12 0.22 0.03 -0.03 -0.04 1.49 1.67 1f51G1 ILE 1615 HG13 0.10 -0.11 -0.09 -0.04 1.21 1.07 1f51G1 ILE 1615 HG23 0.18 0.00 -0.12 -0.04 0.93 0.95 1f51G1 ILE 1615 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.97 1f51G1 ARG 1616 H 0.05 0.47 0.28 -0.55 8.46 8.70 1f51G1 ARG 1616 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1f51G1 ARG 1616 HB2 0.04 0.08 0.11 -0.04 1.90 2.09 1f51G1 ARG 1616 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 1f51G1 ARG 1616 HG2 0.03 -0.03 -0.09 -0.04 1.67 1.54 1f51G1 ARG 1616 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 1f51G1 ARG 1616 HD2 0.04 -0.17 -0.11 -0.04 3.22 2.93 1f51G1 ARG 1616 HD3 0.04 -0.21 0.02 -0.04 3.22 3.03 1f51G1 ILE 1617 H 0.02 0.50 -0.68 -0.55 8.25 7.55 1f51G1 ILE 1617 HA 0.01 0.08 0.38 -0.75 4.18 3.90 1f51G1 ILE 1617 HB 0.01 -0.13 -0.26 -0.04 1.89 1.47 1f51G1 ILE 1617 HG12 0.01 0.07 -0.08 -0.04 1.49 1.45 1f51G1 ILE 1617 HG13 0.02 -0.06 -0.22 -0.04 1.21 0.90 1f51G1 ILE 1617 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 1f51G1 ILE 1617 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 1f51G1 LEU 1618 H 0.01 1.07 0.11 -0.55 8.37 9.02 1f51G1 LEU 1618 HA -0.02 -0.06 0.40 -0.75 4.35 3.91 1f51G1 LEU 1618 HB2 0.02 0.17 0.23 -0.04 1.64 2.02 1f51G1 LEU 1618 HB3 0.02 -0.05 0.16 -0.04 1.64 1.74 1f51G1 LEU 1618 HG -0.02 -0.02 0.11 -0.04 1.64 1.66 1f51G1 LEU 1618 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1f51G1 LEU 1618 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.69 1f51G1 LEU 1619 H -0.01 0.78 -0.48 -0.55 8.37 8.11 1f51G1 LEU 1619 HA -0.17 -0.08 0.33 -0.75 4.35 3.68 1f51G1 LEU 1619 HB2 0.02 0.14 0.02 -0.04 1.64 1.79 1f51G1 LEU 1619 HB3 0.10 0.04 -0.14 -0.04 1.64 1.60 1f51G1 LEU 1619 HG -0.03 0.03 -0.22 -0.04 1.64 1.37 1f51G1 LEU 1619 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1f51G1 LEU 1619 HD23 -0.08 -0.03 -0.14 -0.04 0.89 0.60 1f51G1 ASN 1620 H -0.01 0.38 -0.23 -0.55 8.53 8.13 1f51G1 ASN 1620 HA 0.02 0.07 0.27 -0.75 4.76 4.36 1f51G1 ASN 1620 HB2 -0.01 0.16 0.21 -0.04 2.88 3.21 1f51G1 ASN 1620 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.67 1f51G1 ASN 1620 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 1f51G1 ASN 1620 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.65 1f51G1 GLU 1621 H -0.05 0.22 -0.27 -0.55 8.60 7.95 1f51G1 GLU 1621 HA -0.04 0.01 0.32 -0.75 4.29 3.82 1f51G1 GLU 1621 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.04 1f51G1 GLU 1621 HB3 -0.07 0.13 0.16 -0.04 1.99 2.17 1f51G1 GLU 1621 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 1f51G1 GLU 1621 HG3 -0.11 0.03 -0.14 -0.04 2.34 2.08 1f51G1 VAL 1622 H -0.24 0.41 0.02 -0.55 8.24 7.88 1f51G1 VAL 1622 HA -0.24 -0.04 0.29 -0.75 4.13 3.39 1f51G1 VAL 1622 HB -1.73 0.09 -0.06 -0.04 2.12 0.38 1f51G1 VAL 1622 HG13 -0.40 -0.04 -0.04 -0.04 0.97 0.45 1f51G1 VAL 1622 HG23 -0.32 0.07 0.04 -0.04 0.95 0.70 1f51G1 PHE 1623 H -0.23 0.52 -0.55 -0.55 8.34 7.53 1f51G1 PHE 1623 HA 0.12 0.03 0.90 -0.75 4.62 4.92 1f51G1 PHE 1623 HB2 0.04 0.14 0.01 -0.04 3.15 3.29 1f51G1 PHE 1623 HB3 0.15 0.01 0.05 -0.04 3.06 3.22 1f51G1 PHE 1623 HD2 0.03 0.09 -0.15 -0.04 7.28 7.21 1f51G1 PHE 1623 HE2 -0.05 -0.09 -0.15 -0.04 7.38 7.05 1f51G1 PHE 1623 HZ -0.07 -0.14 -0.31 -0.04 7.32 6.76 1f51G1 ASN 1624 H 0.03 0.39 -0.01 -0.55 8.53 8.39 1f51G1 ASN 1624 HA 0.06 0.29 0.95 -0.75 4.76 5.30 1f51G1 ASN 1624 HB2 -0.00 0.31 0.13 -0.04 2.88 3.28 1f51G1 ASN 1624 HB3 -0.01 -0.11 0.00 -0.04 2.79 2.63 1f51G1 ASN 1624 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.92 1f51G1 ASN 1624 HD22 -0.02 -0.05 -0.03 -0.04 7.74 7.60 1f51G1 LYS 1625 H 0.02 0.12 0.13 -0.55 8.42 8.14 1f51G1 LYS 1625 HA -0.03 0.26 0.91 -0.75 4.32 4.71 1f51G1 LYS 1625 HB2 -0.01 0.02 0.10 -0.04 1.87 1.93 1f51G1 LYS 1625 HB3 -0.01 0.02 0.03 -0.04 1.79 1.78 1f51G1 LYS 1625 HG2 -0.02 0.00 0.06 -0.04 1.46 1.46 1f51G1 LYS 1625 HG3 -0.02 0.07 -0.04 -0.04 1.46 1.43 1f51G1 LYS 1625 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1f51G1 LYS 1625 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1f51G1 LYS 1625 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 1f51G1 LYS 1625 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 1f51G1 GLU 1626 H 0.06 0.08 -0.09 -0.55 8.60 8.11 1f51G1 GLU 1626 HA -0.04 0.10 0.54 -0.75 4.29 4.14 1f51G1 GLU 1626 HB2 0.30 -0.02 0.02 -0.04 2.09 2.35 1f51G1 GLU 1626 HB3 0.10 0.07 0.06 -0.04 1.99 2.17 1f51G1 GLU 1626 HG2 0.17 0.06 0.09 -0.04 2.34 2.62 1f51G1 GLU 1626 HG3 0.31 -0.02 0.03 -0.04 2.34 2.62 1f51G1 GLY 1627 H -0.13 -0.06 -0.83 -0.55 8.43 6.87 1f51G1 GLY 1627 HA2 -0.15 0.04 0.12 -0.51 4.01 3.52 1f51G1 GLY 1627 HA3 -0.29 0.15 0.52 -0.51 4.01 3.87 1f51G1 TYR 1628 H -0.07 -0.04 -0.21 -0.55 8.29 7.42 1f51G1 TYR 1628 HA 0.02 0.09 1.11 -0.75 4.56 5.02 1f51G1 TYR 1628 HB2 0.06 0.12 -0.06 -0.04 3.06 3.13 1f51G1 TYR 1628 HB3 0.02 0.15 0.07 -0.04 2.98 3.17 1f51G1 TYR 1628 HD2 0.05 -0.06 -0.15 -0.04 7.15 6.95 1f51G1 TYR 1628 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 1f51G1 GLN 1629 H 0.19 1.72 0.57 -0.55 8.47 10.40 1f51G1 GLN 1629 HA -0.02 0.07 0.78 -0.75 4.36 4.43 1f51G1 GLN 1629 HB2 0.14 -0.01 -0.23 -0.04 2.15 2.01 1f51G1 GLN 1629 HB3 0.01 -0.05 -0.08 -0.04 2.02 1.86 1f51G1 GLN 1629 HG2 0.00 0.05 -0.07 -0.04 2.40 2.34 1f51G1 GLN 1629 HG3 0.07 -0.04 -0.16 -0.04 2.39 2.23 1f51G1 GLN 1629 HE21 0.09 -0.01 -0.05 -0.04 6.97 6.96 1f51G1 GLN 1629 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.57 1f51G1 THR 1630 H -0.15 0.15 0.11 -0.55 8.28 7.85 1f51G1 THR 1630 HA 0.04 0.52 1.14 -0.75 4.39 5.34 1f51G1 THR 1630 HB 0.04 -0.06 -0.07 -0.04 4.32 4.18 1f51G1 THR 1630 HG23 0.12 0.05 -0.22 -0.04 1.22 1.12 1f51G1 PHE 1631 H 0.22 0.28 -0.05 -0.55 8.34 8.24 1f51G1 PHE 1631 HA 0.02 0.06 0.78 -0.75 4.62 4.73 1f51G1 PHE 1631 HB2 0.01 -0.03 0.04 -0.04 3.15 3.13 1f51G1 PHE 1631 HB3 0.01 0.05 0.00 -0.04 3.06 3.08 1f51G1 PHE 1631 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 1f51G1 PHE 1631 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1f51G1 PHE 1631 HZ 0.01 0.02 -0.06 -0.04 7.32 7.26 1f51G1 GLN 1632 H 0.06 0.13 0.16 -0.55 8.47 8.27 1f51G1 GLN 1632 HA 0.06 0.11 0.67 -0.75 4.36 4.45 1f51G1 GLN 1632 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 1f51G1 GLN 1632 HB3 0.04 -0.10 0.05 -0.04 2.02 1.97 1f51G1 GLN 1632 HG2 0.03 0.07 -0.03 -0.04 2.40 2.43 1f51G1 GLN 1632 HG3 0.01 0.11 -0.02 -0.04 2.39 2.45 1f51G1 GLN 1632 HE21 0.01 -0.11 -0.25 -0.04 6.97 6.58 1f51G1 GLN 1632 HE22 0.02 -0.07 -0.18 -0.04 7.69 7.42 1f51G1 ALA 1633 H 0.05 0.29 0.22 -0.55 8.40 8.42 1f51G1 ALA 1633 HA 0.04 -0.04 0.48 -0.75 4.34 4.07 1f51G1 ALA 1633 HB3 0.04 0.04 -0.19 -0.04 1.41 1.26 1f51G1 ALA 1634 H 0.03 0.02 0.16 -0.55 8.40 8.07 1f51G1 ALA 1634 HA 0.03 0.44 1.02 -0.75 4.34 5.08 1f51G1 ALA 1634 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 1f51G1 ASN 1635 H 0.02 -0.05 0.11 -0.55 8.53 8.05 1f51G1 ASN 1635 HA 0.02 0.40 1.01 -0.75 4.76 5.43 1f51G1 ASN 1635 HB2 0.01 -0.08 0.17 -0.04 2.88 2.94 1f51G1 ASN 1635 HB3 0.01 0.11 -0.05 -0.04 2.79 2.82 1f51G1 ASN 1635 HD21 0.01 0.05 0.02 -0.04 7.03 7.08 1f51G1 ASN 1635 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 1f51G1 GLY 1636 H 0.01 0.18 0.09 -0.55 8.43 8.16 1f51G1 GLY 1636 HA2 0.01 0.14 0.29 -0.51 4.01 3.94 1f51G1 GLY 1636 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 1f51G1 LEU 1637 H 0.01 0.06 -0.13 -0.55 8.37 7.76 1f51G1 LEU 1637 HA -0.00 0.15 0.50 -0.75 4.35 4.24 1f51G1 LEU 1637 HB2 0.00 -0.06 0.08 -0.04 1.64 1.63 1f51G1 LEU 1637 HB3 0.00 0.06 -0.07 -0.04 1.64 1.59 1f51G1 LEU 1637 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1f51G1 LEU 1637 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1f51G1 LEU 1637 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1f51G1 GLN 1638 H 0.01 -0.04 -0.19 -0.55 8.47 7.71 1f51G1 GLN 1638 HA 0.01 0.06 0.30 -0.75 4.36 3.98 1f51G1 GLN 1638 HB2 0.02 0.16 0.07 -0.04 2.15 2.36 1f51G1 GLN 1638 HB3 0.03 0.12 0.13 -0.04 2.02 2.25 1f51G1 GLN 1638 HG2 0.02 0.09 0.09 -0.04 2.40 2.55 1f51G1 GLN 1638 HG3 0.02 -0.26 0.14 -0.04 2.39 2.25 1f51G1 GLN 1638 HE21 0.02 0.12 0.04 -0.04 6.97 7.11 1f51G1 GLN 1638 HE22 0.02 0.04 0.06 -0.04 7.69 7.76 1f51G1 ALA 1639 H 0.01 0.32 -0.30 -0.55 8.40 7.88 1f51G1 ALA 1639 HA 0.01 0.07 0.32 -0.75 4.34 3.98 1f51G1 ALA 1639 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 1f51G1 LEU 1640 H -0.00 0.27 -0.09 -0.55 8.37 8.00 1f51G1 LEU 1640 HA -0.02 0.05 0.33 -0.75 4.35 3.96 1f51G1 LEU 1640 HB2 -0.01 -0.01 0.32 -0.04 1.64 1.90 1f51G1 LEU 1640 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 1f51G1 LEU 1640 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 1f51G1 LEU 1640 HD13 -0.01 0.12 0.08 -0.04 0.93 1.08 1f51G1 LEU 1640 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.69 1f51G1 ASP 1641 H -0.01 0.55 0.03 -0.55 8.40 8.42 1f51G1 ASP 1641 HA -0.03 0.05 0.47 -0.75 4.63 4.37 1f51G1 ASP 1641 HB2 -0.01 0.03 -0.05 -0.04 2.71 2.64 1f51G1 ASP 1641 HB3 -0.02 0.00 0.03 -0.04 2.70 2.68 1f51G1 ILE 1642 H -0.03 0.53 -0.22 -0.55 8.25 7.98 1f51G1 ILE 1642 HA -0.11 0.01 0.51 -0.75 4.18 3.84 1f51G1 ILE 1642 HB -0.03 0.11 0.17 -0.04 1.89 2.10 1f51G1 ILE 1642 HG12 0.00 -0.08 0.03 -0.04 1.49 1.39 1f51G1 ILE 1642 HG13 -0.00 -0.02 0.14 -0.04 1.21 1.28 1f51G1 ILE 1642 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1f51G1 ILE 1642 HD13 0.06 -0.06 -0.05 -0.04 0.88 0.79 1f51G1 VAL 1643 H -0.05 1.06 0.05 -0.55 8.24 8.75 1f51G1 VAL 1643 HA -0.08 -0.02 0.36 -0.75 4.13 3.64 1f51G1 VAL 1643 HB -0.03 0.13 0.15 -0.04 2.12 2.33 1f51G1 VAL 1643 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 1f51G1 VAL 1643 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 1f51G1 THR 1644 H -0.05 0.28 -0.39 -0.55 8.28 7.57 1f51G1 THR 1644 HA -0.04 0.08 0.54 -0.75 4.39 4.22 1f51G1 THR 1644 HB -0.04 -0.07 0.24 -0.04 4.32 4.42 1f51G1 THR 1644 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1f51G1 LYS 1645 H -0.06 0.84 0.21 -0.55 8.42 8.85 1f51G1 LYS 1645 HA -0.05 -0.03 0.39 -0.75 4.32 3.88 1f51G1 LYS 1645 HB2 -0.04 -0.12 0.15 -0.04 1.87 1.81 1f51G1 LYS 1645 HB3 -0.08 0.13 0.24 -0.04 1.79 2.04 1f51G1 LYS 1645 HG2 -0.10 0.08 -0.37 -0.04 1.46 1.03 1f51G1 LYS 1645 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1f51G1 LYS 1645 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1f51G1 LYS 1645 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1f51G1 LYS 1645 HE2 -0.07 0.04 -0.07 -0.04 2.99 2.86 1f51G1 LYS 1645 HE3 -0.11 0.04 -0.06 -0.04 2.99 2.81 1f51G1 GLU 1646 H -0.17 0.80 -0.16 -0.55 8.60 8.53 1f51G1 GLU 1646 HA -0.20 0.16 0.94 -0.75 4.29 4.43 1f51G1 GLU 1646 HB2 -0.53 0.11 0.00 -0.04 2.09 1.63 1f51G1 GLU 1646 HB3 -0.83 -0.07 -0.03 -0.04 1.99 1.02 1f51G1 GLU 1646 HG2 -0.32 -0.09 -0.21 -0.04 2.34 1.68 1f51G1 GLU 1646 HG3 -1.09 -0.09 -0.05 -0.04 2.34 1.06 1f51G1 ARG 1647 H -0.11 0.15 -0.42 -0.55 8.46 7.52 1f51G1 ARG 1647 HA -0.07 0.24 0.53 -0.75 4.34 4.30 1f51G1 ARG 1647 HB2 -0.06 -0.00 -0.22 -0.04 1.90 1.58 1f51G1 ARG 1647 HB3 -0.04 -0.06 0.13 -0.04 1.80 1.79 1f51G1 ARG 1647 HG2 -0.03 -0.10 0.02 -0.04 1.67 1.52 1f51G1 ARG 1647 HG3 -0.04 0.11 0.14 -0.04 1.67 1.83 1f51G1 ARG 1647 HD2 -0.04 0.19 0.07 -0.04 3.22 3.40 1f51G1 ARG 1647 HD3 -0.03 -0.09 0.00 -0.04 3.22 3.06 1f51G1 PRO 1648 HA -0.01 0.17 0.63 -0.51 4.44 4.72 1f51G1 PRO 1648 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.15 1f51G1 PRO 1648 HB3 0.00 -0.01 -0.13 -0.04 2.02 1.84 1f51G1 PRO 1648 HG2 -0.03 -0.00 -0.03 -0.04 2.03 1.92 1f51G1 PRO 1648 HG3 -0.03 -0.04 -0.07 -0.04 2.03 1.84 1f51G1 PRO 1648 HD2 -0.06 0.18 0.28 -0.04 3.68 4.04 1f51G1 PRO 1648 HD3 -0.11 0.11 -0.14 -0.04 3.65 3.48 1f51G1 ASP 1649 H -0.01 0.39 0.19 -0.55 8.40 8.42 1f51G1 ASP 1649 HA -0.03 0.15 0.94 -0.75 4.63 4.94 1f51G1 ASP 1649 HB2 -0.02 0.05 0.32 -0.04 2.71 3.02 1f51G1 ASP 1649 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 1f51G1 LEU 1650 H -0.05 0.05 -0.12 -0.55 8.37 7.71 1f51G1 LEU 1650 HA -0.10 0.05 0.44 -0.75 4.35 3.99 1f51G1 LEU 1650 HB2 -0.13 0.37 0.34 -0.04 1.64 2.18 1f51G1 LEU 1650 HB3 -0.15 -0.06 0.09 -0.04 1.64 1.47 1f51G1 LEU 1650 HG -0.15 0.04 0.08 -0.04 1.64 1.56 1f51G1 LEU 1650 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.59 1f51G1 LEU 1650 HD23 -0.13 -0.06 -0.28 -0.04 0.89 0.38 1f51G1 VAL 1651 H -0.08 0.73 0.37 -0.55 8.24 8.72 1f51G1 VAL 1651 HA -0.03 0.14 1.02 -0.75 4.13 4.50 1f51G1 VAL 1651 HB -0.03 -0.00 0.05 -0.04 2.12 2.09 1f51G1 VAL 1651 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.66 1f51G1 VAL 1651 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1f51G1 LEU 1652 H -0.02 0.56 0.10 -0.55 8.37 8.47 1f51G1 LEU 1652 HA -0.02 0.29 0.92 -0.75 4.35 4.79 1f51G1 LEU 1652 HB2 -0.04 0.24 0.16 -0.04 1.64 1.95 1f51G1 LEU 1652 HB3 -0.02 -0.14 -0.00 -0.04 1.64 1.44 1f51G1 LEU 1652 HG -0.03 -0.07 -0.07 -0.04 1.64 1.43 1f51G1 LEU 1652 HD13 -0.10 0.04 -0.19 -0.04 0.93 0.64 1f51G1 LEU 1652 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.66 1f51G1 LEU 1653 H 0.02 0.55 0.26 -0.55 8.37 8.65 1f51G1 LEU 1653 HA 0.03 -0.13 0.79 -0.75 4.35 4.28 1f51G1 LEU 1653 HB2 0.01 0.04 -0.11 -0.04 1.64 1.54 1f51G1 LEU 1653 HB3 0.01 0.08 -0.19 -0.04 1.64 1.50 1f51G1 LEU 1653 HG 0.03 -0.12 -0.52 -0.04 1.64 0.98 1f51G1 LEU 1653 HD13 0.02 0.08 -0.04 -0.04 0.93 0.95 1f51G1 LEU 1653 HD23 0.01 0.02 -0.19 -0.04 0.89 0.68 1f51G1 ASP 1654 H 0.04 0.69 0.13 -0.55 8.40 8.71 1f51G1 ASP 1654 HA 0.07 0.22 1.07 -0.75 4.63 5.24 1f51G1 ASP 1654 HB2 0.07 -0.05 0.06 -0.04 2.71 2.76 1f51G1 ASP 1654 HB3 0.05 0.05 0.30 -0.04 2.70 3.06 1f51G1 MET 1655 H 0.05 0.41 0.10 -0.55 8.47 8.48 1f51G1 MET 1655 HA 0.02 0.03 0.34 -0.75 4.52 4.17 1f51G1 MET 1655 HB2 0.04 0.01 0.02 -0.04 2.15 2.17 1f51G1 MET 1655 HB3 0.02 -0.04 0.02 -0.04 2.03 1.99 1f51G1 MET 1655 HG2 0.04 -0.00 -0.12 -0.04 2.63 2.50 1f51G1 MET 1655 HG3 0.02 0.05 -0.08 -0.04 2.56 2.51 1f51G1 MET 1655 HE3 -0.00 0.04 -0.07 -0.04 2.10 2.03 1f51G1 LYS 1656 H 0.04 0.11 -0.53 -0.55 8.42 7.48 1f51G1 LYS 1656 HA 0.02 0.19 0.90 -0.75 4.32 4.68 1f51G1 LYS 1656 HB2 0.03 -0.02 0.14 -0.04 1.87 1.98 1f51G1 LYS 1656 HB3 0.02 0.03 0.10 -0.04 1.79 1.91 1f51G1 LYS 1656 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 1f51G1 LYS 1656 HG3 0.03 -0.11 -0.12 -0.04 1.46 1.22 1f51G1 LYS 1656 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1f51G1 LYS 1656 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 1f51G1 LYS 1656 HE2 0.01 0.07 -0.03 -0.04 2.99 2.99 1f51G1 LYS 1656 HE3 0.02 -0.15 -0.02 -0.04 2.99 2.80 1f51G1 ILE 1657 H 0.02 0.26 -0.18 -0.55 8.25 7.80 1f51G1 ILE 1657 HA 0.02 0.10 0.85 -0.75 4.18 4.40 1f51G1 ILE 1657 HB 0.02 0.00 0.11 -0.04 1.89 1.98 1f51G1 ILE 1657 HG12 0.03 -0.12 0.02 -0.04 1.49 1.38 1f51G1 ILE 1657 HG13 0.03 0.39 0.05 -0.04 1.21 1.64 1f51G1 ILE 1657 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.79 1f51G1 ILE 1657 HD13 0.02 0.08 -0.04 -0.04 0.88 0.91 1f51G1 PRO 1658 HA 0.01 -0.01 0.45 -0.51 4.44 4.38 1f51G1 PRO 1658 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 1f51G1 PRO 1658 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1f51G1 PRO 1658 HG2 0.02 0.02 0.18 -0.04 2.03 2.21 1f51G1 PRO 1658 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 1f51G1 PRO 1658 HD2 0.02 0.04 0.31 -0.04 3.68 4.01 1f51G1 PRO 1658 HD3 0.02 0.24 0.19 -0.04 3.65 4.06 1f51G1 GLY 1659 H 0.01 0.15 0.10 -0.55 8.43 8.14 1f51G1 GLY 1659 HA2 0.01 0.01 0.38 -0.51 4.01 3.89 1f51G1 GLY 1659 HA3 0.01 0.16 0.88 -0.51 4.01 4.55 1f51G1 MET 1660 H 0.01 0.29 -0.05 -0.55 8.47 8.17 1f51G1 MET 1660 HA 0.00 0.16 0.89 -0.75 4.52 4.82 1f51G1 MET 1660 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 1f51G1 MET 1660 HB3 0.01 0.00 -0.04 -0.04 2.03 1.96 1f51G1 MET 1660 HG2 0.00 0.07 0.09 -0.04 2.63 2.76 1f51G1 MET 1660 HG3 0.00 -0.01 0.00 -0.04 2.56 2.51 1f51G1 MET 1660 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.97 1f51G1 ASP 1661 H 0.00 0.11 0.17 -0.55 8.40 8.14 1f51G1 ASP 1661 HA 0.01 0.24 0.70 -0.75 4.63 4.81 1f51G1 ASP 1661 HB2 0.00 -0.00 0.16 -0.04 2.71 2.82 1f51G1 ASP 1661 HB3 0.00 0.10 0.14 -0.04 2.70 2.91 1f51G1 GLY 1662 H 0.01 0.33 0.28 -0.55 8.43 8.50 1f51G1 GLY 1662 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 1f51G1 GLY 1662 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1f51G1 ILE 1663 H -0.00 0.05 -0.12 -0.55 8.25 7.63 1f51G1 ILE 1663 HA -0.01 0.24 0.60 -0.75 4.18 4.26 1f51G1 ILE 1663 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 1f51G1 ILE 1663 HG12 -0.01 -0.08 0.03 -0.04 1.49 1.39 1f51G1 ILE 1663 HG13 -0.01 0.06 0.05 -0.04 1.21 1.27 1f51G1 ILE 1663 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 1f51G1 ILE 1663 HD13 -0.02 0.05 0.04 -0.04 0.88 0.91 1f51G1 GLU 1664 H -0.00 0.09 -0.05 -0.55 8.60 8.09 1f51G1 GLU 1664 HA -0.01 0.11 0.51 -0.75 4.29 4.15 1f51G1 GLU 1664 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1f51G1 GLU 1664 HB3 -0.00 0.03 0.10 -0.04 1.99 2.07 1f51G1 GLU 1664 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1f51G1 GLU 1664 HG3 -0.00 0.03 -0.13 -0.04 2.34 2.19 1f51G1 ILE 1665 H -0.00 0.39 -0.20 -0.55 8.25 7.89 1f51G1 ILE 1665 HA -0.00 0.04 0.29 -0.75 4.18 3.76 1f51G1 ILE 1665 HB 0.00 0.18 0.03 -0.04 1.89 2.07 1f51G1 ILE 1665 HG12 0.00 -0.12 -0.01 -0.04 1.49 1.33 1f51G1 ILE 1665 HG13 0.00 0.09 0.10 -0.04 1.21 1.36 1f51G1 ILE 1665 HG23 0.00 0.01 -0.21 -0.04 0.93 0.69 1f51G1 ILE 1665 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1f51G1 LEU 1666 H -0.01 -0.03 -1.46 -0.55 8.37 6.33 1f51G1 LEU 1666 HA -0.01 0.13 0.65 -0.75 4.35 4.37 1f51G1 LEU 1666 HB2 -0.01 0.19 0.12 -0.04 1.64 1.90 1f51G1 LEU 1666 HB3 -0.01 0.16 0.29 -0.04 1.64 2.03 1f51G1 LEU 1666 HG -0.01 -0.02 -0.05 -0.04 1.64 1.52 1f51G1 LEU 1666 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1f51G1 LEU 1666 HD23 -0.02 -0.00 -0.29 -0.04 0.89 0.54 1f51G1 LYS 1667 H -0.01 0.71 0.28 -0.55 8.42 8.84 1f51G1 LYS 1667 HA -0.01 0.11 0.42 -0.75 4.32 4.08 1f51G1 LYS 1667 HB2 -0.01 -0.08 0.25 -0.04 1.87 1.99 1f51G1 LYS 1667 HB3 -0.01 0.02 0.00 -0.04 1.79 1.76 1f51G1 LYS 1667 HG2 -0.01 0.07 0.06 -0.04 1.46 1.55 1f51G1 LYS 1667 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 1f51G1 LYS 1667 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1f51G1 LYS 1667 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 1f51G1 LYS 1667 HE2 -0.01 -0.07 -0.10 -0.04 2.99 2.78 1f51G1 LYS 1667 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 1f51G1 ARG 1668 H -0.01 0.48 -0.01 -0.55 8.46 8.37 1f51G1 ARG 1668 HA -0.01 0.03 0.31 -0.75 4.34 3.91 1f51G1 ARG 1668 HB2 -0.01 0.13 0.02 -0.04 1.90 2.00 1f51G1 ARG 1668 HB3 -0.01 -0.00 -0.06 -0.04 1.80 1.69 1f51G1 ARG 1668 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1f51G1 ARG 1668 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.62 1f51G1 ARG 1668 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1f51G1 ARG 1668 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1f51G1 MET 1669 H -0.01 0.27 -0.95 -0.55 8.47 7.23 1f51G1 MET 1669 HA -0.02 0.02 0.52 -0.75 4.52 4.29 1f51G1 MET 1669 HB2 -0.01 0.38 0.14 -0.04 2.15 2.62 1f51G1 MET 1669 HB3 -0.02 -0.03 -0.08 -0.04 2.03 1.85 1f51G1 MET 1669 HG2 -0.02 -0.08 -0.06 -0.04 2.63 2.43 1f51G1 MET 1669 HG3 -0.01 0.01 -0.06 -0.04 2.56 2.46 1f51G1 MET 1669 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 1f51G1 LYS 1670 H -0.02 0.48 0.11 -0.55 8.42 8.44 1f51G1 LYS 1670 HA -0.02 0.11 0.27 -0.75 4.32 3.92 1f51G1 LYS 1670 HB2 -0.01 0.02 0.25 -0.04 1.87 2.09 1f51G1 LYS 1670 HB3 -0.01 -0.05 -0.09 -0.04 1.79 1.59 1f51G1 LYS 1670 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1f51G1 LYS 1670 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1f51G1 LYS 1670 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 1f51G1 LYS 1670 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1f51G1 LYS 1670 HE2 -0.03 0.04 0.05 -0.04 2.99 3.01 1f51G1 LYS 1670 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1f51G1 VAL 1671 H -0.01 0.35 -0.52 -0.55 8.24 7.51 1f51G1 VAL 1671 HA -0.01 -0.03 0.23 -0.75 4.13 3.57 1f51G1 VAL 1671 HB -0.01 0.35 0.01 -0.04 2.12 2.42 1f51G1 VAL 1671 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.79 1f51G1 VAL 1671 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1f51G1 ILE 1672 H -0.02 0.31 -0.40 -0.55 8.25 7.60 1f51G1 ILE 1672 HA -0.02 -0.02 0.47 -0.75 4.18 3.86 1f51G1 ILE 1672 HB -0.02 0.07 0.20 -0.04 1.89 2.10 1f51G1 ILE 1672 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 1f51G1 ILE 1672 HG13 -0.02 0.14 0.15 -0.04 1.21 1.44 1f51G1 ILE 1672 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1f51G1 ILE 1672 HD13 -0.02 -0.05 0.01 -0.04 0.88 0.79 1f51G1 ASP 1673 H -0.02 0.34 0.02 -0.55 8.40 8.19 1f51G1 ASP 1673 HA -0.02 0.14 0.97 -0.75 4.63 4.98 1f51G1 ASP 1673 HB2 -0.03 0.00 0.18 -0.04 2.71 2.82 1f51G1 ASP 1673 HB3 -0.02 -0.09 0.07 -0.04 2.70 2.62 1f51G1 GLU 1674 H -0.02 0.22 0.03 -0.55 8.60 8.29 1f51G1 GLU 1674 HA -0.02 0.20 0.36 -0.75 4.29 4.08 1f51G1 GLU 1674 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.01 1f51G1 GLU 1674 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1f51G1 GLU 1674 HG2 -0.01 0.01 0.18 -0.04 2.34 2.48 1f51G1 GLU 1674 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.27 1f51G1 ASN 1675 H -0.02 0.03 -0.48 -0.55 8.53 7.52 1f51G1 ASN 1675 HA -0.02 0.20 0.82 -0.75 4.76 5.00 1f51G1 ASN 1675 HB2 -0.02 0.00 -0.00 -0.04 2.88 2.82 1f51G1 ASN 1675 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 1f51G1 ASN 1675 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1f51G1 ASN 1675 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1f51G1 ILE 1676 H -0.03 0.62 -0.10 -0.55 8.25 8.19 1f51G1 ILE 1676 HA -0.04 -0.02 0.36 -0.75 4.18 3.73 1f51G1 ILE 1676 HB -0.03 0.10 0.17 -0.04 1.89 2.09 1f51G1 ILE 1676 HG12 -0.03 -0.08 -0.15 -0.04 1.49 1.19 1f51G1 ILE 1676 HG13 -0.04 -0.03 -0.35 -0.04 1.21 0.75 1f51G1 ILE 1676 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1f51G1 ILE 1676 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1f51G1 ARG 1677 H -0.06 0.10 0.17 -0.55 8.46 8.13 1f51G1 ARG 1677 HA -0.07 0.25 0.80 -0.75 4.34 4.57 1f51G1 ARG 1677 HB2 -0.10 -0.04 0.16 -0.04 1.90 1.88 1f51G1 ARG 1677 HB3 -0.16 -0.11 0.08 -0.04 1.80 1.57 1f51G1 ARG 1677 HG2 -0.08 0.05 0.03 -0.04 1.67 1.63 1f51G1 ARG 1677 HG3 -0.06 0.22 0.08 -0.04 1.67 1.87 1f51G1 ARG 1677 HD2 -0.15 -0.09 0.07 -0.04 3.22 3.00 1f51G1 ARG 1677 HD3 -0.06 -0.02 0.05 -0.04 3.22 3.16 1f51G1 VAL 1678 H -0.06 0.30 0.07 -0.55 8.24 8.00 1f51G1 VAL 1678 HA -0.05 0.28 1.19 -0.75 4.13 4.79 1f51G1 VAL 1678 HB -0.03 -0.01 0.05 -0.04 2.12 2.10 1f51G1 VAL 1678 HG13 -0.01 -0.04 -0.31 -0.04 0.97 0.57 1f51G1 VAL 1678 HG23 -0.03 0.04 -0.30 -0.04 0.95 0.62 1f51G1 ILE 1679 H -0.07 0.55 0.25 -0.55 8.25 8.43 1f51G1 ILE 1679 HA 0.01 0.08 0.40 -0.75 4.18 3.92 1f51G1 ILE 1679 HB -0.03 0.03 0.10 -0.04 1.89 1.95 1f51G1 ILE 1679 HG12 -0.16 -0.17 -0.09 -0.04 1.49 1.03 1f51G1 ILE 1679 HG13 -0.16 0.09 -0.02 -0.04 1.21 1.07 1f51G1 ILE 1679 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.79 1f51G1 ILE 1679 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.70 1f51G1 ILE 1680 H 0.12 0.20 0.23 -0.55 8.25 8.26 1f51G1 ILE 1680 HA 0.06 0.25 1.17 -0.75 4.18 4.91 1f51G1 ILE 1680 HB 0.05 -0.13 -0.11 -0.04 1.89 1.67 1f51G1 ILE 1680 HG12 0.12 -0.13 0.01 -0.04 1.49 1.45 1f51G1 ILE 1680 HG13 0.02 0.04 0.00 -0.04 1.21 1.23 1f51G1 ILE 1680 HG23 0.02 0.06 -0.22 -0.04 0.93 0.74 1f51G1 ILE 1680 HD13 0.05 0.01 0.15 -0.04 0.88 1.06 1f51G1 MET 1681 H 0.08 0.86 0.43 -0.55 8.47 9.30 1f51G1 MET 1681 HA 0.15 0.29 0.93 -0.75 4.52 5.15 1f51G1 MET 1681 HB2 0.12 -0.02 0.20 -0.04 2.15 2.41 1f51G1 MET 1681 HB3 0.19 -0.05 0.06 -0.04 2.03 2.19 1f51G1 MET 1681 HG2 0.22 0.17 0.00 -0.04 2.63 2.98 1f51G1 MET 1681 HG3 0.10 -0.01 -0.15 -0.04 2.56 2.46 1f51G1 MET 1681 HE3 0.04 -0.01 -0.34 -0.04 2.10 1.75 1f51G1 THR 1682 H 0.12 0.26 0.12 -0.55 8.28 8.23 1f51G1 THR 1682 HA 0.06 0.06 0.82 -0.75 4.39 4.57 1f51G1 THR 1682 HB 0.03 -0.08 0.05 -0.04 4.32 4.28 1f51G1 THR 1682 HG23 0.05 0.02 -0.22 -0.04 1.22 1.03 1f51G1 ALA 1683 H 0.04 0.08 0.06 -0.55 8.40 8.03 1f51G1 ALA 1683 HA 0.06 0.10 0.43 -0.75 4.34 4.18 1f51G1 ALA 1683 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1f51G1 TYR 1684 H 0.13 0.17 0.06 -0.55 8.29 8.10 1f51G1 TYR 1684 HA -0.01 0.14 0.73 -0.75 4.56 4.66 1f51G1 TYR 1684 HB2 -0.03 0.01 0.06 -0.04 3.06 3.06 1f51G1 TYR 1684 HB3 -0.02 0.01 0.20 -0.04 2.98 3.13 1f51G1 TYR 1684 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.06 1f51G1 TYR 1684 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1f51G1 GLY 1685 H -0.18 0.21 0.01 -0.55 8.43 7.93 1f51G1 GLY 1685 HA2 -0.27 -0.01 0.26 -0.51 4.01 3.48 1f51G1 GLY 1685 HA3 -0.25 0.29 0.89 -0.51 4.01 4.43 1f51G1 GLU 1686 H -0.07 0.14 -0.06 -0.55 8.60 8.06 1f51G1 GLU 1686 HA -0.05 0.22 0.71 -0.75 4.29 4.41 1f51G1 GLU 1686 HB2 -0.02 -0.05 -0.07 -0.04 2.09 1.91 1f51G1 GLU 1686 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 1f51G1 GLU 1686 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1f51G1 GLU 1686 HG3 -0.02 0.09 -0.27 -0.04 2.34 2.10 1f51G1 LEU 1687 H -0.06 0.33 0.05 -0.55 8.37 8.14 1f51G1 LEU 1687 HA -0.09 -0.02 0.55 -0.75 4.35 4.05 1f51G1 LEU 1687 HB2 -0.05 0.11 0.00 -0.04 1.64 1.67 1f51G1 LEU 1687 HB3 -0.06 0.02 0.11 -0.04 1.64 1.68 1f51G1 LEU 1687 HG -0.05 0.07 0.05 -0.04 1.64 1.67 1f51G1 LEU 1687 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 1f51G1 LEU 1687 HD23 -0.04 0.04 0.00 -0.04 0.89 0.85 1f51G1 ASP 1688 H -0.04 0.12 -0.32 -0.55 8.40 7.62 1f51G1 ASP 1688 HA -0.03 0.15 0.36 -0.75 4.63 4.36 1f51G1 ASP 1688 HB2 -0.02 0.02 -0.04 -0.04 2.71 2.62 1f51G1 ASP 1688 HB3 -0.02 0.08 0.12 -0.04 2.70 2.84 1f51G1 MET 1689 H -0.05 -0.44 -1.36 -0.55 8.47 6.08 1f51G1 MET 1689 HA -0.03 0.11 0.52 -0.75 4.52 4.37 1f51G1 MET 1689 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 1f51G1 MET 1689 HB3 -0.02 -0.04 -0.20 -0.04 2.03 1.73 1f51G1 MET 1689 HG2 -0.02 0.06 -0.43 -0.04 2.63 2.20 1f51G1 MET 1689 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.50 1f51G1 MET 1689 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 1f51G1 ILE 1690 H -0.08 -0.27 0.11 -0.55 8.25 7.46 1f51G1 ILE 1690 HA -0.18 0.25 0.74 -0.75 4.18 4.24 1f51G1 ILE 1690 HB -0.13 -0.22 0.29 -0.04 1.89 1.79 1f51G1 ILE 1690 HG12 -0.07 0.09 -0.10 -0.04 1.49 1.37 1f51G1 ILE 1690 HG13 -0.06 0.29 -0.16 -0.04 1.21 1.24 1f51G1 ILE 1690 HG23 -0.53 0.05 -0.03 -0.04 0.93 0.38 1f51G1 ILE 1690 HD13 -0.03 -0.04 -0.24 -0.04 0.88 0.53 1f51G1 GLN 1691 H -0.14 0.11 0.20 -0.55 8.47 8.10 1f51G1 GLN 1691 HA -0.11 0.19 0.38 -0.75 4.36 4.07 1f51G1 GLN 1691 HB2 -0.07 -0.11 0.16 -0.04 2.15 2.09 1f51G1 GLN 1691 HB3 -0.05 0.05 0.01 -0.04 2.02 1.99 1f51G1 GLN 1691 HG2 -0.02 0.00 0.05 -0.04 2.40 2.40 1f51G1 GLN 1691 HG3 -0.02 0.09 0.10 -0.04 2.39 2.52 1f51G1 GLN 1691 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 1f51G1 GLN 1691 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 1f51G1 GLU 1692 H -0.09 -0.37 -2.11 -0.55 8.60 5.48 1f51G1 GLU 1692 HA -0.04 0.16 0.46 -0.75 4.29 4.11 1f51G1 GLU 1692 HB2 -0.05 0.20 -0.16 -0.04 2.09 2.04 1f51G1 GLU 1692 HB3 -0.05 -0.09 -0.32 -0.04 1.99 1.49 1f51G1 GLU 1692 HG2 -0.03 0.02 -0.11 -0.04 2.34 2.18 1f51G1 GLU 1692 HG3 -0.03 0.14 -0.44 -0.04 2.34 1.97 1f51G1 SER 1693 H -0.05 0.33 -0.12 -0.55 8.46 8.07 1f51G1 SER 1693 HA -0.03 0.04 0.32 -0.75 4.49 4.07 1f51G1 SER 1693 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 1f51G1 SER 1693 HB3 -0.03 -0.03 0.16 -0.04 3.93 3.99 1f51G1 LYS 1694 H -0.06 0.12 -1.17 -0.55 8.42 6.76 1f51G1 LYS 1694 HA -0.03 0.20 0.52 -0.75 4.32 4.25 1f51G1 LYS 1694 HB2 -0.08 0.02 0.03 -0.04 1.87 1.80 1f51G1 LYS 1694 HB3 -0.05 0.08 -0.09 -0.04 1.79 1.68 1f51G1 LYS 1694 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1f51G1 LYS 1694 HG3 0.00 0.28 0.15 -0.04 1.46 1.85 1f51G1 LYS 1694 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1f51G1 LYS 1694 HD3 -0.03 -0.16 0.07 -0.04 1.68 1.52 1f51G1 LYS 1694 HE2 0.06 0.18 0.08 -0.04 2.99 3.26 1f51G1 LYS 1694 HE3 0.06 -0.10 0.04 -0.04 2.99 2.95 1f51G1 GLU 1695 H -0.03 1.24 -0.20 -0.55 8.60 9.07 1f51G1 GLU 1695 HA -0.02 0.09 0.65 -0.75 4.29 4.25 1f51G1 GLU 1695 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 1f51G1 GLU 1695 HB3 -0.02 -0.08 0.16 -0.04 1.99 2.02 1f51G1 GLU 1695 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.31 1f51G1 GLU 1695 HG3 -0.03 0.33 0.20 -0.04 2.34 2.80 1f51G1 LEU 1696 H -0.02 0.17 -0.81 -0.55 8.37 7.15 1f51G1 LEU 1696 HA -0.02 0.17 0.78 -0.75 4.35 4.53 1f51G1 LEU 1696 HB2 -0.02 -0.06 0.14 -0.04 1.64 1.66 1f51G1 LEU 1696 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.74 1f51G1 LEU 1696 HG -0.02 0.01 -0.29 -0.04 1.64 1.30 1f51G1 LEU 1696 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.79 1f51G1 LEU 1696 HD23 -0.01 0.02 0.05 -0.04 0.89 0.90 1f51G1 GLY 1697 H -0.02 0.14 -0.26 -0.55 8.43 7.74 1f51G1 GLY 1697 HA2 -0.02 0.02 0.23 -0.51 4.01 3.73 1f51G1 GLY 1697 HA3 -0.03 0.19 0.59 -0.51 4.01 4.25 1f51G1 ALA 1698 H -0.03 0.32 0.06 -0.55 8.40 8.20 1f51G1 ALA 1698 HA -0.04 -0.03 0.49 -0.75 4.34 4.01 1f51G1 ALA 1698 HB3 -0.02 -0.04 -0.14 -0.04 1.41 1.17 1f51G1 LEU 1699 H -0.12 0.00 0.03 -0.55 8.37 7.73 1f51G1 LEU 1699 HA -0.09 0.08 0.29 -0.75 4.35 3.87 1f51G1 LEU 1699 HB2 -0.46 -0.33 0.11 -0.04 1.64 0.93 1f51G1 LEU 1699 HB3 -0.72 0.04 0.03 -0.04 1.64 0.96 1f51G1 LEU 1699 HG -0.23 0.12 0.07 -0.04 1.64 1.56 1f51G1 LEU 1699 HD13 -0.20 -0.04 -0.06 -0.04 0.93 0.59 1f51G1 LEU 1699 HD23 -0.64 0.02 0.04 -0.04 0.89 0.27 1f51G1 THR 1700 H -0.10 0.00 -0.12 -0.55 8.28 7.52 1f51G1 THR 1700 HA 0.26 0.21 0.79 -0.75 4.39 4.90 1f51G1 THR 1700 HB 0.29 0.07 0.04 -0.04 4.32 4.67 1f51G1 THR 1700 HG23 0.11 -0.03 -0.01 -0.04 1.22 1.26 1f51G1 HIS 1701 H 0.23 0.21 -0.02 -0.55 8.41 8.29 1f51G1 HIS 1701 HA 0.10 -0.12 0.45 -0.75 4.63 4.31 1f51G1 HIS 1701 HB2 0.07 0.13 0.19 -0.04 3.26 3.62 1f51G1 HIS 1701 HB3 0.05 0.38 0.35 -0.04 3.20 3.93 1f51G1 HIS 1701 HD2 0.00 -0.06 -0.19 -0.04 6.97 6.69 1f51G1 HIS 1701 HE1 0.05 0.04 -0.06 -0.04 7.75 7.74 1f51G1 PHE 1702 H 0.20 0.32 0.11 -0.55 8.34 8.42 1f51G1 PHE 1702 HA -0.24 0.15 0.77 -0.75 4.62 4.54 1f51G1 PHE 1702 HB2 0.02 -0.07 -0.09 -0.04 3.15 2.96 1f51G1 PHE 1702 HB3 0.08 0.03 -0.04 -0.04 3.06 3.09 1f51G1 PHE 1702 HD2 -0.07 0.21 0.05 -0.04 7.28 7.42 1f51G1 PHE 1702 HE2 -0.02 0.00 0.02 -0.04 7.38 7.35 1f51G1 PHE 1702 HZ 0.00 0.00 0.01 -0.04 7.32 7.30 1f51G1 ALA 1703 H -0.31 0.14 0.12 -0.55 8.40 7.81 1f51G1 ALA 1703 HA 0.10 0.09 0.73 -0.75 4.34 4.50 1f51G1 ALA 1703 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1f51G1 LYS 1704 H 0.08 0.20 0.13 -0.55 8.42 8.28 1f51G1 LYS 1704 HA -0.13 -0.09 0.20 -0.75 4.32 3.55 1f51G1 LYS 1704 HB2 -0.10 0.10 0.06 -0.04 1.87 1.88 1f51G1 LYS 1704 HB3 -0.11 -0.05 0.16 -0.04 1.79 1.75 1f51G1 LYS 1704 HG2 0.05 0.17 0.14 -0.04 1.46 1.78 1f51G1 LYS 1704 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.43 1f51G1 LYS 1704 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1f51G1 LYS 1704 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1f51G1 LYS 1704 HE2 0.04 0.03 -0.02 -0.04 2.99 3.01 1f51G1 LYS 1704 HE3 0.07 -0.22 0.18 -0.04 2.99 2.97 1f51G1 PRO 1705 HA -0.65 -0.04 0.33 -0.51 4.44 3.57 1f51G1 PRO 1705 HB2 -0.21 0.13 0.20 -0.04 2.28 2.35 1f51G1 PRO 1705 HB3 -0.26 -0.02 0.12 -0.04 2.02 1.82 1f51G1 PRO 1705 HG2 -0.12 0.06 0.04 -0.04 2.03 1.96 1f51G1 PRO 1705 HG3 -0.14 -0.04 0.01 -0.04 2.03 1.81 1f51G1 PRO 1705 HD2 -0.12 0.11 0.25 -0.04 3.68 3.88 1f51G1 PRO 1705 HD3 -0.12 0.11 -0.75 -0.04 3.65 2.84 1f51G1 PHE 1706 H -1.81 0.00 -0.04 -0.55 8.34 5.94 1f51G1 PHE 1706 HA 0.11 0.17 0.16 -0.75 4.62 4.31 1f51G1 PHE 1706 HB2 0.09 -0.08 -0.08 -0.04 3.15 3.04 1f51G1 PHE 1706 HB3 0.14 0.10 -0.03 -0.04 3.06 3.23 1f51G1 PHE 1706 HD2 0.08 0.04 -0.15 -0.04 7.28 7.20 1f51G1 PHE 1706 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 1f51G1 PHE 1706 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.26 1f51G1 ASP 1707 H 0.22 0.16 -0.02 -0.55 8.40 8.22 1f51G1 ASP 1707 HA 0.08 0.27 0.93 -0.75 4.63 5.16 1f51G1 ASP 1707 HB2 0.06 0.13 0.06 -0.04 2.71 2.92 1f51G1 ASP 1707 HB3 0.10 -0.01 0.16 -0.04 2.70 2.91 1f51G1 ILE 1708 H 0.20 0.30 -0.27 -0.55 8.25 7.93 1f51G1 ILE 1708 HA 0.12 0.02 0.30 -0.75 4.18 3.87 1f51G1 ILE 1708 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 1f51G1 ILE 1708 HG12 0.13 0.05 0.01 -0.04 1.49 1.63 1f51G1 ILE 1708 HG13 0.05 0.07 -0.00 -0.04 1.21 1.28 1f51G1 ILE 1708 HG23 -0.04 0.04 -0.14 -0.04 0.93 0.75 1f51G1 ILE 1708 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.95 1f51G1 ASP 1709 H 0.04 0.15 -0.02 -0.55 8.40 8.02 1f51G1 ASP 1709 HA 0.03 0.05 0.37 -0.75 4.63 4.33 1f51G1 ASP 1709 HB2 0.02 0.05 0.11 -0.04 2.71 2.86 1f51G1 ASP 1709 HB3 0.02 0.03 0.14 -0.04 2.70 2.84 1f51G1 GLU 1710 H 0.07 0.55 -0.63 -0.55 8.60 8.05 1f51G1 GLU 1710 HA 0.02 0.20 1.05 -0.75 4.29 4.81 1f51G1 GLU 1710 HB2 0.02 -0.01 0.09 -0.04 2.09 2.16 1f51G1 GLU 1710 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 1f51G1 GLU 1710 HG2 0.09 0.56 0.14 -0.04 2.34 3.10 1f51G1 GLU 1710 HG3 0.10 -0.09 -0.16 -0.04 2.34 2.15 1f51G1 ILE 1711 H 0.10 0.52 0.09 -0.55 8.25 8.41 1f51G1 ILE 1711 HA 0.01 0.11 0.53 -0.75 4.18 4.07 1f51G1 ILE 1711 HB 0.17 0.06 0.04 -0.04 1.89 2.12 1f51G1 ILE 1711 HG12 0.20 -0.13 -0.19 -0.04 1.49 1.33 1f51G1 ILE 1711 HG13 0.08 -0.02 -0.09 -0.04 1.21 1.14 1f51G1 ILE 1711 HG23 0.13 0.02 -0.14 -0.04 0.93 0.90 1f51G1 ILE 1711 HD13 0.15 0.03 -0.09 -0.04 0.88 0.93 1f51G1 ARG 1712 H 0.15 0.41 -0.09 -0.55 8.46 8.37 1f51G1 ARG 1712 HA 0.58 0.11 0.30 -0.75 4.34 4.57 1f51G1 ARG 1712 HB2 0.13 -0.01 0.02 -0.04 1.90 2.00 1f51G1 ARG 1712 HB3 0.10 0.03 -0.01 -0.04 1.80 1.88 1f51G1 ARG 1712 HG2 0.14 0.03 -0.07 -0.04 1.67 1.72 1f51G1 ARG 1712 HG3 0.34 0.05 0.01 -0.04 1.67 2.02 1f51G1 ARG 1712 HD2 0.07 0.05 0.02 -0.04 3.22 3.31 1f51G1 ARG 1712 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1f51G1 ASP 1713 H 0.04 0.17 -0.32 -0.55 8.40 7.75 1f51G1 ASP 1713 HA -0.01 0.08 0.42 -0.75 4.63 4.37 1f51G1 ASP 1713 HB2 -0.03 0.09 0.04 -0.04 2.71 2.77 1f51G1 ASP 1713 HB3 -0.04 0.00 0.06 -0.04 2.70 2.68 1f51G1 ALA 1714 H -0.04 0.06 -0.84 -0.55 8.40 7.03 1f51G1 ALA 1714 HA -0.21 0.02 0.38 -0.75 4.34 3.77 1f51G1 ALA 1714 HB3 -0.15 0.06 0.13 -0.04 1.41 1.42 1f51G1 VAL 1715 H -0.12 0.44 -0.17 -0.55 8.24 7.85 1f51G1 VAL 1715 HA -0.01 0.09 0.63 -0.75 4.13 4.09 1f51G1 VAL 1715 HB -0.40 0.05 -0.03 -0.04 2.12 1.70 1f51G1 VAL 1715 HG13 -0.46 -0.01 -0.10 -0.04 0.97 0.36 1f51G1 VAL 1715 HG23 -0.47 0.04 -0.10 -0.04 0.95 0.39 1f51G1 LYS 1716 H -0.07 0.23 -0.25 -0.55 8.42 7.78 1f51G1 LYS 1716 HA 0.03 0.06 0.31 -0.75 4.32 3.97 1f51G1 LYS 1716 HB2 -0.05 0.16 0.31 -0.04 1.87 2.25 1f51G1 LYS 1716 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 1f51G1 LYS 1716 HG2 0.09 0.04 -0.01 -0.04 1.46 1.54 1f51G1 LYS 1716 HG3 0.04 -0.14 -0.31 -0.04 1.46 1.00 1f51G1 LYS 1716 HD2 0.04 0.06 -0.02 -0.04 1.69 1.73 1f51G1 LYS 1716 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 1f51G1 LYS 1716 HE2 0.00 -0.09 0.02 -0.04 2.99 2.88 1f51G1 LYS 1716 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 1f51G1 LYS 1717 H -0.14 0.35 -0.03 -0.55 8.42 8.05 1f51G1 LYS 1717 HA -0.09 0.01 0.32 -0.75 4.32 3.81 1f51G1 LYS 1717 HB2 -0.22 -0.03 0.01 -0.04 1.87 1.59 1f51G1 LYS 1717 HB3 -0.20 -0.04 0.10 -0.04 1.79 1.61 1f51G1 LYS 1717 HG2 -0.51 0.12 -0.02 -0.04 1.46 1.00 1f51G1 LYS 1717 HG3 -1.00 0.08 -0.19 -0.04 1.46 0.31 1f51G1 LYS 1717 HD2 -0.46 -0.03 -0.06 -0.04 1.69 1.11 1f51G1 LYS 1717 HD3 -0.34 -0.05 -0.01 -0.04 1.68 1.24 1f51G1 LYS 1717 HE2 -2.01 0.00 -0.03 -0.04 2.99 0.91 1f51G1 LYS 1717 HE3 -0.40 -0.07 -0.02 -0.04 2.99 2.46 1f51G1 TYR 1718 H -0.18 0.06 -0.72 -0.55 8.29 6.91 1f51G1 TYR 1718 HA -0.05 -0.00 0.35 -0.75 4.56 4.10 1f51G1 TYR 1718 HB2 -0.13 0.04 0.11 -0.04 3.06 3.04 1f51G1 TYR 1718 HB3 -0.10 -0.04 0.17 -0.04 2.98 2.97 1f51G1 TYR 1718 HD2 -0.08 0.10 0.03 -0.04 7.15 7.15 1f51G1 TYR 1718 HE2 -0.06 -0.07 -0.03 -0.04 6.85 6.65 1f51G1 LEU 1719 H 0.01 0.66 -0.41 -0.55 8.37 8.08 1f51G1 LEU 1719 HA -0.02 0.07 0.73 -0.75 4.35 4.38 1f51G1 LEU 1719 HB2 0.06 0.17 0.23 -0.04 1.64 2.06 1f51G1 LEU 1719 HB3 0.09 -0.01 0.08 -0.04 1.64 1.76 1f51G1 LEU 1719 HG 0.32 -0.08 -0.04 -0.04 1.64 1.80 1f51G1 LEU 1719 HD13 -0.11 0.00 -0.02 -0.04 0.93 0.77 1f51G1 LEU 1719 HD23 -0.40 -0.05 -0.19 -0.04 0.89 0.21 1f51G1 PRO 1720 HA 0.03 -0.05 0.30 -0.51 4.44 4.20 1f51G1 PRO 1720 HB2 0.02 0.09 0.02 -0.04 2.28 2.37 1f51G1 PRO 1720 HB3 0.01 -0.11 0.14 -0.04 2.02 2.03 1f51G1 PRO 1720 HG2 -0.00 0.01 0.17 -0.04 2.03 2.16 1f51G1 PRO 1720 HG3 0.01 0.00 0.15 -0.04 2.03 2.16 1f51G1 PRO 1720 HD2 0.01 0.02 0.25 -0.04 3.68 3.91 1f51G1 PRO 1720 HD3 -0.00 0.53 0.60 -0.04 3.65 4.74 1f51G1 LEU 1721 H 0.02 -0.00 0.08 -0.55 8.37 7.92 1f51G1 LEU 1721 HA 0.02 0.21 0.45 -0.75 4.35 4.27 1f51G1 LEU 1721 HB2 0.01 -0.03 0.12 -0.04 1.64 1.71 1f51G1 LEU 1721 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1f51G1 LEU 1721 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1f51G1 LEU 1721 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1f51G1 LEU 1721 HD23 0.01 0.03 -0.00 -0.04 0.89 0.88