============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 27 0.840 -25.295 -2.828 -16.216 -99.200 -91.000 HIS 46 0.900 -44.352 5.759 -1.688 -99.200 -91.000 PHE 52 1.000 -35.425 8.860 -15.150 -99.200 -91.000 HIS 57 0.900 -21.616 16.617 -22.199 -99.200 -91.000 TRP 64 1.040 -29.326 19.156 -15.584 -99.200 -91.000 TRP6 64 1.020 -29.316 17.157 -16.852 -99.200 -91.000 HIS 66 0.900 -24.109 23.953 -8.649 -99.200 -91.000 HIS 72 0.900 -35.927 19.754 -9.022 -99.200 -91.000 TYR 82 0.840 -19.148 11.487 -15.466 -99.200 -91.000 HIS 84 0.900 -17.407 3.463 -9.926 -99.200 -91.000 HIS 105 0.900 -23.613 3.013 -7.986 -99.200 -91.000 HIS 110 0.900 -19.932 -2.659 -2.770 -99.200 -91.000 PHE 115 1.000 -12.767 0.308 -12.948 -99.200 -91.000 HIS 117 0.900 -14.639 -3.922 -5.557 -99.200 -91.000 HIS 118 0.900 -13.971 5.644 -3.437 -99.200 -91.000 TYR 120 0.840 -13.606 10.251 -5.351 -99.200 -91.000 TYR 137 0.840 -32.645 4.147 -11.340 -99.200 -91.000 PHE 139 1.000 -35.834 -1.542 -2.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bt4I1 ARG 1602 HA 0.01 -0.19 0.19 -0.75 4.34 3.60 2bt4I1 ARG 1602 HB2 0.02 0.09 -0.08 -0.04 1.90 1.89 2bt4I1 ARG 1602 HB3 0.01 -0.00 -0.16 -0.04 1.80 1.60 2bt4I1 ARG 1602 HG2 0.00 -0.12 -0.04 -0.04 1.67 1.48 2bt4I1 ARG 1602 HG3 0.01 0.04 -0.07 -0.04 1.67 1.61 2bt4I1 ARG 1602 HD2 0.00 0.10 -0.54 -0.04 3.22 2.74 2bt4I1 ARG 1602 HD3 -0.02 -0.04 -0.27 -0.04 3.22 2.85 2bt4I1 SER 1603 H 0.01 -0.05 0.13 -0.55 8.46 8.00 2bt4I1 SER 1603 HA 0.01 0.52 0.92 -0.75 4.49 5.18 2bt4I1 SER 1603 HB2 0.01 -0.02 0.22 -0.04 3.95 4.13 2bt4I1 SER 1603 HB3 0.01 0.07 0.14 -0.04 3.93 4.11 2bt4I1 LEU 1604 H 0.02 0.30 0.18 -0.55 8.37 8.33 2bt4I1 LEU 1604 HA 0.02 0.16 0.53 -0.75 4.35 4.31 2bt4I1 LEU 1604 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 2bt4I1 LEU 1604 HB3 0.04 0.13 -0.21 -0.04 1.64 1.56 2bt4I1 LEU 1604 HG 0.04 -0.10 0.00 -0.04 1.64 1.54 2bt4I1 LEU 1604 HD13 0.03 0.02 -0.12 -0.04 0.93 0.81 2bt4I1 LEU 1604 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 2bt4I1 ALA 1605 H 0.01 0.02 -0.18 -0.55 8.40 7.71 2bt4I1 ALA 1605 HA 0.01 0.18 0.36 -0.75 4.34 4.14 2bt4I1 ALA 1605 HB3 0.01 -0.02 0.07 -0.04 1.41 1.42 2bt4I1 ASN 1606 H 0.00 0.13 -0.31 -0.55 8.53 7.80 2bt4I1 ASN 1606 HA -0.01 0.12 0.57 -0.75 4.76 4.69 2bt4I1 ASN 1606 HB2 -0.00 0.00 0.08 -0.04 2.88 2.91 2bt4I1 ASN 1606 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 2bt4I1 ASN 1606 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2bt4I1 ASN 1606 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 2bt4I1 ALA 1607 H -0.01 0.37 -0.21 -0.55 8.40 8.00 2bt4I1 ALA 1607 HA -0.07 0.07 0.77 -0.75 4.34 4.35 2bt4I1 ALA 1607 HB3 -0.05 0.07 -0.22 -0.04 1.41 1.16 2bt4I1 PRO 1608 HA 0.03 0.11 0.34 -0.51 4.44 4.40 2bt4I1 PRO 1608 HB2 0.12 -0.04 -0.37 -0.04 2.28 1.96 2bt4I1 PRO 1608 HB3 0.01 -0.03 -0.27 -0.04 2.02 1.69 2bt4I1 PRO 1608 HG2 -0.34 -0.00 -0.08 -0.04 2.03 1.57 2bt4I1 PRO 1608 HG3 -0.10 0.00 -0.05 -0.04 2.03 1.85 2bt4I1 PRO 1608 HD2 -0.31 0.34 0.23 -0.04 3.68 3.90 2bt4I1 PRO 1608 HD3 -0.12 0.13 0.18 -0.04 3.65 3.80 2bt4I1 ILE 1609 H 0.07 0.71 0.38 -0.55 8.25 8.85 2bt4I1 ILE 1609 HA 0.09 0.11 0.79 -0.75 4.18 4.42 2bt4I1 ILE 1609 HB 0.07 -0.10 0.11 -0.04 1.89 1.93 2bt4I1 ILE 1609 HG12 0.05 0.07 -0.09 -0.04 1.49 1.48 2bt4I1 ILE 1609 HG13 0.06 0.08 0.08 -0.04 1.21 1.39 2bt4I1 ILE 1609 HG23 0.05 0.00 -0.30 -0.04 0.93 0.64 2bt4I1 ILE 1609 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.81 2bt4I1 MET 1610 H 0.06 0.55 0.29 -0.55 8.47 8.82 2bt4I1 MET 1610 HA -0.08 0.12 0.69 -0.75 4.52 4.50 2bt4I1 MET 1610 HB2 -0.50 0.05 0.12 -0.04 2.15 1.77 2bt4I1 MET 1610 HB3 -0.12 0.03 0.23 -0.04 2.03 2.12 2bt4I1 MET 1610 HG2 -0.20 0.00 -0.08 -0.04 2.63 2.31 2bt4I1 MET 1610 HG3 -0.16 -0.07 -0.21 -0.04 2.56 2.08 2bt4I1 MET 1610 HE3 -0.51 0.02 -0.05 -0.04 2.10 1.52 2bt4I1 ILE 1611 H -0.08 0.69 0.36 -0.55 8.25 8.67 2bt4I1 ILE 1611 HA -0.05 0.33 1.10 -0.75 4.18 4.81 2bt4I1 ILE 1611 HB -0.08 -0.10 0.10 -0.04 1.89 1.77 2bt4I1 ILE 1611 HG12 0.06 0.04 -0.13 -0.04 1.49 1.42 2bt4I1 ILE 1611 HG13 0.07 0.09 -0.45 -0.04 1.21 0.88 2bt4I1 ILE 1611 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 2bt4I1 ILE 1611 HD13 0.20 -0.02 -0.11 -0.04 0.88 0.91 2bt4I1 LEU 1612 H -0.07 0.73 0.36 -0.55 8.37 8.84 2bt4I1 LEU 1612 HA -0.11 0.24 0.96 -0.75 4.35 4.69 2bt4I1 LEU 1612 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 2bt4I1 LEU 1612 HB3 0.10 -0.06 -0.11 -0.04 1.64 1.53 2bt4I1 LEU 1612 HG -0.03 0.06 -0.24 -0.04 1.64 1.38 2bt4I1 LEU 1612 HD13 0.09 0.00 -0.18 -0.04 0.93 0.81 2bt4I1 LEU 1612 HD23 0.06 0.03 -0.23 -0.04 0.89 0.71 2bt4I1 ASN 1613 H 0.01 0.45 0.38 -0.55 8.53 8.82 2bt4I1 ASN 1613 HA 0.01 0.21 1.07 -0.75 4.76 5.30 2bt4I1 ASN 1613 HB2 -0.03 0.01 0.23 -0.04 2.88 3.06 2bt4I1 ASN 1613 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 2bt4I1 ASN 1613 HD21 -1.14 -0.01 -0.24 -0.04 7.03 5.60 2bt4I1 ASN 1613 HD22 -0.61 0.40 0.01 -0.04 7.74 7.50 2bt4I1 GLY 1614 H 0.02 0.50 0.27 -0.55 8.43 8.67 2bt4I1 GLY 1614 HA2 0.07 0.16 0.49 -0.51 4.01 4.22 2bt4I1 GLY 1614 HA3 0.00 0.06 0.25 -0.51 4.01 3.82 2bt4I1 PRO 1615 HA -0.06 -0.01 0.21 -0.51 4.44 4.07 2bt4I1 PRO 1615 HB2 -0.20 0.06 0.12 -0.04 2.28 2.22 2bt4I1 PRO 1615 HB3 -0.19 0.10 0.27 -0.04 2.02 2.17 2bt4I1 PRO 1615 HG2 -0.48 -0.12 0.22 -0.04 2.03 1.61 2bt4I1 PRO 1615 HG3 -1.36 0.08 0.15 -0.04 2.03 0.86 2bt4I1 PRO 1615 HD2 -0.32 0.17 0.23 -0.04 3.68 3.73 2bt4I1 PRO 1615 HD3 -0.26 0.16 0.21 -0.04 3.65 3.71 2bt4I1 ASN 1616 H -0.04 0.13 0.14 -0.55 8.53 8.22 2bt4I1 ASN 1616 HA -0.04 0.04 0.38 -0.75 4.76 4.38 2bt4I1 ASN 1616 HB2 -0.07 0.22 0.04 -0.04 2.88 3.03 2bt4I1 ASN 1616 HB3 -0.06 0.02 0.08 -0.04 2.79 2.79 2bt4I1 ASN 1616 HD21 -0.08 0.04 -0.06 -0.04 7.03 6.89 2bt4I1 ASN 1616 HD22 -0.08 0.05 -0.17 -0.04 7.74 7.50 2bt4I1 LEU 1617 H -0.02 0.45 -0.56 -0.55 8.37 7.69 2bt4I1 LEU 1617 HA -0.05 0.06 0.36 -0.75 4.35 3.97 2bt4I1 LEU 1617 HB2 0.03 0.21 -0.00 -0.04 1.64 1.83 2bt4I1 LEU 1617 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 2bt4I1 LEU 1617 HG -0.01 0.07 -0.06 -0.04 1.64 1.60 2bt4I1 LEU 1617 HD13 0.06 -0.03 0.04 -0.04 0.93 0.96 2bt4I1 LEU 1617 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2bt4I1 ASN 1618 H 0.02 0.03 -0.35 -0.55 8.53 7.67 2bt4I1 ASN 1618 HA 0.04 0.07 0.54 -0.75 4.76 4.65 2bt4I1 ASN 1618 HB2 0.03 0.07 0.04 -0.04 2.88 2.98 2bt4I1 ASN 1618 HB3 0.05 -0.00 0.02 -0.04 2.79 2.82 2bt4I1 ASN 1618 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 2bt4I1 ASN 1618 HD22 0.02 0.06 -0.10 -0.04 7.74 7.67 2bt4I1 LEU 1619 H -0.02 0.52 -0.37 -0.55 8.37 7.95 2bt4I1 LEU 1619 HA -0.01 0.20 0.70 -0.75 4.35 4.48 2bt4I1 LEU 1619 HB2 -0.04 0.06 0.05 -0.04 1.64 1.67 2bt4I1 LEU 1619 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.70 2bt4I1 LEU 1619 HG -0.01 -0.12 -0.09 -0.04 1.64 1.38 2bt4I1 LEU 1619 HD13 -0.01 0.00 0.01 -0.04 0.93 0.88 2bt4I1 LEU 1619 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2bt4I1 LEU 1620 H -0.02 0.38 -0.29 -0.55 8.37 7.89 2bt4I1 LEU 1620 HA -0.07 -0.04 0.42 -0.75 4.35 3.91 2bt4I1 LEU 1620 HB2 -0.02 0.02 0.18 -0.04 1.64 1.77 2bt4I1 LEU 1620 HB3 -0.00 -0.15 0.08 -0.04 1.64 1.53 2bt4I1 LEU 1620 HG 0.02 0.27 -0.11 -0.04 1.64 1.77 2bt4I1 LEU 1620 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2bt4I1 LEU 1620 HD23 0.03 -0.05 -0.22 -0.04 0.89 0.61 2bt4I1 GLY 1621 H 0.00 0.13 0.13 -0.55 8.43 8.15 2bt4I1 GLY 1621 HA2 0.03 0.09 0.16 -0.51 4.01 3.78 2bt4I1 GLY 1621 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 2bt4I1 GLN 1622 H -0.00 0.44 -0.14 -0.55 8.47 8.22 2bt4I1 GLN 1622 HA 0.01 0.15 0.55 -0.75 4.36 4.31 2bt4I1 GLN 1622 HB2 -0.00 0.05 0.09 -0.04 2.15 2.24 2bt4I1 GLN 1622 HB3 0.00 -0.05 0.12 -0.04 2.02 2.06 2bt4I1 GLN 1622 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.25 2bt4I1 GLN 1622 HG3 -0.00 0.12 -0.21 -0.04 2.39 2.26 2bt4I1 GLN 1622 HE21 0.00 -0.04 0.02 -0.04 6.97 6.90 2bt4I1 GLN 1622 HE22 -0.00 0.05 0.01 -0.04 7.69 7.70 2bt4I1 ARG 1623 H 0.03 0.20 -0.11 -0.55 8.46 8.02 2bt4I1 ARG 1623 HA 0.03 0.11 0.46 -0.75 4.34 4.19 2bt4I1 ARG 1623 HB2 0.04 -0.07 0.10 -0.04 1.90 1.94 2bt4I1 ARG 1623 HB3 0.02 0.19 -0.11 -0.04 1.80 1.86 2bt4I1 ARG 1623 HG2 0.00 -0.04 -0.18 -0.04 1.67 1.41 2bt4I1 ARG 1623 HG3 0.04 -0.02 -0.25 -0.04 1.67 1.40 2bt4I1 ARG 1623 HD2 0.01 0.03 -0.09 -0.04 3.22 3.13 2bt4I1 ARG 1623 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 2bt4I1 GLN 1624 H 0.06 0.17 0.13 -0.55 8.47 8.28 2bt4I1 GLN 1624 HA 0.07 0.03 0.38 -0.75 4.36 4.08 2bt4I1 GLN 1624 HB2 0.37 0.13 -0.04 -0.04 2.15 2.57 2bt4I1 GLN 1624 HB3 0.15 -0.04 0.17 -0.04 2.02 2.25 2bt4I1 GLN 1624 HG2 0.09 -0.08 -0.08 -0.04 2.40 2.28 2bt4I1 GLN 1624 HG3 0.16 0.04 -0.13 -0.04 2.39 2.42 2bt4I1 GLN 1624 HE21 0.04 0.05 0.03 -0.04 6.97 7.05 2bt4I1 GLN 1624 HE22 0.05 -0.02 0.09 -0.04 7.69 7.77 2bt4I1 PRO 1625 HA 0.08 0.25 0.38 -0.51 4.44 4.64 2bt4I1 PRO 1625 HB2 0.03 0.03 -0.16 -0.04 2.28 2.14 2bt4I1 PRO 1625 HB3 0.04 0.15 -0.16 -0.04 2.02 2.01 2bt4I1 PRO 1625 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 2bt4I1 PRO 1625 HG3 0.03 0.13 -0.05 -0.04 2.03 2.09 2bt4I1 PRO 1625 HD2 0.04 0.01 0.10 -0.04 3.68 3.79 2bt4I1 PRO 1625 HD3 0.05 0.14 -0.39 -0.04 3.65 3.41 2bt4I1 GLU 1626 H 0.02 0.08 -0.33 -0.55 8.60 7.83 2bt4I1 GLU 1626 HA -0.00 0.11 0.40 -0.75 4.29 4.04 2bt4I1 GLU 1626 HB2 -0.02 0.03 -0.09 -0.04 2.09 1.96 2bt4I1 GLU 1626 HB3 -0.01 0.07 0.06 -0.04 1.99 2.06 2bt4I1 GLU 1626 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 2bt4I1 GLU 1626 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 2bt4I1 ILE 1627 H -0.04 0.23 -0.30 -0.55 8.25 7.60 2bt4I1 ILE 1627 HA -0.16 0.18 0.74 -0.75 4.18 4.19 2bt4I1 ILE 1627 HB -0.37 0.09 0.13 -0.04 1.89 1.70 2bt4I1 ILE 1627 HG12 -0.13 0.08 -0.12 -0.04 1.49 1.28 2bt4I1 ILE 1627 HG13 -0.08 -0.12 -0.06 -0.04 1.21 0.92 2bt4I1 ILE 1627 HG23 -0.72 -0.02 -0.09 -0.04 0.93 0.05 2bt4I1 ILE 1627 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.74 2bt4I1 TYR 1628 H 0.07 0.49 0.18 -0.55 8.29 8.47 2bt4I1 TYR 1628 HA 0.03 0.19 0.94 -0.75 4.56 4.97 2bt4I1 TYR 1628 HB2 0.03 0.18 0.04 -0.04 3.06 3.26 2bt4I1 TYR 1628 HB3 0.04 -0.08 0.11 -0.04 2.98 3.01 2bt4I1 TYR 1628 HD2 0.04 0.05 -0.00 -0.04 7.15 7.19 2bt4I1 TYR 1628 HE2 0.03 -0.05 -0.04 -0.04 6.85 6.75 2bt4I1 GLY 1629 H 0.08 0.32 0.04 -0.55 8.43 8.31 2bt4I1 GLY 1629 HA2 0.04 0.12 0.39 -0.51 4.01 4.06 2bt4I1 GLY 1629 HA3 0.06 0.04 0.70 -0.51 4.01 4.31 2bt4I1 SER 1630 H 0.03 0.10 0.18 -0.55 8.46 8.22 2bt4I1 SER 1630 HA 0.03 0.28 0.93 -0.75 4.49 4.98 2bt4I1 SER 1630 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 2bt4I1 SER 1630 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 2bt4I1 ASP 1631 H 0.02 -0.02 -0.00 -0.55 8.40 7.86 2bt4I1 ASP 1631 HA -0.01 0.08 0.61 -0.75 4.63 4.56 2bt4I1 ASP 1631 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2bt4I1 ASP 1631 HB3 -0.03 0.02 -0.06 -0.04 2.70 2.60 2bt4I1 THR 1632 H -0.02 0.04 0.16 -0.55 8.28 7.91 2bt4I1 THR 1632 HA -0.01 0.51 0.50 -0.75 4.39 4.64 2bt4I1 THR 1632 HB -0.02 0.03 0.18 -0.04 4.32 4.48 2bt4I1 THR 1632 HG23 -0.01 0.06 0.06 -0.04 1.22 1.28 2bt4I1 LEU 1633 H -0.01 0.37 0.15 -0.55 8.37 8.33 2bt4I1 LEU 1633 HA -0.01 0.07 0.34 -0.75 4.35 3.99 2bt4I1 LEU 1633 HB2 0.04 0.21 0.15 -0.04 1.64 2.00 2bt4I1 LEU 1633 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 2bt4I1 LEU 1633 HG 0.29 -0.03 -0.07 -0.04 1.64 1.79 2bt4I1 LEU 1633 HD13 0.11 0.01 -0.03 -0.04 0.93 0.98 2bt4I1 LEU 1633 HD23 0.14 0.01 -0.24 -0.04 0.89 0.77 2bt4I1 ALA 1634 H -0.05 0.13 -0.18 -0.55 8.40 7.75 2bt4I1 ALA 1634 HA -0.18 0.13 0.50 -0.75 4.34 4.03 2bt4I1 ALA 1634 HB3 -0.07 0.03 0.06 -0.04 1.41 1.40 2bt4I1 ASP 1635 H -0.08 0.08 -0.32 -0.55 8.40 7.54 2bt4I1 ASP 1635 HA -0.09 0.09 0.33 -0.75 4.63 4.21 2bt4I1 ASP 1635 HB2 -0.06 0.11 0.13 -0.04 2.71 2.85 2bt4I1 ASP 1635 HB3 -0.06 0.03 0.01 -0.04 2.70 2.65 2bt4I1 VAL 1636 H -0.13 0.45 -0.23 -0.55 8.24 7.78 2bt4I1 VAL 1636 HA -0.16 0.00 0.42 -0.75 4.13 3.64 2bt4I1 VAL 1636 HB -0.16 0.12 0.08 -0.04 2.12 2.12 2bt4I1 VAL 1636 HG13 -0.65 -0.01 -0.11 -0.04 0.97 0.16 2bt4I1 VAL 1636 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 2bt4I1 GLU 1637 H -0.50 0.57 -0.19 -0.55 8.60 7.93 2bt4I1 GLU 1637 HA -1.25 0.00 0.37 -0.75 4.29 2.67 2bt4I1 GLU 1637 HB2 -1.56 -0.00 0.09 -0.04 2.09 0.57 2bt4I1 GLU 1637 HB3 -0.53 0.10 0.16 -0.04 1.99 1.68 2bt4I1 GLU 1637 HG2 -0.35 0.00 -0.19 -0.04 2.34 1.77 2bt4I1 GLU 1637 HG3 -0.70 -0.05 0.03 -0.04 2.34 1.58 2bt4I1 ALA 1638 H -0.24 0.48 -0.22 -0.55 8.40 7.86 2bt4I1 ALA 1638 HA -0.13 0.04 0.41 -0.75 4.34 3.91 2bt4I1 ALA 1638 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 2bt4I1 LEU 1639 H -0.12 0.53 -0.10 -0.55 8.37 8.13 2bt4I1 LEU 1639 HA -0.04 0.03 0.45 -0.75 4.35 4.04 2bt4I1 LEU 1639 HB2 -0.09 0.12 0.22 -0.04 1.64 1.85 2bt4I1 LEU 1639 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.46 2bt4I1 LEU 1639 HG -0.05 0.03 0.00 -0.04 1.64 1.58 2bt4I1 LEU 1639 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2bt4I1 LEU 1639 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2bt4I1 CYS 1640 H -0.09 0.56 -0.23 -0.55 8.50 8.19 2bt4I1 CYS 1640 HA 0.06 0.01 0.31 -0.75 4.58 4.20 2bt4I1 CYS 1640 HB2 0.05 0.13 0.09 -0.04 2.97 3.19 2bt4I1 CYS 1640 HB3 0.14 -0.01 -0.07 -0.04 2.97 2.99 2bt4I1 VAL 1641 H -0.06 0.53 -0.12 -0.55 8.24 8.04 2bt4I1 VAL 1641 HA 0.01 0.01 0.40 -0.75 4.13 3.80 2bt4I1 VAL 1641 HB -0.05 0.11 0.16 -0.04 2.12 2.30 2bt4I1 VAL 1641 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 2bt4I1 VAL 1641 HG23 -0.06 0.05 0.05 -0.04 0.95 0.95 2bt4I1 LYS 1642 H -0.01 0.39 -0.30 -0.55 8.42 7.94 2bt4I1 LYS 1642 HA -0.00 0.03 0.35 -0.75 4.32 3.94 2bt4I1 LYS 1642 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 2bt4I1 LYS 1642 HB3 -0.01 0.13 0.22 -0.04 1.79 2.09 2bt4I1 LYS 1642 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 2bt4I1 LYS 1642 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 2bt4I1 LYS 1642 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2bt4I1 LYS 1642 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2bt4I1 LYS 1642 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 2bt4I1 LYS 1642 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2bt4I1 ALA 1643 H 0.03 0.64 0.00 -0.55 8.40 8.53 2bt4I1 ALA 1643 HA 0.10 0.01 0.31 -0.75 4.34 4.01 2bt4I1 ALA 1643 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 2bt4I1 ALA 1644 H 0.08 0.65 -0.25 -0.55 8.40 8.33 2bt4I1 ALA 1644 HA 0.14 0.07 0.41 -0.75 4.34 4.20 2bt4I1 ALA 1644 HB3 0.07 -0.02 -0.18 -0.04 1.41 1.24 2bt4I1 ALA 1645 H 0.04 0.50 -0.15 -0.55 8.40 8.24 2bt4I1 ALA 1645 HA 0.02 0.10 0.46 -0.75 4.34 4.17 2bt4I1 ALA 1645 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.52 2bt4I1 ALA 1646 H 0.01 0.50 -0.35 -0.55 8.40 8.02 2bt4I1 ALA 1646 HA -0.12 -0.02 0.38 -0.75 4.34 3.82 2bt4I1 ALA 1646 HB3 -0.17 0.02 0.08 -0.04 1.41 1.29 2bt4I1 HIS 1647 H 0.04 0.39 -0.71 -0.55 8.41 7.58 2bt4I1 HIS 1647 HA 0.02 0.15 0.85 -0.75 4.63 4.89 2bt4I1 HIS 1647 HB2 0.03 0.03 0.04 -0.04 3.26 3.32 2bt4I1 HIS 1647 HB3 0.02 -0.03 0.14 -0.04 3.20 3.28 2bt4I1 HIS 1647 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 2bt4I1 HIS 1647 HE1 0.05 -0.10 -0.07 -0.04 7.75 7.58 2bt4I1 GLY 1648 H 0.01 0.36 -0.08 -0.55 8.43 8.18 2bt4I1 GLY 1648 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2bt4I1 GLY 1648 HA3 0.03 0.03 0.43 -0.51 4.01 3.99 2bt4I1 GLY 1649 H 0.05 0.47 -0.07 -0.55 8.43 8.33 2bt4I1 GLY 1649 HA2 0.03 0.36 0.82 -0.51 4.01 4.71 2bt4I1 GLY 1649 HA3 0.05 -0.01 0.16 -0.51 4.01 3.70 2bt4I1 THR 1650 H 0.03 0.32 0.18 -0.55 8.28 8.25 2bt4I1 THR 1650 HA 0.03 0.12 0.73 -0.75 4.39 4.52 2bt4I1 THR 1650 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 2bt4I1 THR 1650 HG23 0.01 0.02 -0.25 -0.04 1.22 0.95 2bt4I1 VAL 1651 H 0.04 0.18 0.20 -0.55 8.24 8.10 2bt4I1 VAL 1651 HA 0.08 0.33 1.13 -0.75 4.13 4.91 2bt4I1 VAL 1651 HB 0.13 0.03 -0.00 -0.04 2.12 2.23 2bt4I1 VAL 1651 HG13 0.08 0.00 -0.29 -0.04 0.97 0.73 2bt4I1 VAL 1651 HG23 0.08 -0.04 -0.14 -0.04 0.95 0.80 2bt4I1 ASP 1652 H 0.09 0.72 0.21 -0.55 8.40 8.87 2bt4I1 ASP 1652 HA 0.04 0.08 0.68 -0.75 4.63 4.68 2bt4I1 ASP 1652 HB2 0.16 0.07 -0.14 -0.04 2.71 2.76 2bt4I1 ASP 1652 HB3 0.08 -0.03 0.10 -0.04 2.70 2.81 2bt4I1 PHE 1653 H 0.13 0.20 0.07 -0.55 8.34 8.19 2bt4I1 PHE 1653 HA -0.06 0.27 0.84 -0.75 4.62 4.92 2bt4I1 PHE 1653 HB2 -0.04 -0.00 -0.02 -0.04 3.15 3.04 2bt4I1 PHE 1653 HB3 -0.06 -0.02 0.13 -0.04 3.06 3.08 2bt4I1 PHE 1653 HD2 -0.05 -0.00 -0.22 -0.04 7.28 6.97 2bt4I1 PHE 1653 HE2 -0.14 -0.04 -0.19 -0.04 7.38 6.97 2bt4I1 PHE 1653 HZ -0.23 -0.07 -0.13 -0.04 7.32 6.85 2bt4I1 ARG 1654 H -0.42 0.73 0.46 -0.55 8.46 8.67 2bt4I1 ARG 1654 HA -0.11 0.15 0.97 -0.75 4.34 4.60 2bt4I1 ARG 1654 HB2 -0.41 -0.03 -0.06 -0.04 1.90 1.37 2bt4I1 ARG 1654 HB3 -1.08 -0.03 -0.06 -0.04 1.80 0.59 2bt4I1 ARG 1654 HG2 -0.49 0.09 -0.33 -0.04 1.67 0.90 2bt4I1 ARG 1654 HG3 -0.43 0.07 -0.41 -0.04 1.67 0.86 2bt4I1 ARG 1654 HD2 -1.46 -0.03 -0.12 -0.04 3.22 1.57 2bt4I1 ARG 1654 HD3 -2.05 -0.03 -0.09 -0.04 3.22 1.01 2bt4I1 GLN 1655 H 0.15 0.29 0.23 -0.55 8.47 8.60 2bt4I1 GLN 1655 HA 0.15 0.30 0.99 -0.75 4.36 5.04 2bt4I1 GLN 1655 HB2 0.11 0.02 -0.20 -0.04 2.15 2.04 2bt4I1 GLN 1655 HB3 0.14 -0.02 0.02 -0.04 2.02 2.11 2bt4I1 GLN 1655 HG2 0.08 0.22 -0.06 -0.04 2.40 2.59 2bt4I1 GLN 1655 HG3 0.08 -0.09 -0.20 -0.04 2.39 2.14 2bt4I1 GLN 1655 HE21 0.03 -0.18 -0.31 -0.04 6.97 6.47 2bt4I1 GLN 1655 HE22 0.03 0.52 -0.30 -0.04 7.69 7.90 2bt4I1 SER 1656 H 0.17 0.70 0.30 -0.55 8.46 9.09 2bt4I1 SER 1656 HA 0.15 0.09 0.49 -0.75 4.49 4.46 2bt4I1 SER 1656 HB2 -0.15 0.19 -0.04 -0.04 3.95 3.91 2bt4I1 SER 1656 HB3 -0.14 0.04 -0.04 -0.04 3.93 3.75 2bt4I1 ASN 1657 H 0.08 0.22 0.12 -0.55 8.53 8.41 2bt4I1 ASN 1657 HA -0.03 0.06 0.74 -0.75 4.76 4.77 2bt4I1 ASN 1657 HB2 -0.12 0.07 0.12 -0.04 2.88 2.90 2bt4I1 ASN 1657 HB3 -0.14 0.05 0.18 -0.04 2.79 2.84 2bt4I1 ASN 1657 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 2bt4I1 ASN 1657 HD22 -0.01 0.09 0.04 -0.04 7.74 7.82 2bt4I1 HIS 1658 H 0.09 0.11 -0.21 -0.55 8.41 7.86 2bt4I1 HIS 1658 HA 0.02 0.22 0.71 -0.75 4.63 4.83 2bt4I1 HIS 1658 HB2 -0.18 -0.00 0.14 -0.04 3.26 3.18 2bt4I1 HIS 1658 HB3 -0.13 -0.06 -0.03 -0.04 3.20 2.94 2bt4I1 HIS 1658 HD2 -0.05 -0.08 0.05 -0.04 6.97 6.84 2bt4I1 HIS 1658 HE1 -0.02 0.07 -0.01 -0.04 7.75 7.75 2bt4I1 GLU 1659 H -0.13 0.27 0.20 -0.55 8.60 8.40 2bt4I1 GLU 1659 HA -0.39 0.09 0.36 -0.75 4.29 3.60 2bt4I1 GLU 1659 HB2 -0.92 0.07 0.16 -0.04 2.09 1.35 2bt4I1 GLU 1659 HB3 -0.30 -0.01 0.14 -0.04 1.99 1.78 2bt4I1 GLU 1659 HG2 -0.29 0.02 -0.19 -0.04 2.34 1.85 2bt4I1 GLU 1659 HG3 -0.56 -0.02 0.02 -0.04 2.34 1.74 2bt4I1 GLY 1660 H -0.12 0.13 -0.11 -0.55 8.43 7.78 2bt4I1 GLY 1660 HA2 -0.17 0.09 0.33 -0.51 4.01 3.76 2bt4I1 GLY 1660 HA3 -0.13 0.11 0.27 -0.51 4.01 3.74 2bt4I1 GLU 1661 H -0.20 0.07 -0.43 -0.55 8.60 7.50 2bt4I1 GLU 1661 HA -0.47 0.13 0.54 -0.75 4.29 3.74 2bt4I1 GLU 1661 HB2 -0.40 -0.01 0.06 -0.04 2.09 1.69 2bt4I1 GLU 1661 HB3 -0.45 0.03 0.09 -0.04 1.99 1.61 2bt4I1 GLU 1661 HG2 -2.18 0.02 -0.20 -0.04 2.34 -0.05 2bt4I1 GLU 1661 HG3 -1.02 0.04 0.02 -0.04 2.34 1.34 2bt4I1 LEU 1662 H -0.31 0.39 -0.11 -0.55 8.37 7.80 2bt4I1 LEU 1662 HA -0.20 0.07 0.44 -0.75 4.35 3.90 2bt4I1 LEU 1662 HB2 -0.10 0.08 0.09 -0.04 1.64 1.66 2bt4I1 LEU 1662 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 2bt4I1 LEU 1662 HG -0.12 0.00 -0.06 -0.04 1.64 1.42 2bt4I1 LEU 1662 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 2bt4I1 LEU 1662 HD23 0.14 0.03 -0.15 -0.04 0.89 0.88 2bt4I1 VAL 1663 H -0.23 0.33 -0.30 -0.55 8.24 7.49 2bt4I1 VAL 1663 HA -0.19 0.06 0.32 -0.75 4.13 3.56 2bt4I1 VAL 1663 HB -0.22 0.09 0.13 -0.04 2.12 2.07 2bt4I1 VAL 1663 HG13 -0.35 0.01 -0.12 -0.04 0.97 0.48 2bt4I1 VAL 1663 HG23 -0.15 0.02 -0.16 -0.04 0.95 0.62 2bt4I1 ASP 1664 H -0.28 0.43 -0.17 -0.55 8.40 7.84 2bt4I1 ASP 1664 HA -0.17 0.04 0.33 -0.75 4.63 4.07 2bt4I1 ASP 1664 HB2 -0.33 0.11 0.20 -0.04 2.71 2.65 2bt4I1 ASP 1664 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.60 2bt4I1 TRP 1665 H -0.15 0.53 -0.23 -0.55 7.97 7.58 2bt4I1 TRP 1665 HA -0.04 0.03 0.42 -0.75 4.62 4.27 2bt4I1 TRP 1665 HB2 -0.06 0.05 0.03 -0.04 3.23 3.20 2bt4I1 TRP 1665 HB3 -0.08 -0.02 -0.08 -0.04 3.23 3.02 2bt4I1 TRP 1665 HD1 -0.02 0.00 -0.15 -0.04 7.22 7.01 2bt4I1 TRP 1665 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.09 2bt4I1 TRP 1665 HE3 -0.04 0.00 -0.18 -0.04 7.59 7.34 2bt4I1 TRP 1665 HZ2 0.00 0.00 -0.03 -0.04 7.44 7.37 2bt4I1 TRP 1665 HZ3 -0.01 -0.10 -0.51 -0.04 7.13 6.47 2bt4I1 TRP 1665 HH2 0.02 0.16 -0.06 -0.04 7.19 7.26 2bt4I1 ILE 1666 H 0.03 0.47 -0.26 -0.55 8.25 7.94 2bt4I1 ILE 1666 HA 0.06 0.04 0.65 -0.75 4.18 4.16 2bt4I1 ILE 1666 HB -0.05 0.09 0.14 -0.04 1.89 2.03 2bt4I1 ILE 1666 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.42 2bt4I1 ILE 1666 HG13 0.05 0.05 -0.02 -0.04 1.21 1.25 2bt4I1 ILE 1666 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.64 2bt4I1 ILE 1666 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.66 2bt4I1 HIS 1667 H -0.03 0.51 -0.12 -0.55 8.41 8.22 2bt4I1 HIS 1667 HA 0.03 0.09 0.42 -0.75 4.63 4.41 2bt4I1 HIS 1667 HB2 0.05 0.12 0.11 -0.04 3.26 3.50 2bt4I1 HIS 1667 HB3 0.03 -0.03 -0.03 -0.04 3.20 3.13 2bt4I1 HIS 1667 HD2 0.01 0.04 -0.10 -0.04 6.97 6.88 2bt4I1 HIS 1667 HE1 -0.01 -0.07 -0.06 -0.04 7.75 7.56 2bt4I1 GLU 1668 H 0.17 0.35 -0.23 -0.55 8.60 8.34 2bt4I1 GLU 1668 HA 0.13 0.05 0.55 -0.75 4.29 4.26 2bt4I1 GLU 1668 HB2 0.16 -0.03 0.08 -0.04 2.09 2.26 2bt4I1 GLU 1668 HB3 0.12 0.06 0.16 -0.04 1.99 2.30 2bt4I1 GLU 1668 HG2 0.17 0.04 -0.24 -0.04 2.34 2.26 2bt4I1 GLU 1668 HG3 0.13 -0.00 0.03 -0.04 2.34 2.45 2bt4I1 ALA 1669 H 0.04 0.51 -0.16 -0.55 8.40 8.25 2bt4I1 ALA 1669 HA 0.08 -0.04 0.23 -0.75 4.34 3.86 2bt4I1 ALA 1669 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 2bt4I1 ARG 1670 H 0.09 0.41 -0.35 -0.55 8.46 8.06 2bt4I1 ARG 1670 HA 0.06 0.04 0.29 -0.75 4.34 3.97 2bt4I1 ARG 1670 HB2 0.08 0.00 0.05 -0.04 1.90 1.99 2bt4I1 ARG 1670 HB3 0.07 0.17 0.08 -0.04 1.80 2.07 2bt4I1 ARG 1670 HG2 0.03 0.01 -0.11 -0.04 1.67 1.56 2bt4I1 ARG 1670 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 2bt4I1 ARG 1670 HD2 0.01 -0.07 -0.16 -0.04 3.22 2.95 2bt4I1 ARG 1670 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2bt4I1 LEU 1671 H 0.09 0.27 -0.46 -0.55 8.37 7.73 2bt4I1 LEU 1671 HA 0.04 0.19 0.75 -0.75 4.35 4.58 2bt4I1 LEU 1671 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 2bt4I1 LEU 1671 HB3 0.04 -0.07 0.07 -0.04 1.64 1.63 2bt4I1 LEU 1671 HG 0.04 0.07 -0.06 -0.04 1.64 1.65 2bt4I1 LEU 1671 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.87 2bt4I1 LEU 1671 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2bt4I1 ASN 1672 H 0.17 0.22 -0.01 -0.55 8.53 8.36 2bt4I1 ASN 1672 HA -0.01 0.22 0.91 -0.75 4.76 5.13 2bt4I1 ASN 1672 HB2 0.22 -0.00 -0.02 -0.04 2.88 3.04 2bt4I1 ASN 1672 HB3 -0.10 -0.07 0.08 -0.04 2.79 2.66 2bt4I1 ASN 1672 HD21 0.07 -0.09 -0.03 -0.04 7.03 6.94 2bt4I1 ASN 1672 HD22 0.13 0.31 0.10 -0.04 7.74 8.24 2bt4I1 HIS 1673 H 0.18 0.52 0.14 -0.55 8.41 8.71 2bt4I1 HIS 1673 HA 0.01 0.19 0.79 -0.75 4.63 4.86 2bt4I1 HIS 1673 HB2 0.01 0.01 0.14 -0.04 3.26 3.39 2bt4I1 HIS 1673 HB3 0.01 -0.03 0.22 -0.04 3.20 3.35 2bt4I1 HIS 1673 HD2 -0.01 -0.06 -0.43 -0.04 6.97 6.42 2bt4I1 HIS 1673 HE1 -0.03 -0.06 -0.17 -0.04 7.75 7.45 2bt4I1 CYS 1674 H 0.09 0.50 0.05 -0.55 8.50 8.59 2bt4I1 CYS 1674 HA 0.04 0.28 0.78 -0.75 4.58 4.93 2bt4I1 CYS 1674 HB2 0.03 0.16 -0.18 -0.04 2.97 2.93 2bt4I1 CYS 1674 HB3 0.02 0.08 -0.29 -0.04 2.97 2.74 2bt4I1 GLY 1675 H 0.09 0.11 0.07 -0.55 8.43 8.15 2bt4I1 GLY 1675 HA2 0.04 0.19 0.40 -0.51 4.01 4.12 2bt4I1 GLY 1675 HA3 0.03 0.02 0.38 -0.51 4.01 3.94 2bt4I1 ILE 1676 H 0.02 0.66 0.34 -0.55 8.25 8.72 2bt4I1 ILE 1676 HA -0.01 0.27 1.01 -0.75 4.18 4.70 2bt4I1 ILE 1676 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2bt4I1 ILE 1676 HG12 -0.02 -0.03 -0.11 -0.04 1.49 1.29 2bt4I1 ILE 1676 HG13 0.01 0.02 -0.54 -0.04 1.21 0.66 2bt4I1 ILE 1676 HG23 -0.01 -0.05 -0.24 -0.04 0.93 0.59 2bt4I1 ILE 1676 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2bt4I1 VAL 1677 H 0.00 0.69 0.34 -0.55 8.24 8.72 2bt4I1 VAL 1677 HA -0.01 0.26 0.87 -0.75 4.13 4.49 2bt4I1 VAL 1677 HB 0.04 -0.04 0.19 -0.04 2.12 2.27 2bt4I1 VAL 1677 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2bt4I1 VAL 1677 HG23 0.05 0.02 -0.21 -0.04 0.95 0.76 2bt4I1 ILE 1678 H -0.06 0.69 0.27 -0.55 8.25 8.60 2bt4I1 ILE 1678 HA -0.04 0.28 1.17 -0.75 4.18 4.84 2bt4I1 ILE 1678 HB -0.01 0.04 -0.20 -0.04 1.89 1.67 2bt4I1 ILE 1678 HG12 -0.03 -0.14 -0.36 -0.04 1.49 0.93 2bt4I1 ILE 1678 HG13 -0.00 0.10 -0.18 -0.04 1.21 1.09 2bt4I1 ILE 1678 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.80 2bt4I1 ILE 1678 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2bt4I1 ASN 1679 H -0.05 0.63 0.31 -0.55 8.53 8.87 2bt4I1 ASN 1679 HA -0.27 0.38 1.14 -0.75 4.76 5.26 2bt4I1 ASN 1679 HB2 -0.23 0.02 0.15 -0.04 2.88 2.79 2bt4I1 ASN 1679 HB3 0.04 -0.06 0.36 -0.04 2.79 3.09 2bt4I1 ASN 1679 HD21 0.08 -0.14 0.07 -0.04 7.03 7.00 2bt4I1 ASN 1679 HD22 0.11 0.04 0.01 -0.04 7.74 7.86 2bt4I1 PRO 1680 HA 0.04 0.09 0.33 -0.51 4.44 4.39 2bt4I1 PRO 1680 HB2 0.04 -0.07 -0.13 -0.04 2.28 2.09 2bt4I1 PRO 1680 HB3 0.05 0.05 -0.05 -0.04 2.02 2.03 2bt4I1 PRO 1680 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2bt4I1 PRO 1680 HG3 -0.03 0.12 -0.06 -0.04 2.03 2.01 2bt4I1 PRO 1680 HD2 -0.22 0.10 0.18 -0.04 3.68 3.70 2bt4I1 PRO 1680 HD3 -0.20 0.51 0.02 -0.04 3.65 3.94 2bt4I1 ALA 1681 H -0.00 0.13 -0.41 -0.55 8.40 7.58 2bt4I1 ALA 1681 HA 0.07 0.08 0.28 -0.75 4.34 4.01 2bt4I1 ALA 1681 HB3 -0.05 0.05 -0.00 -0.04 1.41 1.36 2bt4I1 ALA 1682 H -0.11 0.22 0.24 -0.55 8.40 8.20 2bt4I1 ALA 1682 HA 0.15 0.10 0.30 -0.75 4.34 4.14 2bt4I1 ALA 1682 HB3 -0.05 0.03 0.15 -0.04 1.41 1.49 2bt4I1 TYR 1683 H -0.20 0.35 -0.18 -0.55 8.29 7.71 2bt4I1 TYR 1683 HA 0.03 -0.01 0.40 -0.75 4.56 4.23 2bt4I1 TYR 1683 HB2 -0.01 0.21 0.10 -0.04 3.06 3.32 2bt4I1 TYR 1683 HB3 -0.00 -0.08 0.11 -0.04 2.98 2.96 2bt4I1 TYR 1683 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2bt4I1 TYR 1683 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.61 2bt4I1 SER 1684 H -0.06 0.67 -0.56 -0.55 8.46 7.97 2bt4I1 SER 1684 HA 0.03 -0.05 0.44 -0.75 4.49 4.15 2bt4I1 SER 1684 HB2 -0.73 0.12 -0.04 -0.04 3.95 3.26 2bt4I1 SER 1684 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 2bt4I1 HIS 1685 H -0.21 0.41 -0.23 -0.55 8.41 7.84 2bt4I1 HIS 1685 HA 0.12 0.23 0.57 -0.75 4.63 4.79 2bt4I1 HIS 1685 HB2 0.18 -0.00 0.08 -0.04 3.26 3.49 2bt4I1 HIS 1685 HB3 0.20 0.09 0.11 -0.04 3.20 3.56 2bt4I1 HIS 1685 HD2 0.16 -0.08 0.05 -0.04 6.97 7.05 2bt4I1 HIS 1685 HE1 -0.20 0.15 -0.03 -0.04 7.75 7.62 2bt4I1 THR 1686 H 0.24 0.07 -0.18 -0.55 8.28 7.86 2bt4I1 THR 1686 HA 0.34 0.33 1.06 -0.75 4.39 5.37 2bt4I1 THR 1686 HB 0.14 -0.02 0.09 -0.04 4.32 4.49 2bt4I1 THR 1686 HG23 0.17 0.03 -0.13 -0.04 1.22 1.25 2bt4I1 SER 1687 H 0.21 0.57 0.08 -0.55 8.46 8.77 2bt4I1 SER 1687 HA -0.07 0.15 0.49 -0.75 4.49 4.32 2bt4I1 SER 1687 HB2 -0.04 -0.00 0.14 -0.04 3.95 4.00 2bt4I1 SER 1687 HB3 0.03 0.12 0.24 -0.04 3.93 4.28 2bt4I1 VAL 1688 H -0.27 0.39 0.26 -0.55 8.24 8.07 2bt4I1 VAL 1688 HA -0.30 0.12 0.50 -0.75 4.13 3.70 2bt4I1 VAL 1688 HB -0.21 -0.01 0.13 -0.04 2.12 1.99 2bt4I1 VAL 1688 HG13 -0.14 0.02 -0.02 -0.04 0.97 0.79 2bt4I1 VAL 1688 HG23 -0.71 0.05 0.03 -0.04 0.95 0.28 2bt4I1 ALA 1689 H -0.12 0.07 -0.14 -0.55 8.40 7.66 2bt4I1 ALA 1689 HA -0.07 0.14 0.35 -0.75 4.34 4.01 2bt4I1 ALA 1689 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 2bt4I1 ILE 1690 H -0.08 0.05 -0.31 -0.55 8.25 7.36 2bt4I1 ILE 1690 HA -0.05 0.08 0.41 -0.75 4.18 3.87 2bt4I1 ILE 1690 HB -0.01 0.07 0.07 -0.04 1.89 1.98 2bt4I1 ILE 1690 HG12 -0.08 0.06 -0.12 -0.04 1.49 1.31 2bt4I1 ILE 1690 HG13 -0.14 -0.12 -0.06 -0.04 1.21 0.85 2bt4I1 ILE 1690 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 2bt4I1 ILE 1690 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2bt4I1 LEU 1691 H -0.01 0.33 -0.21 -0.55 8.37 7.93 2bt4I1 LEU 1691 HA 0.03 0.03 0.34 -0.75 4.35 4.00 2bt4I1 LEU 1691 HB2 0.08 -0.06 -0.09 -0.04 1.64 1.53 2bt4I1 LEU 1691 HB3 -0.02 0.04 0.17 -0.04 1.64 1.79 2bt4I1 LEU 1691 HG 0.03 0.03 -0.32 -0.04 1.64 1.34 2bt4I1 LEU 1691 HD13 0.06 0.06 -0.10 -0.04 0.93 0.92 2bt4I1 LEU 1691 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 2bt4I1 ASP 1692 H -0.02 0.67 -0.10 -0.55 8.40 8.40 2bt4I1 ASP 1692 HA 0.01 0.04 0.27 -0.75 4.63 4.20 2bt4I1 ASP 1692 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 2bt4I1 ASP 1692 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.63 2bt4I1 ALA 1693 H 0.01 0.38 -0.35 -0.55 8.40 7.89 2bt4I1 ALA 1693 HA 0.14 0.04 0.46 -0.75 4.34 4.23 2bt4I1 ALA 1693 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 2bt4I1 LEU 1694 H 0.03 0.56 -0.03 -0.55 8.37 8.38 2bt4I1 LEU 1694 HA 0.04 0.05 0.43 -0.75 4.35 4.11 2bt4I1 LEU 1694 HB2 0.03 0.09 0.12 -0.04 1.64 1.83 2bt4I1 LEU 1694 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 2bt4I1 LEU 1694 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2bt4I1 LEU 1694 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.76 2bt4I1 LEU 1694 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 2bt4I1 ASN 1695 H 0.03 0.46 -0.28 -0.55 8.53 8.19 2bt4I1 ASN 1695 HA 0.02 0.05 0.27 -0.75 4.76 4.35 2bt4I1 ASN 1695 HB2 0.02 0.12 0.08 -0.04 2.88 3.06 2bt4I1 ASN 1695 HB3 0.02 -0.05 -0.04 -0.04 2.79 2.68 2bt4I1 ASN 1695 HD21 0.03 -0.04 -0.12 -0.04 7.03 6.85 2bt4I1 ASN 1695 HD22 0.02 -0.05 -0.09 -0.04 7.74 7.58 2bt4I1 THR 1696 H 0.04 0.34 -0.58 -0.55 8.28 7.53 2bt4I1 THR 1696 HA 0.01 0.02 0.53 -0.75 4.39 4.19 2bt4I1 THR 1696 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 2bt4I1 THR 1696 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 2bt4I1 CYS 1697 H 0.03 0.54 -0.40 -0.55 8.50 8.13 2bt4I1 CYS 1697 HA 0.03 0.11 0.46 -0.75 4.58 4.43 2bt4I1 CYS 1697 HB2 0.03 0.15 0.19 -0.04 2.97 3.31 2bt4I1 CYS 1697 HB3 0.03 -0.01 0.08 -0.04 2.97 3.04 2bt4I1 ASP 1698 H 0.01 0.39 -0.13 -0.55 8.40 8.13 2bt4I1 ASP 1698 HA 0.01 -0.03 0.26 -0.75 4.63 4.12 2bt4I1 ASP 1698 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 2bt4I1 ASP 1698 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 2bt4I1 GLY 1699 H 0.01 0.09 0.18 -0.55 8.43 8.17 2bt4I1 GLY 1699 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 2bt4I1 GLY 1699 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 2bt4I1 LEU 1700 H 0.02 0.49 -0.38 -0.55 8.37 7.96 2bt4I1 LEU 1700 HA 0.02 0.22 0.48 -0.75 4.35 4.32 2bt4I1 LEU 1700 HB2 0.03 0.04 -0.08 -0.04 1.64 1.59 2bt4I1 LEU 1700 HB3 0.03 -0.07 0.02 -0.04 1.64 1.57 2bt4I1 LEU 1700 HG 0.03 0.06 -0.17 -0.04 1.64 1.52 2bt4I1 LEU 1700 HD13 0.05 0.02 -0.27 -0.04 0.93 0.69 2bt4I1 LEU 1700 HD23 0.04 -0.07 -0.22 -0.04 0.89 0.60 2bt4I1 PRO 1701 HA 0.01 0.02 0.69 -0.51 4.44 4.65 2bt4I1 PRO 1701 HB2 0.01 -0.11 0.02 -0.04 2.28 2.16 2bt4I1 PRO 1701 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2bt4I1 PRO 1701 HG2 0.02 0.08 0.17 -0.04 2.03 2.26 2bt4I1 PRO 1701 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2bt4I1 PRO 1701 HD2 0.03 0.29 0.36 -0.04 3.68 4.31 2bt4I1 PRO 1701 HD3 0.02 0.31 0.35 -0.04 3.65 4.28 2bt4I1 VAL 1702 H 0.01 0.16 0.29 -0.55 8.24 8.14 2bt4I1 VAL 1702 HA 0.01 0.32 1.06 -0.75 4.13 4.76 2bt4I1 VAL 1702 HB 0.01 -0.06 0.12 -0.04 2.12 2.15 2bt4I1 VAL 1702 HG13 0.00 -0.04 -0.19 -0.04 0.97 0.70 2bt4I1 VAL 1702 HG23 0.02 0.08 -0.23 -0.04 0.95 0.77 2bt4I1 VAL 1703 H -0.01 0.66 0.38 -0.55 8.24 8.73 2bt4I1 VAL 1703 HA -0.01 0.23 1.18 -0.75 4.13 4.79 2bt4I1 VAL 1703 HB -0.00 -0.05 0.15 -0.04 2.12 2.18 2bt4I1 VAL 1703 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.60 2bt4I1 VAL 1703 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 2bt4I1 GLU 1704 H -0.02 0.75 0.33 -0.55 8.60 9.11 2bt4I1 GLU 1704 HA -0.11 0.23 0.93 -0.75 4.29 4.58 2bt4I1 GLU 1704 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.04 2bt4I1 GLU 1704 HB3 -0.02 0.06 0.21 -0.04 1.99 2.20 2bt4I1 GLU 1704 HG2 -0.19 -0.03 -0.23 -0.04 2.34 1.85 2bt4I1 GLU 1704 HG3 -0.17 0.02 0.07 -0.04 2.34 2.22 2bt4I1 VAL 1705 H -0.29 0.62 0.30 -0.55 8.24 8.32 2bt4I1 VAL 1705 HA -0.17 0.31 0.92 -0.75 4.13 4.43 2bt4I1 VAL 1705 HB -0.53 -0.05 -0.10 -0.04 2.12 1.40 2bt4I1 VAL 1705 HG13 -0.55 -0.05 -0.35 -0.04 0.97 -0.02 2bt4I1 VAL 1705 HG23 -0.19 0.02 -0.35 -0.04 0.95 0.40 2bt4I1 HIS 1706 H -0.05 0.74 0.36 -0.55 8.41 8.91 2bt4I1 HIS 1706 HA -0.03 0.02 0.71 -0.75 4.63 4.58 2bt4I1 HIS 1706 HB2 -0.02 -0.00 0.27 -0.04 3.26 3.47 2bt4I1 HIS 1706 HB3 0.01 -0.03 0.14 -0.04 3.20 3.28 2bt4I1 HIS 1706 HD2 -0.02 0.06 -0.17 -0.04 6.97 6.80 2bt4I1 HIS 1706 HE1 -0.12 -0.06 0.01 -0.04 7.75 7.53 2bt4I1 ILE 1707 H 0.12 0.13 0.07 -0.55 8.25 8.02 2bt4I1 ILE 1707 HA 0.07 0.15 0.43 -0.75 4.18 4.07 2bt4I1 ILE 1707 HB 0.31 -0.05 0.10 -0.04 1.89 2.21 2bt4I1 ILE 1707 HG12 0.26 0.01 -0.21 -0.04 1.49 1.51 2bt4I1 ILE 1707 HG13 0.15 -0.05 -0.04 -0.04 1.21 1.24 2bt4I1 ILE 1707 HG23 0.18 0.02 -0.14 -0.04 0.93 0.94 2bt4I1 ILE 1707 HD13 0.25 0.03 -0.01 -0.04 0.88 1.11 2bt4I1 SER 1708 H 0.14 0.01 -0.06 -0.55 8.46 8.01 2bt4I1 SER 1708 HA -0.07 0.26 0.71 -0.75 4.49 4.64 2bt4I1 SER 1708 HB2 -0.16 0.07 -0.03 -0.04 3.95 3.79 2bt4I1 SER 1708 HB3 -0.32 0.04 -0.01 -0.04 3.93 3.59 2bt4I1 ASN 1709 H -0.05 0.26 0.09 -0.55 8.53 8.29 2bt4I1 ASN 1709 HA 0.00 0.10 0.53 -0.75 4.76 4.64 2bt4I1 ASN 1709 HB2 0.01 0.11 0.09 -0.04 2.88 3.05 2bt4I1 ASN 1709 HB3 -0.03 0.03 0.21 -0.04 2.79 2.96 2bt4I1 ASN 1709 HD21 0.03 0.05 -0.04 -0.04 7.03 7.03 2bt4I1 ASN 1709 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 2bt4I1 ILE 1710 H -0.18 0.28 0.05 -0.55 8.25 7.85 2bt4I1 ILE 1710 HA -0.16 0.00 0.18 -0.75 4.18 3.45 2bt4I1 ILE 1710 HB -0.25 0.26 -0.03 -0.04 1.89 1.83 2bt4I1 ILE 1710 HG12 -0.43 -0.13 0.05 -0.04 1.49 0.94 2bt4I1 ILE 1710 HG13 -0.96 0.09 -0.22 -0.04 1.21 0.08 2bt4I1 ILE 1710 HG23 -0.23 -0.00 -0.03 -0.04 0.93 0.62 2bt4I1 ILE 1710 HD13 -0.48 0.05 -0.11 -0.04 0.88 0.31 2bt4I1 HIS 1711 H -0.30 0.02 -0.51 -0.55 8.41 7.07 2bt4I1 HIS 1711 HA -0.61 0.16 0.43 -0.75 4.63 3.86 2bt4I1 HIS 1711 HB2 -0.15 -0.02 -0.06 -0.04 3.26 3.00 2bt4I1 HIS 1711 HB3 -0.25 0.05 0.07 -0.04 3.20 3.03 2bt4I1 HIS 1711 HD2 -0.06 -0.05 -0.04 -0.04 6.97 6.77 2bt4I1 HIS 1711 HE1 -0.05 0.11 0.00 -0.04 7.75 7.77 2bt4I1 GLN 1712 H -0.11 0.37 -0.45 -0.55 8.47 7.73 2bt4I1 GLN 1712 HA -0.05 0.19 0.74 -0.75 4.36 4.48 2bt4I1 GLN 1712 HB2 -0.05 0.10 0.07 -0.04 2.15 2.22 2bt4I1 GLN 1712 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 2bt4I1 GLN 1712 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.37 2bt4I1 GLN 1712 HG3 -0.02 -0.08 -0.18 -0.04 2.39 2.07 2bt4I1 GLN 1712 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2bt4I1 GLN 1712 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2bt4I1 ARG 1713 H -0.07 0.33 -0.44 -0.55 8.46 7.72 2bt4I1 ARG 1713 HA -0.05 0.15 0.72 -0.75 4.34 4.41 2bt4I1 ARG 1713 HB2 -0.13 0.12 0.06 -0.04 1.90 1.92 2bt4I1 ARG 1713 HB3 -0.11 -0.16 0.14 -0.04 1.80 1.63 2bt4I1 ARG 1713 HG2 -0.08 0.06 -0.26 -0.04 1.67 1.36 2bt4I1 ARG 1713 HG3 -0.10 0.09 -0.18 -0.04 1.67 1.45 2bt4I1 ARG 1713 HD2 -0.11 -0.06 -0.18 -0.04 3.22 2.82 2bt4I1 ARG 1713 HD3 -0.08 -0.03 -0.16 -0.04 3.22 2.92 2bt4I1 GLU 1714 H -0.19 0.02 0.11 -0.55 8.60 8.00 2bt4I1 GLU 1714 HA -0.16 0.16 0.48 -0.75 4.29 4.02 2bt4I1 GLU 1714 HB2 -0.72 -0.08 0.12 -0.04 2.09 1.37 2bt4I1 GLU 1714 HB3 -0.32 0.00 0.09 -0.04 1.99 1.72 2bt4I1 GLU 1714 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 2bt4I1 GLU 1714 HG3 -0.09 0.08 0.07 -0.04 2.34 2.36 2bt4I1 PRO 1715 HA -1.39 0.15 0.37 -0.51 4.44 3.07 2bt4I1 PRO 1715 HB2 -0.14 -0.03 0.08 -0.04 2.28 2.15 2bt4I1 PRO 1715 HB3 -0.24 0.07 0.08 -0.04 2.02 1.89 2bt4I1 PRO 1715 HG2 -0.09 0.04 0.09 -0.04 2.03 2.02 2bt4I1 PRO 1715 HG3 -0.17 0.13 0.10 -0.04 2.03 2.04 2bt4I1 PRO 1715 HD2 -0.12 0.05 0.21 -0.04 3.68 3.78 2bt4I1 PRO 1715 HD3 -0.13 0.19 0.24 -0.04 3.65 3.91 2bt4I1 PHE 1716 H -0.26 0.08 -0.22 -0.55 8.34 7.38 2bt4I1 PHE 1716 HA -0.13 0.12 0.42 -0.75 4.62 4.28 2bt4I1 PHE 1716 HB2 -0.07 0.05 0.09 -0.04 3.15 3.17 2bt4I1 PHE 1716 HB3 -0.09 0.00 0.08 -0.04 3.06 3.01 2bt4I1 PHE 1716 HD2 -0.14 0.03 -0.14 -0.04 7.28 6.99 2bt4I1 PHE 1716 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.24 2bt4I1 PHE 1716 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 2bt4I1 ARG 1717 H -0.87 0.33 -0.34 -0.55 8.46 7.03 2bt4I1 ARG 1717 HA -1.16 0.06 0.36 -0.75 4.34 2.85 2bt4I1 ARG 1717 HB2 -0.36 0.22 0.02 -0.04 1.90 1.74 2bt4I1 ARG 1717 HB3 -0.35 -0.09 0.09 -0.04 1.80 1.42 2bt4I1 ARG 1717 HG2 -0.61 -0.01 -0.02 -0.04 1.67 0.98 2bt4I1 ARG 1717 HG3 -1.15 -0.06 0.02 -0.04 1.67 0.44 2bt4I1 ARG 1717 HD2 -0.21 -0.03 0.03 -0.04 3.22 2.96 2bt4I1 ARG 1717 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 2bt4I1 HIS 1718 H -0.14 0.40 -0.58 -0.55 8.41 7.55 2bt4I1 HIS 1718 HA -0.22 0.02 0.02 -0.75 4.63 3.70 2bt4I1 HIS 1718 HB2 -0.01 0.09 0.02 -0.04 3.26 3.32 2bt4I1 HIS 1718 HB3 0.06 -0.07 -0.04 -0.04 3.20 3.11 2bt4I1 HIS 1718 HD2 -0.21 -0.00 -0.32 -0.04 6.97 6.40 2bt4I1 HIS 1718 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.60 2bt4I1 HIS 1719 H 0.13 0.27 -0.29 -0.55 8.41 7.98 2bt4I1 HIS 1719 HA 0.04 0.13 0.77 -0.75 4.63 4.82 2bt4I1 HIS 1719 HB2 0.00 0.00 -0.03 -0.04 3.26 3.19 2bt4I1 HIS 1719 HB3 -0.02 0.05 0.07 -0.04 3.20 3.26 2bt4I1 HIS 1719 HD2 -0.04 0.03 -0.04 -0.04 6.97 6.87 2bt4I1 HIS 1719 HE1 -1.43 -0.05 -0.21 -0.04 7.75 6.01 2bt4I1 SER 1720 H -0.70 0.24 0.07 -0.55 8.46 7.53 2bt4I1 SER 1720 HA -0.14 0.33 0.72 -0.75 4.49 4.65 2bt4I1 SER 1720 HB2 -0.07 0.10 -0.21 -0.04 3.95 3.72 2bt4I1 SER 1720 HB3 -0.10 0.05 0.02 -0.04 3.93 3.87 2bt4I1 TYR 1721 H -0.05 0.52 0.16 -0.55 8.29 8.37 2bt4I1 TYR 1721 HA 0.01 0.11 0.57 -0.75 4.56 4.51 2bt4I1 TYR 1721 HB2 0.05 0.02 -0.04 -0.04 3.06 3.05 2bt4I1 TYR 1721 HB3 0.05 -0.02 -0.09 -0.04 2.98 2.87 2bt4I1 TYR 1721 HD2 0.13 -0.02 -0.28 -0.04 7.15 6.94 2bt4I1 TYR 1721 HE2 0.11 0.06 -0.06 -0.04 6.85 6.92 2bt4I1 VAL 1722 H 0.07 0.16 -0.10 -0.55 8.24 7.82 2bt4I1 VAL 1722 HA 0.06 0.09 0.24 -0.75 4.13 3.77 2bt4I1 VAL 1722 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 2bt4I1 VAL 1722 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 2bt4I1 VAL 1722 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 2bt4I1 SER 1723 H -0.01 0.13 -0.46 -0.55 8.46 7.57 2bt4I1 SER 1723 HA 0.02 0.06 0.29 -0.75 4.49 4.11 2bt4I1 SER 1723 HB2 -0.06 0.15 0.03 -0.04 3.95 4.03 2bt4I1 SER 1723 HB3 0.01 0.06 0.01 -0.04 3.93 3.98 2bt4I1 GLN 1724 H 0.03 0.36 -0.52 -0.55 8.47 7.80 2bt4I1 GLN 1724 HA 0.04 0.08 0.47 -0.75 4.36 4.19 2bt4I1 GLN 1724 HB2 0.10 0.08 0.07 -0.04 2.15 2.35 2bt4I1 GLN 1724 HB3 0.08 -0.03 0.08 -0.04 2.02 2.10 2bt4I1 GLN 1724 HG2 0.06 -0.00 -0.02 -0.04 2.40 2.40 2bt4I1 GLN 1724 HG3 0.05 0.06 0.07 -0.04 2.39 2.53 2bt4I1 GLN 1724 HE21 0.30 -0.05 -0.04 -0.04 6.97 7.14 2bt4I1 GLN 1724 HE22 0.21 0.02 -0.07 -0.04 7.69 7.81 2bt4I1 ARG 1725 H 0.04 0.27 -0.25 -0.55 8.46 7.97 2bt4I1 ARG 1725 HA 0.03 0.24 0.93 -0.75 4.34 4.78 2bt4I1 ARG 1725 HB2 0.03 -0.04 -0.10 -0.04 1.90 1.75 2bt4I1 ARG 1725 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 2bt4I1 ARG 1725 HG2 0.03 -0.12 -0.34 -0.04 1.67 1.19 2bt4I1 ARG 1725 HG3 0.02 -0.02 -0.41 -0.04 1.67 1.22 2bt4I1 ARG 1725 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 2bt4I1 ARG 1725 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.06 2bt4I1 ALA 1726 H 0.02 0.31 0.11 -0.55 8.40 8.30 2bt4I1 ALA 1726 HA 0.01 -0.04 0.24 -0.75 4.34 3.80 2bt4I1 ALA 1726 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.32 2bt4I1 ASP 1727 H 0.01 0.26 0.39 -0.55 8.40 8.51 2bt4I1 ASP 1727 HA 0.01 0.09 0.50 -0.75 4.63 4.48 2bt4I1 ASP 1727 HB2 0.01 0.01 0.31 -0.04 2.71 3.00 2bt4I1 ASP 1727 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 2bt4I1 GLY 1728 H 0.00 0.30 0.21 -0.55 8.43 8.40 2bt4I1 GLY 1728 HA2 0.01 0.19 0.80 -0.51 4.01 4.49 2bt4I1 GLY 1728 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 2bt4I1 VAL 1729 H 0.02 0.30 0.16 -0.55 8.24 8.16 2bt4I1 VAL 1729 HA 0.01 0.23 0.87 -0.75 4.13 4.49 2bt4I1 VAL 1729 HB 0.05 0.00 0.05 -0.04 2.12 2.18 2bt4I1 VAL 1729 HG13 0.11 -0.04 -0.20 -0.04 0.97 0.80 2bt4I1 VAL 1729 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 2bt4I1 VAL 1730 H 0.01 0.69 0.26 -0.55 8.24 8.65 2bt4I1 VAL 1730 HA 0.07 0.17 0.88 -0.75 4.13 4.49 2bt4I1 VAL 1730 HB 0.02 0.00 0.12 -0.04 2.12 2.23 2bt4I1 VAL 1730 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.98 2bt4I1 VAL 1730 HG23 0.09 0.01 -0.22 -0.04 0.95 0.79 2bt4I1 ALA 1731 H 0.09 0.32 0.18 -0.55 8.40 8.44 2bt4I1 ALA 1731 HA 0.10 0.23 0.91 -0.75 4.34 4.83 2bt4I1 ALA 1731 HB3 0.12 -0.01 0.01 -0.04 1.41 1.50 2bt4I1 GLY 1732 H 0.06 0.50 -0.27 -0.55 8.43 8.18 2bt4I1 GLY 1732 HA2 0.02 -0.02 0.04 -0.51 4.01 3.54 2bt4I1 GLY 1732 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 2bt4I1 CYS 1733 H 0.05 0.13 -0.27 -0.55 8.50 7.86 2bt4I1 CYS 1733 HA 0.06 0.23 0.76 -0.75 4.58 4.88 2bt4I1 CYS 1733 HB2 0.06 -0.05 -0.06 -0.04 2.97 2.87 2bt4I1 CYS 1733 HB3 0.03 -0.05 0.04 -0.04 2.97 2.95 2bt4I1 GLY 1734 H 0.03 0.33 -0.29 -0.55 8.43 7.95 2bt4I1 GLY 1734 HA2 0.05 0.16 0.31 -0.51 4.01 4.02 2bt4I1 GLY 1734 HA3 0.02 0.03 0.42 -0.51 4.01 3.98 2bt4I1 VAL 1735 H 0.06 0.19 0.15 -0.55 8.24 8.10 2bt4I1 VAL 1735 HA 0.30 0.06 0.35 -0.75 4.13 4.09 2bt4I1 VAL 1735 HB 0.05 0.00 0.06 -0.04 2.12 2.19 2bt4I1 VAL 1735 HG13 0.09 0.02 0.02 -0.04 0.97 1.06 2bt4I1 VAL 1735 HG23 0.01 0.01 -0.03 -0.04 0.95 0.91 2bt4I1 GLN 1736 H -0.04 0.17 -0.19 -0.55 8.47 7.87 2bt4I1 GLN 1736 HA -0.16 0.01 0.47 -0.75 4.36 3.93 2bt4I1 GLN 1736 HB2 -0.13 -0.04 0.10 -0.04 2.15 2.04 2bt4I1 GLN 1736 HB3 -0.30 0.27 0.06 -0.04 2.02 2.01 2bt4I1 GLN 1736 HG2 -0.99 -0.05 -0.01 -0.04 2.40 1.31 2bt4I1 GLN 1736 HG3 -0.22 -0.02 0.06 -0.04 2.39 2.17 2bt4I1 GLN 1736 HE21 0.14 0.03 -0.02 -0.04 6.97 7.08 2bt4I1 GLN 1736 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 2bt4I1 GLY 1737 H -0.11 0.56 -0.63 -0.55 8.43 7.71 2bt4I1 GLY 1737 HA2 -0.14 0.03 0.29 -0.51 4.01 3.67 2bt4I1 GLY 1737 HA3 -0.09 0.05 0.09 -0.51 4.01 3.56 2bt4I1 TYR 1738 H 0.14 0.38 -0.38 -0.55 8.29 7.89 2bt4I1 TYR 1738 HA 0.01 0.03 0.35 -0.75 4.56 4.19 2bt4I1 TYR 1738 HB2 0.01 0.17 0.06 -0.04 3.06 3.26 2bt4I1 TYR 1738 HB3 0.06 0.01 -0.08 -0.04 2.98 2.92 2bt4I1 TYR 1738 HD2 0.03 0.08 -0.00 -0.04 7.15 7.22 2bt4I1 TYR 1738 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 2bt4I1 VAL 1739 H 0.00 0.22 -0.28 -0.55 8.24 7.64 2bt4I1 VAL 1739 HA 0.08 0.03 0.38 -0.75 4.13 3.87 2bt4I1 VAL 1739 HB -0.18 0.16 0.17 -0.04 2.12 2.22 2bt4I1 VAL 1739 HG13 0.10 0.00 -0.11 -0.04 0.97 0.92 2bt4I1 VAL 1739 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 2bt4I1 PHE 1740 H -0.12 0.49 -0.14 -0.55 8.34 8.02 2bt4I1 PHE 1740 HA 0.00 0.04 0.33 -0.75 4.62 4.23 2bt4I1 PHE 1740 HB2 0.00 0.11 0.11 -0.04 3.15 3.33 2bt4I1 PHE 1740 HB3 -0.00 -0.01 -0.03 -0.04 3.06 2.98 2bt4I1 PHE 1740 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 2bt4I1 PHE 1740 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.29 2bt4I1 PHE 1740 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.24 2bt4I1 GLY 1741 H 0.11 0.56 -0.24 -0.55 8.43 8.31 2bt4I1 GLY 1741 HA2 0.05 -0.00 0.36 -0.51 4.01 3.90 2bt4I1 GLY 1741 HA3 0.04 0.02 0.25 -0.51 4.01 3.80 2bt4I1 VAL 1742 H 0.09 0.54 -0.18 -0.55 8.24 8.14 2bt4I1 VAL 1742 HA 0.04 0.03 0.42 -0.75 4.13 3.86 2bt4I1 VAL 1742 HB 0.08 0.11 0.07 -0.04 2.12 2.34 2bt4I1 VAL 1742 HG13 0.06 -0.00 -0.34 -0.04 0.97 0.65 2bt4I1 VAL 1742 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 2bt4I1 GLU 1743 H 0.04 0.59 -0.12 -0.55 8.60 8.56 2bt4I1 GLU 1743 HA -0.35 0.06 0.42 -0.75 4.29 3.67 2bt4I1 GLU 1743 HB2 0.06 0.04 0.13 -0.04 2.09 2.27 2bt4I1 GLU 1743 HB3 -0.07 -0.03 -0.04 -0.04 1.99 1.81 2bt4I1 GLU 1743 HG2 -0.13 0.02 -0.02 -0.04 2.34 2.17 2bt4I1 GLU 1743 HG3 0.07 0.10 -0.02 -0.04 2.34 2.45 2bt4I1 ARG 1744 H 0.01 0.54 -0.27 -0.55 8.46 8.19 2bt4I1 ARG 1744 HA -0.03 0.03 0.46 -0.75 4.34 4.05 2bt4I1 ARG 1744 HB2 0.00 0.01 0.06 -0.04 1.90 1.94 2bt4I1 ARG 1744 HB3 0.01 0.08 0.08 -0.04 1.80 1.92 2bt4I1 ARG 1744 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 2bt4I1 ARG 1744 HG3 -0.00 0.02 -0.16 -0.04 1.67 1.48 2bt4I1 ARG 1744 HD2 -0.02 -0.00 0.08 -0.04 3.22 3.24 2bt4I1 ARG 1744 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2bt4I1 ILE 1745 H 0.00 0.55 -0.10 -0.55 8.25 8.15 2bt4I1 ILE 1745 HA 0.00 0.03 0.35 -0.75 4.18 3.81 2bt4I1 ILE 1745 HB 0.02 0.07 0.08 -0.04 1.89 2.01 2bt4I1 ILE 1745 HG12 0.02 0.25 -0.02 -0.04 1.49 1.70 2bt4I1 ILE 1745 HG13 0.02 -0.09 -0.24 -0.04 1.21 0.86 2bt4I1 ILE 1745 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 2bt4I1 ILE 1745 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 2bt4I1 ALA 1746 H -0.04 0.55 -0.28 -0.55 8.40 8.08 2bt4I1 ALA 1746 HA 0.01 0.02 0.31 -0.75 4.34 3.92 2bt4I1 ALA 1746 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 2bt4I1 ALA 1747 H -0.05 0.41 -0.30 -0.55 8.40 7.91 2bt4I1 ALA 1747 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2bt4I1 ALA 1747 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 2bt4I1 LEU 1748 H -0.01 0.41 -0.22 -0.55 8.37 8.01 2bt4I1 LEU 1748 HA 0.00 0.06 0.49 -0.75 4.35 4.15 2bt4I1 LEU 1748 HB2 0.00 0.04 0.14 -0.04 1.64 1.79 2bt4I1 LEU 1748 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 2bt4I1 LEU 1748 HG -0.01 0.06 0.01 -0.04 1.64 1.66 2bt4I1 LEU 1748 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.80 2bt4I1 LEU 1748 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2bt4I1 ALA 1749 H 0.01 0.63 -0.03 -0.55 8.40 8.46 2bt4I1 ALA 1749 HA 0.01 0.18 0.61 -0.75 4.34 4.39 2bt4I1 ALA 1749 HB3 0.02 -0.00 0.17 -0.04 1.41 1.55 2bt4I1 GLY 1750 H 0.01 0.22 -0.98 -0.55 8.43 7.13 2bt4I1 GLY 1750 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 2bt4I1 GLY 1750 HA3 0.02 0.02 0.21 -0.51 4.01 3.75