============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 9 0.840 -39.830 -14.015 -31.950 -99.200 -91.000 PHE 25 1.000 -28.490 -5.644 -19.206 -99.200 -91.000 PHE 34 1.000 -24.518 -10.173 -18.640 -99.200 -91.000 TYR 48 0.840 -32.584 -25.390 -22.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i08B1 MET 1670 HA 0.01 -0.00 0.24 -0.75 4.52 4.01 3i08B1 ASP 1671 H 0.01 0.13 0.06 -0.55 8.40 8.05 3i08B1 ASP 1671 HA 0.01 0.10 0.14 -0.75 4.63 4.12 3i08B1 ASP 1671 HB2 0.00 0.00 0.13 -0.04 2.71 2.80 3i08B1 ASP 1671 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 3i08B1 VAL 1672 H 0.01 0.82 0.14 -0.55 8.24 8.65 3i08B1 VAL 1672 HA 0.01 0.05 0.65 -0.75 4.13 4.08 3i08B1 VAL 1672 HB 0.01 0.07 0.11 -0.04 2.12 2.27 3i08B1 VAL 1672 HG13 0.01 -0.05 -0.04 -0.04 0.97 0.85 3i08B1 VAL 1672 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 3i08B1 ARG 1673 H 0.01 0.15 0.18 -0.55 8.46 8.25 3i08B1 ARG 1673 HA 0.01 0.21 0.71 -0.75 4.34 4.51 3i08B1 ARG 1673 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 3i08B1 ARG 1673 HB3 0.01 -0.00 0.17 -0.04 1.80 1.93 3i08B1 ARG 1673 HG2 0.01 0.01 -0.20 -0.04 1.67 1.44 3i08B1 ARG 1673 HG3 0.01 -0.00 -0.00 -0.04 1.67 1.63 3i08B1 ARG 1673 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 3i08B1 ARG 1673 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 3i08B1 GLY 1674 H 0.01 0.16 -0.17 -0.55 8.43 7.88 3i08B1 GLY 1674 HA2 0.02 0.04 0.26 -0.51 4.01 3.83 3i08B1 GLY 1674 HA3 0.01 0.14 0.61 -0.51 4.01 4.27 3i08B1 SER 1675 H 0.02 0.19 0.17 -0.55 8.46 8.29 3i08B1 SER 1675 HA 0.02 0.22 1.00 -0.75 4.49 4.97 3i08B1 SER 1675 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.87 3i08B1 SER 1675 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 3i08B1 ILE 1676 H 0.03 0.23 0.11 -0.55 8.25 8.07 3i08B1 ILE 1676 HA -0.03 0.17 0.99 -0.75 4.18 4.55 3i08B1 ILE 1676 HB -0.01 0.04 -0.00 -0.04 1.89 1.88 3i08B1 ILE 1676 HG12 0.20 -0.04 -0.11 -0.04 1.49 1.51 3i08B1 ILE 1676 HG13 -0.16 0.10 -0.26 -0.04 1.21 0.85 3i08B1 ILE 1676 HG23 0.06 0.00 0.03 -0.04 0.93 0.98 3i08B1 ILE 1676 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.74 3i08B1 VAL 1677 H -0.07 0.19 0.11 -0.55 8.24 7.91 3i08B1 VAL 1677 HA 0.10 0.19 0.86 -0.75 4.13 4.53 3i08B1 VAL 1677 HB -0.01 0.02 -0.09 -0.04 2.12 2.00 3i08B1 VAL 1677 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 3i08B1 VAL 1677 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 3i08B1 TYR 1678 H 0.19 0.23 0.16 -0.55 8.29 8.31 3i08B1 TYR 1678 HA -0.02 0.15 0.90 -0.75 4.56 4.84 3i08B1 TYR 1678 HB2 -0.01 0.00 0.13 -0.04 3.06 3.14 3i08B1 TYR 1678 HB3 -0.01 0.00 -0.05 -0.04 2.98 2.88 3i08B1 TYR 1678 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.95 3i08B1 TYR 1678 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 3i08B1 LEU 1679 H 0.00 0.21 0.15 -0.55 8.37 8.19 3i08B1 LEU 1679 HA 0.03 0.21 1.11 -0.75 4.35 4.94 3i08B1 LEU 1679 HB2 -0.03 -0.02 0.00 -0.04 1.64 1.55 3i08B1 LEU 1679 HB3 -0.01 0.11 -0.07 -0.04 1.64 1.63 3i08B1 LEU 1679 HG -0.03 -0.13 -0.59 -0.04 1.64 0.84 3i08B1 LEU 1679 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 3i08B1 LEU 1679 HD23 -0.01 0.05 -0.09 -0.04 0.89 0.80 3i08B1 GLU 1680 H 0.02 0.17 0.18 -0.55 8.60 8.42 3i08B1 GLU 1680 HA 0.02 0.12 0.82 -0.75 4.29 4.49 3i08B1 GLU 1680 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 3i08B1 GLU 1680 HB3 0.01 -0.00 -0.09 -0.04 1.99 1.87 3i08B1 GLU 1680 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 3i08B1 GLU 1680 HG3 0.01 0.02 -0.01 -0.04 2.34 2.33 3i08B1 ILE 1681 H 0.01 0.21 0.10 -0.55 8.25 8.02 3i08B1 ILE 1681 HA 0.01 0.21 0.89 -0.75 4.18 4.53 3i08B1 ILE 1681 HB 0.03 -0.00 0.11 -0.04 1.89 1.99 3i08B1 ILE 1681 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.39 3i08B1 ILE 1681 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.11 3i08B1 ILE 1681 HG23 0.04 0.00 -0.11 -0.04 0.93 0.83 3i08B1 ILE 1681 HD13 -0.01 0.04 -0.36 -0.04 0.88 0.51 3i08B1 ASP 1682 H 0.01 0.27 0.04 -0.55 8.40 8.16 3i08B1 ASP 1682 HA 0.01 0.15 0.81 -0.75 4.63 4.84 3i08B1 ASP 1682 HB2 0.01 0.05 -0.02 -0.04 2.71 2.70 3i08B1 ASP 1682 HB3 0.00 0.04 0.16 -0.04 2.70 2.87 3i08B1 ASN 1683 H 0.01 0.27 0.11 -0.55 8.53 8.37 3i08B1 ASN 1683 HA -0.01 0.18 0.94 -0.75 4.76 5.12 3i08B1 ASN 1683 HB2 -0.01 0.09 0.01 -0.04 2.88 2.93 3i08B1 ASN 1683 HB3 -0.02 -0.05 0.12 -0.04 2.79 2.80 3i08B1 ASN 1683 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 3i08B1 ASN 1683 HD22 -0.01 -0.00 -0.09 -0.04 7.74 7.60 3i08B1 ARG 1684 H -0.00 0.13 -0.21 -0.55 8.46 7.83 3i08B1 ARG 1684 HA -0.01 0.12 0.37 -0.75 4.34 4.07 3i08B1 ARG 1684 HB2 -0.00 0.07 0.10 -0.04 1.90 2.02 3i08B1 ARG 1684 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.82 3i08B1 ARG 1684 HG2 -0.00 -0.08 -0.07 -0.04 1.67 1.47 3i08B1 ARG 1684 HG3 -0.00 0.06 -0.37 -0.04 1.67 1.32 3i08B1 ARG 1684 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 3i08B1 ARG 1684 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 3i08B1 GLN 1685 H -0.01 0.00 -0.43 -0.55 8.47 7.48 3i08B1 GLN 1685 HA -0.01 0.29 1.01 -0.75 4.36 4.90 3i08B1 GLN 1685 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 3i08B1 GLN 1685 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 3i08B1 GLN 1685 HG2 -0.00 -0.09 -0.23 -0.04 2.40 2.04 3i08B1 GLN 1685 HG3 -0.00 0.03 -0.04 -0.04 2.39 2.33 3i08B1 GLN 1685 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 3i08B1 GLN 1685 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 3i08B1 CYS 1686 H -0.02 0.05 0.00 -0.55 8.50 7.99 3i08B1 CYS 1686 HA -0.03 0.09 0.31 -0.75 4.58 4.20 3i08B1 CYS 1686 HB2 -0.05 0.04 0.08 -0.04 2.97 3.00 3i08B1 CYS 1686 HB3 -0.03 -0.01 0.10 -0.04 2.97 2.99 3i08B1 VAL 1687 H -0.02 0.23 -0.54 -0.55 8.24 7.36 3i08B1 VAL 1687 HA -0.04 0.18 0.39 -0.75 4.13 3.91 3i08B1 VAL 1687 HB -0.02 0.00 -0.02 -0.04 2.12 2.04 3i08B1 VAL 1687 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.87 3i08B1 VAL 1687 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 3i08B1 GLN 1688 H -0.02 0.25 -0.29 -0.55 8.47 7.87 3i08B1 GLN 1688 HA -0.02 0.08 0.33 -0.75 4.36 4.00 3i08B1 GLN 1688 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 3i08B1 GLN 1688 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 3i08B1 GLN 1688 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 3i08B1 GLN 1688 HG3 -0.01 0.05 0.18 -0.04 2.39 2.56 3i08B1 GLN 1688 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 3i08B1 GLN 1688 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 3i08B1 ALA 1689 H -0.02 0.14 -0.39 -0.55 8.40 7.58 3i08B1 ALA 1689 HA -0.02 0.06 0.56 -0.75 4.34 4.19 3i08B1 ALA 1689 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.40 3i08B1 SER 1690 H -0.04 0.40 0.09 -0.55 8.46 8.36 3i08B1 SER 1690 HA -0.03 0.21 0.62 -0.75 4.49 4.54 3i08B1 SER 1690 HB2 -0.04 -0.11 0.19 -0.04 3.95 3.95 3i08B1 SER 1690 HB3 -0.03 0.10 -0.13 -0.04 3.93 3.83 3i08B1 SER 1691 H -0.05 0.14 0.13 -0.55 8.46 8.13 3i08B1 SER 1691 HA -0.06 0.23 0.74 -0.75 4.49 4.65 3i08B1 SER 1691 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 3i08B1 SER 1691 HB3 -0.04 0.06 0.05 -0.04 3.93 3.97 3i08B1 GLN 1692 H -0.09 0.08 -0.25 -0.55 8.47 7.66 3i08B1 GLN 1692 HA -0.19 0.16 0.59 -0.75 4.36 4.16 3i08B1 GLN 1692 HB2 -0.11 -0.00 0.12 -0.04 2.15 2.12 3i08B1 GLN 1692 HB3 -0.17 0.03 0.11 -0.04 2.02 1.94 3i08B1 GLN 1692 HG2 -0.08 0.06 -0.05 -0.04 2.40 2.29 3i08B1 GLN 1692 HG3 -0.07 -0.12 -0.04 -0.04 2.39 2.12 3i08B1 GLN 1692 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3i08B1 GLN 1692 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 3i08B1 CYS 1693 H -0.19 0.51 -0.33 -0.55 8.50 7.94 3i08B1 CYS 1693 HA -0.32 0.16 0.78 -0.75 4.58 4.45 3i08B1 CYS 1693 HB2 -0.09 0.04 -0.14 -0.04 2.97 2.74 3i08B1 CYS 1693 HB3 -0.07 -0.04 -0.07 -0.04 2.97 2.74 3i08B1 PHE 1694 H -0.04 0.15 0.06 -0.55 8.34 7.96 3i08B1 PHE 1694 HA -0.03 0.16 0.86 -0.75 4.62 4.86 3i08B1 PHE 1694 HB2 -0.05 0.01 0.10 -0.04 3.15 3.18 3i08B1 PHE 1694 HB3 -0.02 0.01 0.03 -0.04 3.06 3.04 3i08B1 PHE 1694 HD2 -0.07 -0.02 -0.03 -0.04 7.28 7.12 3i08B1 PHE 1694 HE2 -0.24 0.04 -0.09 -0.04 7.38 7.04 3i08B1 PHE 1694 HZ -0.06 0.05 -0.10 -0.04 7.32 7.17 3i08B1 GLN 1695 H 0.11 0.22 0.17 -0.55 8.47 8.43 3i08B1 GLN 1695 HA 0.05 0.19 0.75 -0.75 4.36 4.60 3i08B1 GLN 1695 HB2 0.04 -0.01 0.04 -0.04 2.15 2.18 3i08B1 GLN 1695 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 3i08B1 GLN 1695 HG2 0.01 0.03 -0.08 -0.04 2.40 2.32 3i08B1 GLN 1695 HG3 0.03 0.01 0.09 -0.04 2.39 2.48 3i08B1 GLN 1695 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 3i08B1 GLN 1695 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 3i08B1 SER 1696 H 0.13 0.11 -0.23 -0.55 8.46 7.93 3i08B1 SER 1696 HA 0.03 0.22 0.87 -0.75 4.49 4.85 3i08B1 SER 1696 HB2 0.03 0.15 0.03 -0.04 3.95 4.12 3i08B1 SER 1696 HB3 0.06 0.02 -0.06 -0.04 3.93 3.90 3i08B1 ALA 1697 H 0.00 0.27 0.14 -0.55 8.40 8.27 3i08B1 ALA 1697 HA -0.04 0.10 0.41 -0.75 4.34 4.05 3i08B1 ALA 1697 HB3 -0.02 0.05 0.16 -0.04 1.41 1.56 3i08B1 THR 1698 H -0.03 0.11 -0.19 -0.55 8.28 7.63 3i08B1 THR 1698 HA -0.05 0.07 0.28 -0.75 4.39 3.92 3i08B1 THR 1698 HB -0.02 -0.02 0.01 -0.04 4.32 4.26 3i08B1 THR 1698 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.08 3i08B1 ASP 1699 H -0.06 0.11 -0.19 -0.55 8.40 7.71 3i08B1 ASP 1699 HA -0.10 0.08 0.44 -0.75 4.63 4.29 3i08B1 ASP 1699 HB2 -0.13 0.03 0.08 -0.04 2.71 2.64 3i08B1 ASP 1699 HB3 -0.10 0.06 -0.02 -0.04 2.70 2.60 3i08B1 VAL 1700 H -0.40 0.27 -0.27 -0.55 8.24 7.29 3i08B1 VAL 1700 HA -0.80 0.01 0.36 -0.75 4.13 2.95 3i08B1 VAL 1700 HB -0.16 0.24 0.24 -0.04 2.12 2.41 3i08B1 VAL 1700 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 3i08B1 VAL 1700 HG23 -0.13 0.00 0.02 -0.04 0.95 0.81 3i08B1 ALA 1701 H -0.14 0.59 -0.04 -0.55 8.40 8.26 3i08B1 ALA 1701 HA -0.06 -0.02 0.31 -0.75 4.34 3.82 3i08B1 ALA 1701 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 3i08B1 ALA 1702 H -0.08 0.78 -0.01 -0.55 8.40 8.54 3i08B1 ALA 1702 HA -0.03 -0.03 0.40 -0.75 4.34 3.92 3i08B1 ALA 1702 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 3i08B1 PHE 1703 H -0.02 0.78 -0.15 -0.55 8.34 8.40 3i08B1 PHE 1703 HA -0.02 -0.02 0.39 -0.75 4.62 4.23 3i08B1 PHE 1703 HB2 -0.20 0.01 0.11 -0.04 3.15 3.02 3i08B1 PHE 1703 HB3 -0.12 0.11 0.16 -0.04 3.06 3.16 3i08B1 PHE 1703 HD2 0.12 -0.01 -0.11 -0.04 7.28 7.24 3i08B1 PHE 1703 HE2 0.08 0.00 -0.04 -0.04 7.38 7.38 3i08B1 PHE 1703 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 3i08B1 LEU 1704 H 0.09 0.48 -0.05 -0.55 8.37 8.35 3i08B1 LEU 1704 HA 0.03 0.01 0.47 -0.75 4.35 4.11 3i08B1 LEU 1704 HB2 0.00 0.12 0.17 -0.04 1.64 1.89 3i08B1 LEU 1704 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 3i08B1 LEU 1704 HG 0.06 0.13 0.02 -0.04 1.64 1.81 3i08B1 LEU 1704 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 3i08B1 LEU 1704 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.92 3i08B1 GLY 1705 H -0.03 0.69 0.05 -0.55 8.43 8.60 3i08B1 GLY 1705 HA2 -0.03 -0.02 0.44 -0.51 4.01 3.89 3i08B1 GLY 1705 HA3 -0.04 0.05 0.30 -0.51 4.01 3.81 3i08B1 ALA 1706 H -0.09 0.83 -0.21 -0.55 8.40 8.39 3i08B1 ALA 1706 HA -0.08 -0.03 0.43 -0.75 4.34 3.90 3i08B1 ALA 1706 HB3 -0.17 0.05 0.10 -0.04 1.41 1.35 3i08B1 LEU 1707 H -0.22 0.58 0.01 -0.55 8.37 8.19 3i08B1 LEU 1707 HA -0.16 0.02 0.39 -0.75 4.35 3.85 3i08B1 LEU 1707 HB2 -0.11 0.05 0.24 -0.04 1.64 1.78 3i08B1 LEU 1707 HB3 -0.06 -0.11 -0.14 -0.04 1.64 1.29 3i08B1 LEU 1707 HG -0.54 0.06 0.03 -0.04 1.64 1.15 3i08B1 LEU 1707 HD13 0.09 -0.03 0.01 -0.04 0.93 0.96 3i08B1 LEU 1707 HD23 -0.12 0.05 0.00 -0.04 0.89 0.79 3i08B1 ALA 1708 H -0.06 0.75 -0.13 -0.55 8.40 8.42 3i08B1 ALA 1708 HA -0.02 -0.11 0.44 -0.75 4.34 3.89 3i08B1 ALA 1708 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3i08B1 SER 1709 H -0.04 0.60 -0.01 -0.55 8.46 8.46 3i08B1 SER 1709 HA -0.03 -0.03 0.38 -0.75 4.49 4.06 3i08B1 SER 1709 HB2 -0.03 -0.09 0.09 -0.04 3.95 3.88 3i08B1 SER 1709 HB3 -0.04 0.08 0.17 -0.04 3.93 4.10 3i08B1 LEU 1710 H -0.05 0.35 -0.65 -0.55 8.37 7.48 3i08B1 LEU 1710 HA -0.03 0.05 0.60 -0.75 4.35 4.21 3i08B1 LEU 1710 HB2 -0.06 0.16 0.08 -0.04 1.64 1.78 3i08B1 LEU 1710 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.49 3i08B1 LEU 1710 HG -0.05 -0.05 -0.01 -0.04 1.64 1.49 3i08B1 LEU 1710 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 3i08B1 LEU 1710 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.74 3i08B1 GLY 1711 H -0.02 0.91 -0.24 -0.55 8.43 8.53 3i08B1 GLY 1711 HA2 -0.01 -0.05 0.41 -0.51 4.01 3.85 3i08B1 GLY 1711 HA3 -0.01 -0.04 0.47 -0.51 4.01 3.92 3i08B1 SER 1712 H -0.02 0.20 -0.11 -0.55 8.46 7.98 3i08B1 SER 1712 HA -0.00 0.06 0.44 -0.75 4.49 4.24 3i08B1 SER 1712 HB2 -0.01 -0.12 0.17 -0.04 3.95 3.96 3i08B1 SER 1712 HB3 -0.01 0.19 -0.03 -0.04 3.93 4.04 3i08B1 LEU 1713 H -0.00 0.17 -0.06 -0.55 8.37 7.93 3i08B1 LEU 1713 HA 0.02 0.13 0.66 -0.75 4.35 4.40 3i08B1 LEU 1713 HB2 -0.00 0.00 -0.06 -0.04 1.64 1.53 3i08B1 LEU 1713 HB3 0.01 0.03 0.19 -0.04 1.64 1.83 3i08B1 LEU 1713 HG 0.04 -0.00 0.04 -0.04 1.64 1.67 3i08B1 LEU 1713 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 3i08B1 LEU 1713 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3i08B1 ASN 1714 H 0.03 0.31 -0.32 -0.55 8.53 8.00 3i08B1 ASN 1714 HA 0.02 0.11 0.33 -0.75 4.76 4.47 3i08B1 ASN 1714 HB2 0.02 -0.00 0.15 -0.04 2.88 3.01 3i08B1 ASN 1714 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 3i08B1 ASN 1714 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 3i08B1 ASN 1714 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 3i08B1 ILE 1715 H 0.04 0.58 0.42 -0.55 8.25 8.74 3i08B1 ILE 1715 HA 0.05 0.17 0.70 -0.75 4.18 4.34 3i08B1 ILE 1715 HB 0.16 -0.03 0.02 -0.04 1.89 2.01 3i08B1 ILE 1715 HG12 0.06 -0.01 -0.19 -0.04 1.49 1.31 3i08B1 ILE 1715 HG13 0.09 0.10 0.10 -0.04 1.21 1.45 3i08B1 ILE 1715 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.71 3i08B1 ILE 1715 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.83 3i08B1 PRO 1716 HA -0.05 0.13 0.41 -0.51 4.44 4.41 3i08B1 PRO 1716 HB2 -0.24 0.01 0.19 -0.04 2.28 2.21 3i08B1 PRO 1716 HB3 -0.08 0.02 0.10 -0.04 2.02 2.03 3i08B1 PRO 1716 HG2 -0.11 0.02 -0.03 -0.04 2.03 1.87 3i08B1 PRO 1716 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 3i08B1 PRO 1716 HD2 0.10 0.09 0.18 -0.04 3.68 4.01 3i08B1 PRO 1716 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 3i08B1 TYR 1717 H 0.15 0.31 -0.55 -0.55 8.29 7.65 3i08B1 TYR 1717 HA 0.00 0.18 0.80 -0.75 4.56 4.79 3i08B1 TYR 1717 HB2 0.00 -0.04 -0.10 -0.04 3.06 2.88 3i08B1 TYR 1717 HB3 0.00 0.01 -0.07 -0.04 2.98 2.88 3i08B1 TYR 1717 HD2 0.00 -0.03 -0.10 -0.04 7.15 6.98 3i08B1 TYR 1717 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3i08B1 LYS 1718 H 0.12 0.16 0.06 -0.55 8.42 8.22 3i08B1 LYS 1718 HA 0.05 0.21 0.86 -0.75 4.32 4.68 3i08B1 LYS 1718 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 3i08B1 LYS 1718 HB3 0.04 -0.03 0.19 -0.04 1.79 1.95 3i08B1 LYS 1718 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 3i08B1 LYS 1718 HG3 0.02 0.10 -0.14 -0.04 1.46 1.40 3i08B1 LYS 1718 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 3i08B1 LYS 1718 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 3i08B1 LYS 1718 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3i08B1 LYS 1718 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 3i08B1 ILE 1719 H 0.04 0.27 0.05 -0.55 8.25 8.06 3i08B1 ILE 1719 HA 0.01 0.07 0.75 -0.75 4.18 4.26 3i08B1 ILE 1719 HB 0.01 0.04 0.08 -0.04 1.89 1.98 3i08B1 ILE 1719 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.39 3i08B1 ILE 1719 HG13 -0.01 0.02 -0.04 -0.04 1.21 1.13 3i08B1 ILE 1719 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 3i08B1 ILE 1719 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 3i08B1 GLU 1720 H -0.01 0.03 0.19 -0.55 8.60 8.27 3i08B1 GLU 1720 HA -0.00 0.20 0.67 -0.75 4.29 4.40 3i08B1 GLU 1720 HB2 0.00 0.07 0.00 -0.04 2.09 2.13 3i08B1 GLU 1720 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3i08B1 GLU 1720 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 3i08B1 GLU 1720 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 3i08B1 ALA 1721 H -0.02 0.12 0.23 -0.55 8.40 8.18 3i08B1 ALA 1721 HA -0.02 0.17 0.66 -0.75 4.34 4.39 3i08B1 ALA 1721 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 3i08B1 VAL 1722 H -0.03 0.29 0.12 -0.55 8.24 8.06 3i08B1 VAL 1722 HA -0.06 0.13 0.84 -0.75 4.13 4.28 3i08B1 VAL 1722 HB -0.03 0.01 -0.29 -0.04 2.12 1.76 3i08B1 VAL 1722 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 3i08B1 VAL 1722 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 3i08B1 GLN 1723 H -0.08 0.27 0.20 -0.55 8.47 8.32 3i08B1 GLN 1723 HA -0.04 0.18 0.82 -0.75 4.36 4.56 3i08B1 GLN 1723 HB2 -0.06 -0.00 -0.06 -0.04 2.15 1.98 3i08B1 GLN 1723 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 3i08B1 GLN 1723 HG2 -0.03 0.06 0.05 -0.04 2.40 2.44 3i08B1 GLN 1723 HG3 -0.04 -0.05 -0.36 -0.04 2.39 1.90 3i08B1 GLN 1723 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 3i08B1 GLN 1723 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 3i08B1 SER 1724 H -0.03 0.28 0.19 -0.55 8.46 8.35 3i08B1 SER 1724 HA -0.04 0.18 0.91 -0.75 4.49 4.78 3i08B1 SER 1724 HB2 -0.04 0.03 -0.21 -0.04 3.95 3.69 3i08B1 SER 1724 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 3i08B1 GLU 1725 H -0.01 0.23 0.19 -0.55 8.60 8.47 3i08B1 GLU 1725 HA 0.01 0.19 0.94 -0.75 4.29 4.68 3i08B1 GLU 1725 HB2 0.04 0.03 0.00 -0.04 2.09 2.12 3i08B1 GLU 1725 HB3 0.06 -0.08 -0.01 -0.04 1.99 1.92 3i08B1 GLU 1725 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 3i08B1 GLU 1725 HG3 0.01 0.09 -0.26 -0.04 2.34 2.14 3i08B1 THR 1726 H 0.02 0.21 0.10 -0.55 8.28 8.05 3i08B1 THR 1726 HA 0.02 0.15 0.36 -0.75 4.39 4.16 3i08B1 THR 1726 HB 0.01 0.04 0.26 -0.04 4.32 4.59 3i08B1 THR 1726 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 3i08B1 VAL 1727 H 0.03 0.11 -0.00 -0.55 8.24 7.83 3i08B1 VAL 1727 HA 0.01 0.22 0.94 -0.75 4.13 4.55 3i08B1 VAL 1727 HB 0.01 0.05 -0.13 -0.04 2.12 2.01 3i08B1 VAL 1727 HG13 0.02 -0.04 0.09 -0.04 0.97 1.00 3i08B1 VAL 1727 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 3i08B1 GLU 1728 H 0.01 0.22 -0.01 -0.55 8.60 8.27 3i08B1 GLU 1728 HA 0.00 0.17 0.68 -0.75 4.29 4.38 3i08B1 GLU 1728 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 3i08B1 GLU 1728 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 3i08B1 GLU 1728 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 3i08B1 GLU 1728 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 3i08B1 PRO 1729 HA 0.00 0.06 -0.01 -0.51 4.44 3.99 3i08B1 PRO 1729 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 3i08B1 PRO 1729 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 3i08B1 PRO 1729 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 3i08B1 PRO 1729 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 3i08B1 PRO 1729 HD2 -0.01 0.05 0.10 -0.04 3.68 3.77 3i08B1 PRO 1729 HD3 0.01 0.22 0.23 -0.04 3.65 4.07