============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 4 0.900 77.211 134.164 23.381 -99.200 -91.000 HIS 20 0.900 77.829 124.429 10.714 -99.200 -91.000 PHE 22 1.000 77.235 126.895 17.344 -99.200 -91.000 TYR 25 0.840 76.624 121.782 29.311 -99.200 -91.000 TYR 33 0.840 72.779 137.851 31.913 -99.200 -91.000 HIS 36 0.900 70.151 140.569 39.401 -99.200 -91.000 HIS 37 0.900 63.121 137.976 32.321 -99.200 -91.000 PHE 40 1.000 52.794 135.739 36.658 -99.200 -91.000 PHE 45 1.000 67.834 132.212 27.623 -99.200 -91.000 TYR 50 0.840 64.589 131.911 23.950 -99.200 -91.000 PHE 62 1.000 75.582 133.655 7.187 -99.200 -91.000 PHE 95 1.000 72.671 125.596 2.714 -99.200 -91.000 TYR 101 0.840 73.881 128.698 7.933 -99.200 -91.000 PHE 103 1.000 67.075 131.434 15.505 -99.200 -91.000 PHE 106 1.000 65.096 121.574 19.369 -99.200 -91.000 TRP 114 1.040 66.558 116.843 23.496 -99.200 -91.000 TRP6 114 1.020 68.211 118.346 24.269 -99.200 -91.000 HIS 117 0.900 62.262 126.107 25.926 -99.200 -91.000 TYR 123 0.840 67.962 137.943 5.625 -99.200 -91.000 TYR 139 0.840 61.402 159.291 17.449 -99.200 -91.000 HIS 152 0.900 59.518 150.414 33.350 -99.200 -91.000 TYR 153 0.840 62.871 148.940 36.295 -99.200 -91.000 TYR 156 0.840 57.100 146.090 33.177 -99.200 -91.000 TYR 163 0.840 61.991 143.552 34.075 -99.200 -91.000 PHE 167 1.000 67.449 140.848 32.723 -99.200 -91.000 TRP 174 1.040 60.854 162.148 29.065 -99.200 -91.000 TRP6 174 1.020 63.158 161.638 29.167 -99.200 -91.000 PHE 186 1.000 75.816 146.932 29.938 -99.200 -91.000 TYR 197 0.840 76.529 138.128 27.080 -99.200 -91.000 HIS 200 0.900 74.497 141.520 29.413 -99.200 -91.000 PHE 208 1.000 62.800 143.029 23.138 -99.200 -91.000 TYR 213 0.840 55.771 152.531 30.346 -99.200 -91.000 HIS 217 0.900 44.572 145.167 23.046 -99.200 -91.000 TYR 224 0.840 49.824 143.258 27.378 -99.200 -91.000 PHE 232 1.000 68.930 141.472 17.307 -99.200 -91.000 TYR 235 0.840 72.005 148.332 11.167 -99.200 -91.000 TRP 243 1.040 69.612 158.832 24.539 -99.200 -91.000 TRP6 243 1.020 68.026 159.976 25.868 -99.200 -91.000 PHE 258 1.000 64.101 152.250 14.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kg6B1 SER 1684 HA 0.01 -0.02 0.14 -0.75 4.49 3.86 3kg6B1 SER 1684 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 3kg6B1 SER 1684 HB3 0.02 -0.23 0.16 -0.04 3.93 3.83 3kg6B1 ASN 1685 H 0.01 0.07 0.08 -0.55 8.53 8.14 3kg6B1 ASN 1685 HA -0.01 0.11 0.32 -0.75 4.76 4.43 3kg6B1 ASN 1685 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 3kg6B1 ASN 1685 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 3kg6B1 ASN 1685 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.93 3kg6B1 ASN 1685 HD22 0.02 0.02 -0.11 -0.04 7.74 7.63 3kg6B1 ALA 1686 H 0.02 -0.01 -0.40 -0.55 8.40 7.46 3kg6B1 ALA 1686 HA 0.04 0.00 0.27 -0.75 4.34 3.90 3kg6B1 ALA 1686 HB3 0.06 0.00 -0.13 -0.04 1.41 1.30 3kg6B1 HIS 1687 H 0.09 0.10 0.12 -0.55 8.41 8.18 3kg6B1 HIS 1687 HA -0.14 0.24 0.56 -0.75 4.63 4.54 3kg6B1 HIS 1687 HB2 -0.10 0.12 0.17 -0.04 3.26 3.41 3kg6B1 HIS 1687 HB3 -0.09 -0.15 0.15 -0.04 3.20 3.07 3kg6B1 HIS 1687 HD2 -0.15 0.20 0.15 -0.04 6.97 7.12 3kg6B1 HIS 1687 HE1 0.10 -0.01 -0.06 -0.04 7.75 7.74 3kg6B1 PRO 1688 HA -0.05 0.15 0.29 -0.51 4.44 4.32 3kg6B1 PRO 1688 HB2 -0.06 -0.06 0.00 -0.04 2.28 2.12 3kg6B1 PRO 1688 HB3 -0.05 0.01 0.08 -0.04 2.02 2.03 3kg6B1 PRO 1688 HG2 -0.74 -0.03 0.06 -0.04 2.03 1.28 3kg6B1 PRO 1688 HG3 -0.28 0.13 0.11 -0.04 2.03 1.94 3kg6B1 PRO 1688 HD2 -1.62 0.03 0.18 -0.04 3.68 2.23 3kg6B1 PRO 1688 HD3 -0.61 0.28 0.30 -0.04 3.65 3.59 3kg6B1 LEU 1689 H 0.15 -0.01 -0.22 -0.55 8.37 7.74 3kg6B1 LEU 1689 HA 0.13 0.26 0.77 -0.75 4.35 4.75 3kg6B1 LEU 1689 HB2 0.39 -0.05 -0.04 -0.04 1.64 1.90 3kg6B1 LEU 1689 HB3 0.28 0.05 -0.06 -0.04 1.64 1.87 3kg6B1 LEU 1689 HG 0.33 -0.07 -0.13 -0.04 1.64 1.73 3kg6B1 LEU 1689 HD13 0.27 -0.02 -0.02 -0.04 0.93 1.11 3kg6B1 LEU 1689 HD23 0.29 0.04 -0.11 -0.04 0.89 1.07 3kg6B1 LEU 1690 H 0.54 -0.07 -0.12 -0.55 8.37 8.18 3kg6B1 LEU 1690 HA -0.03 0.09 0.52 -0.75 4.35 4.17 3kg6B1 LEU 1690 HB2 -0.38 -0.07 0.05 -0.04 1.64 1.21 3kg6B1 LEU 1690 HB3 -0.19 -0.03 0.07 -0.04 1.64 1.45 3kg6B1 LEU 1690 HG -0.51 0.11 -0.28 -0.04 1.64 0.92 3kg6B1 LEU 1690 HD13 -0.55 0.02 -0.04 -0.04 0.93 0.33 3kg6B1 LEU 1690 HD23 -0.74 -0.03 -0.18 -0.04 0.89 -0.10 3kg6B1 GLY 1691 H 0.11 0.22 -0.11 -0.55 8.43 8.10 3kg6B1 GLY 1691 HA2 0.08 0.08 0.21 -0.51 4.01 3.86 3kg6B1 GLY 1691 HA3 0.07 0.29 0.24 -0.51 4.01 4.10 3kg6B1 GLU 1692 H 0.11 0.27 0.23 -0.55 8.60 8.67 3kg6B1 GLU 1692 HA 0.15 0.03 0.62 -0.75 4.29 4.33 3kg6B1 GLU 1692 HB2 0.09 0.04 0.06 -0.04 2.09 2.24 3kg6B1 GLU 1692 HB3 0.08 0.02 0.12 -0.04 1.99 2.17 3kg6B1 GLU 1692 HG2 0.09 -0.08 -0.02 -0.04 2.34 2.29 3kg6B1 GLU 1692 HG3 0.11 0.04 0.08 -0.04 2.34 2.53 3kg6B1 LYS 1693 H 0.13 0.06 0.18 -0.55 8.42 8.24 3kg6B1 LYS 1693 HA -0.38 0.24 0.76 -0.75 4.32 4.19 3kg6B1 LYS 1693 HB2 -0.10 -0.00 0.11 -0.04 1.87 1.83 3kg6B1 LYS 1693 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.73 3kg6B1 LYS 1693 HG2 -0.15 -0.05 -0.26 -0.04 1.46 0.96 3kg6B1 LYS 1693 HG3 -0.44 0.17 0.14 -0.04 1.46 1.28 3kg6B1 LYS 1693 HD2 -0.27 -0.00 -0.02 -0.04 1.69 1.36 3kg6B1 LYS 1693 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.55 3kg6B1 LYS 1693 HE2 0.16 0.01 0.00 -0.04 2.99 3.13 3kg6B1 LYS 1693 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.87 3kg6B1 ILE 1694 H -0.21 0.77 0.31 -0.55 8.25 8.56 3kg6B1 ILE 1694 HA -0.03 0.08 0.77 -0.75 4.18 4.24 3kg6B1 ILE 1694 HB -0.09 -0.04 0.05 -0.04 1.89 1.76 3kg6B1 ILE 1694 HG12 0.01 0.01 -0.11 -0.04 1.49 1.35 3kg6B1 ILE 1694 HG13 -0.04 0.05 -0.22 -0.04 1.21 0.96 3kg6B1 ILE 1694 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.66 3kg6B1 ILE 1694 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 3kg6B1 ASN 1695 H -0.03 0.16 0.08 -0.55 8.53 8.20 3kg6B1 ASN 1695 HA -0.06 0.11 0.65 -0.75 4.76 4.71 3kg6B1 ASN 1695 HB2 -0.02 0.03 0.07 -0.04 2.88 2.91 3kg6B1 ASN 1695 HB3 -0.02 -0.03 0.17 -0.04 2.79 2.87 3kg6B1 ASN 1695 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 3kg6B1 ASN 1695 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 3kg6B1 LEU 1696 H -0.08 0.29 0.23 -0.55 8.37 8.26 3kg6B1 LEU 1696 HA -0.04 0.13 0.92 -0.75 4.35 4.61 3kg6B1 LEU 1696 HB2 -0.09 0.03 0.04 -0.04 1.64 1.59 3kg6B1 LEU 1696 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.57 3kg6B1 LEU 1696 HG -0.07 0.01 -0.40 -0.04 1.64 1.14 3kg6B1 LEU 1696 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 3kg6B1 LEU 1696 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.71 3kg6B1 ALA 1697 H -0.04 0.14 0.13 -0.55 8.40 8.09 3kg6B1 ALA 1697 HA -0.04 0.14 0.79 -0.75 4.34 4.48 3kg6B1 ALA 1697 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3kg6B1 GLY 1698 H -0.04 0.13 0.13 -0.55 8.43 8.10 3kg6B1 GLY 1698 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.77 3kg6B1 GLY 1698 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 3kg6B1 ILE 1699 H -0.06 0.19 -0.25 -0.55 8.25 7.58 3kg6B1 ILE 1699 HA -0.05 -0.01 0.51 -0.75 4.18 3.88 3kg6B1 ILE 1699 HB -0.06 0.15 -0.18 -0.04 1.89 1.77 3kg6B1 ILE 1699 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.30 3kg6B1 ILE 1699 HG13 -0.05 -0.12 0.08 -0.04 1.21 1.09 3kg6B1 ILE 1699 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.68 3kg6B1 ILE 1699 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 3kg6B1 GLU 1700 H -0.05 0.07 0.13 -0.55 8.60 8.21 3kg6B1 GLU 1700 HA -0.11 0.27 0.88 -0.75 4.29 4.57 3kg6B1 GLU 1700 HB2 -0.05 -0.07 0.04 -0.04 2.09 1.97 3kg6B1 GLU 1700 HB3 -0.06 0.03 -0.00 -0.04 1.99 1.92 3kg6B1 GLU 1700 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 3kg6B1 GLU 1700 HG3 -0.07 0.05 0.08 -0.04 2.34 2.36 3kg6B1 ASP 1701 H -0.04 -0.06 0.11 -0.55 8.40 7.87 3kg6B1 ASP 1701 HA -0.00 0.14 0.42 -0.75 4.63 4.44 3kg6B1 ASP 1701 HB2 0.10 0.03 0.10 -0.04 2.71 2.91 3kg6B1 ASP 1701 HB3 0.03 -0.01 0.11 -0.04 2.70 2.79 3kg6B1 GLN 1702 H -0.05 0.06 -0.14 -0.55 8.47 7.78 3kg6B1 GLN 1702 HA 0.21 0.32 1.13 -0.75 4.36 5.26 3kg6B1 GLN 1702 HB2 0.10 0.08 -0.13 -0.04 2.15 2.16 3kg6B1 GLN 1702 HB3 0.08 -0.10 -0.16 -0.04 2.02 1.80 3kg6B1 GLN 1702 HG2 -0.03 -0.11 -0.06 -0.04 2.40 2.15 3kg6B1 GLN 1702 HG3 -0.03 0.05 -0.38 -0.04 2.39 1.99 3kg6B1 GLN 1702 HE21 0.00 0.01 -0.08 -0.04 6.97 6.86 3kg6B1 GLN 1702 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.55 3kg6B1 HIS 1703 H 0.22 0.61 0.33 -0.55 8.41 9.02 3kg6B1 HIS 1703 HA -0.12 0.18 0.94 -0.75 4.63 4.87 3kg6B1 HIS 1703 HB2 -0.02 -0.02 0.09 -0.04 3.26 3.26 3kg6B1 HIS 1703 HB3 -0.27 0.01 0.03 -0.04 3.20 2.92 3kg6B1 HIS 1703 HD2 0.12 0.03 -0.14 -0.04 6.97 6.93 3kg6B1 HIS 1703 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 3kg6B1 ARG 1704 H -0.24 0.24 0.24 -0.55 8.46 8.15 3kg6B1 ARG 1704 HA -0.04 0.39 1.27 -0.75 4.34 5.21 3kg6B1 ARG 1704 HB2 -0.13 -0.01 0.09 -0.04 1.90 1.81 3kg6B1 ARG 1704 HB3 -0.09 0.04 -0.04 -0.04 1.80 1.66 3kg6B1 ARG 1704 HG2 -0.05 0.08 -0.01 -0.04 1.67 1.66 3kg6B1 ARG 1704 HG3 -0.06 -0.07 -0.30 -0.04 1.67 1.20 3kg6B1 ARG 1704 HD2 -0.10 -0.01 -0.09 -0.04 3.22 2.97 3kg6B1 ARG 1704 HD3 -0.14 0.02 -0.10 -0.04 3.22 2.96 3kg6B1 PHE 1705 H 0.15 0.66 0.41 -0.55 8.34 9.02 3kg6B1 PHE 1705 HA 0.00 0.21 0.89 -0.75 4.62 4.97 3kg6B1 PHE 1705 HB2 0.01 -0.10 0.05 -0.04 3.15 3.07 3kg6B1 PHE 1705 HB3 -0.00 0.23 -0.23 -0.04 3.06 3.02 3kg6B1 PHE 1705 HD2 0.00 0.07 -0.29 -0.04 7.28 7.03 3kg6B1 PHE 1705 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 3kg6B1 PHE 1705 HZ -0.10 0.03 -0.09 -0.04 7.32 7.12 3kg6B1 GLN 1706 H 0.11 0.58 0.21 -0.55 8.47 8.83 3kg6B1 GLN 1706 HA 0.01 0.28 0.95 -0.75 4.36 4.85 3kg6B1 GLN 1706 HB2 0.00 -0.06 -0.16 -0.04 2.15 1.89 3kg6B1 GLN 1706 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.91 3kg6B1 GLN 1706 HG2 -0.40 0.04 -0.10 -0.04 2.40 1.90 3kg6B1 GLN 1706 HG3 -0.02 0.07 -0.04 -0.04 2.39 2.36 3kg6B1 GLN 1706 HE21 0.20 -0.04 -0.07 -0.04 6.97 7.03 3kg6B1 GLN 1706 HE22 0.12 -0.01 -0.10 -0.04 7.69 7.67 3kg6B1 SER 1707 H -0.12 0.69 0.36 -0.55 8.46 8.84 3kg6B1 SER 1707 HA -0.11 0.07 0.85 -0.75 4.49 4.55 3kg6B1 SER 1707 HB2 0.01 0.07 -0.11 -0.04 3.95 3.88 3kg6B1 SER 1707 HB3 0.02 -0.05 -0.83 -0.04 3.93 3.04 3kg6B1 TYR 1708 H 0.09 0.23 0.11 -0.55 8.29 8.16 3kg6B1 TYR 1708 HA 0.03 0.21 0.95 -0.75 4.56 5.00 3kg6B1 TYR 1708 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 3kg6B1 TYR 1708 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.90 3kg6B1 TYR 1708 HD2 0.04 0.01 -0.08 -0.04 7.15 7.08 3kg6B1 TYR 1708 HE2 0.05 -0.00 -0.08 -0.04 6.85 6.78 3kg6B1 ILE 1709 H 0.06 0.82 0.30 -0.55 8.25 8.88 3kg6B1 ILE 1709 HA 0.04 0.28 0.86 -0.75 4.18 4.60 3kg6B1 ILE 1709 HB -0.05 0.06 0.10 -0.04 1.89 1.95 3kg6B1 ILE 1709 HG12 -0.04 -0.04 -0.22 -0.04 1.49 1.15 3kg6B1 ILE 1709 HG13 -0.06 -0.06 -0.06 -0.04 1.21 0.99 3kg6B1 ILE 1709 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 3kg6B1 ILE 1709 HD13 0.05 0.07 -0.04 -0.04 0.88 0.91 3kg6B1 GLY 1710 H 0.01 0.83 0.36 -0.55 8.43 9.09 3kg6B1 GLY 1710 HA2 0.02 0.26 0.84 -0.51 4.01 4.62 3kg6B1 GLY 1710 HA3 0.02 -0.05 0.29 -0.51 4.01 3.76 3kg6B1 ALA 1711 H 0.01 0.31 0.01 -0.55 8.40 8.20 3kg6B1 ALA 1711 HA 0.01 0.07 0.28 -0.75 4.34 3.96 3kg6B1 ALA 1711 HB3 0.02 0.04 0.00 -0.04 1.41 1.44 3kg6B1 GLU 1712 H 0.00 0.02 -0.34 -0.55 8.60 7.74 3kg6B1 GLU 1712 HA -0.00 0.20 0.78 -0.75 4.29 4.51 3kg6B1 GLU 1712 HB2 0.01 0.02 -0.04 -0.04 2.09 2.03 3kg6B1 GLU 1712 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3kg6B1 GLU 1712 HG2 0.02 0.01 -0.06 -0.04 2.34 2.28 3kg6B1 GLU 1712 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.08 3kg6B1 SER 1713 H -0.01 0.10 -0.40 -0.55 8.46 7.61 3kg6B1 SER 1713 HA -0.03 -0.06 0.57 -0.75 4.49 4.21 3kg6B1 SER 1713 HB2 0.01 0.06 0.05 -0.04 3.95 4.02 3kg6B1 SER 1713 HB3 0.00 0.02 -0.15 -0.04 3.93 3.76 3kg6B1 PRO 1714 HA -0.05 0.09 0.35 -0.51 4.44 4.33 3kg6B1 PRO 1714 HB2 -0.34 -0.13 -0.07 -0.04 2.28 1.71 3kg6B1 PRO 1714 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 3kg6B1 PRO 1714 HG2 -0.54 -0.06 0.01 -0.04 2.03 1.40 3kg6B1 PRO 1714 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 3kg6B1 PRO 1714 HD2 -0.05 0.14 0.43 -0.04 3.68 4.17 3kg6B1 PRO 1714 HD3 -0.01 0.21 0.10 -0.04 3.65 3.92 3kg6B1 GLY 1715 H -0.04 0.15 0.06 -0.55 8.43 8.06 3kg6B1 GLY 1715 HA2 -0.05 0.18 0.17 -0.51 4.01 3.80 3kg6B1 GLY 1715 HA3 -0.04 0.02 0.30 -0.51 4.01 3.79 3kg6B1 TYR 1716 H -0.09 0.07 -0.24 -0.55 8.29 7.49 3kg6B1 TYR 1716 HA -0.32 0.02 0.21 -0.75 4.56 3.72 3kg6B1 TYR 1716 HB2 -0.14 -0.03 -0.02 -0.04 3.06 2.82 3kg6B1 TYR 1716 HB3 -0.18 -0.00 0.01 -0.04 2.98 2.76 3kg6B1 TYR 1716 HD2 0.12 0.00 -0.24 -0.04 7.15 6.99 3kg6B1 TYR 1716 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.73 3kg6B1 LEU 1717 H -0.36 0.42 -0.47 -0.55 8.37 7.42 3kg6B1 LEU 1717 HA 0.13 -0.01 0.31 -0.75 4.35 4.03 3kg6B1 LEU 1717 HB2 -0.08 0.25 -0.03 -0.04 1.64 1.74 3kg6B1 LEU 1717 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 3kg6B1 LEU 1717 HG -0.50 -0.08 -0.06 -0.04 1.64 0.96 3kg6B1 LEU 1717 HD13 0.04 0.06 -0.12 -0.04 0.93 0.87 3kg6B1 LEU 1717 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.75 3kg6B1 ASN 1718 H 0.07 0.50 -0.18 -0.55 8.53 8.37 3kg6B1 ASN 1718 HA 0.09 0.08 0.52 -0.75 4.76 4.69 3kg6B1 ASN 1718 HB2 0.08 0.38 0.17 -0.04 2.88 3.47 3kg6B1 ASN 1718 HB3 0.22 -0.06 0.01 -0.04 2.79 2.92 3kg6B1 ASN 1718 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 3kg6B1 ASN 1718 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 3kg6B1 HIS 1719 H 0.36 0.57 -0.46 -0.55 8.41 8.34 3kg6B1 HIS 1719 HA 0.09 0.16 0.71 -0.75 4.63 4.83 3kg6B1 HIS 1719 HB2 0.44 0.30 0.12 -0.04 3.26 4.08 3kg6B1 HIS 1719 HB3 0.31 -0.25 0.14 -0.04 3.20 3.36 3kg6B1 HIS 1719 HD2 0.07 0.06 -0.36 -0.04 6.97 6.70 3kg6B1 HIS 1719 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 3kg6B1 HIS 1720 H 0.11 0.41 -0.43 -0.55 8.41 7.95 3kg6B1 HIS 1720 HA -0.31 0.09 0.77 -0.75 4.63 4.43 3kg6B1 HIS 1720 HB2 -1.63 -0.11 -0.06 -0.04 3.26 1.43 3kg6B1 HIS 1720 HB3 -0.34 0.16 0.21 -0.04 3.20 3.19 3kg6B1 HIS 1720 HD2 -0.50 -0.06 -0.04 -0.04 6.97 6.33 3kg6B1 HIS 1720 HE1 -0.06 -0.02 -0.20 -0.04 7.75 7.42 3kg6B1 GLN 1721 H -0.27 0.40 -0.07 -0.55 8.47 7.98 3kg6B1 GLN 1721 HA -0.04 0.28 0.96 -0.75 4.36 4.80 3kg6B1 GLN 1721 HB2 -0.12 0.01 0.04 -0.04 2.15 2.04 3kg6B1 GLN 1721 HB3 -0.06 -0.10 -0.22 -0.04 2.02 1.60 3kg6B1 GLN 1721 HG2 -0.00 0.01 -0.41 -0.04 2.40 1.96 3kg6B1 GLN 1721 HG3 -0.04 0.08 -0.18 -0.04 2.39 2.21 3kg6B1 GLN 1721 HE21 -0.00 -0.10 -0.02 -0.04 6.97 6.81 3kg6B1 GLN 1721 HE22 0.01 0.45 0.09 -0.04 7.69 8.20 3kg6B1 VAL 1722 H -0.05 0.77 0.26 -0.55 8.24 8.67 3kg6B1 VAL 1722 HA -0.35 0.26 0.91 -0.75 4.13 4.19 3kg6B1 VAL 1722 HB -0.02 0.01 0.05 -0.04 2.12 2.12 3kg6B1 VAL 1722 HG13 -0.25 0.00 -0.20 -0.04 0.97 0.48 3kg6B1 VAL 1722 HG23 -0.19 -0.01 -0.27 -0.04 0.95 0.44 3kg6B1 PHE 1723 H -0.49 0.54 0.18 -0.55 8.34 8.02 3kg6B1 PHE 1723 HA -0.04 0.08 0.35 -0.75 4.62 4.26 3kg6B1 PHE 1723 HB2 -0.02 0.09 0.06 -0.04 3.15 3.24 3kg6B1 PHE 1723 HB3 -0.02 0.00 0.19 -0.04 3.06 3.19 3kg6B1 PHE 1723 HD2 -0.03 -0.02 -0.07 -0.04 7.28 7.12 3kg6B1 PHE 1723 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.23 3kg6B1 PHE 1723 HZ -0.06 0.08 0.06 -0.04 7.32 7.35 3kg6B1 GLY 1724 H -0.02 0.12 -0.23 -0.55 8.43 7.75 3kg6B1 GLY 1724 HA2 0.00 -0.00 0.21 -0.51 4.01 3.71 3kg6B1 GLY 1724 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 3kg6B1 LYS 1725 H 0.03 0.29 -0.57 -0.55 8.42 7.61 3kg6B1 LYS 1725 HA 0.03 0.14 0.89 -0.75 4.32 4.63 3kg6B1 LYS 1725 HB2 0.08 0.18 0.03 -0.04 1.87 2.11 3kg6B1 LYS 1725 HB3 0.06 -0.03 -0.13 -0.04 1.79 1.65 3kg6B1 LYS 1725 HG2 0.05 -0.06 -0.08 -0.04 1.46 1.32 3kg6B1 LYS 1725 HG3 0.06 0.06 -0.34 -0.04 1.46 1.19 3kg6B1 LYS 1725 HD2 0.12 0.12 -0.01 -0.04 1.69 1.87 3kg6B1 LYS 1725 HD3 0.08 -0.07 -0.06 -0.04 1.68 1.59 3kg6B1 LYS 1725 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 3kg6B1 LYS 1725 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 3kg6B1 VAL 1726 H 0.03 0.19 0.11 -0.55 8.24 8.02 3kg6B1 VAL 1726 HA 0.05 0.18 0.65 -0.75 4.13 4.26 3kg6B1 VAL 1726 HB 0.04 0.17 0.23 -0.04 2.12 2.52 3kg6B1 VAL 1726 HG13 0.05 0.05 -0.20 -0.04 0.97 0.83 3kg6B1 VAL 1726 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 3kg6B1 LEU 1727 H 0.12 0.43 0.36 -0.55 8.37 8.73 3kg6B1 LEU 1727 HA 0.09 0.22 0.97 -0.75 4.35 4.88 3kg6B1 LEU 1727 HB2 0.14 -0.01 0.04 -0.04 1.64 1.77 3kg6B1 LEU 1727 HB3 0.13 0.01 -0.17 -0.04 1.64 1.56 3kg6B1 LEU 1727 HG 0.11 -0.01 -0.21 -0.04 1.64 1.48 3kg6B1 LEU 1727 HD13 0.08 0.01 -0.31 -0.04 0.93 0.68 3kg6B1 LEU 1727 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.85 3kg6B1 PHE 1728 H 0.15 0.64 0.22 -0.55 8.34 8.80 3kg6B1 PHE 1728 HA -0.16 0.06 0.48 -0.75 4.62 4.25 3kg6B1 PHE 1728 HB2 -0.12 0.08 0.06 -0.04 3.15 3.13 3kg6B1 PHE 1728 HB3 -0.16 -0.09 0.11 -0.04 3.06 2.88 3kg6B1 PHE 1728 HD2 -0.68 -0.01 -0.13 -0.04 7.28 6.42 3kg6B1 PHE 1728 HE2 -0.48 -0.05 -0.23 -0.04 7.38 6.59 3kg6B1 PHE 1728 HZ -0.13 0.00 -0.16 -0.04 7.32 6.99 3kg6B1 PRO 1729 HA -0.53 0.13 0.38 -0.51 4.44 3.91 3kg6B1 PRO 1729 HB2 -0.28 -0.19 -0.03 -0.04 2.28 1.73 3kg6B1 PRO 1729 HB3 -0.63 0.14 0.06 -0.04 2.02 1.55 3kg6B1 PRO 1729 HG2 -0.61 -0.14 0.02 -0.04 2.03 1.26 3kg6B1 PRO 1729 HG3 -0.05 0.05 -0.02 -0.04 2.03 1.97 3kg6B1 PRO 1729 HD2 -1.01 0.07 0.19 -0.04 3.68 2.88 3kg6B1 PRO 1729 HD3 -0.43 0.34 0.25 -0.04 3.65 3.77 3kg6B1 SER 1730 H -0.03 0.21 0.14 -0.55 8.46 8.24 3kg6B1 SER 1730 HA 0.34 0.17 0.39 -0.75 4.49 4.63 3kg6B1 SER 1730 HB2 0.22 -0.01 0.12 -0.04 3.95 4.24 3kg6B1 SER 1730 HB3 0.26 -0.01 -0.11 -0.04 3.93 4.03 3kg6B1 THR 1731 H -0.19 0.13 -0.15 -0.55 8.28 7.52 3kg6B1 THR 1731 HA -0.29 0.09 0.34 -0.75 4.39 3.78 3kg6B1 THR 1731 HB -0.36 -0.00 0.01 -0.04 4.32 3.92 3kg6B1 THR 1731 HG23 -0.86 0.00 -0.14 -0.04 1.22 0.18 3kg6B1 GLY 1732 H -0.42 0.26 -0.61 -0.55 8.43 7.11 3kg6B1 GLY 1732 HA2 -0.19 -0.01 0.44 -0.51 4.01 3.74 3kg6B1 GLY 1732 HA3 -0.75 0.18 0.18 -0.51 4.01 3.11 3kg6B1 TYR 1733 H -0.13 0.37 -0.27 -0.55 8.29 7.71 3kg6B1 TYR 1733 HA 0.19 0.07 0.43 -0.75 4.56 4.50 3kg6B1 TYR 1733 HB2 0.10 0.16 0.03 -0.04 3.06 3.32 3kg6B1 TYR 1733 HB3 0.19 -0.04 -0.09 -0.04 2.98 3.00 3kg6B1 TYR 1733 HD2 0.16 -0.04 -0.02 -0.04 7.15 7.20 3kg6B1 TYR 1733 HE2 0.10 0.02 -0.14 -0.04 6.85 6.79 3kg6B1 LEU 1734 H -0.02 0.27 -0.30 -0.55 8.37 7.77 3kg6B1 LEU 1734 HA -0.09 0.06 0.35 -0.75 4.35 3.92 3kg6B1 LEU 1734 HB2 -0.40 0.11 0.08 -0.04 1.64 1.39 3kg6B1 LEU 1734 HB3 -0.95 -0.01 -0.07 -0.04 1.64 0.57 3kg6B1 LEU 1734 HG -0.07 0.08 -0.10 -0.04 1.64 1.50 3kg6B1 LEU 1734 HD13 -0.40 -0.02 -0.13 -0.04 0.93 0.35 3kg6B1 LEU 1734 HD23 -0.06 0.00 -0.15 -0.04 0.89 0.64 3kg6B1 GLU 1735 H -0.09 0.51 -0.17 -0.55 8.60 8.30 3kg6B1 GLU 1735 HA 0.03 0.00 0.38 -0.75 4.29 3.96 3kg6B1 GLU 1735 HB2 -0.02 0.09 0.19 -0.04 2.09 2.31 3kg6B1 GLU 1735 HB3 0.14 0.03 -0.03 -0.04 1.99 2.09 3kg6B1 GLU 1735 HG2 0.02 0.26 0.10 -0.04 2.34 2.68 3kg6B1 GLU 1735 HG3 0.23 -0.05 0.03 -0.04 2.34 2.51 3kg6B1 ILE 1736 H 0.01 0.45 -0.38 -0.55 8.25 7.78 3kg6B1 ILE 1736 HA -0.18 -0.04 0.30 -0.75 4.18 3.51 3kg6B1 ILE 1736 HB 0.05 0.12 0.07 -0.04 1.89 2.09 3kg6B1 ILE 1736 HG12 0.04 -0.08 -0.37 -0.04 1.49 1.04 3kg6B1 ILE 1736 HG13 0.14 0.07 -0.07 -0.04 1.21 1.31 3kg6B1 ILE 1736 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 3kg6B1 ILE 1736 HD13 0.11 0.00 -0.15 -0.04 0.88 0.80 3kg6B1 ALA 1737 H -0.24 0.50 -0.18 -0.55 8.40 7.93 3kg6B1 ALA 1737 HA -0.50 0.02 0.34 -0.75 4.34 3.45 3kg6B1 ALA 1737 HB3 -0.88 0.03 -0.02 -0.04 1.41 0.49 3kg6B1 ALA 1738 H -0.08 0.52 -0.28 -0.55 8.40 8.02 3kg6B1 ALA 1738 HA -0.04 0.04 0.40 -0.75 4.34 3.99 3kg6B1 ALA 1738 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 3kg6B1 SER 1739 H -0.20 0.62 -0.06 -0.55 8.46 8.27 3kg6B1 SER 1739 HA -0.18 0.05 0.45 -0.75 4.49 4.06 3kg6B1 SER 1739 HB2 -0.55 0.10 0.18 -0.04 3.95 3.64 3kg6B1 SER 1739 HB3 -0.51 -0.02 0.01 -0.04 3.93 3.37 3kg6B1 ALA 1740 H -0.30 0.58 -0.15 -0.55 8.40 7.98 3kg6B1 ALA 1740 HA -0.49 0.02 0.40 -0.75 4.34 3.52 3kg6B1 ALA 1740 HB3 -0.26 0.02 0.00 -0.04 1.41 1.13 3kg6B1 GLY 1741 H -0.12 0.42 -0.39 -0.55 8.43 7.80 3kg6B1 GLY 1741 HA2 0.10 -0.01 0.41 -0.51 4.01 3.99 3kg6B1 GLY 1741 HA3 0.07 0.07 0.25 -0.51 4.01 3.89 3kg6B1 LYS 1742 H -0.07 0.31 -0.25 -0.55 8.42 7.85 3kg6B1 LYS 1742 HA 0.02 0.10 0.57 -0.75 4.32 4.25 3kg6B1 LYS 1742 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.89 3kg6B1 LYS 1742 HB3 -0.07 0.09 0.17 -0.04 1.79 1.94 3kg6B1 LYS 1742 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 3kg6B1 LYS 1742 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3kg6B1 LYS 1742 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3kg6B1 LYS 1742 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 3kg6B1 LYS 1742 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3kg6B1 LYS 1742 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3kg6B1 SER 1743 H -0.10 0.43 -0.11 -0.55 8.46 8.14 3kg6B1 SER 1743 HA -0.02 0.02 0.34 -0.75 4.49 4.08 3kg6B1 SER 1743 HB2 -0.05 0.07 0.07 -0.04 3.95 4.00 3kg6B1 SER 1743 HB3 0.07 -0.07 0.00 -0.04 3.93 3.89 3kg6B1 LEU 1744 H -0.13 0.35 -0.29 -0.55 8.37 7.75 3kg6B1 LEU 1744 HA -0.26 0.04 0.43 -0.75 4.35 3.80 3kg6B1 LEU 1744 HB2 -0.45 0.06 0.09 -0.04 1.64 1.30 3kg6B1 LEU 1744 HB3 -0.84 -0.06 -0.11 -0.04 1.64 0.59 3kg6B1 LEU 1744 HG -0.31 0.00 -0.05 -0.04 1.64 1.25 3kg6B1 LEU 1744 HD13 -0.91 -0.02 -0.14 -0.04 0.93 -0.18 3kg6B1 LEU 1744 HD23 -0.99 -0.01 -0.06 -0.04 0.89 -0.21 3kg6B1 PHE 1745 H 0.07 0.52 -0.11 -0.55 8.34 8.26 3kg6B1 PHE 1745 HA 0.05 0.01 0.66 -0.75 4.62 4.59 3kg6B1 PHE 1745 HB2 0.00 0.23 0.18 -0.04 3.15 3.52 3kg6B1 PHE 1745 HB3 0.03 -0.11 -0.04 -0.04 3.06 2.90 3kg6B1 PHE 1745 HD2 0.06 0.04 -0.01 -0.04 7.28 7.33 3kg6B1 PHE 1745 HE2 0.22 0.01 -0.10 -0.04 7.38 7.47 3kg6B1 PHE 1745 HZ 0.34 0.07 0.01 -0.04 7.32 7.69 3kg6B1 THR 1746 H 0.08 0.21 0.07 -0.55 8.28 8.09 3kg6B1 THR 1746 HA 0.06 0.21 0.77 -0.75 4.39 4.68 3kg6B1 THR 1746 HB 0.04 -0.08 0.24 -0.04 4.32 4.48 3kg6B1 THR 1746 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 3kg6B1 SER 1747 H 0.09 0.45 -0.13 -0.55 8.46 8.31 3kg6B1 SER 1747 HA 0.06 0.14 0.72 -0.75 4.49 4.66 3kg6B1 SER 1747 HB2 0.11 0.08 -0.13 -0.04 3.95 3.98 3kg6B1 SER 1747 HB3 0.07 -0.22 0.14 -0.04 3.93 3.89 3kg6B1 GLN 1748 H 0.04 0.10 0.15 -0.55 8.47 8.21 3kg6B1 GLN 1748 HA 0.02 0.15 0.64 -0.75 4.36 4.42 3kg6B1 GLN 1748 HB2 0.02 -0.04 0.10 -0.04 2.15 2.18 3kg6B1 GLN 1748 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3kg6B1 GLN 1748 HG2 0.02 0.05 0.03 -0.04 2.40 2.46 3kg6B1 GLN 1748 HG3 0.03 -0.02 0.08 -0.04 2.39 2.43 3kg6B1 GLN 1748 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3kg6B1 GLN 1748 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 3kg6B1 GLU 1749 H 0.02 -0.05 -0.14 -0.55 8.60 7.89 3kg6B1 GLU 1749 HA -0.01 -0.06 0.17 -0.75 4.29 3.64 3kg6B1 GLU 1749 HB2 -0.05 -0.01 -0.05 -0.04 2.09 1.95 3kg6B1 GLU 1749 HB3 -0.05 0.22 -0.06 -0.04 1.99 2.05 3kg6B1 GLU 1749 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 3kg6B1 GLU 1749 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 3kg6B1 GLN 1750 H -0.04 0.29 0.15 -0.55 8.47 8.33 3kg6B1 GLN 1750 HA -0.07 0.11 0.59 -0.75 4.36 4.23 3kg6B1 GLN 1750 HB2 0.01 -0.05 0.10 -0.04 2.15 2.16 3kg6B1 GLN 1750 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 3kg6B1 GLN 1750 HG2 0.01 -0.09 -0.09 -0.04 2.40 2.18 3kg6B1 GLN 1750 HG3 -0.16 0.08 -0.42 -0.04 2.39 1.85 3kg6B1 GLN 1750 HE21 -0.34 0.47 0.19 -0.04 6.97 7.25 3kg6B1 GLN 1750 HE22 -0.33 0.26 0.12 -0.04 7.69 7.70 3kg6B1 VAL 1751 H -0.15 0.16 0.23 -0.55 8.24 7.93 3kg6B1 VAL 1751 HA -0.31 0.19 0.73 -0.75 4.13 3.98 3kg6B1 VAL 1751 HB -0.14 -0.05 0.15 -0.04 2.12 2.05 3kg6B1 VAL 1751 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 3kg6B1 VAL 1751 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.77 3kg6B1 VAL 1752 H -0.40 0.78 0.39 -0.55 8.24 8.46 3kg6B1 VAL 1752 HA -0.29 0.19 0.95 -0.75 4.13 4.23 3kg6B1 VAL 1752 HB -1.25 -0.04 -0.00 -0.04 2.12 0.79 3kg6B1 VAL 1752 HG13 -0.21 -0.02 -0.21 -0.04 0.97 0.48 3kg6B1 VAL 1752 HG23 -0.31 0.02 -0.24 -0.04 0.95 0.38 3kg6B1 VAL 1753 H -0.09 0.65 0.31 -0.55 8.24 8.56 3kg6B1 VAL 1753 HA 0.11 0.28 1.11 -0.75 4.13 4.87 3kg6B1 VAL 1753 HB 0.37 -0.04 0.19 -0.04 2.12 2.60 3kg6B1 VAL 1753 HG13 0.19 0.00 -0.11 -0.04 0.97 1.01 3kg6B1 VAL 1753 HG23 0.05 0.01 -0.17 -0.04 0.95 0.81 3kg6B1 SER 1754 H 0.24 0.76 0.34 -0.55 8.46 9.25 3kg6B1 SER 1754 HA 0.16 0.20 0.93 -0.75 4.49 5.02 3kg6B1 SER 1754 HB2 0.20 0.08 0.15 -0.04 3.95 4.33 3kg6B1 SER 1754 HB3 0.25 -0.07 -0.20 -0.04 3.93 3.87 3kg6B1 ASP 1755 H 0.11 0.55 0.38 -0.55 8.40 8.89 3kg6B1 ASP 1755 HA 0.05 0.04 0.43 -0.75 4.63 4.40 3kg6B1 ASP 1755 HB2 0.05 0.03 -0.05 -0.04 2.71 2.69 3kg6B1 ASP 1755 HB3 0.02 0.01 0.19 -0.04 2.70 2.87 3kg6B1 VAL 1756 H 0.11 0.38 -0.02 -0.55 8.24 8.15 3kg6B1 VAL 1756 HA 0.03 0.26 0.65 -0.75 4.13 4.31 3kg6B1 VAL 1756 HB 0.13 -0.14 0.06 -0.04 2.12 2.13 3kg6B1 VAL 1756 HG13 0.18 -0.01 -0.29 -0.04 0.97 0.81 3kg6B1 VAL 1756 HG23 0.32 -0.02 -0.23 -0.04 0.95 0.98 3kg6B1 ASP 1757 H -0.07 0.76 0.49 -0.55 8.40 9.04 3kg6B1 ASP 1757 HA -0.00 0.26 1.04 -0.75 4.63 5.18 3kg6B1 ASP 1757 HB2 -0.08 -0.06 0.18 -0.04 2.71 2.71 3kg6B1 ASP 1757 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.64 3kg6B1 ILE 1758 H 0.00 0.72 0.11 -0.55 8.25 8.54 3kg6B1 ILE 1758 HA -0.15 0.14 1.01 -0.75 4.18 4.43 3kg6B1 ILE 1758 HB 0.05 0.04 0.17 -0.04 1.89 2.10 3kg6B1 ILE 1758 HG12 0.15 -0.05 -0.09 -0.04 1.49 1.46 3kg6B1 ILE 1758 HG13 -0.06 -0.02 -0.17 -0.04 1.21 0.92 3kg6B1 ILE 1758 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 3kg6B1 ILE 1758 HD13 0.11 0.00 -0.48 -0.04 0.88 0.48 3kg6B1 LEU 1759 H -0.10 0.62 0.19 -0.55 8.37 8.53 3kg6B1 LEU 1759 HA -0.02 0.09 0.51 -0.75 4.35 4.17 3kg6B1 LEU 1759 HB2 -0.09 0.11 -0.10 -0.04 1.64 1.52 3kg6B1 LEU 1759 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.51 3kg6B1 LEU 1759 HG -0.09 0.03 -0.22 -0.04 1.64 1.32 3kg6B1 LEU 1759 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.65 3kg6B1 LEU 1759 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 3kg6B1 GLN 1760 H 0.01 0.39 0.20 -0.55 8.47 8.53 3kg6B1 GLN 1760 HA 0.07 0.04 0.51 -0.75 4.36 4.23 3kg6B1 GLN 1760 HB2 -0.02 0.08 -0.05 -0.04 2.15 2.12 3kg6B1 GLN 1760 HB3 -0.08 0.03 -0.02 -0.04 2.02 1.90 3kg6B1 GLN 1760 HG2 0.15 0.17 -0.10 -0.04 2.40 2.57 3kg6B1 GLN 1760 HG3 0.10 -0.14 0.13 -0.04 2.39 2.43 3kg6B1 GLN 1760 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 3kg6B1 GLN 1760 HE22 0.05 -0.03 0.05 -0.04 7.69 7.72 3kg6B1 SER 1761 H 0.14 0.10 0.08 -0.55 8.46 8.22 3kg6B1 SER 1761 HA 0.22 0.08 0.53 -0.75 4.49 4.57 3kg6B1 SER 1761 HB2 0.13 -0.02 0.06 -0.04 3.95 4.08 3kg6B1 SER 1761 HB3 0.14 0.01 -0.14 -0.04 3.93 3.90 3kg6B1 LEU 1762 H 0.17 0.18 0.11 -0.55 8.37 8.29 3kg6B1 LEU 1762 HA -0.05 0.18 0.85 -0.75 4.35 4.58 3kg6B1 LEU 1762 HB2 -0.90 0.06 -0.05 -0.04 1.64 0.70 3kg6B1 LEU 1762 HB3 -0.02 -0.07 0.14 -0.04 1.64 1.65 3kg6B1 LEU 1762 HG -0.15 -0.03 -0.28 -0.04 1.64 1.14 3kg6B1 LEU 1762 HD13 -0.22 0.02 -0.08 -0.04 0.93 0.62 3kg6B1 LEU 1762 HD23 -0.52 -0.01 -0.11 -0.04 0.89 0.21 3kg6B1 VAL 1763 H 0.07 0.20 0.04 -0.55 8.24 8.00 3kg6B1 VAL 1763 HA 0.06 0.25 0.76 -0.75 4.13 4.45 3kg6B1 VAL 1763 HB 0.06 -0.02 0.04 -0.04 2.12 2.15 3kg6B1 VAL 1763 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 3kg6B1 VAL 1763 HG23 0.08 0.01 -0.14 -0.04 0.95 0.85 3kg6B1 ILE 1764 H 0.05 0.78 0.23 -0.55 8.25 8.76 3kg6B1 ILE 1764 HA 0.02 0.20 0.85 -0.75 4.18 4.49 3kg6B1 ILE 1764 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 3kg6B1 ILE 1764 HG12 0.00 0.04 -0.20 -0.04 1.49 1.29 3kg6B1 ILE 1764 HG13 0.03 -0.03 -0.43 -0.04 1.21 0.75 3kg6B1 ILE 1764 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 3kg6B1 ILE 1764 HD13 0.11 -0.01 -0.27 -0.04 0.88 0.67 3kg6B1 PRO 1765 HA 0.02 0.02 0.44 -0.51 4.44 4.41 3kg6B1 PRO 1765 HB2 0.01 -0.13 0.05 -0.04 2.28 2.17 3kg6B1 PRO 1765 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 3kg6B1 PRO 1765 HG2 0.01 0.05 0.04 -0.04 2.03 2.08 3kg6B1 PRO 1765 HG3 0.02 0.05 0.02 -0.04 2.03 2.07 3kg6B1 PRO 1765 HD2 0.01 0.15 0.14 -0.04 3.68 3.94 3kg6B1 PRO 1765 HD3 0.02 0.43 0.16 -0.04 3.65 4.22 3kg6B1 GLU 1766 H 0.02 0.13 0.20 -0.55 8.60 8.39 3kg6B1 GLU 1766 HA 0.02 0.11 0.26 -0.75 4.29 3.92 3kg6B1 GLU 1766 HB2 0.01 -0.05 0.15 -0.04 2.09 2.15 3kg6B1 GLU 1766 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3kg6B1 GLU 1766 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 3kg6B1 GLU 1766 HG3 0.02 -0.02 0.16 -0.04 2.34 2.46 3kg6B1 THR 1767 H 0.01 -0.02 -0.21 -0.55 8.28 7.51 3kg6B1 THR 1767 HA 0.01 0.19 0.77 -0.75 4.39 4.60 3kg6B1 THR 1767 HB 0.01 -0.01 0.01 -0.04 4.32 4.28 3kg6B1 THR 1767 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 3kg6B1 GLU 1768 H 0.01 0.13 -0.15 -0.55 8.60 8.04 3kg6B1 GLU 1768 HA 0.01 0.16 0.61 -0.75 4.29 4.31 3kg6B1 GLU 1768 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 3kg6B1 GLU 1768 HB3 0.01 0.15 -0.04 -0.04 1.99 2.07 3kg6B1 GLU 1768 HG2 0.00 0.04 -0.05 -0.04 2.34 2.29 3kg6B1 GLU 1768 HG3 0.00 -0.12 -0.21 -0.04 2.34 1.97 3kg6B1 ILE 1769 H 0.02 0.10 0.15 -0.55 8.25 7.96 3kg6B1 ILE 1769 HA 0.03 0.15 0.66 -0.75 4.18 4.27 3kg6B1 ILE 1769 HB 0.04 -0.05 0.07 -0.04 1.89 1.92 3kg6B1 ILE 1769 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 3kg6B1 ILE 1769 HG13 0.02 0.00 -0.05 -0.04 1.21 1.14 3kg6B1 ILE 1769 HG23 0.13 0.01 -0.35 -0.04 0.93 0.68 3kg6B1 ILE 1769 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 3kg6B1 LYS 1770 H 0.03 0.93 0.41 -0.55 8.42 9.24 3kg6B1 LYS 1770 HA 0.02 0.08 0.86 -0.75 4.32 4.52 3kg6B1 LYS 1770 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 3kg6B1 LYS 1770 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 3kg6B1 LYS 1770 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 3kg6B1 LYS 1770 HG3 -0.01 0.06 0.07 -0.04 1.46 1.55 3kg6B1 LYS 1770 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 3kg6B1 LYS 1770 HD3 0.00 0.03 0.08 -0.04 1.68 1.75 3kg6B1 LYS 1770 HE2 0.01 -0.08 0.04 -0.04 2.99 2.91 3kg6B1 LYS 1770 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 3kg6B1 THR 1771 H 0.02 0.15 0.22 -0.55 8.28 8.12 3kg6B1 THR 1771 HA -0.01 0.19 0.90 -0.75 4.39 4.71 3kg6B1 THR 1771 HB 0.04 -0.03 0.15 -0.04 4.32 4.44 3kg6B1 THR 1771 HG23 0.05 0.00 -0.06 -0.04 1.22 1.18 3kg6B1 VAL 1772 H -0.09 0.68 0.36 -0.55 8.24 8.64 3kg6B1 VAL 1772 HA 0.16 0.38 1.12 -0.75 4.13 5.04 3kg6B1 VAL 1772 HB -0.07 -0.02 0.11 -0.04 2.12 2.10 3kg6B1 VAL 1772 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 3kg6B1 VAL 1772 HG23 -0.18 0.00 -0.21 -0.04 0.95 0.52 3kg6B1 GLN 1773 H 0.31 0.54 0.26 -0.55 8.47 9.04 3kg6B1 GLN 1773 HA 0.08 0.33 1.21 -0.75 4.36 5.22 3kg6B1 GLN 1773 HB2 0.07 -0.03 -0.07 -0.04 2.15 2.07 3kg6B1 GLN 1773 HB3 -0.17 -0.09 0.09 -0.04 2.02 1.81 3kg6B1 GLN 1773 HG2 -0.11 -0.03 -0.22 -0.04 2.40 1.99 3kg6B1 GLN 1773 HG3 -0.05 0.16 0.04 -0.04 2.39 2.50 3kg6B1 GLN 1773 HE21 -0.17 -0.02 -0.09 -0.04 6.97 6.65 3kg6B1 GLN 1773 HE22 0.00 0.02 -0.09 -0.04 7.69 7.58 3kg6B1 THR 1774 H 0.15 0.56 0.29 -0.55 8.28 8.73 3kg6B1 THR 1774 HA 0.21 0.31 1.19 -0.75 4.39 5.34 3kg6B1 THR 1774 HB 0.24 -0.03 0.13 -0.04 4.32 4.62 3kg6B1 THR 1774 HG23 0.18 -0.02 -0.22 -0.04 1.22 1.12 3kg6B1 VAL 1775 H 0.24 0.69 0.41 -0.55 8.24 9.03 3kg6B1 VAL 1775 HA 0.11 0.21 1.00 -0.75 4.13 4.69 3kg6B1 VAL 1775 HB 0.23 -0.04 0.18 -0.04 2.12 2.44 3kg6B1 VAL 1775 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3kg6B1 VAL 1775 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 3kg6B1 VAL 1776 H 0.17 0.77 0.31 -0.55 8.24 8.94 3kg6B1 VAL 1776 HA 0.24 0.28 1.12 -0.75 4.13 5.02 3kg6B1 VAL 1776 HB 0.17 -0.03 0.17 -0.04 2.12 2.39 3kg6B1 VAL 1776 HG13 0.07 -0.00 -0.22 -0.04 0.97 0.77 3kg6B1 VAL 1776 HG23 0.23 -0.00 -0.23 -0.04 0.95 0.91 3kg6B1 SER 1777 H 0.21 0.77 0.33 -0.55 8.46 9.22 3kg6B1 SER 1777 HA 0.23 0.08 0.79 -0.75 4.49 4.83 3kg6B1 SER 1777 HB2 0.11 -0.04 0.11 -0.04 3.95 4.09 3kg6B1 SER 1777 HB3 0.11 0.05 0.03 -0.04 3.93 4.08 3kg6B1 PHE 1778 H 0.33 0.41 0.31 -0.55 8.34 8.85 3kg6B1 PHE 1778 HA -0.23 0.09 0.66 -0.75 4.62 4.39 3kg6B1 PHE 1778 HB2 0.05 0.13 0.27 -0.04 3.15 3.56 3kg6B1 PHE 1778 HB3 0.01 -0.11 0.25 -0.04 3.06 3.18 3kg6B1 PHE 1778 HD2 -0.28 -0.04 0.02 -0.04 7.28 6.93 3kg6B1 PHE 1778 HE2 -0.09 -0.09 0.01 -0.04 7.38 7.17 3kg6B1 PHE 1778 HZ -0.04 -0.09 0.07 -0.04 7.32 7.22 3kg6B1 ALA 1779 H -0.72 0.72 0.32 -0.55 8.40 8.17 3kg6B1 ALA 1779 HA -0.28 0.19 0.81 -0.75 4.34 4.31 3kg6B1 ALA 1779 HB3 -0.15 -0.06 -0.23 -0.04 1.41 0.93 3kg6B1 GLU 1780 H -0.21 0.10 0.07 -0.55 8.60 8.02 3kg6B1 GLU 1780 HA -0.24 0.15 0.23 -0.75 4.29 3.67 3kg6B1 GLU 1780 HB2 -0.10 -0.04 0.14 -0.04 2.09 2.04 3kg6B1 GLU 1780 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 3kg6B1 GLU 1780 HG2 -0.11 0.04 -0.01 -0.04 2.34 2.22 3kg6B1 GLU 1780 HG3 -0.09 -0.00 0.07 -0.04 2.34 2.28 3kg6B1 ASN 1781 H -0.13 0.08 -0.02 -0.55 8.53 7.91 3kg6B1 ASN 1781 HA -0.05 0.19 0.68 -0.75 4.76 4.83 3kg6B1 ASN 1781 HB2 -0.09 -0.02 0.16 -0.04 2.88 2.89 3kg6B1 ASN 1781 HB3 -0.05 0.06 0.11 -0.04 2.79 2.87 3kg6B1 ASN 1781 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 3kg6B1 ASN 1781 HD22 -0.09 0.01 0.02 -0.04 7.74 7.64 3kg6B1 ASN 1782 H -0.04 0.41 -0.07 -0.55 8.53 8.28 3kg6B1 ASN 1782 HA 0.15 0.08 0.29 -0.75 4.76 4.52 3kg6B1 ASN 1782 HB2 0.11 -0.03 0.02 -0.04 2.88 2.94 3kg6B1 ASN 1782 HB3 0.11 0.08 -0.03 -0.04 2.79 2.90 3kg6B1 ASN 1782 HD21 0.23 -0.02 0.03 -0.04 7.03 7.23 3kg6B1 ASN 1782 HD22 0.14 -0.01 0.03 -0.04 7.74 7.86 3kg6B1 SER 1783 H -0.23 0.01 -0.49 -0.55 8.46 7.21 3kg6B1 SER 1783 HA 0.31 0.30 0.99 -0.75 4.49 5.33 3kg6B1 SER 1783 HB2 0.16 0.00 0.04 -0.04 3.95 4.12 3kg6B1 SER 1783 HB3 0.12 0.08 -0.11 -0.04 3.93 3.98 3kg6B1 TYR 1784 H 0.33 0.49 0.35 -0.55 8.29 8.92 3kg6B1 TYR 1784 HA 0.09 0.22 0.98 -0.75 4.56 5.09 3kg6B1 TYR 1784 HB2 0.22 -0.03 0.03 -0.04 3.06 3.25 3kg6B1 TYR 1784 HB3 0.17 0.03 -0.15 -0.04 2.98 2.99 3kg6B1 TYR 1784 HD2 0.21 0.04 -0.35 -0.04 7.15 7.01 3kg6B1 TYR 1784 HE2 -0.39 0.03 -0.14 -0.04 6.85 6.31 3kg6B1 LYS 1785 H 0.20 0.88 0.29 -0.55 8.42 9.23 3kg6B1 LYS 1785 HA 0.09 0.26 1.10 -0.75 4.32 5.02 3kg6B1 LYS 1785 HB2 0.03 -0.07 0.07 -0.04 1.87 1.86 3kg6B1 LYS 1785 HB3 0.07 -0.06 0.19 -0.04 1.79 1.95 3kg6B1 LYS 1785 HG2 -0.05 0.12 -0.02 -0.04 1.46 1.46 3kg6B1 LYS 1785 HG3 -0.04 0.01 0.09 -0.04 1.46 1.48 3kg6B1 LYS 1785 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 3kg6B1 LYS 1785 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 3kg6B1 LYS 1785 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3kg6B1 LYS 1785 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3kg6B1 PHE 1786 H 0.02 0.34 0.11 -0.55 8.34 8.26 3kg6B1 PHE 1786 HA 0.11 0.34 1.15 -0.75 4.62 5.46 3kg6B1 PHE 1786 HB2 0.07 0.02 -0.06 -0.04 3.15 3.14 3kg6B1 PHE 1786 HB3 0.09 -0.01 -0.13 -0.04 3.06 2.97 3kg6B1 PHE 1786 HD2 0.07 0.03 -0.40 -0.04 7.28 6.94 3kg6B1 PHE 1786 HE2 0.06 0.04 -0.22 -0.04 7.38 7.23 3kg6B1 PHE 1786 HZ 0.06 -0.01 -0.27 -0.04 7.32 7.06 3kg6B1 GLU 1787 H 0.24 0.46 0.31 -0.55 8.60 9.06 3kg6B1 GLU 1787 HA -0.15 0.22 1.01 -0.75 4.29 4.61 3kg6B1 GLU 1787 HB2 0.19 -0.04 0.18 -0.04 2.09 2.38 3kg6B1 GLU 1787 HB3 -0.34 -0.01 0.06 -0.04 1.99 1.66 3kg6B1 GLU 1787 HG2 -0.09 0.00 -0.00 -0.04 2.34 2.21 3kg6B1 GLU 1787 HG3 -0.01 -0.02 -0.60 -0.04 2.34 1.67 3kg6B1 ILE 1788 H -0.13 0.67 0.39 -0.55 8.25 8.62 3kg6B1 ILE 1788 HA 0.14 0.25 1.03 -0.75 4.18 4.85 3kg6B1 ILE 1788 HB 0.15 -0.10 0.20 -0.04 1.89 2.10 3kg6B1 ILE 1788 HG12 0.20 0.05 -0.14 -0.04 1.49 1.57 3kg6B1 ILE 1788 HG13 0.34 -0.10 -0.37 -0.04 1.21 1.04 3kg6B1 ILE 1788 HG23 0.24 0.01 -0.16 -0.04 0.93 0.97 3kg6B1 ILE 1788 HD13 0.36 -0.01 -0.10 -0.04 0.88 1.08 3kg6B1 PHE 1789 H 0.31 0.72 0.40 -0.55 8.34 9.21 3kg6B1 PHE 1789 HA 0.24 0.28 1.09 -0.75 4.62 5.49 3kg6B1 PHE 1789 HB2 -0.00 0.06 0.14 -0.04 3.15 3.31 3kg6B1 PHE 1789 HB3 0.48 -0.02 -0.02 -0.04 3.06 3.45 3kg6B1 PHE 1789 HD2 0.06 0.09 -0.31 -0.04 7.28 7.08 3kg6B1 PHE 1789 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.21 3kg6B1 PHE 1789 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 3kg6B1 SER 1790 H 0.56 0.56 0.40 -0.55 8.46 9.43 3kg6B1 SER 1790 HA 0.39 0.28 0.64 -0.75 4.49 5.04 3kg6B1 SER 1790 HB2 0.47 -0.09 0.02 -0.04 3.95 4.31 3kg6B1 SER 1790 HB3 0.18 0.06 0.03 -0.04 3.93 4.16 3kg6B1 PRO 1791 HA -0.85 0.13 0.70 -0.51 4.44 3.91 3kg6B1 PRO 1791 HB2 -0.36 0.03 0.06 -0.04 2.28 1.97 3kg6B1 PRO 1791 HB3 -0.82 0.04 0.13 -0.04 2.02 1.32 3kg6B1 PRO 1791 HG2 -0.35 -0.02 0.14 -0.04 2.03 1.76 3kg6B1 PRO 1791 HG3 -1.36 0.02 0.07 -0.04 2.03 0.71 3kg6B1 PRO 1791 HD2 -0.13 0.05 0.32 -0.04 3.68 3.88 3kg6B1 PRO 1791 HD3 -0.09 0.32 0.29 -0.04 3.65 4.13 3kg6B1 SER 1792 H -0.25 0.72 0.26 -0.55 8.46 8.65 3kg6B1 SER 1792 HA -0.03 0.01 0.37 -0.75 4.49 4.09 3kg6B1 SER 1792 HB2 -0.03 -0.04 -0.14 -0.04 3.95 3.70 3kg6B1 SER 1792 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.85 3kg6B1 GLU 1793 H -0.01 0.09 0.08 -0.55 8.60 8.22 3kg6B1 GLU 1793 HA -0.03 0.17 0.24 -0.75 4.29 3.91 3kg6B1 GLU 1793 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 3kg6B1 GLU 1793 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.03 3kg6B1 GLU 1793 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 3kg6B1 GLU 1793 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 3kg6B1 THR 1799 HA 0.03 -0.04 0.21 -0.75 4.39 3.85 3kg6B1 THR 1799 HB 0.06 0.10 -0.07 -0.04 4.32 4.37 3kg6B1 THR 1799 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 3kg6B1 PRO 1800 HA -0.03 0.02 0.71 -0.51 4.44 4.62 3kg6B1 PRO 1800 HB2 0.05 0.00 0.01 -0.04 2.28 2.31 3kg6B1 PRO 1800 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 3kg6B1 PRO 1800 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 3kg6B1 PRO 1800 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 3kg6B1 PRO 1800 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 3kg6B1 PRO 1800 HD3 0.04 0.12 0.16 -0.04 3.65 3.93 3kg6B1 GLN 1801 H -0.07 0.11 0.08 -0.55 8.47 8.04 3kg6B1 GLN 1801 HA 0.10 0.15 0.61 -0.75 4.36 4.47 3kg6B1 GLN 1801 HB2 -0.03 -0.05 0.03 -0.04 2.15 2.06 3kg6B1 GLN 1801 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 3kg6B1 GLN 1801 HG2 0.01 0.16 -0.26 -0.04 2.40 2.28 3kg6B1 GLN 1801 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 3kg6B1 GLN 1801 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.89 3kg6B1 GLN 1801 HE22 0.05 0.16 -0.18 -0.04 7.69 7.67 3kg6B1 TRP 1802 H 0.27 0.23 0.19 -0.55 7.97 8.10 3kg6B1 TRP 1802 HA 0.06 0.16 0.96 -0.75 4.62 5.05 3kg6B1 TRP 1802 HB2 -0.09 -0.02 -0.00 -0.04 3.23 3.07 3kg6B1 TRP 1802 HB3 0.08 0.02 -0.12 -0.04 3.23 3.16 3kg6B1 TRP 1802 HD1 -0.07 0.12 -0.22 -0.04 7.22 7.01 3kg6B1 TRP 1802 HE1 -0.04 0.01 -0.13 -0.04 10.20 9.99 3kg6B1 TRP 1802 HE3 0.16 -0.03 -0.35 -0.04 7.59 7.33 3kg6B1 TRP 1802 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.30 3kg6B1 TRP 1802 HZ3 0.08 0.07 -0.24 -0.04 7.13 6.99 3kg6B1 TRP 1802 HH2 0.01 -0.01 -0.12 -0.04 7.19 7.04 3kg6B1 VAL 1803 H 0.31 1.01 0.35 -0.55 8.24 9.37 3kg6B1 VAL 1803 HA 0.10 0.13 0.95 -0.75 4.13 4.56 3kg6B1 VAL 1803 HB -0.03 0.03 0.07 -0.04 2.12 2.15 3kg6B1 VAL 1803 HG13 -0.37 0.00 -0.22 -0.04 0.97 0.34 3kg6B1 VAL 1803 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 3kg6B1 LEU 1804 H 0.02 0.17 0.12 -0.55 8.37 8.13 3kg6B1 LEU 1804 HA -0.53 0.14 0.76 -0.75 4.35 3.97 3kg6B1 LEU 1804 HB2 -0.12 -0.00 0.04 -0.04 1.64 1.52 3kg6B1 LEU 1804 HB3 -0.11 -0.00 0.13 -0.04 1.64 1.62 3kg6B1 LEU 1804 HG -0.24 -0.02 -0.27 -0.04 1.64 1.07 3kg6B1 LEU 1804 HD13 -0.76 0.03 -0.00 -0.04 0.93 0.16 3kg6B1 LEU 1804 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.70 3kg6B1 HIS 1805 H -0.13 0.66 0.40 -0.55 8.41 8.80 3kg6B1 HIS 1805 HA -0.07 0.12 0.89 -0.75 4.63 4.82 3kg6B1 HIS 1805 HB2 0.01 0.05 0.10 -0.04 3.26 3.37 3kg6B1 HIS 1805 HB3 -0.03 0.01 0.00 -0.04 3.20 3.14 3kg6B1 HIS 1805 HD2 0.12 0.01 -0.16 -0.04 6.97 6.90 3kg6B1 HIS 1805 HE1 0.08 0.09 -0.09 -0.04 7.75 7.78 3kg6B1 ALA 1806 H -0.16 0.28 0.36 -0.55 8.40 8.34 3kg6B1 ALA 1806 HA -0.21 0.36 0.95 -0.75 4.34 4.69 3kg6B1 ALA 1806 HB3 -0.39 -0.01 -0.00 -0.04 1.41 0.96 3kg6B1 GLN 1807 H -0.19 0.58 0.42 -0.55 8.47 8.74 3kg6B1 GLN 1807 HA -0.56 0.22 0.74 -0.75 4.36 4.01 3kg6B1 GLN 1807 HB2 -0.27 0.08 0.22 -0.04 2.15 2.13 3kg6B1 GLN 1807 HB3 -0.24 -0.03 0.11 -0.04 2.02 1.82 3kg6B1 GLN 1807 HG2 -0.16 -0.05 -0.06 -0.04 2.40 2.09 3kg6B1 GLN 1807 HG3 -0.17 -0.00 0.06 -0.04 2.39 2.24 3kg6B1 GLN 1807 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 3kg6B1 GLN 1807 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.55 3kg6B1 GLY 1808 H -1.05 0.53 0.35 -0.55 8.43 7.72 3kg6B1 GLY 1808 HA2 -0.21 0.26 0.40 -0.51 4.01 3.95 3kg6B1 GLY 1808 HA3 -0.31 -0.01 0.40 -0.51 4.01 3.58 3kg6B1 LYS 1809 H 0.21 0.72 0.37 -0.55 8.42 9.17 3kg6B1 LYS 1809 HA 0.21 0.29 1.16 -0.75 4.32 5.23 3kg6B1 LYS 1809 HB2 0.16 -0.03 -0.01 -0.04 1.87 1.95 3kg6B1 LYS 1809 HB3 0.20 -0.03 0.05 -0.04 1.79 1.97 3kg6B1 LYS 1809 HG2 0.06 0.04 0.01 -0.04 1.46 1.53 3kg6B1 LYS 1809 HG3 0.01 0.01 -0.38 -0.04 1.46 1.06 3kg6B1 LYS 1809 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.58 3kg6B1 LYS 1809 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 3kg6B1 LYS 1809 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3kg6B1 LYS 1809 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 3kg6B1 ILE 1810 H 0.34 0.55 0.35 -0.55 8.25 8.94 3kg6B1 ILE 1810 HA 0.18 0.31 1.03 -0.75 4.18 4.96 3kg6B1 ILE 1810 HB 0.40 -0.06 0.11 -0.04 1.89 2.29 3kg6B1 ILE 1810 HG12 0.07 0.03 -0.10 -0.04 1.49 1.45 3kg6B1 ILE 1810 HG13 0.46 -0.17 -0.65 -0.04 1.21 0.81 3kg6B1 ILE 1810 HG23 0.15 0.02 -0.06 -0.04 0.93 0.99 3kg6B1 ILE 1810 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 3kg6B1 TYR 1811 H -0.11 0.52 0.32 -0.55 8.29 8.47 3kg6B1 TYR 1811 HA 0.08 0.23 0.87 -0.75 4.56 4.99 3kg6B1 TYR 1811 HB2 0.00 0.08 0.17 -0.04 3.06 3.26 3kg6B1 TYR 1811 HB3 0.06 -0.08 -0.09 -0.04 2.98 2.83 3kg6B1 TYR 1811 HD2 0.01 0.11 -0.17 -0.04 7.15 7.05 3kg6B1 TYR 1811 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 3kg6B1 THR 1812 H 0.06 0.24 0.20 -0.55 8.28 8.22 3kg6B1 THR 1812 HA -0.34 0.34 1.08 -0.75 4.39 4.72 3kg6B1 THR 1812 HB -0.15 -0.03 -0.13 -0.04 4.32 3.96 3kg6B1 THR 1812 HG23 -0.88 0.01 -0.24 -0.04 1.22 0.07 3kg6B1 GLU 1813 H -0.12 0.72 0.25 -0.55 8.60 8.90 3kg6B1 GLU 1813 HA 0.07 0.17 0.84 -0.75 4.29 4.62 3kg6B1 GLU 1813 HB2 -0.05 0.02 -0.00 -0.04 2.09 2.01 3kg6B1 GLU 1813 HB3 0.03 0.13 -0.04 -0.04 1.99 2.07 3kg6B1 GLU 1813 HG2 0.16 0.01 0.02 -0.04 2.34 2.48 3kg6B1 GLU 1813 HG3 0.20 -0.01 -0.22 -0.04 2.34 2.26 3kg6B1 PRO 1814 HA 0.01 -0.01 0.59 -0.51 4.44 4.52 3kg6B1 PRO 1814 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 3kg6B1 PRO 1814 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 3kg6B1 PRO 1814 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 3kg6B1 PRO 1814 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 3kg6B1 PRO 1814 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 3kg6B1 PRO 1814 HD3 0.05 0.18 0.15 -0.04 3.65 3.99 3kg6B1 THR 1815 H 0.01 0.07 0.13 -0.55 8.28 7.94 3kg6B1 THR 1815 HA 0.03 0.03 0.38 -0.75 4.39 4.07 3kg6B1 THR 1815 HB 0.01 -0.01 -0.05 -0.04 4.32 4.24 3kg6B1 THR 1815 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 3kg6B1 ARG 1816 H 0.04 0.10 0.14 -0.55 8.46 8.19 3kg6B1 ARG 1816 HA -0.01 0.00 0.45 -0.75 4.34 4.02 3kg6B1 ARG 1816 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.89 3kg6B1 ARG 1816 HB3 -0.10 0.12 -0.08 -0.04 1.80 1.70 3kg6B1 ARG 1816 HG2 -0.04 0.01 0.04 -0.04 1.67 1.64 3kg6B1 ARG 1816 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 3kg6B1 ARG 1816 HD2 -0.53 -0.03 0.03 -0.04 3.22 2.65 3kg6B1 ARG 1816 HD3 -0.20 0.04 0.05 -0.04 3.22 3.07 3kg6B1 ASN 1817 H -0.02 0.08 0.19 -0.55 8.53 8.24 3kg6B1 ASN 1817 HA -0.01 0.13 0.53 -0.75 4.76 4.66 3kg6B1 ASN 1817 HB2 -0.01 0.04 0.13 -0.04 2.88 3.01 3kg6B1 ASN 1817 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.76 3kg6B1 ASN 1817 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 3kg6B1 ASN 1817 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 3kg6B1 SER 1818 H -0.04 0.08 0.02 -0.55 8.46 7.97 3kg6B1 SER 1818 HA -0.04 0.19 0.87 -0.75 4.49 4.76 3kg6B1 SER 1818 HB2 -0.04 0.06 -0.01 -0.04 3.95 3.92 3kg6B1 SER 1818 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.83 3kg6B1 GLN 1819 H -0.05 0.13 0.08 -0.55 8.47 8.08 3kg6B1 GLN 1819 HA -0.13 0.08 0.49 -0.75 4.36 4.04 3kg6B1 GLN 1819 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.11 3kg6B1 GLN 1819 HB3 -0.07 0.04 -0.03 -0.04 2.02 1.92 3kg6B1 GLN 1819 HG2 -0.05 0.06 -0.02 -0.04 2.40 2.35 3kg6B1 GLN 1819 HG3 -0.05 0.02 -0.07 -0.04 2.39 2.26 3kg6B1 GLN 1819 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3kg6B1 GLN 1819 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 3kg6B1 ALA 1820 H -0.19 0.15 0.19 -0.55 8.40 8.00 3kg6B1 ALA 1820 HA -0.09 0.09 0.51 -0.75 4.34 4.10 3kg6B1 ALA 1820 HB3 -0.13 0.02 0.09 -0.04 1.41 1.34 3kg6B1 LYS 1821 H -0.08 0.22 0.20 -0.55 8.42 8.21 3kg6B1 LYS 1821 HA -0.08 0.25 0.96 -0.75 4.32 4.69 3kg6B1 LYS 1821 HB2 -0.06 0.00 0.02 -0.04 1.87 1.79 3kg6B1 LYS 1821 HB3 -0.06 -0.01 -0.15 -0.04 1.79 1.54 3kg6B1 LYS 1821 HG2 -0.05 -0.03 -0.36 -0.04 1.46 0.98 3kg6B1 LYS 1821 HG3 -0.05 0.02 -0.29 -0.04 1.46 1.10 3kg6B1 LYS 1821 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 3kg6B1 LYS 1821 HD3 -0.05 0.03 -0.09 -0.04 1.68 1.53 3kg6B1 LYS 1821 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.87 3kg6B1 LYS 1821 HE3 -0.04 -0.08 -0.22 -0.04 2.99 2.61 3kg6B1 ILE 1822 H -0.10 0.68 0.26 -0.55 8.25 8.54 3kg6B1 ILE 1822 HA -0.07 0.14 0.87 -0.75 4.18 4.37 3kg6B1 ILE 1822 HB -0.18 0.01 -0.00 -0.04 1.89 1.67 3kg6B1 ILE 1822 HG12 -0.24 0.06 -0.12 -0.04 1.49 1.15 3kg6B1 ILE 1822 HG13 -0.23 -0.09 -0.41 -0.04 1.21 0.44 3kg6B1 ILE 1822 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 3kg6B1 ILE 1822 HD13 -0.72 0.00 -0.11 -0.04 0.88 0.00 3kg6B1 ASP 1823 H -0.01 0.19 0.08 -0.55 8.40 8.10 3kg6B1 ASP 1823 HA -0.05 0.08 0.48 -0.75 4.63 4.39 3kg6B1 ASP 1823 HB2 -0.01 0.05 0.19 -0.04 2.71 2.90 3kg6B1 ASP 1823 HB3 -0.04 -0.15 0.09 -0.04 2.70 2.55 3kg6B1 LEU 1824 H -0.10 0.31 0.29 -0.55 8.37 8.32 3kg6B1 LEU 1824 HA -0.11 0.09 0.41 -0.75 4.35 3.99 3kg6B1 LEU 1824 HB2 -0.20 0.06 0.05 -0.04 1.64 1.52 3kg6B1 LEU 1824 HB3 -0.25 0.03 0.02 -0.04 1.64 1.40 3kg6B1 LEU 1824 HG -0.65 -0.03 -0.08 -0.04 1.64 0.84 3kg6B1 LEU 1824 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.49 3kg6B1 LEU 1824 HD23 -0.74 0.05 -0.02 -0.04 0.89 0.14 3kg6B1 GLU 1825 H -0.12 0.09 -0.09 -0.55 8.60 7.93 3kg6B1 GLU 1825 HA -0.19 0.14 0.45 -0.75 4.29 3.94 3kg6B1 GLU 1825 HB2 -0.09 -0.05 0.04 -0.04 2.09 1.95 3kg6B1 GLU 1825 HB3 -0.10 0.06 -0.03 -0.04 1.99 1.88 3kg6B1 GLU 1825 HG2 -0.13 0.06 0.02 -0.04 2.34 2.24 3kg6B1 GLU 1825 HG3 -0.13 -0.04 0.04 -0.04 2.34 2.18 3kg6B1 LYS 1826 H -0.07 0.08 -0.35 -0.55 8.42 7.53 3kg6B1 LYS 1826 HA -0.10 0.11 0.45 -0.75 4.32 4.02 3kg6B1 LYS 1826 HB2 -0.07 0.09 0.08 -0.04 1.87 1.93 3kg6B1 LYS 1826 HB3 -0.14 0.04 -0.01 -0.04 1.79 1.64 3kg6B1 LYS 1826 HG2 -0.08 0.04 -0.01 -0.04 1.46 1.36 3kg6B1 LYS 1826 HG3 -0.07 -0.08 -0.00 -0.04 1.46 1.27 3kg6B1 LYS 1826 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.59 3kg6B1 LYS 1826 HD3 -0.09 0.04 0.00 -0.04 1.68 1.59 3kg6B1 LYS 1826 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 3kg6B1 LYS 1826 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3kg6B1 TYR 1827 H 0.06 0.28 -0.24 -0.55 8.29 7.84 3kg6B1 TYR 1827 HA -0.06 0.06 0.49 -0.75 4.56 4.29 3kg6B1 TYR 1827 HB2 -0.12 0.04 0.08 -0.04 3.06 3.03 3kg6B1 TYR 1827 HB3 -0.06 0.04 -0.11 -0.04 2.98 2.81 3kg6B1 TYR 1827 HD2 -0.03 0.09 -0.07 -0.04 7.15 7.10 3kg6B1 TYR 1827 HE2 -0.00 0.00 -0.07 -0.04 6.85 6.74 3kg6B1 GLN 1828 H -0.14 0.34 -0.27 -0.55 8.47 7.85 3kg6B1 GLN 1828 HA -0.32 0.09 0.44 -0.75 4.36 3.81 3kg6B1 GLN 1828 HB2 -0.27 0.08 0.10 -0.04 2.15 2.02 3kg6B1 GLN 1828 HB3 -0.41 0.00 -0.04 -0.04 2.02 1.54 3kg6B1 GLN 1828 HG2 -0.58 -0.02 -0.02 -0.04 2.40 1.74 3kg6B1 GLN 1828 HG3 -0.47 0.13 0.03 -0.04 2.39 2.04 3kg6B1 GLN 1828 HE21 -0.61 -0.03 -0.05 -0.04 6.97 6.24 3kg6B1 GLN 1828 HE22 -1.57 -0.01 -0.06 -0.04 7.69 6.00 3kg6B1 ALA 1829 H -0.15 0.19 -0.38 -0.55 8.40 7.52 3kg6B1 ALA 1829 HA -0.13 0.08 0.37 -0.75 4.34 3.91 3kg6B1 ALA 1829 HB3 -0.10 0.00 0.05 -0.04 1.41 1.32 3kg6B1 GLU 1830 H -0.11 0.34 -0.17 -0.55 8.60 8.11 3kg6B1 GLU 1830 HA -0.06 0.04 0.50 -0.75 4.29 4.03 3kg6B1 GLU 1830 HB2 -0.17 0.05 0.12 -0.04 2.09 2.05 3kg6B1 GLU 1830 HB3 -0.08 -0.06 -0.02 -0.04 1.99 1.79 3kg6B1 GLU 1830 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.22 3kg6B1 GLU 1830 HG3 -0.15 0.06 0.03 -0.04 2.34 2.23 3kg6B1 CYS 1831 H -0.03 0.50 -0.29 -0.55 8.50 8.13 3kg6B1 CYS 1831 HA 0.10 0.05 0.51 -0.75 4.58 4.48 3kg6B1 CYS 1831 HB2 0.07 0.15 0.07 -0.04 2.97 3.22 3kg6B1 CYS 1831 HB3 0.27 -0.07 -0.22 -0.04 2.97 2.91 3kg6B1 SER 1832 H 0.07 0.23 -0.01 -0.55 8.46 8.21 3kg6B1 SER 1832 HA 0.01 0.18 0.52 -0.75 4.49 4.44 3kg6B1 SER 1832 HB2 0.00 0.21 -0.00 -0.04 3.95 4.12 3kg6B1 SER 1832 HB3 0.04 -0.04 0.08 -0.04 3.93 3.98 3kg6B1 GLN 1833 H 0.15 0.28 0.12 -0.55 8.47 8.48 3kg6B1 GLN 1833 HA 0.13 0.02 0.61 -0.75 4.36 4.38 3kg6B1 GLN 1833 HB2 0.09 -0.04 0.16 -0.04 2.15 2.31 3kg6B1 GLN 1833 HB3 0.11 0.07 0.22 -0.04 2.02 2.37 3kg6B1 GLN 1833 HG2 0.07 -0.02 0.06 -0.04 2.40 2.48 3kg6B1 GLN 1833 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 3kg6B1 GLN 1833 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.89 3kg6B1 GLN 1833 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.68 3kg6B1 ALA 1834 H 0.14 0.13 0.26 -0.55 8.40 8.39 3kg6B1 ALA 1834 HA -0.22 0.12 0.57 -0.75 4.34 4.05 3kg6B1 ALA 1834 HB3 -0.08 0.00 0.09 -0.04 1.41 1.38 3kg6B1 ILE 1835 H -0.39 0.66 0.35 -0.55 8.25 8.31 3kg6B1 ILE 1835 HA -0.11 0.12 0.92 -0.75 4.18 4.36 3kg6B1 ILE 1835 HB -0.41 -0.02 -0.01 -0.04 1.89 1.41 3kg6B1 ILE 1835 HG12 -0.17 -0.02 -0.15 -0.04 1.49 1.11 3kg6B1 ILE 1835 HG13 -0.47 0.02 -0.09 -0.04 1.21 0.63 3kg6B1 ILE 1835 HG23 -0.19 0.02 -0.10 -0.04 0.93 0.61 3kg6B1 ILE 1835 HD13 0.04 0.06 -0.11 -0.04 0.88 0.83 3kg6B1 GLU 1836 H -0.07 0.15 0.12 -0.55 8.60 8.26 3kg6B1 GLU 1836 HA -0.14 0.13 0.62 -0.75 4.29 4.15 3kg6B1 GLU 1836 HB2 -0.02 -0.05 0.16 -0.04 2.09 2.14 3kg6B1 GLU 1836 HB3 -0.03 -0.08 0.10 -0.04 1.99 1.94 3kg6B1 GLU 1836 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 3kg6B1 GLU 1836 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 3kg6B1 ILE 1837 H -0.09 0.22 0.22 -0.55 8.25 8.04 3kg6B1 ILE 1837 HA -0.09 0.12 0.35 -0.75 4.18 3.81 3kg6B1 ILE 1837 HB 0.00 -0.08 0.14 -0.04 1.89 1.92 3kg6B1 ILE 1837 HG12 -0.14 -0.09 0.14 -0.04 1.49 1.36 3kg6B1 ILE 1837 HG13 -0.08 0.22 0.02 -0.04 1.21 1.33 3kg6B1 ILE 1837 HG23 0.17 0.02 -0.06 -0.04 0.93 1.03 3kg6B1 ILE 1837 HD13 -0.20 0.00 -0.34 -0.04 0.88 0.31 3kg6B1 GLU 1838 H 0.03 0.08 -0.06 -0.55 8.60 8.10 3kg6B1 GLU 1838 HA 0.12 0.12 0.39 -0.75 4.29 4.18 3kg6B1 GLU 1838 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 3kg6B1 GLU 1838 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 3kg6B1 GLU 1838 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 3kg6B1 GLU 1838 HG3 0.03 0.06 0.05 -0.04 2.34 2.43 3kg6B1 GLU 1839 H 0.04 0.05 -0.25 -0.55 8.60 7.89 3kg6B1 GLU 1839 HA 0.06 0.06 0.42 -0.75 4.29 4.08 3kg6B1 GLU 1839 HB2 0.03 -0.03 0.09 -0.04 2.09 2.15 3kg6B1 GLU 1839 HB3 0.04 0.08 0.12 -0.04 1.99 2.19 3kg6B1 GLU 1839 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 3kg6B1 GLU 1839 HG3 0.08 0.06 -0.24 -0.04 2.34 2.20 3kg6B1 HIS 1840 H 0.11 0.47 -0.18 -0.55 8.41 8.27 3kg6B1 HIS 1840 HA 0.15 0.04 0.38 -0.75 4.63 4.45 3kg6B1 HIS 1840 HB2 -0.14 0.01 0.02 -0.04 3.26 3.12 3kg6B1 HIS 1840 HB3 -0.27 0.16 0.17 -0.04 3.20 3.22 3kg6B1 HIS 1840 HD2 -2.25 -0.00 -0.12 -0.04 6.97 4.56 3kg6B1 HIS 1840 HE1 0.26 0.28 -0.09 -0.04 7.75 8.16 3kg6B1 TYR 1841 H 0.16 0.45 -0.12 -0.55 8.29 8.23 3kg6B1 TYR 1841 HA 0.07 0.08 0.52 -0.75 4.56 4.47 3kg6B1 TYR 1841 HB2 0.08 0.05 0.11 -0.04 3.06 3.26 3kg6B1 TYR 1841 HB3 0.08 0.00 0.08 -0.04 2.98 3.10 3kg6B1 TYR 1841 HD2 0.15 0.04 0.03 -0.04 7.15 7.33 3kg6B1 TYR 1841 HE2 -0.18 0.06 0.01 -0.04 6.85 6.70 3kg6B1 ARG 1842 H 0.13 0.37 -0.21 -0.55 8.46 8.20 3kg6B1 ARG 1842 HA 0.08 0.06 0.60 -0.75 4.34 4.32 3kg6B1 ARG 1842 HB2 0.07 0.26 0.17 -0.04 1.90 2.36 3kg6B1 ARG 1842 HB3 0.05 0.01 0.02 -0.04 1.80 1.83 3kg6B1 ARG 1842 HG2 0.03 -0.01 0.07 -0.04 1.67 1.72 3kg6B1 ARG 1842 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 3kg6B1 ARG 1842 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 3kg6B1 ARG 1842 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 3kg6B1 GLU 1843 H 0.06 0.67 -0.01 -0.55 8.60 8.78 3kg6B1 GLU 1843 HA -0.01 0.03 0.49 -0.75 4.29 4.05 3kg6B1 GLU 1843 HB2 0.03 0.15 0.19 -0.04 2.09 2.41 3kg6B1 GLU 1843 HB3 -0.09 0.04 -0.03 -0.04 1.99 1.86 3kg6B1 GLU 1843 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 3kg6B1 GLU 1843 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3kg6B1 TYR 1844 H 0.16 0.42 -0.07 -0.55 8.29 8.26 3kg6B1 TYR 1844 HA -0.11 0.04 0.47 -0.75 4.56 4.20 3kg6B1 TYR 1844 HB2 -0.04 0.05 0.22 -0.04 3.06 3.24 3kg6B1 TYR 1844 HB3 -0.16 0.12 0.10 -0.04 2.98 2.99 3kg6B1 TYR 1844 HD2 -0.30 0.17 0.11 -0.04 7.15 7.09 3kg6B1 TYR 1844 HE2 -0.08 -0.02 0.02 -0.04 6.85 6.74 3kg6B1 ARG 1845 H 0.08 0.35 -0.28 -0.55 8.46 8.06 3kg6B1 ARG 1845 HA -0.06 0.04 0.13 -0.75 4.34 3.70 3kg6B1 ARG 1845 HB2 0.05 0.21 0.23 -0.04 1.90 2.35 3kg6B1 ARG 1845 HB3 0.02 0.04 0.09 -0.04 1.80 1.91 3kg6B1 ARG 1845 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 3kg6B1 ARG 1845 HG3 -0.04 -0.06 0.00 -0.04 1.67 1.53 3kg6B1 ARG 1845 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 3kg6B1 ARG 1845 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.09 3kg6B1 SER 1846 H -0.01 0.42 -0.32 -0.55 8.46 8.00 3kg6B1 SER 1846 HA -0.01 0.05 0.62 -0.75 4.49 4.39 3kg6B1 SER 1846 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.94 3kg6B1 SER 1846 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 3kg6B1 LYS 1847 H -0.08 0.27 -0.42 -0.55 8.42 7.64 3kg6B1 LYS 1847 HA -0.03 0.16 0.86 -0.75 4.32 4.55 3kg6B1 LYS 1847 HB2 -0.18 -0.02 0.11 -0.04 1.87 1.75 3kg6B1 LYS 1847 HB3 -0.12 -0.06 -0.01 -0.04 1.79 1.56 3kg6B1 LYS 1847 HG2 -0.08 -0.02 -0.04 -0.04 1.46 1.28 3kg6B1 LYS 1847 HG3 -0.12 0.27 -0.01 -0.04 1.46 1.56 3kg6B1 LYS 1847 HD2 -0.25 -0.13 -0.16 -0.04 1.69 1.10 3kg6B1 LYS 1847 HD3 -0.13 0.11 -0.26 -0.04 1.68 1.36 3kg6B1 LYS 1847 HE2 -0.33 -0.11 -0.36 -0.04 2.99 2.15 3kg6B1 LYS 1847 HE3 -0.33 -0.06 -0.08 -0.04 2.99 2.48 3kg6B1 GLY 1848 H -0.14 0.32 -0.10 -0.55 8.43 7.96 3kg6B1 GLY 1848 HA2 -0.24 -0.01 0.27 -0.51 4.01 3.51 3kg6B1 GLY 1848 HA3 -0.78 0.16 0.83 -0.51 4.01 3.71 3kg6B1 ILE 1849 H -0.24 0.33 0.06 -0.55 8.25 7.84 3kg6B1 ILE 1849 HA -0.42 0.19 0.77 -0.75 4.18 3.97 3kg6B1 ILE 1849 HB -0.03 -0.03 0.12 -0.04 1.89 1.92 3kg6B1 ILE 1849 HG12 -0.29 -0.00 -0.10 -0.04 1.49 1.05 3kg6B1 ILE 1849 HG13 -0.20 0.02 -0.03 -0.04 1.21 0.95 3kg6B1 ILE 1849 HG23 -0.98 -0.01 -0.16 -0.04 0.93 -0.27 3kg6B1 ILE 1849 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 3kg6B1 ASP 1850 H -0.33 0.73 0.29 -0.55 8.40 8.54 3kg6B1 ASP 1850 HA -0.13 0.12 0.68 -0.75 4.63 4.55 3kg6B1 ASP 1850 HB2 -0.13 0.03 -0.02 -0.04 2.71 2.55 3kg6B1 ASP 1850 HB3 -0.14 -0.08 0.16 -0.04 2.70 2.60 3kg6B1 TYR 1851 H -0.09 0.24 0.06 -0.55 8.29 7.95 3kg6B1 TYR 1851 HA -0.12 0.19 0.67 -0.75 4.56 4.55 3kg6B1 TYR 1851 HB2 0.02 -0.03 0.09 -0.04 3.06 3.09 3kg6B1 TYR 1851 HB3 -0.01 0.03 -0.09 -0.04 2.98 2.87 3kg6B1 TYR 1851 HD2 -0.05 0.03 0.05 -0.04 7.15 7.13 3kg6B1 TYR 1851 HE2 -0.57 -0.03 -0.03 -0.04 6.85 6.18 3kg6B1 GLY 1852 H 0.15 0.70 0.39 -0.55 8.43 9.13 3kg6B1 GLY 1852 HA2 -0.16 0.20 0.76 -0.51 4.01 4.30 3kg6B1 GLY 1852 HA3 -0.36 -0.02 0.43 -0.51 4.01 3.55 3kg6B1 SER 1853 H -0.16 0.18 0.14 -0.55 8.46 8.07 3kg6B1 SER 1853 HA -0.09 0.15 0.24 -0.75 4.49 4.03 3kg6B1 SER 1853 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 3kg6B1 SER 1853 HB3 -0.05 0.07 0.11 -0.04 3.93 4.02 3kg6B1 SER 1854 H 0.68 0.07 -0.28 -0.55 8.46 8.39 3kg6B1 SER 1854 HA -0.23 0.05 0.45 -0.75 4.49 4.01 3kg6B1 SER 1854 HB2 0.13 0.08 0.01 -0.04 3.95 4.13 3kg6B1 SER 1854 HB3 -0.36 -0.03 -0.02 -0.04 3.93 3.47 3kg6B1 PHE 1855 H 0.26 0.34 -0.20 -0.55 8.34 8.19 3kg6B1 PHE 1855 HA -0.17 0.15 0.72 -0.75 4.62 4.56 3kg6B1 PHE 1855 HB2 0.10 0.14 0.12 -0.04 3.15 3.47 3kg6B1 PHE 1855 HB3 -0.31 -0.01 0.14 -0.04 3.06 2.84 3kg6B1 PHE 1855 HD2 0.09 -0.04 -0.12 -0.04 7.28 7.18 3kg6B1 PHE 1855 HE2 0.12 0.12 -0.20 -0.04 7.38 7.38 3kg6B1 PHE 1855 HZ 0.10 -0.03 -0.19 -0.04 7.32 7.16 3kg6B1 GLN 1856 H -0.14 0.21 -0.58 -0.55 8.47 7.41 3kg6B1 GLN 1856 HA -0.36 0.14 0.78 -0.75 4.36 4.17 3kg6B1 GLN 1856 HB2 -0.26 0.02 0.11 -0.04 2.15 1.98 3kg6B1 GLN 1856 HB3 -0.44 -0.02 0.17 -0.04 2.02 1.69 3kg6B1 GLN 1856 HG2 -1.73 -0.00 -0.06 -0.04 2.40 0.57 3kg6B1 GLN 1856 HG3 -0.42 0.12 -0.34 -0.04 2.39 1.70 3kg6B1 GLN 1856 HE21 -0.15 -0.06 -0.14 -0.04 6.97 6.58 3kg6B1 GLN 1856 HE22 -0.15 0.12 -0.65 -0.04 7.69 6.97 3kg6B1 GLY 1857 H -0.10 0.25 -0.45 -0.55 8.43 7.57 3kg6B1 GLY 1857 HA2 -0.15 0.33 0.45 -0.51 4.01 4.13 3kg6B1 GLY 1857 HA3 -0.16 -0.02 0.26 -0.51 4.01 3.58 3kg6B1 ILE 1858 H 0.02 0.18 -0.44 -0.55 8.25 7.47 3kg6B1 ILE 1858 HA -0.13 0.17 0.94 -0.75 4.18 4.41 3kg6B1 ILE 1858 HB -0.12 -0.01 -0.00 -0.04 1.89 1.71 3kg6B1 ILE 1858 HG12 -0.12 0.04 -0.21 -0.04 1.49 1.16 3kg6B1 ILE 1858 HG13 -0.06 -0.16 -0.22 -0.04 1.21 0.73 3kg6B1 ILE 1858 HG23 -0.24 -0.01 -0.24 -0.04 0.93 0.39 3kg6B1 ILE 1858 HD13 -0.34 0.05 -0.07 -0.04 0.88 0.47 3kg6B1 LYS 1859 H -0.18 0.69 0.27 -0.55 8.42 8.65 3kg6B1 LYS 1859 HA -0.10 0.11 0.63 -0.75 4.32 4.20 3kg6B1 LYS 1859 HB2 -0.14 -0.01 -0.15 -0.04 1.87 1.54 3kg6B1 LYS 1859 HB3 -0.19 -0.00 -0.02 -0.04 1.79 1.53 3kg6B1 LYS 1859 HG2 -0.08 -0.01 -0.09 -0.04 1.46 1.23 3kg6B1 LYS 1859 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.35 3kg6B1 LYS 1859 HD2 -0.08 0.00 -0.05 -0.04 1.69 1.52 3kg6B1 LYS 1859 HD3 -0.10 0.00 -0.07 -0.04 1.68 1.47 3kg6B1 LYS 1859 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3kg6B1 LYS 1859 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3kg6B1 GLN 1860 H -0.23 0.30 0.21 -0.55 8.47 8.20 3kg6B1 GLN 1860 HA -0.36 0.07 0.50 -0.75 4.36 3.83 3kg6B1 GLN 1860 HB2 -0.77 0.05 0.03 -0.04 2.15 1.42 3kg6B1 GLN 1860 HB3 -0.23 0.11 0.12 -0.04 2.02 1.99 3kg6B1 GLN 1860 HG2 -0.10 -0.07 -0.21 -0.04 2.40 1.98 3kg6B1 GLN 1860 HG3 0.04 -0.08 0.05 -0.04 2.39 2.36 3kg6B1 GLN 1860 HE21 0.40 0.01 -0.03 -0.04 6.97 7.31 3kg6B1 GLN 1860 HE22 0.25 -0.04 -0.03 -0.04 7.69 7.83 3kg6B1 LEU 1861 H -0.63 0.31 0.24 -0.55 8.37 7.74 3kg6B1 LEU 1861 HA -0.10 0.17 1.13 -0.75 4.35 4.80 3kg6B1 LEU 1861 HB2 -0.18 0.18 0.16 -0.04 1.64 1.75 3kg6B1 LEU 1861 HB3 -0.29 -0.10 -0.11 -0.04 1.64 1.11 3kg6B1 LEU 1861 HG -0.45 -0.03 -0.12 -0.04 1.64 1.00 3kg6B1 LEU 1861 HD13 -0.64 0.01 -0.12 -0.04 0.93 0.13 3kg6B1 LEU 1861 HD23 -0.44 -0.02 -0.15 -0.04 0.89 0.24 3kg6B1 TRP 1862 H 0.31 0.90 0.43 -0.55 7.97 9.05 3kg6B1 TRP 1862 HA -0.02 0.06 0.93 -0.75 4.62 4.84 3kg6B1 TRP 1862 HB2 0.08 -0.08 0.02 -0.04 3.23 3.20 3kg6B1 TRP 1862 HB3 0.05 0.09 -0.36 -0.04 3.23 2.97 3kg6B1 TRP 1862 HD1 0.03 0.03 -0.48 -0.04 7.22 6.76 3kg6B1 TRP 1862 HE1 0.04 -0.04 -0.04 -0.04 10.20 10.11 3kg6B1 TRP 1862 HE3 0.19 0.02 -0.22 -0.04 7.59 7.54 3kg6B1 TRP 1862 HZ2 0.08 -0.02 -0.06 -0.04 7.44 7.41 3kg6B1 TRP 1862 HZ3 0.34 -0.05 -0.14 -0.04 7.13 7.24 3kg6B1 TRP 1862 HH2 0.20 -0.04 -0.08 -0.04 7.19 7.24 3kg6B1 LYS 1863 H 0.14 0.89 0.31 -0.55 8.42 9.21 3kg6B1 LYS 1863 HA 0.15 0.14 0.98 -0.75 4.32 4.84 3kg6B1 LYS 1863 HB2 0.09 -0.10 0.07 -0.04 1.87 1.90 3kg6B1 LYS 1863 HB3 0.11 -0.01 0.14 -0.04 1.79 1.99 3kg6B1 LYS 1863 HG2 0.13 0.09 0.02 -0.04 1.46 1.66 3kg6B1 LYS 1863 HG3 0.21 0.33 0.24 -0.04 1.46 2.20 3kg6B1 LYS 1863 HD2 0.29 -0.07 0.02 -0.04 1.69 1.89 3kg6B1 LYS 1863 HD3 0.14 -0.09 -0.01 -0.04 1.68 1.67 3kg6B1 LYS 1863 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 3kg6B1 LYS 1863 HE3 0.12 0.12 -0.02 -0.04 2.99 3.17 3kg6B1 GLY 1864 H 0.14 0.64 0.32 -0.55 8.43 8.99 3kg6B1 GLY 1864 HA2 0.09 0.11 0.90 -0.51 4.01 4.60 3kg6B1 GLY 1864 HA3 0.10 -0.02 0.30 -0.51 4.01 3.88 3kg6B1 GLN 1865 H 0.04 0.19 0.16 -0.55 8.47 8.32 3kg6B1 GLN 1865 HA 0.05 0.14 0.83 -0.75 4.36 4.63 3kg6B1 GLN 1865 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 3kg6B1 GLN 1865 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 3kg6B1 GLN 1865 HG2 0.01 0.00 0.18 -0.04 2.40 2.56 3kg6B1 GLN 1865 HG3 0.01 -0.00 0.09 -0.04 2.39 2.45 3kg6B1 GLN 1865 HE21 -0.02 0.03 0.02 -0.04 6.97 6.95 3kg6B1 GLN 1865 HE22 -0.01 -0.01 0.10 -0.04 7.69 7.73 3kg6B1 GLY 1866 H 0.06 0.28 0.21 -0.55 8.43 8.43 3kg6B1 GLY 1866 HA2 0.05 0.27 0.48 -0.51 4.01 4.30 3kg6B1 GLY 1866 HA3 0.05 -0.02 0.52 -0.51 4.01 4.04 3kg6B1 LYS 1867 H 0.09 0.04 -0.80 -0.55 8.42 7.20 3kg6B1 LYS 1867 HA 0.15 0.31 1.06 -0.75 4.32 5.08 3kg6B1 LYS 1867 HB2 0.12 -0.10 -0.10 -0.04 1.87 1.74 3kg6B1 LYS 1867 HB3 0.25 0.01 0.02 -0.04 1.79 2.03 3kg6B1 LYS 1867 HG2 0.23 0.01 0.04 -0.04 1.46 1.69 3kg6B1 LYS 1867 HG3 0.10 0.03 -0.29 -0.04 1.46 1.26 3kg6B1 LYS 1867 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3kg6B1 LYS 1867 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 3kg6B1 LYS 1867 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.97 3kg6B1 LYS 1867 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 3kg6B1 ALA 1868 H 0.18 0.58 0.38 -0.55 8.40 8.99 3kg6B1 ALA 1868 HA 0.19 0.19 0.76 -0.75 4.34 4.72 3kg6B1 ALA 1868 HB3 0.17 -0.01 -0.15 -0.04 1.41 1.38 3kg6B1 LEU 1869 H 0.23 0.72 0.37 -0.55 8.37 9.14 3kg6B1 LEU 1869 HA 0.23 0.36 1.03 -0.75 4.35 5.21 3kg6B1 LEU 1869 HB2 0.25 -0.01 -0.11 -0.04 1.64 1.73 3kg6B1 LEU 1869 HB3 0.35 0.03 0.06 -0.04 1.64 2.04 3kg6B1 LEU 1869 HG 0.64 -0.04 -0.22 -0.04 1.64 1.98 3kg6B1 LEU 1869 HD13 0.27 0.03 -0.04 -0.04 0.93 1.14 3kg6B1 LEU 1869 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 3kg6B1 GLY 1870 H 0.29 0.51 0.35 -0.55 8.43 9.03 3kg6B1 GLY 1870 HA2 0.17 0.20 0.95 -0.51 4.01 4.82 3kg6B1 GLY 1870 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 3kg6B1 GLU 1871 H -0.18 0.73 0.41 -0.55 8.60 9.01 3kg6B1 GLU 1871 HA -1.03 0.12 1.05 -0.75 4.29 3.67 3kg6B1 GLU 1871 HB2 -1.76 0.01 0.15 -0.04 2.09 0.45 3kg6B1 GLU 1871 HB3 -0.54 -0.12 0.19 -0.04 1.99 1.47 3kg6B1 GLU 1871 HG2 -0.74 0.19 0.03 -0.04 2.34 1.78 3kg6B1 GLU 1871 HG3 -2.11 -0.03 0.05 -0.04 2.34 0.22 3kg6B1 MET 1872 H -0.38 0.62 0.41 -0.55 8.47 8.58 3kg6B1 MET 1872 HA -0.15 0.19 0.83 -0.75 4.52 4.64 3kg6B1 MET 1872 HB2 -0.09 -0.15 0.14 -0.04 2.15 2.01 3kg6B1 MET 1872 HB3 -0.06 0.07 0.04 -0.04 2.03 2.05 3kg6B1 MET 1872 HG2 -0.08 0.01 -0.11 -0.04 2.63 2.40 3kg6B1 MET 1872 HG3 -0.02 -0.07 -0.16 -0.04 2.56 2.27 3kg6B1 MET 1872 HE3 -0.08 0.07 -0.42 -0.04 2.10 1.63 3kg6B1 ALA 1873 H -0.10 1.03 0.20 -0.55 8.40 8.98 3kg6B1 ALA 1873 HA -0.06 0.09 0.82 -0.75 4.34 4.43 3kg6B1 ALA 1873 HB3 -0.09 -0.00 -0.11 -0.04 1.41 1.17 3kg6B1 PHE 1874 H 0.10 0.16 0.05 -0.55 8.34 8.09 3kg6B1 PHE 1874 HA -0.18 0.09 0.46 -0.75 4.62 4.24 3kg6B1 PHE 1874 HB2 -0.11 0.21 0.17 -0.04 3.15 3.38 3kg6B1 PHE 1874 HB3 -0.11 -0.06 0.07 -0.04 3.06 2.92 3kg6B1 PHE 1874 HD2 -0.15 -0.01 -0.08 -0.04 7.28 6.99 3kg6B1 PHE 1874 HE2 -0.22 -0.04 -0.31 -0.04 7.38 6.77 3kg6B1 PHE 1874 HZ -0.40 -0.04 -0.07 -0.04 7.32 6.77 3kg6B1 PRO 1875 HA -0.16 0.07 0.41 -0.51 4.44 4.26 3kg6B1 PRO 1875 HB2 -0.37 -0.19 0.01 -0.04 2.28 1.68 3kg6B1 PRO 1875 HB3 -0.21 0.08 0.06 -0.04 2.02 1.90 3kg6B1 PRO 1875 HG2 -0.45 0.15 0.15 -0.04 2.03 1.84 3kg6B1 PRO 1875 HG3 -0.28 0.19 0.01 -0.04 2.03 1.91 3kg6B1 PRO 1875 HD2 -1.06 -0.03 0.18 -0.04 3.68 2.73 3kg6B1 PRO 1875 HD3 -0.41 0.28 0.31 -0.04 3.65 3.79 3kg6B1 GLU 1876 H -0.09 0.19 0.17 -0.55 8.60 8.32 3kg6B1 GLU 1876 HA -0.02 0.13 0.34 -0.75 4.29 3.99 3kg6B1 GLU 1876 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.12 3kg6B1 GLU 1876 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3kg6B1 GLU 1876 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 3kg6B1 GLU 1876 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 3kg6B1 GLU 1877 H -0.11 0.09 -0.21 -0.55 8.60 7.82 3kg6B1 GLU 1877 HA -0.04 0.10 0.36 -0.75 4.29 3.95 3kg6B1 GLU 1877 HB2 -0.14 0.01 -0.11 -0.04 2.09 1.81 3kg6B1 GLU 1877 HB3 -0.06 0.04 0.05 -0.04 1.99 1.97 3kg6B1 GLU 1877 HG2 -0.03 0.06 0.00 -0.04 2.34 2.33 3kg6B1 GLU 1877 HG3 -0.07 -0.10 0.04 -0.04 2.34 2.17 3kg6B1 LEU 1878 H -0.21 0.44 -0.54 -0.55 8.37 7.51 3kg6B1 LEU 1878 HA -0.09 0.14 0.65 -0.75 4.35 4.31 3kg6B1 LEU 1878 HB2 -0.99 0.18 -0.03 -0.04 1.64 0.76 3kg6B1 LEU 1878 HB3 -0.71 -0.05 0.04 -0.04 1.64 0.87 3kg6B1 LEU 1878 HG -0.46 -0.06 -0.12 -0.04 1.64 0.96 3kg6B1 LEU 1878 HD13 -1.07 0.00 -0.01 -0.04 0.93 -0.19 3kg6B1 LEU 1878 HD23 -0.22 0.00 -0.16 -0.04 0.89 0.48 3kg6B1 THR 1879 H 0.03 0.36 -0.14 -0.55 8.28 7.98 3kg6B1 THR 1879 HA 0.28 0.07 0.30 -0.75 4.39 4.28 3kg6B1 THR 1879 HB 0.05 -0.00 0.03 -0.04 4.32 4.36 3kg6B1 THR 1879 HG23 0.16 0.02 -0.03 -0.04 1.22 1.33 3kg6B1 ALA 1880 H 0.05 0.16 -0.30 -0.55 8.40 7.76 3kg6B1 ALA 1880 HA 0.04 0.13 0.52 -0.75 4.34 4.27 3kg6B1 ALA 1880 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 3kg6B1 GLN 1881 H 0.12 0.20 -0.22 -0.55 8.47 8.02 3kg6B1 GLN 1881 HA 0.09 0.19 0.68 -0.75 4.36 4.57 3kg6B1 GLN 1881 HB2 0.30 -0.02 0.16 -0.04 2.15 2.55 3kg6B1 GLN 1881 HB3 0.15 0.02 0.05 -0.04 2.02 2.20 3kg6B1 GLN 1881 HG2 0.14 -0.02 0.09 -0.04 2.40 2.56 3kg6B1 GLN 1881 HG3 0.31 0.12 -0.03 -0.04 2.39 2.74 3kg6B1 GLN 1881 HE21 0.28 -0.15 -0.00 -0.04 6.97 7.05 3kg6B1 GLN 1881 HE22 0.11 0.14 0.03 -0.04 7.69 7.93 3kg6B1 LEU 1882 H 0.13 0.26 -0.60 -0.55 8.37 7.61 3kg6B1 LEU 1882 HA 0.26 -0.02 0.33 -0.75 4.35 4.17 3kg6B1 LEU 1882 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 3kg6B1 LEU 1882 HB3 0.00 0.08 0.05 -0.04 1.64 1.72 3kg6B1 LEU 1882 HG -0.09 0.04 -0.17 -0.04 1.64 1.38 3kg6B1 LEU 1882 HD13 -0.53 -0.00 -0.05 -0.04 0.93 0.31 3kg6B1 LEU 1882 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 3kg6B1 ALA 1883 H 0.05 0.17 -0.24 -0.55 8.40 7.83 3kg6B1 ALA 1883 HA 0.02 0.14 0.41 -0.75 4.34 4.16 3kg6B1 ALA 1883 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3kg6B1 ASP 1884 H 0.03 0.26 -0.57 -0.55 8.40 7.57 3kg6B1 ASP 1884 HA -0.14 0.15 0.54 -0.75 4.63 4.42 3kg6B1 ASP 1884 HB2 -0.34 0.15 0.09 -0.04 2.71 2.57 3kg6B1 ASP 1884 HB3 -0.59 -0.06 0.09 -0.04 2.70 2.11 3kg6B1 TYR 1885 H 0.12 0.33 -0.23 -0.55 8.29 7.96 3kg6B1 TYR 1885 HA 0.13 0.14 0.86 -0.75 4.56 4.92 3kg6B1 TYR 1885 HB2 -0.01 0.04 -0.16 -0.04 3.06 2.89 3kg6B1 TYR 1885 HB3 -0.01 -0.10 -0.19 -0.04 2.98 2.64 3kg6B1 TYR 1885 HD2 0.00 0.10 -0.02 -0.04 7.15 7.19 3kg6B1 TYR 1885 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.73 3kg6B1 GLN 1886 H 0.19 0.08 0.11 -0.55 8.47 8.30 3kg6B1 GLN 1886 HA 0.05 0.19 0.65 -0.75 4.36 4.50 3kg6B1 GLN 1886 HB2 0.08 -0.10 0.08 -0.04 2.15 2.17 3kg6B1 GLN 1886 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 3kg6B1 GLN 1886 HG2 0.03 -0.04 0.01 -0.04 2.40 2.35 3kg6B1 GLN 1886 HG3 -0.02 -0.05 -0.16 -0.04 2.39 2.13 3kg6B1 GLN 1886 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 3kg6B1 GLN 1886 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.53 3kg6B1 LEU 1887 H 0.13 0.08 -0.09 -0.55 8.37 7.95 3kg6B1 LEU 1887 HA 0.05 0.17 0.45 -0.75 4.35 4.26 3kg6B1 LEU 1887 HB2 0.07 0.20 -0.11 -0.04 1.64 1.76 3kg6B1 LEU 1887 HB3 0.14 -0.07 -0.09 -0.04 1.64 1.57 3kg6B1 LEU 1887 HG 0.02 -0.05 -0.38 -0.04 1.64 1.19 3kg6B1 LEU 1887 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 3kg6B1 LEU 1887 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.86 3kg6B1 HIS 1888 H 0.08 0.25 0.03 -0.55 8.41 8.23 3kg6B1 HIS 1888 HA -0.49 0.15 0.29 -0.75 4.63 3.82 3kg6B1 HIS 1888 HB2 0.03 0.17 0.10 -0.04 3.26 3.53 3kg6B1 HIS 1888 HB3 -0.02 -0.17 0.10 -0.04 3.20 3.07 3kg6B1 HIS 1888 HD2 -0.01 0.14 -0.12 -0.04 6.97 6.93 3kg6B1 HIS 1888 HE1 -1.96 -0.01 -0.06 -0.04 7.75 5.68 3kg6B1 PRO 1889 HA -0.25 0.06 0.29 -0.51 4.44 4.04 3kg6B1 PRO 1889 HB2 -0.30 0.04 -0.06 -0.04 2.28 1.92 3kg6B1 PRO 1889 HB3 -0.25 -0.05 -0.15 -0.04 2.02 1.53 3kg6B1 PRO 1889 HG2 -0.25 0.09 0.02 -0.04 2.03 1.84 3kg6B1 PRO 1889 HG3 -0.21 0.10 0.01 -0.04 2.03 1.89 3kg6B1 PRO 1889 HD2 -1.66 0.08 0.15 -0.04 3.68 2.21 3kg6B1 PRO 1889 HD3 -0.74 0.23 0.18 -0.04 3.65 3.28 3kg6B1 ALA 1890 H -0.20 0.13 -0.33 -0.55 8.40 7.45 3kg6B1 ALA 1890 HA -0.74 0.10 0.44 -0.75 4.34 3.39 3kg6B1 ALA 1890 HB3 -1.06 0.07 -0.07 -0.04 1.41 0.32 3kg6B1 LEU 1891 H -0.12 0.20 -0.29 -0.55 8.37 7.61 3kg6B1 LEU 1891 HA -0.10 0.13 0.51 -0.75 4.35 4.14 3kg6B1 LEU 1891 HB2 0.34 -0.01 0.05 -0.04 1.64 1.98 3kg6B1 LEU 1891 HB3 0.07 0.08 0.07 -0.04 1.64 1.82 3kg6B1 LEU 1891 HG 0.03 -0.03 -0.32 -0.04 1.64 1.28 3kg6B1 LEU 1891 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.94 3kg6B1 LEU 1891 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.65 3kg6B1 LEU 1892 H -0.12 0.48 -0.13 -0.55 8.37 8.05 3kg6B1 LEU 1892 HA -0.05 0.07 0.36 -0.75 4.35 3.98 3kg6B1 LEU 1892 HB2 -0.10 0.05 -0.08 -0.04 1.64 1.46 3kg6B1 LEU 1892 HB3 -0.29 0.02 -0.02 -0.04 1.64 1.30 3kg6B1 LEU 1892 HG -0.71 -0.04 -0.23 -0.04 1.64 0.62 3kg6B1 LEU 1892 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 3kg6B1 LEU 1892 HD23 -0.32 0.01 -0.11 -0.04 0.89 0.42 3kg6B1 ASP 1893 H -0.19 0.50 -0.23 -0.55 8.40 7.93 3kg6B1 ASP 1893 HA -0.26 -0.01 0.39 -0.75 4.63 3.99 3kg6B1 ASP 1893 HB2 0.04 -0.07 0.10 -0.04 2.71 2.74 3kg6B1 ASP 1893 HB3 0.18 0.09 0.08 -0.04 2.70 3.01 3kg6B1 ALA 1894 H -0.08 0.33 -0.50 -0.55 8.40 7.61 3kg6B1 ALA 1894 HA -0.06 0.09 0.41 -0.75 4.34 4.02 3kg6B1 ALA 1894 HB3 -0.08 0.06 -0.03 -0.04 1.41 1.31 3kg6B1 ALA 1895 H 0.02 0.30 -0.41 -0.55 8.40 7.76 3kg6B1 ALA 1895 HA 0.09 0.05 0.44 -0.75 4.34 4.16 3kg6B1 ALA 1895 HB3 0.14 0.04 -0.00 -0.04 1.41 1.54 3kg6B1 PHE 1896 H 0.31 0.40 -0.13 -0.55 8.34 8.36 3kg6B1 PHE 1896 HA 0.07 0.01 0.38 -0.75 4.62 4.33 3kg6B1 PHE 1896 HB2 0.08 0.10 0.17 -0.04 3.15 3.46 3kg6B1 PHE 1896 HB3 0.11 0.01 -0.03 -0.04 3.06 3.11 3kg6B1 PHE 1896 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.20 3kg6B1 PHE 1896 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 3kg6B1 PHE 1896 HZ -0.06 -0.00 -0.14 -0.04 7.32 7.08 3kg6B1 GLN 1897 H 0.18 0.33 -0.60 -0.55 8.47 7.83 3kg6B1 GLN 1897 HA 0.24 0.04 0.34 -0.75 4.36 4.23 3kg6B1 GLN 1897 HB2 0.03 0.27 0.05 -0.04 2.15 2.46 3kg6B1 GLN 1897 HB3 0.16 -0.06 0.01 -0.04 2.02 2.09 3kg6B1 GLN 1897 HG2 -0.12 -0.05 0.00 -0.04 2.40 2.20 3kg6B1 GLN 1897 HG3 0.02 0.22 0.03 -0.04 2.39 2.61 3kg6B1 GLN 1897 HE21 -0.53 0.46 0.11 -0.04 6.97 6.97 3kg6B1 GLN 1897 HE22 -0.48 -0.10 -0.15 -0.04 7.69 6.92 3kg6B1 ILE 1898 H 0.17 0.40 -0.52 -0.55 8.25 7.75 3kg6B1 ILE 1898 HA 0.41 0.12 0.50 -0.75 4.18 4.46 3kg6B1 ILE 1898 HB 0.12 -0.04 -0.07 -0.04 1.89 1.85 3kg6B1 ILE 1898 HG12 0.13 0.40 -0.06 -0.04 1.49 1.92 3kg6B1 ILE 1898 HG13 0.14 -0.03 -0.49 -0.04 1.21 0.79 3kg6B1 ILE 1898 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 3kg6B1 ILE 1898 HD13 0.13 -0.07 -0.43 -0.04 0.88 0.47 3kg6B1 VAL 1899 H 0.17 0.41 -0.40 -0.55 8.24 7.86 3kg6B1 VAL 1899 HA 0.08 0.02 0.18 -0.75 4.13 3.66 3kg6B1 VAL 1899 HB 0.03 0.12 0.01 -0.04 2.12 2.25 3kg6B1 VAL 1899 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3kg6B1 VAL 1899 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.84 3kg6B1 SER 1900 H 0.10 0.24 -0.28 -0.55 8.46 7.97 3kg6B1 SER 1900 HA -0.14 0.02 0.35 -0.75 4.49 3.97 3kg6B1 SER 1900 HB2 -0.12 0.08 0.01 -0.04 3.95 3.87 3kg6B1 SER 1900 HB3 -0.32 0.06 -0.06 -0.04 3.93 3.57 3kg6B1 TYR 1901 H 0.18 0.29 -0.55 -0.55 8.29 7.66 3kg6B1 TYR 1901 HA 0.04 0.12 0.49 -0.75 4.56 4.45 3kg6B1 TYR 1901 HB2 0.08 0.16 0.03 -0.04 3.06 3.29 3kg6B1 TYR 1901 HB3 0.07 -0.06 0.13 -0.04 2.98 3.08 3kg6B1 TYR 1901 HD2 0.10 0.02 -0.00 -0.04 7.15 7.22 3kg6B1 TYR 1901 HE2 0.30 0.03 -0.04 -0.04 6.85 7.10 3kg6B1 ALA 1902 H 0.07 0.44 -0.55 -0.55 8.40 7.82 3kg6B1 ALA 1902 HA 0.10 0.18 0.53 -0.75 4.34 4.40 3kg6B1 ALA 1902 HB3 0.09 0.03 -0.27 -0.04 1.41 1.22 3kg6B1 ILE 1903 H -0.02 0.26 -0.11 -0.55 8.25 7.83 3kg6B1 ILE 1903 HA 0.01 0.21 0.97 -0.75 4.18 4.61 3kg6B1 ILE 1903 HB -0.05 -0.19 0.01 -0.04 1.89 1.61 3kg6B1 ILE 1903 HG12 -0.06 0.21 0.03 -0.04 1.49 1.64 3kg6B1 ILE 1903 HG13 -0.16 0.03 0.10 -0.04 1.21 1.14 3kg6B1 ILE 1903 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.79 3kg6B1 ILE 1903 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.52 3kg6B1 PRO 1904 HA -0.01 0.19 0.42 -0.51 4.44 4.53 3kg6B1 PRO 1904 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 3kg6B1 PRO 1904 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3kg6B1 PRO 1904 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 3kg6B1 PRO 1904 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 3kg6B1 PRO 1904 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 3kg6B1 PRO 1904 HD3 0.02 0.28 0.35 -0.04 3.65 4.26 3kg6B1 HIS 1905 H 0.07 0.04 -0.15 -0.55 8.41 7.83 3kg6B1 HIS 1905 HA -0.02 0.08 0.38 -0.75 4.63 4.32 3kg6B1 HIS 1905 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.27 3kg6B1 HIS 1905 HB3 -0.06 -0.04 0.03 -0.04 3.20 3.09 3kg6B1 HIS 1905 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 3kg6B1 HIS 1905 HE1 0.07 -0.00 -0.03 -0.04 7.75 7.74 3kg6B1 THR 1906 H -0.14 0.11 -0.35 -0.55 8.28 7.35 3kg6B1 THR 1906 HA -0.43 -0.09 0.26 -0.75 4.39 3.38 3kg6B1 THR 1906 HB -0.47 0.10 -0.08 -0.04 4.32 3.83 3kg6B1 THR 1906 HG23 -1.08 -0.05 -0.05 -0.04 1.22 -0.00 3kg6B1 GLU 1907 H 0.16 0.02 0.19 -0.55 8.60 8.43 3kg6B1 GLU 1907 HA -0.05 0.11 0.53 -0.75 4.29 4.13 3kg6B1 GLU 1907 HB2 0.05 -0.07 0.12 -0.04 2.09 2.15 3kg6B1 GLU 1907 HB3 -0.01 -0.10 0.11 -0.04 1.99 1.95 3kg6B1 GLU 1907 HG2 -0.09 0.08 0.14 -0.04 2.34 2.43 3kg6B1 GLU 1907 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 3kg6B1 THR 1908 H -0.03 0.11 0.19 -0.55 8.28 8.00 3kg6B1 THR 1908 HA -0.06 0.16 0.33 -0.75 4.39 4.07 3kg6B1 THR 1908 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 3kg6B1 THR 1908 HG23 -0.03 0.01 0.02 -0.04 1.22 1.17 3kg6B1 ASP 1909 H -0.02 -0.04 -0.18 -0.55 8.40 7.62 3kg6B1 ASP 1909 HA -0.04 0.20 0.57 -0.75 4.63 4.60 3kg6B1 ASP 1909 HB2 -0.02 0.05 0.09 -0.04 2.71 2.78 3kg6B1 ASP 1909 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 3kg6B1 LYS 1910 H 0.00 0.16 -0.40 -0.55 8.42 7.63 3kg6B1 LYS 1910 HA -0.10 0.17 0.68 -0.75 4.32 4.32 3kg6B1 LYS 1910 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 3kg6B1 LYS 1910 HB3 -0.45 0.03 -0.01 -0.04 1.79 1.31 3kg6B1 LYS 1910 HG2 -0.10 0.06 -0.03 -0.04 1.46 1.35 3kg6B1 LYS 1910 HG3 -0.05 -0.10 -0.12 -0.04 1.46 1.15 3kg6B1 LYS 1910 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 3kg6B1 LYS 1910 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.54 3kg6B1 LYS 1910 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.91 3kg6B1 LYS 1910 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3kg6B1 ILE 1911 H -0.20 0.18 0.23 -0.55 8.25 7.91 3kg6B1 ILE 1911 HA -0.10 0.18 0.84 -0.75 4.18 4.35 3kg6B1 ILE 1911 HB -0.05 0.13 0.17 -0.04 1.89 2.09 3kg6B1 ILE 1911 HG12 -0.13 0.13 -0.15 -0.04 1.49 1.30 3kg6B1 ILE 1911 HG13 -0.21 -0.07 -0.15 -0.04 1.21 0.74 3kg6B1 ILE 1911 HG23 -0.06 -0.05 -0.21 -0.04 0.93 0.57 3kg6B1 ILE 1911 HD13 -0.22 0.03 0.01 -0.04 0.88 0.65 3kg6B1 TYR 1912 H 0.13 0.21 0.06 -0.55 8.29 8.14 3kg6B1 TYR 1912 HA 0.03 0.30 0.85 -0.75 4.56 4.99 3kg6B1 TYR 1912 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 3kg6B1 TYR 1912 HB3 0.02 -0.01 -0.23 -0.04 2.98 2.73 3kg6B1 TYR 1912 HD2 -0.02 0.06 -0.29 -0.04 7.15 6.85 3kg6B1 TYR 1912 HE2 -0.01 0.16 -0.14 -0.04 6.85 6.82 3kg6B1 LEU 1913 H 0.09 0.69 0.24 -0.55 8.37 8.83 3kg6B1 LEU 1913 HA 0.16 0.15 0.86 -0.75 4.35 4.78 3kg6B1 LEU 1913 HB2 0.09 -0.02 0.01 -0.04 1.64 1.68 3kg6B1 LEU 1913 HB3 0.12 0.09 -0.11 -0.04 1.64 1.70 3kg6B1 LEU 1913 HG 0.16 -0.01 -0.01 -0.04 1.64 1.74 3kg6B1 LEU 1913 HD13 0.12 0.00 -0.14 -0.04 0.93 0.87 3kg6B1 LEU 1913 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.86 3kg6B1 PRO 1914 HA 0.06 0.21 0.62 -0.51 4.44 4.82 3kg6B1 PRO 1914 HB2 0.21 -0.06 0.00 -0.04 2.28 2.39 3kg6B1 PRO 1914 HB3 0.07 0.06 0.02 -0.04 2.02 2.14 3kg6B1 PRO 1914 HG2 0.45 -0.09 0.04 -0.04 2.03 2.38 3kg6B1 PRO 1914 HG3 0.05 0.10 0.02 -0.04 2.03 2.15 3kg6B1 PRO 1914 HD2 0.22 0.03 0.20 -0.04 3.68 4.09 3kg6B1 PRO 1914 HD3 0.20 0.26 0.24 -0.04 3.65 4.31 3kg6B1 VAL 1915 H 0.05 0.61 0.39 -0.55 8.24 8.73 3kg6B1 VAL 1915 HA 0.06 0.23 0.97 -0.75 4.13 4.63 3kg6B1 VAL 1915 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 3kg6B1 VAL 1915 HG13 0.05 0.04 -0.08 -0.04 0.97 0.94 3kg6B1 VAL 1915 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.70 3kg6B1 GLY 1916 H 0.04 0.30 0.30 -0.55 8.43 8.52 3kg6B1 GLY 1916 HA2 0.04 0.32 0.74 -0.51 4.01 4.59 3kg6B1 GLY 1916 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 3kg6B1 VAL 1917 H 0.06 0.60 0.26 -0.55 8.24 8.61 3kg6B1 VAL 1917 HA 0.04 0.23 0.75 -0.75 4.13 4.39 3kg6B1 VAL 1917 HB 0.11 -0.06 -0.04 -0.04 2.12 2.09 3kg6B1 VAL 1917 HG13 0.11 -0.02 -0.25 -0.04 0.97 0.77 3kg6B1 VAL 1917 HG23 0.09 -0.01 -0.26 -0.04 0.95 0.73 3kg6B1 GLU 1918 H 0.05 0.47 0.26 -0.55 8.60 8.82 3kg6B1 GLU 1918 HA 0.06 0.01 0.70 -0.75 4.29 4.31 3kg6B1 GLU 1918 HB2 0.04 0.06 -0.01 -0.04 2.09 2.14 3kg6B1 GLU 1918 HB3 0.05 -0.05 0.00 -0.04 1.99 1.96 3kg6B1 GLU 1918 HG2 0.03 -0.02 0.02 -0.04 2.34 2.34 3kg6B1 GLU 1918 HG3 0.03 0.14 0.05 -0.04 2.34 2.52 3kg6B1 LYS 1919 H 0.08 0.53 0.26 -0.55 8.42 8.73 3kg6B1 LYS 1919 HA 0.12 0.27 0.80 -0.75 4.32 4.76 3kg6B1 LYS 1919 HB2 0.07 -0.11 0.02 -0.04 1.87 1.81 3kg6B1 LYS 1919 HB3 0.06 0.02 -0.07 -0.04 1.79 1.76 3kg6B1 LYS 1919 HG2 0.13 0.03 -0.02 -0.04 1.46 1.56 3kg6B1 LYS 1919 HG3 0.12 0.12 -0.19 -0.04 1.46 1.47 3kg6B1 LYS 1919 HD2 0.09 -0.06 -0.09 -0.04 1.69 1.59 3kg6B1 LYS 1919 HD3 0.11 0.01 -0.08 -0.04 1.68 1.67 3kg6B1 LYS 1919 HE2 0.28 0.03 -0.07 -0.04 2.99 3.18 3kg6B1 LYS 1919 HE3 0.13 0.01 -0.07 -0.04 2.99 3.02 3kg6B1 PHE 1920 H 0.13 0.76 0.30 -0.55 8.34 8.98 3kg6B1 PHE 1920 HA -0.02 0.18 1.04 -0.75 4.62 5.07 3kg6B1 PHE 1920 HB2 0.05 -0.03 -0.05 -0.04 3.15 3.07 3kg6B1 PHE 1920 HB3 0.02 0.06 0.13 -0.04 3.06 3.22 3kg6B1 PHE 1920 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.19 3kg6B1 PHE 1920 HE2 -0.04 0.00 -0.17 -0.04 7.38 7.13 3kg6B1 PHE 1920 HZ -0.05 -0.01 -0.19 -0.04 7.32 7.04 3kg6B1 LYS 1921 H -0.28 0.80 0.37 -0.55 8.42 8.75 3kg6B1 LYS 1921 HA -0.60 0.25 1.03 -0.75 4.32 4.25 3kg6B1 LYS 1921 HB2 -0.43 -0.09 0.09 -0.04 1.87 1.40 3kg6B1 LYS 1921 HB3 -0.63 0.09 0.01 -0.04 1.79 1.22 3kg6B1 LYS 1921 HG2 -0.24 0.09 -0.07 -0.04 1.46 1.20 3kg6B1 LYS 1921 HG3 -0.13 -0.11 -0.28 -0.04 1.46 0.90 3kg6B1 LYS 1921 HD2 0.09 -0.05 -0.07 -0.04 1.69 1.62 3kg6B1 LYS 1921 HD3 -0.03 0.06 -0.10 -0.04 1.68 1.57 3kg6B1 LYS 1921 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.83 3kg6B1 LYS 1921 HE3 0.04 -0.05 -0.12 -0.04 2.99 2.82 3kg6B1 LEU 1922 H -0.60 0.33 0.20 -0.55 8.37 7.75 3kg6B1 LEU 1922 HA -0.40 0.13 1.07 -0.75 4.35 4.40 3kg6B1 LEU 1922 HB2 -0.15 0.10 0.08 -0.04 1.64 1.64 3kg6B1 LEU 1922 HB3 -0.34 -0.08 -0.03 -0.04 1.64 1.15 3kg6B1 LEU 1922 HG -0.29 -0.02 0.09 -0.04 1.64 1.38 3kg6B1 LEU 1922 HD13 -0.08 0.05 -0.18 -0.04 0.93 0.68 3kg6B1 LEU 1922 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.62 3kg6B1 TYR 1923 H -0.06 0.87 0.41 -0.55 8.29 8.95 3kg6B1 TYR 1923 HA -0.06 0.15 0.74 -0.75 4.56 4.64 3kg6B1 TYR 1923 HB2 -0.01 0.08 0.17 -0.04 3.06 3.25 3kg6B1 TYR 1923 HB3 -0.02 -0.04 0.09 -0.04 2.98 2.96 3kg6B1 TYR 1923 HD2 -0.02 0.03 -0.24 -0.04 7.15 6.88 3kg6B1 TYR 1923 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.64 3kg6B1 ARG 1924 H 0.06 0.16 0.21 -0.55 8.46 8.34 3kg6B1 ARG 1924 HA 0.03 0.23 0.88 -0.75 4.34 4.72 3kg6B1 ARG 1924 HB2 0.04 0.05 0.03 -0.04 1.90 1.98 3kg6B1 ARG 1924 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 3kg6B1 ARG 1924 HG2 0.00 -0.11 -0.19 -0.04 1.67 1.34 3kg6B1 ARG 1924 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 3kg6B1 ARG 1924 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 3kg6B1 ARG 1924 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.11 3kg6B1 GLN 1925 H -0.00 0.11 0.10 -0.55 8.47 8.13 3kg6B1 GLN 1925 HA -0.02 0.14 0.20 -0.75 4.36 3.93 3kg6B1 GLN 1925 HB2 -0.01 0.00 0.10 -0.04 2.15 2.21 3kg6B1 GLN 1925 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.03 3kg6B1 GLN 1925 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.34 3kg6B1 GLN 1925 HG3 0.00 0.09 -0.04 -0.04 2.39 2.40 3kg6B1 GLN 1925 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 3kg6B1 GLN 1925 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3kg6B1 THR 1926 H -0.01 -0.02 -0.08 -0.55 8.28 7.61 3kg6B1 THR 1926 HA -0.02 0.41 0.93 -0.75 4.39 4.96 3kg6B1 THR 1926 HB -0.01 0.14 -0.11 -0.04 4.32 4.30 3kg6B1 THR 1926 HG23 -0.02 -0.04 0.02 -0.04 1.22 1.14 3kg6B1 ILE 1927 H -0.03 0.29 -0.21 -0.55 8.25 7.75 3kg6B1 ILE 1927 HA -0.05 0.00 0.45 -0.75 4.18 3.82 3kg6B1 ILE 1927 HB -0.01 -0.05 -0.12 -0.04 1.89 1.67 3kg6B1 ILE 1927 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.29 3kg6B1 ILE 1927 HG13 0.02 -0.06 -0.14 -0.04 1.21 0.99 3kg6B1 ILE 1927 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 3kg6B1 ILE 1927 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 3kg6B1 SER 1928 H -0.11 -0.08 0.17 -0.55 8.46 7.90 3kg6B1 SER 1928 HA -0.45 0.18 0.86 -0.75 4.49 4.33 3kg6B1 SER 1928 HB2 -0.49 -0.02 0.02 -0.04 3.95 3.42 3kg6B1 SER 1928 HB3 -0.41 0.12 -0.14 -0.04 3.93 3.46 3kg6B1 GLN 1929 H -0.07 -0.01 0.14 -0.55 8.47 7.98 3kg6B1 GLN 1929 HA -0.05 0.23 0.97 -0.75 4.36 4.76 3kg6B1 GLN 1929 HB2 -0.01 -0.06 0.22 -0.04 2.15 2.25 3kg6B1 GLN 1929 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3kg6B1 GLN 1929 HG2 -0.03 0.08 -0.02 -0.04 2.40 2.40 3kg6B1 GLN 1929 HG3 -0.06 -0.09 -0.20 -0.04 2.39 2.00 3kg6B1 GLN 1929 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 3kg6B1 GLN 1929 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3kg6B1 VAL 1930 H -0.05 0.26 0.13 -0.55 8.24 8.03 3kg6B1 VAL 1930 HA 0.11 0.24 1.09 -0.75 4.13 4.82 3kg6B1 VAL 1930 HB 0.10 0.07 0.07 -0.04 2.12 2.32 3kg6B1 VAL 1930 HG13 0.04 -0.04 -0.38 -0.04 0.97 0.55 3kg6B1 VAL 1930 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 3kg6B1 TRP 1931 H 0.33 0.62 0.35 -0.55 7.97 8.73 3kg6B1 TRP 1931 HA 0.05 0.20 1.04 -0.75 4.62 5.15 3kg6B1 TRP 1931 HB2 0.01 -0.03 0.09 -0.04 3.23 3.26 3kg6B1 TRP 1931 HB3 0.03 0.05 -0.02 -0.04 3.23 3.25 3kg6B1 TRP 1931 HD1 0.01 -0.04 -0.30 -0.04 7.22 6.86 3kg6B1 TRP 1931 HE1 0.02 -0.03 -0.08 -0.04 10.20 10.07 3kg6B1 TRP 1931 HE3 0.11 0.03 -0.19 -0.04 7.59 7.49 3kg6B1 TRP 1931 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.42 3kg6B1 TRP 1931 HZ3 0.27 0.04 -0.12 -0.04 7.13 7.28 3kg6B1 TRP 1931 HH2 0.14 0.02 -0.04 -0.04 7.19 7.26 3kg6B1 ALA 1932 H 0.17 0.81 0.38 -0.55 8.40 9.21 3kg6B1 ALA 1932 HA 0.16 0.29 1.10 -0.75 4.34 5.13 3kg6B1 ALA 1932 HB3 0.10 -0.01 0.04 -0.04 1.41 1.50 3kg6B1 ILE 1933 H 0.15 0.68 0.41 -0.55 8.25 8.94 3kg6B1 ILE 1933 HA 0.10 0.37 1.14 -0.75 4.18 5.03 3kg6B1 ILE 1933 HB 0.11 -0.12 0.14 -0.04 1.89 1.97 3kg6B1 ILE 1933 HG12 -0.25 0.07 -0.06 -0.04 1.49 1.21 3kg6B1 ILE 1933 HG13 0.01 -0.06 -0.47 -0.04 1.21 0.65 3kg6B1 ILE 1933 HG23 -0.20 0.01 -0.14 -0.04 0.93 0.56 3kg6B1 ILE 1933 HD13 -0.46 -0.02 -0.13 -0.04 0.88 0.22 3kg6B1 ALA 1934 H 0.14 0.69 0.33 -0.55 8.40 9.02 3kg6B1 ALA 1934 HA 0.08 0.33 1.11 -0.75 4.34 5.11 3kg6B1 ALA 1934 HB3 0.10 -0.00 -0.09 -0.04 1.41 1.37 3kg6B1 GLU 1935 H 0.07 0.59 0.33 -0.55 8.60 9.05 3kg6B1 GLU 1935 HA 0.13 0.29 1.06 -0.75 4.29 5.02 3kg6B1 GLU 1935 HB2 0.17 -0.11 0.07 -0.04 2.09 2.18 3kg6B1 GLU 1935 HB3 0.14 0.11 0.02 -0.04 1.99 2.21 3kg6B1 GLU 1935 HG2 0.25 0.09 0.02 -0.04 2.34 2.65 3kg6B1 GLU 1935 HG3 0.27 -0.07 -0.39 -0.04 2.34 2.11 3kg6B1 ILE 1936 H 0.07 0.61 0.35 -0.55 8.25 8.73 3kg6B1 ILE 1936 HA 0.03 0.08 0.64 -0.75 4.18 4.17 3kg6B1 ILE 1936 HB 0.04 0.19 0.20 -0.04 1.89 2.27 3kg6B1 ILE 1936 HG12 0.02 0.19 -0.03 -0.04 1.49 1.62 3kg6B1 ILE 1936 HG13 0.01 -0.00 0.19 -0.04 1.21 1.36 3kg6B1 ILE 1936 HG23 0.04 -0.01 0.12 -0.04 0.93 1.04 3kg6B1 ILE 1936 HD13 0.01 -0.04 0.10 -0.04 0.88 0.91 3kg6B1 ARG 1937 H 0.01 0.63 0.37 -0.55 8.46 8.92 3kg6B1 ARG 1937 HA 0.03 0.13 0.81 -0.75 4.34 4.56 3kg6B1 ARG 1937 HB2 0.01 0.08 -0.09 -0.04 1.90 1.85 3kg6B1 ARG 1937 HB3 0.02 -0.12 0.09 -0.04 1.80 1.74 3kg6B1 ARG 1937 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 3kg6B1 ARG 1937 HG3 0.01 0.03 -0.21 -0.04 1.67 1.46 3kg6B1 ARG 1937 HD2 -0.00 -0.08 -0.30 -0.04 3.22 2.79 3kg6B1 ARG 1937 HD3 0.00 0.04 -0.17 -0.04 3.22 3.06 3kg6B1 GLN 1938 H 0.02 0.09 0.11 -0.55 8.47 8.14 3kg6B1 GLN 1938 HA 0.01 0.12 0.31 -0.75 4.36 4.04 3kg6B1 GLN 1938 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 3kg6B1 GLN 1938 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3kg6B1 GLN 1938 HG2 0.01 -0.06 0.11 -0.04 2.40 2.43 3kg6B1 GLN 1938 HG3 0.01 0.01 -0.06 -0.04 2.39 2.30 3kg6B1 GLN 1938 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 3kg6B1 GLN 1938 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3kg6B1 THR 1939 H 0.00 -0.04 -0.21 -0.55 8.28 7.48 3kg6B1 THR 1939 HA -0.01 0.03 0.54 -0.75 4.39 4.20 3kg6B1 THR 1939 HB -0.00 -0.02 -0.07 -0.04 4.32 4.19 3kg6B1 THR 1939 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 3kg6B1 ASN 1940 H -0.03 0.07 0.15 -0.55 8.53 8.17 3kg6B1 ASN 1940 HA -0.06 0.04 0.42 -0.75 4.76 4.40 3kg6B1 ASN 1940 HB2 -0.07 -0.02 0.15 -0.04 2.88 2.89 3kg6B1 ASN 1940 HB3 -0.15 0.03 -0.01 -0.04 2.79 2.63 3kg6B1 ASN 1940 HD21 -0.10 0.01 0.04 -0.04 7.03 6.93 3kg6B1 ASN 1940 HD22 -0.11 -0.00 0.04 -0.04 7.74 7.63 3kg6B1 LEU 1941 H -0.05 0.10 0.20 -0.55 8.37 8.07 3kg6B1 LEU 1941 HA -0.03 -0.01 0.31 -0.75 4.35 3.86 3kg6B1 LEU 1941 HB2 0.02 0.16 -0.02 -0.04 1.64 1.75 3kg6B1 LEU 1941 HB3 0.05 0.05 0.24 -0.04 1.64 1.94 3kg6B1 LEU 1941 HG -0.03 -0.12 -0.11 -0.04 1.64 1.34 3kg6B1 LEU 1941 HD13 0.13 0.03 -0.03 -0.04 0.93 1.02 3kg6B1 LEU 1941 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.89 3kg6B1 THR 1942 H -0.02 0.31 -0.13 -0.55 8.28 7.89 3kg6B1 THR 1942 HA -0.02 0.40 0.91 -0.75 4.39 4.93 3kg6B1 THR 1942 HB -0.00 -0.07 -0.11 -0.04 4.32 4.09 3kg6B1 THR 1942 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.87 3kg6B1 ALA 1943 H -0.04 0.41 0.21 -0.55 8.40 8.44 3kg6B1 ALA 1943 HA -0.00 0.14 0.87 -0.75 4.34 4.60 3kg6B1 ALA 1943 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.24 3kg6B1 ASN 1944 H 0.00 0.66 0.34 -0.55 8.53 8.99 3kg6B1 ASN 1944 HA -0.10 0.09 1.09 -0.75 4.76 5.09 3kg6B1 ASN 1944 HB2 0.01 0.05 0.15 -0.04 2.88 3.05 3kg6B1 ASN 1944 HB3 -0.27 0.05 0.08 -0.04 2.79 2.60 3kg6B1 ASN 1944 HD21 0.05 -0.02 0.01 -0.04 7.03 7.02 3kg6B1 ASN 1944 HD22 0.10 0.05 -0.00 -0.04 7.74 7.84 3kg6B1 ILE 1945 H -0.24 0.76 0.41 -0.55 8.25 8.64 3kg6B1 ILE 1945 HA -0.04 0.43 1.11 -0.75 4.18 4.93 3kg6B1 ILE 1945 HB 0.02 -0.09 0.06 -0.04 1.89 1.84 3kg6B1 ILE 1945 HG12 0.02 0.08 -0.10 -0.04 1.49 1.44 3kg6B1 ILE 1945 HG13 -0.07 -0.08 -0.60 -0.04 1.21 0.42 3kg6B1 ILE 1945 HG23 0.13 -0.01 -0.22 -0.04 0.93 0.79 3kg6B1 ILE 1945 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.55 3kg6B1 PHE 1946 H 0.14 0.65 0.39 -0.55 8.34 8.97 3kg6B1 PHE 1946 HA 0.08 0.29 1.09 -0.75 4.62 5.33 3kg6B1 PHE 1946 HB2 -0.03 -0.03 0.10 -0.04 3.15 3.15 3kg6B1 PHE 1946 HB3 0.02 -0.01 0.01 -0.04 3.06 3.05 3kg6B1 PHE 1946 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 3kg6B1 PHE 1946 HE2 0.06 0.00 -0.09 -0.04 7.38 7.31 3kg6B1 PHE 1946 HZ 0.05 -0.00 -0.08 -0.04 7.32 7.25 3kg6B1 LEU 1947 H 0.22 0.61 0.37 -0.55 8.37 9.02 3kg6B1 LEU 1947 HA 0.16 0.37 0.99 -0.75 4.35 5.11 3kg6B1 LEU 1947 HB2 0.13 -0.07 0.21 -0.04 1.64 1.87 3kg6B1 LEU 1947 HB3 0.11 -0.02 0.00 -0.04 1.64 1.69 3kg6B1 LEU 1947 HG 0.10 0.05 -0.07 -0.04 1.64 1.68 3kg6B1 LEU 1947 HD13 0.13 0.03 -0.27 -0.04 0.93 0.78 3kg6B1 LEU 1947 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.76 3kg6B1 VAL 1948 H 0.17 0.67 0.33 -0.55 8.24 8.86 3kg6B1 VAL 1948 HA 0.09 0.23 1.02 -0.75 4.13 4.72 3kg6B1 VAL 1948 HB 0.01 -0.17 -0.14 -0.04 2.12 1.78 3kg6B1 VAL 1948 HG13 -0.00 -0.01 -0.37 -0.04 0.97 0.54 3kg6B1 VAL 1948 HG23 0.07 0.06 -0.06 -0.04 0.95 0.97 3kg6B1 ASP 1949 H 0.05 0.24 0.19 -0.55 8.40 8.33 3kg6B1 ASP 1949 HA 0.14 0.31 0.90 -0.75 4.63 5.23 3kg6B1 ASP 1949 HB2 0.06 -0.06 0.30 -0.04 2.71 2.96 3kg6B1 ASP 1949 HB3 0.05 0.12 0.15 -0.04 2.70 2.98 3kg6B1 ASN 1950 H 0.09 0.19 0.20 -0.55 8.53 8.47 3kg6B1 ASN 1950 HA 0.06 0.18 0.49 -0.75 4.76 4.73 3kg6B1 ASN 1950 HB2 0.05 -0.02 0.12 -0.04 2.88 2.98 3kg6B1 ASN 1950 HB3 0.05 0.06 0.06 -0.04 2.79 2.91 3kg6B1 ASN 1950 HD21 0.10 0.04 0.03 -0.04 7.03 7.16 3kg6B1 ASN 1950 HD22 0.07 -0.00 0.05 -0.04 7.74 7.81 3kg6B1 GLN 1951 H 0.00 0.01 -0.05 -0.55 8.47 7.89 3kg6B1 GLN 1951 HA -0.05 0.21 0.70 -0.75 4.36 4.46 3kg6B1 GLN 1951 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.10 3kg6B1 GLN 1951 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 3kg6B1 GLN 1951 HG2 -0.03 0.06 0.02 -0.04 2.40 2.41 3kg6B1 GLN 1951 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.25 3kg6B1 GLN 1951 HE21 -0.01 0.03 0.00 -0.04 6.97 6.94 3kg6B1 GLN 1951 HE22 -0.02 0.01 0.00 -0.04 7.69 7.65 3kg6B1 GLY 1952 H -0.03 0.08 -0.49 -0.55 8.43 7.43 3kg6B1 GLY 1952 HA2 -0.07 0.10 0.22 -0.51 4.01 3.75 3kg6B1 GLY 1952 HA3 -0.08 0.25 0.59 -0.51 4.01 4.26 3kg6B1 THR 1953 H -0.02 -0.10 -0.09 -0.55 8.28 7.53 3kg6B1 THR 1953 HA -0.04 0.31 0.67 -0.75 4.39 4.57 3kg6B1 THR 1953 HB -0.00 -0.14 0.08 -0.04 4.32 4.22 3kg6B1 THR 1953 HG23 -0.02 0.06 -0.17 -0.04 1.22 1.05 3kg6B1 VAL 1954 H -0.05 0.74 0.28 -0.55 8.24 8.65 3kg6B1 VAL 1954 HA 0.07 0.02 0.42 -0.75 4.13 3.89 3kg6B1 VAL 1954 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 3kg6B1 VAL 1954 HG13 0.32 -0.00 -0.24 -0.04 0.97 1.00 3kg6B1 VAL 1954 HG23 -0.12 0.02 -0.14 -0.04 0.95 0.67 3kg6B1 LEU 1955 H 0.14 0.71 0.56 -0.55 8.37 9.23 3kg6B1 LEU 1955 HA 0.17 0.09 0.88 -0.75 4.35 4.74 3kg6B1 LEU 1955 HB2 0.09 0.06 0.07 -0.04 1.64 1.81 3kg6B1 LEU 1955 HB3 0.07 -0.07 0.05 -0.04 1.64 1.65 3kg6B1 LEU 1955 HG 0.07 0.19 -0.01 -0.04 1.64 1.85 3kg6B1 LEU 1955 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.72 3kg6B1 LEU 1955 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3kg6B1 VAL 1956 H 0.16 0.40 0.39 -0.55 8.24 8.65 3kg6B1 VAL 1956 HA -0.04 0.27 1.13 -0.75 4.13 4.73 3kg6B1 VAL 1956 HB 0.12 -0.12 0.12 -0.04 2.12 2.21 3kg6B1 VAL 1956 HG13 0.13 0.03 -0.16 -0.04 0.97 0.93 3kg6B1 VAL 1956 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 3kg6B1 GLU 1957 H -0.09 0.81 0.31 -0.55 8.60 9.09 3kg6B1 GLU 1957 HA 0.05 0.18 1.04 -0.75 4.29 4.80 3kg6B1 GLU 1957 HB2 0.48 -0.02 -0.07 -0.04 2.09 2.44 3kg6B1 GLU 1957 HB3 0.14 -0.02 0.13 -0.04 1.99 2.20 3kg6B1 GLU 1957 HG2 0.01 0.00 -0.23 -0.04 2.34 2.08 3kg6B1 GLU 1957 HG3 0.33 0.01 -0.02 -0.04 2.34 2.62 3kg6B1 LEU 1958 H -0.20 0.77 0.32 -0.55 8.37 8.72 3kg6B1 LEU 1958 HA 0.11 0.28 1.18 -0.75 4.35 5.17 3kg6B1 LEU 1958 HB2 0.22 -0.04 -0.08 -0.04 1.64 1.69 3kg6B1 LEU 1958 HB3 0.04 -0.07 0.19 -0.04 1.64 1.77 3kg6B1 LEU 1958 HG 0.22 0.10 0.06 -0.04 1.64 1.98 3kg6B1 LEU 1958 HD13 0.34 -0.01 -0.10 -0.04 0.93 1.12 3kg6B1 LEU 1958 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 3kg6B1 GLU 1959 H 0.04 0.94 0.38 -0.55 8.60 9.42 3kg6B1 GLU 1959 HA -0.06 0.06 0.86 -0.75 4.29 4.40 3kg6B1 GLU 1959 HB2 0.02 0.02 0.01 -0.04 2.09 2.10 3kg6B1 GLU 1959 HB3 0.04 -0.07 0.16 -0.04 1.99 2.08 3kg6B1 GLU 1959 HG2 0.03 -0.00 -0.08 -0.04 2.34 2.24 3kg6B1 GLU 1959 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 3kg6B1 GLY 1960 H -0.02 0.17 0.15 -0.55 8.43 8.18 3kg6B1 GLY 1960 HA2 -0.01 0.04 0.24 -0.51 4.01 3.78 3kg6B1 GLY 1960 HA3 0.01 -0.02 0.27 -0.51 4.01 3.77 3kg6B1 LEU 1961 H -0.05 0.68 0.21 -0.55 8.37 8.67 3kg6B1 LEU 1961 HA -0.04 0.22 0.88 -0.75 4.35 4.66 3kg6B1 LEU 1961 HB2 -0.18 -0.07 0.03 -0.04 1.64 1.38 3kg6B1 LEU 1961 HB3 -0.16 0.03 0.16 -0.04 1.64 1.63 3kg6B1 LEU 1961 HG -0.20 0.06 -0.32 -0.04 1.64 1.14 3kg6B1 LEU 1961 HD13 -0.27 0.03 -0.03 -0.04 0.93 0.61 3kg6B1 LEU 1961 HD23 -0.72 -0.02 -0.09 -0.04 0.89 0.02 3kg6B1 ARG 1962 H -0.01 0.58 0.35 -0.55 8.46 8.83 3kg6B1 ARG 1962 HA -0.01 0.28 0.86 -0.75 4.34 4.72 3kg6B1 ARG 1962 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 3kg6B1 ARG 1962 HB3 0.02 -0.12 0.08 -0.04 1.80 1.74 3kg6B1 ARG 1962 HG2 0.02 0.04 -0.11 -0.04 1.67 1.58 3kg6B1 ARG 1962 HG3 0.01 0.10 -0.04 -0.04 1.67 1.69 3kg6B1 ARG 1962 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 3kg6B1 ARG 1962 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 3kg6B1 VAL 1963 H 0.03 0.58 0.31 -0.55 8.24 8.60 3kg6B1 VAL 1963 HA 0.06 0.06 0.84 -0.75 4.13 4.35 3kg6B1 VAL 1963 HB 0.07 -0.02 -0.09 -0.04 2.12 2.04 3kg6B1 VAL 1963 HG13 0.15 -0.02 -0.51 -0.04 0.97 0.55 3kg6B1 VAL 1963 HG23 -0.03 0.04 -0.32 -0.04 0.95 0.60 3kg6B1 LYS 1964 H 0.11 0.86 0.21 -0.55 8.42 9.04 3kg6B1 LYS 1964 HA 0.13 0.12 0.91 -0.75 4.32 4.73 3kg6B1 LYS 1964 HB2 0.06 -0.05 -0.14 -0.04 1.87 1.70 3kg6B1 LYS 1964 HB3 0.05 0.06 -0.04 -0.04 1.79 1.83 3kg6B1 LYS 1964 HG2 0.04 -0.12 0.14 -0.04 1.46 1.49 3kg6B1 LYS 1964 HG3 0.05 -0.02 0.04 -0.04 1.46 1.48 3kg6B1 LYS 1964 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3kg6B1 LYS 1964 HD3 0.03 0.07 -0.04 -0.04 1.68 1.70 3kg6B1 LYS 1964 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 3kg6B1 LYS 1964 HE3 0.02 -0.05 0.01 -0.04 2.99 2.94 3kg6B1 VAL 1965 H 0.02 0.08 0.15 -0.55 8.24 7.94 3kg6B1 VAL 1965 HA -0.37 0.40 0.72 -0.75 4.13 4.13 3kg6B1 VAL 1965 HB -0.08 -0.04 0.06 -0.04 2.12 2.01 3kg6B1 VAL 1965 HG13 -0.27 0.01 -0.01 -0.04 0.97 0.66 3kg6B1 VAL 1965 HG23 -0.14 -0.01 0.03 -0.04 0.95 0.78 3kg6B1 THR 1966 H -0.11 0.51 0.30 -0.55 8.28 8.43 3kg6B1 THR 1966 HA 0.02 0.14 0.89 -0.75 4.39 4.69 3kg6B1 THR 1966 HB 0.10 0.00 -0.04 -0.04 4.32 4.34 3kg6B1 THR 1966 HG23 0.13 -0.01 -0.05 -0.04 1.22 1.25 3kg6B1 GLU 1967 H 0.02 0.12 0.03 -0.55 8.60 8.22 3kg6B1 GLU 1967 HA -0.03 0.27 0.68 -0.75 4.29 4.45 3kg6B1 GLU 1967 HB2 -0.06 0.00 0.01 -0.04 2.09 2.00 3kg6B1 GLU 1967 HB3 -0.11 0.03 0.05 -0.04 1.99 1.92 3kg6B1 GLU 1967 HG2 -0.04 0.18 -0.23 -0.04 2.34 2.21 3kg6B1 GLU 1967 HG3 -0.04 -0.04 -0.39 -0.04 2.34 1.83