============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 3 0.900 45.247 94.216 22.302 -99.200 -91.000 HIS 19 0.900 56.170 87.486 13.468 -99.200 -91.000 PHE 21 1.000 50.260 88.361 17.015 -99.200 -91.000 TYR 24 0.840 39.619 81.803 20.612 -99.200 -91.000 TYR 32 0.840 35.608 97.406 24.160 -99.200 -91.000 HIS 35 0.900 27.914 99.749 26.597 -99.200 -91.000 HIS 36 0.900 30.304 100.159 16.752 -99.200 -91.000 PHE 39 1.000 21.255 100.282 9.582 -99.200 -91.000 PHE 44 1.000 36.587 94.157 16.451 -99.200 -91.000 TYR 49 0.840 38.122 95.514 11.727 -99.200 -91.000 PHE 61 1.000 57.752 96.836 13.399 -99.200 -91.000 PHE 94 1.000 60.520 91.117 6.107 -99.200 -91.000 TYR 100 0.840 56.777 92.370 9.984 -99.200 -91.000 PHE 102 1.000 46.646 95.966 9.501 -99.200 -91.000 PHE 105 1.000 42.484 86.493 6.477 -99.200 -91.000 TRP 111 1.040 39.814 80.992 7.783 -99.200 -91.000 TRP6 111 1.020 39.912 81.702 10.036 -99.200 -91.000 HIS 114 0.900 35.321 90.297 9.063 -99.200 -91.000 TYR 120 0.840 55.263 102.986 7.342 -99.200 -91.000 TYR 136 0.840 42.114 123.486 14.579 -99.200 -91.000 HIS 149 0.900 27.177 112.605 18.268 -99.200 -91.000 TYR 150 0.840 26.447 109.932 21.881 -99.200 -91.000 TYR 153 0.840 26.158 108.922 14.997 -99.200 -91.000 TYR 160 0.840 27.986 105.230 18.301 -99.200 -91.000 PHE 164 1.000 32.070 101.691 21.120 -99.200 -91.000 TRP 171 1.040 32.007 124.149 21.166 -99.200 -91.000 TRP6 171 1.020 33.278 123.039 22.819 -99.200 -91.000 PHE 183 1.000 40.340 109.480 28.942 -99.200 -91.000 TYR 194 0.840 41.768 97.636 24.768 -99.200 -91.000 HIS 197 0.900 38.484 100.762 25.216 -99.200 -91.000 PHE 205 1.000 37.892 106.700 13.465 -99.200 -91.000 TYR 210 0.840 28.175 116.440 14.406 -99.200 -91.000 TYR 219 0.840 28.158 109.948 4.893 -99.200 -91.000 PHE 227 1.000 45.965 104.643 14.963 -99.200 -91.000 TYR 230 0.840 52.823 111.361 16.694 -99.200 -91.000 TRP 238 1.040 40.699 119.751 24.694 -99.200 -91.000 TRP6 238 1.020 38.765 121.109 24.724 -99.200 -91.000 PHE 253 1.000 45.970 116.741 13.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kg6A1 ASN 1685 HA -0.01 -0.03 0.14 -0.75 4.76 4.11 3kg6A1 ASN 1685 HB2 0.00 -0.03 0.04 -0.04 2.88 2.85 3kg6A1 ASN 1685 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.69 3kg6A1 ASN 1685 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 3kg6A1 ASN 1685 HD22 0.01 -0.02 -0.19 -0.04 7.74 7.50 3kg6A1 ALA 1686 H 0.02 0.14 0.05 -0.55 8.40 8.06 3kg6A1 ALA 1686 HA 0.03 0.07 0.44 -0.75 4.34 4.12 3kg6A1 ALA 1686 HB3 0.05 -0.00 -0.07 -0.04 1.41 1.35 3kg6A1 HIS 1687 H 0.07 0.12 0.10 -0.55 8.41 8.16 3kg6A1 HIS 1687 HA -0.15 0.22 0.50 -0.75 4.63 4.44 3kg6A1 HIS 1687 HB2 -0.13 0.13 0.14 -0.04 3.26 3.36 3kg6A1 HIS 1687 HB3 -0.13 -0.10 0.14 -0.04 3.20 3.06 3kg6A1 HIS 1687 HD2 -0.19 0.19 0.10 -0.04 6.97 7.03 3kg6A1 HIS 1687 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 3kg6A1 PRO 1688 HA -0.05 0.14 0.26 -0.51 4.44 4.27 3kg6A1 PRO 1688 HB2 -0.10 -0.04 0.00 -0.04 2.28 2.10 3kg6A1 PRO 1688 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 3kg6A1 PRO 1688 HG2 -0.50 -0.02 0.07 -0.04 2.03 1.54 3kg6A1 PRO 1688 HG3 -0.24 0.12 0.10 -0.04 2.03 1.97 3kg6A1 PRO 1688 HD2 -1.49 0.03 0.17 -0.04 3.68 2.35 3kg6A1 PRO 1688 HD3 -0.61 0.26 0.28 -0.04 3.65 3.54 3kg6A1 LEU 1689 H 0.01 0.01 -0.19 -0.55 8.37 7.65 3kg6A1 LEU 1689 HA 0.13 0.24 0.75 -0.75 4.35 4.72 3kg6A1 LEU 1689 HB2 0.38 -0.04 -0.02 -0.04 1.64 1.92 3kg6A1 LEU 1689 HB3 0.29 0.05 -0.04 -0.04 1.64 1.90 3kg6A1 LEU 1689 HG 0.33 -0.05 -0.06 -0.04 1.64 1.82 3kg6A1 LEU 1689 HD13 0.27 -0.01 -0.01 -0.04 0.93 1.13 3kg6A1 LEU 1689 HD23 0.26 0.02 -0.16 -0.04 0.89 0.97 3kg6A1 LEU 1690 H 0.57 -0.06 -0.14 -0.55 8.37 8.19 3kg6A1 LEU 1690 HA -0.07 0.05 0.43 -0.75 4.35 4.01 3kg6A1 LEU 1690 HB2 -0.44 -0.07 0.06 -0.04 1.64 1.15 3kg6A1 LEU 1690 HB3 -0.18 -0.03 0.07 -0.04 1.64 1.45 3kg6A1 LEU 1690 HG -0.63 0.13 -0.25 -0.04 1.64 0.85 3kg6A1 LEU 1690 HD13 -0.63 0.02 -0.03 -0.04 0.93 0.24 3kg6A1 LEU 1690 HD23 -0.82 -0.02 -0.17 -0.04 0.89 -0.17 3kg6A1 GLY 1691 H 0.08 0.36 -0.13 -0.55 8.43 8.19 3kg6A1 GLY 1691 HA2 0.07 0.05 0.20 -0.51 4.01 3.81 3kg6A1 GLY 1691 HA3 0.06 0.19 0.11 -0.51 4.01 3.86 3kg6A1 GLU 1692 H 0.11 0.24 0.19 -0.55 8.60 8.60 3kg6A1 GLU 1692 HA 0.14 0.02 0.55 -0.75 4.29 4.25 3kg6A1 GLU 1692 HB2 0.10 0.04 0.10 -0.04 2.09 2.29 3kg6A1 GLU 1692 HB3 0.08 0.04 0.12 -0.04 1.99 2.18 3kg6A1 GLU 1692 HG2 0.07 -0.03 0.05 -0.04 2.34 2.39 3kg6A1 GLU 1692 HG3 0.10 0.00 0.11 -0.04 2.34 2.51 3kg6A1 LYS 1693 H 0.11 0.07 0.18 -0.55 8.42 8.23 3kg6A1 LYS 1693 HA -0.22 0.21 0.73 -0.75 4.32 4.28 3kg6A1 LYS 1693 HB2 -0.00 -0.05 0.16 -0.04 1.87 1.94 3kg6A1 LYS 1693 HB3 -0.09 -0.04 -0.10 -0.04 1.79 1.52 3kg6A1 LYS 1693 HG2 -0.72 0.10 0.06 -0.04 1.46 0.86 3kg6A1 LYS 1693 HG3 -0.34 -0.01 -0.00 -0.04 1.46 1.08 3kg6A1 LYS 1693 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.58 3kg6A1 LYS 1693 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.48 3kg6A1 LYS 1693 HE2 -0.19 -0.10 0.05 -0.04 2.99 2.72 3kg6A1 LYS 1693 HE3 -0.14 0.02 -0.02 -0.04 2.99 2.81 3kg6A1 ILE 1694 H -0.17 0.81 0.37 -0.55 8.25 8.71 3kg6A1 ILE 1694 HA -0.02 0.10 0.87 -0.75 4.18 4.38 3kg6A1 ILE 1694 HB -0.08 -0.01 0.07 -0.04 1.89 1.84 3kg6A1 ILE 1694 HG12 0.02 0.00 -0.08 -0.04 1.49 1.39 3kg6A1 ILE 1694 HG13 -0.01 0.06 -0.19 -0.04 1.21 1.02 3kg6A1 ILE 1694 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 3kg6A1 ILE 1694 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3kg6A1 ASN 1695 H -0.03 0.17 0.04 -0.55 8.53 8.17 3kg6A1 ASN 1695 HA -0.06 0.09 0.61 -0.75 4.76 4.64 3kg6A1 ASN 1695 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.95 3kg6A1 ASN 1695 HB3 -0.03 0.03 0.01 -0.04 2.79 2.75 3kg6A1 ASN 1695 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 3kg6A1 ASN 1695 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 3kg6A1 LEU 1696 H -0.07 0.23 0.25 -0.55 8.37 8.24 3kg6A1 LEU 1696 HA -0.04 0.16 0.93 -0.75 4.35 4.64 3kg6A1 LEU 1696 HB2 -0.07 0.03 0.06 -0.04 1.64 1.62 3kg6A1 LEU 1696 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 3kg6A1 LEU 1696 HG -0.07 0.13 -0.23 -0.04 1.64 1.44 3kg6A1 LEU 1696 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.73 3kg6A1 LEU 1696 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 3kg6A1 ALA 1697 H -0.03 0.17 0.17 -0.55 8.40 8.16 3kg6A1 ALA 1697 HA -0.03 0.17 0.84 -0.75 4.34 4.57 3kg6A1 ALA 1697 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 3kg6A1 GLY 1698 H -0.03 0.18 0.13 -0.55 8.43 8.17 3kg6A1 GLY 1698 HA2 -0.03 0.01 0.31 -0.51 4.01 3.80 3kg6A1 GLY 1698 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 3kg6A1 ILE 1699 H -0.05 0.14 -0.81 -0.55 8.25 6.98 3kg6A1 ILE 1699 HA -0.04 0.08 0.79 -0.75 4.18 4.26 3kg6A1 ILE 1699 HB -0.07 0.04 -0.03 -0.04 1.89 1.80 3kg6A1 ILE 1699 HG12 -0.04 0.12 -0.18 -0.04 1.49 1.34 3kg6A1 ILE 1699 HG13 -0.06 -0.01 -0.08 -0.04 1.21 1.02 3kg6A1 ILE 1699 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.58 3kg6A1 ILE 1699 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 3kg6A1 GLU 1700 H -0.04 0.12 0.09 -0.55 8.60 8.23 3kg6A1 GLU 1700 HA -0.06 0.15 0.42 -0.75 4.29 4.04 3kg6A1 GLU 1700 HB2 -0.02 -0.08 0.20 -0.04 2.09 2.15 3kg6A1 GLU 1700 HB3 -0.04 0.03 0.04 -0.04 1.99 1.98 3kg6A1 GLU 1700 HG2 -0.03 0.07 0.01 -0.04 2.34 2.35 3kg6A1 GLU 1700 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 3kg6A1 ASP 1701 H -0.02 0.06 0.07 -0.55 8.40 7.97 3kg6A1 ASP 1701 HA -0.06 0.24 0.41 -0.75 4.63 4.47 3kg6A1 ASP 1701 HB2 0.08 -0.00 0.20 -0.04 2.71 2.95 3kg6A1 ASP 1701 HB3 0.17 0.00 0.26 -0.04 2.70 3.09 3kg6A1 GLN 1702 H -0.13 0.38 -0.34 -0.55 8.47 7.83 3kg6A1 GLN 1702 HA 0.07 0.28 1.05 -0.75 4.36 5.01 3kg6A1 GLN 1702 HB2 -0.05 -0.10 -0.12 -0.04 2.15 1.83 3kg6A1 GLN 1702 HB3 -0.03 0.06 -0.15 -0.04 2.02 1.87 3kg6A1 GLN 1702 HG2 0.07 0.05 -0.04 -0.04 2.40 2.45 3kg6A1 GLN 1702 HG3 0.03 -0.10 -0.30 -0.04 2.39 1.98 3kg6A1 GLN 1702 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 3kg6A1 GLN 1702 HE22 0.04 0.00 -0.08 -0.04 7.69 7.61 3kg6A1 HIS 1703 H 0.12 0.67 0.38 -0.55 8.41 9.04 3kg6A1 HIS 1703 HA -0.15 0.18 0.87 -0.75 4.63 4.77 3kg6A1 HIS 1703 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.24 3kg6A1 HIS 1703 HB3 -0.31 -0.01 0.05 -0.04 3.20 2.90 3kg6A1 HIS 1703 HD2 0.05 0.03 -0.13 -0.04 6.97 6.88 3kg6A1 HIS 1703 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 3kg6A1 ARG 1704 H -0.35 0.25 0.20 -0.55 8.46 8.00 3kg6A1 ARG 1704 HA -0.05 0.38 1.16 -0.75 4.34 5.08 3kg6A1 ARG 1704 HB2 -0.10 -0.08 -0.24 -0.04 1.90 1.44 3kg6A1 ARG 1704 HB3 -0.14 0.00 0.11 -0.04 1.80 1.73 3kg6A1 ARG 1704 HG2 -0.08 0.07 -0.10 -0.04 1.67 1.53 3kg6A1 ARG 1704 HG3 -0.06 0.04 -0.00 -0.04 1.67 1.61 3kg6A1 ARG 1704 HD2 -0.11 -0.02 -0.09 -0.04 3.22 2.96 3kg6A1 ARG 1704 HD3 -0.18 -0.01 -0.10 -0.04 3.22 2.88 3kg6A1 PHE 1705 H 0.18 0.60 0.40 -0.55 8.34 8.97 3kg6A1 PHE 1705 HA -0.00 0.21 0.98 -0.75 4.62 5.05 3kg6A1 PHE 1705 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.07 3kg6A1 PHE 1705 HB3 -0.01 0.19 -0.27 -0.04 3.06 2.93 3kg6A1 PHE 1705 HD2 -0.01 0.08 -0.22 -0.04 7.28 7.09 3kg6A1 PHE 1705 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.15 3kg6A1 PHE 1705 HZ -0.16 0.03 -0.09 -0.04 7.32 7.06 3kg6A1 GLN 1706 H 0.12 0.55 0.17 -0.55 8.47 8.77 3kg6A1 GLN 1706 HA -0.00 0.32 1.01 -0.75 4.36 4.93 3kg6A1 GLN 1706 HB2 0.00 -0.06 -0.21 -0.04 2.15 1.84 3kg6A1 GLN 1706 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.93 3kg6A1 GLN 1706 HG2 -0.35 0.08 -0.11 -0.04 2.40 1.99 3kg6A1 GLN 1706 HG3 -0.00 0.01 -0.08 -0.04 2.39 2.27 3kg6A1 GLN 1706 HE21 0.20 -0.05 -0.07 -0.04 6.97 7.01 3kg6A1 GLN 1706 HE22 0.21 0.01 -0.11 -0.04 7.69 7.75 3kg6A1 SER 1707 H -0.12 0.67 0.35 -0.55 8.46 8.82 3kg6A1 SER 1707 HA -0.10 0.07 0.93 -0.75 4.49 4.64 3kg6A1 SER 1707 HB2 0.01 0.06 -0.04 -0.04 3.95 3.94 3kg6A1 SER 1707 HB3 0.01 -0.06 -0.70 -0.04 3.93 3.14 3kg6A1 TYR 1708 H 0.11 0.23 0.14 -0.55 8.29 8.22 3kg6A1 TYR 1708 HA 0.03 0.32 1.04 -0.75 4.56 5.19 3kg6A1 TYR 1708 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 3kg6A1 TYR 1708 HB3 0.02 -0.00 -0.04 -0.04 2.98 2.92 3kg6A1 TYR 1708 HD2 0.03 0.00 -0.07 -0.04 7.15 7.07 3kg6A1 TYR 1708 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.78 3kg6A1 ILE 1709 H 0.05 0.64 0.29 -0.55 8.25 8.68 3kg6A1 ILE 1709 HA 0.05 0.35 1.22 -0.75 4.18 5.05 3kg6A1 ILE 1709 HB 0.05 0.05 0.04 -0.04 1.89 1.99 3kg6A1 ILE 1709 HG12 -0.09 0.03 -0.02 -0.04 1.49 1.37 3kg6A1 ILE 1709 HG13 -0.02 -0.08 0.12 -0.04 1.21 1.18 3kg6A1 ILE 1709 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 3kg6A1 ILE 1709 HD13 -0.20 -0.01 -0.11 -0.04 0.88 0.52 3kg6A1 GLY 1710 H 0.02 0.53 0.32 -0.55 8.43 8.77 3kg6A1 GLY 1710 HA2 0.03 0.30 0.79 -0.51 4.01 4.62 3kg6A1 GLY 1710 HA3 0.02 -0.02 0.35 -0.51 4.01 3.86 3kg6A1 ALA 1711 H 0.02 0.34 0.08 -0.55 8.40 8.31 3kg6A1 ALA 1711 HA 0.03 0.08 0.28 -0.75 4.34 3.98 3kg6A1 ALA 1711 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 3kg6A1 GLU 1712 H 0.01 0.06 -0.33 -0.55 8.60 7.80 3kg6A1 GLU 1712 HA 0.01 0.20 0.80 -0.75 4.29 4.54 3kg6A1 GLU 1712 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 3kg6A1 GLU 1712 HB3 0.01 -0.02 0.08 -0.04 1.99 2.03 3kg6A1 GLU 1712 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 3kg6A1 GLU 1712 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.13 3kg6A1 SER 1713 H -0.01 0.31 -0.52 -0.55 8.46 7.69 3kg6A1 SER 1713 HA -0.03 -0.08 0.53 -0.75 4.49 4.15 3kg6A1 SER 1713 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 3kg6A1 SER 1713 HB3 0.00 0.07 -0.13 -0.04 3.93 3.83 3kg6A1 PRO 1714 HA -0.05 0.11 0.34 -0.51 4.44 4.32 3kg6A1 PRO 1714 HB2 -0.39 -0.13 -0.06 -0.04 2.28 1.66 3kg6A1 PRO 1714 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 3kg6A1 PRO 1714 HG2 -0.71 -0.06 0.02 -0.04 2.03 1.24 3kg6A1 PRO 1714 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 3kg6A1 PRO 1714 HD2 -0.05 0.18 0.47 -0.04 3.68 4.24 3kg6A1 PRO 1714 HD3 -0.01 0.18 0.09 -0.04 3.65 3.87 3kg6A1 GLY 1715 H -0.03 0.17 0.04 -0.55 8.43 8.06 3kg6A1 GLY 1715 HA2 -0.03 0.13 0.17 -0.51 4.01 3.77 3kg6A1 GLY 1715 HA3 -0.02 0.04 0.29 -0.51 4.01 3.82 3kg6A1 TYR 1716 H -0.10 0.07 -0.31 -0.55 8.29 7.39 3kg6A1 TYR 1716 HA -0.27 0.03 0.30 -0.75 4.56 3.87 3kg6A1 TYR 1716 HB2 -0.15 -0.03 -0.02 -0.04 3.06 2.82 3kg6A1 TYR 1716 HB3 -0.14 -0.00 -0.00 -0.04 2.98 2.79 3kg6A1 TYR 1716 HD2 0.10 0.00 -0.26 -0.04 7.15 6.95 3kg6A1 TYR 1716 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.70 3kg6A1 LEU 1717 H -0.35 0.43 -0.41 -0.55 8.37 7.49 3kg6A1 LEU 1717 HA 0.17 -0.00 0.34 -0.75 4.35 4.11 3kg6A1 LEU 1717 HB2 -0.07 0.25 -0.02 -0.04 1.64 1.76 3kg6A1 LEU 1717 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.52 3kg6A1 LEU 1717 HG -0.46 -0.11 -0.05 -0.04 1.64 0.98 3kg6A1 LEU 1717 HD13 0.07 0.05 -0.14 -0.04 0.93 0.88 3kg6A1 LEU 1717 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.76 3kg6A1 ASN 1718 H 0.10 0.47 -0.20 -0.55 8.53 8.35 3kg6A1 ASN 1718 HA 0.10 0.06 0.44 -0.75 4.76 4.60 3kg6A1 ASN 1718 HB2 0.10 0.33 0.14 -0.04 2.88 3.41 3kg6A1 ASN 1718 HB3 0.26 -0.05 0.02 -0.04 2.79 2.98 3kg6A1 ASN 1718 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 3kg6A1 ASN 1718 HD22 0.11 -0.05 -0.09 -0.04 7.74 7.67 3kg6A1 HIS 1719 H 0.41 0.46 -0.49 -0.55 8.41 8.24 3kg6A1 HIS 1719 HA 0.09 0.11 0.58 -0.75 4.63 4.66 3kg6A1 HIS 1719 HB2 0.47 0.34 0.10 -0.04 3.26 4.13 3kg6A1 HIS 1719 HB3 0.35 -0.20 0.13 -0.04 3.20 3.43 3kg6A1 HIS 1719 HD2 0.09 0.06 -0.20 -0.04 6.97 6.87 3kg6A1 HIS 1719 HE1 0.02 0.03 0.02 -0.04 7.75 7.77 3kg6A1 HIS 1720 H 0.14 0.46 -0.53 -0.55 8.41 7.94 3kg6A1 HIS 1720 HA -0.32 0.12 0.85 -0.75 4.63 4.52 3kg6A1 HIS 1720 HB2 -1.08 -0.13 -0.05 -0.04 3.26 1.96 3kg6A1 HIS 1720 HB3 -0.21 0.18 0.25 -0.04 3.20 3.37 3kg6A1 HIS 1720 HD2 -0.93 -0.05 -0.04 -0.04 6.97 5.91 3kg6A1 HIS 1720 HE1 -0.04 -0.02 -0.16 -0.04 7.75 7.48 3kg6A1 GLN 1721 H -0.24 0.46 -0.05 -0.55 8.47 8.10 3kg6A1 GLN 1721 HA -0.05 0.27 0.99 -0.75 4.36 4.81 3kg6A1 GLN 1721 HB2 -0.12 0.06 0.09 -0.04 2.15 2.14 3kg6A1 GLN 1721 HB3 -0.07 -0.12 -0.17 -0.04 2.02 1.62 3kg6A1 GLN 1721 HG2 -0.00 0.00 -0.30 -0.04 2.40 2.07 3kg6A1 GLN 1721 HG3 -0.02 0.18 -0.16 -0.04 2.39 2.35 3kg6A1 GLN 1721 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 3kg6A1 GLN 1721 HE22 0.01 0.23 0.03 -0.04 7.69 7.92 3kg6A1 VAL 1722 H -0.02 0.74 0.27 -0.55 8.24 8.68 3kg6A1 VAL 1722 HA -0.20 0.24 1.02 -0.75 4.13 4.44 3kg6A1 VAL 1722 HB 0.08 0.00 0.08 -0.04 2.12 2.24 3kg6A1 VAL 1722 HG13 0.26 0.00 -0.17 -0.04 0.97 1.02 3kg6A1 VAL 1722 HG23 -0.14 -0.01 -0.23 -0.04 0.95 0.53 3kg6A1 PHE 1723 H -0.35 1.05 0.35 -0.55 8.34 8.84 3kg6A1 PHE 1723 HA -0.04 0.05 0.38 -0.75 4.62 4.25 3kg6A1 PHE 1723 HB2 -0.02 0.08 0.00 -0.04 3.15 3.17 3kg6A1 PHE 1723 HB3 -0.02 -0.02 0.23 -0.04 3.06 3.21 3kg6A1 PHE 1723 HD2 -0.03 -0.07 -0.11 -0.04 7.28 7.04 3kg6A1 PHE 1723 HE2 -0.04 -0.04 -0.03 -0.04 7.38 7.24 3kg6A1 PHE 1723 HZ -0.05 0.05 0.11 -0.04 7.32 7.38 3kg6A1 GLY 1724 H -0.04 0.09 -0.30 -0.55 8.43 7.63 3kg6A1 GLY 1724 HA2 -0.02 -0.02 0.19 -0.51 4.01 3.65 3kg6A1 GLY 1724 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 3kg6A1 LYS 1725 H 0.05 0.36 -0.49 -0.55 8.42 7.78 3kg6A1 LYS 1725 HA 0.03 0.13 0.87 -0.75 4.32 4.60 3kg6A1 LYS 1725 HB2 0.07 0.08 -0.05 -0.04 1.87 1.93 3kg6A1 LYS 1725 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.73 3kg6A1 LYS 1725 HG2 0.04 0.01 -0.18 -0.04 1.46 1.29 3kg6A1 LYS 1725 HG3 0.06 0.20 -0.22 -0.04 1.46 1.46 3kg6A1 LYS 1725 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 3kg6A1 LYS 1725 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 3kg6A1 LYS 1725 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 3kg6A1 LYS 1725 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 3kg6A1 VAL 1726 H 0.04 0.18 0.11 -0.55 8.24 8.02 3kg6A1 VAL 1726 HA 0.05 0.19 0.69 -0.75 4.13 4.31 3kg6A1 VAL 1726 HB 0.05 0.19 0.23 -0.04 2.12 2.55 3kg6A1 VAL 1726 HG13 0.07 0.03 -0.22 -0.04 0.97 0.82 3kg6A1 VAL 1726 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 3kg6A1 LEU 1727 H 0.13 0.49 0.35 -0.55 8.37 8.79 3kg6A1 LEU 1727 HA 0.12 0.28 1.03 -0.75 4.35 5.03 3kg6A1 LEU 1727 HB2 0.21 -0.04 0.01 -0.04 1.64 1.78 3kg6A1 LEU 1727 HB3 0.15 0.02 -0.09 -0.04 1.64 1.68 3kg6A1 LEU 1727 HG 0.11 0.05 -0.11 -0.04 1.64 1.64 3kg6A1 LEU 1727 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 3kg6A1 LEU 1727 HD23 0.09 0.01 -0.34 -0.04 0.89 0.61 3kg6A1 PHE 1728 H 0.19 0.61 0.21 -0.55 8.34 8.79 3kg6A1 PHE 1728 HA -0.12 0.06 0.51 -0.75 4.62 4.32 3kg6A1 PHE 1728 HB2 -0.09 0.08 0.06 -0.04 3.15 3.16 3kg6A1 PHE 1728 HB3 -0.13 -0.09 0.09 -0.04 3.06 2.89 3kg6A1 PHE 1728 HD2 -0.58 0.00 -0.15 -0.04 7.28 6.51 3kg6A1 PHE 1728 HE2 -0.32 -0.04 -0.21 -0.04 7.38 6.76 3kg6A1 PHE 1728 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.08 3kg6A1 PRO 1729 HA -0.38 0.16 0.41 -0.51 4.44 4.12 3kg6A1 PRO 1729 HB2 -0.33 -0.17 -0.02 -0.04 2.28 1.71 3kg6A1 PRO 1729 HB3 -0.98 0.16 0.06 -0.04 2.02 1.22 3kg6A1 PRO 1729 HG2 -0.55 -0.18 0.03 -0.04 2.03 1.29 3kg6A1 PRO 1729 HG3 -0.15 0.07 -0.01 -0.04 2.03 1.91 3kg6A1 PRO 1729 HD2 -1.47 0.05 0.17 -0.04 3.68 2.39 3kg6A1 PRO 1729 HD3 -0.48 0.32 0.26 -0.04 3.65 3.71 3kg6A1 SER 1730 H -0.01 0.25 0.13 -0.55 8.46 8.28 3kg6A1 SER 1730 HA 0.30 0.13 0.34 -0.75 4.49 4.51 3kg6A1 SER 1730 HB2 0.20 -0.03 0.06 -0.04 3.95 4.13 3kg6A1 SER 1730 HB3 0.25 0.01 -0.06 -0.04 3.93 4.09 3kg6A1 THR 1731 H -0.23 0.13 -0.26 -0.55 8.28 7.37 3kg6A1 THR 1731 HA -0.30 0.07 0.33 -0.75 4.39 3.74 3kg6A1 THR 1731 HB -0.37 -0.03 0.04 -0.04 4.32 3.92 3kg6A1 THR 1731 HG23 -0.85 -0.00 -0.16 -0.04 1.22 0.16 3kg6A1 GLY 1732 H -0.45 0.40 -0.44 -0.55 8.43 7.40 3kg6A1 GLY 1732 HA2 -0.20 -0.02 0.46 -0.51 4.01 3.74 3kg6A1 GLY 1732 HA3 -0.73 0.16 0.22 -0.51 4.01 3.14 3kg6A1 TYR 1733 H -0.18 0.39 -0.24 -0.55 8.29 7.70 3kg6A1 TYR 1733 HA 0.16 0.06 0.38 -0.75 4.56 4.40 3kg6A1 TYR 1733 HB2 0.11 0.14 0.04 -0.04 3.06 3.31 3kg6A1 TYR 1733 HB3 0.19 -0.02 -0.09 -0.04 2.98 3.01 3kg6A1 TYR 1733 HD2 0.16 -0.02 -0.05 -0.04 7.15 7.19 3kg6A1 TYR 1733 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 3kg6A1 LEU 1734 H 0.02 0.34 -0.19 -0.55 8.37 7.99 3kg6A1 LEU 1734 HA -0.03 0.06 0.38 -0.75 4.35 4.00 3kg6A1 LEU 1734 HB2 -0.33 0.08 0.07 -0.04 1.64 1.42 3kg6A1 LEU 1734 HB3 -0.74 -0.01 -0.07 -0.04 1.64 0.78 3kg6A1 LEU 1734 HG -0.04 0.08 -0.10 -0.04 1.64 1.54 3kg6A1 LEU 1734 HD13 -0.35 -0.02 -0.13 -0.04 0.93 0.39 3kg6A1 LEU 1734 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 3kg6A1 GLU 1735 H -0.07 0.54 -0.21 -0.55 8.60 8.31 3kg6A1 GLU 1735 HA 0.06 -0.01 0.37 -0.75 4.29 3.95 3kg6A1 GLU 1735 HB2 -0.01 0.11 0.11 -0.04 2.09 2.25 3kg6A1 GLU 1735 HB3 0.03 0.08 0.15 -0.04 1.99 2.22 3kg6A1 GLU 1735 HG2 0.37 -0.03 -0.04 -0.04 2.34 2.60 3kg6A1 GLU 1735 HG3 0.29 0.01 -0.25 -0.04 2.34 2.34 3kg6A1 ILE 1736 H 0.03 0.60 -0.22 -0.55 8.25 8.10 3kg6A1 ILE 1736 HA -0.17 -0.05 0.37 -0.75 4.18 3.57 3kg6A1 ILE 1736 HB 0.05 0.11 0.07 -0.04 1.89 2.08 3kg6A1 ILE 1736 HG12 0.06 -0.07 -0.39 -0.04 1.49 1.05 3kg6A1 ILE 1736 HG13 0.16 0.04 -0.05 -0.04 1.21 1.32 3kg6A1 ILE 1736 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 3kg6A1 ILE 1736 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.80 3kg6A1 ALA 1737 H -0.22 0.57 -0.24 -0.55 8.40 7.97 3kg6A1 ALA 1737 HA -0.55 0.00 0.34 -0.75 4.34 3.37 3kg6A1 ALA 1737 HB3 -0.81 0.03 0.02 -0.04 1.41 0.61 3kg6A1 ALA 1738 H -0.05 0.71 -0.05 -0.55 8.40 8.46 3kg6A1 ALA 1738 HA -0.04 0.02 0.37 -0.75 4.34 3.94 3kg6A1 ALA 1738 HB3 0.09 0.00 0.04 -0.04 1.41 1.51 3kg6A1 SER 1739 H -0.20 0.56 -0.29 -0.55 8.46 7.97 3kg6A1 SER 1739 HA -0.21 0.04 0.48 -0.75 4.49 4.04 3kg6A1 SER 1739 HB2 -0.55 0.12 0.18 -0.04 3.95 3.67 3kg6A1 SER 1739 HB3 -0.63 -0.04 -0.01 -0.04 3.93 3.21 3kg6A1 ALA 1740 H -0.31 0.60 -0.06 -0.55 8.40 8.07 3kg6A1 ALA 1740 HA -0.45 0.02 0.44 -0.75 4.34 3.59 3kg6A1 ALA 1740 HB3 -0.22 0.03 0.04 -0.04 1.41 1.22 3kg6A1 GLY 1741 H -0.13 0.60 -0.16 -0.55 8.43 8.20 3kg6A1 GLY 1741 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.77 3kg6A1 GLY 1741 HA3 0.07 0.07 0.25 -0.51 4.01 3.89 3kg6A1 LYS 1742 H -0.10 0.30 -0.40 -0.55 8.42 7.66 3kg6A1 LYS 1742 HA 0.00 0.19 0.53 -0.75 4.32 4.28 3kg6A1 LYS 1742 HB2 -0.06 0.07 0.15 -0.04 1.87 1.99 3kg6A1 LYS 1742 HB3 -0.10 0.07 0.10 -0.04 1.79 1.82 3kg6A1 LYS 1742 HG2 -0.01 0.06 0.11 -0.04 1.46 1.58 3kg6A1 LYS 1742 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 3kg6A1 LYS 1742 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.51 3kg6A1 LYS 1742 HD3 -0.03 0.01 -0.12 -0.04 1.68 1.49 3kg6A1 LYS 1742 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 3kg6A1 LYS 1742 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3kg6A1 SER 1743 H -0.17 0.33 -0.26 -0.55 8.46 7.81 3kg6A1 SER 1743 HA -0.08 0.07 0.55 -0.75 4.49 4.28 3kg6A1 SER 1743 HB2 -0.12 0.06 0.07 -0.04 3.95 3.92 3kg6A1 SER 1743 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.80 3kg6A1 LEU 1744 H -0.31 0.38 -0.14 -0.55 8.37 7.76 3kg6A1 LEU 1744 HA -0.40 0.06 0.54 -0.75 4.35 3.80 3kg6A1 LEU 1744 HB2 -0.76 0.13 0.05 -0.04 1.64 1.02 3kg6A1 LEU 1744 HB3 -1.41 -0.05 -0.15 -0.04 1.64 -0.01 3kg6A1 LEU 1744 HG -0.89 -0.04 -0.05 -0.04 1.64 0.62 3kg6A1 LEU 1744 HD13 -0.64 0.01 -0.12 -0.04 0.93 0.15 3kg6A1 LEU 1744 HD23 -1.04 -0.01 -0.16 -0.04 0.89 -0.37 3kg6A1 PHE 1745 H -0.22 0.64 -0.10 -0.55 8.34 8.11 3kg6A1 PHE 1745 HA 0.01 0.03 0.87 -0.75 4.62 4.78 3kg6A1 PHE 1745 HB2 -0.01 0.13 0.09 -0.04 3.15 3.32 3kg6A1 PHE 1745 HB3 0.03 -0.14 -0.00 -0.04 3.06 2.91 3kg6A1 PHE 1745 HD2 0.04 0.06 -0.03 -0.04 7.28 7.31 3kg6A1 PHE 1745 HE2 0.21 -0.03 -0.16 -0.04 7.38 7.35 3kg6A1 PHE 1745 HZ 0.49 0.00 -0.20 -0.04 7.32 7.57 3kg6A1 THR 1746 H 0.09 0.09 0.03 -0.55 8.28 7.95 3kg6A1 THR 1746 HA 0.04 0.30 0.81 -0.75 4.39 4.79 3kg6A1 THR 1746 HB 0.03 -0.09 0.01 -0.04 4.32 4.23 3kg6A1 THR 1746 HG23 0.01 -0.01 0.09 -0.04 1.22 1.28 3kg6A1 SER 1747 H 0.12 -0.03 -0.11 -0.55 8.46 7.89 3kg6A1 SER 1747 HA 0.05 0.05 0.31 -0.75 4.49 4.15 3kg6A1 SER 1747 HB2 0.06 0.04 0.02 -0.04 3.95 4.03 3kg6A1 SER 1747 HB3 0.05 -0.07 0.14 -0.04 3.93 4.01 3kg6A1 GLN 1748 H 0.03 0.07 0.16 -0.55 8.47 8.19 3kg6A1 GLN 1748 HA 0.02 0.18 0.56 -0.75 4.36 4.37 3kg6A1 GLN 1748 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 3kg6A1 GLN 1748 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 3kg6A1 GLN 1748 HG2 0.02 -0.04 0.10 -0.04 2.40 2.44 3kg6A1 GLN 1748 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 3kg6A1 GLN 1748 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 3kg6A1 GLN 1748 HE22 0.02 -0.03 0.00 -0.04 7.69 7.65 3kg6A1 GLU 1749 H 0.02 -0.16 -0.54 -0.55 8.60 7.39 3kg6A1 GLU 1749 HA 0.00 -0.02 0.39 -0.75 4.29 3.92 3kg6A1 GLU 1749 HB2 -0.01 -0.03 -0.09 -0.04 2.09 1.92 3kg6A1 GLU 1749 HB3 -0.05 0.08 -0.06 -0.04 1.99 1.92 3kg6A1 GLU 1749 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 3kg6A1 GLU 1749 HG3 0.02 -0.12 -0.02 -0.04 2.34 2.18 3kg6A1 GLN 1750 H -0.02 0.45 0.17 -0.55 8.47 8.53 3kg6A1 GLN 1750 HA -0.03 0.15 0.64 -0.75 4.36 4.36 3kg6A1 GLN 1750 HB2 0.04 -0.06 0.02 -0.04 2.15 2.11 3kg6A1 GLN 1750 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 3kg6A1 GLN 1750 HG2 0.07 -0.08 -0.08 -0.04 2.40 2.27 3kg6A1 GLN 1750 HG3 -0.09 0.05 -0.35 -0.04 2.39 1.96 3kg6A1 GLN 1750 HE21 -0.24 0.34 0.07 -0.04 6.97 7.11 3kg6A1 GLN 1750 HE22 -0.22 0.40 0.07 -0.04 7.69 7.90 3kg6A1 VAL 1751 H -0.09 0.21 0.20 -0.55 8.24 8.01 3kg6A1 VAL 1751 HA -0.19 0.20 0.75 -0.75 4.13 4.13 3kg6A1 VAL 1751 HB -0.08 -0.03 0.13 -0.04 2.12 2.09 3kg6A1 VAL 1751 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 3kg6A1 VAL 1751 HG23 0.06 0.04 -0.09 -0.04 0.95 0.92 3kg6A1 VAL 1752 H -0.32 0.74 0.40 -0.55 8.24 8.51 3kg6A1 VAL 1752 HA -0.28 0.20 0.97 -0.75 4.13 4.26 3kg6A1 VAL 1752 HB -1.32 -0.07 -0.02 -0.04 2.12 0.67 3kg6A1 VAL 1752 HG13 -0.25 -0.02 -0.20 -0.04 0.97 0.47 3kg6A1 VAL 1752 HG23 -0.25 0.03 -0.29 -0.04 0.95 0.40 3kg6A1 VAL 1753 H -0.10 0.59 0.32 -0.55 8.24 8.50 3kg6A1 VAL 1753 HA 0.11 0.31 1.09 -0.75 4.13 4.89 3kg6A1 VAL 1753 HB 0.34 -0.04 0.20 -0.04 2.12 2.58 3kg6A1 VAL 1753 HG13 0.27 0.00 -0.08 -0.04 0.97 1.12 3kg6A1 VAL 1753 HG23 0.06 0.00 -0.13 -0.04 0.95 0.83 3kg6A1 SER 1754 H 0.23 0.71 0.33 -0.55 8.46 9.18 3kg6A1 SER 1754 HA 0.15 0.17 0.86 -0.75 4.49 4.91 3kg6A1 SER 1754 HB2 0.18 0.16 0.27 -0.04 3.95 4.52 3kg6A1 SER 1754 HB3 0.19 -0.08 -0.25 -0.04 3.93 3.75 3kg6A1 ASP 1755 H 0.10 0.55 0.40 -0.55 8.40 8.91 3kg6A1 ASP 1755 HA 0.05 0.04 0.43 -0.75 4.63 4.38 3kg6A1 ASP 1755 HB2 0.04 -0.00 -0.10 -0.04 2.71 2.61 3kg6A1 ASP 1755 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 3kg6A1 VAL 1756 H 0.09 0.43 -0.04 -0.55 8.24 8.17 3kg6A1 VAL 1756 HA -0.00 0.31 0.71 -0.75 4.13 4.39 3kg6A1 VAL 1756 HB 0.12 -0.16 0.03 -0.04 2.12 2.07 3kg6A1 VAL 1756 HG13 0.20 -0.01 -0.28 -0.04 0.97 0.84 3kg6A1 VAL 1756 HG23 0.27 -0.01 -0.21 -0.04 0.95 0.96 3kg6A1 ASP 1757 H -0.07 0.75 0.47 -0.55 8.40 9.00 3kg6A1 ASP 1757 HA -0.00 0.26 1.03 -0.75 4.63 5.17 3kg6A1 ASP 1757 HB2 -0.08 -0.12 0.19 -0.04 2.71 2.66 3kg6A1 ASP 1757 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 3kg6A1 ILE 1758 H 0.03 0.74 0.08 -0.55 8.25 8.55 3kg6A1 ILE 1758 HA -0.08 0.06 0.88 -0.75 4.18 4.28 3kg6A1 ILE 1758 HB 0.09 0.08 0.13 -0.04 1.89 2.15 3kg6A1 ILE 1758 HG12 0.10 0.00 -0.48 -0.04 1.49 1.07 3kg6A1 ILE 1758 HG13 0.17 -0.04 -0.30 -0.04 1.21 1.00 3kg6A1 ILE 1758 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 3kg6A1 ILE 1758 HD13 0.19 -0.01 -0.23 -0.04 0.88 0.79 3kg6A1 LEU 1759 H -0.09 0.86 0.36 -0.55 8.37 8.95 3kg6A1 LEU 1759 HA -0.01 0.11 0.54 -0.75 4.35 4.24 3kg6A1 LEU 1759 HB2 -0.10 0.15 -0.04 -0.04 1.64 1.61 3kg6A1 LEU 1759 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.48 3kg6A1 LEU 1759 HG -0.07 -0.06 -0.32 -0.04 1.64 1.14 3kg6A1 LEU 1759 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.58 3kg6A1 LEU 1759 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.76 3kg6A1 GLN 1760 H 0.04 0.35 0.25 -0.55 8.47 8.56 3kg6A1 GLN 1760 HA 0.07 0.08 0.75 -0.75 4.36 4.50 3kg6A1 GLN 1760 HB2 -0.02 0.04 -0.24 -0.04 2.15 1.90 3kg6A1 GLN 1760 HB3 -0.03 -0.01 -0.07 -0.04 2.02 1.86 3kg6A1 GLN 1760 HG2 0.11 0.15 -0.06 -0.04 2.40 2.55 3kg6A1 GLN 1760 HG3 0.04 -0.03 0.09 -0.04 2.39 2.45 3kg6A1 GLN 1760 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3kg6A1 GLN 1760 HE22 0.06 0.03 0.00 -0.04 7.69 7.74 3kg6A1 SER 1761 H 0.13 0.12 0.08 -0.55 8.46 8.24 3kg6A1 SER 1761 HA 0.22 0.05 0.41 -0.75 4.49 4.41 3kg6A1 SER 1761 HB2 0.11 -0.02 0.05 -0.04 3.95 4.05 3kg6A1 SER 1761 HB3 0.13 0.04 -0.12 -0.04 3.93 3.94 3kg6A1 LEU 1762 H 0.20 0.17 0.16 -0.55 8.37 8.35 3kg6A1 LEU 1762 HA -0.02 0.17 0.82 -0.75 4.35 4.57 3kg6A1 LEU 1762 HB2 -0.29 0.03 0.07 -0.04 1.64 1.41 3kg6A1 LEU 1762 HB3 -0.01 -0.13 0.15 -0.04 1.64 1.61 3kg6A1 LEU 1762 HG -0.75 0.04 -0.03 -0.04 1.64 0.87 3kg6A1 LEU 1762 HD13 -0.44 -0.01 -0.10 -0.04 0.93 0.33 3kg6A1 LEU 1762 HD23 -0.09 0.02 -0.24 -0.04 0.89 0.54 3kg6A1 VAL 1763 H 0.08 0.22 0.04 -0.55 8.24 8.04 3kg6A1 VAL 1763 HA 0.07 0.25 0.76 -0.75 4.13 4.46 3kg6A1 VAL 1763 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 3kg6A1 VAL 1763 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 3kg6A1 VAL 1763 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 3kg6A1 ILE 1764 H 0.06 0.73 0.20 -0.55 8.25 8.69 3kg6A1 ILE 1764 HA 0.03 0.21 0.88 -0.75 4.18 4.54 3kg6A1 ILE 1764 HB 0.05 -0.07 0.04 -0.04 1.89 1.87 3kg6A1 ILE 1764 HG12 0.03 0.04 -0.21 -0.04 1.49 1.31 3kg6A1 ILE 1764 HG13 0.07 -0.00 -0.36 -0.04 1.21 0.88 3kg6A1 ILE 1764 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 3kg6A1 ILE 1764 HD13 0.13 -0.02 -0.29 -0.04 0.88 0.66 3kg6A1 PRO 1765 HA 0.02 0.06 0.48 -0.51 4.44 4.49 3kg6A1 PRO 1765 HB2 0.01 -0.07 -0.04 -0.04 2.28 2.14 3kg6A1 PRO 1765 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3kg6A1 PRO 1765 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 3kg6A1 PRO 1765 HG3 0.02 0.05 -0.02 -0.04 2.03 2.04 3kg6A1 PRO 1765 HD2 0.02 0.08 0.07 -0.04 3.68 3.82 3kg6A1 PRO 1765 HD3 0.03 0.41 -0.02 -0.04 3.65 4.03 3kg6A1 GLU 1766 H 0.02 0.12 0.17 -0.55 8.60 8.36 3kg6A1 GLU 1766 HA 0.02 0.09 0.30 -0.75 4.29 3.94 3kg6A1 GLU 1766 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 3kg6A1 GLU 1766 HB3 0.01 0.03 0.01 -0.04 1.99 2.01 3kg6A1 GLU 1766 HG2 0.01 0.03 0.10 -0.04 2.34 2.45 3kg6A1 GLU 1766 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 3kg6A1 THR 1767 H 0.01 0.06 -0.02 -0.55 8.28 7.78 3kg6A1 THR 1767 HA 0.01 0.19 0.71 -0.75 4.39 4.55 3kg6A1 THR 1767 HB 0.01 0.01 0.15 -0.04 4.32 4.45 3kg6A1 THR 1767 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 3kg6A1 GLU 1768 H 0.02 0.36 -0.34 -0.55 8.60 8.09 3kg6A1 GLU 1768 HA 0.01 0.14 0.72 -0.75 4.29 4.42 3kg6A1 GLU 1768 HB2 0.01 0.00 -0.04 -0.04 2.09 2.02 3kg6A1 GLU 1768 HB3 0.01 0.10 -0.05 -0.04 1.99 2.02 3kg6A1 GLU 1768 HG2 0.00 0.05 -0.05 -0.04 2.34 2.31 3kg6A1 GLU 1768 HG3 0.01 -0.11 -0.29 -0.04 2.34 1.91 3kg6A1 ILE 1769 H 0.02 0.15 0.15 -0.55 8.25 8.02 3kg6A1 ILE 1769 HA 0.04 0.21 0.82 -0.75 4.18 4.49 3kg6A1 ILE 1769 HB 0.05 -0.04 0.06 -0.04 1.89 1.92 3kg6A1 ILE 1769 HG12 0.02 -0.03 -0.11 -0.04 1.49 1.33 3kg6A1 ILE 1769 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 3kg6A1 ILE 1769 HG23 0.12 0.01 -0.32 -0.04 0.93 0.70 3kg6A1 ILE 1769 HD13 0.03 0.02 -0.19 -0.04 0.88 0.69 3kg6A1 LYS 1770 H 0.04 0.83 0.34 -0.55 8.42 9.08 3kg6A1 LYS 1770 HA 0.03 0.09 0.83 -0.75 4.32 4.52 3kg6A1 LYS 1770 HB2 -0.01 0.04 0.16 -0.04 1.87 2.01 3kg6A1 LYS 1770 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 3kg6A1 LYS 1770 HG2 0.01 -0.08 -0.10 -0.04 1.46 1.25 3kg6A1 LYS 1770 HG3 0.00 -0.02 0.00 -0.04 1.46 1.41 3kg6A1 LYS 1770 HD2 0.01 0.32 0.12 -0.04 1.69 2.10 3kg6A1 LYS 1770 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 3kg6A1 LYS 1770 HE2 0.00 -0.03 0.09 -0.04 2.99 3.01 3kg6A1 LYS 1770 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 3kg6A1 THR 1771 H 0.03 0.16 0.24 -0.55 8.28 8.16 3kg6A1 THR 1771 HA -0.04 0.23 0.97 -0.75 4.39 4.79 3kg6A1 THR 1771 HB 0.04 -0.04 0.22 -0.04 4.32 4.51 3kg6A1 THR 1771 HG23 0.10 0.00 -0.13 -0.04 1.22 1.15 3kg6A1 VAL 1772 H -0.12 0.76 0.34 -0.55 8.24 8.68 3kg6A1 VAL 1772 HA 0.13 0.31 1.12 -0.75 4.13 4.94 3kg6A1 VAL 1772 HB -0.07 -0.01 0.11 -0.04 2.12 2.10 3kg6A1 VAL 1772 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 3kg6A1 VAL 1772 HG23 -0.18 -0.00 -0.20 -0.04 0.95 0.52 3kg6A1 GLN 1773 H 0.28 0.70 0.34 -0.55 8.47 9.24 3kg6A1 GLN 1773 HA 0.07 0.35 1.22 -0.75 4.36 5.25 3kg6A1 GLN 1773 HB2 0.09 -0.04 -0.07 -0.04 2.15 2.09 3kg6A1 GLN 1773 HB3 -0.17 -0.09 0.10 -0.04 2.02 1.81 3kg6A1 GLN 1773 HG2 -0.15 -0.05 -0.21 -0.04 2.40 1.96 3kg6A1 GLN 1773 HG3 -0.05 0.21 0.04 -0.04 2.39 2.54 3kg6A1 GLN 1773 HE21 -0.56 -0.04 -0.09 -0.04 6.97 6.24 3kg6A1 GLN 1773 HE22 -0.55 -0.02 -0.12 -0.04 7.69 6.97 3kg6A1 THR 1774 H 0.14 0.56 0.31 -0.55 8.28 8.75 3kg6A1 THR 1774 HA 0.20 0.28 1.20 -0.75 4.39 5.32 3kg6A1 THR 1774 HB 0.24 -0.05 0.13 -0.04 4.32 4.61 3kg6A1 THR 1774 HG23 0.16 -0.01 -0.18 -0.04 1.22 1.15 3kg6A1 VAL 1775 H 0.23 0.69 0.42 -0.55 8.24 9.03 3kg6A1 VAL 1775 HA 0.12 0.27 1.13 -0.75 4.13 4.88 3kg6A1 VAL 1775 HB 0.23 -0.06 0.15 -0.04 2.12 2.39 3kg6A1 VAL 1775 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 3kg6A1 VAL 1775 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 3kg6A1 VAL 1776 H 0.17 0.81 0.34 -0.55 8.24 9.02 3kg6A1 VAL 1776 HA 0.27 0.30 1.09 -0.75 4.13 5.04 3kg6A1 VAL 1776 HB 0.24 -0.05 0.16 -0.04 2.12 2.42 3kg6A1 VAL 1776 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.83 3kg6A1 VAL 1776 HG23 0.24 -0.01 -0.21 -0.04 0.95 0.93 3kg6A1 SER 1777 H 0.24 0.84 0.36 -0.55 8.46 9.36 3kg6A1 SER 1777 HA 0.22 0.19 1.02 -0.75 4.49 5.17 3kg6A1 SER 1777 HB2 0.11 -0.04 0.13 -0.04 3.95 4.10 3kg6A1 SER 1777 HB3 0.10 0.04 0.02 -0.04 3.93 4.05 3kg6A1 PHE 1778 H 0.28 0.70 0.39 -0.55 8.34 9.16 3kg6A1 PHE 1778 HA -0.53 0.09 0.58 -0.75 4.62 4.00 3kg6A1 PHE 1778 HB2 -0.04 0.03 0.11 -0.04 3.15 3.21 3kg6A1 PHE 1778 HB3 -0.05 -0.06 0.26 -0.04 3.06 3.18 3kg6A1 PHE 1778 HD2 -0.48 -0.02 -0.06 -0.04 7.28 6.68 3kg6A1 PHE 1778 HE2 -0.06 -0.04 -0.03 -0.04 7.38 7.21 3kg6A1 PHE 1778 HZ -0.03 0.00 0.03 -0.04 7.32 7.28 3kg6A1 ALA 1779 H -0.55 0.83 0.50 -0.55 8.40 8.64 3kg6A1 ALA 1779 HA -0.26 0.08 0.90 -0.75 4.34 4.30 3kg6A1 ALA 1779 HB3 -0.14 -0.01 -0.09 -0.04 1.41 1.13 3kg6A1 GLU 1780 H -0.26 0.16 0.11 -0.55 8.60 8.06 3kg6A1 GLU 1780 HA -0.28 0.04 0.31 -0.75 4.29 3.60 3kg6A1 GLU 1780 HB2 -0.07 0.02 0.07 -0.04 2.09 2.06 3kg6A1 GLU 1780 HB3 -0.10 0.02 0.15 -0.04 1.99 2.01 3kg6A1 GLU 1780 HG2 -0.10 0.04 0.04 -0.04 2.34 2.28 3kg6A1 GLU 1780 HG3 -0.07 0.03 0.02 -0.04 2.34 2.27 3kg6A1 ASN 1781 H -0.19 0.09 -0.04 -0.55 8.53 7.85 3kg6A1 ASN 1781 HA -0.06 0.07 0.32 -0.75 4.76 4.34 3kg6A1 ASN 1781 HB2 -0.07 0.03 0.15 -0.04 2.88 2.95 3kg6A1 ASN 1781 HB3 -0.08 -0.04 0.07 -0.04 2.79 2.70 3kg6A1 ASN 1781 HD21 -0.13 -0.00 -0.02 -0.04 7.03 6.84 3kg6A1 ASN 1781 HD22 -0.10 -0.01 0.02 -0.04 7.74 7.62 3kg6A1 ASN 1782 H -0.09 0.51 0.20 -0.55 8.53 8.61 3kg6A1 ASN 1782 HA 0.19 0.01 0.32 -0.75 4.76 4.53 3kg6A1 ASN 1782 HB2 0.13 -0.04 0.08 -0.04 2.88 3.01 3kg6A1 ASN 1782 HB3 0.06 0.07 0.04 -0.04 2.79 2.93 3kg6A1 ASN 1782 HD21 0.10 -0.04 0.04 -0.04 7.03 7.09 3kg6A1 ASN 1782 HD22 0.07 -0.00 0.06 -0.04 7.74 7.83 3kg6A1 SER 1783 H -0.32 0.43 -0.06 -0.55 8.46 7.97 3kg6A1 SER 1783 HA 0.26 0.17 0.77 -0.75 4.49 4.94 3kg6A1 SER 1783 HB2 0.14 0.03 0.09 -0.04 3.95 4.17 3kg6A1 SER 1783 HB3 0.01 0.09 -0.10 -0.04 3.93 3.88 3kg6A1 TYR 1784 H 0.41 0.75 0.40 -0.55 8.29 9.30 3kg6A1 TYR 1784 HA 0.12 0.16 1.15 -0.75 4.56 5.23 3kg6A1 TYR 1784 HB2 0.27 -0.02 0.04 -0.04 3.06 3.30 3kg6A1 TYR 1784 HB3 0.21 0.05 -0.17 -0.04 2.98 3.03 3kg6A1 TYR 1784 HD2 0.40 0.01 -0.45 -0.04 7.15 7.08 3kg6A1 TYR 1784 HE2 0.35 0.01 -0.18 -0.04 6.85 6.99 3kg6A1 LYS 1785 H 0.15 0.63 0.35 -0.55 8.42 9.00 3kg6A1 LYS 1785 HA 0.08 0.24 1.08 -0.75 4.32 4.97 3kg6A1 LYS 1785 HB2 0.02 -0.05 0.13 -0.04 1.87 1.93 3kg6A1 LYS 1785 HB3 0.07 -0.06 0.20 -0.04 1.79 1.96 3kg6A1 LYS 1785 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 3kg6A1 LYS 1785 HG3 -0.07 0.11 0.13 -0.04 1.46 1.60 3kg6A1 LYS 1785 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 3kg6A1 LYS 1785 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.58 3kg6A1 LYS 1785 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 3kg6A1 LYS 1785 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 3kg6A1 PHE 1786 H -0.04 0.54 0.25 -0.55 8.34 8.53 3kg6A1 PHE 1786 HA 0.11 0.37 1.17 -0.75 4.62 5.52 3kg6A1 PHE 1786 HB2 0.08 0.02 -0.03 -0.04 3.15 3.17 3kg6A1 PHE 1786 HB3 0.10 -0.02 -0.09 -0.04 3.06 3.01 3kg6A1 PHE 1786 HD2 0.07 0.03 -0.44 -0.04 7.28 6.90 3kg6A1 PHE 1786 HE2 0.06 0.05 -0.25 -0.04 7.38 7.19 3kg6A1 PHE 1786 HZ 0.07 -0.00 -0.28 -0.04 7.32 7.07 3kg6A1 GLU 1787 H 0.22 0.61 0.37 -0.55 8.60 9.26 3kg6A1 GLU 1787 HA -0.15 0.22 1.04 -0.75 4.29 4.64 3kg6A1 GLU 1787 HB2 0.17 -0.03 0.17 -0.04 2.09 2.36 3kg6A1 GLU 1787 HB3 -0.41 -0.00 0.04 -0.04 1.99 1.58 3kg6A1 GLU 1787 HG2 -0.13 0.04 0.04 -0.04 2.34 2.24 3kg6A1 GLU 1787 HG3 -0.01 -0.03 -0.40 -0.04 2.34 1.86 3kg6A1 ILE 1788 H -0.18 0.76 0.39 -0.55 8.25 8.68 3kg6A1 ILE 1788 HA 0.12 0.26 1.18 -0.75 4.18 4.98 3kg6A1 ILE 1788 HB 0.06 -0.12 0.18 -0.04 1.89 1.96 3kg6A1 ILE 1788 HG12 0.19 0.05 -0.15 -0.04 1.49 1.54 3kg6A1 ILE 1788 HG13 0.34 -0.07 -0.42 -0.04 1.21 1.02 3kg6A1 ILE 1788 HG23 0.20 0.01 -0.16 -0.04 0.93 0.94 3kg6A1 ILE 1788 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.99 3kg6A1 PHE 1789 H 0.30 0.78 0.40 -0.55 8.34 9.26 3kg6A1 PHE 1789 HA 0.23 0.27 1.11 -0.75 4.62 5.48 3kg6A1 PHE 1789 HB2 -0.01 0.05 0.12 -0.04 3.15 3.28 3kg6A1 PHE 1789 HB3 0.50 -0.02 -0.04 -0.04 3.06 3.46 3kg6A1 PHE 1789 HD2 0.04 0.10 -0.30 -0.04 7.28 7.09 3kg6A1 PHE 1789 HE2 -0.02 -0.00 -0.12 -0.04 7.38 7.19 3kg6A1 PHE 1789 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.14 3kg6A1 SER 1790 H 0.54 0.53 0.39 -0.55 8.46 9.37 3kg6A1 SER 1790 HA 0.47 0.19 0.44 -0.75 4.49 4.84 3kg6A1 SER 1790 HB2 0.11 0.13 0.28 -0.04 3.95 4.43 3kg6A1 SER 1790 HB3 0.16 -0.05 0.13 -0.04 3.93 4.13 3kg6A1 PRO 1791 HA -0.63 0.15 0.66 -0.51 4.44 4.11 3kg6A1 PRO 1791 HB2 -0.27 0.02 0.10 -0.04 2.28 2.08 3kg6A1 PRO 1791 HB3 -0.58 0.04 0.17 -0.04 2.02 1.61 3kg6A1 PRO 1791 HG2 -0.34 -0.01 0.15 -0.04 2.03 1.79 3kg6A1 PRO 1791 HG3 -1.34 -0.00 0.10 -0.04 2.03 0.74 3kg6A1 PRO 1791 HD2 -0.10 0.06 0.35 -0.04 3.68 3.95 3kg6A1 PRO 1791 HD3 -0.10 0.21 0.28 -0.04 3.65 4.01 3kg6A1 SER 1792 H -0.20 0.60 0.23 -0.55 8.46 8.54 3kg6A1 SER 1792 HA -0.01 0.14 0.51 -0.75 4.49 4.38 3kg6A1 SER 1792 HB2 -0.02 -0.04 -0.09 -0.04 3.95 3.77 3kg6A1 SER 1792 HB3 -0.06 0.12 0.73 -0.04 3.93 4.68 3kg6A1 PRO 1800 HA 0.02 -0.05 0.22 -0.51 4.44 4.12 3kg6A1 PRO 1800 HB2 0.06 0.05 -0.08 -0.04 2.28 2.27 3kg6A1 PRO 1800 HB3 0.05 -0.07 0.09 -0.04 2.02 2.05 3kg6A1 PRO 1800 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 3kg6A1 PRO 1800 HG3 0.03 -0.01 0.05 -0.04 2.03 2.05 3kg6A1 PRO 1800 HD2 0.02 0.01 0.05 -0.04 3.68 3.72 3kg6A1 PRO 1800 HD3 0.01 -0.01 0.05 -0.04 3.65 3.67 3kg6A1 GLN 1801 H 0.07 0.07 0.07 -0.55 8.47 8.13 3kg6A1 GLN 1801 HA -0.10 0.14 0.19 -0.75 4.36 3.84 3kg6A1 GLN 1801 HB2 0.18 -0.01 0.08 -0.04 2.15 2.36 3kg6A1 GLN 1801 HB3 -0.16 0.03 0.02 -0.04 2.02 1.88 3kg6A1 GLN 1801 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.35 3kg6A1 GLN 1801 HG3 0.06 -0.02 0.07 -0.04 2.39 2.46 3kg6A1 GLN 1801 HE21 0.02 0.00 0.00 -0.04 6.97 6.96 3kg6A1 GLN 1801 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3kg6A1 TRP 1802 H 0.26 0.08 -0.03 -0.55 7.97 7.73 3kg6A1 TRP 1802 HA 0.06 0.21 0.92 -0.75 4.62 5.05 3kg6A1 TRP 1802 HB2 -0.09 -0.06 -0.02 -0.04 3.23 3.03 3kg6A1 TRP 1802 HB3 0.08 0.07 -0.18 -0.04 3.23 3.17 3kg6A1 TRP 1802 HD1 -0.08 -0.09 -0.11 -0.04 7.22 6.90 3kg6A1 TRP 1802 HE1 -0.06 -0.01 -0.09 -0.04 10.20 10.01 3kg6A1 TRP 1802 HE3 0.15 0.00 -0.31 -0.04 7.59 7.38 3kg6A1 TRP 1802 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.29 3kg6A1 TRP 1802 HZ3 0.07 0.10 -0.18 -0.04 7.13 7.08 3kg6A1 TRP 1802 HH2 0.00 0.01 -0.10 -0.04 7.19 7.07 3kg6A1 VAL 1803 H 0.25 0.78 0.25 -0.55 8.24 8.96 3kg6A1 VAL 1803 HA 0.07 0.09 0.76 -0.75 4.13 4.30 3kg6A1 VAL 1803 HB -0.04 0.12 0.10 -0.04 2.12 2.26 3kg6A1 VAL 1803 HG13 -0.43 -0.01 -0.25 -0.04 0.97 0.23 3kg6A1 VAL 1803 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3kg6A1 LEU 1804 H -0.02 0.17 0.10 -0.55 8.37 8.08 3kg6A1 LEU 1804 HA -0.41 0.16 0.85 -0.75 4.35 4.19 3kg6A1 LEU 1804 HB2 -0.19 -0.01 0.00 -0.04 1.64 1.40 3kg6A1 LEU 1804 HB3 -0.11 -0.01 0.13 -0.04 1.64 1.61 3kg6A1 LEU 1804 HG -0.26 -0.00 -0.35 -0.04 1.64 0.98 3kg6A1 LEU 1804 HD13 -0.79 0.05 -0.02 -0.04 0.93 0.13 3kg6A1 LEU 1804 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 3kg6A1 HIS 1805 H -0.12 0.71 0.41 -0.55 8.41 8.87 3kg6A1 HIS 1805 HA -0.08 0.09 0.71 -0.75 4.63 4.60 3kg6A1 HIS 1805 HB2 -0.08 0.03 0.10 -0.04 3.26 3.27 3kg6A1 HIS 1805 HB3 -0.09 -0.01 0.03 -0.04 3.20 3.09 3kg6A1 HIS 1805 HD2 0.11 -0.03 -0.10 -0.04 6.97 6.91 3kg6A1 HIS 1805 HE1 0.07 0.06 -0.09 -0.04 7.75 7.75 3kg6A1 ALA 1806 H -0.20 0.31 0.33 -0.55 8.40 8.29 3kg6A1 ALA 1806 HA -0.21 0.35 0.99 -0.75 4.34 4.72 3kg6A1 ALA 1806 HB3 -0.47 -0.01 -0.02 -0.04 1.41 0.87 3kg6A1 GLN 1807 H -0.16 0.61 0.42 -0.55 8.47 8.79 3kg6A1 GLN 1807 HA -0.50 0.21 0.72 -0.75 4.36 4.04 3kg6A1 GLN 1807 HB2 -0.28 0.09 0.29 -0.04 2.15 2.21 3kg6A1 GLN 1807 HB3 -0.24 -0.04 0.05 -0.04 2.02 1.75 3kg6A1 GLN 1807 HG2 -0.15 -0.02 0.02 -0.04 2.40 2.21 3kg6A1 GLN 1807 HG3 -0.17 0.03 -0.05 -0.04 2.39 2.16 3kg6A1 GLN 1807 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 3kg6A1 GLN 1807 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 3kg6A1 GLY 1808 H -1.03 0.61 0.42 -0.55 8.43 7.89 3kg6A1 GLY 1808 HA2 -0.24 0.25 0.36 -0.51 4.01 3.87 3kg6A1 GLY 1808 HA3 -0.39 0.04 0.49 -0.51 4.01 3.64 3kg6A1 LYS 1809 H 0.13 0.72 0.33 -0.55 8.42 9.04 3kg6A1 LYS 1809 HA 0.18 0.28 1.17 -0.75 4.32 5.20 3kg6A1 LYS 1809 HB2 0.16 -0.03 -0.02 -0.04 1.87 1.94 3kg6A1 LYS 1809 HB3 0.28 0.01 -0.07 -0.04 1.79 1.97 3kg6A1 LYS 1809 HG2 0.06 -0.04 -0.08 -0.04 1.46 1.36 3kg6A1 LYS 1809 HG3 0.08 0.08 -0.02 -0.04 1.46 1.56 3kg6A1 LYS 1809 HD2 -0.02 -0.05 -0.35 -0.04 1.69 1.23 3kg6A1 LYS 1809 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 3kg6A1 LYS 1809 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 3kg6A1 LYS 1809 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.88 3kg6A1 ILE 1810 H 0.36 0.71 0.42 -0.55 8.25 9.20 3kg6A1 ILE 1810 HA 0.18 0.34 1.01 -0.75 4.18 4.96 3kg6A1 ILE 1810 HB 0.43 -0.06 0.05 -0.04 1.89 2.27 3kg6A1 ILE 1810 HG12 0.18 0.02 -0.14 -0.04 1.49 1.51 3kg6A1 ILE 1810 HG13 0.48 -0.06 -0.24 -0.04 1.21 1.35 3kg6A1 ILE 1810 HG23 0.18 0.00 0.02 -0.04 0.93 1.10 3kg6A1 ILE 1810 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 3kg6A1 TYR 1811 H -0.19 0.59 0.36 -0.55 8.29 8.50 3kg6A1 TYR 1811 HA -0.02 0.13 0.57 -0.75 4.56 4.49 3kg6A1 TYR 1811 HB2 -0.04 0.08 0.30 -0.04 3.06 3.37 3kg6A1 TYR 1811 HB3 0.04 -0.01 0.08 -0.04 2.98 3.05 3kg6A1 TYR 1811 HD2 0.01 0.10 -0.22 -0.04 7.15 7.00 3kg6A1 TYR 1811 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.65 3kg6A1 THR 1812 H 0.02 0.27 0.27 -0.55 8.28 8.29 3kg6A1 THR 1812 HA -0.22 0.41 1.10 -0.75 4.39 4.92 3kg6A1 THR 1812 HB -0.16 -0.03 -0.03 -0.04 4.32 4.06 3kg6A1 THR 1812 HG23 -0.87 -0.01 -0.22 -0.04 1.22 0.08 3kg6A1 GLU 1813 H -0.05 0.55 0.29 -0.55 8.60 8.84 3kg6A1 GLU 1813 HA 0.05 0.12 0.59 -0.75 4.29 4.30 3kg6A1 GLU 1813 HB2 0.07 0.01 0.14 -0.04 2.09 2.26 3kg6A1 GLU 1813 HB3 0.14 0.02 -0.07 -0.04 1.99 2.05 3kg6A1 GLU 1813 HG2 -0.03 0.06 -0.14 -0.04 2.34 2.19 3kg6A1 GLU 1813 HG3 0.03 0.07 -0.15 -0.04 2.34 2.25 3kg6A1 PRO 1814 HA 0.02 0.01 0.58 -0.51 4.44 4.53 3kg6A1 PRO 1814 HB2 0.02 0.01 -0.02 -0.04 2.28 2.26 3kg6A1 PRO 1814 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3kg6A1 PRO 1814 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 3kg6A1 PRO 1814 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 3kg6A1 PRO 1814 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 3kg6A1 PRO 1814 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 3kg6A1 THR 1815 H 0.02 0.11 0.17 -0.55 8.28 8.03 3kg6A1 THR 1815 HA 0.05 0.11 0.68 -0.75 4.39 4.47 3kg6A1 THR 1815 HB 0.02 -0.05 -0.03 -0.04 4.32 4.22 3kg6A1 THR 1815 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 3kg6A1 ARG 1816 H 0.04 0.16 0.12 -0.55 8.46 8.22 3kg6A1 ARG 1816 HA -0.00 0.00 0.52 -0.75 4.34 4.11 3kg6A1 ARG 1816 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.89 3kg6A1 ARG 1816 HB3 -0.05 0.18 0.01 -0.04 1.80 1.89 3kg6A1 ARG 1816 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 3kg6A1 ARG 1816 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 3kg6A1 ARG 1816 HD2 -0.13 -0.02 0.03 -0.04 3.22 3.06 3kg6A1 ARG 1816 HD3 -0.08 0.03 0.02 -0.04 3.22 3.15 3kg6A1 ASN 1817 H -0.00 0.11 0.20 -0.55 8.53 8.29 3kg6A1 ASN 1817 HA -0.00 0.14 0.57 -0.75 4.76 4.71 3kg6A1 ASN 1817 HB2 -0.00 -0.05 0.13 -0.04 2.88 2.91 3kg6A1 ASN 1817 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 3kg6A1 ASN 1817 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 3kg6A1 ASN 1817 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 3kg6A1 SER 1818 H -0.02 0.05 -0.06 -0.55 8.46 7.88 3kg6A1 SER 1818 HA -0.02 0.16 0.88 -0.75 4.49 4.75 3kg6A1 SER 1818 HB2 -0.03 0.07 -0.01 -0.04 3.95 3.94 3kg6A1 SER 1818 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 3kg6A1 GLN 1819 H -0.04 0.12 0.08 -0.55 8.47 8.08 3kg6A1 GLN 1819 HA -0.13 0.09 0.46 -0.75 4.36 4.03 3kg6A1 GLN 1819 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.07 3kg6A1 GLN 1819 HB3 -0.07 0.07 0.03 -0.04 2.02 2.01 3kg6A1 GLN 1819 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 3kg6A1 GLN 1819 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 3kg6A1 GLN 1819 HE21 0.05 0.07 -0.09 -0.04 6.97 6.96 3kg6A1 GLN 1819 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 3kg6A1 ALA 1820 H -0.20 0.13 0.19 -0.55 8.40 7.97 3kg6A1 ALA 1820 HA -0.08 0.09 0.59 -0.75 4.34 4.19 3kg6A1 ALA 1820 HB3 -0.12 0.02 0.09 -0.04 1.41 1.36 3kg6A1 LYS 1821 H -0.06 0.17 0.19 -0.55 8.42 8.16 3kg6A1 LYS 1821 HA -0.06 0.18 0.85 -0.75 4.32 4.54 3kg6A1 LYS 1821 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 3kg6A1 LYS 1821 HB3 -0.05 0.03 -0.05 -0.04 1.79 1.69 3kg6A1 LYS 1821 HG2 -0.05 0.08 -0.28 -0.04 1.46 1.17 3kg6A1 LYS 1821 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.31 3kg6A1 LYS 1821 HD2 -0.03 0.05 -0.08 -0.04 1.69 1.59 3kg6A1 LYS 1821 HD3 -0.04 -0.03 -0.22 -0.04 1.68 1.35 3kg6A1 LYS 1821 HE2 -0.02 -0.07 -0.09 -0.04 2.99 2.77 3kg6A1 LYS 1821 HE3 -0.03 0.07 -0.17 -0.04 2.99 2.82 3kg6A1 ILE 1822 H -0.07 0.50 0.22 -0.55 8.25 8.35 3kg6A1 ILE 1822 HA -0.09 0.13 0.79 -0.75 4.18 4.25 3kg6A1 ILE 1822 HB -0.16 0.13 0.03 -0.04 1.89 1.85 3kg6A1 ILE 1822 HG12 -0.28 0.00 -0.34 -0.04 1.49 0.83 3kg6A1 ILE 1822 HG13 -0.65 -0.01 -0.10 -0.04 1.21 0.41 3kg6A1 ILE 1822 HG23 -0.12 -0.03 -0.30 -0.04 0.93 0.44 3kg6A1 ILE 1822 HD13 -0.22 0.02 0.05 -0.04 0.88 0.68 3kg6A1 ASP 1823 H -0.00 0.21 0.05 -0.55 8.40 8.11 3kg6A1 ASP 1823 HA -0.05 0.10 0.55 -0.75 4.63 4.48 3kg6A1 ASP 1823 HB2 -0.04 0.09 0.12 -0.04 2.71 2.83 3kg6A1 ASP 1823 HB3 -0.05 0.01 0.20 -0.04 2.70 2.82 3kg6A1 LEU 1824 H -0.08 0.40 0.23 -0.55 8.37 8.37 3kg6A1 LEU 1824 HA -0.04 0.09 0.36 -0.75 4.35 4.01 3kg6A1 LEU 1824 HB2 -0.20 0.06 0.03 -0.04 1.64 1.49 3kg6A1 LEU 1824 HB3 -0.25 0.01 0.04 -0.04 1.64 1.41 3kg6A1 LEU 1824 HG -0.63 -0.05 -0.16 -0.04 1.64 0.76 3kg6A1 LEU 1824 HD13 -0.40 -0.01 -0.05 -0.04 0.93 0.43 3kg6A1 LEU 1824 HD23 -0.94 0.05 -0.02 -0.04 0.89 -0.07 3kg6A1 GLU 1825 H -0.13 0.13 -0.08 -0.55 8.60 7.97 3kg6A1 GLU 1825 HA -0.19 0.11 0.34 -0.75 4.29 3.79 3kg6A1 GLU 1825 HB2 -0.10 0.01 -0.06 -0.04 2.09 1.90 3kg6A1 GLU 1825 HB3 -0.12 0.07 0.02 -0.04 1.99 1.92 3kg6A1 GLU 1825 HG2 -0.11 -0.10 0.08 -0.04 2.34 2.16 3kg6A1 GLU 1825 HG3 -0.09 0.06 0.01 -0.04 2.34 2.27 3kg6A1 LYS 1826 H -0.10 0.07 -0.46 -0.55 8.42 7.38 3kg6A1 LYS 1826 HA -0.15 0.09 0.42 -0.75 4.32 3.92 3kg6A1 LYS 1826 HB2 -0.14 -0.07 0.06 -0.04 1.87 1.68 3kg6A1 LYS 1826 HB3 -0.23 0.20 0.07 -0.04 1.79 1.79 3kg6A1 LYS 1826 HG2 -0.28 0.02 -0.03 -0.04 1.46 1.12 3kg6A1 LYS 1826 HG3 -0.28 0.00 -0.06 -0.04 1.46 1.08 3kg6A1 LYS 1826 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 3kg6A1 LYS 1826 HD3 -0.12 -0.04 -0.00 -0.04 1.68 1.48 3kg6A1 LYS 1826 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 3kg6A1 LYS 1826 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.81 3kg6A1 TYR 1827 H 0.01 0.29 -0.22 -0.55 8.29 7.82 3kg6A1 TYR 1827 HA -0.07 0.06 0.48 -0.75 4.56 4.28 3kg6A1 TYR 1827 HB2 -0.12 0.06 0.11 -0.04 3.06 3.07 3kg6A1 TYR 1827 HB3 -0.04 0.01 -0.07 -0.04 2.98 2.83 3kg6A1 TYR 1827 HD2 -0.04 0.11 -0.07 -0.04 7.15 7.11 3kg6A1 TYR 1827 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 3kg6A1 GLN 1828 H -0.15 0.63 -0.04 -0.55 8.47 8.37 3kg6A1 GLN 1828 HA -0.37 0.08 0.40 -0.75 4.36 3.72 3kg6A1 GLN 1828 HB2 -0.29 0.01 0.05 -0.04 2.15 1.89 3kg6A1 GLN 1828 HB3 -0.39 -0.00 -0.01 -0.04 2.02 1.58 3kg6A1 GLN 1828 HG2 -0.62 -0.01 -0.04 -0.04 2.40 1.69 3kg6A1 GLN 1828 HG3 -0.48 0.04 -0.04 -0.04 2.39 1.87 3kg6A1 GLN 1828 HE21 -0.92 -0.01 -0.05 -0.04 6.97 5.95 3kg6A1 GLN 1828 HE22 -2.28 -0.00 -0.07 -0.04 7.69 5.30 3kg6A1 ALA 1829 H -0.15 0.16 -0.65 -0.55 8.40 7.21 3kg6A1 ALA 1829 HA -0.14 0.13 0.62 -0.75 4.34 4.20 3kg6A1 ALA 1829 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 3kg6A1 GLU 1830 H -0.12 0.32 -0.07 -0.55 8.60 8.19 3kg6A1 GLU 1830 HA -0.06 0.07 0.57 -0.75 4.29 4.12 3kg6A1 GLU 1830 HB2 -0.15 0.04 0.14 -0.04 2.09 2.08 3kg6A1 GLU 1830 HB3 -0.06 -0.07 0.03 -0.04 1.99 1.85 3kg6A1 GLU 1830 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 3kg6A1 GLU 1830 HG3 -0.14 0.03 0.03 -0.04 2.34 2.23 3kg6A1 CYS 1831 H -0.04 0.53 -0.28 -0.55 8.50 8.16 3kg6A1 CYS 1831 HA 0.08 0.09 0.59 -0.75 4.58 4.58 3kg6A1 CYS 1831 HB2 0.05 0.10 0.01 -0.04 2.97 3.09 3kg6A1 CYS 1831 HB3 0.21 -0.09 -0.41 -0.04 2.97 2.65 3kg6A1 SER 1832 H 0.05 0.21 -0.04 -0.55 8.46 8.14 3kg6A1 SER 1832 HA 0.01 0.19 0.52 -0.75 4.49 4.46 3kg6A1 SER 1832 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 3kg6A1 SER 1832 HB3 0.04 -0.07 0.03 -0.04 3.93 3.89 3kg6A1 GLN 1833 H 0.14 0.40 0.11 -0.55 8.47 8.57 3kg6A1 GLN 1833 HA 0.12 0.04 0.57 -0.75 4.36 4.33 3kg6A1 GLN 1833 HB2 0.08 -0.03 0.14 -0.04 2.15 2.30 3kg6A1 GLN 1833 HB3 0.09 0.06 0.26 -0.04 2.02 2.39 3kg6A1 GLN 1833 HG2 0.05 0.06 -0.17 -0.04 2.40 2.29 3kg6A1 GLN 1833 HG3 0.06 -0.04 0.02 -0.04 2.39 2.39 3kg6A1 GLN 1833 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 3kg6A1 GLN 1833 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 3kg6A1 ALA 1834 H 0.15 0.18 0.28 -0.55 8.40 8.46 3kg6A1 ALA 1834 HA -0.22 0.12 0.58 -0.75 4.34 4.06 3kg6A1 ALA 1834 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 3kg6A1 ILE 1835 H -0.33 0.92 0.48 -0.55 8.25 8.77 3kg6A1 ILE 1835 HA -0.12 0.10 0.89 -0.75 4.18 4.29 3kg6A1 ILE 1835 HB -0.39 -0.02 0.00 -0.04 1.89 1.43 3kg6A1 ILE 1835 HG12 -0.20 0.07 -0.15 -0.04 1.49 1.17 3kg6A1 ILE 1835 HG13 -0.62 0.01 -0.15 -0.04 1.21 0.41 3kg6A1 ILE 1835 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.58 3kg6A1 ILE 1835 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.70 3kg6A1 GLU 1836 H -0.07 0.15 0.12 -0.55 8.60 8.26 3kg6A1 GLU 1836 HA -0.12 0.13 0.61 -0.75 4.29 4.16 3kg6A1 GLU 1836 HB2 -0.04 0.11 0.13 -0.04 2.09 2.25 3kg6A1 GLU 1836 HB3 -0.01 -0.15 0.08 -0.04 1.99 1.87 3kg6A1 GLU 1836 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 3kg6A1 GLU 1836 HG3 -0.03 -0.13 0.11 -0.04 2.34 2.25 3kg6A1 ILE 1837 H -0.07 0.20 0.23 -0.55 8.25 8.06 3kg6A1 ILE 1837 HA -0.05 0.14 0.28 -0.75 4.18 3.80 3kg6A1 ILE 1837 HB 0.01 -0.08 0.18 -0.04 1.89 1.96 3kg6A1 ILE 1837 HG12 -0.13 -0.09 0.18 -0.04 1.49 1.41 3kg6A1 ILE 1837 HG13 -0.08 0.27 0.06 -0.04 1.21 1.42 3kg6A1 ILE 1837 HG23 0.18 0.02 -0.04 -0.04 0.93 1.05 3kg6A1 ILE 1837 HD13 -0.20 -0.04 -0.27 -0.04 0.88 0.34 3kg6A1 GLU 1838 H 0.05 0.10 -0.01 -0.55 8.60 8.19 3kg6A1 GLU 1838 HA 0.18 0.12 0.42 -0.75 4.29 4.26 3kg6A1 GLU 1838 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 3kg6A1 GLU 1838 HB3 0.04 -0.00 0.04 -0.04 1.99 2.03 3kg6A1 GLU 1838 HG2 0.05 0.02 -0.06 -0.04 2.34 2.30 3kg6A1 GLU 1838 HG3 0.07 0.01 0.09 -0.04 2.34 2.47 3kg6A1 GLU 1839 H 0.05 0.06 -0.32 -0.55 8.60 7.85 3kg6A1 GLU 1839 HA 0.05 0.06 0.52 -0.75 4.29 4.17 3kg6A1 GLU 1839 HB2 0.02 -0.06 0.08 -0.04 2.09 2.10 3kg6A1 GLU 1839 HB3 0.03 0.14 0.08 -0.04 1.99 2.19 3kg6A1 GLU 1839 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 3kg6A1 GLU 1839 HG3 0.04 0.05 -0.12 -0.04 2.34 2.27 3kg6A1 HIS 1840 H 0.11 0.43 -0.16 -0.55 8.41 8.25 3kg6A1 HIS 1840 HA 0.07 0.05 0.41 -0.75 4.63 4.41 3kg6A1 HIS 1840 HB2 -0.08 0.01 0.03 -0.04 3.26 3.17 3kg6A1 HIS 1840 HB3 -0.21 0.22 0.19 -0.04 3.20 3.36 3kg6A1 HIS 1840 HD2 -2.35 -0.02 -0.12 -0.04 6.97 4.44 3kg6A1 HIS 1840 HE1 0.41 0.23 -0.02 -0.04 7.75 8.33 3kg6A1 TYR 1841 H 0.17 0.35 -0.16 -0.55 8.29 8.10 3kg6A1 TYR 1841 HA 0.09 0.10 0.52 -0.75 4.56 4.51 3kg6A1 TYR 1841 HB2 0.09 0.02 0.11 -0.04 3.06 3.24 3kg6A1 TYR 1841 HB3 0.08 -0.00 0.07 -0.04 2.98 3.09 3kg6A1 TYR 1841 HD2 0.16 0.02 0.00 -0.04 7.15 7.30 3kg6A1 TYR 1841 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.75 3kg6A1 ARG 1842 H 0.12 0.42 -0.12 -0.55 8.46 8.33 3kg6A1 ARG 1842 HA 0.06 0.05 0.62 -0.75 4.34 4.31 3kg6A1 ARG 1842 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 3kg6A1 ARG 1842 HB3 0.06 0.18 0.19 -0.04 1.80 2.18 3kg6A1 ARG 1842 HG2 0.03 -0.07 0.04 -0.04 1.67 1.62 3kg6A1 ARG 1842 HG3 0.02 0.12 -0.08 -0.04 1.67 1.69 3kg6A1 ARG 1842 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 3kg6A1 ARG 1842 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 3kg6A1 GLU 1843 H 0.01 0.59 -0.12 -0.55 8.60 8.53 3kg6A1 GLU 1843 HA -0.05 0.01 0.48 -0.75 4.29 3.98 3kg6A1 GLU 1843 HB2 -0.06 0.19 0.17 -0.04 2.09 2.35 3kg6A1 GLU 1843 HB3 -0.14 0.00 -0.04 -0.04 1.99 1.77 3kg6A1 GLU 1843 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.28 3kg6A1 GLU 1843 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3kg6A1 TYR 1844 H 0.04 0.32 -0.23 -0.55 8.29 7.87 3kg6A1 TYR 1844 HA -0.14 0.04 0.54 -0.75 4.56 4.25 3kg6A1 TYR 1844 HB2 -0.09 0.04 0.24 -0.04 3.06 3.21 3kg6A1 TYR 1844 HB3 -0.13 0.16 0.07 -0.04 2.98 3.04 3kg6A1 TYR 1844 HD2 -0.48 0.06 0.03 -0.04 7.15 6.72 3kg6A1 TYR 1844 HE2 -0.03 0.01 0.01 -0.04 6.85 6.79 3kg6A1 ARG 1845 H 0.05 0.39 -0.16 -0.55 8.46 8.19 3kg6A1 ARG 1845 HA -0.09 0.05 0.29 -0.75 4.34 3.84 3kg6A1 ARG 1845 HB2 0.00 0.09 0.22 -0.04 1.90 2.17 3kg6A1 ARG 1845 HB3 -0.04 -0.06 -0.03 -0.04 1.80 1.64 3kg6A1 ARG 1845 HG2 -0.05 -0.09 0.05 -0.04 1.67 1.54 3kg6A1 ARG 1845 HG3 0.03 0.17 0.16 -0.04 1.67 1.99 3kg6A1 ARG 1845 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3kg6A1 ARG 1845 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3kg6A1 SER 1846 H -0.05 0.46 -0.17 -0.55 8.46 8.16 3kg6A1 SER 1846 HA -0.06 0.02 0.44 -0.75 4.49 4.13 3kg6A1 SER 1846 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.90 3kg6A1 SER 1846 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.89 3kg6A1 LYS 1847 H -0.12 0.22 -0.60 -0.55 8.42 7.37 3kg6A1 LYS 1847 HA -0.12 0.12 0.63 -0.75 4.32 4.20 3kg6A1 LYS 1847 HB2 -0.19 0.09 0.12 -0.04 1.87 1.86 3kg6A1 LYS 1847 HB3 -0.16 -0.12 -0.06 -0.04 1.79 1.40 3kg6A1 LYS 1847 HG2 -0.13 0.04 -0.21 -0.04 1.46 1.12 3kg6A1 LYS 1847 HG3 -0.14 0.03 -0.09 -0.04 1.46 1.22 3kg6A1 LYS 1847 HD2 -0.37 0.05 -0.19 -0.04 1.69 1.14 3kg6A1 LYS 1847 HD3 -0.31 -0.04 -0.21 -0.04 1.68 1.08 3kg6A1 LYS 1847 HE2 -0.26 0.02 -0.05 -0.04 2.99 2.67 3kg6A1 LYS 1847 HE3 -0.14 -0.12 -0.26 -0.04 2.99 2.43 3kg6A1 GLY 1848 H -0.24 0.31 -0.14 -0.55 8.43 7.82 3kg6A1 GLY 1848 HA2 -0.51 0.01 0.26 -0.51 4.01 3.26 3kg6A1 GLY 1848 HA3 -1.20 0.17 0.88 -0.51 4.01 3.35 3kg6A1 ILE 1849 H -0.22 0.52 0.12 -0.55 8.25 8.11 3kg6A1 ILE 1849 HA -0.38 0.23 1.16 -0.75 4.18 4.43 3kg6A1 ILE 1849 HB -0.11 -0.01 0.11 -0.04 1.89 1.84 3kg6A1 ILE 1849 HG12 -0.22 0.01 -0.16 -0.04 1.49 1.08 3kg6A1 ILE 1849 HG13 -0.11 0.00 -0.17 -0.04 1.21 0.89 3kg6A1 ILE 1849 HG23 -1.14 -0.01 -0.20 -0.04 0.93 -0.46 3kg6A1 ILE 1849 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 3kg6A1 ASP 1850 H -0.30 0.49 0.12 -0.55 8.40 8.17 3kg6A1 ASP 1850 HA -0.14 0.12 0.79 -0.75 4.63 4.64 3kg6A1 ASP 1850 HB2 -0.13 0.00 -0.02 -0.04 2.71 2.52 3kg6A1 ASP 1850 HB3 -0.14 -0.04 0.13 -0.04 2.70 2.60 3kg6A1 TYR 1851 H -0.06 0.22 0.05 -0.55 8.29 7.96 3kg6A1 TYR 1851 HA -0.15 0.22 0.76 -0.75 4.56 4.64 3kg6A1 TYR 1851 HB2 0.04 -0.04 0.11 -0.04 3.06 3.12 3kg6A1 TYR 1851 HB3 -0.02 0.06 -0.09 -0.04 2.98 2.89 3kg6A1 TYR 1851 HD2 -0.19 0.05 0.04 -0.04 7.15 7.01 3kg6A1 TYR 1851 HE2 -0.87 -0.02 -0.04 -0.04 6.85 5.88 3kg6A1 GLY 1852 H 0.13 0.73 0.38 -0.55 8.43 9.13 3kg6A1 GLY 1852 HA2 -0.18 0.15 0.62 -0.51 4.01 4.09 3kg6A1 GLY 1852 HA3 -0.37 -0.05 0.40 -0.51 4.01 3.48 3kg6A1 SER 1853 H -0.09 0.16 0.13 -0.55 8.46 8.11 3kg6A1 SER 1853 HA -0.06 0.17 0.28 -0.75 4.49 4.13 3kg6A1 SER 1853 HB2 0.01 0.00 0.05 -0.04 3.95 3.96 3kg6A1 SER 1853 HB3 -0.01 0.07 0.11 -0.04 3.93 4.06 3kg6A1 SER 1854 H 0.72 0.08 -0.27 -0.55 8.46 8.44 3kg6A1 SER 1854 HA -0.13 0.02 0.35 -0.75 4.49 3.98 3kg6A1 SER 1854 HB2 0.01 0.10 -0.02 -0.04 3.95 4.01 3kg6A1 SER 1854 HB3 -0.30 -0.03 -0.01 -0.04 3.93 3.56 3kg6A1 PHE 1855 H 0.31 0.32 -0.35 -0.55 8.34 8.06 3kg6A1 PHE 1855 HA -0.15 0.12 0.71 -0.75 4.62 4.54 3kg6A1 PHE 1855 HB2 0.05 0.14 0.06 -0.04 3.15 3.36 3kg6A1 PHE 1855 HB3 -0.39 0.01 0.13 -0.04 3.06 2.77 3kg6A1 PHE 1855 HD2 0.07 -0.04 -0.10 -0.04 7.28 7.17 3kg6A1 PHE 1855 HE2 0.09 0.11 -0.17 -0.04 7.38 7.36 3kg6A1 PHE 1855 HZ 0.03 -0.02 -0.17 -0.04 7.32 7.13 3kg6A1 GLN 1856 H -0.09 0.33 -0.66 -0.55 8.47 7.50 3kg6A1 GLN 1856 HA -0.06 0.21 0.81 -0.75 4.36 4.56 3kg6A1 GLN 1856 HB2 -0.20 0.07 0.13 -0.04 2.15 2.10 3kg6A1 GLN 1856 HB3 -0.37 -0.05 0.15 -0.04 2.02 1.71 3kg6A1 GLN 1856 HG2 -1.60 0.02 -0.14 -0.04 2.40 0.65 3kg6A1 GLN 1856 HG3 -0.30 0.18 -0.40 -0.04 2.39 1.83 3kg6A1 GLN 1856 HE21 -0.19 -0.09 -0.10 -0.04 6.97 6.55 3kg6A1 GLN 1856 HE22 -0.20 0.29 -0.30 -0.04 7.69 7.44 3kg6A1 GLY 1857 H -0.12 0.22 -0.36 -0.55 8.43 7.62 3kg6A1 GLY 1857 HA2 -0.14 0.07 0.42 -0.51 4.01 3.85 3kg6A1 GLY 1857 HA3 -0.21 0.13 0.33 -0.51 4.01 3.75 3kg6A1 ILE 1858 H -0.04 0.42 -0.37 -0.55 8.25 7.71 3kg6A1 ILE 1858 HA -0.15 0.16 0.88 -0.75 4.18 4.32 3kg6A1 ILE 1858 HB -0.06 -0.03 -0.03 -0.04 1.89 1.73 3kg6A1 ILE 1858 HG12 -0.11 0.08 -0.23 -0.04 1.49 1.18 3kg6A1 ILE 1858 HG13 -0.05 -0.21 -0.57 -0.04 1.21 0.34 3kg6A1 ILE 1858 HG23 -0.20 -0.02 -0.27 -0.04 0.93 0.40 3kg6A1 ILE 1858 HD13 -0.20 0.03 -0.11 -0.04 0.88 0.57 3kg6A1 LYS 1859 H -0.17 0.47 0.08 -0.55 8.42 8.24 3kg6A1 LYS 1859 HA -0.10 0.04 0.56 -0.75 4.32 4.06 3kg6A1 LYS 1859 HB2 -0.18 0.02 0.05 -0.04 1.87 1.72 3kg6A1 LYS 1859 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 3kg6A1 LYS 1859 HG2 -0.09 -0.05 -0.07 -0.04 1.46 1.21 3kg6A1 LYS 1859 HG3 -0.14 0.07 -0.33 -0.04 1.46 1.03 3kg6A1 LYS 1859 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.54 3kg6A1 LYS 1859 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 3kg6A1 LYS 1859 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.86 3kg6A1 LYS 1859 HE3 -0.05 0.10 0.11 -0.04 2.99 3.10 3kg6A1 GLN 1860 H -0.23 0.32 0.24 -0.55 8.47 8.25 3kg6A1 GLN 1860 HA -0.39 0.17 0.72 -0.75 4.36 4.11 3kg6A1 GLN 1860 HB2 -0.29 -0.07 0.04 -0.04 2.15 1.79 3kg6A1 GLN 1860 HB3 -1.36 0.04 -0.00 -0.04 2.02 0.66 3kg6A1 GLN 1860 HG2 -0.31 0.05 0.16 -0.04 2.40 2.27 3kg6A1 GLN 1860 HG3 -0.15 -0.02 -0.21 -0.04 2.39 1.97 3kg6A1 GLN 1860 HE21 0.39 0.01 -0.02 -0.04 6.97 7.31 3kg6A1 GLN 1860 HE22 0.25 -0.04 -0.04 -0.04 7.69 7.82 3kg6A1 LEU 1861 H -0.75 0.30 0.20 -0.55 8.37 7.58 3kg6A1 LEU 1861 HA -0.22 0.21 1.09 -0.75 4.35 4.68 3kg6A1 LEU 1861 HB2 -0.32 -0.01 -0.20 -0.04 1.64 1.06 3kg6A1 LEU 1861 HB3 -0.39 0.04 0.04 -0.04 1.64 1.29 3kg6A1 LEU 1861 HG -0.49 -0.02 -0.22 -0.04 1.64 0.88 3kg6A1 LEU 1861 HD13 -0.17 0.05 -0.03 -0.04 0.93 0.74 3kg6A1 LEU 1861 HD23 -0.57 -0.01 -0.13 -0.04 0.89 0.13 3kg6A1 TRP 1862 H 0.25 0.83 0.41 -0.55 7.97 8.91 3kg6A1 TRP 1862 HA -0.04 0.19 0.97 -0.75 4.62 4.99 3kg6A1 TRP 1862 HB2 0.06 -0.08 0.01 -0.04 3.23 3.18 3kg6A1 TRP 1862 HB3 0.03 0.09 -0.30 -0.04 3.23 3.01 3kg6A1 TRP 1862 HD1 0.02 0.03 -0.43 -0.04 7.22 6.80 3kg6A1 TRP 1862 HE1 0.04 -0.03 -0.04 -0.04 10.20 10.13 3kg6A1 TRP 1862 HE3 0.16 0.08 -0.21 -0.04 7.59 7.58 3kg6A1 TRP 1862 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 3kg6A1 TRP 1862 HZ3 0.34 -0.07 -0.14 -0.04 7.13 7.21 3kg6A1 TRP 1862 HH2 0.20 -0.03 -0.06 -0.04 7.19 7.26 3kg6A1 LYS 1863 H 0.18 0.66 0.21 -0.55 8.42 8.91 3kg6A1 LYS 1863 HA 0.13 0.13 1.02 -0.75 4.32 4.86 3kg6A1 LYS 1863 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.79 3kg6A1 LYS 1863 HB3 0.08 -0.05 0.15 -0.04 1.79 1.93 3kg6A1 LYS 1863 HG2 0.11 0.17 0.01 -0.04 1.46 1.71 3kg6A1 LYS 1863 HG3 0.18 0.24 0.19 -0.04 1.46 2.03 3kg6A1 LYS 1863 HD2 0.19 -0.08 0.01 -0.04 1.69 1.77 3kg6A1 LYS 1863 HD3 0.10 -0.13 -0.01 -0.04 1.68 1.59 3kg6A1 LYS 1863 HE2 0.09 -0.01 0.02 -0.04 2.99 3.06 3kg6A1 LYS 1863 HE3 0.14 0.22 0.05 -0.04 2.99 3.35 3kg6A1 GLY 1864 H 0.13 0.60 0.15 -0.55 8.43 8.76 3kg6A1 GLY 1864 HA2 0.08 0.11 0.94 -0.51 4.01 4.63 3kg6A1 GLY 1864 HA3 0.09 0.01 0.32 -0.51 4.01 3.91 3kg6A1 GLN 1865 H 0.04 0.20 0.18 -0.55 8.47 8.34 3kg6A1 GLN 1865 HA 0.05 0.18 0.87 -0.75 4.36 4.70 3kg6A1 GLN 1865 HB2 0.02 -0.02 0.23 -0.04 2.15 2.34 3kg6A1 GLN 1865 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 3kg6A1 GLN 1865 HG2 0.03 0.05 0.03 -0.04 2.40 2.47 3kg6A1 GLN 1865 HG3 0.03 -0.03 0.02 -0.04 2.39 2.38 3kg6A1 GLN 1865 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 3kg6A1 GLN 1865 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 3kg6A1 GLY 1866 H 0.05 0.30 0.20 -0.55 8.43 8.44 3kg6A1 GLY 1866 HA2 0.04 0.31 0.48 -0.51 4.01 4.34 3kg6A1 GLY 1866 HA3 0.05 -0.02 0.54 -0.51 4.01 4.07 3kg6A1 LYS 1867 H 0.09 0.18 -0.59 -0.55 8.42 7.55 3kg6A1 LYS 1867 HA 0.14 0.31 0.96 -0.75 4.32 4.97 3kg6A1 LYS 1867 HB2 0.13 -0.12 -0.16 -0.04 1.87 1.69 3kg6A1 LYS 1867 HB3 0.24 -0.02 -0.02 -0.04 1.79 1.95 3kg6A1 LYS 1867 HG2 0.31 -0.02 -0.00 -0.04 1.46 1.70 3kg6A1 LYS 1867 HG3 0.13 0.09 -0.45 -0.04 1.46 1.19 3kg6A1 LYS 1867 HD2 0.05 0.04 -0.07 -0.04 1.69 1.67 3kg6A1 LYS 1867 HD3 0.06 -0.07 -0.08 -0.04 1.68 1.54 3kg6A1 LYS 1867 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 3kg6A1 LYS 1867 HE3 0.06 0.05 -0.03 -0.04 2.99 3.03 3kg6A1 ALA 1868 H 0.14 0.55 0.33 -0.55 8.40 8.88 3kg6A1 ALA 1868 HA 0.17 0.08 0.58 -0.75 4.34 4.41 3kg6A1 ALA 1868 HB3 0.17 0.02 -0.09 -0.04 1.41 1.46 3kg6A1 LEU 1869 H 0.22 0.70 0.27 -0.55 8.37 9.02 3kg6A1 LEU 1869 HA 0.21 0.31 1.12 -0.75 4.35 5.24 3kg6A1 LEU 1869 HB2 0.21 -0.02 -0.16 -0.04 1.64 1.62 3kg6A1 LEU 1869 HB3 0.34 0.01 0.02 -0.04 1.64 1.96 3kg6A1 LEU 1869 HG 0.63 -0.04 -0.33 -0.04 1.64 1.85 3kg6A1 LEU 1869 HD13 0.25 0.01 -0.10 -0.04 0.93 1.05 3kg6A1 LEU 1869 HD23 -0.12 0.01 -0.24 -0.04 0.89 0.50 3kg6A1 GLY 1870 H 0.26 0.69 0.39 -0.55 8.43 9.22 3kg6A1 GLY 1870 HA2 0.12 0.23 1.15 -0.51 4.01 5.00 3kg6A1 GLY 1870 HA3 0.05 0.02 0.35 -0.51 4.01 3.93 3kg6A1 GLU 1871 H 0.02 0.59 0.30 -0.55 8.60 8.95 3kg6A1 GLU 1871 HA -0.85 0.12 0.95 -0.75 4.29 3.76 3kg6A1 GLU 1871 HB2 -0.31 0.02 0.13 -0.04 2.09 1.89 3kg6A1 GLU 1871 HB3 -0.26 -0.24 0.29 -0.04 1.99 1.73 3kg6A1 GLU 1871 HG2 -0.59 0.14 -0.03 -0.04 2.34 1.82 3kg6A1 GLU 1871 HG3 -1.66 0.01 0.06 -0.04 2.34 0.71 3kg6A1 MET 1872 H -0.40 0.61 0.36 -0.55 8.47 8.49 3kg6A1 MET 1872 HA -0.21 0.18 0.63 -0.75 4.52 4.36 3kg6A1 MET 1872 HB2 -0.27 -0.11 0.05 -0.04 2.15 1.78 3kg6A1 MET 1872 HB3 -0.31 0.11 0.12 -0.04 2.03 1.90 3kg6A1 MET 1872 HG2 -0.12 0.05 -0.17 -0.04 2.63 2.34 3kg6A1 MET 1872 HG3 -0.12 -0.04 -0.14 -0.04 2.56 2.22 3kg6A1 MET 1872 HE3 -0.12 0.01 -0.24 -0.04 2.10 1.72 3kg6A1 ALA 1873 H -0.25 0.72 0.09 -0.55 8.40 8.41 3kg6A1 ALA 1873 HA -0.09 0.12 0.70 -0.75 4.34 4.32 3kg6A1 ALA 1873 HB3 -0.10 -0.01 -0.16 -0.04 1.41 1.10 3kg6A1 PHE 1874 H 0.14 0.17 0.04 -0.55 8.34 8.14 3kg6A1 PHE 1874 HA -0.15 0.23 0.87 -0.75 4.62 4.81 3kg6A1 PHE 1874 HB2 -0.09 -0.04 0.14 -0.04 3.15 3.12 3kg6A1 PHE 1874 HB3 -0.11 0.02 -0.02 -0.04 3.06 2.91 3kg6A1 PHE 1874 HD2 -0.10 -0.08 -0.06 -0.04 7.28 6.99 3kg6A1 PHE 1874 HE2 -0.06 -0.10 -0.20 -0.04 7.38 6.98 3kg6A1 PHE 1874 HZ -0.03 0.04 -0.46 -0.04 7.32 6.83 3kg6A1 PRO 1875 HA -0.06 0.04 0.42 -0.51 4.44 4.33 3kg6A1 PRO 1875 HB2 -0.17 -0.13 0.06 -0.04 2.28 1.99 3kg6A1 PRO 1875 HB3 -0.10 0.07 -0.03 -0.04 2.02 1.91 3kg6A1 PRO 1875 HG2 -0.26 0.26 0.07 -0.04 2.03 2.06 3kg6A1 PRO 1875 HG3 -0.16 0.11 -0.14 -0.04 2.03 1.80 3kg6A1 PRO 1875 HD2 -0.25 0.05 0.15 -0.04 3.68 3.59 3kg6A1 PRO 1875 HD3 -0.23 0.33 -0.09 -0.04 3.65 3.62 3kg6A1 GLU 1876 H -0.03 0.18 0.21 -0.55 8.60 8.41 3kg6A1 GLU 1876 HA -0.02 0.12 0.35 -0.75 4.29 3.99 3kg6A1 GLU 1876 HB2 -0.02 0.04 0.19 -0.04 2.09 2.26 3kg6A1 GLU 1876 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.98 3kg6A1 GLU 1876 HG2 -0.02 0.02 0.09 -0.04 2.34 2.40 3kg6A1 GLU 1876 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 3kg6A1 GLU 1877 H -0.04 0.06 -0.30 -0.55 8.60 7.77 3kg6A1 GLU 1877 HA -0.02 0.10 0.32 -0.75 4.29 3.93 3kg6A1 GLU 1877 HB2 -0.04 0.03 0.01 -0.04 2.09 2.05 3kg6A1 GLU 1877 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 3kg6A1 GLU 1877 HG2 -0.08 -0.09 -0.16 -0.04 2.34 1.97 3kg6A1 GLU 1877 HG3 -0.12 0.02 -0.19 -0.04 2.34 2.02 3kg6A1 LEU 1878 H -0.10 0.58 -0.38 -0.55 8.37 7.93 3kg6A1 LEU 1878 HA -0.08 0.11 0.62 -0.75 4.35 4.25 3kg6A1 LEU 1878 HB2 -0.26 0.18 -0.01 -0.04 1.64 1.51 3kg6A1 LEU 1878 HB3 -0.49 -0.06 0.03 -0.04 1.64 1.08 3kg6A1 LEU 1878 HG -0.27 -0.07 -0.08 -0.04 1.64 1.18 3kg6A1 LEU 1878 HD13 -0.79 0.02 -0.01 -0.04 0.93 0.11 3kg6A1 LEU 1878 HD23 -0.29 -0.01 -0.09 -0.04 0.89 0.46 3kg6A1 THR 1879 H -0.04 0.41 -0.14 -0.55 8.28 7.96 3kg6A1 THR 1879 HA -0.03 0.05 0.21 -0.75 4.39 3.86 3kg6A1 THR 1879 HB -0.05 0.00 0.02 -0.04 4.32 4.25 3kg6A1 THR 1879 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.13 3kg6A1 ALA 1880 H -0.01 0.16 -0.29 -0.55 8.40 7.72 3kg6A1 ALA 1880 HA -0.00 0.12 0.46 -0.75 4.34 4.17 3kg6A1 ALA 1880 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 3kg6A1 GLN 1881 H 0.05 0.31 -0.19 -0.55 8.47 8.09 3kg6A1 GLN 1881 HA 0.08 0.19 0.74 -0.75 4.36 4.61 3kg6A1 GLN 1881 HB2 0.28 -0.02 0.14 -0.04 2.15 2.50 3kg6A1 GLN 1881 HB3 0.13 0.01 0.05 -0.04 2.02 2.17 3kg6A1 GLN 1881 HG2 0.08 -0.00 0.11 -0.04 2.40 2.55 3kg6A1 GLN 1881 HG3 0.19 0.08 -0.05 -0.04 2.39 2.57 3kg6A1 GLN 1881 HE21 0.28 -0.15 -0.01 -0.04 6.97 7.05 3kg6A1 GLN 1881 HE22 0.10 0.14 0.04 -0.04 7.69 7.92 3kg6A1 LEU 1882 H 0.07 0.33 -0.37 -0.55 8.37 7.85 3kg6A1 LEU 1882 HA 0.23 -0.03 0.35 -0.75 4.35 4.15 3kg6A1 LEU 1882 HB2 0.03 0.18 0.07 -0.04 1.64 1.88 3kg6A1 LEU 1882 HB3 0.07 0.02 -0.00 -0.04 1.64 1.69 3kg6A1 LEU 1882 HG 0.01 0.16 -0.09 -0.04 1.64 1.67 3kg6A1 LEU 1882 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 3kg6A1 LEU 1882 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 3kg6A1 ALA 1883 H 0.05 0.17 -0.31 -0.55 8.40 7.77 3kg6A1 ALA 1883 HA 0.04 0.13 0.50 -0.75 4.34 4.25 3kg6A1 ALA 1883 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3kg6A1 ASP 1884 H 0.05 0.24 -0.43 -0.55 8.40 7.71 3kg6A1 ASP 1884 HA -0.11 0.13 0.44 -0.75 4.63 4.35 3kg6A1 ASP 1884 HB2 -0.25 0.13 0.09 -0.04 2.71 2.63 3kg6A1 ASP 1884 HB3 -0.41 -0.05 0.12 -0.04 2.70 2.32 3kg6A1 TYR 1885 H 0.14 0.34 -0.53 -0.55 8.29 7.69 3kg6A1 TYR 1885 HA 0.09 0.14 0.86 -0.75 4.56 4.90 3kg6A1 TYR 1885 HB2 0.01 0.06 -0.12 -0.04 3.06 2.97 3kg6A1 TYR 1885 HB3 -0.01 -0.14 -0.34 -0.04 2.98 2.45 3kg6A1 TYR 1885 HD2 -0.01 0.13 -0.09 -0.04 7.15 7.15 3kg6A1 TYR 1885 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 3kg6A1 GLN 1886 H 0.20 0.09 0.04 -0.55 8.47 8.25 3kg6A1 GLN 1886 HA 0.07 0.18 0.61 -0.75 4.36 4.46 3kg6A1 GLN 1886 HB2 0.09 -0.11 0.08 -0.04 2.15 2.16 3kg6A1 GLN 1886 HB3 0.04 0.03 -0.07 -0.04 2.02 1.97 3kg6A1 GLN 1886 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.28 3kg6A1 GLN 1886 HG3 -0.02 0.05 -0.21 -0.04 2.39 2.16 3kg6A1 GLN 1886 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 3kg6A1 GLN 1886 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.53 3kg6A1 LEU 1887 H 0.13 0.13 -0.07 -0.55 8.37 8.02 3kg6A1 LEU 1887 HA 0.08 0.15 0.41 -0.75 4.35 4.24 3kg6A1 LEU 1887 HB2 0.10 0.13 -0.14 -0.04 1.64 1.70 3kg6A1 LEU 1887 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.66 3kg6A1 LEU 1887 HG -0.01 -0.02 -0.34 -0.04 1.64 1.23 3kg6A1 LEU 1887 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3kg6A1 LEU 1887 HD23 0.15 -0.00 -0.14 -0.04 0.89 0.86 3kg6A1 HIS 1888 H 0.03 0.22 -0.03 -0.55 8.41 8.09 3kg6A1 HIS 1888 HA -0.69 0.13 0.27 -0.75 4.63 3.59 3kg6A1 HIS 1888 HB2 -0.28 0.14 0.07 -0.04 3.26 3.15 3kg6A1 HIS 1888 HB3 -0.35 -0.12 0.07 -0.04 3.20 2.76 3kg6A1 HIS 1888 HD2 -0.36 0.11 -0.15 -0.04 6.97 6.52 3kg6A1 HIS 1888 HE1 -2.14 0.01 -0.07 -0.04 7.75 5.50 3kg6A1 PRO 1889 HA -0.28 0.11 0.24 -0.51 4.44 4.00 3kg6A1 PRO 1889 HB2 -0.31 0.05 -0.10 -0.04 2.28 1.87 3kg6A1 PRO 1889 HB3 -0.29 -0.06 -0.26 -0.04 2.02 1.37 3kg6A1 PRO 1889 HG2 -0.25 0.08 0.01 -0.04 2.03 1.82 3kg6A1 PRO 1889 HG3 -0.21 0.12 0.01 -0.04 2.03 1.91 3kg6A1 PRO 1889 HD2 -1.67 0.07 0.12 -0.04 3.68 2.16 3kg6A1 PRO 1889 HD3 -0.91 0.18 0.16 -0.04 3.65 3.04 3kg6A1 ALA 1890 H -0.15 0.12 -0.35 -0.55 8.40 7.46 3kg6A1 ALA 1890 HA -0.73 0.11 0.46 -0.75 4.34 3.42 3kg6A1 ALA 1890 HB3 -1.04 0.07 -0.06 -0.04 1.41 0.34 3kg6A1 LEU 1891 H -0.30 0.21 -0.21 -0.55 8.37 7.53 3kg6A1 LEU 1891 HA -0.32 0.14 0.48 -0.75 4.35 3.90 3kg6A1 LEU 1891 HB2 -0.18 0.08 -0.01 -0.04 1.64 1.49 3kg6A1 LEU 1891 HB3 -0.30 0.04 0.00 -0.04 1.64 1.34 3kg6A1 LEU 1891 HG -0.32 -0.14 0.02 -0.04 1.64 1.17 3kg6A1 LEU 1891 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 3kg6A1 LEU 1891 HD23 -0.46 0.02 0.00 -0.04 0.89 0.41 3kg6A1 LEU 1892 H -0.22 0.33 -0.25 -0.55 8.37 7.68 3kg6A1 LEU 1892 HA -0.11 0.12 0.53 -0.75 4.35 4.14 3kg6A1 LEU 1892 HB2 -0.15 0.05 -0.09 -0.04 1.64 1.41 3kg6A1 LEU 1892 HB3 -0.35 0.03 -0.03 -0.04 1.64 1.24 3kg6A1 LEU 1892 HG -0.65 -0.04 -0.16 -0.04 1.64 0.74 3kg6A1 LEU 1892 HD13 0.10 0.00 -0.07 -0.04 0.93 0.92 3kg6A1 LEU 1892 HD23 -0.36 0.00 -0.11 -0.04 0.89 0.39 3kg6A1 ASP 1893 H -0.24 0.43 -0.21 -0.55 8.40 7.83 3kg6A1 ASP 1893 HA -0.28 -0.01 0.42 -0.75 4.63 4.01 3kg6A1 ASP 1893 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 3kg6A1 ASP 1893 HB3 0.17 0.07 0.13 -0.04 2.70 3.04 3kg6A1 ALA 1894 H -0.13 0.45 -0.29 -0.55 8.40 7.89 3kg6A1 ALA 1894 HA -0.06 0.09 0.40 -0.75 4.34 4.02 3kg6A1 ALA 1894 HB3 -0.13 0.03 -0.04 -0.04 1.41 1.23 3kg6A1 ALA 1895 H -0.03 0.21 -0.59 -0.55 8.40 7.45 3kg6A1 ALA 1895 HA 0.06 0.06 0.50 -0.75 4.34 4.20 3kg6A1 ALA 1895 HB3 0.10 0.04 0.04 -0.04 1.41 1.55 3kg6A1 PHE 1896 H 0.33 0.54 -0.03 -0.55 8.34 8.63 3kg6A1 PHE 1896 HA 0.04 -0.02 0.37 -0.75 4.62 4.26 3kg6A1 PHE 1896 HB2 0.05 0.13 0.19 -0.04 3.15 3.48 3kg6A1 PHE 1896 HB3 0.08 -0.00 -0.02 -0.04 3.06 3.08 3kg6A1 PHE 1896 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.22 3kg6A1 PHE 1896 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.18 3kg6A1 PHE 1896 HZ -0.11 -0.00 -0.13 -0.04 7.32 7.04 3kg6A1 GLN 1897 H 0.17 0.35 -0.56 -0.55 8.47 7.88 3kg6A1 GLN 1897 HA 0.27 0.03 0.32 -0.75 4.36 4.22 3kg6A1 GLN 1897 HB2 0.06 0.26 0.03 -0.04 2.15 2.46 3kg6A1 GLN 1897 HB3 0.26 -0.05 -0.02 -0.04 2.02 2.17 3kg6A1 GLN 1897 HG2 -0.12 -0.04 -0.00 -0.04 2.40 2.20 3kg6A1 GLN 1897 HG3 -0.02 0.15 -0.02 -0.04 2.39 2.46 3kg6A1 GLN 1897 HE21 -0.40 0.57 0.10 -0.04 6.97 7.20 3kg6A1 GLN 1897 HE22 -0.45 -0.12 -0.21 -0.04 7.69 6.87 3kg6A1 ILE 1898 H 0.16 0.47 -0.51 -0.55 8.25 7.82 3kg6A1 ILE 1898 HA 0.42 0.14 0.61 -0.75 4.18 4.59 3kg6A1 ILE 1898 HB 0.14 -0.04 -0.06 -0.04 1.89 1.89 3kg6A1 ILE 1898 HG12 0.11 0.37 -0.05 -0.04 1.49 1.88 3kg6A1 ILE 1898 HG13 0.12 -0.04 -0.50 -0.04 1.21 0.75 3kg6A1 ILE 1898 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 3kg6A1 ILE 1898 HD13 0.11 -0.06 -0.40 -0.04 0.88 0.49 3kg6A1 VAL 1899 H 0.13 0.45 -0.28 -0.55 8.24 7.99 3kg6A1 VAL 1899 HA 0.05 -0.00 0.21 -0.75 4.13 3.63 3kg6A1 VAL 1899 HB 0.01 0.19 0.07 -0.04 2.12 2.35 3kg6A1 VAL 1899 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.58 3kg6A1 VAL 1899 HG23 -0.09 -0.01 -0.05 -0.04 0.95 0.76 3kg6A1 SER 1900 H 0.02 0.22 -0.26 -0.55 8.46 7.90 3kg6A1 SER 1900 HA -0.13 0.02 0.33 -0.75 4.49 3.95 3kg6A1 SER 1900 HB2 -0.22 0.09 0.06 -0.04 3.95 3.84 3kg6A1 SER 1900 HB3 -0.05 -0.04 0.08 -0.04 3.93 3.88 3kg6A1 TYR 1901 H 0.06 0.25 -0.52 -0.55 8.29 7.53 3kg6A1 TYR 1901 HA 0.03 0.15 0.50 -0.75 4.56 4.49 3kg6A1 TYR 1901 HB2 0.06 0.13 0.05 -0.04 3.06 3.25 3kg6A1 TYR 1901 HB3 0.06 -0.05 0.09 -0.04 2.98 3.04 3kg6A1 TYR 1901 HD2 0.06 0.02 0.01 -0.04 7.15 7.20 3kg6A1 TYR 1901 HE2 0.15 0.02 -0.04 -0.04 6.85 6.94 3kg6A1 ALA 1902 H 0.08 0.43 -0.38 -0.55 8.40 7.98 3kg6A1 ALA 1902 HA 0.09 0.16 0.50 -0.75 4.34 4.33 3kg6A1 ALA 1902 HB3 0.07 -0.00 -0.31 -0.04 1.41 1.13 3kg6A1 ILE 1903 H -0.03 0.26 -0.18 -0.55 8.25 7.75 3kg6A1 ILE 1903 HA -0.03 0.11 0.75 -0.75 4.18 4.26 3kg6A1 ILE 1903 HB -0.17 0.06 0.11 -0.04 1.89 1.85 3kg6A1 ILE 1903 HG12 -0.06 -0.00 -0.14 -0.04 1.49 1.24 3kg6A1 ILE 1903 HG13 -0.06 0.09 -0.15 -0.04 1.21 1.05 3kg6A1 ILE 1903 HG23 -0.12 -0.04 -0.04 -0.04 0.93 0.70 3kg6A1 ILE 1903 HD13 -0.14 -0.04 -0.22 -0.04 0.88 0.44 3kg6A1 PRO 1904 HA -0.00 0.23 0.22 -0.51 4.44 4.38 3kg6A1 PRO 1904 HB2 -0.00 -0.02 0.12 -0.04 2.28 2.34 3kg6A1 PRO 1904 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 3kg6A1 PRO 1904 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 3kg6A1 PRO 1904 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 3kg6A1 PRO 1904 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 3kg6A1 PRO 1904 HD3 -0.00 0.27 0.38 -0.04 3.65 4.26 3kg6A1 GLU 1907 HA -0.02 0.13 -6.75 -0.75 4.29 -3.11 3kg6A1 GLU 1907 HB2 -0.14 0.21 0.17 -0.04 2.09 2.29 3kg6A1 GLU 1907 HB3 -0.01 -0.32 0.09 -0.04 1.99 1.72 3kg6A1 GLU 1907 HG2 -0.11 -0.18 -0.23 -0.04 2.34 1.78 3kg6A1 GLU 1907 HG3 -0.35 -0.05 -0.10 -0.04 2.34 1.80 3kg6A1 THR 1908 H 0.14 0.18 0.09 -0.55 8.28 8.14 3kg6A1 THR 1908 HA 0.03 0.18 0.79 -0.75 4.39 4.64 3kg6A1 THR 1908 HB 0.12 -0.05 -0.07 -0.04 4.32 4.28 3kg6A1 THR 1908 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 3kg6A1 ASP 1909 H -0.00 0.14 0.06 -0.55 8.40 8.05 3kg6A1 ASP 1909 HA -0.06 0.16 0.57 -0.75 4.63 4.55 3kg6A1 ASP 1909 HB2 -0.02 -0.03 0.18 -0.04 2.71 2.79 3kg6A1 ASP 1909 HB3 -0.05 0.03 0.18 -0.04 2.70 2.83 3kg6A1 LYS 1910 H -0.03 0.62 -0.43 -0.55 8.42 8.03 3kg6A1 LYS 1910 HA -0.09 0.21 0.70 -0.75 4.32 4.39 3kg6A1 LYS 1910 HB2 -0.08 -0.07 -0.28 -0.04 1.87 1.39 3kg6A1 LYS 1910 HB3 -0.24 -0.01 -0.11 -0.04 1.79 1.39 3kg6A1 LYS 1910 HG2 -0.10 -0.06 0.15 -0.04 1.46 1.41 3kg6A1 LYS 1910 HG3 -0.04 0.12 0.16 -0.04 1.46 1.66 3kg6A1 LYS 1910 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 3kg6A1 LYS 1910 HD3 -0.10 -0.05 -0.06 -0.04 1.68 1.44 3kg6A1 LYS 1910 HE2 -0.03 0.08 -0.03 -0.04 2.99 2.97 3kg6A1 LYS 1910 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 3kg6A1 ILE 1911 H -0.13 0.20 0.17 -0.55 8.25 7.95 3kg6A1 ILE 1911 HA -0.06 0.15 0.75 -0.75 4.18 4.27 3kg6A1 ILE 1911 HB 0.03 0.10 0.17 -0.04 1.89 2.15 3kg6A1 ILE 1911 HG12 -0.10 0.09 -0.14 -0.04 1.49 1.30 3kg6A1 ILE 1911 HG13 -0.08 -0.04 -0.18 -0.04 1.21 0.87 3kg6A1 ILE 1911 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.70 3kg6A1 ILE 1911 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.72 3kg6A1 TYR 1912 H 0.16 0.23 0.15 -0.55 8.29 8.28 3kg6A1 TYR 1912 HA 0.04 0.32 0.88 -0.75 4.56 5.05 3kg6A1 TYR 1912 HB2 0.02 -0.00 0.07 -0.04 3.06 3.10 3kg6A1 TYR 1912 HB3 0.02 -0.03 -0.16 -0.04 2.98 2.76 3kg6A1 TYR 1912 HD2 -0.02 0.04 -0.30 -0.04 7.15 6.83 3kg6A1 TYR 1912 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 3kg6A1 LEU 1913 H 0.13 0.71 0.25 -0.55 8.37 8.91 3kg6A1 LEU 1913 HA 0.19 0.17 0.90 -0.75 4.35 4.85 3kg6A1 LEU 1913 HB2 0.12 0.03 0.01 -0.04 1.64 1.76 3kg6A1 LEU 1913 HB3 0.16 0.06 -0.01 -0.04 1.64 1.81 3kg6A1 LEU 1913 HG 0.13 -0.04 -0.28 -0.04 1.64 1.41 3kg6A1 LEU 1913 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 3kg6A1 LEU 1913 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 3kg6A1 PRO 1914 HA 0.06 0.21 0.58 -0.51 4.44 4.78 3kg6A1 PRO 1914 HB2 0.22 -0.05 -0.01 -0.04 2.28 2.40 3kg6A1 PRO 1914 HB3 0.11 0.04 0.02 -0.04 2.02 2.15 3kg6A1 PRO 1914 HG2 0.51 -0.09 0.04 -0.04 2.03 2.44 3kg6A1 PRO 1914 HG3 0.13 0.08 0.01 -0.04 2.03 2.20 3kg6A1 PRO 1914 HD2 0.23 0.03 0.19 -0.04 3.68 4.09 3kg6A1 PRO 1914 HD3 0.23 0.24 0.20 -0.04 3.65 4.27 3kg6A1 VAL 1915 H 0.06 0.67 0.49 -0.55 8.24 8.91 3kg6A1 VAL 1915 HA 0.07 0.22 0.92 -0.75 4.13 4.59 3kg6A1 VAL 1915 HB 0.05 0.00 -0.03 -0.04 2.12 2.11 3kg6A1 VAL 1915 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 3kg6A1 VAL 1915 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 3kg6A1 GLY 1916 H 0.04 0.22 0.37 -0.55 8.43 8.52 3kg6A1 GLY 1916 HA2 0.04 0.39 0.83 -0.51 4.01 4.77 3kg6A1 GLY 1916 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 3kg6A1 VAL 1917 H 0.06 0.54 0.24 -0.55 8.24 8.52 3kg6A1 VAL 1917 HA 0.03 0.27 0.68 -0.75 4.13 4.36 3kg6A1 VAL 1917 HB 0.10 -0.06 -0.05 -0.04 2.12 2.07 3kg6A1 VAL 1917 HG13 0.10 -0.03 -0.31 -0.04 0.97 0.68 3kg6A1 VAL 1917 HG23 0.07 -0.02 -0.28 -0.04 0.95 0.69 3kg6A1 GLU 1918 H 0.03 0.41 0.27 -0.55 8.60 8.77 3kg6A1 GLU 1918 HA 0.05 -0.01 0.62 -0.75 4.29 4.20 3kg6A1 GLU 1918 HB2 0.04 0.15 0.09 -0.04 2.09 2.33 3kg6A1 GLU 1918 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 3kg6A1 GLU 1918 HG2 0.03 -0.01 0.05 -0.04 2.34 2.36 3kg6A1 GLU 1918 HG3 0.02 0.12 0.14 -0.04 2.34 2.59 3kg6A1 LYS 1919 H 0.07 0.56 0.29 -0.55 8.42 8.78 3kg6A1 LYS 1919 HA 0.11 0.27 0.94 -0.75 4.32 4.89 3kg6A1 LYS 1919 HB2 0.06 -0.10 0.04 -0.04 1.87 1.84 3kg6A1 LYS 1919 HB3 0.04 0.03 -0.08 -0.04 1.79 1.74 3kg6A1 LYS 1919 HG2 0.10 0.05 -0.02 -0.04 1.46 1.56 3kg6A1 LYS 1919 HG3 0.11 0.03 -0.26 -0.04 1.46 1.30 3kg6A1 LYS 1919 HD2 0.08 -0.06 -0.08 -0.04 1.69 1.59 3kg6A1 LYS 1919 HD3 0.09 0.02 -0.08 -0.04 1.68 1.67 3kg6A1 LYS 1919 HE2 0.22 0.03 -0.07 -0.04 2.99 3.13 3kg6A1 LYS 1919 HE3 0.11 -0.01 -0.08 -0.04 2.99 2.97 3kg6A1 PHE 1920 H 0.13 0.88 0.35 -0.55 8.34 9.15 3kg6A1 PHE 1920 HA -0.02 0.14 0.99 -0.75 4.62 4.98 3kg6A1 PHE 1920 HB2 0.05 -0.03 -0.06 -0.04 3.15 3.06 3kg6A1 PHE 1920 HB3 0.02 0.04 0.14 -0.04 3.06 3.22 3kg6A1 PHE 1920 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.22 3kg6A1 PHE 1920 HE2 -0.02 -0.00 -0.18 -0.04 7.38 7.13 3kg6A1 PHE 1920 HZ -0.03 -0.02 -0.18 -0.04 7.32 7.05 3kg6A1 LYS 1921 H -0.22 0.81 0.34 -0.55 8.42 8.79 3kg6A1 LYS 1921 HA -0.54 0.25 1.08 -0.75 4.32 4.36 3kg6A1 LYS 1921 HB2 -0.27 -0.04 0.10 -0.04 1.87 1.63 3kg6A1 LYS 1921 HB3 -0.73 0.03 -0.07 -0.04 1.79 0.98 3kg6A1 LYS 1921 HG2 -0.26 0.21 0.04 -0.04 1.46 1.41 3kg6A1 LYS 1921 HG3 -0.15 -0.11 -0.27 -0.04 1.46 0.89 3kg6A1 LYS 1921 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 3kg6A1 LYS 1921 HD3 -0.05 0.04 -0.12 -0.04 1.68 1.51 3kg6A1 LYS 1921 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.82 3kg6A1 LYS 1921 HE3 0.08 -0.04 -0.09 -0.04 2.99 2.90 3kg6A1 LEU 1922 H -0.56 0.34 0.15 -0.55 8.37 7.76 3kg6A1 LEU 1922 HA -0.33 0.10 1.00 -0.75 4.35 4.36 3kg6A1 LEU 1922 HB2 -0.38 -0.07 -0.09 -0.04 1.64 1.06 3kg6A1 LEU 1922 HB3 -0.35 0.02 0.09 -0.04 1.64 1.36 3kg6A1 LEU 1922 HG -0.09 0.05 -0.39 -0.04 1.64 1.17 3kg6A1 LEU 1922 HD13 0.01 0.02 -0.15 -0.04 0.93 0.76 3kg6A1 LEU 1922 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.64 3kg6A1 TYR 1923 H -0.08 0.62 0.27 -0.55 8.29 8.55 3kg6A1 TYR 1923 HA -0.03 0.12 0.67 -0.75 4.56 4.57 3kg6A1 TYR 1923 HB2 0.01 0.09 0.13 -0.04 3.06 3.25 3kg6A1 TYR 1923 HB3 0.00 -0.02 0.03 -0.04 2.98 2.94 3kg6A1 TYR 1923 HD2 0.01 0.01 -0.27 -0.04 7.15 6.86 3kg6A1 TYR 1923 HE2 0.03 -0.02 -0.12 -0.04 6.85 6.70 3kg6A1 ARG 1924 H 0.12 0.36 0.26 -0.55 8.46 8.65 3kg6A1 ARG 1924 HA 0.06 0.16 0.83 -0.75 4.34 4.63 3kg6A1 ARG 1924 HB2 0.08 0.02 -0.12 -0.04 1.90 1.84 3kg6A1 ARG 1924 HB3 0.08 -0.08 0.03 -0.04 1.80 1.79 3kg6A1 ARG 1924 HG2 0.05 0.20 -0.12 -0.04 1.67 1.76 3kg6A1 ARG 1924 HG3 0.04 -0.01 0.13 -0.04 1.67 1.79 3kg6A1 ARG 1924 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 3kg6A1 ARG 1924 HD3 0.04 0.00 -0.00 -0.04 3.22 3.22 3kg6A1 GLN 1925 H 0.04 0.16 0.11 -0.55 8.47 8.23 3kg6A1 GLN 1925 HA 0.06 0.11 0.67 -0.75 4.36 4.44 3kg6A1 GLN 1925 HB2 0.03 -0.05 0.13 -0.04 2.15 2.23 3kg6A1 GLN 1925 HB3 0.04 0.01 -0.03 -0.04 2.02 2.00 3kg6A1 GLN 1925 HG2 0.05 0.24 0.13 -0.04 2.40 2.77 3kg6A1 GLN 1925 HG3 0.03 -0.05 0.05 -0.04 2.39 2.38 3kg6A1 GLN 1925 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 3kg6A1 GLN 1925 HE22 0.02 -0.09 0.02 -0.04 7.69 7.60 3kg6A1 THR 1926 H 0.09 0.21 0.10 -0.55 8.28 8.14 3kg6A1 THR 1926 HA 0.05 0.13 0.98 -0.75 4.39 4.79 3kg6A1 THR 1926 HB 0.10 0.05 -0.17 -0.04 4.32 4.25 3kg6A1 THR 1926 HG23 0.15 0.00 -0.03 -0.04 1.22 1.31 3kg6A1 ILE 1927 H -0.03 0.16 0.11 -0.55 8.25 7.94 3kg6A1 ILE 1927 HA -0.20 0.13 0.54 -0.75 4.18 3.89 3kg6A1 ILE 1927 HB -0.12 -0.02 0.06 -0.04 1.89 1.77 3kg6A1 ILE 1927 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.37 3kg6A1 ILE 1927 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.07 3kg6A1 ILE 1927 HG23 -0.20 -0.00 -0.02 -0.04 0.93 0.67 3kg6A1 ILE 1927 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.79 3kg6A1 SER 1928 H -0.07 0.11 -0.04 -0.55 8.46 7.92 3kg6A1 SER 1928 HA -0.42 0.19 0.82 -0.75 4.49 4.33 3kg6A1 SER 1928 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.89 3kg6A1 SER 1928 HB3 -0.18 0.05 -0.18 -0.04 3.93 3.58 3kg6A1 GLN 1929 H 0.15 0.12 0.08 -0.55 8.47 8.27 3kg6A1 GLN 1929 HA 0.06 0.05 0.37 -0.75 4.36 4.09 3kg6A1 GLN 1929 HB2 0.11 0.01 -0.14 -0.04 2.15 2.08 3kg6A1 GLN 1929 HB3 0.16 0.00 0.06 -0.04 2.02 2.20 3kg6A1 GLN 1929 HG2 0.07 0.06 0.04 -0.04 2.40 2.53 3kg6A1 GLN 1929 HG3 0.05 -0.06 0.02 -0.04 2.39 2.35 3kg6A1 GLN 1929 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 3kg6A1 GLN 1929 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 3kg6A1 VAL 1930 H 0.01 0.12 0.05 -0.55 8.24 7.86 3kg6A1 VAL 1930 HA 0.15 0.38 1.01 -0.75 4.13 4.93 3kg6A1 VAL 1930 HB -0.11 -0.07 -0.03 -0.04 2.12 1.87 3kg6A1 VAL 1930 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 3kg6A1 VAL 1930 HG23 0.19 -0.00 -0.33 -0.04 0.95 0.76 3kg6A1 TRP 1931 H 0.35 0.56 0.32 -0.55 7.97 8.64 3kg6A1 TRP 1931 HA 0.05 0.25 1.10 -0.75 4.62 5.28 3kg6A1 TRP 1931 HB2 0.03 -0.03 0.08 -0.04 3.23 3.26 3kg6A1 TRP 1931 HB3 0.04 0.03 -0.00 -0.04 3.23 3.26 3kg6A1 TRP 1931 HD1 0.04 0.11 -0.37 -0.04 7.22 6.96 3kg6A1 TRP 1931 HE1 0.04 -0.06 -0.10 -0.04 10.20 10.04 3kg6A1 TRP 1931 HE3 0.13 0.04 -0.19 -0.04 7.59 7.53 3kg6A1 TRP 1931 HZ2 0.06 -0.02 -0.03 -0.04 7.44 7.41 3kg6A1 TRP 1931 HZ3 0.20 0.03 -0.11 -0.04 7.13 7.20 3kg6A1 TRP 1931 HH2 0.11 0.01 -0.04 -0.04 7.19 7.23 3kg6A1 ALA 1932 H 0.17 0.77 0.40 -0.55 8.40 9.19 3kg6A1 ALA 1932 HA 0.15 0.32 1.18 -0.75 4.34 5.23 3kg6A1 ALA 1932 HB3 0.08 -0.01 0.09 -0.04 1.41 1.52 3kg6A1 ILE 1933 H 0.14 0.65 0.40 -0.55 8.25 8.89 3kg6A1 ILE 1933 HA 0.06 0.31 1.12 -0.75 4.18 4.92 3kg6A1 ILE 1933 HB 0.04 -0.07 0.13 -0.04 1.89 1.95 3kg6A1 ILE 1933 HG12 -0.16 0.05 -0.07 -0.04 1.49 1.26 3kg6A1 ILE 1933 HG13 0.04 -0.06 -0.52 -0.04 1.21 0.63 3kg6A1 ILE 1933 HG23 -0.43 -0.00 -0.17 -0.04 0.93 0.29 3kg6A1 ILE 1933 HD13 -0.40 -0.02 -0.14 -0.04 0.88 0.28 3kg6A1 ALA 1934 H 0.09 0.73 0.36 -0.55 8.40 9.04 3kg6A1 ALA 1934 HA 0.05 0.34 1.14 -0.75 4.34 5.11 3kg6A1 ALA 1934 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 3kg6A1 GLU 1935 H 0.05 0.55 0.34 -0.55 8.60 9.00 3kg6A1 GLU 1935 HA 0.11 0.29 1.13 -0.75 4.29 5.07 3kg6A1 GLU 1935 HB2 0.17 -0.09 0.09 -0.04 2.09 2.22 3kg6A1 GLU 1935 HB3 0.13 0.13 0.04 -0.04 1.99 2.25 3kg6A1 GLU 1935 HG2 0.23 0.12 0.10 -0.04 2.34 2.75 3kg6A1 GLU 1935 HG3 0.22 -0.07 -0.21 -0.04 2.34 2.24 3kg6A1 ILE 1936 H 0.06 0.74 0.32 -0.55 8.25 8.82 3kg6A1 ILE 1936 HA 0.01 0.03 0.51 -0.75 4.18 3.98 3kg6A1 ILE 1936 HB 0.03 0.13 0.24 -0.04 1.89 2.25 3kg6A1 ILE 1936 HG12 0.01 0.26 0.09 -0.04 1.49 1.81 3kg6A1 ILE 1936 HG13 -0.00 -0.06 0.15 -0.04 1.21 1.26 3kg6A1 ILE 1936 HG23 0.04 -0.01 0.05 -0.04 0.93 0.96 3kg6A1 ILE 1936 HD13 0.01 -0.02 0.10 -0.04 0.88 0.92 3kg6A1 ARG 1937 H 0.00 0.44 0.37 -0.55 8.46 8.72 3kg6A1 ARG 1937 HA 0.03 0.15 0.84 -0.75 4.34 4.60 3kg6A1 ARG 1937 HB2 -0.00 0.27 -0.06 -0.04 1.90 2.07 3kg6A1 ARG 1937 HB3 0.01 -0.23 0.10 -0.04 1.80 1.65 3kg6A1 ARG 1937 HG2 0.01 0.12 -0.24 -0.04 1.67 1.52 3kg6A1 ARG 1937 HG3 -0.00 -0.08 -0.30 -0.04 1.67 1.24 3kg6A1 ARG 1937 HD2 0.03 0.05 0.07 -0.04 3.22 3.33 3kg6A1 ARG 1937 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 3kg6A1 GLN 1938 H 0.02 0.11 0.13 -0.55 8.47 8.18 3kg6A1 GLN 1938 HA 0.01 0.12 0.46 -0.75 4.36 4.20 3kg6A1 GLN 1938 HB2 0.02 -0.01 0.13 -0.04 2.15 2.24 3kg6A1 GLN 1938 HB3 0.01 -0.01 0.01 -0.04 2.02 1.98 3kg6A1 GLN 1938 HG2 0.01 0.03 0.13 -0.04 2.40 2.53 3kg6A1 GLN 1938 HG3 0.01 0.00 0.04 -0.04 2.39 2.41 3kg6A1 GLN 1938 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3kg6A1 GLN 1938 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3kg6A1 THR 1939 H 0.01 -0.03 -0.26 -0.55 8.28 7.45 3kg6A1 THR 1939 HA 0.00 0.08 0.61 -0.75 4.39 4.33 3kg6A1 THR 1939 HB 0.00 -0.04 0.00 -0.04 4.32 4.24 3kg6A1 THR 1939 HG23 0.00 0.06 -0.10 -0.04 1.22 1.14 3kg6A1 ASN 1940 H 0.00 0.09 0.14 -0.55 8.53 8.22 3kg6A1 ASN 1940 HA -0.01 0.03 0.44 -0.75 4.76 4.46 3kg6A1 ASN 1940 HB2 0.00 0.01 0.15 -0.04 2.88 3.01 3kg6A1 ASN 1940 HB3 0.00 -0.01 0.11 -0.04 2.79 2.86 3kg6A1 ASN 1940 HD21 0.02 0.00 -0.08 -0.04 7.03 6.93 3kg6A1 ASN 1940 HD22 0.01 0.00 -0.19 -0.04 7.74 7.52 3kg6A1 LEU 1941 H -0.04 0.12 0.19 -0.55 8.37 8.09 3kg6A1 LEU 1941 HA -0.10 0.02 0.31 -0.75 4.35 3.83 3kg6A1 LEU 1941 HB2 -0.00 0.12 -0.07 -0.04 1.64 1.65 3kg6A1 LEU 1941 HB3 -0.05 -0.01 0.24 -0.04 1.64 1.78 3kg6A1 LEU 1941 HG -0.03 -0.09 -0.08 -0.04 1.64 1.40 3kg6A1 LEU 1941 HD13 0.14 0.01 -0.05 -0.04 0.93 0.99 3kg6A1 LEU 1941 HD23 -0.32 -0.00 -0.04 -0.04 0.89 0.49 3kg6A1 THR 1942 H -0.03 0.35 -0.19 -0.55 8.28 7.86 3kg6A1 THR 1942 HA -0.04 0.40 1.03 -0.75 4.39 5.03 3kg6A1 THR 1942 HB -0.01 -0.05 -0.05 -0.04 4.32 4.17 3kg6A1 THR 1942 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.92 3kg6A1 ALA 1943 H -0.06 0.56 0.29 -0.55 8.40 8.65 3kg6A1 ALA 1943 HA -0.02 0.21 0.80 -0.75 4.34 4.58 3kg6A1 ALA 1943 HB3 -0.05 0.01 -0.15 -0.04 1.41 1.18 3kg6A1 ASN 1944 H -0.02 0.68 0.34 -0.55 8.53 8.99 3kg6A1 ASN 1944 HA -0.13 0.04 1.08 -0.75 4.76 5.00 3kg6A1 ASN 1944 HB2 -0.01 0.05 0.19 -0.04 2.88 3.06 3kg6A1 ASN 1944 HB3 -0.35 0.08 0.11 -0.04 2.79 2.59 3kg6A1 ASN 1944 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 3kg6A1 ASN 1944 HD22 0.09 0.04 0.02 -0.04 7.74 7.86 3kg6A1 ILE 1945 H -0.24 0.64 0.38 -0.55 8.25 8.47 3kg6A1 ILE 1945 HA -0.07 0.42 1.16 -0.75 4.18 4.94 3kg6A1 ILE 1945 HB -0.01 -0.10 0.06 -0.04 1.89 1.79 3kg6A1 ILE 1945 HG12 -0.04 0.08 -0.15 -0.04 1.49 1.34 3kg6A1 ILE 1945 HG13 -0.12 -0.11 -0.51 -0.04 1.21 0.43 3kg6A1 ILE 1945 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.80 3kg6A1 ILE 1945 HD13 -0.23 -0.01 -0.15 -0.04 0.88 0.44 3kg6A1 PHE 1946 H 0.13 0.69 0.41 -0.55 8.34 9.02 3kg6A1 PHE 1946 HA 0.08 0.25 1.02 -0.75 4.62 5.22 3kg6A1 PHE 1946 HB2 -0.03 -0.05 0.11 -0.04 3.15 3.14 3kg6A1 PHE 1946 HB3 0.03 0.01 0.02 -0.04 3.06 3.08 3kg6A1 PHE 1946 HD2 0.01 0.05 -0.03 -0.04 7.28 7.27 3kg6A1 PHE 1946 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.31 3kg6A1 PHE 1946 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.26 3kg6A1 LEU 1947 H 0.21 0.62 0.36 -0.55 8.37 9.02 3kg6A1 LEU 1947 HA 0.16 0.38 1.06 -0.75 4.35 5.19 3kg6A1 LEU 1947 HB2 0.14 -0.13 0.23 -0.04 1.64 1.83 3kg6A1 LEU 1947 HB3 0.11 0.05 0.05 -0.04 1.64 1.80 3kg6A1 LEU 1947 HG 0.12 -0.05 -0.16 -0.04 1.64 1.51 3kg6A1 LEU 1947 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.84 3kg6A1 LEU 1947 HD23 0.07 0.04 -0.03 -0.04 0.89 0.94 3kg6A1 VAL 1948 H 0.20 0.66 0.34 -0.55 8.24 8.89 3kg6A1 VAL 1948 HA 0.12 0.23 1.17 -0.75 4.13 4.90 3kg6A1 VAL 1948 HB 0.04 -0.15 -0.24 -0.04 2.12 1.73 3kg6A1 VAL 1948 HG13 0.03 -0.03 -0.35 -0.04 0.97 0.58 3kg6A1 VAL 1948 HG23 0.09 0.05 -0.08 -0.04 0.95 0.96 3kg6A1 ASP 1949 H 0.09 0.55 0.21 -0.55 8.40 8.69 3kg6A1 ASP 1949 HA 0.15 0.29 0.63 -0.75 4.63 4.95 3kg6A1 ASP 1949 HB2 0.06 0.14 0.25 -0.04 2.71 3.12 3kg6A1 ASP 1949 HB3 0.05 -0.39 0.08 -0.04 2.70 2.40 3kg6A1 ASN 1950 H 0.15 0.22 0.20 -0.55 8.53 8.55 3kg6A1 ASN 1950 HA 0.19 0.16 0.56 -0.75 4.76 4.92 3kg6A1 ASN 1950 HB2 0.13 -0.02 0.16 -0.04 2.88 3.11 3kg6A1 ASN 1950 HB3 0.09 0.03 -0.03 -0.04 2.79 2.84 3kg6A1 ASN 1950 HD21 0.19 -0.00 0.01 -0.04 7.03 7.19 3kg6A1 ASN 1950 HD22 0.13 -0.00 0.02 -0.04 7.74 7.85 3kg6A1 GLN 1951 H 0.03 0.03 -0.15 -0.55 8.47 7.84 3kg6A1 GLN 1951 HA -0.05 0.21 0.69 -0.75 4.36 4.46 3kg6A1 GLN 1951 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 3kg6A1 GLN 1951 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 3kg6A1 GLN 1951 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.39 3kg6A1 GLN 1951 HG3 0.01 -0.08 -0.13 -0.04 2.39 2.15 3kg6A1 GLN 1951 HE21 0.00 0.02 -0.00 -0.04 6.97 6.96 3kg6A1 GLN 1951 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3kg6A1 GLY 1952 H -0.03 0.29 -0.60 -0.55 8.43 7.55 3kg6A1 GLY 1952 HA2 -0.07 0.09 0.23 -0.51 4.01 3.75 3kg6A1 GLY 1952 HA3 -0.07 0.27 0.57 -0.51 4.01 4.27 3kg6A1 THR 1953 H 0.00 -0.07 -0.18 -0.55 8.28 7.49 3kg6A1 THR 1953 HA -0.02 0.25 0.54 -0.75 4.39 4.40 3kg6A1 THR 1953 HB 0.03 -0.13 0.09 -0.04 4.32 4.27 3kg6A1 THR 1953 HG23 -0.00 0.07 -0.15 -0.04 1.22 1.10 3kg6A1 VAL 1954 H -0.03 0.57 0.28 -0.55 8.24 8.51 3kg6A1 VAL 1954 HA 0.11 0.06 0.52 -0.75 4.13 4.06 3kg6A1 VAL 1954 HB -0.05 -0.05 0.12 -0.04 2.12 2.10 3kg6A1 VAL 1954 HG13 0.38 -0.00 -0.21 -0.04 0.97 1.09 3kg6A1 VAL 1954 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.77 3kg6A1 LEU 1955 H 0.17 0.75 0.57 -0.55 8.37 9.32 3kg6A1 LEU 1955 HA 0.17 0.09 0.91 -0.75 4.35 4.76 3kg6A1 LEU 1955 HB2 0.13 -0.00 0.04 -0.04 1.64 1.77 3kg6A1 LEU 1955 HB3 0.11 0.12 0.05 -0.04 1.64 1.88 3kg6A1 LEU 1955 HG 0.11 0.08 -0.08 -0.04 1.64 1.71 3kg6A1 LEU 1955 HD13 0.13 -0.01 -0.25 -0.04 0.93 0.75 3kg6A1 LEU 1955 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.80 3kg6A1 VAL 1956 H 0.19 0.44 0.41 -0.55 8.24 8.73 3kg6A1 VAL 1956 HA -0.00 0.23 0.99 -0.75 4.13 4.59 3kg6A1 VAL 1956 HB 0.14 -0.12 0.11 -0.04 2.12 2.20 3kg6A1 VAL 1956 HG13 0.17 0.01 -0.19 -0.04 0.97 0.92 3kg6A1 VAL 1956 HG23 0.08 -0.00 -0.15 -0.04 0.95 0.84 3kg6A1 GLU 1957 H -0.07 0.86 0.34 -0.55 8.60 9.18 3kg6A1 GLU 1957 HA 0.04 0.20 1.08 -0.75 4.29 4.86 3kg6A1 GLU 1957 HB2 0.45 -0.03 -0.06 -0.04 2.09 2.42 3kg6A1 GLU 1957 HB3 0.13 -0.01 0.15 -0.04 1.99 2.21 3kg6A1 GLU 1957 HG2 0.03 -0.04 -0.23 -0.04 2.34 2.06 3kg6A1 GLU 1957 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 3kg6A1 LEU 1958 H -0.17 0.93 0.39 -0.55 8.37 8.97 3kg6A1 LEU 1958 HA 0.12 0.25 1.12 -0.75 4.35 5.07 3kg6A1 LEU 1958 HB2 0.19 -0.04 -0.03 -0.04 1.64 1.72 3kg6A1 LEU 1958 HB3 -0.00 -0.10 0.16 -0.04 1.64 1.66 3kg6A1 LEU 1958 HG 0.18 0.15 0.13 -0.04 1.64 2.06 3kg6A1 LEU 1958 HD13 0.20 -0.01 -0.08 -0.04 0.93 1.00 3kg6A1 LEU 1958 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 3kg6A1 GLU 1959 H 0.03 0.88 0.36 -0.55 8.60 9.33 3kg6A1 GLU 1959 HA -0.08 0.10 1.02 -0.75 4.29 4.58 3kg6A1 GLU 1959 HB2 -0.00 0.02 -0.06 -0.04 2.09 2.01 3kg6A1 GLU 1959 HB3 0.03 -0.06 0.18 -0.04 1.99 2.10 3kg6A1 GLU 1959 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 3kg6A1 GLU 1959 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3kg6A1 GLY 1960 H -0.04 0.24 0.21 -0.55 8.43 8.29 3kg6A1 GLY 1960 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 3kg6A1 GLY 1960 HA3 0.00 -0.02 0.42 -0.51 4.01 3.90 3kg6A1 LEU 1961 H -0.08 0.45 0.17 -0.55 8.37 8.36 3kg6A1 LEU 1961 HA -0.07 0.24 0.86 -0.75 4.35 4.63 3kg6A1 LEU 1961 HB2 -0.25 -0.06 0.03 -0.04 1.64 1.32 3kg6A1 LEU 1961 HB3 -0.19 -0.01 0.09 -0.04 1.64 1.49 3kg6A1 LEU 1961 HG -0.20 0.06 -0.39 -0.04 1.64 1.08 3kg6A1 LEU 1961 HD13 -0.39 0.02 -0.02 -0.04 0.93 0.50 3kg6A1 LEU 1961 HD23 -0.57 -0.01 -0.12 -0.04 0.89 0.14 3kg6A1 ARG 1962 H -0.02 0.61 0.37 -0.55 8.46 8.87 3kg6A1 ARG 1962 HA -0.02 0.36 1.07 -0.75 4.34 4.99 3kg6A1 ARG 1962 HB2 -0.00 -0.03 -0.05 -0.04 1.90 1.78 3kg6A1 ARG 1962 HB3 0.01 -0.13 0.14 -0.04 1.80 1.78 3kg6A1 ARG 1962 HG2 0.02 0.03 -0.21 -0.04 1.67 1.48 3kg6A1 ARG 1962 HG3 0.01 0.15 -0.04 -0.04 1.67 1.75 3kg6A1 ARG 1962 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 3kg6A1 ARG 1962 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 3kg6A1 VAL 1963 H -0.01 0.72 0.31 -0.55 8.24 8.71 3kg6A1 VAL 1963 HA 0.07 0.16 0.96 -0.75 4.13 4.57 3kg6A1 VAL 1963 HB 0.17 -0.02 -0.25 -0.04 2.12 1.97 3kg6A1 VAL 1963 HG13 -0.01 -0.02 -0.38 -0.04 0.97 0.52 3kg6A1 VAL 1963 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.76 3kg6A1 LYS 1964 H 0.15 0.73 0.28 -0.55 8.42 9.03 3kg6A1 LYS 1964 HA 0.16 0.09 0.82 -0.75 4.32 4.64 3kg6A1 LYS 1964 HB2 0.07 -0.02 -0.16 -0.04 1.87 1.72 3kg6A1 LYS 1964 HB3 0.07 0.04 -0.01 -0.04 1.79 1.85 3kg6A1 LYS 1964 HG2 0.03 0.17 0.04 -0.04 1.46 1.66 3kg6A1 LYS 1964 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 3kg6A1 LYS 1964 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 3kg6A1 LYS 1964 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 3kg6A1 LYS 1964 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3kg6A1 LYS 1964 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 3kg6A1 VAL 1965 H 0.04 0.09 0.14 -0.55 8.24 7.96 3kg6A1 VAL 1965 HA -0.39 0.40 0.82 -0.75 4.13 4.21 3kg6A1 VAL 1965 HB -0.38 -0.04 0.04 -0.04 2.12 1.71 3kg6A1 VAL 1965 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.81 3kg6A1 VAL 1965 HG23 -0.36 0.02 -0.05 -0.04 0.95 0.52 3kg6A1 THR 1966 H -0.10 0.51 0.32 -0.55 8.28 8.47 3kg6A1 THR 1966 HA -0.03 0.16 0.89 -0.75 4.39 4.66 3kg6A1 THR 1966 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 3kg6A1 THR 1966 HG23 0.04 0.03 -0.24 -0.04 1.22 1.02 3kg6A1 GLU 1967 H -0.09 0.15 0.04 -0.55 8.60 8.16 3kg6A1 GLU 1967 HA -0.10 0.26 0.70 -0.75 4.29 4.39 3kg6A1 GLU 1967 HB2 -0.13 0.00 0.08 -0.04 2.09 2.00 3kg6A1 GLU 1967 HB3 -0.18 0.03 0.07 -0.04 1.99 1.87 3kg6A1 GLU 1967 HG2 -0.05 0.06 -0.08 -0.04 2.34 2.23 3kg6A1 GLU 1967 HG3 -0.06 -0.02 -0.13 -0.04 2.34 2.10