============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 14 1.000 -34.626 44.976 7.919 -99.200 -91.000 TYR 18 0.840 -38.431 38.812 9.474 -99.200 -91.000 PHE 20 1.000 -38.364 38.167 -1.619 -99.200 -91.000 HIS 24 0.900 -40.203 33.250 -2.033 -99.200 -91.000 HIS 25 0.900 -38.543 28.365 3.821 -99.200 -91.000 HIS 38 0.900 -29.708 37.259 -3.985 -99.200 -91.000 PHE 47 1.000 -35.594 48.377 -12.228 -99.200 -91.000 TYR 55 0.840 -24.042 51.222 -6.183 -99.200 -91.000 PHE 56 1.000 -19.209 52.812 -3.801 -99.200 -91.000 TRP 64 1.040 -27.957 37.811 -8.745 -99.200 -91.000 TRP6 64 1.020 -28.568 38.795 -10.811 -99.200 -91.000 TYR 68 0.840 -38.670 47.740 -1.055 -99.200 -91.000 PHE 69 1.000 -39.872 49.803 -7.585 -99.200 -91.000 TRP 70 1.040 -36.104 39.726 -6.772 -99.200 -91.000 TRP6 70 1.020 -34.800 38.798 -5.038 -99.200 -91.000 HIS 84 0.900 -30.010 36.725 -15.083 -99.200 -91.000 PHE 86 1.000 -38.304 42.953 -10.644 -99.200 -91.000 HIS 98 0.900 -23.117 52.704 -13.480 -99.200 -91.000 PHE 113 1.000 -9.337 48.659 -8.349 -99.200 -91.000 TYR 121 0.840 -0.228 58.664 3.902 -99.200 -91.000 PHE 124 1.000 -9.170 57.037 3.163 -99.200 -91.000 TRP 134 1.040 -13.688 42.585 2.164 -99.200 -91.000 TRP6 134 1.020 -15.989 42.457 2.698 -99.200 -91.000 PHE 150 1.000 2.749 51.834 -2.454 -99.200 -91.000 HIS 157 0.900 1.854 48.022 -13.467 -99.200 -91.000 TRP 167 1.040 -5.617 64.089 4.439 -99.200 -91.000 TRP6 167 1.020 -3.361 63.726 5.049 -99.200 -91.000 PHE 173 1.000 -4.307 67.193 0.164 -99.200 -91.000 HIS 174 0.900 -1.741 70.351 -1.273 -99.200 -91.000 TRP 189 1.040 -8.687 55.150 -10.010 -99.200 -91.000 TRP6 189 1.020 -7.673 53.300 -8.944 -99.200 -91.000 TYR 197 0.840 -15.788 44.877 -11.754 -99.200 -91.000 TYR 205 0.840 -10.990 59.446 -11.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k0hA1 ARG 1649 HA 0.06 -0.03 0.15 -0.75 4.34 3.77 3k0hA1 ARG 1649 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 3k0hA1 ARG 1649 HB3 0.04 0.01 0.09 -0.04 1.80 1.90 3k0hA1 ARG 1649 HG2 0.04 0.23 0.17 -0.04 1.67 2.06 3k0hA1 ARG 1649 HG3 0.05 -0.31 0.25 -0.04 1.67 1.62 3k0hA1 ARG 1649 HD2 0.04 0.02 0.07 -0.04 3.22 3.30 3k0hA1 ARG 1649 HD3 0.04 0.04 0.05 -0.04 3.22 3.31 3k0hA1 MET 1650 H 0.05 0.17 0.15 -0.55 8.47 8.29 3k0hA1 MET 1650 HA 0.16 0.18 0.98 -0.75 4.52 5.09 3k0hA1 MET 1650 HB2 0.01 0.03 0.13 -0.04 2.15 2.29 3k0hA1 MET 1650 HB3 -0.03 -0.05 -0.02 -0.04 2.03 1.88 3k0hA1 MET 1650 HG2 0.20 0.06 -0.04 -0.04 2.63 2.81 3k0hA1 MET 1650 HG3 0.08 0.01 -0.10 -0.04 2.56 2.50 3k0hA1 MET 1650 HE3 -0.16 -0.02 -0.08 -0.04 2.10 1.79 3k0hA1 SER 1651 H 0.19 0.19 0.23 -0.55 8.46 8.52 3k0hA1 SER 1651 HA 0.08 0.24 0.85 -0.75 4.49 4.90 3k0hA1 SER 1651 HB2 0.08 0.11 -0.24 -0.04 3.95 3.87 3k0hA1 SER 1651 HB3 0.11 -0.00 -0.03 -0.04 3.93 3.97 3k0hA1 MET 1652 H 0.09 0.58 0.20 -0.55 8.47 8.79 3k0hA1 MET 1652 HA 0.18 0.28 1.04 -0.75 4.52 5.26 3k0hA1 MET 1652 HB2 0.08 0.01 0.04 -0.04 2.15 2.24 3k0hA1 MET 1652 HB3 0.14 0.01 -0.05 -0.04 2.03 2.09 3k0hA1 MET 1652 HG2 0.15 -0.01 -0.24 -0.04 2.63 2.48 3k0hA1 MET 1652 HG3 0.07 0.07 -0.22 -0.04 2.56 2.44 3k0hA1 MET 1652 HE3 0.15 0.00 -0.14 -0.04 2.10 2.07 3k0hA1 VAL 1653 H 0.13 0.46 0.33 -0.55 8.24 8.61 3k0hA1 VAL 1653 HA 0.09 0.30 0.59 -0.75 4.13 4.36 3k0hA1 VAL 1653 HB 0.11 0.06 0.05 -0.04 2.12 2.30 3k0hA1 VAL 1653 HG13 0.11 -0.01 -0.42 -0.04 0.97 0.62 3k0hA1 VAL 1653 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 3k0hA1 VAL 1654 H 0.09 0.29 0.20 -0.55 8.24 8.27 3k0hA1 VAL 1654 HA 0.06 0.21 1.10 -0.75 4.13 4.76 3k0hA1 VAL 1654 HB -0.01 0.01 0.04 -0.04 2.12 2.13 3k0hA1 VAL 1654 HG13 -0.16 0.01 -0.21 -0.04 0.97 0.58 3k0hA1 VAL 1654 HG23 0.12 -0.03 -0.16 -0.04 0.95 0.84 3k0hA1 SER 1655 H 0.04 0.86 0.37 -0.55 8.46 9.18 3k0hA1 SER 1655 HA 0.05 0.13 0.86 -0.75 4.49 4.78 3k0hA1 SER 1655 HB2 0.06 0.03 -0.12 -0.04 3.95 3.88 3k0hA1 SER 1655 HB3 0.05 0.06 -0.06 -0.04 3.93 3.95 3k0hA1 GLY 1656 H 0.02 0.19 0.15 -0.55 8.43 8.24 3k0hA1 GLY 1656 HA2 -0.01 0.06 0.37 -0.51 4.01 3.91 3k0hA1 GLY 1656 HA3 -0.03 0.06 0.47 -0.51 4.01 4.00 3k0hA1 LEU 1657 H -0.01 0.02 -0.34 -0.55 8.37 7.49 3k0hA1 LEU 1657 HA -0.18 0.12 0.51 -0.75 4.35 4.04 3k0hA1 LEU 1657 HB2 0.04 0.01 -0.12 -0.04 1.64 1.53 3k0hA1 LEU 1657 HB3 -0.16 -0.04 0.00 -0.04 1.64 1.40 3k0hA1 LEU 1657 HG -0.06 -0.03 -0.19 -0.04 1.64 1.32 3k0hA1 LEU 1657 HD13 -0.13 0.02 -0.17 -0.04 0.93 0.61 3k0hA1 LEU 1657 HD23 -0.43 -0.00 -0.19 -0.04 0.89 0.23 3k0hA1 THR 1658 H -0.12 0.06 0.18 -0.55 8.28 7.86 3k0hA1 THR 1658 HA -0.02 0.32 0.91 -0.75 4.39 4.85 3k0hA1 THR 1658 HB -0.02 0.04 0.17 -0.04 4.32 4.47 3k0hA1 THR 1658 HG23 -0.03 0.05 0.01 -0.04 1.22 1.20 3k0hA1 PRO 1659 HA 0.01 0.10 0.35 -0.51 4.44 4.39 3k0hA1 PRO 1659 HB2 -0.02 0.02 0.07 -0.04 2.28 2.32 3k0hA1 PRO 1659 HB3 -0.07 0.10 0.07 -0.04 2.02 2.09 3k0hA1 PRO 1659 HG2 -0.03 0.10 0.10 -0.04 2.03 2.15 3k0hA1 PRO 1659 HG3 -0.06 0.10 0.09 -0.04 2.03 2.12 3k0hA1 PRO 1659 HD2 -0.02 0.10 0.22 -0.04 3.68 3.95 3k0hA1 PRO 1659 HD3 -0.02 0.22 0.22 -0.04 3.65 4.03 3k0hA1 GLU 1660 H 0.01 0.17 -0.07 -0.55 8.60 8.16 3k0hA1 GLU 1660 HA 0.04 0.11 0.40 -0.75 4.29 4.09 3k0hA1 GLU 1660 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 3k0hA1 GLU 1660 HB3 0.03 0.09 0.01 -0.04 1.99 2.07 3k0hA1 GLU 1660 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3k0hA1 GLU 1660 HG3 0.01 0.06 0.06 -0.04 2.34 2.42 3k0hA1 GLU 1661 H 0.00 -0.00 -0.33 -0.55 8.60 7.72 3k0hA1 GLU 1661 HA 0.10 0.07 0.39 -0.75 4.29 4.10 3k0hA1 GLU 1661 HB2 -0.20 0.00 0.16 -0.04 2.09 2.01 3k0hA1 GLU 1661 HB3 -0.69 0.04 0.06 -0.04 1.99 1.36 3k0hA1 GLU 1661 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 3k0hA1 GLU 1661 HG3 -0.08 -0.09 0.11 -0.04 2.34 2.23 3k0hA1 PHE 1662 H 0.15 0.89 0.02 -0.55 8.34 8.84 3k0hA1 PHE 1662 HA 0.04 -0.03 0.40 -0.75 4.62 4.27 3k0hA1 PHE 1662 HB2 -0.02 -0.02 -0.07 -0.04 3.15 3.00 3k0hA1 PHE 1662 HB3 -0.00 0.10 0.13 -0.04 3.06 3.24 3k0hA1 PHE 1662 HD2 0.02 -0.00 -0.25 -0.04 7.28 7.01 3k0hA1 PHE 1662 HE2 0.04 0.03 -0.09 -0.04 7.38 7.32 3k0hA1 PHE 1662 HZ 0.06 0.03 -0.15 -0.04 7.32 7.23 3k0hA1 MET 1663 H 0.21 0.94 -0.09 -0.55 8.47 8.98 3k0hA1 MET 1663 HA 0.25 -0.02 0.35 -0.75 4.52 4.35 3k0hA1 MET 1663 HB2 0.10 0.19 0.19 -0.04 2.15 2.59 3k0hA1 MET 1663 HB3 0.10 -0.03 -0.00 -0.04 2.03 2.06 3k0hA1 MET 1663 HG2 0.06 0.07 -0.09 -0.04 2.63 2.64 3k0hA1 MET 1663 HG3 0.04 -0.02 -0.03 -0.04 2.56 2.50 3k0hA1 MET 1663 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.91 3k0hA1 LEU 1664 H 0.12 0.42 -0.16 -0.55 8.37 8.21 3k0hA1 LEU 1664 HA 0.08 0.04 0.53 -0.75 4.35 4.25 3k0hA1 LEU 1664 HB2 0.16 0.10 0.19 -0.04 1.64 2.05 3k0hA1 LEU 1664 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 3k0hA1 LEU 1664 HG 0.07 0.03 0.02 -0.04 1.64 1.72 3k0hA1 LEU 1664 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.89 3k0hA1 LEU 1664 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 3k0hA1 VAL 1665 H 0.09 0.49 -0.11 -0.55 8.24 8.17 3k0hA1 VAL 1665 HA -0.00 -0.00 0.43 -0.75 4.13 3.80 3k0hA1 VAL 1665 HB -0.19 0.14 0.16 -0.04 2.12 2.18 3k0hA1 VAL 1665 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.70 3k0hA1 VAL 1665 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 3k0hA1 TYR 1666 H 0.14 0.72 -0.04 -0.55 8.29 8.55 3k0hA1 TYR 1666 HA -0.00 0.01 0.39 -0.75 4.56 4.21 3k0hA1 TYR 1666 HB2 0.15 -0.02 0.04 -0.04 3.06 3.18 3k0hA1 TYR 1666 HB3 0.10 0.18 0.12 -0.04 2.98 3.33 3k0hA1 TYR 1666 HD2 0.09 0.01 -0.11 -0.04 7.15 7.10 3k0hA1 TYR 1666 HE2 0.06 0.01 -0.03 -0.04 6.85 6.84 3k0hA1 LYS 1667 H 0.16 0.60 -0.16 -0.55 8.42 8.46 3k0hA1 LYS 1667 HA -0.00 0.00 0.41 -0.75 4.32 3.98 3k0hA1 LYS 1667 HB2 0.09 0.01 0.12 -0.04 1.87 2.04 3k0hA1 LYS 1667 HB3 0.06 0.12 0.16 -0.04 1.79 2.09 3k0hA1 LYS 1667 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.21 3k0hA1 LYS 1667 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 3k0hA1 LYS 1667 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3k0hA1 LYS 1667 HD3 0.01 0.00 -0.03 -0.04 1.68 1.61 3k0hA1 LYS 1667 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3k0hA1 LYS 1667 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3k0hA1 PHE 1668 H 0.12 0.49 -0.26 -0.55 8.34 8.14 3k0hA1 PHE 1668 HA -0.13 0.00 0.37 -0.75 4.62 4.10 3k0hA1 PHE 1668 HB2 -0.18 0.00 0.11 -0.04 3.15 3.04 3k0hA1 PHE 1668 HB3 -0.16 0.30 0.22 -0.04 3.06 3.38 3k0hA1 PHE 1668 HD2 -0.24 0.02 -0.08 -0.04 7.28 6.94 3k0hA1 PHE 1668 HE2 -0.79 -0.01 -0.14 -0.04 7.38 6.40 3k0hA1 PHE 1668 HZ -1.76 0.02 -0.12 -0.04 7.32 5.41 3k0hA1 ALA 1669 H -0.05 0.55 -0.13 -0.55 8.40 8.22 3k0hA1 ALA 1669 HA -0.28 -0.07 0.26 -0.75 4.34 3.50 3k0hA1 ALA 1669 HB3 -0.14 0.10 0.03 -0.04 1.41 1.35 3k0hA1 ARG 1670 H -0.32 0.57 -0.19 -0.55 8.46 7.97 3k0hA1 ARG 1670 HA -0.18 -0.00 0.42 -0.75 4.34 3.83 3k0hA1 ARG 1670 HB2 -0.21 0.20 0.22 -0.04 1.90 2.07 3k0hA1 ARG 1670 HB3 -0.14 -0.04 -0.01 -0.04 1.80 1.56 3k0hA1 ARG 1670 HG2 -0.67 -0.02 0.04 -0.04 1.67 0.98 3k0hA1 ARG 1670 HG3 -0.37 -0.05 -0.01 -0.04 1.67 1.20 3k0hA1 ARG 1670 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.09 3k0hA1 ARG 1670 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 3k0hA1 LYS 1671 H -0.25 0.53 -0.09 -0.55 8.42 8.05 3k0hA1 LYS 1671 HA -0.30 -0.02 0.29 -0.75 4.32 3.54 3k0hA1 LYS 1671 HB2 -0.27 0.01 0.12 -0.04 1.87 1.69 3k0hA1 LYS 1671 HB3 -0.63 0.05 0.07 -0.04 1.79 1.25 3k0hA1 LYS 1671 HG2 -0.57 0.01 -0.01 -0.04 1.46 0.85 3k0hA1 LYS 1671 HG3 -0.28 -0.05 0.04 -0.04 1.46 1.13 3k0hA1 LYS 1671 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.35 3k0hA1 LYS 1671 HD3 -0.63 -0.01 -0.13 -0.04 1.68 0.86 3k0hA1 LYS 1671 HE2 -0.24 -0.01 -0.04 -0.04 2.99 2.67 3k0hA1 LYS 1671 HE3 -0.15 -0.04 -0.02 -0.04 2.99 2.75 3k0hA1 HIS 1672 H -0.41 0.38 -0.32 -0.55 8.41 7.52 3k0hA1 HIS 1672 HA -0.45 0.16 0.66 -0.75 4.63 4.25 3k0hA1 HIS 1672 HB2 -0.68 0.01 0.00 -0.04 3.26 2.55 3k0hA1 HIS 1672 HB3 -0.37 -0.04 0.08 -0.04 3.20 2.83 3k0hA1 HIS 1672 HD2 -1.11 0.04 -0.07 -0.04 6.97 5.78 3k0hA1 HIS 1672 HE1 -0.14 -0.03 -0.05 -0.04 7.75 7.48 3k0hA1 HIS 1673 H -0.16 0.45 -0.16 -0.55 8.41 8.00 3k0hA1 HIS 1673 HA -0.10 0.01 0.32 -0.75 4.63 4.11 3k0hA1 HIS 1673 HB2 -0.05 0.18 0.13 -0.04 3.26 3.48 3k0hA1 HIS 1673 HB3 -0.05 -0.10 0.20 -0.04 3.20 3.21 3k0hA1 HIS 1673 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.80 3k0hA1 HIS 1673 HE1 -0.09 -0.05 0.01 -0.04 7.75 7.58 3k0hA1 ILE 1674 H -0.11 0.32 -0.05 -0.55 8.25 7.86 3k0hA1 ILE 1674 HA -0.02 0.14 0.71 -0.75 4.18 4.27 3k0hA1 ILE 1674 HB -0.17 -0.10 0.03 -0.04 1.89 1.61 3k0hA1 ILE 1674 HG12 -0.10 -0.05 -0.09 -0.04 1.49 1.21 3k0hA1 ILE 1674 HG13 -0.13 0.14 -0.30 -0.04 1.21 0.87 3k0hA1 ILE 1674 HG23 -0.01 0.01 -0.29 -0.04 0.93 0.60 3k0hA1 ILE 1674 HD13 -0.51 -0.01 -0.13 -0.04 0.88 0.19 3k0hA1 THR 1675 H 0.02 0.59 0.33 -0.55 8.28 8.68 3k0hA1 THR 1675 HA 0.02 0.09 0.58 -0.75 4.39 4.33 3k0hA1 THR 1675 HB 0.05 0.05 0.20 -0.04 4.32 4.57 3k0hA1 THR 1675 HG23 0.06 -0.03 -0.12 -0.04 1.22 1.08 3k0hA1 LEU 1676 H 0.07 0.24 0.16 -0.55 8.37 8.29 3k0hA1 LEU 1676 HA 0.07 0.20 0.91 -0.75 4.35 4.78 3k0hA1 LEU 1676 HB2 0.03 0.07 -0.21 -0.04 1.64 1.50 3k0hA1 LEU 1676 HB3 0.13 -0.02 0.06 -0.04 1.64 1.76 3k0hA1 LEU 1676 HG 0.13 -0.03 -0.31 -0.04 1.64 1.40 3k0hA1 LEU 1676 HD13 -0.07 0.04 -0.13 -0.04 0.93 0.73 3k0hA1 LEU 1676 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.57 3k0hA1 THR 1677 H 0.10 0.73 0.32 -0.55 8.28 8.89 3k0hA1 THR 1677 HA 0.13 0.17 0.95 -0.75 4.39 4.89 3k0hA1 THR 1677 HB 0.09 -0.12 0.11 -0.04 4.32 4.36 3k0hA1 THR 1677 HG23 0.08 0.02 -0.26 -0.04 1.22 1.02 3k0hA1 ASN 1678 H 0.11 0.13 0.18 -0.55 8.53 8.39 3k0hA1 ASN 1678 HA 0.16 0.09 0.49 -0.75 4.76 4.75 3k0hA1 ASN 1678 HB2 0.07 -0.01 0.12 -0.04 2.88 3.03 3k0hA1 ASN 1678 HB3 0.07 -0.00 0.04 -0.04 2.79 2.86 3k0hA1 ASN 1678 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 3k0hA1 ASN 1678 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 3k0hA1 LEU 1679 H 0.09 0.07 0.01 -0.55 8.37 7.99 3k0hA1 LEU 1679 HA 0.10 0.14 0.78 -0.75 4.35 4.62 3k0hA1 LEU 1679 HB2 0.06 -0.05 0.05 -0.04 1.64 1.66 3k0hA1 LEU 1679 HB3 0.07 0.13 -0.13 -0.04 1.64 1.66 3k0hA1 LEU 1679 HG 0.06 -0.03 -0.14 -0.04 1.64 1.49 3k0hA1 LEU 1679 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 3k0hA1 LEU 1679 HD23 0.06 0.00 0.01 -0.04 0.89 0.93 3k0hA1 ILE 1680 H 0.14 0.09 0.12 -0.55 8.25 8.05 3k0hA1 ILE 1680 HA 0.15 0.11 0.51 -0.75 4.18 4.19 3k0hA1 ILE 1680 HB 0.14 -0.05 0.00 -0.04 1.89 1.94 3k0hA1 ILE 1680 HG12 0.19 0.06 -0.27 -0.04 1.49 1.43 3k0hA1 ILE 1680 HG13 0.14 0.03 -0.04 -0.04 1.21 1.31 3k0hA1 ILE 1680 HG23 0.28 -0.02 -0.03 -0.04 0.93 1.11 3k0hA1 ILE 1680 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 3k0hA1 THR 1681 H 0.18 0.16 0.13 -0.55 8.28 8.20 3k0hA1 THR 1681 HA 0.32 0.22 0.65 -0.75 4.39 4.83 3k0hA1 THR 1681 HB 0.05 -0.04 0.15 -0.04 4.32 4.43 3k0hA1 THR 1681 HG23 0.05 0.05 -0.35 -0.04 1.22 0.93 3k0hA1 GLU 1682 H 0.17 0.13 0.11 -0.55 8.60 8.46 3k0hA1 GLU 1682 HA 0.27 0.17 0.37 -0.75 4.29 4.34 3k0hA1 GLU 1682 HB2 0.11 -0.11 0.13 -0.04 2.09 2.17 3k0hA1 GLU 1682 HB3 0.11 0.09 -0.07 -0.04 1.99 2.08 3k0hA1 GLU 1682 HG2 0.27 0.10 0.05 -0.04 2.34 2.72 3k0hA1 GLU 1682 HG3 0.22 -0.07 0.04 -0.04 2.34 2.49 3k0hA1 GLU 1683 H 0.11 -0.11 -0.35 -0.55 8.60 7.70 3k0hA1 GLU 1683 HA 0.07 0.17 0.22 -0.75 4.29 4.00 3k0hA1 GLU 1683 HB2 0.07 -0.02 -0.15 -0.04 2.09 1.96 3k0hA1 GLU 1683 HB3 0.06 0.07 -0.00 -0.04 1.99 2.08 3k0hA1 GLU 1683 HG2 0.07 -0.12 -0.02 -0.04 2.34 2.23 3k0hA1 GLU 1683 HG3 0.05 0.03 -0.04 -0.04 2.34 2.34 3k0hA1 THR 1684 H 0.12 -0.10 -0.32 -0.55 8.28 7.43 3k0hA1 THR 1684 HA 0.12 -0.07 0.25 -0.75 4.39 3.92 3k0hA1 THR 1684 HB 0.10 0.17 0.00 -0.04 4.32 4.56 3k0hA1 THR 1684 HG23 0.12 -0.03 -0.14 -0.04 1.22 1.12 3k0hA1 THR 1685 H 0.17 0.20 0.44 -0.55 8.28 8.55 3k0hA1 THR 1685 HA 0.06 0.30 0.98 -0.75 4.39 4.98 3k0hA1 THR 1685 HB 0.17 -0.03 0.20 -0.04 4.32 4.62 3k0hA1 THR 1685 HG23 0.12 0.14 0.15 -0.04 1.22 1.59 3k0hA1 HIS 1686 H 0.27 0.45 0.35 -0.55 8.41 8.93 3k0hA1 HIS 1686 HA 0.14 0.22 1.11 -0.75 4.63 5.33 3k0hA1 HIS 1686 HB2 0.16 -0.04 -0.01 -0.04 3.26 3.34 3k0hA1 HIS 1686 HB3 0.13 -0.04 -0.06 -0.04 3.20 3.19 3k0hA1 HIS 1686 HD2 -0.54 -0.06 -0.07 -0.04 6.97 6.25 3k0hA1 HIS 1686 HE1 0.08 0.07 -0.03 -0.04 7.75 7.83 3k0hA1 VAL 1687 H 0.14 0.91 0.33 -0.55 8.24 9.06 3k0hA1 VAL 1687 HA 0.13 0.14 0.90 -0.75 4.13 4.54 3k0hA1 VAL 1687 HB 0.05 0.04 0.11 -0.04 2.12 2.28 3k0hA1 VAL 1687 HG13 0.08 -0.03 -0.38 -0.04 0.97 0.60 3k0hA1 VAL 1687 HG23 0.05 0.02 -0.26 -0.04 0.95 0.71 3k0hA1 VAL 1688 H 0.13 0.68 0.27 -0.55 8.24 8.76 3k0hA1 VAL 1688 HA 0.16 0.29 0.66 -0.75 4.13 4.48 3k0hA1 VAL 1688 HB 0.11 -0.05 0.18 -0.04 2.12 2.31 3k0hA1 VAL 1688 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.94 3k0hA1 VAL 1688 HG23 0.27 0.02 -0.12 -0.04 0.95 1.08 3k0hA1 MET 1689 H 0.12 0.71 0.29 -0.55 8.47 9.05 3k0hA1 MET 1689 HA 0.05 0.17 0.96 -0.75 4.52 4.95 3k0hA1 MET 1689 HB2 0.10 -0.03 -0.14 -0.04 2.15 2.04 3k0hA1 MET 1689 HB3 0.04 0.02 -0.07 -0.04 2.03 1.97 3k0hA1 MET 1689 HG2 0.12 0.14 -0.19 -0.04 2.63 2.66 3k0hA1 MET 1689 HG3 0.16 0.03 -0.13 -0.04 2.56 2.58 3k0hA1 MET 1689 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 3k0hA1 LYS 1690 H -0.01 0.47 0.25 -0.55 8.42 8.57 3k0hA1 LYS 1690 HA -0.02 -0.02 0.77 -0.75 4.32 4.30 3k0hA1 LYS 1690 HB2 -0.12 0.00 0.03 -0.04 1.87 1.74 3k0hA1 LYS 1690 HB3 -0.04 -0.06 0.25 -0.04 1.79 1.89 3k0hA1 LYS 1690 HG2 -0.06 0.06 0.03 -0.04 1.46 1.45 3k0hA1 LYS 1690 HG3 -0.03 0.02 -0.22 -0.04 1.46 1.19 3k0hA1 LYS 1690 HD2 -0.08 0.04 0.08 -0.04 1.69 1.69 3k0hA1 LYS 1690 HD3 -0.21 -0.08 0.04 -0.04 1.68 1.38 3k0hA1 LYS 1690 HE2 -0.05 0.00 0.00 -0.04 2.99 2.90 3k0hA1 LYS 1690 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 3k0hA1 THR 1691 H 0.09 0.05 0.18 -0.55 8.28 8.05 3k0hA1 THR 1691 HA 0.07 0.28 0.86 -0.75 4.39 4.85 3k0hA1 THR 1691 HB 0.21 -0.19 -0.12 -0.04 4.32 4.18 3k0hA1 THR 1691 HG23 0.20 0.03 -0.29 -0.04 1.22 1.12 3k0hA1 ASP 1692 H 0.10 0.29 0.16 -0.55 8.40 8.39 3k0hA1 ASP 1692 HA 0.14 0.22 0.79 -0.75 4.63 5.02 3k0hA1 ASP 1692 HB2 0.03 -0.05 0.21 -0.04 2.71 2.86 3k0hA1 ASP 1692 HB3 0.04 0.11 0.10 -0.04 2.70 2.90 3k0hA1 ALA 1693 H 0.01 0.17 0.15 -0.55 8.40 8.19 3k0hA1 ALA 1693 HA -0.24 0.11 0.37 -0.75 4.34 3.82 3k0hA1 ALA 1693 HB3 -0.13 0.03 0.11 -0.04 1.41 1.38 3k0hA1 GLU 1694 H -0.14 -0.01 -0.24 -0.55 8.60 7.67 3k0hA1 GLU 1694 HA -0.53 0.31 0.80 -0.75 4.29 4.12 3k0hA1 GLU 1694 HB2 -0.09 -0.09 0.07 -0.04 2.09 1.94 3k0hA1 GLU 1694 HB3 -0.08 0.08 0.18 -0.04 1.99 2.13 3k0hA1 GLU 1694 HG2 -0.17 0.11 -0.04 -0.04 2.34 2.20 3k0hA1 GLU 1694 HG3 -0.12 -0.07 -0.07 -0.04 2.34 2.04 3k0hA1 PHE 1695 H -0.26 0.49 -0.46 -0.55 8.34 7.56 3k0hA1 PHE 1695 HA 0.14 -0.02 0.27 -0.75 4.62 4.26 3k0hA1 PHE 1695 HB2 0.04 0.07 0.12 -0.04 3.15 3.34 3k0hA1 PHE 1695 HB3 0.10 -0.04 0.16 -0.04 3.06 3.24 3k0hA1 PHE 1695 HD2 0.16 -0.07 -0.04 -0.04 7.28 7.29 3k0hA1 PHE 1695 HE2 0.14 -0.06 0.01 -0.04 7.38 7.43 3k0hA1 PHE 1695 HZ -0.08 -0.01 0.03 -0.04 7.32 7.22 3k0hA1 VAL 1696 H 0.05 -0.07 -0.39 -0.55 8.24 7.28 3k0hA1 VAL 1696 HA 0.02 0.29 0.76 -0.75 4.13 4.45 3k0hA1 VAL 1696 HB 0.01 -0.11 0.01 -0.04 2.12 1.98 3k0hA1 VAL 1696 HG13 -0.02 0.03 -0.36 -0.04 0.97 0.58 3k0hA1 VAL 1696 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 3k0hA1 CYS 1697 H -0.05 0.49 0.30 -0.55 8.50 8.68 3k0hA1 CYS 1697 HA -0.03 0.23 0.92 -0.75 4.58 4.95 3k0hA1 CYS 1697 HB2 -0.08 -0.00 0.08 -0.04 2.97 2.92 3k0hA1 CYS 1697 HB3 0.00 -0.02 -0.16 -0.04 2.97 2.75 3k0hA1 GLU 1698 H -0.13 0.21 0.17 -0.55 8.60 8.31 3k0hA1 GLU 1698 HA -0.15 0.06 0.95 -0.75 4.29 4.41 3k0hA1 GLU 1698 HB2 -0.09 -0.00 0.05 -0.04 2.09 2.01 3k0hA1 GLU 1698 HB3 -0.08 0.04 0.07 -0.04 1.99 1.98 3k0hA1 GLU 1698 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.23 3k0hA1 GLU 1698 HG3 -0.05 0.03 -0.04 -0.04 2.34 2.24 3k0hA1 ARG 1699 H -0.16 0.15 0.10 -0.55 8.46 7.99 3k0hA1 ARG 1699 HA -0.68 0.14 0.72 -0.75 4.34 3.76 3k0hA1 ARG 1699 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 3k0hA1 ARG 1699 HB3 -0.19 0.06 -0.05 -0.04 1.80 1.58 3k0hA1 ARG 1699 HG2 -0.18 0.05 -0.11 -0.04 1.67 1.39 3k0hA1 ARG 1699 HG3 -0.03 -0.08 0.01 -0.04 1.67 1.52 3k0hA1 ARG 1699 HD2 0.37 0.09 -0.09 -0.04 3.22 3.55 3k0hA1 ARG 1699 HD3 0.19 -0.07 -0.07 -0.04 3.22 3.23 3k0hA1 THR 1700 H -0.18 0.23 0.17 -0.55 8.28 7.96 3k0hA1 THR 1700 HA 0.02 0.30 0.85 -0.75 4.39 4.80 3k0hA1 THR 1700 HB 0.04 -0.04 0.13 -0.04 4.32 4.40 3k0hA1 THR 1700 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 3k0hA1 LEU 1701 H 0.11 0.25 0.15 -0.55 8.37 8.34 3k0hA1 LEU 1701 HA 0.34 0.10 0.31 -0.75 4.35 4.35 3k0hA1 LEU 1701 HB2 0.15 0.11 0.17 -0.04 1.64 2.03 3k0hA1 LEU 1701 HB3 0.12 -0.03 0.18 -0.04 1.64 1.86 3k0hA1 LEU 1701 HG 0.14 0.02 -0.17 -0.04 1.64 1.60 3k0hA1 LEU 1701 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 3k0hA1 LEU 1701 HD23 0.12 0.02 0.03 -0.04 0.89 1.02 3k0hA1 LYS 1702 H 0.09 0.08 -0.15 -0.55 8.42 7.89 3k0hA1 LYS 1702 HA 0.08 0.11 0.25 -0.75 4.32 4.00 3k0hA1 LYS 1702 HB2 0.07 -0.08 -0.07 -0.04 1.87 1.76 3k0hA1 LYS 1702 HB3 0.08 0.09 -0.13 -0.04 1.79 1.79 3k0hA1 LYS 1702 HG2 0.10 -0.02 0.01 -0.04 1.46 1.51 3k0hA1 LYS 1702 HG3 0.08 -0.04 0.04 -0.04 1.46 1.50 3k0hA1 LYS 1702 HD2 0.09 0.04 -0.18 -0.04 1.69 1.61 3k0hA1 LYS 1702 HD3 0.10 -0.00 -0.08 -0.04 1.68 1.65 3k0hA1 LYS 1702 HE2 0.11 0.11 0.06 -0.04 2.99 3.22 3k0hA1 LYS 1702 HE3 0.10 -0.09 0.12 -0.04 2.99 3.08 3k0hA1 TYR 1703 H 0.08 -0.05 -0.46 -0.55 8.29 7.31 3k0hA1 TYR 1703 HA -0.09 0.08 0.38 -0.75 4.56 4.17 3k0hA1 TYR 1703 HB2 -0.16 -0.02 0.13 -0.04 3.06 2.97 3k0hA1 TYR 1703 HB3 -0.42 0.17 0.28 -0.04 2.98 2.96 3k0hA1 TYR 1703 HD2 -0.55 -0.04 -0.03 -0.04 7.15 6.49 3k0hA1 TYR 1703 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 3k0hA1 PHE 1704 H -0.14 0.39 -0.10 -0.55 8.34 7.93 3k0hA1 PHE 1704 HA -0.26 0.07 0.27 -0.75 4.62 3.95 3k0hA1 PHE 1704 HB2 -0.03 0.04 0.10 -0.04 3.15 3.22 3k0hA1 PHE 1704 HB3 -0.09 0.02 -0.11 -0.04 3.06 2.84 3k0hA1 PHE 1704 HD2 -0.03 0.01 -0.16 -0.04 7.28 7.06 3k0hA1 PHE 1704 HE2 0.08 0.04 -0.15 -0.04 7.38 7.30 3k0hA1 PHE 1704 HZ 0.10 -0.03 -0.13 -0.04 7.32 7.22 3k0hA1 LEU 1705 H 0.06 0.62 -0.02 -0.55 8.37 8.48 3k0hA1 LEU 1705 HA -0.24 0.06 0.33 -0.75 4.35 3.74 3k0hA1 LEU 1705 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.51 3k0hA1 LEU 1705 HB3 -0.32 0.05 -0.06 -0.04 1.64 1.26 3k0hA1 LEU 1705 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 3k0hA1 LEU 1705 HD13 0.25 -0.03 -0.10 -0.04 0.93 1.00 3k0hA1 LEU 1705 HD23 -0.39 0.03 -0.11 -0.04 0.89 0.38 3k0hA1 GLY 1706 H -0.09 0.30 -0.73 -0.55 8.43 7.38 3k0hA1 GLY 1706 HA2 -0.10 0.02 0.29 -0.51 4.01 3.72 3k0hA1 GLY 1706 HA3 -0.10 0.03 0.22 -0.51 4.01 3.64 3k0hA1 ILE 1707 H -0.26 0.43 0.04 -0.55 8.25 7.91 3k0hA1 ILE 1707 HA -0.27 0.04 0.38 -0.75 4.18 3.58 3k0hA1 ILE 1707 HB -0.20 -0.02 0.07 -0.04 1.89 1.70 3k0hA1 ILE 1707 HG12 -0.24 -0.02 -0.07 -0.04 1.49 1.12 3k0hA1 ILE 1707 HG13 -0.33 -0.09 0.05 -0.04 1.21 0.79 3k0hA1 ILE 1707 HG23 -0.16 0.09 -0.17 -0.04 0.93 0.65 3k0hA1 ILE 1707 HD13 -0.64 0.01 -0.06 -0.04 0.88 0.15 3k0hA1 ALA 1708 H -0.16 0.58 -0.23 -0.55 8.40 8.05 3k0hA1 ALA 1708 HA -0.08 0.02 0.21 -0.75 4.34 3.74 3k0hA1 ALA 1708 HB3 -0.21 -0.03 -0.03 -0.04 1.41 1.09 3k0hA1 GLY 1709 H -0.22 0.35 -0.54 -0.55 8.43 7.49 3k0hA1 GLY 1709 HA2 -0.17 0.11 0.58 -0.51 4.01 4.01 3k0hA1 GLY 1709 HA3 -0.18 -0.02 0.26 -0.51 4.01 3.56 3k0hA1 GLY 1710 H -0.25 0.41 -0.34 -0.55 8.43 7.70 3k0hA1 GLY 1710 HA2 -0.35 -0.03 0.26 -0.51 4.01 3.39 3k0hA1 GLY 1710 HA3 -0.27 0.04 0.44 -0.51 4.01 3.71 3k0hA1 LYS 1711 H -0.21 0.29 -0.14 -0.55 8.42 7.81 3k0hA1 LYS 1711 HA -0.19 0.19 0.50 -0.75 4.32 4.06 3k0hA1 LYS 1711 HB2 -0.09 -0.18 -0.28 -0.04 1.87 1.29 3k0hA1 LYS 1711 HB3 -0.05 0.05 -0.26 -0.04 1.79 1.49 3k0hA1 LYS 1711 HG2 -0.13 0.03 -0.06 -0.04 1.46 1.26 3k0hA1 LYS 1711 HG3 -0.06 -0.18 -0.13 -0.04 1.46 1.05 3k0hA1 LYS 1711 HD2 0.01 0.27 -0.10 -0.04 1.69 1.83 3k0hA1 LYS 1711 HD3 -0.05 0.05 -0.09 -0.04 1.68 1.54 3k0hA1 LYS 1711 HE2 -0.06 -0.07 -0.09 -0.04 2.99 2.73 3k0hA1 LYS 1711 HE3 0.04 -0.26 -0.12 -0.04 2.99 2.62 3k0hA1 TRP 1712 H -0.12 0.69 0.35 -0.55 7.97 8.35 3k0hA1 TRP 1712 HA -0.26 0.16 0.83 -0.75 4.62 4.60 3k0hA1 TRP 1712 HB2 -0.88 0.07 0.23 -0.04 3.23 2.60 3k0hA1 TRP 1712 HB3 -0.39 -0.13 -0.05 -0.04 3.23 2.63 3k0hA1 TRP 1712 HD1 -0.48 0.09 0.04 -0.04 7.22 6.83 3k0hA1 TRP 1712 HE1 -0.13 0.03 0.01 -0.04 10.20 10.07 3k0hA1 TRP 1712 HE3 -0.28 -0.02 -0.16 -0.04 7.59 7.09 3k0hA1 TRP 1712 HZ2 -0.22 0.03 -0.00 -0.04 7.44 7.20 3k0hA1 TRP 1712 HZ3 -0.30 0.06 -0.21 -0.04 7.13 6.63 3k0hA1 TRP 1712 HH2 -0.97 0.01 -0.03 -0.04 7.19 6.16 3k0hA1 VAL 1713 H -0.02 0.29 0.02 -0.55 8.24 7.98 3k0hA1 VAL 1713 HA 0.06 0.24 0.96 -0.75 4.13 4.63 3k0hA1 VAL 1713 HB -0.03 0.00 0.17 -0.04 2.12 2.22 3k0hA1 VAL 1713 HG13 0.12 -0.03 -0.05 -0.04 0.97 0.96 3k0hA1 VAL 1713 HG23 -0.10 0.05 -0.23 -0.04 0.95 0.63 3k0hA1 VAL 1714 H 0.10 0.52 0.14 -0.55 8.24 8.45 3k0hA1 VAL 1714 HA 0.02 0.17 0.86 -0.75 4.13 4.43 3k0hA1 VAL 1714 HB -0.21 0.04 -0.11 -0.04 2.12 1.80 3k0hA1 VAL 1714 HG13 -0.17 0.03 -0.33 -0.04 0.97 0.46 3k0hA1 VAL 1714 HG23 0.04 0.05 -0.23 -0.04 0.95 0.77 3k0hA1 SER 1715 H 0.04 0.67 0.22 -0.55 8.46 8.84 3k0hA1 SER 1715 HA 0.19 0.14 0.56 -0.75 4.49 4.62 3k0hA1 SER 1715 HB2 0.38 0.13 0.15 -0.04 3.95 4.57 3k0hA1 SER 1715 HB3 0.36 0.05 0.16 -0.04 3.93 4.46 3k0hA1 TYR 1716 H 0.18 0.56 0.43 -0.55 8.29 8.91 3k0hA1 TYR 1716 HA -0.05 0.05 0.42 -0.75 4.56 4.22 3k0hA1 TYR 1716 HB2 -0.09 0.07 -0.06 -0.04 3.06 2.94 3k0hA1 TYR 1716 HB3 -0.27 -0.03 0.18 -0.04 2.98 2.82 3k0hA1 TYR 1716 HD2 -0.25 0.04 -0.02 -0.04 7.15 6.88 3k0hA1 TYR 1716 HE2 -0.13 0.07 -0.02 -0.04 6.85 6.73 3k0hA1 PHE 1717 H 0.15 0.09 -0.46 -0.55 8.34 7.57 3k0hA1 PHE 1717 HA -0.20 0.00 0.32 -0.75 4.62 3.99 3k0hA1 PHE 1717 HB2 0.48 0.06 -0.01 -0.04 3.15 3.64 3k0hA1 PHE 1717 HB3 0.30 0.07 0.02 -0.04 3.06 3.41 3k0hA1 PHE 1717 HD2 0.20 -0.01 -0.01 -0.04 7.28 7.42 3k0hA1 PHE 1717 HE2 0.06 0.06 -0.20 -0.04 7.38 7.26 3k0hA1 PHE 1717 HZ 0.05 -0.02 -0.08 -0.04 7.32 7.23 3k0hA1 TRP 1718 H -0.00 0.57 -0.44 -0.55 7.97 7.54 3k0hA1 TRP 1718 HA -1.65 0.09 0.43 -0.75 4.62 2.73 3k0hA1 TRP 1718 HB2 -0.29 0.01 0.00 -0.04 3.23 2.92 3k0hA1 TRP 1718 HB3 -0.33 0.00 -0.02 -0.04 3.23 2.84 3k0hA1 TRP 1718 HD1 -0.41 -0.03 -0.21 -0.04 7.22 6.54 3k0hA1 TRP 1718 HE1 -0.10 0.75 -0.24 -0.04 10.20 10.56 3k0hA1 TRP 1718 HE3 -0.13 -0.02 -0.15 -0.04 7.59 7.25 3k0hA1 TRP 1718 HZ2 -0.09 0.08 -0.08 -0.04 7.44 7.31 3k0hA1 TRP 1718 HZ3 -0.03 -0.02 -0.13 -0.04 7.13 6.91 3k0hA1 TRP 1718 HH2 -0.27 0.03 -0.10 -0.04 7.19 6.81 3k0hA1 VAL 1719 H -0.44 0.23 -0.20 -0.55 8.24 7.28 3k0hA1 VAL 1719 HA -1.74 0.10 0.34 -0.75 4.13 2.07 3k0hA1 VAL 1719 HB -0.73 0.12 0.19 -0.04 2.12 1.66 3k0hA1 VAL 1719 HG13 -0.55 -0.01 -0.23 -0.04 0.97 0.14 3k0hA1 VAL 1719 HG23 -0.53 -0.00 -0.01 -0.04 0.95 0.37 3k0hA1 THR 1720 H -0.69 0.32 0.01 -0.55 8.28 7.37 3k0hA1 THR 1720 HA -0.29 0.04 0.27 -0.75 4.39 3.65 3k0hA1 THR 1720 HB -0.15 0.03 0.01 -0.04 4.32 4.17 3k0hA1 THR 1720 HG23 -0.55 0.01 0.01 -0.04 1.22 0.65 3k0hA1 GLN 1721 H -0.28 0.32 -0.40 -0.55 8.47 7.56 3k0hA1 GLN 1721 HA -0.04 0.02 0.40 -0.75 4.36 3.98 3k0hA1 GLN 1721 HB2 -0.03 0.09 0.12 -0.04 2.15 2.29 3k0hA1 GLN 1721 HB3 -0.27 0.08 0.05 -0.04 2.02 1.84 3k0hA1 GLN 1721 HG2 0.35 -0.00 -0.05 -0.04 2.40 2.66 3k0hA1 GLN 1721 HG3 0.07 -0.01 -0.04 -0.04 2.39 2.38 3k0hA1 GLN 1721 HE21 0.14 -0.04 -0.01 -0.04 6.97 7.02 3k0hA1 GLN 1721 HE22 0.40 0.07 -0.00 -0.04 7.69 8.11 3k0hA1 SER 1722 H -0.44 0.43 -0.17 -0.55 8.46 7.73 3k0hA1 SER 1722 HA -0.11 0.14 0.52 -0.75 4.49 4.29 3k0hA1 SER 1722 HB2 -0.66 0.09 0.23 -0.04 3.95 3.57 3k0hA1 SER 1722 HB3 -0.03 -0.05 -0.10 -0.04 3.93 3.70 3k0hA1 ILE 1723 H -0.23 0.56 -0.12 -0.55 8.25 7.91 3k0hA1 ILE 1723 HA -0.00 0.03 0.46 -0.75 4.18 3.91 3k0hA1 ILE 1723 HB -0.13 0.04 0.13 -0.04 1.89 1.88 3k0hA1 ILE 1723 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.43 3k0hA1 ILE 1723 HG13 0.01 0.02 -0.03 -0.04 1.21 1.16 3k0hA1 ILE 1723 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3k0hA1 ILE 1723 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 3k0hA1 LYS 1724 H -0.09 0.70 -0.07 -0.55 8.42 8.41 3k0hA1 LYS 1724 HA -0.02 -0.04 0.33 -0.75 4.32 3.83 3k0hA1 LYS 1724 HB2 -0.03 -0.09 0.12 -0.04 1.87 1.83 3k0hA1 LYS 1724 HB3 -0.03 0.08 0.22 -0.04 1.79 2.02 3k0hA1 LYS 1724 HG2 0.00 0.06 -0.22 -0.04 1.46 1.26 3k0hA1 LYS 1724 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.43 3k0hA1 LYS 1724 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 3k0hA1 LYS 1724 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3k0hA1 LYS 1724 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 3k0hA1 LYS 1724 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 3k0hA1 GLU 1725 H -0.03 0.34 -0.66 -0.55 8.60 7.70 3k0hA1 GLU 1725 HA -0.00 0.12 0.86 -0.75 4.29 4.52 3k0hA1 GLU 1725 HB2 0.01 0.09 0.06 -0.04 2.09 2.20 3k0hA1 GLU 1725 HB3 0.01 -0.07 0.13 -0.04 1.99 2.03 3k0hA1 GLU 1725 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.24 3k0hA1 GLU 1725 HG3 0.01 -0.03 -0.27 -0.04 2.34 2.01 3k0hA1 ARG 1726 H -0.01 0.53 -0.23 -0.55 8.46 8.20 3k0hA1 ARG 1726 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 3k0hA1 ARG 1726 HB2 -0.01 0.03 -0.05 -0.04 1.90 1.83 3k0hA1 ARG 1726 HB3 -0.02 -0.06 0.15 -0.04 1.80 1.83 3k0hA1 ARG 1726 HG2 -0.02 0.04 0.04 -0.04 1.67 1.70 3k0hA1 ARG 1726 HG3 -0.01 0.01 -0.16 -0.04 1.67 1.46 3k0hA1 ARG 1726 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 3k0hA1 ARG 1726 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3k0hA1 LYS 1727 H 0.03 0.66 -0.16 -0.55 8.42 8.40 3k0hA1 LYS 1727 HA 0.15 -0.03 0.16 -0.75 4.32 3.85 3k0hA1 LYS 1727 HB2 0.02 0.11 -0.14 -0.04 1.87 1.82 3k0hA1 LYS 1727 HB3 0.02 -0.13 0.05 -0.04 1.79 1.70 3k0hA1 LYS 1727 HG2 0.02 0.65 0.53 -0.04 1.46 2.61 3k0hA1 LYS 1727 HG3 0.02 -0.14 0.12 -0.04 1.46 1.42 3k0hA1 LYS 1727 HD2 0.12 -0.14 0.11 -0.04 1.69 1.74 3k0hA1 LYS 1727 HD3 0.11 -0.05 -0.07 -0.04 1.68 1.64 3k0hA1 LYS 1727 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 3k0hA1 LYS 1727 HE3 0.01 -0.06 0.05 -0.04 2.99 2.96 3k0hA1 MET 1728 H -0.07 0.17 0.08 -0.55 8.47 8.10 3k0hA1 MET 1728 HA -0.17 0.05 0.50 -0.75 4.52 4.15 3k0hA1 MET 1728 HB2 -1.14 -0.00 0.01 -0.04 2.15 0.98 3k0hA1 MET 1728 HB3 -0.29 -0.00 0.17 -0.04 2.03 1.87 3k0hA1 MET 1728 HG2 0.14 0.09 -0.18 -0.04 2.63 2.64 3k0hA1 MET 1728 HG3 -0.15 -0.03 -0.08 -0.04 2.56 2.26 3k0hA1 MET 1728 HE3 -0.21 0.01 0.01 -0.04 2.10 1.87 3k0hA1 LEU 1729 H -0.03 0.17 0.20 -0.55 8.37 8.16 3k0hA1 LEU 1729 HA 0.14 0.09 0.40 -0.75 4.35 4.22 3k0hA1 LEU 1729 HB2 0.31 0.00 0.00 -0.04 1.64 1.92 3k0hA1 LEU 1729 HB3 0.42 -0.06 0.07 -0.04 1.64 2.02 3k0hA1 LEU 1729 HG 0.03 0.12 0.00 -0.04 1.64 1.76 3k0hA1 LEU 1729 HD13 0.17 0.01 -0.14 -0.04 0.93 0.93 3k0hA1 LEU 1729 HD23 0.11 0.01 -0.08 -0.04 0.89 0.88 3k0hA1 ASN 1730 H 0.18 0.12 0.10 -0.55 8.53 8.38 3k0hA1 ASN 1730 HA 0.01 0.16 0.54 -0.75 4.76 4.72 3k0hA1 ASN 1730 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 3k0hA1 ASN 1730 HB3 -0.02 -0.16 -0.06 -0.04 2.79 2.51 3k0hA1 ASN 1730 HD21 -0.03 0.05 0.00 -0.04 7.03 7.02 3k0hA1 ASN 1730 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 3k0hA1 GLU 1731 H -0.54 0.27 0.16 -0.55 8.60 7.94 3k0hA1 GLU 1731 HA -1.17 0.04 0.40 -0.75 4.29 2.80 3k0hA1 GLU 1731 HB2 -2.42 -0.01 0.10 -0.04 2.09 -0.29 3k0hA1 GLU 1731 HB3 -2.21 0.02 -0.06 -0.04 1.99 -0.31 3k0hA1 GLU 1731 HG2 -1.32 0.05 0.00 -0.04 2.34 1.03 3k0hA1 GLU 1731 HG3 -1.79 -0.01 0.01 -0.04 2.34 0.51 3k0hA1 HIS 1732 H -0.54 0.12 -0.16 -0.55 8.41 7.29 3k0hA1 HIS 1732 HA 0.20 0.08 0.28 -0.75 4.63 4.44 3k0hA1 HIS 1732 HB2 -0.11 -0.09 0.02 -0.04 3.26 3.04 3k0hA1 HIS 1732 HB3 -0.02 0.06 -0.11 -0.04 3.20 3.09 3k0hA1 HIS 1732 HD2 0.09 0.01 -0.00 -0.04 6.97 7.02 3k0hA1 HIS 1732 HE1 0.26 0.05 0.01 -0.04 7.75 8.02 3k0hA1 ASP 1733 H -0.08 0.37 -0.81 -0.55 8.40 7.33 3k0hA1 ASP 1733 HA -0.12 0.12 0.38 -0.75 4.63 4.25 3k0hA1 ASP 1733 HB2 -0.10 0.11 0.05 -0.04 2.71 2.73 3k0hA1 ASP 1733 HB3 -0.36 -0.02 0.06 -0.04 2.70 2.34 3k0hA1 PHE 1734 H -0.10 0.64 0.05 -0.55 8.34 8.39 3k0hA1 PHE 1734 HA -0.62 0.25 0.99 -0.75 4.62 4.48 3k0hA1 PHE 1734 HB2 -0.20 0.03 0.05 -0.04 3.15 2.99 3k0hA1 PHE 1734 HB3 -0.15 -0.19 0.13 -0.04 3.06 2.81 3k0hA1 PHE 1734 HD2 0.13 0.04 -0.16 -0.04 7.28 7.24 3k0hA1 PHE 1734 HE2 0.14 -0.05 -0.10 -0.04 7.38 7.34 3k0hA1 PHE 1734 HZ 0.08 -0.00 -0.07 -0.04 7.32 7.29 3k0hA1 GLU 1735 H -0.15 0.26 -0.21 -0.55 8.60 7.95 3k0hA1 GLU 1735 HA -0.01 0.02 0.42 -0.75 4.29 3.97 3k0hA1 GLU 1735 HB2 0.23 0.00 -0.01 -0.04 2.09 2.27 3k0hA1 GLU 1735 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 3k0hA1 GLU 1735 HG2 0.00 0.05 -0.17 -0.04 2.34 2.19 3k0hA1 GLU 1735 HG3 0.06 0.17 0.16 -0.04 2.34 2.69 3k0hA1 VAL 1736 H 0.04 0.43 0.27 -0.55 8.24 8.43 3k0hA1 VAL 1736 HA 0.14 0.11 0.78 -0.75 4.13 4.41 3k0hA1 VAL 1736 HB 0.15 -0.02 0.07 -0.04 2.12 2.28 3k0hA1 VAL 1736 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 3k0hA1 VAL 1736 HG23 0.16 -0.03 -0.05 -0.04 0.95 0.98 3k0hA1 ARG 1737 H 0.16 0.28 0.29 -0.55 8.46 8.63 3k0hA1 ARG 1737 HA 0.01 0.02 0.36 -0.75 4.34 3.99 3k0hA1 ARG 1737 HB2 0.03 0.14 0.19 -0.04 1.90 2.22 3k0hA1 ARG 1737 HB3 0.00 -0.11 0.23 -0.04 1.80 1.88 3k0hA1 ARG 1737 HG2 0.11 -0.02 0.06 -0.04 1.67 1.78 3k0hA1 ARG 1737 HG3 0.27 0.04 0.14 -0.04 1.67 2.08 3k0hA1 ARG 1737 HD2 0.07 0.21 0.12 -0.04 3.22 3.58 3k0hA1 ARG 1737 HD3 0.04 -0.04 0.07 -0.04 3.22 3.24 3k0hA1 GLY 1738 H -0.03 0.30 0.02 -0.55 8.43 8.18 3k0hA1 GLY 1738 HA2 -0.71 0.03 0.42 -0.51 4.01 3.24 3k0hA1 GLY 1738 HA3 -0.49 0.26 0.27 -0.51 4.01 3.54 3k0hA1 ASP 1739 H -0.04 0.51 0.14 -0.55 8.40 8.47 3k0hA1 ASP 1739 HA -0.07 0.19 0.88 -0.75 4.63 4.87 3k0hA1 ASP 1739 HB2 -0.16 -0.08 -0.00 -0.04 2.71 2.43 3k0hA1 ASP 1739 HB3 -0.20 0.14 -0.35 -0.04 2.70 2.25 3k0hA1 VAL 1740 H -0.05 0.34 0.20 -0.55 8.24 8.18 3k0hA1 VAL 1740 HA 0.01 0.11 0.22 -0.75 4.13 3.72 3k0hA1 VAL 1740 HB 0.00 0.04 0.15 -0.04 2.12 2.28 3k0hA1 VAL 1740 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.88 3k0hA1 VAL 1740 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.89 3k0hA1 VAL 1741 H 0.06 -0.15 -0.63 -0.55 8.24 6.97 3k0hA1 VAL 1741 HA 0.06 0.28 0.94 -0.75 4.13 4.66 3k0hA1 VAL 1741 HB 0.10 -0.09 0.01 -0.04 2.12 2.09 3k0hA1 VAL 1741 HG13 0.10 0.02 -0.11 -0.04 0.97 0.94 3k0hA1 VAL 1741 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.80 3k0hA1 ASN 1742 H 0.15 -0.09 -0.03 -0.55 8.53 8.02 3k0hA1 ASN 1742 HA 0.13 0.25 0.66 -0.75 4.76 5.05 3k0hA1 ASN 1742 HB2 0.32 -0.06 0.03 -0.04 2.88 3.12 3k0hA1 ASN 1742 HB3 0.04 0.11 0.13 -0.04 2.79 3.03 3k0hA1 ASN 1742 HD21 0.11 -0.03 -0.07 -0.04 7.03 7.00 3k0hA1 ASN 1742 HD22 0.10 0.12 -0.07 -0.04 7.74 7.84 3k0hA1 GLY 1743 H 0.11 0.11 -0.23 -0.55 8.43 7.87 3k0hA1 GLY 1743 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 3k0hA1 GLY 1743 HA3 0.12 0.27 0.68 -0.51 4.01 4.57 3k0hA1 ARG 1744 H 0.01 0.18 0.08 -0.55 8.46 8.17 3k0hA1 ARG 1744 HA -0.04 0.02 0.30 -0.75 4.34 3.86 3k0hA1 ARG 1744 HB2 -0.01 0.06 -0.01 -0.04 1.90 1.91 3k0hA1 ARG 1744 HB3 -0.01 0.02 0.02 -0.04 1.80 1.78 3k0hA1 ARG 1744 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.54 3k0hA1 ARG 1744 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 3k0hA1 ARG 1744 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3k0hA1 ARG 1744 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.21 3k0hA1 ASN 1745 H -0.01 0.07 -0.34 -0.55 8.53 7.71 3k0hA1 ASN 1745 HA -0.04 0.21 0.85 -0.75 4.76 5.02 3k0hA1 ASN 1745 HB2 0.01 -0.07 0.08 -0.04 2.88 2.86 3k0hA1 ASN 1745 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 3k0hA1 ASN 1745 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 3k0hA1 ASN 1745 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 3k0hA1 HIS 1746 H -0.27 0.39 0.06 -0.55 8.41 8.05 3k0hA1 HIS 1746 HA 0.03 0.21 0.84 -0.75 4.63 4.96 3k0hA1 HIS 1746 HB2 0.04 0.05 0.14 -0.04 3.26 3.45 3k0hA1 HIS 1746 HB3 0.04 0.03 -0.03 -0.04 3.20 3.20 3k0hA1 HIS 1746 HD2 0.07 0.29 -0.43 -0.04 6.97 6.85 3k0hA1 HIS 1746 HE1 0.13 0.05 -0.12 -0.04 7.75 7.77 3k0hA1 GLN 1747 H -0.04 0.84 0.39 -0.55 8.47 9.11 3k0hA1 GLN 1747 HA 0.03 0.03 0.37 -0.75 4.36 4.04 3k0hA1 GLN 1747 HB2 0.04 0.19 -0.00 -0.04 2.15 2.34 3k0hA1 GLN 1747 HB3 0.01 -0.06 0.11 -0.04 2.02 2.03 3k0hA1 GLN 1747 HG2 0.05 -0.06 -0.66 -0.04 2.40 1.69 3k0hA1 GLN 1747 HG3 0.02 0.01 -0.15 -0.04 2.39 2.23 3k0hA1 GLN 1747 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 3k0hA1 GLN 1747 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 3k0hA1 GLY 1748 H 0.53 -0.01 -0.26 -0.55 8.43 8.15 3k0hA1 GLY 1748 HA2 0.05 0.18 0.23 -0.51 4.01 3.96 3k0hA1 GLY 1748 HA3 0.11 0.18 0.33 -0.51 4.01 4.12 3k0hA1 PRO 1749 HA -0.25 0.06 0.34 -0.51 4.44 4.08 3k0hA1 PRO 1749 HB2 -0.12 0.02 0.00 -0.04 2.28 2.14 3k0hA1 PRO 1749 HB3 -0.16 -0.03 0.09 -0.04 2.02 1.88 3k0hA1 PRO 1749 HG2 0.03 0.11 0.11 -0.04 2.03 2.24 3k0hA1 PRO 1749 HG3 -0.08 -0.04 0.08 -0.04 2.03 1.94 3k0hA1 PRO 1749 HD2 0.05 0.12 -0.07 -0.04 3.68 3.73 3k0hA1 PRO 1749 HD3 0.08 0.07 0.11 -0.04 3.65 3.86 3k0hA1 LYS 1750 H -0.11 0.09 -0.45 -0.55 8.42 7.39 3k0hA1 LYS 1750 HA -0.27 -0.02 0.38 -0.75 4.32 3.65 3k0hA1 LYS 1750 HB2 -0.08 -0.11 0.07 -0.04 1.87 1.71 3k0hA1 LYS 1750 HB3 -0.08 0.15 0.18 -0.04 1.79 2.00 3k0hA1 LYS 1750 HG2 -0.10 0.03 -0.09 -0.04 1.46 1.26 3k0hA1 LYS 1750 HG3 -0.13 -0.05 0.01 -0.04 1.46 1.25 3k0hA1 LYS 1750 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 3k0hA1 LYS 1750 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.64 3k0hA1 LYS 1750 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3k0hA1 LYS 1750 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3k0hA1 ARG 1751 H -0.10 0.47 0.07 -0.55 8.46 8.34 3k0hA1 ARG 1751 HA -0.11 -0.06 0.29 -0.75 4.34 3.71 3k0hA1 ARG 1751 HB2 -0.09 0.08 0.17 -0.04 1.90 2.01 3k0hA1 ARG 1751 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 3k0hA1 ARG 1751 HG2 -0.02 -0.15 0.10 -0.04 1.67 1.56 3k0hA1 ARG 1751 HG3 -0.02 0.23 0.15 -0.04 1.67 1.99 3k0hA1 ARG 1751 HD2 0.08 0.21 0.12 -0.04 3.22 3.58 3k0hA1 ARG 1751 HD3 0.03 -0.13 0.06 -0.04 3.22 3.15 3k0hA1 ALA 1752 H -0.43 0.38 -0.30 -0.55 8.40 7.50 3k0hA1 ALA 1752 HA -1.09 -0.04 0.23 -0.75 4.34 2.68 3k0hA1 ALA 1752 HB3 -0.65 0.04 0.14 -0.04 1.41 0.90 3k0hA1 ARG 1753 H -0.43 0.54 0.09 -0.55 8.46 8.12 3k0hA1 ARG 1753 HA -0.37 0.07 0.45 -0.75 4.34 3.73 3k0hA1 ARG 1753 HB2 -0.45 0.04 0.09 -0.04 1.90 1.53 3k0hA1 ARG 1753 HB3 -0.55 -0.11 0.14 -0.04 1.80 1.23 3k0hA1 ARG 1753 HG2 -0.65 0.13 0.03 -0.04 1.67 1.13 3k0hA1 ARG 1753 HG3 -0.57 0.38 0.16 -0.04 1.67 1.61 3k0hA1 ARG 1753 HD2 -1.71 -0.05 -0.02 -0.04 3.22 1.40 3k0hA1 ARG 1753 HD3 -1.62 -0.11 -0.03 -0.04 3.22 1.41 3k0hA1 GLU 1754 H -0.26 0.72 -0.68 -0.55 8.60 7.83 3k0hA1 GLU 1754 HA -0.13 0.09 1.03 -0.75 4.29 4.53 3k0hA1 GLU 1754 HB2 -0.11 0.06 0.15 -0.04 2.09 2.15 3k0hA1 GLU 1754 HB3 -0.08 -0.12 0.19 -0.04 1.99 1.94 3k0hA1 GLU 1754 HG2 -0.13 -0.03 -0.13 -0.04 2.34 2.01 3k0hA1 GLU 1754 HG3 -0.21 0.06 -0.23 -0.04 2.34 1.92 3k0hA1 SER 1755 H -0.17 0.45 0.13 -0.55 8.46 8.33 3k0hA1 SER 1755 HA -0.03 0.06 0.85 -0.75 4.49 4.62 3k0hA1 SER 1755 HB2 -0.03 0.03 -0.00 -0.04 3.95 3.91 3k0hA1 SER 1755 HB3 0.11 0.04 0.21 -0.04 3.93 4.26 3k0hA1 GLN 1756 H -0.10 0.19 0.10 -0.55 8.47 8.11 3k0hA1 GLN 1756 HA -0.04 0.13 0.29 -0.75 4.36 3.98 3k0hA1 GLN 1756 HB2 -0.06 -0.04 0.04 -0.04 2.15 2.04 3k0hA1 GLN 1756 HB3 -0.06 0.01 0.16 -0.04 2.02 2.09 3k0hA1 GLN 1756 HG2 -0.14 0.03 0.09 -0.04 2.40 2.34 3k0hA1 GLN 1756 HG3 -0.12 0.03 0.07 -0.04 2.39 2.34 3k0hA1 GLN 1756 HE21 -0.31 -0.06 -0.14 -0.04 6.97 6.42 3k0hA1 GLN 1756 HE22 -0.27 0.71 0.09 -0.04 7.69 8.18 3k0hA1 ASP 1757 H -0.02 -0.01 -1.00 -0.55 8.40 6.82 3k0hA1 ASP 1757 HA -0.01 0.17 0.83 -0.75 4.63 4.86 3k0hA1 ASP 1757 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.65 3k0hA1 ASP 1757 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.60 3k0hA1 ARG 1758 H -0.00 0.54 -0.03 -0.55 8.46 8.41 3k0hA1 ARG 1758 HA -0.00 0.08 0.70 -0.75 4.34 4.36 3k0hA1 ARG 1758 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 3k0hA1 ARG 1758 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.69 3k0hA1 ARG 1758 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.63 3k0hA1 ARG 1758 HG3 0.01 0.12 0.34 -0.04 1.67 2.11 3k0hA1 ARG 1758 HD2 0.00 0.02 0.08 -0.04 3.22 3.28 3k0hA1 ARG 1758 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.18 3k0hA1 LYS 1759 H -0.01 0.11 0.01 -0.55 8.42 7.97 3k0hA1 LYS 1759 HA -0.00 0.18 0.63 -0.75 4.32 4.37 3k0hA1 LYS 1759 HB2 -0.02 -0.00 -0.12 -0.04 1.87 1.69 3k0hA1 LYS 1759 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.69 3k0hA1 LYS 1759 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.20 3k0hA1 LYS 1759 HG3 0.00 -0.06 -0.11 -0.04 1.46 1.25 3k0hA1 LYS 1759 HD2 -0.01 -0.01 -0.24 -0.04 1.69 1.40 3k0hA1 LYS 1759 HD3 -0.00 0.09 -0.01 -0.04 1.68 1.72 3k0hA1 LYS 1759 HE2 -0.01 0.11 -0.00 -0.04 2.99 3.04 3k0hA1 LYS 1759 HE3 0.00 -0.10 -0.03 -0.04 2.99 2.83 3k0hA1 ILE 1760 H -0.51 0.18 0.15 -0.55 8.25 7.52 3k0hA1 ILE 1760 HA -0.26 0.04 0.10 -0.75 4.18 3.30 3k0hA1 ILE 1760 HB -0.62 -0.09 -0.11 -0.04 1.89 1.02 3k0hA1 ILE 1760 HG12 -1.11 0.05 0.03 -0.04 1.49 0.42 3k0hA1 ILE 1760 HG13 -1.64 -0.00 -0.16 -0.04 1.21 -0.64 3k0hA1 ILE 1760 HG23 -0.79 -0.00 -0.16 -0.04 0.93 -0.06 3k0hA1 ILE 1760 HD13 -1.03 -0.02 -0.27 -0.04 0.88 -0.48 3k0hA1 PHE 1761 H -0.18 0.57 -0.51 -0.55 8.34 7.67 3k0hA1 PHE 1761 HA 0.01 0.20 0.82 -0.75 4.62 4.89 3k0hA1 PHE 1761 HB2 -0.04 -0.04 -0.37 -0.04 3.15 2.66 3k0hA1 PHE 1761 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 3k0hA1 PHE 1761 HD2 -0.04 0.18 -0.20 -0.04 7.28 7.18 3k0hA1 PHE 1761 HE2 -0.41 -0.05 -0.17 -0.04 7.38 6.71 3k0hA1 PHE 1761 HZ -0.92 -0.04 -0.12 -0.04 7.32 6.19 3k0hA1 ARG 1762 H 0.04 0.67 -0.10 -0.55 8.46 8.52 3k0hA1 ARG 1762 HA 0.06 0.02 0.51 -0.75 4.34 4.18 3k0hA1 ARG 1762 HB2 0.04 -0.03 -0.04 -0.04 1.90 1.83 3k0hA1 ARG 1762 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 3k0hA1 ARG 1762 HG2 0.01 -0.13 0.13 -0.04 1.67 1.64 3k0hA1 ARG 1762 HG3 -0.00 0.75 0.13 -0.04 1.67 2.50 3k0hA1 ARG 1762 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 3k0hA1 ARG 1762 HD3 -0.00 -0.13 0.00 -0.04 3.22 3.05 3k0hA1 GLY 1763 H 0.07 0.14 0.19 -0.55 8.43 8.28 3k0hA1 GLY 1763 HA2 0.08 -0.04 0.31 -0.51 4.01 3.85 3k0hA1 GLY 1763 HA3 0.11 0.02 0.26 -0.51 4.01 3.89 3k0hA1 LEU 1764 H 0.10 0.36 -0.13 -0.55 8.37 8.15 3k0hA1 LEU 1764 HA 0.09 0.30 1.08 -0.75 4.35 5.06 3k0hA1 LEU 1764 HB2 0.08 -0.03 -0.00 -0.04 1.64 1.65 3k0hA1 LEU 1764 HB3 0.02 -0.06 -0.10 -0.04 1.64 1.45 3k0hA1 LEU 1764 HG 0.15 0.27 -0.46 -0.04 1.64 1.56 3k0hA1 LEU 1764 HD13 0.21 -0.05 -0.10 -0.04 0.93 0.95 3k0hA1 LEU 1764 HD23 0.04 0.05 -0.09 -0.04 0.89 0.85 3k0hA1 GLU 1765 H 0.05 0.60 0.17 -0.55 8.60 8.87 3k0hA1 GLU 1765 HA 0.11 0.27 1.02 -0.75 4.29 4.92 3k0hA1 GLU 1765 HB2 0.10 -0.02 -0.01 -0.04 2.09 2.12 3k0hA1 GLU 1765 HB3 0.34 -0.06 -0.08 -0.04 1.99 2.15 3k0hA1 GLU 1765 HG2 0.11 0.08 -0.07 -0.04 2.34 2.42 3k0hA1 GLU 1765 HG3 0.08 0.03 -0.16 -0.04 2.34 2.25 3k0hA1 ILE 1766 H 0.10 0.57 0.17 -0.55 8.25 8.54 3k0hA1 ILE 1766 HA 0.14 0.32 1.04 -0.75 4.18 4.93 3k0hA1 ILE 1766 HB 0.03 -0.02 -0.04 -0.04 1.89 1.83 3k0hA1 ILE 1766 HG12 0.02 0.03 -0.17 -0.04 1.49 1.33 3k0hA1 ILE 1766 HG13 -0.01 -0.03 -0.44 -0.04 1.21 0.69 3k0hA1 ILE 1766 HG23 0.07 -0.04 -0.29 -0.04 0.93 0.63 3k0hA1 ILE 1766 HD13 -0.27 -0.00 -0.16 -0.04 0.88 0.40 3k0hA1 CYS 1767 H 0.25 0.66 0.29 -0.55 8.50 9.15 3k0hA1 CYS 1767 HA 0.04 0.29 1.03 -0.75 4.58 5.18 3k0hA1 CYS 1767 HB2 -0.36 -0.00 -0.22 -0.04 2.97 2.34 3k0hA1 CYS 1767 HB3 0.12 -0.04 0.04 -0.04 2.97 3.05 3k0hA1 CYS 1768 H 0.08 0.18 0.00 -0.55 8.50 8.21 3k0hA1 CYS 1768 HA 0.25 0.13 0.69 -0.75 4.58 4.90 3k0hA1 CYS 1768 HB2 0.02 -0.02 0.14 -0.04 2.97 3.07 3k0hA1 CYS 1768 HB3 -0.13 0.00 -0.02 -0.04 2.97 2.78 3k0hA1 TYR 1769 H 0.46 0.73 0.40 -0.55 8.29 9.32 3k0hA1 TYR 1769 HA 0.17 0.11 0.69 -0.75 4.56 4.78 3k0hA1 TYR 1769 HB2 0.14 0.03 -0.09 -0.04 3.06 3.10 3k0hA1 TYR 1769 HB3 0.20 -0.01 0.07 -0.04 2.98 3.20 3k0hA1 TYR 1769 HD2 0.16 0.03 -0.01 -0.04 7.15 7.28 3k0hA1 TYR 1769 HE2 0.17 0.01 0.00 -0.04 6.85 6.99 3k0hA1 GLY 1770 H -0.13 0.10 0.19 -0.55 8.43 8.04 3k0hA1 GLY 1770 HA2 -0.55 -0.01 0.35 -0.51 4.01 3.29 3k0hA1 GLY 1770 HA3 -0.43 0.12 0.54 -0.51 4.01 3.73 3k0hA1 PRO 1771 HA -0.12 0.00 0.49 -0.51 4.44 4.30 3k0hA1 PRO 1771 HB2 -0.35 0.12 -0.00 -0.04 2.28 2.01 3k0hA1 PRO 1771 HB3 -0.24 0.01 0.13 -0.04 2.02 1.87 3k0hA1 PRO 1771 HG2 -0.79 0.09 0.10 -0.04 2.03 1.39 3k0hA1 PRO 1771 HG3 -0.54 0.00 0.10 -0.04 2.03 1.55 3k0hA1 PRO 1771 HD2 -1.65 0.13 0.16 -0.04 3.68 2.27 3k0hA1 PRO 1771 HD3 -1.28 0.05 0.25 -0.04 3.65 2.62 3k0hA1 PHE 1772 H 0.14 0.13 0.24 -0.55 8.34 8.30 3k0hA1 PHE 1772 HA 0.01 0.15 0.85 -0.75 4.62 4.89 3k0hA1 PHE 1772 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 3k0hA1 PHE 1772 HB3 0.02 -0.02 0.12 -0.04 3.06 3.15 3k0hA1 PHE 1772 HD2 0.01 -0.06 -0.06 -0.04 7.28 7.13 3k0hA1 PHE 1772 HE2 0.05 0.01 -0.36 -0.04 7.38 7.05 3k0hA1 PHE 1772 HZ 0.10 0.17 -0.15 -0.04 7.32 7.40 3k0hA1 THR 1773 H 0.20 0.20 0.20 -0.55 8.28 8.33 3k0hA1 THR 1773 HA 0.08 0.24 1.03 -0.75 4.39 4.99 3k0hA1 THR 1773 HB 0.06 0.00 0.07 -0.04 4.32 4.41 3k0hA1 THR 1773 HG23 0.04 0.03 -0.19 -0.04 1.22 1.05 3k0hA1 ASN 1774 H 0.06 0.21 0.10 -0.55 8.53 8.36 3k0hA1 ASN 1774 HA 0.06 0.03 0.35 -0.75 4.76 4.46 3k0hA1 ASN 1774 HB2 0.09 0.18 -0.36 -0.04 2.88 2.75 3k0hA1 ASN 1774 HB3 0.08 -0.02 0.12 -0.04 2.79 2.93 3k0hA1 ASN 1774 HD21 0.05 0.04 -0.03 -0.04 7.03 7.04 3k0hA1 ASN 1774 HD22 0.07 0.02 -0.11 -0.04 7.74 7.68 3k0hA1 MET 1775 H 0.09 0.03 -1.52 -0.55 8.47 6.51 3k0hA1 MET 1775 HA 0.07 0.12 0.68 -0.75 4.52 4.64 3k0hA1 MET 1775 HB2 0.09 0.03 -0.20 -0.04 2.15 2.03 3k0hA1 MET 1775 HB3 0.06 -0.02 0.02 -0.04 2.03 2.06 3k0hA1 MET 1775 HG2 -0.00 0.05 -0.18 -0.04 2.63 2.45 3k0hA1 MET 1775 HG3 0.07 -0.02 0.01 -0.04 2.56 2.59 3k0hA1 MET 1775 HE3 0.11 -0.01 -0.09 -0.04 2.10 2.07 3k0hA1 PRO 1776 HA 0.04 0.10 0.48 -0.51 4.44 4.55 3k0hA1 PRO 1776 HB2 0.03 -0.13 -0.03 -0.04 2.28 2.11 3k0hA1 PRO 1776 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 3k0hA1 PRO 1776 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 3k0hA1 PRO 1776 HG3 0.04 0.09 0.02 -0.04 2.03 2.15 3k0hA1 PRO 1776 HD2 0.06 0.08 0.15 -0.04 3.68 3.93 3k0hA1 PRO 1776 HD3 0.06 0.19 0.01 -0.04 3.65 3.87 3k0hA1 THR 1777 H 0.01 0.19 0.17 -0.55 8.28 8.10 3k0hA1 THR 1777 HA -0.25 0.10 0.37 -0.75 4.39 3.86 3k0hA1 THR 1777 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 3k0hA1 THR 1777 HG23 -0.04 0.03 -0.16 -0.04 1.22 1.01 3k0hA1 ASP 1778 H -0.00 0.12 -0.10 -0.55 8.40 7.87 3k0hA1 ASP 1778 HA 0.01 0.11 0.33 -0.75 4.63 4.33 3k0hA1 ASP 1778 HB2 -0.00 0.07 -0.02 -0.04 2.71 2.72 3k0hA1 ASP 1778 HB3 -0.00 0.06 0.07 -0.04 2.70 2.78 3k0hA1 GLN 1779 H 0.04 0.15 -0.57 -0.55 8.47 7.54 3k0hA1 GLN 1779 HA 0.26 0.11 0.53 -0.75 4.36 4.50 3k0hA1 GLN 1779 HB2 0.07 0.15 0.05 -0.04 2.15 2.38 3k0hA1 GLN 1779 HB3 0.16 -0.01 -0.03 -0.04 2.02 2.11 3k0hA1 GLN 1779 HG2 0.07 -0.09 -0.04 -0.04 2.40 2.30 3k0hA1 GLN 1779 HG3 0.11 -0.00 0.01 -0.04 2.39 2.46 3k0hA1 GLN 1779 HE21 -0.00 0.07 -0.08 -0.04 6.97 6.92 3k0hA1 GLN 1779 HE22 0.03 -0.06 -0.11 -0.04 7.69 7.51 3k0hA1 LEU 1780 H -0.04 0.38 -0.05 -0.55 8.37 8.11 3k0hA1 LEU 1780 HA -0.07 0.01 0.43 -0.75 4.35 3.97 3k0hA1 LEU 1780 HB2 -0.22 -0.02 0.03 -0.04 1.64 1.39 3k0hA1 LEU 1780 HB3 -0.27 0.12 0.09 -0.04 1.64 1.54 3k0hA1 LEU 1780 HG -0.13 0.02 -0.23 -0.04 1.64 1.25 3k0hA1 LEU 1780 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.70 3k0hA1 LEU 1780 HD23 -0.43 -0.00 -0.09 -0.04 0.89 0.33 3k0hA1 GLU 1781 H -0.02 0.59 -0.24 -0.55 8.60 8.39 3k0hA1 GLU 1781 HA 0.02 0.01 0.34 -0.75 4.29 3.92 3k0hA1 GLU 1781 HB2 0.05 0.03 0.08 -0.04 2.09 2.20 3k0hA1 GLU 1781 HB3 0.06 0.01 -0.07 -0.04 1.99 1.94 3k0hA1 GLU 1781 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3k0hA1 GLU 1781 HG3 -0.04 0.01 -0.04 -0.04 2.34 2.23 3k0hA1 TRP 1782 H 0.25 0.59 -0.13 -0.55 7.97 8.12 3k0hA1 TRP 1782 HA 0.01 0.01 0.38 -0.75 4.62 4.27 3k0hA1 TRP 1782 HB2 -0.00 0.03 0.13 -0.04 3.23 3.35 3k0hA1 TRP 1782 HB3 0.00 0.02 0.13 -0.04 3.23 3.34 3k0hA1 TRP 1782 HD1 0.01 -0.01 0.05 -0.04 7.22 7.23 3k0hA1 TRP 1782 HE1 0.01 0.04 -0.05 -0.04 10.20 10.16 3k0hA1 TRP 1782 HE3 0.02 -0.07 -0.06 -0.04 7.59 7.44 3k0hA1 TRP 1782 HZ2 0.01 0.01 -0.15 -0.04 7.44 7.27 3k0hA1 TRP 1782 HZ3 0.03 -0.01 -0.14 -0.04 7.13 6.97 3k0hA1 TRP 1782 HH2 0.02 -0.09 -0.35 -0.04 7.19 6.73 3k0hA1 MET 1783 H 0.07 0.68 -0.23 -0.55 8.47 8.45 3k0hA1 MET 1783 HA -0.29 0.01 0.26 -0.75 4.52 3.75 3k0hA1 MET 1783 HB2 -0.06 0.02 0.08 -0.04 2.15 2.16 3k0hA1 MET 1783 HB3 -0.07 0.05 0.11 -0.04 2.03 2.08 3k0hA1 MET 1783 HG2 -0.13 0.06 -0.20 -0.04 2.63 2.32 3k0hA1 MET 1783 HG3 -0.12 -0.04 -0.19 -0.04 2.56 2.17 3k0hA1 MET 1783 HE3 -0.12 -0.03 -0.12 -0.04 2.10 1.79 3k0hA1 VAL 1784 H 0.01 0.54 -0.10 -0.55 8.24 8.14 3k0hA1 VAL 1784 HA 0.20 -0.01 0.14 -0.75 4.13 3.71 3k0hA1 VAL 1784 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 3k0hA1 VAL 1784 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.88 3k0hA1 VAL 1784 HG23 0.04 0.02 -0.12 -0.04 0.95 0.84 3k0hA1 GLN 1785 H 0.09 0.52 -0.30 -0.55 8.47 8.24 3k0hA1 GLN 1785 HA 0.09 0.17 0.45 -0.75 4.36 4.33 3k0hA1 GLN 1785 HB2 0.20 0.07 0.10 -0.04 2.15 2.48 3k0hA1 GLN 1785 HB3 0.13 -0.01 0.00 -0.04 2.02 2.10 3k0hA1 GLN 1785 HG2 0.10 -0.02 -0.06 -0.04 2.40 2.38 3k0hA1 GLN 1785 HG3 0.13 0.13 -0.04 -0.04 2.39 2.57 3k0hA1 GLN 1785 HE21 0.07 -0.02 -0.00 -0.04 6.97 6.97 3k0hA1 GLN 1785 HE22 0.07 -0.16 0.03 -0.04 7.69 7.59 3k0hA1 LEU 1786 H -0.10 0.64 -0.02 -0.55 8.37 8.35 3k0hA1 LEU 1786 HA -0.05 -0.01 0.41 -0.75 4.35 3.94 3k0hA1 LEU 1786 HB2 -0.28 0.08 0.07 -0.04 1.64 1.47 3k0hA1 LEU 1786 HB3 -0.22 0.22 -0.11 -0.04 1.64 1.49 3k0hA1 LEU 1786 HG -0.61 0.03 0.00 -0.04 1.64 1.02 3k0hA1 LEU 1786 HD13 -1.25 -0.05 -0.18 -0.04 0.93 -0.59 3k0hA1 LEU 1786 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 3k0hA1 CYS 1787 H -0.01 0.24 -0.60 -0.55 8.50 7.58 3k0hA1 CYS 1787 HA -0.09 0.21 0.70 -0.75 4.58 4.64 3k0hA1 CYS 1787 HB2 0.00 0.05 -0.02 -0.04 2.97 2.96 3k0hA1 CYS 1787 HB3 -0.71 -0.18 0.02 -0.04 2.97 2.06 3k0hA1 GLY 1788 H 0.05 0.63 -0.28 -0.55 8.43 8.29 3k0hA1 GLY 1788 HA2 0.05 0.03 0.26 -0.51 4.01 3.84 3k0hA1 GLY 1788 HA3 0.05 0.01 0.44 -0.51 4.01 4.00 3k0hA1 ALA 1789 H 0.23 0.19 -0.16 -0.55 8.40 8.11 3k0hA1 ALA 1789 HA 0.13 0.24 0.59 -0.75 4.34 4.55 3k0hA1 ALA 1789 HB3 0.08 -0.07 -0.10 -0.04 1.41 1.28 3k0hA1 SER 1790 H 0.08 0.55 0.35 -0.55 8.46 8.89 3k0hA1 SER 1790 HA 0.07 0.12 0.84 -0.75 4.49 4.77 3k0hA1 SER 1790 HB2 0.06 0.06 0.03 -0.04 3.95 4.05 3k0hA1 SER 1790 HB3 0.07 0.05 0.15 -0.04 3.93 4.17 3k0hA1 VAL 1791 H 0.06 0.13 0.10 -0.55 8.24 7.98 3k0hA1 VAL 1791 HA 0.05 0.19 0.51 -0.75 4.13 4.13 3k0hA1 VAL 1791 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 3k0hA1 VAL 1791 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 3k0hA1 VAL 1791 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.89 3k0hA1 VAL 1792 H 0.01 0.56 0.35 -0.55 8.24 8.61 3k0hA1 VAL 1792 HA -0.04 0.13 0.75 -0.75 4.13 4.21 3k0hA1 VAL 1792 HB -0.19 0.02 -0.23 -0.04 2.12 1.68 3k0hA1 VAL 1792 HG13 -0.43 -0.03 -0.39 -0.04 0.97 0.08 3k0hA1 VAL 1792 HG23 0.04 0.02 -0.26 -0.04 0.95 0.71 3k0hA1 LYS 1793 H -0.07 0.14 0.08 -0.55 8.42 8.02 3k0hA1 LYS 1793 HA -0.01 0.19 0.64 -0.75 4.32 4.38 3k0hA1 LYS 1793 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 3k0hA1 LYS 1793 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 3k0hA1 LYS 1793 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.27 3k0hA1 LYS 1793 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.40 3k0hA1 LYS 1793 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3k0hA1 LYS 1793 HD3 0.01 0.06 -0.06 -0.04 1.68 1.65 3k0hA1 LYS 1793 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 3k0hA1 LYS 1793 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 3k0hA1 GLU 1794 H -0.13 0.14 -0.00 -0.55 8.60 8.06 3k0hA1 GLU 1794 HA -0.05 0.25 0.97 -0.75 4.29 4.70 3k0hA1 GLU 1794 HB2 -0.07 -0.06 -0.06 -0.04 2.09 1.86 3k0hA1 GLU 1794 HB3 -0.02 0.06 0.04 -0.04 1.99 2.02 3k0hA1 GLU 1794 HG2 -0.03 -0.22 -0.35 -0.04 2.34 1.69 3k0hA1 GLU 1794 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.28 3k0hA1 LEU 1795 H -0.18 0.20 0.10 -0.55 8.37 7.94 3k0hA1 LEU 1795 HA -0.34 0.07 0.21 -0.75 4.35 3.53 3k0hA1 LEU 1795 HB2 -0.15 -0.00 0.07 -0.04 1.64 1.52 3k0hA1 LEU 1795 HB3 -0.08 0.10 -0.07 -0.04 1.64 1.56 3k0hA1 LEU 1795 HG -0.67 -0.05 0.06 -0.04 1.64 0.94 3k0hA1 LEU 1795 HD13 -0.48 0.01 -0.02 -0.04 0.93 0.41 3k0hA1 LEU 1795 HD23 -0.25 0.00 -0.07 -0.04 0.89 0.53 3k0hA1 SER 1796 H -0.09 -0.01 -0.41 -0.55 8.46 7.40 3k0hA1 SER 1796 HA -0.00 0.20 0.37 -0.75 4.49 4.31 3k0hA1 SER 1796 HB2 -0.01 0.04 0.14 -0.04 3.95 4.09 3k0hA1 SER 1796 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 3k0hA1 SER 1797 H -0.18 0.60 -0.48 -0.55 8.46 7.86 3k0hA1 SER 1797 HA -0.02 0.31 1.02 -0.75 4.49 5.04 3k0hA1 SER 1797 HB2 -0.06 -0.01 0.17 -0.04 3.95 4.01 3k0hA1 SER 1797 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 3k0hA1 PHE 1798 H -0.03 0.25 -0.21 -0.55 8.34 7.79 3k0hA1 PHE 1798 HA -0.01 0.02 0.48 -0.75 4.62 4.35 3k0hA1 PHE 1798 HB2 -0.03 0.05 0.00 -0.04 3.15 3.13 3k0hA1 PHE 1798 HB3 -0.02 0.04 -0.20 -0.04 3.06 2.83 3k0hA1 PHE 1798 HD2 -0.03 0.04 -0.04 -0.04 7.28 7.22 3k0hA1 PHE 1798 HE2 -0.04 0.01 -0.26 -0.04 7.38 7.05 3k0hA1 PHE 1798 HZ -0.03 0.01 -0.28 -0.04 7.32 6.98 3k0hA1 THR 1799 H 0.19 0.11 -0.00 -0.55 8.28 8.03 3k0hA1 THR 1799 HA 0.05 0.08 0.44 -0.75 4.39 4.21 3k0hA1 THR 1799 HB 0.06 -0.05 0.12 -0.04 4.32 4.40 3k0hA1 THR 1799 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 3k0hA1 LEU 1800 H 0.04 0.30 0.11 -0.55 8.37 8.28 3k0hA1 LEU 1800 HA 0.00 0.08 0.28 -0.75 4.35 3.96 3k0hA1 LEU 1800 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 3k0hA1 LEU 1800 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 3k0hA1 LEU 1800 HG 0.03 0.07 0.03 -0.04 1.64 1.73 3k0hA1 LEU 1800 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 3k0hA1 LEU 1800 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 3k0hA1 GLY 1801 H -0.02 0.16 0.17 -0.55 8.43 8.20 3k0hA1 GLY 1801 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 3k0hA1 GLY 1801 HA3 -0.02 0.12 0.85 -0.51 4.01 4.45 3k0hA1 THR 1802 H -0.05 -0.14 0.20 -0.55 8.28 7.74 3k0hA1 THR 1802 HA -0.11 0.28 0.83 -0.75 4.39 4.64 3k0hA1 THR 1802 HB -0.07 0.06 0.04 -0.04 4.32 4.30 3k0hA1 THR 1802 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 3k0hA1 GLY 1803 H -0.05 -0.10 0.17 -0.55 8.43 7.91 3k0hA1 GLY 1803 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 3k0hA1 GLY 1803 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 3k0hA1 VAL 1804 H -0.09 -0.02 -0.53 -0.55 8.24 7.04 3k0hA1 VAL 1804 HA -0.07 0.30 0.90 -0.75 4.13 4.50 3k0hA1 VAL 1804 HB -0.02 0.00 -0.16 -0.04 2.12 1.90 3k0hA1 VAL 1804 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 3k0hA1 VAL 1804 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 3k0hA1 HIS 1805 H 0.07 0.30 0.14 -0.55 8.41 8.38 3k0hA1 HIS 1805 HA -0.09 0.20 0.90 -0.75 4.63 4.89 3k0hA1 HIS 1805 HB2 -0.03 0.13 0.27 -0.04 3.26 3.59 3k0hA1 HIS 1805 HB3 -0.08 -0.03 0.06 -0.04 3.20 3.11 3k0hA1 HIS 1805 HD2 -0.05 -0.04 0.02 -0.04 6.97 6.84 3k0hA1 HIS 1805 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 3k0hA1 PRO 1806 HA -0.19 0.28 0.78 -0.51 4.44 4.80 3k0hA1 PRO 1806 HB2 -1.48 -0.05 -0.10 -0.04 2.28 0.61 3k0hA1 PRO 1806 HB3 -0.64 -0.04 -0.06 -0.04 2.02 1.23 3k0hA1 PRO 1806 HG2 -0.38 0.01 0.04 -0.04 2.03 1.66 3k0hA1 PRO 1806 HG3 -0.34 0.04 -0.06 -0.04 2.03 1.63 3k0hA1 PRO 1806 HD2 -0.14 0.10 0.26 -0.04 3.68 3.86 3k0hA1 PRO 1806 HD3 -0.17 0.28 0.12 -0.04 3.65 3.85 3k0hA1 ILE 1807 H -0.14 0.46 0.32 -0.55 8.25 8.35 3k0hA1 ILE 1807 HA -0.21 0.21 0.84 -0.75 4.18 4.27 3k0hA1 ILE 1807 HB -0.12 -0.08 -0.05 -0.04 1.89 1.60 3k0hA1 ILE 1807 HG12 -0.31 0.04 -0.16 -0.04 1.49 1.02 3k0hA1 ILE 1807 HG13 -0.18 -0.03 -1.04 -0.04 1.21 -0.08 3k0hA1 ILE 1807 HG23 -0.39 -0.03 -0.36 -0.04 0.93 0.11 3k0hA1 ILE 1807 HD13 -0.38 -0.02 -0.20 -0.04 0.88 0.25 3k0hA1 VAL 1808 H -0.05 0.80 0.25 -0.55 8.24 8.69 3k0hA1 VAL 1808 HA 0.19 0.15 1.06 -0.75 4.13 4.78 3k0hA1 VAL 1808 HB 0.05 0.01 0.13 -0.04 2.12 2.27 3k0hA1 VAL 1808 HG13 0.17 0.00 -0.14 -0.04 0.97 0.96 3k0hA1 VAL 1808 HG23 0.18 -0.01 -0.10 -0.04 0.95 0.98 3k0hA1 VAL 1809 H 0.19 0.56 0.22 -0.55 8.24 8.66 3k0hA1 VAL 1809 HA 0.11 0.27 0.95 -0.75 4.13 4.71 3k0hA1 VAL 1809 HB 0.19 -0.06 -0.03 -0.04 2.12 2.17 3k0hA1 VAL 1809 HG13 0.22 -0.01 -0.34 -0.04 0.97 0.80 3k0hA1 VAL 1809 HG23 0.17 0.02 -0.33 -0.04 0.95 0.76 3k0hA1 VAL 1810 H 0.10 0.88 0.45 -0.55 8.24 9.12 3k0hA1 VAL 1810 HA 0.13 0.31 0.99 -0.75 4.13 4.80 3k0hA1 VAL 1810 HB -0.02 -0.03 0.00 -0.04 2.12 2.03 3k0hA1 VAL 1810 HG13 0.23 0.07 -0.14 -0.04 0.97 1.08 3k0hA1 VAL 1810 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.64 3k0hA1 GLN 1811 H -0.30 0.40 0.09 -0.55 8.47 8.12 3k0hA1 GLN 1811 HA -0.02 0.08 0.96 -0.75 4.36 4.64 3k0hA1 GLN 1811 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 3k0hA1 GLN 1811 HB3 -0.26 0.18 0.31 -0.04 2.02 2.20 3k0hA1 GLN 1811 HG2 0.04 -0.07 0.03 -0.04 2.40 2.35 3k0hA1 GLN 1811 HG3 0.11 -0.02 0.12 -0.04 2.39 2.56 3k0hA1 GLN 1811 HE21 0.07 0.02 -0.00 -0.04 6.97 7.02 3k0hA1 GLN 1811 HE22 0.06 -0.02 0.00 -0.04 7.69 7.69 3k0hA1 PRO 1812 HA -0.33 0.08 0.33 -0.51 4.44 4.01 3k0hA1 PRO 1812 HB2 -0.11 0.04 0.03 -0.04 2.28 2.20 3k0hA1 PRO 1812 HB3 -0.67 0.07 0.07 -0.04 2.02 1.45 3k0hA1 PRO 1812 HG2 -0.25 0.09 0.07 -0.04 2.03 1.90 3k0hA1 PRO 1812 HG3 -0.73 0.08 0.00 -0.04 2.03 1.35 3k0hA1 PRO 1812 HD2 -0.08 0.04 0.22 -0.04 3.68 3.82 3k0hA1 PRO 1812 HD3 -0.16 0.26 -0.01 -0.04 3.65 3.71 3k0hA1 ASP 1813 H 0.03 0.05 -0.15 -0.55 8.40 7.78 3k0hA1 ASP 1813 HA 0.09 0.08 0.37 -0.75 4.63 4.42 3k0hA1 ASP 1813 HB2 0.06 -0.08 0.05 -0.04 2.71 2.69 3k0hA1 ASP 1813 HB3 0.06 0.04 -0.05 -0.04 2.70 2.72 3k0hA1 ALA 1814 H 0.10 0.22 -0.31 -0.55 8.40 7.86 3k0hA1 ALA 1814 HA 0.04 0.08 0.16 -0.75 4.34 3.86 3k0hA1 ALA 1814 HB3 -0.06 0.03 -0.08 -0.04 1.41 1.25 3k0hA1 TRP 1815 H 0.37 0.52 -0.52 -0.55 7.97 7.80 3k0hA1 TRP 1815 HA -0.03 0.05 0.75 -0.75 4.62 4.63 3k0hA1 TRP 1815 HB2 0.14 0.24 0.17 -0.04 3.23 3.74 3k0hA1 TRP 1815 HB3 0.04 -0.18 0.08 -0.04 3.23 3.12 3k0hA1 TRP 1815 HD1 -0.11 0.17 -0.02 -0.04 7.22 7.22 3k0hA1 TRP 1815 HE1 -0.26 -0.00 -0.04 -0.04 10.20 9.85 3k0hA1 TRP 1815 HE3 -0.03 -0.07 -0.02 -0.04 7.59 7.43 3k0hA1 TRP 1815 HZ2 -0.35 0.08 -0.11 -0.04 7.44 7.02 3k0hA1 TRP 1815 HZ3 -0.04 0.01 -0.11 -0.04 7.13 6.95 3k0hA1 TRP 1815 HH2 -0.21 0.03 -0.08 -0.04 7.19 6.88 3k0hA1 THR 1816 H 0.08 0.10 0.17 -0.55 8.28 8.08 3k0hA1 THR 1816 HA 0.08 0.26 0.85 -0.75 4.39 4.83 3k0hA1 THR 1816 HB -0.01 0.04 0.00 -0.04 4.32 4.31 3k0hA1 THR 1816 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 3k0hA1 GLU 1817 H 0.27 0.10 -0.13 -0.55 8.60 8.29 3k0hA1 GLU 1817 HA 0.07 0.20 0.87 -0.75 4.29 4.68 3k0hA1 GLU 1817 HB2 0.15 0.06 -0.06 -0.04 2.09 2.20 3k0hA1 GLU 1817 HB3 0.41 -0.05 -0.01 -0.04 1.99 2.29 3k0hA1 GLU 1817 HG2 0.13 0.03 -0.23 -0.04 2.34 2.22 3k0hA1 GLU 1817 HG3 -0.02 -0.08 -0.75 -0.04 2.34 1.46 3k0hA1 ASP 1818 H 0.01 0.13 0.07 -0.55 8.40 8.06 3k0hA1 ASP 1818 HA -0.03 0.15 0.47 -0.75 4.63 4.46 3k0hA1 ASP 1818 HB2 -0.01 -0.01 0.19 -0.04 2.71 2.84 3k0hA1 ASP 1818 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 3k0hA1 ASN 1819 H -0.04 0.17 0.05 -0.55 8.53 8.16 3k0hA1 ASN 1819 HA -0.11 0.14 1.02 -0.75 4.76 5.06 3k0hA1 ASN 1819 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 3k0hA1 ASN 1819 HB3 -0.02 0.05 0.14 -0.04 2.79 2.93 3k0hA1 ASN 1819 HD21 -0.05 0.04 -0.04 -0.04 7.03 6.95 3k0hA1 ASN 1819 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 3k0hA1 GLY 1820 H -0.52 -0.02 0.08 -0.55 8.43 7.42 3k0hA1 GLY 1820 HA2 -0.05 0.24 0.71 -0.51 4.01 4.40 3k0hA1 GLY 1820 HA3 -0.05 0.06 0.13 -0.51 4.01 3.63 3k0hA1 PHE 1821 H -1.00 0.08 0.15 -0.55 8.34 7.01 3k0hA1 PHE 1821 HA -0.42 0.26 0.88 -0.75 4.62 4.59 3k0hA1 PHE 1821 HB2 -0.74 0.04 0.09 -0.04 3.15 2.50 3k0hA1 PHE 1821 HB3 -2.00 0.02 0.01 -0.04 3.06 1.06 3k0hA1 PHE 1821 HD2 -1.00 0.04 -0.53 -0.04 7.28 5.75 3k0hA1 PHE 1821 HE2 -0.31 0.09 -0.00 -0.04 7.38 7.11 3k0hA1 PHE 1821 HZ -0.16 0.03 0.01 -0.04 7.32 7.15 3k0hA1 HIS 1822 H -0.59 -0.04 0.04 -0.55 8.41 7.28 3k0hA1 HIS 1822 HA 0.11 0.34 0.67 -0.75 4.63 4.99 3k0hA1 HIS 1822 HB2 -0.13 -0.04 -0.01 -0.04 3.26 3.03 3k0hA1 HIS 1822 HB3 -0.04 0.09 0.13 -0.04 3.20 3.33 3k0hA1 HIS 1822 HD2 0.18 0.13 0.04 -0.04 6.97 7.28 3k0hA1 HIS 1822 HE1 -0.30 0.08 0.06 -0.04 7.75 7.55 3k0hA1 ALA 1823 H -0.03 0.02 -0.87 -0.55 8.40 6.98 3k0hA1 ALA 1823 HA 0.03 0.22 0.83 -0.75 4.34 4.67 3k0hA1 ALA 1823 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 3k0hA1 ILE 1824 H 0.04 0.27 -0.23 -0.55 8.25 7.78 3k0hA1 ILE 1824 HA 0.05 0.17 0.78 -0.75 4.18 4.42 3k0hA1 ILE 1824 HB 0.05 0.08 0.03 -0.04 1.89 2.01 3k0hA1 ILE 1824 HG12 0.20 -0.02 0.03 -0.04 1.49 1.65 3k0hA1 ILE 1824 HG13 0.15 0.02 -0.03 -0.04 1.21 1.31 3k0hA1 ILE 1824 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 3k0hA1 ILE 1824 HD13 0.26 0.03 -0.01 -0.04 0.88 1.11 3k0hA1 GLY 1825 H 0.02 0.10 -0.09 -0.55 8.43 7.92 3k0hA1 GLY 1825 HA2 -0.00 0.15 0.25 -0.51 4.01 3.90 3k0hA1 GLY 1825 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 3k0hA1 GLN 1826 H 0.02 -0.04 -1.39 -0.55 8.47 6.51 3k0hA1 GLN 1826 HA 0.01 0.17 0.68 -0.75 4.36 4.46 3k0hA1 GLN 1826 HB2 0.02 0.07 -0.04 -0.04 2.15 2.16 3k0hA1 GLN 1826 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 3k0hA1 GLN 1826 HG2 0.01 0.10 -0.07 -0.04 2.40 2.39 3k0hA1 GLN 1826 HG3 0.02 -0.16 -0.14 -0.04 2.39 2.07 3k0hA1 GLN 1826 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 3k0hA1 GLN 1826 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3k0hA1 MET 1827 H 0.01 0.48 0.05 -0.55 8.47 8.46 3k0hA1 MET 1827 HA 0.01 0.18 0.76 -0.75 4.52 4.72 3k0hA1 MET 1827 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.11 3k0hA1 MET 1827 HB3 0.00 -0.05 0.13 -0.04 2.03 2.07 3k0hA1 MET 1827 HG2 0.03 0.01 -0.06 -0.04 2.63 2.57 3k0hA1 MET 1827 HG3 0.02 -0.02 -0.00 -0.04 2.56 2.52 3k0hA1 MET 1827 HE3 0.06 -0.02 0.02 -0.04 2.10 2.12 3k0hA1 CYS 1828 H 0.01 0.30 -0.18 -0.55 8.50 8.08 3k0hA1 CYS 1828 HA 0.03 0.11 0.19 -0.75 4.58 4.16 3k0hA1 CYS 1828 HB2 0.16 -0.05 0.13 -0.04 2.97 3.17 3k0hA1 CYS 1828 HB3 0.07 0.12 -0.17 -0.04 2.97 2.95 3k0hA1 GLU 1829 H -0.01 0.15 -0.01 -0.55 8.60 8.18 3k0hA1 GLU 1829 HA -0.04 0.27 0.87 -0.75 4.29 4.64 3k0hA1 GLU 1829 HB2 -0.02 -0.04 -0.09 -0.04 2.09 1.89 3k0hA1 GLU 1829 HB3 -0.06 0.02 0.13 -0.04 1.99 2.03 3k0hA1 GLU 1829 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 3k0hA1 GLU 1829 HG3 -0.05 0.01 0.06 -0.04 2.34 2.33 3k0hA1 ALA 1830 H -0.07 0.09 -0.22 -0.55 8.40 7.65 3k0hA1 ALA 1830 HA -0.20 0.31 0.89 -0.75 4.34 4.59 3k0hA1 ALA 1830 HB3 -0.37 -0.01 -0.19 -0.04 1.41 0.81 3k0hA1 PRO 1831 HA -0.09 0.06 0.68 -0.51 4.44 4.58 3k0hA1 PRO 1831 HB2 -0.22 -0.02 -0.02 -0.04 2.28 1.98 3k0hA1 PRO 1831 HB3 -0.15 -0.00 0.11 -0.04 2.02 1.95 3k0hA1 PRO 1831 HG2 -0.18 0.06 0.11 -0.04 2.03 1.99 3k0hA1 PRO 1831 HG3 -0.12 0.02 0.10 -0.04 2.03 1.99 3k0hA1 PRO 1831 HD2 -0.20 0.48 0.39 -0.04 3.68 4.30 3k0hA1 PRO 1831 HD3 -0.14 0.16 0.22 -0.04 3.65 3.85 3k0hA1 VAL 1832 H -0.07 0.18 0.24 -0.55 8.24 8.04 3k0hA1 VAL 1832 HA -0.04 0.26 1.00 -0.75 4.13 4.60 3k0hA1 VAL 1832 HB -0.02 0.08 0.12 -0.04 2.12 2.26 3k0hA1 VAL 1832 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.83 3k0hA1 VAL 1832 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 3k0hA1 VAL 1833 H -0.02 0.48 0.35 -0.55 8.24 8.50 3k0hA1 VAL 1833 HA -0.01 0.26 0.68 -0.75 4.13 4.30 3k0hA1 VAL 1833 HB 0.03 -0.07 0.05 -0.04 2.12 2.09 3k0hA1 VAL 1833 HG13 -0.19 -0.01 -0.42 -0.04 0.97 0.31 3k0hA1 VAL 1833 HG23 -0.19 0.01 -0.23 -0.04 0.95 0.50 3k0hA1 THR 1834 H 0.10 0.29 0.23 -0.55 8.28 8.35 3k0hA1 THR 1834 HA 0.02 0.53 0.91 -0.75 4.39 5.10 3k0hA1 THR 1834 HB 0.07 -0.20 0.21 -0.04 4.32 4.35 3k0hA1 THR 1834 HG23 -0.03 0.04 0.10 -0.04 1.22 1.29 3k0hA1 ARG 1835 H 0.13 0.46 0.24 -0.55 8.46 8.74 3k0hA1 ARG 1835 HA 0.13 0.07 0.40 -0.75 4.34 4.19 3k0hA1 ARG 1835 HB2 0.31 0.07 0.02 -0.04 1.90 2.27 3k0hA1 ARG 1835 HB3 0.13 -0.02 0.08 -0.04 1.80 1.94 3k0hA1 ARG 1835 HG2 -0.02 -0.07 -0.16 -0.04 1.67 1.38 3k0hA1 ARG 1835 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 3k0hA1 ARG 1835 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 3k0hA1 ARG 1835 HD3 0.23 0.03 -0.03 -0.04 3.22 3.41 3k0hA1 GLU 1836 H 0.08 0.12 -0.30 -0.55 8.60 7.96 3k0hA1 GLU 1836 HA 0.00 -0.04 0.25 -0.75 4.29 3.75 3k0hA1 GLU 1836 HB2 0.19 0.07 0.02 -0.04 2.09 2.34 3k0hA1 GLU 1836 HB3 0.18 0.06 0.02 -0.04 1.99 2.20 3k0hA1 GLU 1836 HG2 0.10 -0.07 0.06 -0.04 2.34 2.39 3k0hA1 GLU 1836 HG3 0.13 0.09 0.03 -0.04 2.34 2.55 3k0hA1 TRP 1837 H -0.02 0.55 -0.46 -0.55 7.97 7.49 3k0hA1 TRP 1837 HA -1.52 0.07 0.37 -0.75 4.62 2.78 3k0hA1 TRP 1837 HB2 -0.55 -0.02 0.04 -0.04 3.23 2.66 3k0hA1 TRP 1837 HB3 -0.26 0.05 0.00 -0.04 3.23 2.98 3k0hA1 TRP 1837 HD1 -0.29 0.04 -0.02 -0.04 7.22 6.91 3k0hA1 TRP 1837 HE1 0.02 0.08 -0.16 -0.04 10.20 10.10 3k0hA1 TRP 1837 HE3 -0.19 -0.06 -0.22 -0.04 7.59 7.08 3k0hA1 TRP 1837 HZ2 0.03 0.04 -0.17 -0.04 7.44 7.29 3k0hA1 TRP 1837 HZ3 -0.46 -0.02 -0.20 -0.04 7.13 6.40 3k0hA1 TRP 1837 HH2 -0.62 0.07 -0.17 -0.04 7.19 6.44 3k0hA1 VAL 1838 H -0.08 0.28 -0.08 -0.55 8.24 7.82 3k0hA1 VAL 1838 HA -0.77 0.13 0.39 -0.75 4.13 3.13 3k0hA1 VAL 1838 HB -0.15 0.02 0.12 -0.04 2.12 2.06 3k0hA1 VAL 1838 HG13 -0.18 -0.00 -0.27 -0.04 0.97 0.48 3k0hA1 VAL 1838 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 3k0hA1 LEU 1839 H -0.25 0.43 -0.07 -0.55 8.37 7.94 3k0hA1 LEU 1839 HA -0.70 0.04 0.25 -0.75 4.35 3.18 3k0hA1 LEU 1839 HB2 -0.11 0.01 0.02 -0.04 1.64 1.51 3k0hA1 LEU 1839 HB3 -0.39 -0.03 -0.05 -0.04 1.64 1.13 3k0hA1 LEU 1839 HG -0.21 0.11 -0.10 -0.04 1.64 1.41 3k0hA1 LEU 1839 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3k0hA1 LEU 1839 HD23 -0.77 -0.01 -0.11 -0.04 0.89 -0.03 3k0hA1 ASP 1840 H -0.14 0.58 -0.12 -0.55 8.40 8.17 3k0hA1 ASP 1840 HA 0.03 -0.09 0.36 -0.75 4.63 4.17 3k0hA1 ASP 1840 HB2 -0.13 0.34 0.16 -0.04 2.71 3.04 3k0hA1 ASP 1840 HB3 0.06 0.00 -0.05 -0.04 2.70 2.66 3k0hA1 SER 1841 H -0.40 0.30 -0.56 -0.55 8.46 7.26 3k0hA1 SER 1841 HA -0.24 0.17 0.39 -0.75 4.49 4.05 3k0hA1 SER 1841 HB2 -0.60 0.03 0.17 -0.04 3.95 3.51 3k0hA1 SER 1841 HB3 -0.49 -0.05 -0.06 -0.04 3.93 3.30 3k0hA1 VAL 1842 H -0.26 0.52 -0.16 -0.55 8.24 7.79 3k0hA1 VAL 1842 HA -0.20 0.10 0.36 -0.75 4.13 3.63 3k0hA1 VAL 1842 HB -0.19 -0.00 0.09 -0.04 2.12 1.98 3k0hA1 VAL 1842 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3k0hA1 VAL 1842 HG23 -0.24 0.03 -0.12 -0.04 0.95 0.58 3k0hA1 ALA 1843 H 0.03 0.64 -0.08 -0.55 8.40 8.44 3k0hA1 ALA 1843 HA 0.04 -0.04 0.32 -0.75 4.34 3.90 3k0hA1 ALA 1843 HB3 0.15 -0.02 0.07 -0.04 1.41 1.57 3k0hA1 LEU 1844 H -0.16 0.43 -0.05 -0.55 8.37 8.04 3k0hA1 LEU 1844 HA -0.41 -0.02 0.30 -0.75 4.35 3.47 3k0hA1 LEU 1844 HB2 -0.12 0.10 0.08 -0.04 1.64 1.65 3k0hA1 LEU 1844 HB3 -0.10 0.01 0.04 -0.04 1.64 1.55 3k0hA1 LEU 1844 HG -0.22 -0.10 0.10 -0.04 1.64 1.37 3k0hA1 LEU 1844 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 3k0hA1 LEU 1844 HD23 -0.19 0.01 0.06 -0.04 0.89 0.72 3k0hA1 TYR 1845 H -0.05 0.10 -1.18 -0.55 8.29 6.60 3k0hA1 TYR 1845 HA -0.23 0.04 0.29 -0.75 4.56 3.90 3k0hA1 TYR 1845 HB2 -0.16 0.04 -0.04 -0.04 3.06 2.87 3k0hA1 TYR 1845 HB3 -0.13 0.04 0.30 -0.04 2.98 3.14 3k0hA1 TYR 1845 HD2 -0.19 0.02 0.03 -0.04 7.15 6.97 3k0hA1 TYR 1845 HE2 -0.20 0.05 -0.02 -0.04 6.85 6.63 3k0hA1 GLN 1846 H -0.17 0.22 -0.20 -0.55 8.47 7.77 3k0hA1 GLN 1846 HA -0.16 0.15 0.65 -0.75 4.36 4.25 3k0hA1 GLN 1846 HB2 -0.04 0.14 -0.12 -0.04 2.15 2.08 3k0hA1 GLN 1846 HB3 -0.05 -0.10 -0.07 -0.04 2.02 1.76 3k0hA1 GLN 1846 HG2 -0.01 0.03 -0.20 -0.04 2.40 2.18 3k0hA1 GLN 1846 HG3 -0.03 0.01 0.07 -0.04 2.39 2.40 3k0hA1 GLN 1846 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 3k0hA1 GLN 1846 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 3k0hA1 CYS 1847 H -0.10 0.18 0.05 -0.55 8.50 8.09 3k0hA1 CYS 1847 HA -0.06 0.05 0.47 -0.75 4.58 4.28 3k0hA1 CYS 1847 HB2 -0.03 0.08 0.12 -0.04 2.97 3.10 3k0hA1 CYS 1847 HB3 0.09 -0.07 0.08 -0.04 2.97 3.04 3k0hA1 GLN 1848 H 0.06 0.18 0.10 -0.55 8.47 8.27 3k0hA1 GLN 1848 HA 0.20 0.06 0.39 -0.75 4.36 4.26 3k0hA1 GLN 1848 HB2 0.36 -0.02 0.11 -0.04 2.15 2.56 3k0hA1 GLN 1848 HB3 0.61 -0.00 -0.04 -0.04 2.02 2.54 3k0hA1 GLN 1848 HG2 -0.08 0.15 -0.02 -0.04 2.40 2.40 3k0hA1 GLN 1848 HG3 0.14 -0.09 -0.13 -0.04 2.39 2.28 3k0hA1 GLN 1848 HE21 0.01 -0.04 -0.23 -0.04 6.97 6.67 3k0hA1 GLN 1848 HE22 -0.04 0.56 -0.34 -0.04 7.69 7.82 3k0hA1 GLU 1849 H 0.17 0.25 0.18 -0.55 8.60 8.65 3k0hA1 GLU 1849 HA 0.11 0.03 0.40 -0.75 4.29 4.08 3k0hA1 GLU 1849 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 3k0hA1 GLU 1849 HB3 0.04 -0.08 0.07 -0.04 1.99 1.98 3k0hA1 GLU 1849 HG2 0.04 0.04 0.10 -0.04 2.34 2.48 3k0hA1 GLU 1849 HG3 0.07 0.09 0.15 -0.04 2.34 2.61 3k0hA1 LEU 1850 H -0.02 0.13 0.16 -0.55 8.37 8.10 3k0hA1 LEU 1850 HA -0.09 0.11 0.41 -0.75 4.35 4.02 3k0hA1 LEU 1850 HB2 -0.12 -0.02 0.06 -0.04 1.64 1.51 3k0hA1 LEU 1850 HB3 -0.20 -0.01 0.01 -0.04 1.64 1.40 3k0hA1 LEU 1850 HG -0.31 -0.00 0.05 -0.04 1.64 1.34 3k0hA1 LEU 1850 HD13 -0.27 0.01 -0.01 -0.04 0.93 0.62 3k0hA1 LEU 1850 HD23 -1.17 0.02 -0.09 -0.04 0.89 -0.39 3k0hA1 ASP 1851 H 0.02 0.00 -0.63 -0.55 8.40 7.25 3k0hA1 ASP 1851 HA -0.03 0.04 0.24 -0.75 4.63 4.12 3k0hA1 ASP 1851 HB2 -0.01 -0.00 0.04 -0.04 2.71 2.70 3k0hA1 ASP 1851 HB3 -0.03 0.04 -0.03 -0.04 2.70 2.64 3k0hA1 THR 1852 H -0.12 0.23 -0.14 -0.55 8.28 7.70 3k0hA1 THR 1852 HA -0.15 0.05 0.25 -0.75 4.39 3.78 3k0hA1 THR 1852 HB -0.51 -0.02 0.04 -0.04 4.32 3.79 3k0hA1 THR 1852 HG23 -0.13 -0.01 0.02 -0.04 1.22 1.06 3k0hA1 TYR 1853 H 0.01 0.66 -0.35 -0.55 8.29 8.06 3k0hA1 TYR 1853 HA 0.03 0.16 0.96 -0.75 4.56 4.96 3k0hA1 TYR 1853 HB2 0.02 0.10 0.05 -0.04 3.06 3.18 3k0hA1 TYR 1853 HB3 0.09 -0.26 0.16 -0.04 2.98 2.93 3k0hA1 TYR 1853 HD2 0.17 0.04 -0.08 -0.04 7.15 7.23 3k0hA1 TYR 1853 HE2 0.20 0.02 -0.15 -0.04 6.85 6.88 3k0hA1 LEU 1854 H 0.02 0.35 0.05 -0.55 8.37 8.24 3k0hA1 LEU 1854 HA -0.03 0.19 0.52 -0.75 4.35 4.28 3k0hA1 LEU 1854 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 3k0hA1 LEU 1854 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 3k0hA1 LEU 1854 HG -0.05 0.09 -0.15 -0.04 1.64 1.49 3k0hA1 LEU 1854 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 3k0hA1 LEU 1854 HD23 -0.09 0.02 0.06 -0.04 0.89 0.83 3k0hA1 ILE 1855 H -0.02 0.37 0.24 -0.55 8.25 8.29 3k0hA1 ILE 1855 HA 0.01 0.22 0.92 -0.75 4.18 4.58 3k0hA1 ILE 1855 HB -0.04 -0.08 -0.04 -0.04 1.89 1.69 3k0hA1 ILE 1855 HG12 -0.05 0.07 -0.01 -0.04 1.49 1.45 3k0hA1 ILE 1855 HG13 -0.04 0.06 -0.20 -0.04 1.21 0.99 3k0hA1 ILE 1855 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 3k0hA1 ILE 1855 HD13 -0.30 -0.04 -0.13 -0.04 0.88 0.37 3k0hA1 PRO 1856 HA 0.01 0.04 0.25 -0.51 4.44 4.24 3k0hA1 PRO 1856 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 3k0hA1 PRO 1856 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 3k0hA1 PRO 1856 HG2 0.12 -0.01 0.11 -0.04 2.03 2.21 3k0hA1 PRO 1856 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 3k0hA1 PRO 1856 HD2 0.16 0.05 0.14 -0.04 3.68 3.98 3k0hA1 PRO 1856 HD3 0.06 0.19 0.22 -0.04 3.65 4.09 3k0hA1 GLN 1857 H 0.01 0.15 0.18 -0.55 8.47 8.26 3k0hA1 GLN 1857 HA 0.06 0.42 1.10 -0.75 4.36 5.18 3k0hA1 GLN 1857 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 3k0hA1 GLN 1857 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 3k0hA1 GLN 1857 HG2 0.01 0.17 -0.04 -0.04 2.40 2.49 3k0hA1 GLN 1857 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.34 3k0hA1 GLN 1857 HE21 0.06 0.10 -0.12 -0.04 6.97 6.97 3k0hA1 GLN 1857 HE22 0.03 0.38 -0.37 -0.04 7.69 7.68 3k0hA1 ILE 1858 H 0.04 0.68 0.28 -0.55 8.25 8.70 3k0hA1 ILE 1858 HA -0.01 0.04 0.48 -0.75 4.18 3.95 3k0hA1 ILE 1858 HB 0.01 -0.09 0.09 -0.04 1.89 1.87 3k0hA1 ILE 1858 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 3k0hA1 ILE 1858 HG13 0.03 0.04 -0.08 -0.04 1.21 1.17 3k0hA1 ILE 1858 HG23 -0.01 0.07 -0.12 -0.04 0.93 0.83 3k0hA1 ILE 1858 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.74 3k0hA1 PRO 1859 HA -0.00 0.11 0.18 -0.51 4.44 4.22 3k0hA1 PRO 1859 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 3k0hA1 PRO 1859 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 3k0hA1 PRO 1859 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 3k0hA1 PRO 1859 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 3k0hA1 PRO 1859 HD2 -0.01 -0.02 0.28 -0.04 3.68 3.89 3k0hA1 PRO 1859 HD3 -0.01 0.27 0.27 -0.04 3.65 4.14