============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 5 1.000 -1.987 -3.100 10.599 -99.200 -91.000 TRP 11 1.040 -0.328 -4.297 3.234 -99.200 -91.000 TRP6 11 1.020 -0.065 -2.845 5.098 -99.200 -91.000 TRP 30 1.040 22.146 6.190 12.108 -99.200 -91.000 TRP6 30 1.020 22.299 6.965 9.872 -99.200 -91.000 PHE 32 1.000 21.255 -2.094 9.517 -99.200 -91.000 HIS 45 0.900 3.123 3.593 0.144 -99.200 -91.000 HIS 49 0.900 2.226 -5.451 -9.311 -99.200 -91.000 TYR 75 0.840 21.280 13.849 14.205 -99.200 -91.000 TRP 80 1.040 12.488 7.872 7.439 -99.200 -91.000 TRP6 80 1.020 10.875 6.732 6.130 -99.200 -91.000 PHE 82 1.000 21.270 10.651 0.812 -99.200 -91.000 TRP 83 1.040 13.083 6.855 0.085 -99.200 -91.000 TRP6 83 1.020 10.905 7.147 0.959 -99.200 -91.000 TYR 94 0.840 12.792 -10.391 -1.395 -99.200 -91.000 HIS 97 0.900 21.659 -11.322 -9.339 -99.200 -91.000 TYR 103 0.840 25.497 -3.163 7.685 -99.200 -91.000 HIS 110 0.900 27.941 -14.793 12.585 -99.200 -91.000 HIS 111 0.900 30.487 -20.084 17.530 -99.200 -91.000 TYR 136 0.840 20.862 -5.067 -8.709 -99.200 -91.000 TYR 140 0.840 24.570 4.584 -6.392 -99.200 -91.000 HIS 145 0.900 14.311 0.828 -5.564 -99.200 -91.000 TYR 146 0.840 15.560 9.242 -6.882 -99.200 -91.000 TYR 148 0.840 4.644 13.524 -3.031 -99.200 -91.000 TYR 151 0.840 4.848 11.958 6.595 -99.200 -91.000 TYR 165 0.840 -6.147 -0.194 9.101 -99.200 -91.000 PHE 174 1.000 13.598 1.411 22.462 -99.200 -91.000 TYR 177 0.840 16.847 3.824 31.061 -99.200 -91.000 PHE 180 1.000 15.122 -3.122 24.421 -99.200 -91.000 TYR 183 0.840 10.765 -8.268 24.920 -99.200 -91.000 TYR 188 0.840 11.670 -2.499 28.153 -99.200 -91.000 HIS 190 0.900 13.350 2.721 32.611 -99.200 -91.000 HIS 199 0.900 18.483 0.121 18.573 -99.200 -91.000 TRP 206 1.040 -3.027 -1.198 16.592 -99.200 -91.000 TRP6 206 1.020 -2.496 -0.210 14.515 -99.200 -91.000 TYR 214 0.840 1.041 -5.726 21.856 -99.200 -91.000 TRP 215 1.040 3.473 2.109 20.239 -99.200 -91.000 TRP6 215 1.020 1.816 2.750 18.678 -99.200 -91.000 TRP 221 1.040 19.989 -4.753 18.591 -99.200 -91.000 TRP6 221 1.020 19.242 -4.621 20.834 -99.200 -91.000 TRP 225 1.040 17.206 -8.788 22.181 -99.200 -91.000 TRP6 225 1.020 15.191 -7.716 21.646 -99.200 -91.000 PHE 230 1.000 9.618 -9.150 14.108 -99.200 -91.000 PHE 231 1.000 11.117 -3.646 21.200 -99.200 -91.000 HIS 239 0.900 7.943 2.699 29.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9mA1 LEU 1 HA -0.10 -0.09 0.13 -0.75 4.35 3.53 3k9mA1 LEU 1 HB2 -0.21 -0.02 -0.00 -0.04 1.64 1.37 3k9mA1 LEU 1 HB3 -0.18 0.01 -0.11 -0.04 1.64 1.31 3k9mA1 LEU 1 HG -0.07 -0.02 0.03 -0.04 1.64 1.54 3k9mA1 LEU 1 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3k9mA1 LEU 1 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 3k9mA1 PRO 2 HA 0.08 0.12 0.74 -0.51 4.44 4.86 3k9mA1 PRO 2 HB2 0.23 0.02 -0.17 -0.04 2.28 2.31 3k9mA1 PRO 2 HB3 0.13 -0.00 0.11 -0.04 2.02 2.22 3k9mA1 PRO 2 HG2 0.35 0.03 -0.01 -0.04 2.03 2.36 3k9mA1 PRO 2 HG3 0.08 0.02 -0.01 -0.04 2.03 2.08 3k9mA1 PRO 2 HD2 0.53 0.05 0.04 -0.04 3.68 4.26 3k9mA1 PRO 2 HD3 -0.42 0.12 0.07 -0.04 3.65 3.39 3k9mA1 ALA 3 H 0.09 0.11 0.15 -0.55 8.40 8.20 3k9mA1 ALA 3 HA 0.11 0.11 0.48 -0.75 4.34 4.29 3k9mA1 ALA 3 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 3k9mA1 SER 4 H 0.07 0.13 -0.06 -0.55 8.46 8.06 3k9mA1 SER 4 HA -0.13 0.23 0.78 -0.75 4.49 4.62 3k9mA1 SER 4 HB2 -0.08 0.05 0.09 -0.04 3.95 3.97 3k9mA1 SER 4 HB3 -0.02 -0.06 -0.12 -0.04 3.93 3.69 3k9mA1 PHE 5 H -0.80 0.54 0.24 -0.55 8.34 7.77 3k9mA1 PHE 5 HA -0.46 0.15 0.78 -0.75 4.62 4.34 3k9mA1 PHE 5 HB2 -0.85 0.10 -0.15 -0.04 3.15 2.21 3k9mA1 PHE 5 HB3 -3.09 -0.08 0.03 -0.04 3.06 -0.12 3k9mA1 PHE 5 HD2 -0.46 -0.05 -0.08 -0.04 7.28 6.65 3k9mA1 PHE 5 HE2 -0.28 0.04 -0.14 -0.04 7.38 6.96 3k9mA1 PHE 5 HZ -0.61 0.10 -0.09 -0.04 7.32 6.67 3k9mA1 ASP 6 H -1.09 0.28 0.12 -0.55 8.40 7.15 3k9mA1 ASP 6 HA -0.47 0.23 0.94 -0.75 4.63 4.58 3k9mA1 ASP 6 HB2 -0.29 0.07 -0.10 -0.04 2.71 2.34 3k9mA1 ASP 6 HB3 -0.37 -0.02 0.11 -0.04 2.70 2.38 3k9mA1 ALA 7 H -0.31 0.56 0.24 -0.55 8.40 8.35 3k9mA1 ALA 7 HA -0.37 0.06 0.50 -0.75 4.34 3.78 3k9mA1 ALA 7 HB3 0.34 0.05 0.14 -0.04 1.41 1.89 3k9mA1 ARG 8 H -0.15 0.10 -0.20 -0.55 8.46 7.66 3k9mA1 ARG 8 HA -0.00 0.15 0.29 -0.75 4.34 4.02 3k9mA1 ARG 8 HB2 -0.15 -0.05 -0.06 -0.04 1.90 1.60 3k9mA1 ARG 8 HB3 -0.07 0.04 -0.00 -0.04 1.80 1.72 3k9mA1 ARG 8 HG2 -0.04 0.06 -0.09 -0.04 1.67 1.56 3k9mA1 ARG 8 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.53 3k9mA1 ARG 8 HD2 -0.16 0.04 -0.01 -0.04 3.22 3.05 3k9mA1 ARG 8 HD3 -0.21 -0.13 -0.01 -0.04 3.22 2.82 3k9mA1 GLU 9 H -0.29 0.25 -0.48 -0.55 8.60 7.53 3k9mA1 GLU 9 HA -0.14 0.19 0.76 -0.75 4.29 4.34 3k9mA1 GLU 9 HB2 -0.30 0.06 0.08 -0.04 2.09 1.89 3k9mA1 GLU 9 HB3 -0.18 0.00 0.04 -0.04 1.99 1.81 3k9mA1 GLU 9 HG2 -0.16 0.03 -0.26 -0.04 2.34 1.92 3k9mA1 GLU 9 HG3 -0.23 -0.07 -0.06 -0.04 2.34 1.93 3k9mA1 GLN 10 H -0.44 0.18 0.05 -0.55 8.47 7.71 3k9mA1 GLN 10 HA -0.43 0.06 0.47 -0.75 4.36 3.71 3k9mA1 GLN 10 HB2 -0.68 -0.07 0.09 -0.04 2.15 1.46 3k9mA1 GLN 10 HB3 -1.07 0.00 0.13 -0.04 2.02 1.04 3k9mA1 GLN 10 HG2 -1.56 0.03 -0.01 -0.04 2.40 0.82 3k9mA1 GLN 10 HG3 -2.48 0.04 -0.15 -0.04 2.39 -0.24 3k9mA1 GLN 10 HE21 -0.24 -0.03 0.03 -0.04 6.97 6.69 3k9mA1 GLN 10 HE22 -0.25 -0.02 0.02 -0.04 7.69 7.40 3k9mA1 TRP 11 H -0.04 0.36 -0.23 -0.55 7.97 7.51 3k9mA1 TRP 11 HA -0.04 0.20 0.83 -0.75 4.62 4.85 3k9mA1 TRP 11 HB2 -0.03 0.05 0.14 -0.04 3.23 3.35 3k9mA1 TRP 11 HB3 -0.02 -0.07 0.11 -0.04 3.23 3.21 3k9mA1 TRP 11 HD1 -0.02 -0.01 0.02 -0.04 7.22 7.17 3k9mA1 TRP 11 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 3k9mA1 TRP 11 HE3 0.02 0.01 0.06 -0.04 7.59 7.63 3k9mA1 TRP 11 HZ2 -0.08 0.10 -0.06 -0.04 7.44 7.37 3k9mA1 TRP 11 HZ3 0.25 -0.07 0.01 -0.04 7.13 7.28 3k9mA1 TRP 11 HH2 0.05 0.17 -0.03 -0.04 7.19 7.34 3k9mA1 PRO 12 HA 0.01 0.15 0.25 -0.51 4.44 4.34 3k9mA1 PRO 12 HB2 -0.00 -0.02 -0.10 -0.04 2.28 2.11 3k9mA1 PRO 12 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 3k9mA1 PRO 12 HG2 -0.04 -0.01 -0.00 -0.04 2.03 1.94 3k9mA1 PRO 12 HG3 -0.06 0.15 0.00 -0.04 2.03 2.08 3k9mA1 PRO 12 HD2 0.02 0.06 -0.06 -0.04 3.68 3.66 3k9mA1 PRO 12 HD3 -0.07 0.19 -0.77 -0.04 3.65 2.96 3k9mA1 GLN 13 H 0.08 0.13 -0.59 -0.55 8.47 7.54 3k9mA1 GLN 13 HA -0.00 0.08 0.34 -0.75 4.36 4.03 3k9mA1 GLN 13 HB2 0.04 0.04 -0.09 -0.04 2.15 2.10 3k9mA1 GLN 13 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 3k9mA1 GLN 13 HG2 0.05 0.03 -0.03 -0.04 2.40 2.41 3k9mA1 GLN 13 HG3 0.04 -0.05 -0.08 -0.04 2.39 2.26 3k9mA1 GLN 13 HE21 0.22 0.04 -0.02 -0.04 6.97 7.17 3k9mA1 GLN 13 HE22 0.10 0.01 -0.04 -0.04 7.69 7.73 3k9mA1 CYS 14 H 0.03 0.31 -0.63 -0.55 8.50 7.66 3k9mA1 CYS 14 HA -0.10 0.19 0.82 -0.75 4.58 4.74 3k9mA1 CYS 14 HB2 0.04 0.16 0.19 -0.04 2.97 3.32 3k9mA1 CYS 14 HB3 -0.04 -0.10 0.08 -0.04 2.97 2.87 3k9mA1 PRO 15 HA -0.08 0.09 0.32 -0.51 4.44 4.26 3k9mA1 PRO 15 HB2 -0.31 0.00 -0.07 -0.04 2.28 1.86 3k9mA1 PRO 15 HB3 -0.24 0.05 0.04 -0.04 2.02 1.83 3k9mA1 PRO 15 HG2 -1.01 -0.06 0.00 -0.04 2.03 0.91 3k9mA1 PRO 15 HG3 -1.17 0.03 0.02 -0.04 2.03 0.87 3k9mA1 PRO 15 HD2 -0.26 0.28 0.25 -0.04 3.68 3.91 3k9mA1 PRO 15 HD3 -0.22 0.17 -0.04 -0.04 3.65 3.51 3k9mA1 THR 16 H -0.13 0.12 -0.31 -0.55 8.28 7.41 3k9mA1 THR 16 HA 0.05 -0.01 0.11 -0.75 4.39 3.78 3k9mA1 THR 16 HB 0.01 0.02 0.01 -0.04 4.32 4.31 3k9mA1 THR 16 HG23 0.09 0.04 -0.11 -0.04 1.22 1.19 3k9mA1 ILE 17 H 0.01 0.53 -0.36 -0.55 8.25 7.89 3k9mA1 ILE 17 HA 0.07 0.05 0.46 -0.75 4.18 4.01 3k9mA1 ILE 17 HB 0.07 0.11 -0.03 -0.04 1.89 2.00 3k9mA1 ILE 17 HG12 0.03 -0.07 0.04 -0.04 1.49 1.45 3k9mA1 ILE 17 HG13 0.02 0.08 0.08 -0.04 1.21 1.35 3k9mA1 ILE 17 HG23 0.12 -0.03 -0.10 -0.04 0.93 0.88 3k9mA1 ILE 17 HD13 0.13 0.03 0.04 -0.04 0.88 1.03 3k9mA1 LYS 18 H 0.05 0.74 -0.02 -0.55 8.42 8.64 3k9mA1 LYS 18 HA 0.19 0.18 0.96 -0.75 4.32 4.89 3k9mA1 LYS 18 HB2 0.08 -0.06 0.17 -0.04 1.87 2.02 3k9mA1 LYS 18 HB3 0.03 -0.05 0.03 -0.04 1.79 1.77 3k9mA1 LYS 18 HG2 0.02 0.11 0.08 -0.04 1.46 1.62 3k9mA1 LYS 18 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.42 3k9mA1 LYS 18 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 3k9mA1 LYS 18 HD3 0.02 -0.06 0.00 -0.04 1.68 1.60 3k9mA1 LYS 18 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 3k9mA1 LYS 18 HE3 -0.01 0.09 0.00 -0.04 2.99 3.03 3k9mA1 GLU 19 H 0.09 0.34 -0.42 -0.55 8.60 8.07 3k9mA1 GLU 19 HA 0.09 0.13 0.71 -0.75 4.29 4.46 3k9mA1 GLU 19 HB2 0.06 0.07 -0.02 -0.04 2.09 2.16 3k9mA1 GLU 19 HB3 0.06 -0.04 -0.09 -0.04 1.99 1.88 3k9mA1 GLU 19 HG2 0.08 0.04 -0.28 -0.04 2.34 2.14 3k9mA1 GLU 19 HG3 0.07 0.11 -0.39 -0.04 2.34 2.08 3k9mA1 ILE 20 H 0.02 0.18 0.14 -0.55 8.25 8.04 3k9mA1 ILE 20 HA -0.12 0.18 0.85 -0.75 4.18 4.33 3k9mA1 ILE 20 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 3k9mA1 ILE 20 HG12 -0.14 0.04 -0.27 -0.04 1.49 1.09 3k9mA1 ILE 20 HG13 -0.24 0.11 0.06 -0.04 1.21 1.09 3k9mA1 ILE 20 HG23 -0.08 0.04 -0.25 -0.04 0.93 0.60 3k9mA1 ILE 20 HD13 -0.93 0.08 -0.09 -0.04 0.88 -0.11 3k9mA1 ARG 21 H -0.07 0.20 0.12 -0.55 8.46 8.15 3k9mA1 ARG 21 HA -0.01 0.16 0.78 -0.75 4.34 4.51 3k9mA1 ARG 21 HB2 0.05 0.01 0.04 -0.04 1.90 1.95 3k9mA1 ARG 21 HB3 0.08 0.01 -0.00 -0.04 1.80 1.85 3k9mA1 ARG 21 HG2 0.05 0.01 -0.03 -0.04 1.67 1.66 3k9mA1 ARG 21 HG3 0.02 0.01 -0.34 -0.04 1.67 1.32 3k9mA1 ARG 21 HD2 0.01 0.04 -0.12 -0.04 3.22 3.11 3k9mA1 ARG 21 HD3 0.04 0.02 -0.08 -0.04 3.22 3.15 3k9mA1 ASP 22 H -0.04 0.23 0.13 -0.55 8.40 8.17 3k9mA1 ASP 22 HA -0.10 0.12 0.89 -0.75 4.63 4.79 3k9mA1 ASP 22 HB2 -0.03 0.03 0.03 -0.04 2.71 2.70 3k9mA1 ASP 22 HB3 -0.04 0.09 0.16 -0.04 2.70 2.87 3k9mA1 GLN 23 H -0.20 0.32 0.30 -0.55 8.47 8.34 3k9mA1 GLN 23 HA -0.95 0.05 0.30 -0.75 4.36 3.01 3k9mA1 GLN 23 HB2 -0.61 0.13 0.11 -0.04 2.15 1.74 3k9mA1 GLN 23 HB3 -0.14 -0.00 0.11 -0.04 2.02 1.95 3k9mA1 GLN 23 HG2 -0.24 0.05 0.02 -0.04 2.40 2.19 3k9mA1 GLN 23 HG3 -0.51 -0.10 -0.07 -0.04 2.39 1.67 3k9mA1 GLN 23 HE21 -0.13 -0.04 -0.11 -0.04 6.97 6.65 3k9mA1 GLN 23 HE22 -0.11 0.14 -0.27 -0.04 7.69 7.41 3k9mA1 GLY 24 H -0.10 -0.10 -0.05 -0.55 8.43 7.64 3k9mA1 GLY 24 HA2 -0.06 -0.11 0.25 -0.51 4.01 3.58 3k9mA1 GLY 24 HA3 0.03 0.30 0.55 -0.51 4.01 4.39 3k9mA1 SER 25 H -0.02 0.23 0.12 -0.55 8.46 8.25 3k9mA1 SER 25 HA -0.09 0.12 0.46 -0.75 4.49 4.24 3k9mA1 SER 25 HB2 -0.03 -0.00 0.00 -0.04 3.95 3.88 3k9mA1 SER 25 HB3 -0.04 0.05 0.15 -0.04 3.93 4.04 3k9mA1 CYS 26 H 0.01 0.22 -0.22 -0.55 8.50 7.97 3k9mA1 CYS 26 HA 0.01 0.33 1.07 -0.75 4.58 5.24 3k9mA1 CYS 26 HB2 0.05 0.08 0.17 -0.04 2.97 3.23 3k9mA1 CYS 26 HB3 0.03 -0.04 -0.18 -0.04 2.97 2.73 3k9mA1 GLY 27 H 0.06 0.82 0.21 -0.55 8.43 8.98 3k9mA1 GLY 27 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 3k9mA1 GLY 27 HA3 0.10 0.08 0.28 -0.51 4.01 3.96 3k9mA1 SER 28 H 0.07 0.63 0.15 -0.55 8.46 8.77 3k9mA1 SER 28 HA -0.28 0.26 0.71 -0.75 4.49 4.43 3k9mA1 SER 28 HB2 -0.25 -0.07 0.07 -0.04 3.95 3.66 3k9mA1 SER 28 HB3 0.07 0.03 -0.16 -0.04 3.93 3.83 3k9mA1 CYS 29 H 0.11 0.17 -0.10 -0.55 8.50 8.13 3k9mA1 CYS 29 HA 0.06 0.07 0.46 -0.75 4.58 4.42 3k9mA1 CYS 29 HB2 0.14 0.33 0.23 -0.04 2.97 3.62 3k9mA1 CYS 29 HB3 0.41 0.05 0.16 -0.04 2.97 3.55 3k9mA1 TRP 30 H 0.32 0.16 -0.34 -0.55 7.97 7.56 3k9mA1 TRP 30 HA 0.03 0.06 0.34 -0.75 4.62 4.29 3k9mA1 TRP 30 HB2 0.02 -0.03 -0.34 -0.04 3.23 2.83 3k9mA1 TRP 30 HB3 -0.02 0.07 -0.15 -0.04 3.23 3.09 3k9mA1 TRP 30 HD1 -0.00 -0.01 -0.17 -0.04 7.22 7.00 3k9mA1 TRP 30 HE1 0.01 0.50 0.07 -0.04 10.20 10.74 3k9mA1 TRP 30 HE3 0.01 -0.03 -0.49 -0.04 7.59 7.04 3k9mA1 TRP 30 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 3k9mA1 TRP 30 HZ3 -0.05 0.00 -0.12 -0.04 7.13 6.92 3k9mA1 TRP 30 HH2 -0.07 0.10 -0.12 -0.04 7.19 7.06 3k9mA1 ALA 31 H -1.48 0.30 -0.38 -0.55 8.40 6.29 3k9mA1 ALA 31 HA -0.71 0.07 0.53 -0.75 4.34 3.48 3k9mA1 ALA 31 HB3 -1.37 0.02 0.03 -0.04 1.41 0.05 3k9mA1 PHE 32 H -0.12 0.51 0.02 -0.55 8.34 8.19 3k9mA1 PHE 32 HA -0.30 0.03 0.46 -0.75 4.62 4.06 3k9mA1 PHE 32 HB2 -0.21 0.02 0.12 -0.04 3.15 3.04 3k9mA1 PHE 32 HB3 -0.20 0.02 -0.07 -0.04 3.06 2.77 3k9mA1 PHE 32 HD2 -0.31 0.10 -0.13 -0.04 7.28 6.90 3k9mA1 PHE 32 HE2 -0.48 0.00 -0.08 -0.04 7.38 6.79 3k9mA1 PHE 32 HZ -2.19 0.08 -0.05 -0.04 7.32 5.11 3k9mA1 GLY 33 H -0.01 0.73 -0.07 -0.55 8.43 8.53 3k9mA1 GLY 33 HA2 -0.02 0.02 0.17 -0.51 4.01 3.67 3k9mA1 GLY 33 HA3 0.02 0.07 0.16 -0.51 4.01 3.76 3k9mA1 ALA 34 H -0.10 0.24 -0.49 -0.55 8.40 7.51 3k9mA1 ALA 34 HA -0.13 0.05 0.30 -0.75 4.34 3.81 3k9mA1 ALA 34 HB3 -0.43 0.02 0.02 -0.04 1.41 0.98 3k9mA1 VAL 35 H -0.39 0.54 -0.02 -0.55 8.24 7.82 3k9mA1 VAL 35 HA -0.53 0.02 0.39 -0.75 4.13 3.26 3k9mA1 VAL 35 HB -0.33 -0.02 -0.23 -0.04 2.12 1.51 3k9mA1 VAL 35 HG13 -0.36 0.04 -0.17 -0.04 0.97 0.44 3k9mA1 VAL 35 HG23 -0.41 -0.00 -0.14 -0.04 0.95 0.35 3k9mA1 GLU 36 H -0.19 0.67 -0.35 -0.55 8.60 8.18 3k9mA1 GLU 36 HA -0.13 0.09 0.83 -0.75 4.29 4.33 3k9mA1 GLU 36 HB2 -0.04 0.04 0.02 -0.04 2.09 2.07 3k9mA1 GLU 36 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.84 3k9mA1 GLU 36 HG2 -0.06 0.71 0.03 -0.04 2.34 2.98 3k9mA1 GLU 36 HG3 -0.03 0.00 -0.04 -0.04 2.34 2.23 3k9mA1 ALA 37 H -0.09 0.45 -0.14 -0.55 8.40 8.08 3k9mA1 ALA 37 HA 0.03 0.04 0.37 -0.75 4.34 4.03 3k9mA1 ALA 37 HB3 0.25 0.08 -0.12 -0.04 1.41 1.57 3k9mA1 ILE 38 H -0.49 0.63 -0.07 -0.55 8.25 7.77 3k9mA1 ILE 38 HA -0.52 0.07 0.40 -0.75 4.18 3.37 3k9mA1 ILE 38 HB -0.81 0.00 0.11 -0.04 1.89 1.16 3k9mA1 ILE 38 HG12 -2.41 -0.00 -0.07 -0.04 1.49 -1.03 3k9mA1 ILE 38 HG13 -2.31 0.11 -0.03 -0.04 1.21 -1.06 3k9mA1 ILE 38 HG23 -0.92 -0.01 -0.20 -0.04 0.93 -0.25 3k9mA1 ILE 38 HD13 -1.93 -0.03 -0.17 -0.04 0.88 -1.29 3k9mA1 SER 39 H -0.28 0.57 -0.22 -0.55 8.46 7.98 3k9mA1 SER 39 HA -0.15 -0.05 0.48 -0.75 4.49 4.01 3k9mA1 SER 39 HB2 -0.09 0.14 0.15 -0.04 3.95 4.12 3k9mA1 SER 39 HB3 -0.07 0.07 0.18 -0.04 3.93 4.07 3k9mA1 ASP 40 H -0.08 0.61 -0.20 -0.55 8.40 8.19 3k9mA1 ASP 40 HA -0.04 -0.09 0.38 -0.75 4.63 4.12 3k9mA1 ASP 40 HB2 -0.00 0.26 0.26 -0.04 2.71 3.18 3k9mA1 ASP 40 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.65 3k9mA1 ARG 41 H -0.03 0.63 -0.09 -0.55 8.46 8.41 3k9mA1 ARG 41 HA -0.03 0.04 0.37 -0.75 4.34 3.97 3k9mA1 ARG 41 HB2 0.09 -0.01 0.18 -0.04 1.90 2.12 3k9mA1 ARG 41 HB3 0.34 -0.06 0.14 -0.04 1.80 2.19 3k9mA1 ARG 41 HG2 0.10 0.14 0.17 -0.04 1.67 2.04 3k9mA1 ARG 41 HG3 0.13 0.12 0.03 -0.04 1.67 1.91 3k9mA1 ARG 41 HD2 0.35 -0.15 0.06 -0.04 3.22 3.43 3k9mA1 ARG 41 HD3 0.33 -0.02 0.17 -0.04 3.22 3.67 3k9mA1 ILE 42 H -0.00 0.51 -0.19 -0.55 8.25 8.02 3k9mA1 ILE 42 HA 0.14 0.01 0.51 -0.75 4.18 4.09 3k9mA1 ILE 42 HB -0.04 0.13 0.18 -0.04 1.89 2.12 3k9mA1 ILE 42 HG12 0.19 -0.03 0.02 -0.04 1.49 1.63 3k9mA1 ILE 42 HG13 0.08 0.16 0.03 -0.04 1.21 1.45 3k9mA1 ILE 42 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 3k9mA1 ILE 42 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.65 3k9mA1 CYS 43 H -0.04 0.43 -0.09 -0.55 8.50 8.25 3k9mA1 CYS 43 HA -0.00 0.21 0.48 -0.75 4.58 4.51 3k9mA1 CYS 43 HB2 -0.05 -0.02 0.22 -0.04 2.97 3.08 3k9mA1 CYS 43 HB3 -0.10 0.17 0.23 -0.04 2.97 3.23 3k9mA1 ILE 44 H -0.20 0.52 0.02 -0.55 8.25 8.03 3k9mA1 ILE 44 HA -0.49 -0.03 0.28 -0.75 4.18 3.18 3k9mA1 ILE 44 HB -0.58 0.13 0.15 -0.04 1.89 1.55 3k9mA1 ILE 44 HG12 -2.14 -0.04 0.02 -0.04 1.49 -0.72 3k9mA1 ILE 44 HG13 -0.57 -0.08 0.08 -0.04 1.21 0.59 3k9mA1 ILE 44 HG23 -1.21 -0.00 -0.13 -0.04 0.93 -0.45 3k9mA1 ILE 44 HD13 -0.44 0.02 -0.11 -0.04 0.88 0.32 3k9mA1 HIS 45 H -0.03 0.55 -0.22 -0.55 8.41 8.17 3k9mA1 HIS 45 HA -0.05 0.06 0.38 -0.75 4.63 4.27 3k9mA1 HIS 45 HB2 0.02 0.12 0.21 -0.04 3.26 3.58 3k9mA1 HIS 45 HB3 0.02 -0.21 0.16 -0.04 3.20 3.12 3k9mA1 HIS 45 HD2 0.02 -0.03 0.09 -0.04 6.97 7.01 3k9mA1 HIS 45 HE1 0.08 0.10 0.20 -0.04 7.75 8.08 3k9mA1 THR 46 H 0.01 0.41 -0.36 -0.55 8.28 7.79 3k9mA1 THR 46 HA -0.01 0.23 1.07 -0.75 4.39 4.93 3k9mA1 THR 46 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 3k9mA1 THR 46 HG23 0.07 0.07 -0.08 -0.04 1.22 1.24 3k9mA1 ASN 47 H -0.02 0.45 0.01 -0.55 8.53 8.43 3k9mA1 ASN 47 HA 0.04 0.10 0.35 -0.75 4.76 4.49 3k9mA1 ASN 47 HB2 -0.01 0.14 0.29 -0.04 2.88 3.26 3k9mA1 ASN 47 HB3 0.10 -0.06 0.23 -0.04 2.79 3.02 3k9mA1 ASN 47 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.89 3k9mA1 ASN 47 HD22 -0.09 -0.01 -0.04 -0.04 7.74 7.56 3k9mA1 ALA 48 H 0.05 0.42 -0.01 -0.55 8.40 8.32 3k9mA1 ALA 48 HA 0.04 -0.00 0.19 -0.75 4.34 3.82 3k9mA1 ALA 48 HB3 0.06 0.08 0.09 -0.04 1.41 1.60 3k9mA1 HIS 49 H 0.30 0.26 -0.56 -0.55 8.41 7.87 3k9mA1 HIS 49 HA 0.03 0.06 0.32 -0.75 4.63 4.29 3k9mA1 HIS 49 HB2 0.04 0.07 0.09 -0.04 3.26 3.41 3k9mA1 HIS 49 HB3 0.04 -0.06 0.03 -0.04 3.20 3.16 3k9mA1 HIS 49 HD2 0.03 -0.06 0.02 -0.04 6.97 6.91 3k9mA1 HIS 49 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 3k9mA1 VAL 50 H 0.12 0.13 -0.28 -0.55 8.24 7.66 3k9mA1 VAL 50 HA 0.11 0.17 0.83 -0.75 4.13 4.49 3k9mA1 VAL 50 HB 0.09 0.04 0.03 -0.04 2.12 2.24 3k9mA1 VAL 50 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.83 3k9mA1 VAL 50 HG23 0.13 0.01 -0.14 -0.04 0.95 0.90 3k9mA1 SER 51 H 0.11 0.27 0.05 -0.55 8.46 8.34 3k9mA1 SER 51 HA 0.03 0.17 0.84 -0.75 4.49 4.78 3k9mA1 SER 51 HB2 0.15 -0.03 0.15 -0.04 3.95 4.17 3k9mA1 SER 51 HB3 -0.06 -0.09 -0.02 -0.04 3.93 3.73 3k9mA1 VAL 52 H 0.02 0.35 0.12 -0.55 8.24 8.18 3k9mA1 VAL 52 HA 0.09 0.12 0.92 -0.75 4.13 4.50 3k9mA1 VAL 52 HB -0.01 -0.00 0.08 -0.04 2.12 2.15 3k9mA1 VAL 52 HG13 -0.07 0.05 -0.34 -0.04 0.97 0.57 3k9mA1 VAL 52 HG23 -0.35 0.00 -0.23 -0.04 0.95 0.33 3k9mA1 GLU 53 H -0.03 0.91 0.16 -0.55 8.60 9.09 3k9mA1 GLU 53 HA -0.04 0.18 0.84 -0.75 4.29 4.52 3k9mA1 GLU 53 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.04 3k9mA1 GLU 53 HB3 -0.06 -0.14 0.02 -0.04 1.99 1.77 3k9mA1 GLU 53 HG2 -0.08 0.01 -0.18 -0.04 2.34 2.05 3k9mA1 GLU 53 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.26 3k9mA1 VAL 54 H -0.14 0.23 -0.15 -0.55 8.24 7.63 3k9mA1 VAL 54 HA -0.12 0.11 0.30 -0.75 4.13 3.67 3k9mA1 VAL 54 HB -0.26 0.05 0.03 -0.04 2.12 1.90 3k9mA1 VAL 54 HG13 -0.21 0.03 -0.16 -0.04 0.97 0.59 3k9mA1 VAL 54 HG23 -0.22 0.03 -0.09 -0.04 0.95 0.63 3k9mA1 SER 55 H -0.10 0.75 0.14 -0.55 8.46 8.69 3k9mA1 SER 55 HA -0.13 0.07 0.18 -0.75 4.49 3.85 3k9mA1 SER 55 HB2 -0.08 0.37 -0.22 -0.04 3.95 3.97 3k9mA1 SER 55 HB3 -0.07 -0.06 0.00 -0.04 3.93 3.77 3k9mA1 ALA 56 H -0.26 0.27 0.18 -0.55 8.40 8.04 3k9mA1 ALA 56 HA -0.43 0.12 0.62 -0.75 4.34 3.89 3k9mA1 ALA 56 HB3 -0.93 0.02 0.00 -0.04 1.41 0.46 3k9mA1 GLU 57 H -0.05 0.21 -0.07 -0.55 8.60 8.15 3k9mA1 GLU 57 HA 0.04 0.03 0.46 -0.75 4.29 4.07 3k9mA1 GLU 57 HB2 0.05 0.01 -0.08 -0.04 2.09 2.03 3k9mA1 GLU 57 HB3 -0.00 0.15 -0.03 -0.04 1.99 2.07 3k9mA1 GLU 57 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.32 3k9mA1 GLU 57 HG3 -0.01 -0.06 -0.05 -0.04 2.34 2.18 3k9mA1 ASP 58 H -0.04 0.15 -0.36 -0.55 8.40 7.61 3k9mA1 ASP 58 HA 0.07 0.04 0.30 -0.75 4.63 4.29 3k9mA1 ASP 58 HB2 0.03 -0.01 0.08 -0.04 2.71 2.78 3k9mA1 ASP 58 HB3 0.01 0.16 0.06 -0.04 2.70 2.89 3k9mA1 LEU 59 H -0.10 0.40 -0.24 -0.55 8.37 7.89 3k9mA1 LEU 59 HA 0.01 0.06 0.34 -0.75 4.35 4.00 3k9mA1 LEU 59 HB2 -0.14 0.08 0.09 -0.04 1.64 1.62 3k9mA1 LEU 59 HB3 -0.28 0.05 0.16 -0.04 1.64 1.52 3k9mA1 LEU 59 HG -0.25 -0.05 -0.17 -0.04 1.64 1.14 3k9mA1 LEU 59 HD13 0.12 -0.02 0.04 -0.04 0.93 1.04 3k9mA1 LEU 59 HD23 -0.27 0.04 0.05 -0.04 0.89 0.68 3k9mA1 LEU 60 H -0.13 0.53 -0.24 -0.55 8.37 7.99 3k9mA1 LEU 60 HA 0.11 0.00 0.33 -0.75 4.35 4.05 3k9mA1 LEU 60 HB2 -0.16 0.09 0.08 -0.04 1.64 1.60 3k9mA1 LEU 60 HB3 -0.00 0.10 0.05 -0.04 1.64 1.74 3k9mA1 LEU 60 HG 0.11 -0.01 -0.12 -0.04 1.64 1.58 3k9mA1 LEU 60 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 3k9mA1 LEU 60 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.83 3k9mA1 THR 61 H 0.00 0.65 -0.05 -0.55 8.28 8.33 3k9mA1 THR 61 HA 0.02 0.15 0.55 -0.75 4.39 4.36 3k9mA1 THR 61 HB 0.01 -0.03 -0.57 -0.04 4.32 3.69 3k9mA1 THR 61 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.07 3k9mA1 CYS 62 H 0.01 0.56 -0.03 -0.55 8.50 8.50 3k9mA1 CYS 62 HA 0.03 0.19 1.05 -0.75 4.58 5.10 3k9mA1 CYS 62 HB2 0.20 0.13 0.10 -0.04 2.97 3.36 3k9mA1 CYS 62 HB3 0.23 0.02 0.01 -0.04 2.97 3.19 3k9mA1 CYS 63 H -0.32 0.33 0.03 -0.55 8.50 7.99 3k9mA1 CYS 63 HA -1.18 0.08 0.60 -0.75 4.58 3.32 3k9mA1 CYS 63 HB2 -1.39 -0.00 0.10 -0.04 2.97 1.63 3k9mA1 CYS 63 HB3 -0.27 0.19 0.09 -0.04 2.97 2.94 3k9mA1 GLY 64 H -0.07 0.23 -0.40 -0.55 8.43 7.64 3k9mA1 GLY 64 HA2 0.02 0.24 0.18 -0.51 4.01 3.94 3k9mA1 GLY 64 HA3 -0.02 0.05 0.06 -0.51 4.01 3.59 3k9mA1 SER 65 H -0.02 0.19 0.17 -0.55 8.46 8.25 3k9mA1 SER 65 HA -0.02 0.16 0.43 -0.75 4.49 4.30 3k9mA1 SER 65 HB2 -0.01 0.02 0.13 -0.04 3.95 4.04 3k9mA1 SER 65 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 3k9mA1 MET 66 H -0.06 0.52 -0.18 -0.55 8.47 8.21 3k9mA1 MET 66 HA -0.03 0.08 0.36 -0.75 4.52 4.17 3k9mA1 MET 66 HB2 -0.01 0.02 0.11 -0.04 2.15 2.24 3k9mA1 MET 66 HB3 -0.04 0.04 -0.01 -0.04 2.03 1.99 3k9mA1 MET 66 HG2 0.02 -0.03 0.02 -0.04 2.63 2.60 3k9mA1 MET 66 HG3 0.01 -0.02 0.05 -0.04 2.56 2.55 3k9mA1 MET 66 HE3 0.22 0.01 0.01 -0.04 2.10 2.30 3k9mA1 CYS 67 H -0.10 0.26 -0.51 -0.55 8.50 7.60 3k9mA1 CYS 67 HA -0.07 0.16 0.68 -0.75 4.58 4.59 3k9mA1 CYS 67 HB2 -0.08 0.10 -0.13 -0.04 2.97 2.83 3k9mA1 CYS 67 HB3 -0.24 -0.12 0.04 -0.04 2.97 2.61 3k9mA1 GLY 68 H -0.11 0.39 -0.31 -0.55 8.43 7.86 3k9mA1 GLY 68 HA2 0.03 0.04 0.15 -0.51 4.01 3.71 3k9mA1 GLY 68 HA3 -0.45 -0.01 0.73 -0.51 4.01 3.77 3k9mA1 ASP 69 H -0.21 0.37 -0.27 -0.55 8.40 7.74 3k9mA1 ASP 69 HA -0.02 0.24 0.70 -0.75 4.63 4.79 3k9mA1 ASP 69 HB2 -0.04 0.03 -0.18 -0.04 2.71 2.48 3k9mA1 ASP 69 HB3 -0.04 -0.02 -0.05 -0.04 2.70 2.55 3k9mA1 GLY 70 H 0.07 0.18 -0.13 -0.55 8.43 8.00 3k9mA1 GLY 70 HA2 0.37 0.10 0.32 -0.51 4.01 4.28 3k9mA1 GLY 70 HA3 0.15 0.01 0.35 -0.51 4.01 4.00 3k9mA1 CYS 71 H 0.12 0.17 0.21 -0.55 8.50 8.45 3k9mA1 CYS 71 HA 0.19 0.04 0.22 -0.75 4.58 4.28 3k9mA1 CYS 71 HB2 0.06 0.07 0.11 -0.04 2.97 3.16 3k9mA1 CYS 71 HB3 0.06 -0.01 0.16 -0.04 2.97 3.14 3k9mA1 ASN 72 H 0.10 0.44 -0.67 -0.55 8.53 7.85 3k9mA1 ASN 72 HA 0.03 0.12 0.90 -0.75 4.76 5.05 3k9mA1 ASN 72 HB2 0.01 0.17 0.08 -0.04 2.88 3.09 3k9mA1 ASN 72 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.90 3k9mA1 ASN 72 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 3k9mA1 ASN 72 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 3k9mA1 GLY 73 H 0.18 0.40 -0.09 -0.55 8.43 8.37 3k9mA1 GLY 73 HA2 -0.01 0.01 0.37 -0.51 4.01 3.86 3k9mA1 GLY 73 HA3 -0.16 0.20 0.94 -0.51 4.01 4.49 3k9mA1 GLY 74 H -0.64 0.31 0.25 -0.55 8.43 7.80 3k9mA1 GLY 74 HA2 -0.88 0.04 0.65 -0.51 4.01 3.31 3k9mA1 GLY 74 HA3 -2.51 0.08 0.39 -0.51 4.01 1.46 3k9mA1 TYR 75 H -0.64 0.59 0.27 -0.55 8.29 7.96 3k9mA1 TYR 75 HA -0.09 0.24 1.03 -0.75 4.56 4.99 3k9mA1 TYR 75 HB2 -0.13 0.03 0.08 -0.04 3.06 2.99 3k9mA1 TYR 75 HB3 -0.04 -0.07 -0.03 -0.04 2.98 2.80 3k9mA1 TYR 75 HD2 -0.18 0.10 -0.20 -0.04 7.15 6.83 3k9mA1 TYR 75 HE2 -0.11 0.01 -0.10 -0.04 6.85 6.60 3k9mA1 PRO 76 HA 0.39 0.14 0.54 -0.51 4.44 5.00 3k9mA1 PRO 76 HB2 0.17 0.01 0.10 -0.04 2.28 2.51 3k9mA1 PRO 76 HB3 0.25 0.10 0.03 -0.04 2.02 2.35 3k9mA1 PRO 76 HG2 0.12 0.10 0.02 -0.04 2.03 2.24 3k9mA1 PRO 76 HG3 0.21 0.03 0.03 -0.04 2.03 2.27 3k9mA1 PRO 76 HD2 0.12 0.14 0.25 -0.04 3.68 4.15 3k9mA1 PRO 76 HD3 0.13 0.18 0.09 -0.04 3.65 4.01 3k9mA1 ALA 77 H 0.17 0.21 -0.05 -0.55 8.40 8.18 3k9mA1 ALA 77 HA 0.16 0.09 0.28 -0.75 4.34 4.11 3k9mA1 ALA 77 HB3 0.07 0.03 0.02 -0.04 1.41 1.50 3k9mA1 GLU 78 H 0.22 0.11 -1.03 -0.55 8.60 7.35 3k9mA1 GLU 78 HA 0.14 0.21 0.98 -0.75 4.29 4.87 3k9mA1 GLU 78 HB2 0.09 0.06 0.11 -0.04 2.09 2.31 3k9mA1 GLU 78 HB3 0.06 0.02 -0.05 -0.04 1.99 1.98 3k9mA1 GLU 78 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 3k9mA1 GLU 78 HG3 -0.05 -0.11 -0.18 -0.04 2.34 1.96 3k9mA1 ALA 79 H 0.29 0.45 0.17 -0.55 8.40 8.77 3k9mA1 ALA 79 HA 0.26 0.03 0.44 -0.75 4.34 4.32 3k9mA1 ALA 79 HB3 0.27 0.01 0.10 -0.04 1.41 1.76 3k9mA1 TRP 80 H 0.48 0.43 -0.23 -0.55 7.97 8.11 3k9mA1 TRP 80 HA 0.21 0.07 0.31 -0.75 4.62 4.45 3k9mA1 TRP 80 HB2 0.09 0.01 -0.03 -0.04 3.23 3.25 3k9mA1 TRP 80 HB3 0.13 0.05 -0.15 -0.04 3.23 3.22 3k9mA1 TRP 80 HD1 0.05 0.16 -0.08 -0.04 7.22 7.31 3k9mA1 TRP 80 HE1 -0.05 -0.04 -0.07 -0.04 10.20 10.00 3k9mA1 TRP 80 HE3 0.30 0.00 -0.22 -0.04 7.59 7.64 3k9mA1 TRP 80 HZ2 -0.15 0.00 -0.01 -0.04 7.44 7.25 3k9mA1 TRP 80 HZ3 -0.27 0.12 -0.14 -0.04 7.13 6.80 3k9mA1 TRP 80 HH2 -0.24 0.15 -0.12 -0.04 7.19 6.94 3k9mA1 ASN 81 H 0.34 0.26 -0.29 -0.55 8.53 8.29 3k9mA1 ASN 81 HA 0.21 0.04 0.49 -0.75 4.76 4.75 3k9mA1 ASN 81 HB2 0.17 0.20 0.20 -0.04 2.88 3.41 3k9mA1 ASN 81 HB3 0.15 0.01 -0.00 -0.04 2.79 2.91 3k9mA1 ASN 81 HD21 0.05 0.00 0.02 -0.04 7.03 7.06 3k9mA1 ASN 81 HD22 0.08 -0.02 -0.00 -0.04 7.74 7.76 3k9mA1 PHE 82 H 0.36 0.52 -0.37 -0.55 8.34 8.29 3k9mA1 PHE 82 HA 0.09 -0.02 0.35 -0.75 4.62 4.29 3k9mA1 PHE 82 HB2 0.10 0.04 0.04 -0.04 3.15 3.30 3k9mA1 PHE 82 HB3 0.12 0.13 0.06 -0.04 3.06 3.33 3k9mA1 PHE 82 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 3k9mA1 PHE 82 HE2 0.05 0.03 -0.11 -0.04 7.38 7.30 3k9mA1 PHE 82 HZ 0.07 0.01 -0.26 -0.04 7.32 7.10 3k9mA1 TRP 83 H 0.40 0.41 -0.27 -0.55 7.97 7.96 3k9mA1 TRP 83 HA -0.14 -0.02 0.43 -0.75 4.62 4.13 3k9mA1 TRP 83 HB2 -0.13 -0.02 0.02 -0.04 3.23 3.06 3k9mA1 TRP 83 HB3 0.01 0.27 0.09 -0.04 3.23 3.55 3k9mA1 TRP 83 HD1 -0.13 -0.02 0.07 -0.04 7.22 7.09 3k9mA1 TRP 83 HE1 -0.02 0.06 -0.36 -0.04 10.20 9.83 3k9mA1 TRP 83 HE3 0.32 0.10 -0.12 -0.04 7.59 7.85 3k9mA1 TRP 83 HZ2 0.03 0.03 -0.13 -0.04 7.44 7.34 3k9mA1 TRP 83 HZ3 0.48 -0.12 -0.25 -0.04 7.13 7.20 3k9mA1 TRP 83 HH2 0.16 0.03 -0.62 -0.04 7.19 6.71 3k9mA1 THR 84 H 0.15 0.36 -0.36 -0.55 8.28 7.88 3k9mA1 THR 84 HA -0.31 0.08 0.37 -0.75 4.39 3.78 3k9mA1 THR 84 HB 0.03 0.25 0.12 -0.04 4.32 4.68 3k9mA1 THR 84 HG23 -0.08 0.02 -0.18 -0.04 1.22 0.93 3k9mA1 ARG 85 H -0.05 0.22 -0.12 -0.55 8.46 7.95 3k9mA1 ARG 85 HA -0.03 0.07 0.44 -0.75 4.34 4.07 3k9mA1 ARG 85 HB2 -0.13 -0.05 0.16 -0.04 1.90 1.84 3k9mA1 ARG 85 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 3k9mA1 ARG 85 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.60 3k9mA1 ARG 85 HG3 0.03 0.17 -0.00 -0.04 1.67 1.82 3k9mA1 ARG 85 HD2 0.15 -0.04 -0.17 -0.04 3.22 3.12 3k9mA1 ARG 85 HD3 0.09 -0.01 -0.04 -0.04 3.22 3.21 3k9mA1 LYS 86 H -0.52 0.52 0.10 -0.55 8.42 7.97 3k9mA1 LYS 86 HA -0.08 0.19 0.81 -0.75 4.32 4.48 3k9mA1 LYS 86 HB2 -1.19 0.02 0.03 -0.04 1.87 0.69 3k9mA1 LYS 86 HB3 -0.25 -0.05 0.07 -0.04 1.79 1.52 3k9mA1 LYS 86 HG2 -0.08 0.08 -0.24 -0.04 1.46 1.18 3k9mA1 LYS 86 HG3 -0.18 -0.06 -0.10 -0.04 1.46 1.08 3k9mA1 LYS 86 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 3k9mA1 LYS 86 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 3k9mA1 LYS 86 HE2 0.16 -0.03 -0.02 -0.04 2.99 3.05 3k9mA1 LYS 86 HE3 0.36 0.01 -0.03 -0.04 2.99 3.28 3k9mA1 GLY 87 H -0.37 0.18 -0.10 -0.55 8.43 7.60 3k9mA1 GLY 87 HA2 -0.22 0.17 0.47 -0.51 4.01 3.91 3k9mA1 GLY 87 HA3 -0.96 0.01 0.14 -0.51 4.01 2.69 3k9mA1 LEU 88 H 0.01 0.52 0.28 -0.55 8.37 8.63 3k9mA1 LEU 88 HA -0.04 0.10 0.80 -0.75 4.35 4.45 3k9mA1 LEU 88 HB2 -0.02 0.02 0.08 -0.04 1.64 1.67 3k9mA1 LEU 88 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.59 3k9mA1 LEU 88 HG 0.13 -0.05 -0.58 -0.04 1.64 1.09 3k9mA1 LEU 88 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 3k9mA1 LEU 88 HD23 0.20 0.02 -0.16 -0.04 0.89 0.90 3k9mA1 VAL 89 H -0.15 0.06 0.06 -0.55 8.24 7.66 3k9mA1 VAL 89 HA -0.08 0.36 0.50 -0.75 4.13 4.15 3k9mA1 VAL 89 HB -0.15 -0.09 0.12 -0.04 2.12 1.95 3k9mA1 VAL 89 HG13 -0.74 0.01 -0.13 -0.04 0.97 0.07 3k9mA1 VAL 89 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 3k9mA1 SER 90 H -0.11 0.05 0.13 -0.55 8.46 7.99 3k9mA1 SER 90 HA -0.07 0.28 0.84 -0.75 4.49 4.78 3k9mA1 SER 90 HB2 -0.08 0.11 0.05 -0.04 3.95 3.99 3k9mA1 SER 90 HB3 0.03 0.19 -0.05 -0.04 3.93 4.05 3k9mA1 GLY 91 H -0.12 0.41 0.15 -0.55 8.43 8.32 3k9mA1 GLY 91 HA2 -0.13 -0.02 0.02 -0.51 4.01 3.38 3k9mA1 GLY 91 HA3 -0.09 0.06 0.30 -0.51 4.01 3.76 3k9mA1 GLY 92 H -0.15 0.00 0.06 -0.55 8.43 7.80 3k9mA1 GLY 92 HA2 -0.16 0.07 0.43 -0.51 4.01 3.84 3k9mA1 GLY 92 HA3 -0.13 0.17 0.44 -0.51 4.01 3.97 3k9mA1 LEU 93 H -0.20 0.38 0.03 -0.55 8.37 8.04 3k9mA1 LEU 93 HA -0.01 0.15 0.89 -0.75 4.35 4.63 3k9mA1 LEU 93 HB2 0.06 -0.20 -0.34 -0.04 1.64 1.12 3k9mA1 LEU 93 HB3 0.18 0.05 -0.14 -0.04 1.64 1.68 3k9mA1 LEU 93 HG 0.40 0.05 -0.09 -0.04 1.64 1.96 3k9mA1 LEU 93 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 3k9mA1 LEU 93 HD23 0.18 -0.02 -0.00 -0.04 0.89 1.00 3k9mA1 TYR 94 H 0.17 0.53 0.24 -0.55 8.29 8.68 3k9mA1 TYR 94 HA 0.05 -0.02 0.43 -0.75 4.56 4.27 3k9mA1 TYR 94 HB2 0.03 0.18 0.16 -0.04 3.06 3.39 3k9mA1 TYR 94 HB3 0.03 0.05 -0.06 -0.04 2.98 2.96 3k9mA1 TYR 94 HD2 0.02 -0.01 -0.25 -0.04 7.15 6.86 3k9mA1 TYR 94 HE2 0.01 0.01 -0.16 -0.04 6.85 6.66 3k9mA1 GLU 95 H 0.21 -0.13 0.26 -0.55 8.60 8.38 3k9mA1 GLU 95 HA 0.10 0.04 0.37 -0.75 4.29 4.05 3k9mA1 GLU 95 HB2 0.08 0.29 0.54 -0.04 2.09 2.96 3k9mA1 GLU 95 HB3 0.07 -0.03 -0.15 -0.04 1.99 1.84 3k9mA1 GLU 95 HG2 0.04 -0.00 0.09 -0.04 2.34 2.43 3k9mA1 GLU 95 HG3 0.05 -0.05 0.18 -0.04 2.34 2.47 3k9mA1 SER 96 H 0.05 -0.22 0.22 -0.55 8.46 7.97 3k9mA1 SER 96 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 3k9mA1 SER 96 HB2 0.06 0.15 0.38 -0.04 3.95 4.50 3k9mA1 SER 96 HB3 0.04 0.03 0.09 -0.04 3.93 4.04 3k9mA1 HIS 97 H 0.14 0.35 0.06 -0.55 8.41 8.41 3k9mA1 HIS 97 HA 0.02 -0.01 0.24 -0.75 4.63 4.12 3k9mA1 HIS 97 HB2 0.03 0.02 0.14 -0.04 3.26 3.41 3k9mA1 HIS 97 HB3 0.08 -0.05 0.18 -0.04 3.20 3.36 3k9mA1 HIS 97 HD2 0.21 0.05 0.11 -0.04 6.97 7.29 3k9mA1 HIS 97 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 3k9mA1 VAL 98 H 0.05 0.23 0.22 -0.55 8.24 8.19 3k9mA1 VAL 98 HA -0.15 0.01 0.50 -0.75 4.13 3.73 3k9mA1 VAL 98 HB -0.55 -0.02 -0.20 -0.04 2.12 1.32 3k9mA1 VAL 98 HG13 -0.13 0.05 -0.17 -0.04 0.97 0.67 3k9mA1 VAL 98 HG23 -0.17 0.11 0.06 -0.04 0.95 0.91 3k9mA1 GLY 99 H -0.16 0.11 -0.06 -0.55 8.43 7.78 3k9mA1 GLY 99 HA2 -0.41 0.10 0.13 -0.51 4.01 3.32 3k9mA1 GLY 99 HA3 -0.24 -0.26 0.11 -0.51 4.01 3.10 3k9mA1 CYS 100 H -0.48 -0.12 -0.16 -0.55 8.50 7.20 3k9mA1 CYS 100 HA -0.35 0.24 0.60 -0.75 4.58 4.32 3k9mA1 CYS 100 HB2 -0.37 0.09 0.03 -0.04 2.97 2.68 3k9mA1 CYS 100 HB3 -0.18 -0.25 0.21 -0.04 2.97 2.71 3k9mA1 ARG 101 H -0.11 0.45 0.09 -0.55 8.46 8.34 3k9mA1 ARG 101 HA -0.02 0.24 0.95 -0.75 4.34 4.76 3k9mA1 ARG 101 HB2 0.02 -0.09 0.19 -0.04 1.90 1.97 3k9mA1 ARG 101 HB3 0.02 -0.05 0.11 -0.04 1.80 1.85 3k9mA1 ARG 101 HG2 0.07 0.18 0.07 -0.04 1.67 1.95 3k9mA1 ARG 101 HG3 0.19 -0.13 -0.12 -0.04 1.67 1.56 3k9mA1 ARG 101 HD2 0.20 0.18 0.07 -0.04 3.22 3.63 3k9mA1 ARG 101 HD3 0.21 -0.17 -0.02 -0.04 3.22 3.20 3k9mA1 PRO 102 HA -0.03 0.04 0.59 -0.51 4.44 4.53 3k9mA1 PRO 102 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 3k9mA1 PRO 102 HB3 -0.05 0.03 0.04 -0.04 2.02 2.00 3k9mA1 PRO 102 HG2 -0.03 0.04 -0.05 -0.04 2.03 1.94 3k9mA1 PRO 102 HG3 -0.05 0.11 -0.07 -0.04 2.03 1.98 3k9mA1 PRO 102 HD2 -0.04 0.21 0.09 -0.04 3.68 3.90 3k9mA1 PRO 102 HD3 -0.09 0.08 -0.53 -0.04 3.65 3.07 3k9mA1 TYR 103 H 0.11 0.19 0.17 -0.55 8.29 8.21 3k9mA1 TYR 103 HA -0.05 -0.00 0.62 -0.75 4.56 4.37 3k9mA1 TYR 103 HB2 -0.05 -0.08 0.13 -0.04 3.06 3.03 3k9mA1 TYR 103 HB3 0.03 0.09 0.19 -0.04 2.98 3.25 3k9mA1 TYR 103 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.02 3k9mA1 TYR 103 HE2 0.03 0.07 -0.10 -0.04 6.85 6.81 3k9mA1 SER 104 H -0.24 0.13 0.20 -0.55 8.46 8.00 3k9mA1 SER 104 HA -0.11 0.15 0.29 -0.75 4.49 4.06 3k9mA1 SER 104 HB2 -0.15 -0.03 0.05 -0.04 3.95 3.77 3k9mA1 SER 104 HB3 -0.10 0.02 0.06 -0.04 3.93 3.87 3k9mA1 ILE 105 H -0.87 -0.04 -0.15 -0.55 8.25 6.65 3k9mA1 ILE 105 HA -0.20 0.03 0.50 -0.75 4.18 3.76 3k9mA1 ILE 105 HB -0.54 0.07 0.08 -0.04 1.89 1.45 3k9mA1 ILE 105 HG12 -0.23 0.04 -0.05 -0.04 1.49 1.21 3k9mA1 ILE 105 HG13 -0.67 -0.09 0.06 -0.04 1.21 0.46 3k9mA1 ILE 105 HG23 -0.06 -0.02 0.00 -0.04 0.93 0.81 3k9mA1 ILE 105 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 3k9mA1 PRO 106 HA -0.03 0.10 0.26 -0.51 4.44 4.27 3k9mA1 PRO 106 HB2 -0.01 0.27 0.06 -0.04 2.28 2.56 3k9mA1 PRO 106 HB3 -0.01 0.02 0.17 -0.04 2.02 2.16 3k9mA1 PRO 106 HG2 -0.03 -0.07 0.05 -0.04 2.03 1.93 3k9mA1 PRO 106 HG3 -0.03 -0.00 0.17 -0.04 2.03 2.13 3k9mA1 PRO 106 HD2 -0.08 -0.21 0.27 -0.04 3.68 3.62 3k9mA1 PRO 106 HD3 -0.07 0.28 0.35 -0.04 3.65 4.16 3k9mA1 PRO 107 HA -0.06 0.03 0.48 -0.51 4.44 4.38 3k9mA1 PRO 107 HB2 -0.30 -0.01 0.06 -0.04 2.28 1.99 3k9mA1 PRO 107 HB3 -0.11 0.05 0.09 -0.04 2.02 2.01 3k9mA1 PRO 107 HG2 -0.78 0.04 -0.11 -0.04 2.03 1.14 3k9mA1 PRO 107 HG3 -0.25 0.04 0.03 -0.04 2.03 1.81 3k9mA1 PRO 107 HD2 -0.03 0.16 0.14 -0.04 3.68 3.91 3k9mA1 PRO 107 HD3 -0.03 0.17 0.14 -0.04 3.65 3.89 3k9mA1 CYS 108 H -0.11 -0.04 0.16 -0.55 8.50 7.96 3k9mA1 CYS 108 HA -0.06 0.15 0.84 -0.75 4.58 4.77 3k9mA1 CYS 108 HB2 -0.11 -0.07 0.05 -0.04 2.97 2.80 3k9mA1 CYS 108 HB3 -0.10 0.05 -0.06 -0.04 2.97 2.82 3k9mA1 GLU 109 H -0.09 -0.03 0.13 -0.55 8.60 8.07 3k9mA1 GLU 109 HA 0.06 0.17 0.86 -0.75 4.29 4.63 3k9mA1 GLU 109 HB2 0.02 -0.04 0.10 -0.04 2.09 2.14 3k9mA1 GLU 109 HB3 0.08 -0.01 0.08 -0.04 1.99 2.09 3k9mA1 GLU 109 HG2 0.01 -0.07 -0.13 -0.04 2.34 2.10 3k9mA1 GLU 109 HG3 0.08 0.37 0.11 -0.04 2.34 2.86 3k9mA1 HIS 110 H 0.18 0.17 0.03 -0.55 8.41 8.24 3k9mA1 HIS 110 HA 0.06 0.03 0.32 -0.75 4.63 4.29 3k9mA1 HIS 110 HB2 0.05 -0.03 0.08 -0.04 3.26 3.33 3k9mA1 HIS 110 HB3 0.04 0.13 0.24 -0.04 3.20 3.58 3k9mA1 HIS 110 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.92 3k9mA1 HIS 110 HE1 -0.00 0.17 -0.31 -0.04 7.75 7.57 3k9mA1 HIS 111 H 0.52 0.21 -0.23 -0.55 8.41 8.37 3k9mA1 HIS 111 HA 0.02 -0.00 0.38 -0.75 4.63 4.27 3k9mA1 HIS 111 HB2 -0.01 0.13 0.25 -0.04 3.26 3.60 3k9mA1 HIS 111 HB3 -0.09 -0.03 0.29 -0.04 3.20 3.32 3k9mA1 HIS 111 HD2 0.01 0.02 0.09 -0.04 6.97 7.03 3k9mA1 HIS 111 HE1 -0.02 -0.00 0.05 -0.04 7.75 7.74 3k9mA1 VAL 112 H -0.42 0.11 -0.40 -0.55 8.24 6.99 3k9mA1 VAL 112 HA -0.21 0.02 0.09 -0.75 4.13 3.28 3k9mA1 VAL 112 HB -0.62 0.09 -0.10 -0.04 2.12 1.45 3k9mA1 VAL 112 HG13 -0.07 0.11 0.08 -0.04 0.97 1.05 3k9mA1 VAL 112 HG23 -0.42 -0.00 -0.04 -0.04 0.95 0.45 3k9mA1 ASN 113 H -0.09 0.09 0.03 -0.55 8.53 8.00 3k9mA1 ASN 113 HA -0.05 -0.01 0.35 -0.75 4.76 4.30 3k9mA1 ASN 113 HB2 -0.09 0.10 0.14 -0.04 2.88 2.99 3k9mA1 ASN 113 HB3 -0.05 -0.00 0.04 -0.04 2.79 2.73 3k9mA1 ASN 113 HD21 0.00 0.11 -0.18 -0.04 7.03 6.93 3k9mA1 ASN 113 HD22 -0.06 0.14 -0.23 -0.04 7.74 7.55 3k9mA1 GLY 114 H -0.13 0.53 0.00 -0.55 8.43 8.29 3k9mA1 GLY 114 HA2 -0.04 -0.09 0.37 -0.51 4.01 3.74 3k9mA1 GLY 114 HA3 -0.04 0.03 0.30 -0.51 4.01 3.78 3k9mA1 SER 115 H -0.10 0.03 0.01 -0.55 8.46 7.84 3k9mA1 SER 115 HA -0.16 -0.12 0.41 -0.75 4.49 3.86 3k9mA1 SER 115 HB2 -0.05 0.04 0.01 -0.04 3.95 3.91 3k9mA1 SER 115 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 3k9mA1 ARG 116 H -0.53 -0.03 0.11 -0.55 8.46 7.45 3k9mA1 ARG 116 HA -0.33 0.25 0.42 -0.75 4.34 3.93 3k9mA1 ARG 116 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 3k9mA1 ARG 116 HB3 0.27 -0.06 0.17 -0.04 1.80 2.14 3k9mA1 ARG 116 HG2 0.02 -0.03 0.09 -0.04 1.67 1.71 3k9mA1 ARG 116 HG3 0.05 0.02 0.08 -0.04 1.67 1.77 3k9mA1 ARG 116 HD2 0.35 -0.04 0.08 -0.04 3.22 3.58 3k9mA1 ARG 116 HD3 0.11 0.01 0.04 -0.04 3.22 3.34 3k9mA1 PRO 117 HA -0.02 -0.00 0.15 -0.51 4.44 4.06 3k9mA1 PRO 117 HB2 -0.03 0.01 0.15 -0.04 2.28 2.37 3k9mA1 PRO 117 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 3k9mA1 PRO 117 HG2 -0.04 -0.02 -0.12 -0.04 2.03 1.81 3k9mA1 PRO 117 HG3 -0.07 0.12 -0.03 -0.04 2.03 2.00 3k9mA1 PRO 117 HD2 -0.08 0.13 -0.03 -0.04 3.68 3.65 3k9mA1 PRO 117 HD3 -0.18 0.42 -0.08 -0.04 3.65 3.76 3k9mA1 PRO 118 HA 0.15 0.09 -0.02 -0.51 4.44 4.15 3k9mA1 PRO 118 HB2 0.04 0.15 -0.14 -0.04 2.28 2.29 3k9mA1 PRO 118 HB3 0.29 -0.24 -0.18 -0.04 2.02 1.86 3k9mA1 PRO 118 HG2 0.01 -0.18 0.13 -0.04 2.03 1.94 3k9mA1 PRO 118 HG3 0.06 0.21 0.10 -0.04 2.03 2.36 3k9mA1 PRO 118 HD2 0.01 0.09 -0.17 -0.04 3.68 3.57 3k9mA1 PRO 118 HD3 0.03 0.02 0.09 -0.04 3.65 3.75 3k9mA1 CYS 119 H -0.00 -0.08 0.04 -0.55 8.50 7.92 3k9mA1 CYS 119 HA -0.02 0.12 0.26 -0.75 4.58 4.18 3k9mA1 CYS 119 HB2 -0.04 0.02 0.11 -0.04 2.97 3.02 3k9mA1 CYS 119 HB3 -0.04 -0.17 0.09 -0.04 2.97 2.81 3k9mA1 THR 120 H -0.03 -0.00 0.03 -0.55 8.28 7.73 3k9mA1 THR 120 HA -0.02 -0.04 0.31 -0.75 4.39 3.88 3k9mA1 THR 120 HB -0.02 0.05 0.13 -0.04 4.32 4.44 3k9mA1 THR 120 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.16 3k9mA1 GLY 121 H -0.02 -0.11 -0.26 -0.55 8.43 7.49 3k9mA1 GLY 121 HA2 -0.02 0.14 0.80 -0.51 4.01 4.43 3k9mA1 GLY 121 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 3k9mA1 GLU 122 H -0.03 0.16 0.12 -0.55 8.60 8.30 3k9mA1 GLU 122 HA -0.03 0.15 0.47 -0.75 4.29 4.13 3k9mA1 GLU 122 HB2 -0.04 0.05 0.03 -0.04 2.09 2.09 3k9mA1 GLU 122 HB3 -0.04 0.05 0.13 -0.04 1.99 2.09 3k9mA1 GLU 122 HG2 -0.07 0.15 0.17 -0.04 2.34 2.56 3k9mA1 GLU 122 HG3 -0.06 -0.45 0.19 -0.04 2.34 1.98 3k9mA1 GLY 123 H -0.04 0.07 -0.02 -0.55 8.43 7.89 3k9mA1 GLY 123 HA2 -0.03 -0.07 0.24 -0.51 4.01 3.64 3k9mA1 GLY 123 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 3k9mA1 ASP 124 H -0.04 0.06 -0.37 -0.55 8.40 7.51 3k9mA1 ASP 124 HA -0.01 0.00 0.30 -0.75 4.63 4.17 3k9mA1 ASP 124 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 3k9mA1 ASP 124 HB3 -0.01 0.22 0.15 -0.04 2.70 3.01 3k9mA1 THR 125 H 0.01 0.04 0.01 -0.55 8.28 7.80 3k9mA1 THR 125 HA -0.00 -0.03 0.36 -0.75 4.39 3.97 3k9mA1 THR 125 HB 0.03 0.20 -0.01 -0.04 4.32 4.50 3k9mA1 THR 125 HG23 0.08 -0.03 0.02 -0.04 1.22 1.25 3k9mA1 PRO 126 HA -0.02 0.13 0.61 -0.51 4.44 4.65 3k9mA1 PRO 126 HB2 -0.03 0.09 0.02 -0.04 2.28 2.32 3k9mA1 PRO 126 HB3 -0.04 0.01 0.16 -0.04 2.02 2.11 3k9mA1 PRO 126 HG2 -0.09 -0.06 0.05 -0.04 2.03 1.90 3k9mA1 PRO 126 HG3 -0.07 0.09 0.04 -0.04 2.03 2.06 3k9mA1 PRO 126 HD2 -0.04 0.04 0.13 -0.04 3.68 3.76 3k9mA1 PRO 126 HD3 -0.06 -0.01 0.06 -0.04 3.65 3.59 3k9mA1 LYS 127 H -0.02 0.07 0.12 -0.55 8.42 8.04 3k9mA1 LYS 127 HA -0.00 0.18 0.71 -0.75 4.32 4.45 3k9mA1 LYS 127 HB2 -0.01 0.11 0.11 -0.04 1.87 2.04 3k9mA1 LYS 127 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.80 3k9mA1 LYS 127 HG2 -0.02 -0.10 0.11 -0.04 1.46 1.41 3k9mA1 LYS 127 HG3 -0.02 0.07 -0.06 -0.04 1.46 1.41 3k9mA1 LYS 127 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3k9mA1 LYS 127 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 3k9mA1 LYS 127 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3k9mA1 LYS 127 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 3k9mA1 CYS 128 H -0.00 0.15 0.15 -0.55 8.50 8.25 3k9mA1 CYS 128 HA 0.00 -0.01 0.42 -0.75 4.58 4.24 3k9mA1 CYS 128 HB2 0.01 0.44 0.14 -0.04 2.97 3.52 3k9mA1 CYS 128 HB3 -0.00 -0.06 0.11 -0.04 2.97 2.98 3k9mA1 SER 129 H -0.05 0.18 -0.08 -0.55 8.46 7.97 3k9mA1 SER 129 HA -0.09 0.11 0.64 -0.75 4.49 4.40 3k9mA1 SER 129 HB2 -0.05 0.02 0.15 -0.04 3.95 4.03 3k9mA1 SER 129 HB3 -0.06 -0.00 0.01 -0.04 3.93 3.83 3k9mA1 LYS 130 H -0.25 0.21 -0.02 -0.55 8.42 7.80 3k9mA1 LYS 130 HA -1.89 0.09 0.44 -0.75 4.32 2.22 3k9mA1 LYS 130 HB2 -0.30 0.02 0.16 -0.04 1.87 1.70 3k9mA1 LYS 130 HB3 -0.72 -0.02 0.15 -0.04 1.79 1.17 3k9mA1 LYS 130 HG2 -0.33 0.04 -0.03 -0.04 1.46 1.10 3k9mA1 LYS 130 HG3 -0.22 -0.07 -0.03 -0.04 1.46 1.09 3k9mA1 LYS 130 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 3k9mA1 LYS 130 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3k9mA1 LYS 130 HE2 0.11 0.05 -0.03 -0.04 2.99 3.08 3k9mA1 LYS 130 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 3k9mA1 ILE 131 H -0.23 0.98 -0.30 -0.55 8.25 8.15 3k9mA1 ILE 131 HA -0.00 0.04 0.80 -0.75 4.18 4.26 3k9mA1 ILE 131 HB -0.01 0.04 -0.21 -0.04 1.89 1.67 3k9mA1 ILE 131 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.30 3k9mA1 ILE 131 HG13 -0.11 -0.15 -0.68 -0.04 1.21 0.23 3k9mA1 ILE 131 HG23 0.02 0.07 -0.01 -0.04 0.93 0.97 3k9mA1 ILE 131 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.69 3k9mA1 CYS 132 H 0.15 0.03 0.12 -0.55 8.50 8.24 3k9mA1 CYS 132 HA 0.11 0.07 0.63 -0.75 4.58 4.63 3k9mA1 CYS 132 HB2 0.18 -0.01 0.10 -0.04 2.97 3.20 3k9mA1 CYS 132 HB3 0.18 0.20 -0.01 -0.04 2.97 3.30 3k9mA1 GLU 133 H 0.03 0.40 0.25 -0.55 8.60 8.73 3k9mA1 GLU 133 HA 0.02 0.01 0.55 -0.75 4.29 4.12 3k9mA1 GLU 133 HB2 -0.00 0.06 0.21 -0.04 2.09 2.31 3k9mA1 GLU 133 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 3k9mA1 GLU 133 HG2 0.00 0.02 0.22 -0.04 2.34 2.55 3k9mA1 GLU 133 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.32 3k9mA1 PRO 134 HA 0.07 -0.01 0.28 -0.51 4.44 4.28 3k9mA1 PRO 134 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 3k9mA1 PRO 134 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 3k9mA1 PRO 134 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 3k9mA1 PRO 134 HG3 0.03 0.03 0.12 -0.04 2.03 2.17 3k9mA1 PRO 134 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 3k9mA1 PRO 134 HD3 0.03 0.24 0.34 -0.04 3.65 4.22 3k9mA1 GLY 135 H 0.09 0.12 0.05 -0.55 8.43 8.14 3k9mA1 GLY 135 HA2 0.09 -0.05 0.32 -0.51 4.01 3.87 3k9mA1 GLY 135 HA3 0.13 0.19 0.70 -0.51 4.01 4.52 3k9mA1 TYR 136 H 0.24 0.23 -0.33 -0.55 8.29 7.88 3k9mA1 TYR 136 HA 0.32 0.10 0.80 -0.75 4.56 5.03 3k9mA1 TYR 136 HB2 0.06 0.20 -0.06 -0.04 3.06 3.22 3k9mA1 TYR 136 HB3 0.07 -0.07 -0.00 -0.04 2.98 2.93 3k9mA1 TYR 136 HD2 0.13 0.14 -0.12 -0.04 7.15 7.25 3k9mA1 TYR 136 HE2 0.06 -0.09 -0.20 -0.04 6.85 6.58 3k9mA1 SER 137 H -0.37 0.20 0.16 -0.55 8.46 7.90 3k9mA1 SER 137 HA -0.12 0.20 0.90 -0.75 4.49 4.72 3k9mA1 SER 137 HB2 -0.20 0.02 -0.01 -0.04 3.95 3.72 3k9mA1 SER 137 HB3 -0.11 -0.06 0.05 -0.04 3.93 3.78 3k9mA1 PRO 138 HA -0.06 0.05 0.31 -0.51 4.44 4.23 3k9mA1 PRO 138 HB2 0.01 -0.34 0.19 -0.04 2.28 2.10 3k9mA1 PRO 138 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 3k9mA1 PRO 138 HG2 -0.01 0.10 -0.02 -0.04 2.03 2.05 3k9mA1 PRO 138 HG3 -0.05 0.05 -0.03 -0.04 2.03 1.96 3k9mA1 PRO 138 HD2 0.01 0.06 -0.00 -0.04 3.68 3.71 3k9mA1 PRO 138 HD3 -0.14 0.22 0.44 -0.04 3.65 4.13 3k9mA1 THR 139 H 0.04 0.13 0.09 -0.55 8.28 7.99 3k9mA1 THR 139 HA 0.11 0.19 0.50 -0.75 4.39 4.44 3k9mA1 THR 139 HB 0.09 -0.02 0.08 -0.04 4.32 4.42 3k9mA1 THR 139 HG23 0.04 0.03 -0.01 -0.04 1.22 1.24 3k9mA1 TYR 140 H 0.22 0.19 0.15 -0.55 8.29 8.29 3k9mA1 TYR 140 HA 0.05 0.06 0.26 -0.75 4.56 4.18 3k9mA1 TYR 140 HB2 0.04 -0.09 -0.17 -0.04 3.06 2.80 3k9mA1 TYR 140 HB3 0.03 0.09 0.08 -0.04 2.98 3.14 3k9mA1 TYR 140 HD2 0.02 0.02 -0.21 -0.04 7.15 6.94 3k9mA1 TYR 140 HE2 0.02 0.05 -0.07 -0.04 6.85 6.81 3k9mA1 LYS 141 H 0.22 0.13 -0.07 -0.55 8.42 8.15 3k9mA1 LYS 141 HA -0.01 0.13 0.11 -0.75 4.32 3.80 3k9mA1 LYS 141 HB2 0.18 -0.05 0.10 -0.04 1.87 2.07 3k9mA1 LYS 141 HB3 0.09 0.04 0.05 -0.04 1.79 1.93 3k9mA1 LYS 141 HG2 0.11 0.01 0.04 -0.04 1.46 1.58 3k9mA1 LYS 141 HG3 0.11 0.08 0.08 -0.04 1.46 1.69 3k9mA1 LYS 141 HD2 0.42 -0.09 -0.06 -0.04 1.69 1.91 3k9mA1 LYS 141 HD3 0.20 -0.02 0.01 -0.04 1.68 1.83 3k9mA1 LYS 141 HE2 0.12 0.01 0.00 -0.04 2.99 3.09 3k9mA1 LYS 141 HE3 0.08 0.12 -0.02 -0.04 2.99 3.13 3k9mA1 GLN 142 H 0.03 0.24 -1.02 -0.55 8.47 7.17 3k9mA1 GLN 142 HA 0.01 0.25 0.91 -0.75 4.36 4.78 3k9mA1 GLN 142 HB2 0.03 -0.11 -0.11 -0.04 2.15 1.93 3k9mA1 GLN 142 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.97 3k9mA1 GLN 142 HG2 -0.00 0.08 0.12 -0.04 2.40 2.55 3k9mA1 GLN 142 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3k9mA1 GLN 142 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 3k9mA1 GLN 142 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 3k9mA1 ASP 143 H -0.03 0.41 0.14 -0.55 8.40 8.37 3k9mA1 ASP 143 HA -0.05 0.13 0.59 -0.75 4.63 4.55 3k9mA1 ASP 143 HB2 0.15 0.08 -0.08 -0.04 2.71 2.82 3k9mA1 ASP 143 HB3 -0.05 -0.10 0.01 -0.04 2.70 2.52 3k9mA1 LYS 144 H -0.15 0.03 -0.45 -0.55 8.42 7.30 3k9mA1 LYS 144 HA -0.27 -0.05 -0.01 -0.75 4.32 3.23 3k9mA1 LYS 144 HB2 -0.10 -0.04 -0.20 -0.04 1.87 1.48 3k9mA1 LYS 144 HB3 0.00 0.04 -0.18 -0.04 1.79 1.60 3k9mA1 LYS 144 HG2 -0.20 -0.05 -0.11 -0.04 1.46 1.06 3k9mA1 LYS 144 HG3 -0.72 0.13 -0.21 -0.04 1.46 0.61 3k9mA1 LYS 144 HD2 -0.35 -0.08 -0.62 -0.04 1.69 0.59 3k9mA1 LYS 144 HD3 -0.46 -0.12 -0.31 -0.04 1.68 0.74 3k9mA1 LYS 144 HE2 -0.90 -0.18 -0.18 -0.04 2.99 1.69 3k9mA1 LYS 144 HE3 -0.18 0.11 -0.10 -0.04 2.99 2.79 3k9mA1 HIS 145 H -0.04 0.58 0.24 -0.55 8.41 8.65 3k9mA1 HIS 145 HA 0.11 0.16 0.90 -0.75 4.63 5.05 3k9mA1 HIS 145 HB2 0.11 -0.05 0.19 -0.04 3.26 3.47 3k9mA1 HIS 145 HB3 0.17 0.01 0.04 -0.04 3.20 3.38 3k9mA1 HIS 145 HD2 0.09 0.02 -0.02 -0.04 6.97 7.01 3k9mA1 HIS 145 HE1 0.04 -0.16 -0.07 -0.04 7.75 7.52 3k9mA1 TYR 146 H 0.28 0.16 0.07 -0.55 8.29 8.26 3k9mA1 TYR 146 HA -0.26 0.25 0.98 -0.75 4.56 4.78 3k9mA1 TYR 146 HB2 -0.17 -0.08 -0.01 -0.04 3.06 2.76 3k9mA1 TYR 146 HB3 -0.29 0.19 0.10 -0.04 2.98 2.94 3k9mA1 TYR 146 HD2 -0.12 0.10 -0.23 -0.04 7.15 6.86 3k9mA1 TYR 146 HE2 -0.10 0.07 -0.16 -0.04 6.85 6.62 3k9mA1 GLY 147 H -0.83 0.42 0.04 -0.55 8.43 7.52 3k9mA1 GLY 147 HA2 -1.56 0.04 0.82 -0.51 4.01 2.80 3k9mA1 GLY 147 HA3 -2.50 -0.01 0.07 -0.51 4.01 1.06 3k9mA1 TYR 148 H -0.27 0.97 0.31 -0.55 8.29 8.75 3k9mA1 TYR 148 HA -0.17 0.08 0.63 -0.75 4.56 4.34 3k9mA1 TYR 148 HB2 -0.12 -0.00 -0.10 -0.04 3.06 2.80 3k9mA1 TYR 148 HB3 -0.08 0.05 0.13 -0.04 2.98 3.05 3k9mA1 TYR 148 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.07 3k9mA1 TYR 148 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 3k9mA1 ASN 149 H 0.02 0.16 0.26 -0.55 8.53 8.42 3k9mA1 ASN 149 HA -0.14 0.20 0.60 -0.75 4.76 4.66 3k9mA1 ASN 149 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 3k9mA1 ASN 149 HB3 -0.43 0.08 -0.04 -0.04 2.79 2.36 3k9mA1 ASN 149 HD21 0.16 0.01 -0.08 -0.04 7.03 7.07 3k9mA1 ASN 149 HD22 0.01 0.01 -0.06 -0.04 7.74 7.67 3k9mA1 SER 150 H 0.06 0.41 0.24 -0.55 8.46 8.63 3k9mA1 SER 150 HA -0.15 0.15 0.76 -0.75 4.49 4.50 3k9mA1 SER 150 HB2 0.23 0.05 -0.01 -0.04 3.95 4.18 3k9mA1 SER 150 HB3 0.34 0.07 -0.30 -0.04 3.93 4.00 3k9mA1 TYR 151 H -0.70 0.67 0.30 -0.55 8.29 8.01 3k9mA1 TYR 151 HA -0.03 0.06 0.65 -0.75 4.56 4.49 3k9mA1 TYR 151 HB2 -0.04 0.10 0.05 -0.04 3.06 3.13 3k9mA1 TYR 151 HB3 -0.03 0.07 -0.08 -0.04 2.98 2.90 3k9mA1 TYR 151 HD2 -0.05 0.09 -0.51 -0.04 7.15 6.63 3k9mA1 TYR 151 HE2 -0.01 -0.00 -0.22 -0.04 6.85 6.57 3k9mA1 SER 152 H 0.09 0.10 0.17 -0.55 8.46 8.27 3k9mA1 SER 152 HA -0.06 0.17 1.03 -0.75 4.49 4.87 3k9mA1 SER 152 HB2 0.01 -0.09 0.12 -0.04 3.95 3.94 3k9mA1 SER 152 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 3k9mA1 VAL 153 H -0.03 0.82 0.27 -0.55 8.24 8.75 3k9mA1 VAL 153 HA 0.05 0.12 0.72 -0.75 4.13 4.26 3k9mA1 VAL 153 HB -0.05 0.00 -0.04 -0.04 2.12 2.00 3k9mA1 VAL 153 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 3k9mA1 VAL 153 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 3k9mA1 SER 154 H -0.00 0.06 0.08 -0.55 8.46 8.05 3k9mA1 SER 154 HA 0.00 0.19 0.64 -0.75 4.49 4.56 3k9mA1 SER 154 HB2 -0.00 -0.08 0.04 -0.04 3.95 3.86 3k9mA1 SER 154 HB3 0.00 0.03 -0.10 -0.04 3.93 3.83 3k9mA1 ASN 155 H 0.01 0.17 0.09 -0.55 8.53 8.26 3k9mA1 ASN 155 HA 0.02 0.16 0.63 -0.75 4.76 4.81 3k9mA1 ASN 155 HB2 0.02 0.08 0.07 -0.04 2.88 3.00 3k9mA1 ASN 155 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 3k9mA1 ASN 155 HD21 0.06 -0.07 -0.05 -0.04 7.03 6.93 3k9mA1 ASN 155 HD22 0.04 0.07 -0.04 -0.04 7.74 7.77 3k9mA1 SER 156 H 0.03 0.71 0.08 -0.55 8.46 8.73 3k9mA1 SER 156 HA 0.04 0.11 0.49 -0.75 4.49 4.38 3k9mA1 SER 156 HB2 0.01 0.17 -0.20 -0.04 3.95 3.88 3k9mA1 SER 156 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 3k9mA1 GLU 157 H 0.05 0.22 0.12 -0.55 8.60 8.45 3k9mA1 GLU 157 HA 0.36 0.09 0.42 -0.75 4.29 4.42 3k9mA1 GLU 157 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 3k9mA1 GLU 157 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 3k9mA1 GLU 157 HG2 -0.16 0.05 -0.06 -0.04 2.34 2.13 3k9mA1 GLU 157 HG3 0.03 -0.11 -0.02 -0.04 2.34 2.20 3k9mA1 LYS 158 H -0.01 0.07 -0.04 -0.55 8.42 7.88 3k9mA1 LYS 158 HA -0.14 0.16 0.40 -0.75 4.32 3.99 3k9mA1 LYS 158 HB2 -0.09 0.11 -0.02 -0.04 1.87 1.83 3k9mA1 LYS 158 HB3 -0.09 0.05 0.06 -0.04 1.79 1.78 3k9mA1 LYS 158 HG2 -0.02 -0.28 0.06 -0.04 1.46 1.17 3k9mA1 LYS 158 HG3 -0.04 0.09 -0.07 -0.04 1.46 1.41 3k9mA1 LYS 158 HD2 -0.05 0.08 0.01 -0.04 1.69 1.70 3k9mA1 LYS 158 HD3 -0.03 -0.07 0.05 -0.04 1.68 1.59 3k9mA1 LYS 158 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.96 3k9mA1 LYS 158 HE3 -0.02 0.04 0.01 -0.04 2.99 2.97 3k9mA1 ASP 159 H -0.01 0.05 -0.19 -0.55 8.40 7.71 3k9mA1 ASP 159 HA -0.02 0.11 0.36 -0.75 4.63 4.33 3k9mA1 ASP 159 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 3k9mA1 ASP 159 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 3k9mA1 ILE 160 H 0.02 0.26 -0.41 -0.55 8.25 7.58 3k9mA1 ILE 160 HA -0.04 0.04 0.33 -0.75 4.18 3.75 3k9mA1 ILE 160 HB -0.03 0.10 0.14 -0.04 1.89 2.07 3k9mA1 ILE 160 HG12 -0.12 -0.05 0.03 -0.04 1.49 1.31 3k9mA1 ILE 160 HG13 -0.02 0.22 0.19 -0.04 1.21 1.56 3k9mA1 ILE 160 HG23 -0.60 -0.01 -0.04 -0.04 0.93 0.24 3k9mA1 ILE 160 HD13 -0.16 -0.01 0.08 -0.04 0.88 0.74 3k9mA1 MET 161 H 0.03 0.41 0.01 -0.55 8.47 8.38 3k9mA1 MET 161 HA -0.30 -0.01 0.43 -0.75 4.52 3.89 3k9mA1 MET 161 HB2 -0.51 0.03 0.13 -0.04 2.15 1.75 3k9mA1 MET 161 HB3 -1.60 0.06 0.01 -0.04 2.03 0.46 3k9mA1 MET 161 HG2 -1.48 -0.04 -0.02 -0.04 2.63 1.04 3k9mA1 MET 161 HG3 -0.15 0.08 0.08 -0.04 2.56 2.53 3k9mA1 MET 161 HE3 -0.25 0.05 -0.36 -0.04 2.10 1.49 3k9mA1 ALA 162 H -0.08 0.74 -0.20 -0.55 8.40 8.32 3k9mA1 ALA 162 HA 0.03 0.03 0.41 -0.75 4.34 4.05 3k9mA1 ALA 162 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.37 3k9mA1 GLU 163 H 0.05 0.75 0.03 -0.55 8.60 8.88 3k9mA1 GLU 163 HA 0.11 0.03 0.58 -0.75 4.29 4.27 3k9mA1 GLU 163 HB2 0.06 -0.06 0.03 -0.04 2.09 2.08 3k9mA1 GLU 163 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 3k9mA1 GLU 163 HG2 0.08 -0.09 -0.12 -0.04 2.34 2.16 3k9mA1 GLU 163 HG3 0.10 0.14 -0.16 -0.04 2.34 2.38 3k9mA1 ILE 164 H 0.20 0.50 -0.23 -0.55 8.25 8.17 3k9mA1 ILE 164 HA 0.26 0.36 0.24 -0.75 4.18 4.29 3k9mA1 ILE 164 HB 0.76 0.02 0.05 -0.04 1.89 2.69 3k9mA1 ILE 164 HG12 0.20 0.05 -0.11 -0.04 1.49 1.59 3k9mA1 ILE 164 HG13 0.20 0.32 0.05 -0.04 1.21 1.74 3k9mA1 ILE 164 HG23 0.53 -0.04 -0.34 -0.04 0.93 1.04 3k9mA1 ILE 164 HD13 0.36 -0.09 -0.15 -0.04 0.88 0.96 3k9mA1 TYR 165 H 0.37 0.61 -0.00 -0.55 8.29 8.72 3k9mA1 TYR 165 HA -0.42 -0.01 0.28 -0.75 4.56 3.65 3k9mA1 TYR 165 HB2 0.20 0.00 0.08 -0.04 3.06 3.30 3k9mA1 TYR 165 HB3 0.06 0.03 0.07 -0.04 2.98 3.10 3k9mA1 TYR 165 HD2 -0.36 -0.01 -0.14 -0.04 7.15 6.60 3k9mA1 TYR 165 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 3k9mA1 LYS 166 H 0.25 0.33 -0.30 -0.55 8.42 8.15 3k9mA1 LYS 166 HA 0.20 0.08 0.56 -0.75 4.32 4.40 3k9mA1 LYS 166 HB2 0.15 0.27 0.14 -0.04 1.87 2.39 3k9mA1 LYS 166 HB3 0.14 -0.05 0.01 -0.04 1.79 1.85 3k9mA1 LYS 166 HG2 0.23 -0.06 -0.02 -0.04 1.46 1.58 3k9mA1 LYS 166 HG3 0.11 -0.06 0.01 -0.04 1.46 1.48 3k9mA1 LYS 166 HD2 0.12 -0.00 0.03 -0.04 1.69 1.80 3k9mA1 LYS 166 HD3 0.20 0.04 -0.00 -0.04 1.68 1.88 3k9mA1 LYS 166 HE2 0.15 -0.01 -0.03 -0.04 2.99 3.06 3k9mA1 LYS 166 HE3 0.09 -0.03 -0.01 -0.04 2.99 2.99 3k9mA1 ASN 167 H 0.19 0.23 -0.25 -0.55 8.53 8.16 3k9mA1 ASN 167 HA -0.02 0.16 0.96 -0.75 4.76 5.11 3k9mA1 ASN 167 HB2 0.18 0.14 0.03 -0.04 2.88 3.19 3k9mA1 ASN 167 HB3 0.29 -0.05 0.10 -0.04 2.79 3.09 3k9mA1 ASN 167 HD21 0.18 -0.10 -0.10 -0.04 7.03 6.97 3k9mA1 ASN 167 HD22 0.20 0.13 0.02 -0.04 7.74 8.05 3k9mA1 GLY 168 H 0.20 0.44 0.15 -0.55 8.43 8.67 3k9mA1 GLY 168 HA2 0.08 -0.05 0.36 -0.51 4.01 3.89 3k9mA1 GLY 168 HA3 -0.13 0.16 0.89 -0.51 4.01 4.41 3k9mA1 PRO 169 HA 0.19 0.08 0.60 -0.51 4.44 4.80 3k9mA1 PRO 169 HB2 0.09 0.00 0.06 -0.04 2.28 2.40 3k9mA1 PRO 169 HB3 0.12 0.01 0.04 -0.04 2.02 2.15 3k9mA1 PRO 169 HG2 0.12 0.03 0.10 -0.04 2.03 2.24 3k9mA1 PRO 169 HG3 0.20 -0.05 0.15 -0.04 2.03 2.29 3k9mA1 PRO 169 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 3k9mA1 PRO 169 HD3 0.32 0.07 0.19 -0.04 3.65 4.19 3k9mA1 VAL 170 H 0.09 0.47 0.40 -0.55 8.24 8.65 3k9mA1 VAL 170 HA 0.07 0.20 0.89 -0.75 4.13 4.54 3k9mA1 VAL 170 HB -0.13 0.01 0.10 -0.04 2.12 2.06 3k9mA1 VAL 170 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 3k9mA1 VAL 170 HG23 -0.08 -0.03 -0.14 -0.04 0.95 0.67 3k9mA1 GLU 171 H -0.05 0.63 0.40 -0.55 8.60 9.03 3k9mA1 GLU 171 HA 0.08 0.27 1.22 -0.75 4.29 5.11 3k9mA1 GLU 171 HB2 0.48 0.03 -0.06 -0.04 2.09 2.49 3k9mA1 GLU 171 HB3 0.27 0.01 0.14 -0.04 1.99 2.37 3k9mA1 GLU 171 HG2 0.14 0.00 -0.03 -0.04 2.34 2.41 3k9mA1 GLU 171 HG3 0.12 0.16 0.15 -0.04 2.34 2.73 3k9mA1 GLY 172 H 0.02 0.49 0.31 -0.55 8.43 8.71 3k9mA1 GLY 172 HA2 -0.01 0.27 0.36 -0.51 4.01 4.12 3k9mA1 GLY 172 HA3 -0.04 0.04 0.26 -0.51 4.01 3.75 3k9mA1 ALA 173 H 0.05 0.24 0.10 -0.55 8.40 8.24 3k9mA1 ALA 173 HA 0.10 0.08 0.79 -0.75 4.34 4.55 3k9mA1 ALA 173 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 3k9mA1 PHE 174 H 0.00 0.51 0.24 -0.55 8.34 8.53 3k9mA1 PHE 174 HA -0.01 0.24 0.52 -0.75 4.62 4.62 3k9mA1 PHE 174 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 3k9mA1 PHE 174 HB3 0.02 -0.02 -0.44 -0.04 3.06 2.58 3k9mA1 PHE 174 HD2 -0.06 0.01 -0.21 -0.04 7.28 6.98 3k9mA1 PHE 174 HE2 -0.53 -0.02 -0.21 -0.04 7.38 6.57 3k9mA1 PHE 174 HZ -1.20 0.01 -0.18 -0.04 7.32 5.90 3k9mA1 SER 175 H 0.13 0.42 0.26 -0.55 8.46 8.72 3k9mA1 SER 175 HA -0.24 0.13 0.89 -0.75 4.49 4.51 3k9mA1 SER 175 HB2 0.06 -0.07 0.23 -0.04 3.95 4.12 3k9mA1 SER 175 HB3 -0.20 0.02 -0.03 -0.04 3.93 3.68 3k9mA1 VAL 176 H -0.39 0.55 0.36 -0.55 8.24 8.22 3k9mA1 VAL 176 HA -0.23 0.22 1.11 -0.75 4.13 4.48 3k9mA1 VAL 176 HB -0.52 0.00 0.02 -0.04 2.12 1.58 3k9mA1 VAL 176 HG13 -0.54 0.04 -0.07 -0.04 0.97 0.36 3k9mA1 VAL 176 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 3k9mA1 TYR 177 H 0.19 0.26 0.22 -0.55 8.29 8.41 3k9mA1 TYR 177 HA 0.02 0.37 0.86 -0.75 4.56 5.05 3k9mA1 TYR 177 HB2 0.11 -0.03 0.08 -0.04 3.06 3.17 3k9mA1 TYR 177 HB3 0.17 -0.13 -0.17 -0.04 2.98 2.81 3k9mA1 TYR 177 HD2 -0.12 0.04 -0.29 -0.04 7.15 6.74 3k9mA1 TYR 177 HE2 -0.13 0.00 -0.07 -0.04 6.85 6.62 3k9mA1 SER 178 H 0.18 0.56 0.23 -0.55 8.46 8.88 3k9mA1 SER 178 HA 0.16 0.07 0.29 -0.75 4.49 4.26 3k9mA1 SER 178 HB2 0.12 0.08 0.09 -0.04 3.95 4.20 3k9mA1 SER 178 HB3 0.10 0.11 0.18 -0.04 3.93 4.27 3k9mA1 ASP 179 H 0.33 0.04 -0.36 -0.55 8.40 7.86 3k9mA1 ASP 179 HA 0.22 0.12 0.40 -0.75 4.63 4.61 3k9mA1 ASP 179 HB2 0.28 0.10 0.14 -0.04 2.71 3.19 3k9mA1 ASP 179 HB3 0.22 -0.03 0.10 -0.04 2.70 2.95 3k9mA1 PHE 180 H 0.44 0.77 -0.25 -0.55 8.34 8.75 3k9mA1 PHE 180 HA 0.03 0.13 0.57 -0.75 4.62 4.59 3k9mA1 PHE 180 HB2 -0.12 -0.05 0.07 -0.04 3.15 3.01 3k9mA1 PHE 180 HB3 0.12 0.01 0.09 -0.04 3.06 3.25 3k9mA1 PHE 180 HD2 -0.65 -0.02 -0.18 -0.04 7.28 6.40 3k9mA1 PHE 180 HE2 -0.89 0.01 -0.13 -0.04 7.38 6.33 3k9mA1 PHE 180 HZ -0.85 0.02 -0.14 -0.04 7.32 6.30 3k9mA1 LEU 181 H 0.30 0.35 -0.06 -0.55 8.37 8.41 3k9mA1 LEU 181 HA 0.56 0.09 0.44 -0.75 4.35 4.69 3k9mA1 LEU 181 HB2 0.16 0.07 0.05 -0.04 1.64 1.88 3k9mA1 LEU 181 HB3 0.15 0.03 0.09 -0.04 1.64 1.87 3k9mA1 LEU 181 HG 0.33 -0.15 -0.02 -0.04 1.64 1.76 3k9mA1 LEU 181 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 3k9mA1 LEU 181 HD23 0.14 0.01 -0.09 -0.04 0.89 0.91 3k9mA1 LEU 182 H 0.17 0.07 -0.60 -0.55 8.37 7.46 3k9mA1 LEU 182 HA 0.05 0.12 0.46 -0.75 4.35 4.23 3k9mA1 LEU 182 HB2 0.14 0.03 0.02 -0.04 1.64 1.79 3k9mA1 LEU 182 HB3 0.07 0.00 -0.02 -0.04 1.64 1.65 3k9mA1 LEU 182 HG 0.09 -0.06 0.01 -0.04 1.64 1.63 3k9mA1 LEU 182 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 3k9mA1 LEU 182 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 3k9mA1 TYR 183 H 0.02 0.28 -0.49 -0.55 8.29 7.54 3k9mA1 TYR 183 HA -0.15 -0.06 0.27 -0.75 4.56 3.86 3k9mA1 TYR 183 HB2 -0.44 -0.02 0.12 -0.04 3.06 2.68 3k9mA1 TYR 183 HB3 -0.72 0.03 0.03 -0.04 2.98 2.28 3k9mA1 TYR 183 HD2 -0.52 -0.05 -0.16 -0.04 7.15 6.38 3k9mA1 TYR 183 HE2 0.02 0.07 -0.16 -0.04 6.85 6.75 3k9mA1 LYS 184 H -0.96 0.01 0.19 -0.55 8.42 7.10 3k9mA1 LYS 184 HA -0.57 0.15 0.84 -0.75 4.32 3.98 3k9mA1 LYS 184 HB2 -0.33 -0.12 0.15 -0.04 1.87 1.54 3k9mA1 LYS 184 HB3 -0.27 0.03 0.04 -0.04 1.79 1.55 3k9mA1 LYS 184 HG2 -0.24 0.17 -0.18 -0.04 1.46 1.17 3k9mA1 LYS 184 HG3 -0.17 -0.06 0.01 -0.04 1.46 1.19 3k9mA1 LYS 184 HD2 -0.36 0.26 0.13 -0.04 1.69 1.68 3k9mA1 LYS 184 HD3 -0.16 -0.05 -0.01 -0.04 1.68 1.42 3k9mA1 LYS 184 HE2 -0.12 -0.07 0.06 -0.04 2.99 2.82 3k9mA1 LYS 184 HE3 -0.19 -0.02 0.11 -0.04 2.99 2.84 3k9mA1 SER 185 H -0.62 0.07 0.20 -0.55 8.46 7.56 3k9mA1 SER 185 HA -0.23 0.25 0.81 -0.75 4.49 4.56 3k9mA1 SER 185 HB2 -0.12 -0.05 0.07 -0.04 3.95 3.81 3k9mA1 SER 185 HB3 -0.14 0.10 -0.00 -0.04 3.93 3.85 3k9mA1 GLY 186 H -0.05 0.11 0.09 -0.55 8.43 8.04 3k9mA1 GLY 186 HA2 -0.01 0.01 0.26 -0.51 4.01 3.77 3k9mA1 GLY 186 HA3 0.02 0.07 0.34 -0.51 4.01 3.92 3k9mA1 VAL 187 H 0.08 0.14 0.08 -0.55 8.24 7.99 3k9mA1 VAL 187 HA 0.17 0.15 0.71 -0.75 4.13 4.41 3k9mA1 VAL 187 HB 0.10 -0.02 0.04 -0.04 2.12 2.19 3k9mA1 VAL 187 HG13 0.18 0.04 -0.43 -0.04 0.97 0.72 3k9mA1 VAL 187 HG23 0.07 0.00 -0.12 -0.04 0.95 0.86 3k9mA1 TYR 188 H 0.44 0.81 0.21 -0.55 8.29 9.19 3k9mA1 TYR 188 HA 0.29 0.06 0.48 -0.75 4.56 4.63 3k9mA1 TYR 188 HB2 0.20 0.04 0.11 -0.04 3.06 3.37 3k9mA1 TYR 188 HB3 0.22 0.06 0.22 -0.04 2.98 3.45 3k9mA1 TYR 188 HD2 0.32 0.02 -0.07 -0.04 7.15 7.38 3k9mA1 TYR 188 HE2 0.34 0.02 -0.21 -0.04 6.85 6.96 3k9mA1 GLN 189 H -0.49 0.25 0.11 -0.55 8.47 7.79 3k9mA1 GLN 189 HA -0.09 -0.02 0.54 -0.75 4.36 4.03 3k9mA1 GLN 189 HB2 -0.18 0.07 0.03 -0.04 2.15 2.03 3k9mA1 GLN 189 HB3 -0.11 0.03 -0.01 -0.04 2.02 1.89 3k9mA1 GLN 189 HG2 -0.12 -0.00 -0.26 -0.04 2.40 1.98 3k9mA1 GLN 189 HG3 -0.24 -0.01 -0.11 -0.04 2.39 1.99 3k9mA1 GLN 189 HE21 -0.11 -0.00 -0.02 -0.04 6.97 6.80 3k9mA1 GLN 189 HE22 -0.14 0.04 -0.03 -0.04 7.69 7.52 3k9mA1 HIS 190 H 0.71 0.11 0.07 -0.55 8.41 8.75 3k9mA1 HIS 190 HA -0.05 -0.03 0.38 -0.75 4.63 4.18 3k9mA1 HIS 190 HB2 0.21 0.01 0.05 -0.04 3.26 3.48 3k9mA1 HIS 190 HB3 -0.13 -0.02 0.11 -0.04 3.20 3.11 3k9mA1 HIS 190 HD2 -0.09 -0.28 -0.07 -0.04 6.97 6.48 3k9mA1 HIS 190 HE1 -0.38 0.02 -0.10 -0.04 7.75 7.24 3k9mA1 VAL 191 H -0.03 -0.09 0.22 -0.55 8.24 7.79 3k9mA1 VAL 191 HA -0.32 0.26 1.01 -0.75 4.13 4.33 3k9mA1 VAL 191 HB -0.02 -0.08 0.08 -0.04 2.12 2.06 3k9mA1 VAL 191 HG13 -0.05 0.00 -0.03 -0.04 0.97 0.85 3k9mA1 VAL 191 HG23 -0.06 0.07 -0.10 -0.04 0.95 0.82 3k9mA1 THR 192 H 0.07 -0.12 0.07 -0.55 8.28 7.75 3k9mA1 THR 192 HA -0.01 0.32 0.93 -0.75 4.39 4.88 3k9mA1 THR 192 HB 0.09 -0.45 0.24 -0.04 4.32 4.16 3k9mA1 THR 192 HG23 0.02 0.06 -0.07 -0.04 1.22 1.19 3k9mA1 GLY 193 H 0.13 0.12 0.10 -0.55 8.43 8.24 3k9mA1 GLY 193 HA2 0.18 0.00 0.41 -0.51 4.01 4.09 3k9mA1 GLY 193 HA3 0.31 -0.16 0.10 -0.51 4.01 3.75 3k9mA1 GLU 194 H 0.15 0.06 0.18 -0.55 8.60 8.44 3k9mA1 GLU 194 HA 0.13 0.15 0.67 -0.75 4.29 4.48 3k9mA1 GLU 194 HB2 0.06 0.06 0.12 -0.04 2.09 2.29 3k9mA1 GLU 194 HB3 0.07 -0.09 0.17 -0.04 1.99 2.09 3k9mA1 GLU 194 HG2 -0.00 -0.01 -0.54 -0.04 2.34 1.74 3k9mA1 GLU 194 HG3 0.01 0.07 -0.03 -0.04 2.34 2.36 3k9mA1 MET 195 H 0.02 0.18 0.14 -0.55 8.47 8.26 3k9mA1 MET 195 HA -0.76 0.10 0.63 -0.75 4.52 3.73 3k9mA1 MET 195 HB2 -0.22 0.03 0.10 -0.04 2.15 2.02 3k9mA1 MET 195 HB3 -0.09 -0.01 0.21 -0.04 2.03 2.10 3k9mA1 MET 195 HG2 -0.12 0.01 -0.04 -0.04 2.63 2.43 3k9mA1 MET 195 HG3 -0.19 0.02 -0.40 -0.04 2.56 1.95 3k9mA1 MET 195 HE3 -0.14 -0.03 -0.14 -0.04 2.10 1.75 3k9mA1 MET 196 H -0.24 0.35 0.32 -0.55 8.47 8.35 3k9mA1 MET 196 HA -0.08 0.07 0.48 -0.75 4.52 4.24 3k9mA1 MET 196 HB2 -0.11 -0.04 -0.05 -0.04 2.15 1.92 3k9mA1 MET 196 HB3 -0.09 0.03 -0.06 -0.04 2.03 1.87 3k9mA1 MET 196 HG2 0.01 -0.15 -0.10 -0.04 2.63 2.35 3k9mA1 MET 196 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.45 3k9mA1 MET 196 HE3 -0.03 0.02 -0.01 -0.04 2.10 2.04 3k9mA1 GLY 197 H -0.22 0.33 0.18 -0.55 8.43 8.18 3k9mA1 GLY 197 HA2 -0.14 0.07 0.17 -0.51 4.01 3.60 3k9mA1 GLY 197 HA3 -0.12 0.14 0.52 -0.51 4.01 4.04 3k9mA1 GLY 198 H -0.10 0.19 0.14 -0.55 8.43 8.11 3k9mA1 GLY 198 HA2 -0.18 0.15 0.89 -0.51 4.01 4.36 3k9mA1 GLY 198 HA3 -0.10 0.04 0.35 -0.51 4.01 3.79 3k9mA1 HIS 199 H -0.26 0.50 0.36 -0.55 8.41 8.46 3k9mA1 HIS 199 HA -0.07 0.10 0.75 -0.75 4.63 4.66 3k9mA1 HIS 199 HB2 -0.21 -0.00 -0.09 -0.04 3.26 2.91 3k9mA1 HIS 199 HB3 -0.64 -0.01 -0.03 -0.04 3.20 2.48 3k9mA1 HIS 199 HD2 -0.29 -0.01 -0.12 -0.04 6.97 6.50 3k9mA1 HIS 199 HE1 0.04 -0.04 0.09 -0.04 7.75 7.80 3k9mA1 ALA 200 H -0.07 0.13 0.14 -0.55 8.40 8.05 3k9mA1 ALA 200 HA -0.05 0.20 1.01 -0.75 4.34 4.74 3k9mA1 ALA 200 HB3 0.09 -0.01 -0.19 -0.04 1.41 1.26 3k9mA1 ILE 201 H -0.03 0.67 0.33 -0.55 8.25 8.67 3k9mA1 ILE 201 HA -0.16 0.15 0.85 -0.75 4.18 4.27 3k9mA1 ILE 201 HB -0.04 0.09 -0.01 -0.04 1.89 1.89 3k9mA1 ILE 201 HG12 0.25 -0.01 -0.29 -0.04 1.49 1.40 3k9mA1 ILE 201 HG13 0.15 -0.08 -0.28 -0.04 1.21 0.96 3k9mA1 ILE 201 HG23 -0.27 -0.05 -0.31 -0.04 0.93 0.26 3k9mA1 ILE 201 HD13 -0.00 -0.00 -0.38 -0.04 0.88 0.45 3k9mA1 ARG 202 H -0.06 0.46 0.22 -0.55 8.46 8.53 3k9mA1 ARG 202 HA 0.02 0.33 1.20 -0.75 4.34 5.13 3k9mA1 ARG 202 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.84 3k9mA1 ARG 202 HB3 -0.01 -0.04 0.21 -0.04 1.80 1.92 3k9mA1 ARG 202 HG2 0.07 -0.04 -0.21 -0.04 1.67 1.45 3k9mA1 ARG 202 HG3 0.06 0.17 0.04 -0.04 1.67 1.89 3k9mA1 ARG 202 HD2 0.06 0.02 -0.15 -0.04 3.22 3.11 3k9mA1 ARG 202 HD3 0.01 -0.10 -0.36 -0.04 3.22 2.73 3k9mA1 ILE 203 H -0.00 0.33 0.17 -0.55 8.25 8.20 3k9mA1 ILE 203 HA 0.03 0.25 0.94 -0.75 4.18 4.64 3k9mA1 ILE 203 HB -0.09 0.00 0.04 -0.04 1.89 1.80 3k9mA1 ILE 203 HG12 -0.13 -0.02 -0.19 -0.04 1.49 1.11 3k9mA1 ILE 203 HG13 -0.11 -0.04 -0.15 -0.04 1.21 0.87 3k9mA1 ILE 203 HG23 -0.00 -0.04 -0.02 -0.04 0.93 0.82 3k9mA1 ILE 203 HD13 -0.48 0.00 -0.09 -0.04 0.88 0.28 3k9mA1 LEU 204 H 0.18 0.65 0.31 -0.55 8.37 8.96 3k9mA1 LEU 204 HA 0.26 0.18 0.92 -0.75 4.35 4.96 3k9mA1 LEU 204 HB2 0.17 -0.06 0.23 -0.04 1.64 1.94 3k9mA1 LEU 204 HB3 0.15 0.07 -0.19 -0.04 1.64 1.63 3k9mA1 LEU 204 HG 0.10 -0.04 -0.08 -0.04 1.64 1.58 3k9mA1 LEU 204 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 3k9mA1 LEU 204 HD23 0.22 0.05 -0.10 -0.04 0.89 1.01 3k9mA1 GLY 205 H 0.47 0.16 0.16 -0.55 8.43 8.67 3k9mA1 GLY 205 HA2 0.54 0.04 0.21 -0.51 4.01 4.29 3k9mA1 GLY 205 HA3 0.08 0.30 1.04 -0.51 4.01 4.91 3k9mA1 TRP 206 H -0.31 0.76 0.47 -0.55 7.97 8.35 3k9mA1 TRP 206 HA -0.08 0.04 0.78 -0.75 4.62 4.61 3k9mA1 TRP 206 HB2 -0.39 0.06 0.24 -0.04 3.23 3.10 3k9mA1 TRP 206 HB3 -0.07 0.04 -0.15 -0.04 3.23 3.01 3k9mA1 TRP 206 HD1 -0.14 0.23 -0.27 -0.04 7.22 7.00 3k9mA1 TRP 206 HE1 -0.01 0.36 -0.47 -0.04 10.20 10.04 3k9mA1 TRP 206 HE3 0.46 -0.06 -0.24 -0.04 7.59 7.70 3k9mA1 TRP 206 HZ2 -0.09 0.11 -0.08 -0.04 7.44 7.33 3k9mA1 TRP 206 HZ3 0.22 0.00 -0.00 -0.04 7.13 7.30 3k9mA1 TRP 206 HH2 -0.15 0.06 0.02 -0.04 7.19 7.07 3k9mA1 GLY 207 H -0.52 0.43 0.36 -0.55 8.43 8.15 3k9mA1 GLY 207 HA2 -0.10 0.36 0.44 -0.51 4.01 4.20 3k9mA1 GLY 207 HA3 -0.28 0.03 0.67 -0.51 4.01 3.93 3k9mA1 VAL 208 H -0.03 0.25 0.15 -0.55 8.24 8.05 3k9mA1 VAL 208 HA 0.03 0.38 0.91 -0.75 4.13 4.69 3k9mA1 VAL 208 HB 0.01 -0.04 -0.03 -0.04 2.12 2.01 3k9mA1 VAL 208 HG13 0.03 0.00 -0.56 -0.04 0.97 0.40 3k9mA1 VAL 208 HG23 -0.08 -0.01 -0.28 -0.04 0.95 0.54 3k9mA1 GLU 209 H 0.27 0.45 0.12 -0.55 8.60 8.89 3k9mA1 GLU 209 HA 0.10 0.17 0.64 -0.75 4.29 4.46 3k9mA1 GLU 209 HB2 0.05 -0.03 0.02 -0.04 2.09 2.10 3k9mA1 GLU 209 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.90 3k9mA1 GLU 209 HG2 0.04 0.07 0.04 -0.04 2.34 2.44 3k9mA1 GLU 209 HG3 0.02 0.02 -0.25 -0.04 2.34 2.09 3k9mA1 ASN 210 H 0.04 0.16 0.06 -0.55 8.53 8.23 3k9mA1 ASN 210 HA 0.02 0.07 0.31 -0.75 4.76 4.40 3k9mA1 ASN 210 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 3k9mA1 ASN 210 HB3 0.02 -0.05 0.44 -0.04 2.79 3.16 3k9mA1 ASN 210 HD21 0.00 0.02 0.00 -0.04 7.03 7.02 3k9mA1 ASN 210 HD22 0.00 -0.01 0.05 -0.04 7.74 7.75 3k9mA1 GLY 211 H 0.02 0.13 0.22 -0.55 8.43 8.26 3k9mA1 GLY 211 HA2 0.01 0.24 0.80 -0.51 4.01 4.55 3k9mA1 GLY 211 HA3 0.00 -0.01 0.27 -0.51 4.01 3.76 3k9mA1 THR 212 H 0.05 0.36 0.06 -0.55 8.28 8.21 3k9mA1 THR 212 HA 0.01 0.15 0.37 -0.75 4.39 4.17 3k9mA1 THR 212 HB 0.10 -0.05 0.12 -0.04 4.32 4.45 3k9mA1 THR 212 HG23 0.03 0.03 -0.03 -0.04 1.22 1.21 3k9mA1 PRO 213 HA -0.15 0.27 0.97 -0.51 4.44 5.02 3k9mA1 PRO 213 HB2 -0.24 0.00 0.09 -0.04 2.28 2.09 3k9mA1 PRO 213 HB3 -0.14 0.03 0.13 -0.04 2.02 2.00 3k9mA1 PRO 213 HG2 -0.10 0.25 0.32 -0.04 2.03 2.46 3k9mA1 PRO 213 HG3 -0.08 0.01 0.18 -0.04 2.03 2.09 3k9mA1 PRO 213 HD2 -0.03 -0.02 0.33 -0.04 3.68 3.91 3k9mA1 PRO 213 HD3 -0.03 0.24 0.35 -0.04 3.65 4.16 3k9mA1 TYR 214 H -0.57 0.69 0.41 -0.55 8.29 8.26 3k9mA1 TYR 214 HA -0.09 0.14 1.07 -0.75 4.56 4.93 3k9mA1 TYR 214 HB2 0.09 -0.02 0.00 -0.04 3.06 3.09 3k9mA1 TYR 214 HB3 0.04 -0.05 -0.29 -0.04 2.98 2.64 3k9mA1 TYR 214 HD2 0.06 0.02 -0.45 -0.04 7.15 6.73 3k9mA1 TYR 214 HE2 0.02 0.00 -0.59 -0.04 6.85 6.24 3k9mA1 TRP 215 H 0.35 0.38 0.24 -0.55 7.97 8.40 3k9mA1 TRP 215 HA 0.23 0.31 0.99 -0.75 4.62 5.40 3k9mA1 TRP 215 HB2 0.08 -0.09 0.06 -0.04 3.23 3.25 3k9mA1 TRP 215 HB3 0.10 0.06 -0.02 -0.04 3.23 3.33 3k9mA1 TRP 215 HD1 0.09 0.06 -0.10 -0.04 7.22 7.23 3k9mA1 TRP 215 HE1 0.05 -0.22 -0.01 -0.04 10.20 9.98 3k9mA1 TRP 215 HE3 0.28 0.26 0.14 -0.04 7.59 8.23 3k9mA1 TRP 215 HZ2 -0.04 -0.13 0.03 -0.04 7.44 7.26 3k9mA1 TRP 215 HZ3 0.03 0.02 -0.13 -0.04 7.13 7.01 3k9mA1 TRP 215 HH2 -0.17 0.18 0.10 -0.04 7.19 7.26 3k9mA1 LEU 216 H 0.45 0.47 -0.10 -0.55 8.37 8.65 3k9mA1 LEU 216 HA 0.16 0.14 0.65 -0.75 4.35 4.55 3k9mA1 LEU 216 HB2 0.20 0.02 -0.14 -0.04 1.64 1.69 3k9mA1 LEU 216 HB3 0.18 -0.12 -0.18 -0.04 1.64 1.48 3k9mA1 LEU 216 HG 0.07 0.03 -0.32 -0.04 1.64 1.37 3k9mA1 LEU 216 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.80 3k9mA1 LEU 216 HD23 -0.10 0.02 -0.06 -0.04 0.89 0.71 3k9mA1 VAL 217 H -0.14 0.71 0.35 -0.55 8.24 8.61 3k9mA1 VAL 217 HA -0.04 0.32 1.21 -0.75 4.13 4.86 3k9mA1 VAL 217 HB -1.55 -0.08 -0.15 -0.04 2.12 0.29 3k9mA1 VAL 217 HG13 -0.17 0.01 -0.36 -0.04 0.97 0.42 3k9mA1 VAL 217 HG23 -0.17 0.05 -0.43 -0.04 0.95 0.36 3k9mA1 ALA 218 H -0.01 0.71 0.31 -0.55 8.40 8.86 3k9mA1 ALA 218 HA -0.31 0.12 0.86 -0.75 4.34 4.25 3k9mA1 ALA 218 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 3k9mA1 ASN 219 H -0.11 0.37 0.17 -0.55 8.53 8.41 3k9mA1 ASN 219 HA -0.29 0.05 0.79 -0.75 4.76 4.56 3k9mA1 ASN 219 HB2 -0.27 0.01 0.03 -0.04 2.88 2.61 3k9mA1 ASN 219 HB3 -0.71 0.13 0.03 -0.04 2.79 2.20 3k9mA1 ASN 219 HD21 -2.90 -0.04 -0.08 -0.04 7.03 3.97 3k9mA1 ASN 219 HD22 -2.04 0.07 -0.09 -0.04 7.74 5.64 3k9mA1 SER 220 H -0.55 0.10 0.11 -0.55 8.46 7.57 3k9mA1 SER 220 HA -0.21 0.23 0.70 -0.75 4.49 4.47 3k9mA1 SER 220 HB2 -0.40 -0.03 0.13 -0.04 3.95 3.60 3k9mA1 SER 220 HB3 -0.17 0.06 0.03 -0.04 3.93 3.81 3k9mA1 TRP 221 H -0.21 0.24 -0.27 -0.55 7.97 7.18 3k9mA1 TRP 221 HA -0.21 -0.00 0.85 -0.75 4.62 4.50 3k9mA1 TRP 221 HB2 -0.33 0.12 0.05 -0.04 3.23 3.03 3k9mA1 TRP 221 HB3 -0.21 -0.02 0.18 -0.04 3.23 3.14 3k9mA1 TRP 221 HD1 -0.25 0.04 -0.33 -0.04 7.22 6.63 3k9mA1 TRP 221 HE1 -0.61 -0.01 -0.05 -0.04 10.20 9.48 3k9mA1 TRP 221 HE3 -1.57 0.05 -0.03 -0.04 7.59 5.99 3k9mA1 TRP 221 HZ2 -0.58 -0.03 -0.09 -0.04 7.44 6.70 3k9mA1 TRP 221 HZ3 -0.58 0.07 -0.06 -0.04 7.13 6.52 3k9mA1 TRP 221 HH2 0.21 -0.06 -0.13 -0.04 7.19 7.17 3k9mA1 ASN 222 H -0.00 0.41 -0.23 -0.55 8.53 8.16 3k9mA1 ASN 222 HA 0.03 0.12 0.10 -0.75 4.76 4.25 3k9mA1 ASN 222 HB2 0.05 -0.09 -0.35 -0.04 2.88 2.44 3k9mA1 ASN 222 HB3 0.11 -0.06 0.24 -0.04 2.79 3.03 3k9mA1 ASN 222 HD21 0.00 0.10 -0.02 -0.04 7.03 7.08 3k9mA1 ASN 222 HD22 -0.03 -0.15 0.01 -0.04 7.74 7.53 3k9mA1 THR 223 H 0.09 0.10 0.05 -0.55 8.28 7.96 3k9mA1 THR 223 HA 0.13 0.30 0.27 -0.75 4.39 4.33 3k9mA1 THR 223 HB 0.11 0.02 0.02 -0.04 4.32 4.42 3k9mA1 THR 223 HG23 0.08 0.07 -0.09 -0.04 1.22 1.23 3k9mA1 ASP 224 H 0.15 -0.00 -0.13 -0.55 8.40 7.87 3k9mA1 ASP 224 HA 0.09 0.15 0.60 -0.75 4.63 4.72 3k9mA1 ASP 224 HB2 0.09 -0.02 0.05 -0.04 2.71 2.78 3k9mA1 ASP 224 HB3 0.14 -0.07 0.07 -0.04 2.70 2.80 3k9mA1 TRP 225 H 0.35 -0.01 -0.11 -0.55 7.97 7.66 3k9mA1 TRP 225 HA 0.10 0.04 0.41 -0.75 4.62 4.42 3k9mA1 TRP 225 HB2 0.22 -0.04 0.05 -0.04 3.23 3.42 3k9mA1 TRP 225 HB3 0.20 0.05 -0.08 -0.04 3.23 3.36 3k9mA1 TRP 225 HD1 0.20 -0.01 0.04 -0.04 7.22 7.41 3k9mA1 TRP 225 HE1 0.17 -0.02 0.04 -0.04 10.20 10.35 3k9mA1 TRP 225 HE3 0.08 0.02 -0.52 -0.04 7.59 7.14 3k9mA1 TRP 225 HZ2 -1.19 0.09 -0.04 -0.04 7.44 6.25 3k9mA1 TRP 225 HZ3 0.18 -0.02 -0.48 -0.04 7.13 6.76 3k9mA1 TRP 225 HH2 -0.75 -0.09 -0.17 -0.04 7.19 6.14 3k9mA1 GLY 226 H -0.61 0.18 0.23 -0.55 8.43 7.68 3k9mA1 GLY 226 HA2 -0.68 0.07 0.30 -0.51 4.01 3.19 3k9mA1 GLY 226 HA3 -0.84 -0.03 0.09 -0.51 4.01 2.73 3k9mA1 ASP 227 H 0.15 0.49 0.12 -0.55 8.40 8.61 3k9mA1 ASP 227 HA 0.03 0.12 0.68 -0.75 4.63 4.71 3k9mA1 ASP 227 HB2 0.19 0.05 0.11 -0.04 2.71 3.02 3k9mA1 ASP 227 HB3 0.22 -0.09 0.18 -0.04 2.70 2.96 3k9mA1 ASN 228 H 0.10 0.37 -0.10 -0.55 8.53 8.36 3k9mA1 ASN 228 HA 0.13 0.35 0.38 -0.75 4.76 4.88 3k9mA1 ASN 228 HB2 0.23 0.06 0.20 -0.04 2.88 3.32 3k9mA1 ASN 228 HB3 0.13 -0.04 0.18 -0.04 2.79 3.02 3k9mA1 ASN 228 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 3k9mA1 ASN 228 HD22 0.06 0.01 -0.05 -0.04 7.74 7.72 3k9mA1 GLY 229 H 0.25 0.41 -0.37 -0.55 8.43 8.17 3k9mA1 GLY 229 HA2 0.17 0.20 0.28 -0.51 4.01 4.16 3k9mA1 GLY 229 HA3 -0.08 0.13 0.70 -0.51 4.01 4.25 3k9mA1 PHE 230 H 0.51 0.49 -0.31 -0.55 8.34 8.48 3k9mA1 PHE 230 HA 0.21 -0.02 0.80 -0.75 4.62 4.86 3k9mA1 PHE 230 HB2 0.08 0.00 -0.01 -0.04 3.15 3.18 3k9mA1 PHE 230 HB3 0.01 0.11 0.14 -0.04 3.06 3.28 3k9mA1 PHE 230 HD2 0.03 0.09 -0.23 -0.04 7.28 7.13 3k9mA1 PHE 230 HE2 0.03 0.07 -0.05 -0.04 7.38 7.39 3k9mA1 PHE 230 HZ 0.02 0.09 -0.17 -0.04 7.32 7.21 3k9mA1 PHE 231 H 0.08 0.62 0.34 -0.55 8.34 8.83 3k9mA1 PHE 231 HA 0.11 0.17 0.50 -0.75 4.62 4.64 3k9mA1 PHE 231 HB2 -1.25 -0.04 0.08 -0.04 3.15 1.90 3k9mA1 PHE 231 HB3 -0.07 0.05 -0.19 -0.04 3.06 2.82 3k9mA1 PHE 231 HD2 0.08 0.06 -0.38 -0.04 7.28 7.00 3k9mA1 PHE 231 HE2 -0.05 -0.05 -0.27 -0.04 7.38 6.98 3k9mA1 PHE 231 HZ -0.41 -0.04 -0.24 -0.04 7.32 6.59 3k9mA1 LYS 232 H 0.12 0.29 0.17 -0.55 8.42 8.46 3k9mA1 LYS 232 HA 0.04 0.37 0.87 -0.75 4.32 4.86 3k9mA1 LYS 232 HB2 0.04 0.21 0.20 -0.04 1.87 2.29 3k9mA1 LYS 232 HB3 -0.20 -0.05 -0.06 -0.04 1.79 1.44 3k9mA1 LYS 232 HG2 -0.19 0.05 -0.24 -0.04 1.46 1.04 3k9mA1 LYS 232 HG3 -0.03 -0.02 -0.29 -0.04 1.46 1.08 3k9mA1 LYS 232 HD2 -0.38 -0.01 -0.25 -0.04 1.69 1.01 3k9mA1 LYS 232 HD3 -1.76 -0.04 -0.25 -0.04 1.68 -0.41 3k9mA1 LYS 232 HE2 -0.39 -0.02 -0.17 -0.04 2.99 2.36 3k9mA1 LYS 232 HE3 -0.34 0.01 -0.19 -0.04 2.99 2.43 3k9mA1 ILE 233 H 0.30 0.38 0.26 -0.55 8.25 8.63 3k9mA1 ILE 233 HA 0.46 0.17 0.94 -0.75 4.18 4.99 3k9mA1 ILE 233 HB 0.70 -0.01 -0.14 -0.04 1.89 2.40 3k9mA1 ILE 233 HG12 0.43 0.16 -0.03 -0.04 1.49 2.01 3k9mA1 ILE 233 HG13 0.63 -0.06 0.02 -0.04 1.21 1.77 3k9mA1 ILE 233 HG23 0.26 0.02 -0.10 -0.04 0.93 1.07 3k9mA1 ILE 233 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.82 3k9mA1 LEU 234 H 0.28 0.33 0.18 -0.55 8.37 8.61 3k9mA1 LEU 234 HA 0.10 0.13 0.49 -0.75 4.35 4.32 3k9mA1 LEU 234 HB2 -0.10 0.15 0.19 -0.04 1.64 1.84 3k9mA1 LEU 234 HB3 -0.09 -0.15 0.20 -0.04 1.64 1.56 3k9mA1 LEU 234 HG -0.03 -0.12 -0.18 -0.04 1.64 1.28 3k9mA1 LEU 234 HD13 -0.05 0.06 0.07 -0.04 0.93 0.96 3k9mA1 LEU 234 HD23 -0.43 -0.02 0.02 -0.04 0.89 0.42 3k9mA1 ARG 235 H -0.02 0.85 0.52 -0.55 8.46 9.26 3k9mA1 ARG 235 HA 0.14 -0.04 0.83 -0.75 4.34 4.52 3k9mA1 ARG 235 HB2 -1.60 -0.02 -0.23 -0.04 1.90 0.01 3k9mA1 ARG 235 HB3 -0.47 0.11 -0.30 -0.04 1.80 1.09 3k9mA1 ARG 235 HG2 -0.50 -0.00 -0.53 -0.04 1.67 0.60 3k9mA1 ARG 235 HG3 -1.33 -0.09 -0.13 -0.04 1.67 0.08 3k9mA1 ARG 235 HD2 -1.76 0.03 -0.08 -0.04 3.22 1.37 3k9mA1 ARG 235 HD3 -0.71 0.08 -0.19 -0.04 3.22 2.35 3k9mA1 GLY 236 H 0.18 0.00 0.04 -0.55 8.43 8.11 3k9mA1 GLY 236 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 3k9mA1 GLY 236 HA3 -0.02 0.28 0.81 -0.51 4.01 4.57 3k9mA1 GLN 237 H 0.11 0.09 -0.04 -0.55 8.47 8.08 3k9mA1 GLN 237 HA 0.08 0.30 0.76 -0.75 4.36 4.74 3k9mA1 GLN 237 HB2 0.13 -0.07 -0.02 -0.04 2.15 2.14 3k9mA1 GLN 237 HB3 0.09 0.07 0.06 -0.04 2.02 2.20 3k9mA1 GLN 237 HG2 0.03 0.08 -0.09 -0.04 2.40 2.38 3k9mA1 GLN 237 HG3 0.03 -0.06 -0.15 -0.04 2.39 2.17 3k9mA1 GLN 237 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 3k9mA1 GLN 237 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.63 3k9mA1 ASP 238 H 0.20 0.01 -0.04 -0.55 8.40 8.03 3k9mA1 ASP 238 HA 0.17 -0.04 0.24 -0.75 4.63 4.25 3k9mA1 ASP 238 HB2 0.10 0.06 -0.09 -0.04 2.71 2.75 3k9mA1 ASP 238 HB3 0.10 0.30 0.45 -0.04 2.70 3.51 3k9mA1 HIS 239 H 0.30 0.06 -0.00 -0.55 8.41 8.22 3k9mA1 HIS 239 HA 0.13 0.11 0.28 -0.75 4.63 4.40 3k9mA1 HIS 239 HB2 0.11 -0.03 0.05 -0.04 3.26 3.35 3k9mA1 HIS 239 HB3 0.16 0.16 0.18 -0.04 3.20 3.67 3k9mA1 HIS 239 HD2 0.17 0.02 0.04 -0.04 6.97 7.15 3k9mA1 HIS 239 HE1 0.02 0.31 0.09 -0.04 7.75 8.12 3k9mA1 CYS 240 H 0.01 0.22 0.26 -0.55 8.50 8.44 3k9mA1 CYS 240 HA 0.07 0.08 0.39 -0.75 4.58 4.36 3k9mA1 CYS 240 HB2 0.22 0.19 0.34 -0.04 2.97 3.68 3k9mA1 CYS 240 HB3 0.25 -0.07 0.32 -0.04 2.97 3.44 3k9mA1 GLY 241 H 0.11 0.58 -0.19 -0.55 8.43 8.39 3k9mA1 GLY 241 HA2 0.09 0.03 0.35 -0.51 4.01 3.97 3k9mA1 GLY 241 HA3 0.09 0.18 0.65 -0.51 4.01 4.42 3k9mA1 ILE 242 H 0.14 0.13 -0.40 -0.55 8.25 7.56 3k9mA1 ILE 242 HA 0.08 0.33 0.19 -0.75 4.18 4.03 3k9mA1 ILE 242 HB 0.07 0.09 -0.09 -0.04 1.89 1.92 3k9mA1 ILE 242 HG12 -0.13 -0.00 0.01 -0.04 1.49 1.33 3k9mA1 ILE 242 HG13 -0.06 -0.01 -0.21 -0.04 1.21 0.89 3k9mA1 ILE 242 HG23 0.23 -0.02 -0.13 -0.04 0.93 0.96 3k9mA1 ILE 242 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.71 3k9mA1 GLU 243 H 0.06 -0.04 -0.40 -0.55 8.60 7.68 3k9mA1 GLU 243 HA -0.09 0.27 0.82 -0.75 4.29 4.53 3k9mA1 GLU 243 HB2 0.07 0.05 -0.06 -0.04 2.09 2.11 3k9mA1 GLU 243 HB3 0.06 0.07 0.00 -0.04 1.99 2.08 3k9mA1 GLU 243 HG2 0.14 0.07 -0.48 -0.04 2.34 2.03 3k9mA1 GLU 243 HG3 0.15 -0.17 -0.01 -0.04 2.34 2.28 3k9mA1 SER 244 H 0.04 0.07 -0.14 -0.55 8.46 7.89 3k9mA1 SER 244 HA 0.02 0.07 0.25 -0.75 4.49 4.09 3k9mA1 SER 244 HB2 0.03 0.04 0.13 -0.04 3.95 4.11 3k9mA1 SER 244 HB3 0.05 -0.09 0.12 -0.04 3.93 3.96 3k9mA1 GLU 245 H 0.00 0.07 -0.44 -0.55 8.60 7.69 3k9mA1 GLU 245 HA 0.01 0.26 0.90 -0.75 4.29 4.71 3k9mA1 GLU 245 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 3k9mA1 GLU 245 HB3 0.04 -0.05 0.15 -0.04 1.99 2.09 3k9mA1 GLU 245 HG2 0.03 0.02 -0.35 -0.04 2.34 2.00 3k9mA1 GLU 245 HG3 0.04 0.06 -0.08 -0.04 2.34 2.32 3k9mA1 VAL 246 H -0.04 0.26 -0.18 -0.55 8.24 7.73 3k9mA1 VAL 246 HA -0.08 0.29 0.62 -0.75 4.13 4.20 3k9mA1 VAL 246 HB -0.09 -0.07 0.05 -0.04 2.12 1.98 3k9mA1 VAL 246 HG13 -0.14 0.01 -0.09 -0.04 0.97 0.71 3k9mA1 VAL 246 HG23 -0.16 -0.01 -0.00 -0.04 0.95 0.74 3k9mA1 VAL 247 H -0.16 0.76 0.44 -0.55 8.24 8.73 3k9mA1 VAL 247 HA -0.30 0.16 1.05 -0.75 4.13 4.29 3k9mA1 VAL 247 HB -0.45 0.07 0.00 -0.04 2.12 1.71 3k9mA1 VAL 247 HG13 -0.05 -0.00 -0.29 -0.04 0.97 0.59 3k9mA1 VAL 247 HG23 -0.22 -0.03 -0.17 -0.04 0.95 0.49 3k9mA1 ALA 248 H -0.82 0.57 0.30 -0.55 8.40 7.92 3k9mA1 ALA 248 HA -1.98 0.12 0.71 -0.75 4.34 2.44 3k9mA1 ALA 248 HB3 -0.39 0.02 0.01 -0.04 1.41 1.01 3k9mA1 GLY 249 H -0.41 0.46 0.22 -0.55 8.43 8.15 3k9mA1 GLY 249 HA2 -0.23 -0.03 0.34 -0.51 4.01 3.57 3k9mA1 GLY 249 HA3 0.57 0.10 0.45 -0.51 4.01 4.62 3k9mA1 ILE 250 H 0.30 0.26 0.21 -0.55 8.25 8.47 3k9mA1 ILE 250 HA 0.20 0.30 0.89 -0.75 4.18 4.81 3k9mA1 ILE 250 HB 0.29 -0.15 0.10 -0.04 1.89 2.10 3k9mA1 ILE 250 HG12 0.09 0.15 0.04 -0.04 1.49 1.73 3k9mA1 ILE 250 HG13 0.28 -0.06 -0.20 -0.04 1.21 1.19 3k9mA1 ILE 250 HG23 0.04 0.01 -0.11 -0.04 0.93 0.84 3k9mA1 ILE 250 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.98 3k9mA1 PRO 251 HA 0.10 0.06 0.49 -0.51 4.44 4.58 3k9mA1 PRO 251 HB2 0.08 -0.05 0.01 -0.04 2.28 2.27 3k9mA1 PRO 251 HB3 0.35 0.05 0.07 -0.04 2.02 2.44 3k9mA1 PRO 251 HG2 0.10 0.19 -0.07 -0.04 2.03 2.21 3k9mA1 PRO 251 HG3 0.37 0.01 -0.08 -0.04 2.03 2.29 3k9mA1 PRO 251 HD2 -0.95 0.14 0.22 -0.04 3.68 3.05 3k9mA1 PRO 251 HD3 0.03 0.22 0.32 -0.04 3.65 4.17 3k9mA1 ARG 252 H -0.12 0.74 0.24 -0.55 8.46 8.76 3k9mA1 ARG 252 HA -0.07 0.10 0.53 -0.75 4.34 4.15 3k9mA1 ARG 252 HB2 -0.12 0.04 -0.61 -0.04 1.90 1.17 3k9mA1 ARG 252 HB3 -0.05 -0.03 -0.20 -0.04 1.80 1.47 3k9mA1 ARG 252 HG2 -0.07 -0.11 -0.04 -0.04 1.67 1.41 3k9mA1 ARG 252 HG3 -0.03 0.03 -0.06 -0.04 1.67 1.56 3k9mA1 ARG 252 HD2 -0.11 -0.05 -0.13 -0.04 3.22 2.88 3k9mA1 ARG 252 HD3 -0.15 -0.04 -0.09 -0.04 3.22 2.90 3k9mA1 THR 253 H -0.08 0.14 0.05 -0.55 8.28 7.85 3k9mA1 THR 253 HA -0.05 -0.02 0.38 -0.75 4.39 3.95 3k9mA1 THR 253 HB 0.03 0.34 0.41 -0.04 4.32 5.06 3k9mA1 THR 253 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 3k9mA1 ASP 254 H 0.01 0.25 -0.68 -0.55 8.40 7.43 3k9mA1 ASP 254 HA -0.01 0.17 0.66 -0.75 4.63 4.69 3k9mA1 ASP 254 HB2 0.05 -0.04 -0.10 -0.04 2.71 2.58 3k9mA1 ASP 254 HB3 0.05 0.32 -0.01 -0.04 2.70 3.02