============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 16 0.840 14.564 -13.148 -1.847 -99.200 -91.000 PHE 17 1.000 11.268 -13.655 3.727 -99.200 -91.000 TYR 24 0.840 9.602 -15.245 19.303 -99.200 -91.000 PHE 27 1.000 6.185 -6.242 16.248 -99.200 -91.000 TYR 32 0.840 2.965 -1.921 16.507 -99.200 -91.000 TYR 40 0.840 4.428 -10.329 19.648 -99.200 -91.000 PHE 43 1.000 1.643 -14.547 13.919 -99.200 -91.000 PHE 60 1.000 -4.578 -4.720 5.003 -99.200 -91.000 TRP 62 1.040 -3.717 -10.556 3.225 -99.200 -91.000 TRP6 62 1.020 -4.581 -9.215 1.475 -99.200 -91.000 PHE 63 1.000 4.314 -11.266 5.684 -99.200 -91.000 PHE 66 1.000 -0.074 -23.944 5.179 -99.200 -91.000 TRP 75 1.040 -3.095 -17.960 13.944 -99.200 -91.000 TRP6 75 1.020 -3.616 -16.296 15.544 -99.200 -91.000 TYR 76 0.840 -5.968 -14.788 7.383 -99.200 -91.000 TRP 78 1.040 -5.129 -8.050 9.266 -99.200 -91.000 TRP6 78 1.020 -7.127 -6.876 9.759 -99.200 -91.000 PHE 81 1.000 4.908 -1.444 2.849 -99.200 -91.000 TRP 87 1.040 7.597 -5.211 4.892 -99.200 -91.000 TRP6 87 1.020 7.759 -6.899 6.550 -99.200 -91.000 PHE 90 1.000 19.860 -3.713 4.807 -99.200 -91.000 TYR 94 0.840 16.498 5.344 11.984 -99.200 -91.000 PHE 101 1.000 10.017 -15.743 7.344 -99.200 -91.000 TYR 108 0.840 16.210 -8.407 9.396 -99.200 -91.000 PHE 109 1.000 7.348 -1.857 8.640 -99.200 -91.000 PHE 115 1.000 4.024 9.124 10.939 -99.200 -91.000 PHE 118 1.000 4.377 -5.201 11.223 -99.200 -91.000 PHE 120 1.000 1.414 -10.061 14.545 -99.200 -91.000 PHE 138 1.000 -7.900 4.229 -8.374 -99.200 -91.000 TYR 152 0.840 -18.304 10.310 -4.122 -99.200 -91.000 TYR 173 0.840 4.789 8.190 -5.974 -99.200 -91.000 TYR 180 0.840 2.525 18.009 -15.726 -99.200 -91.000 HIS 187 0.900 -7.366 23.894 -6.100 -99.200 -91.000 TRP 202 1.040 -9.865 3.125 -16.810 -99.200 -91.000 TRP6 202 1.020 -8.968 2.291 -14.779 -99.200 -91.000 TYR 203 0.840 -3.559 6.181 -21.720 -99.200 -91.000 TRP 204 1.040 -3.112 10.515 -19.093 -99.200 -91.000 TRP6 204 1.020 -0.912 10.193 -19.917 -99.200 -91.000 TYR 207 0.840 1.970 6.410 -19.345 -99.200 -91.000 TYR 213 0.840 4.171 -4.154 -10.315 -99.200 -91.000 HIS 217 0.900 16.461 4.202 -10.011 -99.200 -91.000 TYR 220 0.840 8.631 8.184 -1.839 -99.200 -91.000 TYR 236 0.840 -0.346 -6.309 -11.018 -99.200 -91.000 HIS 237 0.900 -3.823 -0.909 -14.676 -99.200 -91.000 HIS 241 0.900 1.473 -1.852 -24.359 -99.200 -91.000 PHE 247 1.000 6.268 7.827 -11.331 -99.200 -91.000 PHE 249 1.000 8.955 11.483 -7.650 -99.200 -91.000 TYR 252 0.840 5.896 13.936 -4.416 -99.200 -91.000 TYR 279 0.840 4.971 19.230 -4.232 -99.200 -91.000 TRP 280 1.040 -1.872 22.936 -8.309 -99.200 -91.000 TRP6 280 1.020 -3.409 24.188 -9.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a45A1 PRO 2 HA 0.08 -0.19 0.22 -0.51 4.44 4.03 3a45A1 PRO 2 HB2 0.15 -0.05 -0.06 -0.04 2.28 2.28 3a45A1 PRO 2 HB3 0.27 -0.10 -0.02 -0.04 2.02 2.12 3a45A1 PRO 2 HG2 0.56 0.20 0.08 -0.04 2.03 2.82 3a45A1 PRO 2 HG3 0.38 0.17 0.09 -0.04 2.03 2.64 3a45A1 PRO 2 HD2 0.26 0.23 0.08 -0.04 3.68 4.21 3a45A1 PRO 2 HD3 0.29 0.15 0.04 -0.04 3.65 4.09 3a45A1 GLU 3 H 0.00 0.02 0.09 -0.55 8.60 8.17 3a45A1 GLU 3 HA -0.11 0.27 0.85 -0.75 4.29 4.55 3a45A1 GLU 3 HB2 -0.30 -0.01 0.11 -0.04 2.09 1.86 3a45A1 GLU 3 HB3 -0.24 0.09 0.23 -0.04 1.99 2.03 3a45A1 GLU 3 HG2 -0.22 0.21 -0.33 -0.04 2.34 1.96 3a45A1 GLU 3 HG3 -0.24 0.02 -0.07 -0.04 2.34 2.01 3a45A1 GLY 4 H -0.10 0.82 0.30 -0.55 8.43 8.90 3a45A1 GLY 4 HA2 -0.07 0.12 0.22 -0.51 4.01 3.77 3a45A1 GLY 4 HA3 -0.05 0.01 0.40 -0.51 4.01 3.86 3a45A1 PRO 5 HA 0.07 0.09 0.47 -0.51 4.44 4.56 3a45A1 PRO 5 HB2 0.13 0.15 -0.24 -0.04 2.28 2.28 3a45A1 PRO 5 HB3 0.11 0.17 0.09 -0.04 2.02 2.35 3a45A1 PRO 5 HG2 0.03 -0.10 -0.04 -0.04 2.03 1.88 3a45A1 PRO 5 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 3a45A1 PRO 5 HD2 -0.10 -0.03 -0.07 -0.04 3.68 3.44 3a45A1 PRO 5 HD3 -0.04 0.15 0.08 -0.04 3.65 3.80 3a45A1 GLU 6 H 0.06 0.08 -0.20 -0.55 8.60 7.99 3a45A1 GLU 6 HA 0.16 0.13 0.39 -0.75 4.29 4.22 3a45A1 GLU 6 HB2 0.11 -0.08 0.12 -0.04 2.09 2.20 3a45A1 GLU 6 HB3 0.25 0.10 -0.09 -0.04 1.99 2.21 3a45A1 GLU 6 HG2 0.28 0.02 -0.12 -0.04 2.34 2.48 3a45A1 GLU 6 HG3 0.19 0.08 -0.05 -0.04 2.34 2.53 3a45A1 VAL 7 H -0.06 0.44 -0.20 -0.55 8.24 7.87 3a45A1 VAL 7 HA -0.15 0.03 0.37 -0.75 4.13 3.63 3a45A1 VAL 7 HB -0.17 0.19 0.07 -0.04 2.12 2.17 3a45A1 VAL 7 HG13 -0.28 -0.02 -0.35 -0.04 0.97 0.28 3a45A1 VAL 7 HG23 -0.61 0.01 -0.08 -0.04 0.95 0.23 3a45A1 ALA 8 H -0.02 0.49 -0.06 -0.55 8.40 8.26 3a45A1 ALA 8 HA -0.04 0.01 0.37 -0.75 4.34 3.92 3a45A1 ALA 8 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 3a45A1 LEU 9 H 0.22 0.62 -0.07 -0.55 8.37 8.59 3a45A1 LEU 9 HA 0.25 0.05 0.46 -0.75 4.35 4.35 3a45A1 LEU 9 HB2 0.16 0.08 0.17 -0.04 1.64 2.01 3a45A1 LEU 9 HB3 0.15 -0.04 0.13 -0.04 1.64 1.84 3a45A1 LEU 9 HG 0.07 -0.10 -0.10 -0.04 1.64 1.47 3a45A1 LEU 9 HD13 -0.10 0.02 0.12 -0.04 0.93 0.93 3a45A1 LEU 9 HD23 -0.03 0.04 0.04 -0.04 0.89 0.91 3a45A1 THR 10 H 0.18 0.48 -0.30 -0.55 8.28 8.09 3a45A1 THR 10 HA 0.17 0.02 0.45 -0.75 4.39 4.28 3a45A1 THR 10 HB 0.41 0.12 0.15 -0.04 4.32 4.96 3a45A1 THR 10 HG23 0.24 -0.04 -0.10 -0.04 1.22 1.28 3a45A1 ALA 11 H 0.04 0.59 -0.14 -0.55 8.40 8.35 3a45A1 ALA 11 HA -0.20 -0.05 0.33 -0.75 4.34 3.67 3a45A1 ALA 11 HB3 -0.17 0.07 -0.01 -0.04 1.41 1.26 3a45A1 ASP 12 H 0.03 0.61 -0.11 -0.55 8.40 8.38 3a45A1 ASP 12 HA -0.01 -0.03 0.36 -0.75 4.63 4.19 3a45A1 ASP 12 HB2 0.08 0.21 0.18 -0.04 2.71 3.15 3a45A1 ASP 12 HB3 0.04 -0.01 -0.00 -0.04 2.70 2.69 3a45A1 ILE 13 H 0.06 0.50 -0.22 -0.55 8.25 8.04 3a45A1 ILE 13 HA 0.08 0.05 0.47 -0.75 4.18 4.03 3a45A1 ILE 13 HB 0.12 0.07 0.17 -0.04 1.89 2.21 3a45A1 ILE 13 HG12 0.10 0.03 -0.04 -0.04 1.49 1.53 3a45A1 ILE 13 HG13 0.08 0.22 0.09 -0.04 1.21 1.56 3a45A1 ILE 13 HG23 0.21 -0.03 -0.12 -0.04 0.93 0.94 3a45A1 ILE 13 HD13 0.12 -0.05 -0.08 -0.04 0.88 0.82 3a45A1 LEU 14 H 0.02 0.73 -0.05 -0.55 8.37 8.51 3a45A1 LEU 14 HA 0.24 -0.04 0.36 -0.75 4.35 4.15 3a45A1 LEU 14 HB2 -0.19 0.19 0.21 -0.04 1.64 1.81 3a45A1 LEU 14 HB3 -0.25 -0.06 -0.05 -0.04 1.64 1.24 3a45A1 LEU 14 HG -0.21 -0.05 -0.05 -0.04 1.64 1.28 3a45A1 LEU 14 HD13 0.17 -0.01 -0.05 -0.04 0.93 1.00 3a45A1 LEU 14 HD23 -0.94 -0.01 -0.15 -0.04 0.89 -0.25 3a45A1 GLU 15 H -0.06 0.77 -0.11 -0.55 8.60 8.65 3a45A1 GLU 15 HA -0.03 -0.09 0.42 -0.75 4.29 3.84 3a45A1 GLU 15 HB2 -0.07 0.15 0.15 -0.04 2.09 2.28 3a45A1 GLU 15 HB3 -0.05 -0.00 -0.02 -0.04 1.99 1.87 3a45A1 GLU 15 HG2 -0.09 -0.12 0.02 -0.04 2.34 2.11 3a45A1 GLU 15 HG3 -0.16 0.20 0.10 -0.04 2.34 2.44 3a45A1 LYS 16 H -0.05 0.51 -0.13 -0.55 8.42 8.19 3a45A1 LYS 16 HA -0.15 -0.02 0.39 -0.75 4.32 3.78 3a45A1 LYS 16 HB2 -0.13 -0.02 0.16 -0.04 1.87 1.84 3a45A1 LYS 16 HB3 -0.11 0.16 0.24 -0.04 1.79 2.04 3a45A1 LYS 16 HG2 -0.86 0.01 -0.31 -0.04 1.46 0.25 3a45A1 LYS 16 HG3 -0.32 -0.06 0.05 -0.04 1.46 1.09 3a45A1 LYS 16 HD2 -0.15 -0.03 0.04 -0.04 1.69 1.51 3a45A1 LYS 16 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.43 3a45A1 LYS 16 HE2 -0.63 -0.05 -0.01 -0.04 2.99 2.26 3a45A1 LYS 16 HE3 -0.26 -0.05 0.03 -0.04 2.99 2.68 3a45A1 TYR 17 H -0.07 0.36 -0.21 -0.55 8.29 7.82 3a45A1 TYR 17 HA -0.33 0.17 0.85 -0.75 4.56 4.50 3a45A1 TYR 17 HB2 -0.82 0.03 0.08 -0.04 3.06 2.31 3a45A1 TYR 17 HB3 -1.19 -0.05 0.01 -0.04 2.98 1.70 3a45A1 TYR 17 HD2 -0.20 0.11 0.03 -0.04 7.15 7.05 3a45A1 TYR 17 HE2 -0.05 -0.02 0.00 -0.04 6.85 6.74 3a45A1 PHE 18 H -0.08 0.58 0.04 -0.55 8.34 8.33 3a45A1 PHE 18 HA -0.14 0.25 1.06 -0.75 4.62 5.04 3a45A1 PHE 18 HB2 0.01 0.07 -0.02 -0.04 3.15 3.17 3a45A1 PHE 18 HB3 -0.13 -0.12 0.02 -0.04 3.06 2.79 3a45A1 PHE 18 HD2 -0.66 0.03 -0.06 -0.04 7.28 6.55 3a45A1 PHE 18 HE2 -0.20 -0.08 -0.16 -0.04 7.38 6.90 3a45A1 PHE 18 HZ -0.06 0.28 -0.09 -0.04 7.32 7.40 3a45A1 LYS 19 H 0.02 0.53 0.06 -0.55 8.42 8.48 3a45A1 LYS 19 HA 0.12 -0.09 0.32 -0.75 4.32 3.92 3a45A1 LYS 19 HB2 0.00 -0.10 0.16 -0.04 1.87 1.89 3a45A1 LYS 19 HB3 0.00 0.09 0.11 -0.04 1.79 1.95 3a45A1 LYS 19 HG2 0.06 0.06 -0.17 -0.04 1.46 1.37 3a45A1 LYS 19 HG3 0.04 -0.10 -0.27 -0.04 1.46 1.09 3a45A1 LYS 19 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.55 3a45A1 LYS 19 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 3a45A1 LYS 19 HE2 0.01 -0.04 0.09 -0.04 2.99 3.01 3a45A1 LYS 19 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89 3a45A1 GLY 20 H 0.15 0.78 0.41 -0.55 8.43 9.22 3a45A1 GLY 20 HA2 0.15 -0.03 0.40 -0.51 4.01 4.03 3a45A1 GLY 20 HA3 0.09 0.07 0.59 -0.51 4.01 4.25 3a45A1 LYS 21 H 0.18 0.52 -0.16 -0.55 8.42 8.40 3a45A1 LYS 21 HA 0.13 0.13 0.76 -0.75 4.32 4.57 3a45A1 LYS 21 HB2 0.28 0.06 0.07 -0.04 1.87 2.23 3a45A1 LYS 21 HB3 0.26 -0.09 0.07 -0.04 1.79 1.99 3a45A1 LYS 21 HG2 0.05 0.07 -0.30 -0.04 1.46 1.23 3a45A1 LYS 21 HG3 0.01 0.10 0.06 -0.04 1.46 1.59 3a45A1 LYS 21 HD2 0.08 -0.09 0.00 -0.04 1.69 1.64 3a45A1 LYS 21 HD3 0.07 0.03 -0.32 -0.04 1.68 1.42 3a45A1 LYS 21 HE2 -0.02 0.04 0.00 -0.04 2.99 2.98 3a45A1 LYS 21 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 3a45A1 THR 22 H 0.17 0.13 0.18 -0.55 8.28 8.20 3a45A1 THR 22 HA 0.04 0.22 0.86 -0.75 4.39 4.75 3a45A1 THR 22 HB 0.05 -0.13 0.18 -0.04 4.32 4.39 3a45A1 THR 22 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.90 3a45A1 LEU 23 H -0.06 0.68 0.39 -0.55 8.37 8.83 3a45A1 LEU 23 HA -0.69 0.06 0.59 -0.75 4.35 3.55 3a45A1 LEU 23 HB2 -0.35 -0.00 0.02 -0.04 1.64 1.26 3a45A1 LEU 23 HB3 -0.21 0.02 0.14 -0.04 1.64 1.54 3a45A1 LEU 23 HG -0.34 -0.01 -0.31 -0.04 1.64 0.93 3a45A1 LEU 23 HD13 -0.98 0.04 -0.11 -0.04 0.93 -0.17 3a45A1 LEU 23 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 3a45A1 GLU 24 H -0.26 0.84 0.51 -0.55 8.60 9.15 3a45A1 GLU 24 HA -0.14 0.15 1.04 -0.75 4.29 4.59 3a45A1 GLU 24 HB2 -0.05 0.06 -0.00 -0.04 2.09 2.06 3a45A1 GLU 24 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.89 3a45A1 GLU 24 HG2 -0.06 0.00 -0.26 -0.04 2.34 1.99 3a45A1 GLU 24 HG3 -0.03 0.04 -0.19 -0.04 2.34 2.12 3a45A1 TYR 25 H -0.16 0.33 0.32 -0.55 8.29 8.23 3a45A1 TYR 25 HA -0.22 0.14 0.56 -0.75 4.56 4.29 3a45A1 TYR 25 HB2 -0.13 0.04 -0.47 -0.04 3.06 2.46 3a45A1 TYR 25 HB3 -0.12 -0.06 -0.12 -0.04 2.98 2.64 3a45A1 TYR 25 HD2 -0.11 0.10 -0.04 -0.04 7.15 7.05 3a45A1 TYR 25 HE2 -0.06 -0.00 -0.01 -0.04 6.85 6.74 3a45A1 ILE 26 H -0.73 0.31 0.16 -0.55 8.25 7.44 3a45A1 ILE 26 HA -0.17 0.33 0.88 -0.75 4.18 4.46 3a45A1 ILE 26 HB -0.10 -0.02 -0.00 -0.04 1.89 1.72 3a45A1 ILE 26 HG12 -0.18 0.05 -0.02 -0.04 1.49 1.30 3a45A1 ILE 26 HG13 -0.12 -0.05 -0.54 -0.04 1.21 0.45 3a45A1 ILE 26 HG23 -0.41 -0.02 -0.26 -0.04 0.93 0.21 3a45A1 ILE 26 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.71 3a45A1 ASP 27 H -0.18 0.47 0.28 -0.55 8.40 8.43 3a45A1 ASP 27 HA 0.06 0.22 0.96 -0.75 4.63 5.11 3a45A1 ASP 27 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 3a45A1 ASP 27 HB3 0.05 0.05 -0.07 -0.04 2.70 2.69 3a45A1 PHE 28 H 0.10 0.29 0.04 -0.55 8.34 8.21 3a45A1 PHE 28 HA -0.05 0.37 0.99 -0.75 4.62 5.17 3a45A1 PHE 28 HB2 -0.16 0.11 0.02 -0.04 3.15 3.08 3a45A1 PHE 28 HB3 -0.01 -0.06 -0.23 -0.04 3.06 2.72 3a45A1 PHE 28 HD2 -0.25 0.02 -0.15 -0.04 7.28 6.86 3a45A1 PHE 28 HE2 -0.38 -0.01 -0.15 -0.04 7.38 6.79 3a45A1 PHE 28 HZ -0.57 -0.02 -0.13 -0.04 7.32 6.55 3a45A1 ILE 29 H 0.01 0.36 0.00 -0.55 8.25 8.08 3a45A1 ILE 29 HA 0.05 0.16 0.65 -0.75 4.18 4.28 3a45A1 ILE 29 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 3a45A1 ILE 29 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 3a45A1 ILE 29 HG13 0.02 0.09 -0.23 -0.04 1.21 1.05 3a45A1 ILE 29 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.75 3a45A1 ILE 29 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.67 3a45A1 SER 30 H 0.09 0.34 0.05 -0.55 8.46 8.39 3a45A1 SER 30 HA 0.04 0.10 0.43 -0.75 4.49 4.30 3a45A1 SER 30 HB2 0.03 -0.10 0.15 -0.04 3.95 4.00 3a45A1 SER 30 HB3 0.03 0.14 -0.18 -0.04 3.93 3.88 3a45A1 GLY 31 H 0.01 0.13 0.13 -0.55 8.43 8.15 3a45A1 GLY 31 HA2 -0.03 0.10 0.36 -0.51 4.01 3.92 3a45A1 GLY 31 HA3 0.02 0.13 0.59 -0.51 4.01 4.23 3a45A1 ARG 32 H -0.13 0.19 0.18 -0.55 8.46 8.15 3a45A1 ARG 32 HA -0.15 0.05 0.36 -0.75 4.34 3.84 3a45A1 ARG 32 HB2 -0.34 0.02 0.12 -0.04 1.90 1.67 3a45A1 ARG 32 HB3 -0.23 0.05 0.21 -0.04 1.80 1.79 3a45A1 ARG 32 HG2 -0.55 -0.13 0.07 -0.04 1.67 1.01 3a45A1 ARG 32 HG3 -1.92 0.03 -0.19 -0.04 1.67 -0.45 3a45A1 ARG 32 HD2 -0.18 0.21 0.09 -0.04 3.22 3.30 3a45A1 ARG 32 HD3 -0.34 0.09 0.03 -0.04 3.22 2.96 3a45A1 TYR 33 H -0.11 0.09 -0.32 -0.55 8.29 7.39 3a45A1 TYR 33 HA -0.18 0.52 0.77 -0.75 4.56 4.92 3a45A1 TYR 33 HB2 -0.35 -0.00 -0.06 -0.04 3.06 2.60 3a45A1 TYR 33 HB3 -0.90 -0.04 0.05 -0.04 2.98 2.06 3a45A1 TYR 33 HD2 -0.05 0.16 -0.11 -0.04 7.15 7.11 3a45A1 TYR 33 HE2 0.13 0.01 -0.06 -0.04 6.85 6.88 3a45A1 SER 34 H 0.02 0.38 -0.50 -0.55 8.46 7.82 3a45A1 SER 34 HA 0.08 0.22 0.14 -0.75 4.49 4.18 3a45A1 SER 34 HB2 0.04 -0.24 -0.30 -0.04 3.95 3.40 3a45A1 SER 34 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 3a45A1 LYS 35 H -0.01 0.05 -0.28 -0.55 8.42 7.62 3a45A1 LYS 35 HA -0.00 0.20 0.80 -0.75 4.32 4.56 3a45A1 LYS 35 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 3a45A1 LYS 35 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.67 3a45A1 LYS 35 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 3a45A1 LYS 35 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 3a45A1 LYS 35 HD2 0.01 0.04 -0.59 -0.04 1.69 1.11 3a45A1 LYS 35 HD3 -0.00 -0.03 -0.13 -0.04 1.68 1.49 3a45A1 LYS 35 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 3a45A1 LYS 35 HE3 0.01 0.01 -0.09 -0.04 2.99 2.89 3a45A1 SER 36 H -0.02 0.13 -0.07 -0.55 8.46 7.96 3a45A1 SER 36 HA -0.01 0.09 0.85 -0.75 4.49 4.67 3a45A1 SER 36 HB2 0.00 0.06 0.20 -0.04 3.95 4.17 3a45A1 SER 36 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 3a45A1 GLU 37 H -0.07 0.10 0.05 -0.55 8.60 8.13 3a45A1 GLU 37 HA -0.39 0.19 0.37 -0.75 4.29 3.71 3a45A1 GLU 37 HB2 -0.06 -0.10 -0.01 -0.04 2.09 1.87 3a45A1 GLU 37 HB3 -0.76 -0.01 0.09 -0.04 1.99 1.27 3a45A1 GLU 37 HG2 -0.06 -0.00 0.10 -0.04 2.34 2.34 3a45A1 GLU 37 HG3 0.05 -0.09 0.03 -0.04 2.34 2.30 3a45A1 PRO 38 HA -0.21 0.10 0.47 -0.51 4.44 4.30 3a45A1 PRO 38 HB2 -0.05 -0.05 -0.15 -0.04 2.28 1.98 3a45A1 PRO 38 HB3 -0.56 0.25 -0.05 -0.04 2.02 1.62 3a45A1 PRO 38 HG2 -1.13 0.01 -0.05 -0.04 2.03 0.83 3a45A1 PRO 38 HG3 -2.41 0.06 0.03 -0.04 2.03 -0.34 3a45A1 PRO 38 HD2 -0.64 0.03 0.12 -0.04 3.68 3.15 3a45A1 PRO 38 HD3 -1.25 0.20 0.18 -0.04 3.65 2.74 3a45A1 GLU 39 H -0.04 0.17 0.23 -0.55 8.60 8.42 3a45A1 GLU 39 HA 0.03 0.03 0.47 -0.75 4.29 4.07 3a45A1 GLU 39 HB2 -0.01 0.06 0.18 -0.04 2.09 2.27 3a45A1 GLU 39 HB3 -0.06 -0.00 0.23 -0.04 1.99 2.11 3a45A1 GLU 39 HG2 -0.03 0.06 -0.26 -0.04 2.34 2.06 3a45A1 GLU 39 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 3a45A1 GLY 40 H 0.09 0.12 0.23 -0.55 8.43 8.32 3a45A1 GLY 40 HA2 0.16 -0.04 0.38 -0.51 4.01 4.00 3a45A1 GLY 40 HA3 0.23 0.37 0.56 -0.51 4.01 4.67 3a45A1 TYR 41 H 0.22 0.57 -0.34 -0.55 8.29 8.19 3a45A1 TYR 41 HA -0.53 0.05 0.27 -0.75 4.56 3.60 3a45A1 TYR 41 HB2 -0.04 0.08 0.02 -0.04 3.06 3.08 3a45A1 TYR 41 HB3 -0.08 -0.03 0.07 -0.04 2.98 2.90 3a45A1 TYR 41 HD2 -0.21 -0.04 -0.09 -0.04 7.15 6.77 3a45A1 TYR 41 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.69 3a45A1 ASP 42 H 0.06 0.11 -0.09 -0.55 8.40 7.94 3a45A1 ASP 42 HA -0.28 0.12 0.38 -0.75 4.63 4.10 3a45A1 ASP 42 HB2 0.01 -0.08 0.07 -0.04 2.71 2.67 3a45A1 ASP 42 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.65 3a45A1 ASP 43 H -0.02 0.04 -0.25 -0.55 8.40 7.61 3a45A1 ASP 43 HA -0.06 0.08 0.38 -0.75 4.63 4.27 3a45A1 ASP 43 HB2 0.13 -0.08 0.07 -0.04 2.71 2.79 3a45A1 ASP 43 HB3 0.29 0.10 0.02 -0.04 2.70 3.07 3a45A1 PHE 44 H -0.23 0.47 -0.24 -0.55 8.34 7.79 3a45A1 PHE 44 HA -1.63 0.01 0.29 -0.75 4.62 2.53 3a45A1 PHE 44 HB2 -0.48 -0.02 -0.02 -0.04 3.15 2.60 3a45A1 PHE 44 HB3 -0.92 0.12 0.11 -0.04 3.06 2.33 3a45A1 PHE 44 HD2 -0.70 -0.01 -0.19 -0.04 7.28 6.34 3a45A1 PHE 44 HE2 -0.10 -0.03 -0.25 -0.04 7.38 6.96 3a45A1 PHE 44 HZ -0.07 -0.01 -0.23 -0.04 7.32 6.98 3a45A1 ILE 45 H -0.64 0.62 -0.04 -0.55 8.25 7.64 3a45A1 ILE 45 HA -0.70 0.00 0.36 -0.75 4.18 3.09 3a45A1 ILE 45 HB -0.56 0.05 0.16 -0.04 1.89 1.50 3a45A1 ILE 45 HG12 -1.54 0.13 0.03 -0.04 1.49 0.07 3a45A1 ILE 45 HG13 -1.13 -0.02 0.03 -0.04 1.21 0.05 3a45A1 ILE 45 HG23 -0.30 0.00 -0.10 -0.04 0.93 0.49 3a45A1 ILE 45 HD13 -0.87 -0.01 0.02 -0.04 0.88 -0.02 3a45A1 ALA 46 H -0.36 0.44 -0.21 -0.55 8.40 7.72 3a45A1 ALA 46 HA -0.19 0.01 0.38 -0.75 4.34 3.79 3a45A1 ALA 46 HB3 -0.14 -0.00 0.10 -0.04 1.41 1.32 3a45A1 ASN 47 H -0.58 0.29 -0.56 -0.55 8.53 7.13 3a45A1 ASN 47 HA -0.23 0.09 0.71 -0.75 4.76 4.58 3a45A1 ASN 47 HB2 -1.08 0.07 0.03 -0.04 2.88 1.86 3a45A1 ASN 47 HB3 -0.47 -0.08 -0.01 -0.04 2.79 2.19 3a45A1 ASN 47 HD21 0.16 -0.15 -0.08 -0.04 7.03 6.92 3a45A1 ASN 47 HD22 -0.29 0.63 0.03 -0.04 7.74 8.07 3a45A1 LEU 48 H -0.52 0.39 -0.23 -0.55 8.37 7.46 3a45A1 LEU 48 HA -0.43 -0.04 0.38 -0.75 4.35 3.50 3a45A1 LEU 48 HB2 -0.37 0.16 0.11 -0.04 1.64 1.49 3a45A1 LEU 48 HB3 -0.31 0.02 0.01 -0.04 1.64 1.33 3a45A1 LEU 48 HG -1.06 0.14 -0.14 -0.04 1.64 0.54 3a45A1 LEU 48 HD13 -0.42 -0.06 -0.40 -0.04 0.93 0.01 3a45A1 LEU 48 HD23 -0.79 -0.01 -0.21 -0.04 0.89 -0.17 3a45A1 PRO 49 HA -0.24 0.16 0.51 -0.51 4.44 4.36 3a45A1 PRO 49 HB2 -0.11 -0.05 -0.04 -0.04 2.28 2.04 3a45A1 PRO 49 HB3 -0.11 -0.03 0.12 -0.04 2.02 1.96 3a45A1 PRO 49 HG2 -0.10 -0.03 0.05 -0.04 2.03 1.91 3a45A1 PRO 49 HG3 -0.07 -0.05 0.07 -0.04 2.03 1.94 3a45A1 PRO 49 HD2 -0.11 0.09 0.32 -0.04 3.68 3.94 3a45A1 PRO 49 HD3 -0.10 0.05 0.22 -0.04 3.65 3.78 3a45A1 LEU 50 H -0.20 0.48 0.33 -0.55 8.37 8.43 3a45A1 LEU 50 HA -0.19 0.13 0.83 -0.75 4.35 4.37 3a45A1 LEU 50 HB2 -0.17 -0.11 -0.09 -0.04 1.64 1.24 3a45A1 LEU 50 HB3 -0.12 0.04 -0.06 -0.04 1.64 1.47 3a45A1 LEU 50 HG -0.37 0.02 -0.56 -0.04 1.64 0.69 3a45A1 LEU 50 HD13 -0.33 -0.04 -0.28 -0.04 0.93 0.24 3a45A1 LEU 50 HD23 -0.08 0.05 -0.07 -0.04 0.89 0.74 3a45A1 LYS 51 H -0.45 0.49 0.36 -0.55 8.42 8.26 3a45A1 LYS 51 HA -0.07 0.24 0.88 -0.75 4.32 4.62 3a45A1 LYS 51 HB2 -1.02 -0.01 0.11 -0.04 1.87 0.91 3a45A1 LYS 51 HB3 -0.19 0.06 -0.11 -0.04 1.79 1.50 3a45A1 LYS 51 HG2 -0.06 0.03 -0.23 -0.04 1.46 1.16 3a45A1 LYS 51 HG3 -0.19 -0.06 -0.05 -0.04 1.46 1.11 3a45A1 LYS 51 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 3a45A1 LYS 51 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 3a45A1 LYS 51 HE2 0.14 -0.05 -0.07 -0.04 2.99 2.96 3a45A1 LYS 51 HE3 0.07 0.36 -0.08 -0.04 2.99 3.30 3a45A1 VAL 52 H 0.13 0.60 0.31 -0.55 8.24 8.74 3a45A1 VAL 52 HA 0.21 0.13 0.82 -0.75 4.13 4.53 3a45A1 VAL 52 HB 0.27 0.12 0.27 -0.04 2.12 2.74 3a45A1 VAL 52 HG13 0.26 -0.03 -0.16 -0.04 0.97 0.99 3a45A1 VAL 52 HG23 0.41 0.01 -0.03 -0.04 0.95 1.31 3a45A1 SER 53 H 0.26 0.68 0.46 -0.55 8.46 9.31 3a45A1 SER 53 HA 0.25 0.16 0.88 -0.75 4.49 5.02 3a45A1 SER 53 HB2 0.12 -0.02 0.04 -0.04 3.95 4.05 3a45A1 SER 53 HB3 0.47 -0.00 -0.04 -0.04 3.93 4.32 3a45A1 ASN 54 H 0.14 0.29 0.29 -0.55 8.53 8.70 3a45A1 ASN 54 HA -0.01 0.15 0.48 -0.75 4.76 4.62 3a45A1 ASN 54 HB2 0.07 -0.08 -0.12 -0.04 2.88 2.71 3a45A1 ASN 54 HB3 -0.09 -0.03 -0.09 -0.04 2.79 2.54 3a45A1 ASN 54 HD21 0.05 0.01 -0.07 -0.04 7.03 6.97 3a45A1 ASN 54 HD22 0.09 -0.10 -0.19 -0.04 7.74 7.50 3a45A1 VAL 55 H -0.20 0.30 0.03 -0.55 8.24 7.82 3a45A1 VAL 55 HA -0.52 0.27 0.95 -0.75 4.13 4.07 3a45A1 VAL 55 HB -0.33 0.02 0.12 -0.04 2.12 1.89 3a45A1 VAL 55 HG13 -0.76 -0.01 -0.10 -0.04 0.97 0.06 3a45A1 VAL 55 HG23 -0.57 -0.02 -0.25 -0.04 0.95 0.07 3a45A1 ASP 56 H -1.06 0.43 0.19 -0.55 8.40 7.40 3a45A1 ASP 56 HA -0.51 0.20 0.98 -0.75 4.63 4.55 3a45A1 ASP 56 HB2 -0.67 -0.05 -0.07 -0.04 2.71 1.88 3a45A1 ASP 56 HB3 -2.15 0.01 -0.09 -0.04 2.70 0.44 3a45A1 THR 57 H -0.44 0.23 0.22 -0.55 8.28 7.75 3a45A1 THR 57 HA -0.22 0.29 0.94 -0.75 4.39 4.64 3a45A1 THR 57 HB -0.09 0.09 -0.13 -0.04 4.32 4.15 3a45A1 THR 57 HG23 -0.21 -0.01 -0.38 -0.04 1.22 0.58 3a45A1 LYS 58 H 0.21 0.69 0.05 -0.55 8.42 8.81 3a45A1 LYS 58 HA 0.05 0.03 0.62 -0.75 4.32 4.27 3a45A1 LYS 58 HB2 0.34 0.06 -0.11 -0.04 1.87 2.11 3a45A1 LYS 58 HB3 0.24 -0.02 0.09 -0.04 1.79 2.06 3a45A1 LYS 58 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.25 3a45A1 LYS 58 HG3 0.02 -0.08 0.07 -0.04 1.46 1.43 3a45A1 LYS 58 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 3a45A1 LYS 58 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.58 3a45A1 LYS 58 HE2 -0.08 0.21 -0.30 -0.04 2.99 2.78 3a45A1 LYS 58 HE3 -0.05 -0.19 -0.10 -0.04 2.99 2.60 3a45A1 GLY 59 H -0.04 0.09 0.07 -0.55 8.43 8.00 3a45A1 GLY 59 HA2 -0.03 0.01 0.13 -0.51 4.01 3.61 3a45A1 GLY 59 HA3 -0.01 0.07 0.42 -0.51 4.01 3.98 3a45A1 LYS 60 H 0.01 0.15 0.23 -0.55 8.42 8.25 3a45A1 LYS 60 HA -0.11 0.14 0.53 -0.75 4.32 4.13 3a45A1 LYS 60 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 3a45A1 LYS 60 HB3 -0.06 0.01 0.13 -0.04 1.79 1.83 3a45A1 LYS 60 HG2 -0.07 -0.06 -0.11 -0.04 1.46 1.17 3a45A1 LYS 60 HG3 -0.03 -0.18 0.03 -0.04 1.46 1.24 3a45A1 LYS 60 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 3a45A1 LYS 60 HD3 -0.04 0.08 0.04 -0.04 1.68 1.72 3a45A1 LYS 60 HE2 -0.09 -0.15 -0.23 -0.04 2.99 2.48 3a45A1 LYS 60 HE3 -0.04 -0.07 -0.28 -0.04 2.99 2.57 3a45A1 PHE 61 H 0.16 0.35 -0.20 -0.55 8.34 8.10 3a45A1 PHE 61 HA 0.03 0.16 0.78 -0.75 4.62 4.84 3a45A1 PHE 61 HB2 -0.03 -0.06 0.04 -0.04 3.15 3.06 3a45A1 PHE 61 HB3 0.02 0.12 0.14 -0.04 3.06 3.29 3a45A1 PHE 61 HD2 0.03 -0.04 -0.15 -0.04 7.28 7.08 3a45A1 PHE 61 HE2 -0.42 -0.04 -0.17 -0.04 7.38 6.71 3a45A1 PHE 61 HZ -1.32 -0.05 -0.11 -0.04 7.32 5.80 3a45A1 LEU 62 H -0.40 0.63 0.40 -0.55 8.37 8.46 3a45A1 LEU 62 HA -0.21 0.24 1.09 -0.75 4.35 4.71 3a45A1 LEU 62 HB2 -0.07 -0.05 -0.15 -0.04 1.64 1.33 3a45A1 LEU 62 HB3 0.09 0.00 0.04 -0.04 1.64 1.73 3a45A1 LEU 62 HG -0.29 0.12 -0.05 -0.04 1.64 1.38 3a45A1 LEU 62 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 3a45A1 LEU 62 HD23 -0.14 -0.00 -0.36 -0.04 0.89 0.35 3a45A1 TRP 63 H -0.46 0.73 0.34 -0.55 7.97 8.03 3a45A1 TRP 63 HA 0.03 0.32 0.80 -0.75 4.62 5.01 3a45A1 TRP 63 HB2 0.15 0.03 0.01 -0.04 3.23 3.38 3a45A1 TRP 63 HB3 -0.42 -0.04 -0.27 -0.04 3.23 2.47 3a45A1 TRP 63 HD1 0.34 0.12 -0.47 -0.04 7.22 7.17 3a45A1 TRP 63 HE1 0.18 -0.01 -0.19 -0.04 10.20 10.13 3a45A1 TRP 63 HE3 -0.29 -0.04 -0.44 -0.04 7.59 6.78 3a45A1 TRP 63 HZ2 0.02 0.01 -0.14 -0.04 7.44 7.29 3a45A1 TRP 63 HZ3 0.07 -0.02 -0.44 -0.04 7.13 6.70 3a45A1 TRP 63 HH2 -0.01 0.05 -0.21 -0.04 7.19 6.98 3a45A1 PHE 64 H 0.63 0.41 0.37 -0.55 8.34 9.20 3a45A1 PHE 64 HA 0.02 0.25 1.01 -0.75 4.62 5.14 3a45A1 PHE 64 HB2 0.22 -0.12 0.14 -0.04 3.15 3.34 3a45A1 PHE 64 HB3 0.17 0.06 -0.05 -0.04 3.06 3.20 3a45A1 PHE 64 HD2 0.09 0.02 -0.09 -0.04 7.28 7.26 3a45A1 PHE 64 HE2 -0.19 0.01 -0.15 -0.04 7.38 7.02 3a45A1 PHE 64 HZ -0.80 -0.01 -0.12 -0.04 7.32 6.34 3a45A1 GLU 65 H 0.21 0.67 0.35 -0.55 8.60 9.28 3a45A1 GLU 65 HA 0.16 0.23 1.01 -0.75 4.29 4.93 3a45A1 GLU 65 HB2 0.20 -0.10 0.15 -0.04 2.09 2.30 3a45A1 GLU 65 HB3 0.17 0.05 0.01 -0.04 1.99 2.18 3a45A1 GLU 65 HG2 0.87 0.05 -0.16 -0.04 2.34 3.06 3a45A1 GLU 65 HG3 0.44 -0.03 -0.25 -0.04 2.34 2.45 3a45A1 LEU 66 H 0.06 0.82 0.37 -0.55 8.37 9.08 3a45A1 LEU 66 HA 0.21 0.21 1.19 -0.75 4.35 5.20 3a45A1 LEU 66 HB2 0.28 -0.07 -0.08 -0.04 1.64 1.72 3a45A1 LEU 66 HB3 0.08 0.10 -0.08 -0.04 1.64 1.70 3a45A1 LEU 66 HG 0.26 0.00 -0.34 -0.04 1.64 1.52 3a45A1 LEU 66 HD13 0.40 -0.03 -0.37 -0.04 0.93 0.89 3a45A1 LEU 66 HD23 0.13 0.02 -0.26 -0.04 0.89 0.73 3a45A1 PHE 67 H -0.12 0.62 0.37 -0.55 8.34 8.66 3a45A1 PHE 67 HA 0.10 0.23 0.92 -0.75 4.62 5.12 3a45A1 PHE 67 HB2 0.06 0.05 0.03 -0.04 3.15 3.26 3a45A1 PHE 67 HB3 0.06 -0.03 -0.14 -0.04 3.06 2.91 3a45A1 PHE 67 HD2 0.06 0.01 -0.29 -0.04 7.28 7.02 3a45A1 PHE 67 HE2 0.05 0.02 -0.19 -0.04 7.38 7.22 3a45A1 PHE 67 HZ 0.05 0.03 -0.08 -0.04 7.32 7.27 3a45A1 ASP 68 H 0.23 0.41 0.21 -0.55 8.40 8.70 3a45A1 ASP 68 HA -0.08 0.21 0.92 -0.75 4.63 4.93 3a45A1 ASP 68 HB2 0.09 0.12 0.15 -0.04 2.71 3.03 3a45A1 ASP 68 HB3 0.12 0.09 0.31 -0.04 2.70 3.18 3a45A1 PRO 69 HA 0.22 0.06 0.32 -0.51 4.44 4.53 3a45A1 PRO 69 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 3a45A1 PRO 69 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 3a45A1 PRO 69 HG2 -0.10 0.06 0.05 -0.04 2.03 2.00 3a45A1 PRO 69 HG3 -0.23 0.03 0.08 -0.04 2.03 1.86 3a45A1 PRO 69 HD2 -0.07 0.17 0.22 -0.04 3.68 3.95 3a45A1 PRO 69 HD3 -0.22 0.21 0.47 -0.04 3.65 4.07 3a45A1 ASN 70 H 0.03 0.10 -0.44 -0.55 8.53 7.68 3a45A1 ASN 70 HA 0.05 0.21 0.87 -0.75 4.76 5.12 3a45A1 ASN 70 HB2 0.02 0.05 0.00 -0.04 2.88 2.90 3a45A1 ASN 70 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 3a45A1 ASN 70 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.95 3a45A1 ASN 70 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.74 3a45A1 ASP 71 H 0.09 0.55 -0.29 -0.55 8.40 8.20 3a45A1 ASP 71 HA 0.06 0.09 0.61 -0.75 4.63 4.63 3a45A1 ASP 71 HB2 0.05 0.14 -0.17 -0.04 2.71 2.69 3a45A1 ASP 71 HB3 0.08 -0.00 0.19 -0.04 2.70 2.92 3a45A1 LYS 72 H 0.07 0.19 0.05 -0.55 8.42 8.18 3a45A1 LYS 72 HA 0.12 0.13 0.36 -0.75 4.32 4.17 3a45A1 LYS 72 HB2 0.03 0.02 0.06 -0.04 1.87 1.95 3a45A1 LYS 72 HB3 0.05 0.05 0.10 -0.04 1.79 1.94 3a45A1 LYS 72 HG2 0.04 -0.10 0.07 -0.04 1.46 1.43 3a45A1 LYS 72 HG3 0.04 0.02 -0.16 -0.04 1.46 1.32 3a45A1 LYS 72 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 3a45A1 LYS 72 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3a45A1 LYS 72 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 3a45A1 LYS 72 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 3a45A1 SER 73 H 0.06 -0.01 -0.50 -0.55 8.46 7.47 3a45A1 SER 73 HA 0.05 0.14 0.60 -0.75 4.49 4.53 3a45A1 SER 73 HB2 0.05 0.01 -0.01 -0.04 3.95 3.96 3a45A1 SER 73 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 3a45A1 ASN 74 H 0.10 0.54 -0.12 -0.55 8.53 8.51 3a45A1 ASN 74 HA 0.08 0.10 0.71 -0.75 4.76 4.90 3a45A1 ASN 74 HB2 0.13 -0.07 0.10 -0.04 2.88 3.00 3a45A1 ASN 74 HB3 0.16 0.01 0.29 -0.04 2.79 3.21 3a45A1 ASN 74 HD21 0.31 0.04 -0.04 -0.04 7.03 7.30 3a45A1 ASN 74 HD22 0.14 -0.00 0.03 -0.04 7.74 7.86 3a45A1 LYS 75 H 0.00 0.28 0.20 -0.55 8.42 8.35 3a45A1 LYS 75 HA 0.16 0.23 1.05 -0.75 4.32 5.00 3a45A1 LYS 75 HB2 0.09 -0.06 0.10 -0.04 1.87 1.96 3a45A1 LYS 75 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 3a45A1 LYS 75 HG2 0.13 0.03 -0.04 -0.04 1.46 1.54 3a45A1 LYS 75 HG3 0.10 0.04 -0.27 -0.04 1.46 1.29 3a45A1 LYS 75 HD2 0.10 -0.04 -0.00 -0.04 1.69 1.70 3a45A1 LYS 75 HD3 0.15 -0.06 -0.04 -0.04 1.68 1.69 3a45A1 LYS 75 HE2 0.06 0.14 0.01 -0.04 2.99 3.16 3a45A1 LYS 75 HE3 0.07 -0.07 -0.02 -0.04 2.99 2.93 3a45A1 TRP 76 H 0.19 0.64 0.26 -0.55 7.97 8.51 3a45A1 TRP 76 HA 0.23 0.17 1.04 -0.75 4.62 5.31 3a45A1 TRP 76 HB2 0.19 0.01 -0.12 -0.04 3.23 3.26 3a45A1 TRP 76 HB3 0.47 -0.03 -0.11 -0.04 3.23 3.52 3a45A1 TRP 76 HD1 0.03 0.05 -0.47 -0.04 7.22 6.79 3a45A1 TRP 76 HE1 0.01 0.01 -0.15 -0.04 10.20 10.03 3a45A1 TRP 76 HE3 0.40 -0.01 -0.25 -0.04 7.59 7.69 3a45A1 TRP 76 HZ2 0.03 0.03 -0.13 -0.04 7.44 7.32 3a45A1 TRP 76 HZ3 0.17 0.02 -0.27 -0.04 7.13 7.01 3a45A1 TRP 76 HH2 0.06 -0.07 -0.15 -0.04 7.19 6.98 3a45A1 TYR 77 H 0.69 0.48 0.34 -0.55 8.29 9.25 3a45A1 TYR 77 HA 0.49 0.33 1.08 -0.75 4.56 5.70 3a45A1 TYR 77 HB2 0.49 -0.09 0.04 -0.04 3.06 3.45 3a45A1 TYR 77 HB3 0.55 0.03 -0.02 -0.04 2.98 3.51 3a45A1 TYR 77 HD2 0.28 0.12 -0.15 -0.04 7.15 7.36 3a45A1 TYR 77 HE2 0.14 -0.00 -0.28 -0.04 6.85 6.67 3a45A1 ILE 78 H 0.58 0.49 0.30 -0.55 8.25 9.08 3a45A1 ILE 78 HA 0.02 0.25 1.06 -0.75 4.18 4.75 3a45A1 ILE 78 HB 0.33 -0.13 0.19 -0.04 1.89 2.24 3a45A1 ILE 78 HG12 -0.09 0.04 -0.16 -0.04 1.49 1.24 3a45A1 ILE 78 HG13 0.21 -0.04 -0.26 -0.04 1.21 1.08 3a45A1 ILE 78 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 3a45A1 ILE 78 HD13 -0.12 0.01 -0.14 -0.04 0.88 0.59 3a45A1 TRP 79 H 0.20 0.82 0.36 -0.55 7.97 8.79 3a45A1 TRP 79 HA 0.07 0.17 0.80 -0.75 4.62 4.91 3a45A1 TRP 79 HB2 0.06 -0.06 0.09 -0.04 3.23 3.27 3a45A1 TRP 79 HB3 0.33 0.00 -0.09 -0.04 3.23 3.44 3a45A1 TRP 79 HD1 0.23 -0.11 -0.53 -0.04 7.22 6.77 3a45A1 TRP 79 HE1 -0.02 -0.02 -0.18 -0.04 10.20 9.94 3a45A1 TRP 79 HE3 0.10 0.00 -0.13 -0.04 7.59 7.53 3a45A1 TRP 79 HZ2 -0.15 -0.11 -0.42 -0.04 7.44 6.73 3a45A1 TRP 79 HZ3 -0.09 0.01 -0.09 -0.04 7.13 6.93 3a45A1 TRP 79 HH2 -0.12 0.04 -0.15 -0.04 7.19 6.92 3a45A1 ASN 80 H -0.20 0.61 0.35 -0.55 8.53 8.74 3a45A1 ASN 80 HA -0.22 0.32 0.93 -0.75 4.76 5.03 3a45A1 ASN 80 HB2 -0.17 0.00 -0.34 -0.04 2.88 2.33 3a45A1 ASN 80 HB3 0.11 0.00 -0.09 -0.04 2.79 2.77 3a45A1 ASN 80 HD21 -1.15 -0.09 -0.15 -0.04 7.03 5.61 3a45A1 ASN 80 HD22 -1.10 0.48 0.24 -0.04 7.74 7.32 3a45A1 THR 81 H -0.02 0.42 0.29 -0.55 8.28 8.43 3a45A1 THR 81 HA 0.18 0.26 0.92 -0.75 4.39 4.99 3a45A1 THR 81 HB 0.17 -0.04 0.05 -0.04 4.32 4.47 3a45A1 THR 81 HG23 0.27 0.01 -0.12 -0.04 1.22 1.35 3a45A1 PHE 82 H 0.38 0.24 0.15 -0.55 8.34 8.56 3a45A1 PHE 82 HA 0.44 0.06 0.50 -0.75 4.62 4.87 3a45A1 PHE 82 HB2 0.20 0.02 0.16 -0.04 3.15 3.48 3a45A1 PHE 82 HB3 0.25 0.16 0.06 -0.04 3.06 3.49 3a45A1 PHE 82 HD2 0.25 -0.03 -0.15 -0.04 7.28 7.32 3a45A1 PHE 82 HE2 0.30 0.02 -0.14 -0.04 7.38 7.52 3a45A1 PHE 82 HZ 0.25 0.04 -0.06 -0.04 7.32 7.51 3a45A1 GLY 83 H 0.27 0.07 0.01 -0.55 8.43 8.24 3a45A1 GLY 83 HA2 0.18 0.10 0.25 -0.51 4.01 4.03 3a45A1 GLY 83 HA3 0.31 0.03 0.37 -0.51 4.01 4.21 3a45A1 LEU 84 H 0.22 0.14 0.13 -0.55 8.37 8.32 3a45A1 LEU 84 HA 0.16 0.15 0.40 -0.75 4.35 4.30 3a45A1 LEU 84 HB2 0.33 -0.06 0.11 -0.04 1.64 1.98 3a45A1 LEU 84 HB3 0.19 0.04 0.07 -0.04 1.64 1.91 3a45A1 LEU 84 HG -0.06 -0.04 0.12 -0.04 1.64 1.62 3a45A1 LEU 84 HD13 -0.02 0.03 0.05 -0.04 0.93 0.94 3a45A1 LEU 84 HD23 0.05 0.02 0.04 -0.04 0.89 0.95 3a45A1 THR 85 H 0.24 -0.05 -0.17 -0.55 8.28 7.75 3a45A1 THR 85 HA 0.15 0.39 1.07 -0.75 4.39 5.24 3a45A1 THR 85 HB 0.00 -0.01 0.20 -0.04 4.32 4.47 3a45A1 THR 85 HG23 0.10 0.03 -0.12 -0.04 1.22 1.19 3a45A1 GLY 86 H 0.20 0.24 -0.32 -0.55 8.43 8.01 3a45A1 GLY 86 HA2 -0.44 0.21 0.75 -0.51 4.01 4.02 3a45A1 GLY 86 HA3 0.12 0.11 0.44 -0.51 4.01 4.16 3a45A1 MET 87 H -0.78 0.66 0.46 -0.55 8.47 8.26 3a45A1 MET 87 HA -0.08 0.15 0.93 -0.75 4.52 4.77 3a45A1 MET 87 HB2 -0.15 -0.05 0.05 -0.04 2.15 1.96 3a45A1 MET 87 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 3a45A1 MET 87 HG2 0.12 0.15 0.01 -0.04 2.63 2.87 3a45A1 MET 87 HG3 0.02 0.11 -0.45 -0.04 2.56 2.20 3a45A1 MET 87 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 3a45A1 TRP 88 H 0.21 0.14 0.19 -0.55 7.97 7.97 3a45A1 TRP 88 HA 0.12 0.34 1.12 -0.75 4.62 5.44 3a45A1 TRP 88 HB2 0.09 -0.04 0.09 -0.04 3.23 3.33 3a45A1 TRP 88 HB3 0.17 0.05 0.06 -0.04 3.23 3.47 3a45A1 TRP 88 HD1 -0.61 -0.03 -0.13 -0.04 7.22 6.41 3a45A1 TRP 88 HE1 -0.10 -0.01 -0.18 -0.04 10.20 9.86 3a45A1 TRP 88 HE3 0.21 0.04 -0.04 -0.04 7.59 7.75 3a45A1 TRP 88 HZ2 0.17 0.01 -0.17 -0.04 7.44 7.41 3a45A1 TRP 88 HZ3 0.08 -0.02 -0.27 -0.04 7.13 6.88 3a45A1 TRP 88 HH2 0.12 -0.01 -0.17 -0.04 7.19 7.08 3a45A1 SER 89 H 0.45 0.49 0.43 -0.55 8.46 9.28 3a45A1 SER 89 HA 0.26 0.14 0.51 -0.75 4.49 4.65 3a45A1 SER 89 HB2 0.18 -0.09 0.23 -0.04 3.95 4.23 3a45A1 SER 89 HB3 0.07 0.05 -0.12 -0.04 3.93 3.89 3a45A1 LEU 90 H 0.29 0.21 0.22 -0.55 8.37 8.53 3a45A1 LEU 90 HA 0.33 0.27 0.83 -0.75 4.35 5.03 3a45A1 LEU 90 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 3a45A1 LEU 90 HB3 0.02 0.07 0.22 -0.04 1.64 1.91 3a45A1 LEU 90 HG -0.00 -0.08 0.03 -0.04 1.64 1.54 3a45A1 LEU 90 HD13 -0.61 0.01 0.03 -0.04 0.93 0.32 3a45A1 LEU 90 HD23 -0.11 0.03 -0.04 -0.04 0.89 0.73 3a45A1 PHE 91 H 0.25 0.09 -0.11 -0.55 8.34 8.02 3a45A1 PHE 91 HA -0.05 0.24 0.71 -0.75 4.62 4.76 3a45A1 PHE 91 HB2 -0.09 0.03 0.01 -0.04 3.15 3.06 3a45A1 PHE 91 HB3 -0.02 0.04 -0.15 -0.04 3.06 2.89 3a45A1 PHE 91 HD2 -0.05 0.00 -0.13 -0.04 7.28 7.06 3a45A1 PHE 91 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 3a45A1 PHE 91 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 3a45A1 GLU 92 H -0.49 0.20 -0.00 -0.55 8.60 7.76 3a45A1 GLU 92 HA -1.14 0.06 0.43 -0.75 4.29 2.89 3a45A1 GLU 92 HB2 -0.73 0.03 0.03 -0.04 2.09 1.37 3a45A1 GLU 92 HB3 -0.29 -0.01 0.15 -0.04 1.99 1.81 3a45A1 GLU 92 HG2 -0.20 -0.00 -0.10 -0.04 2.34 2.00 3a45A1 GLU 92 HG3 -0.23 0.01 -0.08 -0.04 2.34 2.00 3a45A1 ALA 93 H -0.82 0.27 0.13 -0.55 8.40 7.43 3a45A1 ALA 93 HA -0.40 0.08 0.42 -0.75 4.34 3.68 3a45A1 ALA 93 HB3 -0.71 -0.01 0.00 -0.04 1.41 0.65 3a45A1 LYS 94 H -0.13 0.09 0.10 -0.55 8.42 7.93 3a45A1 LYS 94 HA -0.27 0.06 0.41 -0.75 4.32 3.77 3a45A1 LYS 94 HB2 -0.20 0.04 0.12 -0.04 1.87 1.79 3a45A1 LYS 94 HB3 -0.25 -0.01 0.06 -0.04 1.79 1.54 3a45A1 LYS 94 HG2 -1.66 -0.00 -0.09 -0.04 1.46 -0.33 3a45A1 LYS 94 HG3 -0.64 -0.03 0.08 -0.04 1.46 0.83 3a45A1 LYS 94 HD2 -0.35 0.02 0.00 -0.04 1.69 1.32 3a45A1 LYS 94 HD3 -0.22 0.02 0.02 -0.04 1.68 1.46 3a45A1 LYS 94 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.83 3a45A1 LYS 94 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.79 3a45A1 TYR 95 H -0.34 0.16 0.14 -0.55 8.29 7.70 3a45A1 TYR 95 HA -0.06 0.08 0.25 -0.75 4.56 4.06 3a45A1 TYR 95 HB2 -0.11 0.22 0.09 -0.04 3.06 3.22 3a45A1 TYR 95 HB3 -0.09 -0.09 0.02 -0.04 2.98 2.77 3a45A1 TYR 95 HD2 -0.05 0.05 -0.07 -0.04 7.15 7.04 3a45A1 TYR 95 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.80 3a45A1 THR 96 H -0.10 0.21 -0.22 -0.55 8.28 7.63 3a45A1 THR 96 HA -0.10 0.03 0.33 -0.75 4.39 3.91 3a45A1 THR 96 HB -0.07 -0.03 -0.01 -0.04 4.32 4.17 3a45A1 THR 96 HG23 0.08 -0.02 -0.30 -0.04 1.22 0.94 3a45A1 ARG 97 H -0.01 0.65 0.48 -0.55 8.46 9.02 3a45A1 ARG 97 HA 0.06 0.11 0.85 -0.75 4.34 4.61 3a45A1 ARG 97 HB2 0.27 0.00 0.07 -0.04 1.90 2.20 3a45A1 ARG 97 HB3 0.23 0.02 0.04 -0.04 1.80 2.05 3a45A1 ARG 97 HG2 0.01 0.03 0.03 -0.04 1.67 1.69 3a45A1 ARG 97 HG3 0.11 -0.07 -0.02 -0.04 1.67 1.65 3a45A1 ARG 97 HD2 0.06 -0.05 -0.45 -0.04 3.22 2.74 3a45A1 ARG 97 HD3 0.05 0.09 -0.57 -0.04 3.22 2.74 3a45A1 ALA 98 H -0.00 0.29 0.33 -0.55 8.40 8.47 3a45A1 ALA 98 HA -0.47 0.44 1.21 -0.75 4.34 4.76 3a45A1 ALA 98 HB3 -0.61 -0.01 -0.01 -0.04 1.41 0.73 3a45A1 VAL 99 H -0.29 0.63 0.31 -0.55 8.24 8.34 3a45A1 VAL 99 HA -0.18 0.24 1.05 -0.75 4.13 4.48 3a45A1 VAL 99 HB -0.05 -0.08 0.15 -0.04 2.12 2.10 3a45A1 VAL 99 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.67 3a45A1 VAL 99 HG23 0.11 0.00 -0.22 -0.04 0.95 0.80 3a45A1 LEU 100 H -0.21 0.76 0.29 -0.55 8.37 8.65 3a45A1 LEU 100 HA -0.20 0.22 0.99 -0.75 4.35 4.60 3a45A1 LEU 100 HB2 0.05 -0.02 0.15 -0.04 1.64 1.78 3a45A1 LEU 100 HB3 -0.26 0.03 -0.06 -0.04 1.64 1.31 3a45A1 LEU 100 HG -0.18 0.04 -0.07 -0.04 1.64 1.39 3a45A1 LEU 100 HD13 0.05 -0.04 -0.30 -0.04 0.93 0.60 3a45A1 LEU 100 HD23 -0.15 -0.00 -0.13 -0.04 0.89 0.57 3a45A1 SER 101 H -0.16 0.56 0.28 -0.55 8.46 8.59 3a45A1 SER 101 HA 0.05 0.22 0.98 -0.75 4.49 4.98 3a45A1 SER 101 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.93 3a45A1 SER 101 HB3 0.01 0.09 -0.01 -0.04 3.93 3.98 3a45A1 PHE 102 H 0.39 0.72 0.29 -0.55 8.34 9.19 3a45A1 PHE 102 HA 0.01 0.09 1.08 -0.75 4.62 5.05 3a45A1 PHE 102 HB2 0.15 0.06 -0.01 -0.04 3.15 3.31 3a45A1 PHE 102 HB3 0.11 -0.04 0.08 -0.04 3.06 3.17 3a45A1 PHE 102 HD2 0.03 0.06 -0.38 -0.04 7.28 6.95 3a45A1 PHE 102 HE2 -0.21 -0.01 -0.15 -0.04 7.38 6.96 3a45A1 PHE 102 HZ -0.38 -0.04 -0.15 -0.04 7.32 6.71 3a45A1 ASP 103 H 0.20 0.39 0.30 -0.55 8.40 8.75 3a45A1 ASP 103 HA 0.07 0.05 0.54 -0.75 4.63 4.53 3a45A1 ASP 103 HB2 0.06 0.06 0.16 -0.04 2.71 2.95 3a45A1 ASP 103 HB3 0.09 -0.01 0.11 -0.04 2.70 2.84 3a45A1 ASN 104 H 0.06 0.10 0.18 -0.55 8.53 8.32 3a45A1 ASN 104 HA 0.05 0.01 0.38 -0.75 4.76 4.44 3a45A1 ASN 104 HB2 0.07 0.17 0.06 -0.04 2.88 3.14 3a45A1 ASN 104 HB3 0.05 0.02 0.20 -0.04 2.79 3.01 3a45A1 ASN 104 HD21 0.05 0.01 -0.03 -0.04 7.03 7.01 3a45A1 ASN 104 HD22 0.06 0.09 -0.13 -0.04 7.74 7.72 3a45A1 GLU 105 H 0.07 0.08 -0.10 -0.55 8.60 8.10 3a45A1 GLU 105 HA 0.08 -0.01 0.27 -0.75 4.29 3.88 3a45A1 GLU 105 HB2 0.06 0.32 -0.05 -0.04 2.09 2.38 3a45A1 GLU 105 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 3a45A1 GLU 105 HG2 0.05 -0.12 -0.18 -0.04 2.34 2.05 3a45A1 GLU 105 HG3 0.04 0.01 -0.09 -0.04 2.34 2.26 3a45A1 LEU 106 H 0.14 0.31 -0.67 -0.55 8.37 7.60 3a45A1 LEU 106 HA 0.15 0.06 0.56 -0.75 4.35 4.37 3a45A1 LEU 106 HB2 0.20 0.06 0.03 -0.04 1.64 1.89 3a45A1 LEU 106 HB3 0.19 -0.04 -0.08 -0.04 1.64 1.67 3a45A1 LEU 106 HG -0.02 0.08 0.04 -0.04 1.64 1.70 3a45A1 LEU 106 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 3a45A1 LEU 106 HD23 0.06 0.03 0.03 -0.04 0.89 0.98 3a45A1 MET 107 H 0.25 0.26 0.26 -0.55 8.47 8.70 3a45A1 MET 107 HA 0.19 0.24 0.94 -0.75 4.52 5.14 3a45A1 MET 107 HB2 0.22 0.01 0.01 -0.04 2.15 2.35 3a45A1 MET 107 HB3 -0.21 -0.04 -0.02 -0.04 2.03 1.73 3a45A1 MET 107 HG2 0.15 0.12 -0.62 -0.04 2.63 2.24 3a45A1 MET 107 HG3 0.17 -0.06 -0.11 -0.04 2.56 2.52 3a45A1 MET 107 HE3 0.09 -0.03 -0.09 -0.04 2.10 2.03 3a45A1 ALA 108 H -0.14 0.56 0.35 -0.55 8.40 8.63 3a45A1 ALA 108 HA 0.24 0.27 0.93 -0.75 4.34 5.02 3a45A1 ALA 108 HB3 -0.23 -0.01 -0.00 -0.04 1.41 1.12 3a45A1 TYR 109 H 0.45 0.56 0.37 -0.55 8.29 9.12 3a45A1 TYR 109 HA 0.02 0.28 1.11 -0.75 4.56 5.22 3a45A1 TYR 109 HB2 -0.08 -0.00 -0.08 -0.04 3.06 2.85 3a45A1 TYR 109 HB3 -0.10 -0.02 -0.00 -0.04 2.98 2.81 3a45A1 TYR 109 HD2 0.02 0.07 -0.34 -0.04 7.15 6.85 3a45A1 TYR 109 HE2 0.06 0.12 -0.32 -0.04 6.85 6.67 3a45A1 PHE 110 H -0.07 0.52 0.35 -0.55 8.34 8.57 3a45A1 PHE 110 HA -0.76 0.34 1.12 -0.75 4.62 4.57 3a45A1 PHE 110 HB2 -1.79 0.02 -0.06 -0.04 3.15 1.28 3a45A1 PHE 110 HB3 -0.43 -0.12 0.18 -0.04 3.06 2.65 3a45A1 PHE 110 HD2 -0.97 -0.06 -0.17 -0.04 7.28 6.04 3a45A1 PHE 110 HE2 -0.24 -0.05 -0.16 -0.04 7.38 6.90 3a45A1 PHE 110 HZ 0.00 0.07 0.13 -0.04 7.32 7.48 3a45A1 SER 111 H -0.63 0.87 0.40 -0.55 8.46 8.55 3a45A1 SER 111 HA -0.23 0.17 0.84 -0.75 4.49 4.51 3a45A1 SER 111 HB2 -0.25 -0.03 0.05 -0.04 3.95 3.68 3a45A1 SER 111 HB3 -0.13 0.06 -0.07 -0.04 3.93 3.74 3a45A1 ASP 112 H -0.13 0.50 0.07 -0.55 8.40 8.29 3a45A1 ASP 112 HA -0.21 0.26 0.46 -0.75 4.63 4.38 3a45A1 ASP 112 HB2 -0.50 0.18 -0.28 -0.04 2.71 2.07 3a45A1 ASP 112 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 3a45A1 MET 113 H -0.15 0.26 0.11 -0.55 8.47 8.14 3a45A1 MET 113 HA -0.46 0.10 0.38 -0.75 4.52 3.78 3a45A1 MET 113 HB2 -0.63 0.03 0.12 -0.04 2.15 1.63 3a45A1 MET 113 HB3 -0.27 -0.03 0.12 -0.04 2.03 1.81 3a45A1 MET 113 HG2 -0.40 0.03 -0.22 -0.04 2.63 1.99 3a45A1 MET 113 HG3 -1.14 0.00 0.05 -0.04 2.56 1.43 3a45A1 MET 113 HE3 -0.10 -0.00 -0.04 -0.04 2.10 1.92 3a45A1 ARG 114 H -0.17 0.00 -0.12 -0.55 8.46 7.63 3a45A1 ARG 114 HA -0.30 0.22 0.62 -0.75 4.34 4.13 3a45A1 ARG 114 HB2 -0.20 -0.17 0.04 -0.04 1.90 1.53 3a45A1 ARG 114 HB3 -0.75 0.07 0.09 -0.04 1.80 1.17 3a45A1 ARG 114 HG2 -0.08 -0.07 -0.01 -0.04 1.67 1.47 3a45A1 ARG 114 HG3 0.10 0.02 -0.00 -0.04 1.67 1.74 3a45A1 ARG 114 HD2 -0.03 0.03 0.02 -0.04 3.22 3.19 3a45A1 ARG 114 HD3 -0.15 0.06 -0.05 -0.04 3.22 3.04 3a45A1 ASN 115 H -0.17 0.11 -0.32 -0.55 8.53 7.60 3a45A1 ASN 115 HA -0.05 0.04 0.32 -0.75 4.76 4.31 3a45A1 ASN 115 HB2 -0.26 0.36 -0.04 -0.04 2.88 2.91 3a45A1 ASN 115 HB3 -0.15 -0.05 0.31 -0.04 2.79 2.86 3a45A1 ASN 115 HD21 -0.09 -0.05 0.00 -0.04 7.03 6.84 3a45A1 ASN 115 HD22 -0.16 0.10 -0.16 -0.04 7.74 7.48 3a45A1 PHE 116 H -0.00 -0.10 -0.10 -0.55 8.34 7.58 3a45A1 PHE 116 HA 0.05 0.25 0.68 -0.75 4.62 4.85 3a45A1 PHE 116 HB2 0.09 -0.22 0.11 -0.04 3.15 3.09 3a45A1 PHE 116 HB3 0.08 0.02 0.10 -0.04 3.06 3.22 3a45A1 PHE 116 HD2 0.04 -0.06 0.02 -0.04 7.28 7.24 3a45A1 PHE 116 HE2 0.02 0.00 0.01 -0.04 7.38 7.38 3a45A1 PHE 116 HZ 0.01 0.01 0.02 -0.04 7.32 7.33 3a45A1 GLY 117 H 0.27 -0.12 -0.07 -0.55 8.43 7.97 3a45A1 GLY 117 HA2 0.30 0.00 0.14 -0.51 4.01 3.94 3a45A1 GLY 117 HA3 0.45 0.05 0.31 -0.51 4.01 4.32 3a45A1 THR 118 H 0.10 0.34 0.33 -0.55 8.28 8.50 3a45A1 THR 118 HA 0.40 0.22 0.94 -0.75 4.39 5.20 3a45A1 THR 118 HB 0.21 0.02 0.05 -0.04 4.32 4.57 3a45A1 THR 118 HG23 0.18 0.04 -0.18 -0.04 1.22 1.22 3a45A1 PHE 119 H 0.21 0.26 0.22 -0.55 8.34 8.48 3a45A1 PHE 119 HA -0.09 0.48 0.93 -0.75 4.62 5.19 3a45A1 PHE 119 HB2 -0.61 -0.06 -0.00 -0.04 3.15 2.44 3a45A1 PHE 119 HB3 -0.49 -0.01 -0.05 -0.04 3.06 2.47 3a45A1 PHE 119 HD2 -0.01 -0.03 -0.19 -0.04 7.28 7.01 3a45A1 PHE 119 HE2 -0.21 -0.03 -0.15 -0.04 7.38 6.94 3a45A1 PHE 119 HZ -0.71 -0.04 -0.13 -0.04 7.32 6.41 3a45A1 LYS 120 H -0.26 0.44 0.28 -0.55 8.42 8.32 3a45A1 LYS 120 HA -0.26 0.10 0.61 -0.75 4.32 4.01 3a45A1 LYS 120 HB2 -0.12 0.08 -0.10 -0.04 1.87 1.69 3a45A1 LYS 120 HB3 -0.16 -0.07 -0.05 -0.04 1.79 1.47 3a45A1 LYS 120 HG2 -0.81 -0.01 -0.35 -0.04 1.46 0.25 3a45A1 LYS 120 HG3 -0.32 0.02 0.03 -0.04 1.46 1.15 3a45A1 LYS 120 HD2 -0.26 0.01 -0.06 -0.04 1.69 1.34 3a45A1 LYS 120 HD3 -1.16 -0.02 -0.13 -0.04 1.68 0.33 3a45A1 LYS 120 HE2 -1.03 -0.04 -0.13 -0.04 2.99 1.75 3a45A1 LYS 120 HE3 -0.38 0.00 -0.07 -0.04 2.99 2.51 3a45A1 PHE 121 H -0.02 0.66 0.23 -0.55 8.34 8.67 3a45A1 PHE 121 HA -0.06 0.37 1.13 -0.75 4.62 5.31 3a45A1 PHE 121 HB2 0.02 -0.07 -0.13 -0.04 3.15 2.93 3a45A1 PHE 121 HB3 -0.11 0.03 -0.04 -0.04 3.06 2.89 3a45A1 PHE 121 HD2 -0.71 0.07 -0.21 -0.04 7.28 6.39 3a45A1 PHE 121 HE2 -0.26 0.01 -0.14 -0.04 7.38 6.95 3a45A1 PHE 121 HZ 0.07 0.00 -0.15 -0.04 7.32 7.21 3a45A1 SER 122 H 0.33 0.64 0.35 -0.55 8.46 9.23 3a45A1 SER 122 HA 0.07 0.11 0.76 -0.75 4.49 4.68 3a45A1 SER 122 HB2 -0.32 0.09 -0.10 -0.04 3.95 3.59 3a45A1 SER 122 HB3 -0.28 0.05 -0.10 -0.04 3.93 3.56 3a45A1 ASN 123 H -0.42 0.16 0.12 -0.55 8.53 7.84 3a45A1 ASN 123 HA -0.46 0.30 1.03 -0.75 4.76 4.88 3a45A1 ASN 123 HB2 -1.02 0.14 0.28 -0.04 2.88 2.23 3a45A1 ASN 123 HB3 -3.45 -0.01 0.03 -0.04 2.79 -0.68 3a45A1 ASN 123 HD21 -0.17 -0.02 0.00 -0.04 7.03 6.80 3a45A1 ASN 123 HD22 -0.52 0.07 -0.01 -0.04 7.74 7.23 3a45A1 SER 124 H -0.03 0.11 -0.35 -0.55 8.46 7.65 3a45A1 SER 124 HA -0.05 0.29 1.11 -0.75 4.49 5.09 3a45A1 SER 124 HB2 -0.08 0.15 -0.03 -0.04 3.95 3.95 3a45A1 SER 124 HB3 -0.06 0.01 0.08 -0.04 3.93 3.92 3a45A1 GLU 125 H -0.01 0.29 0.11 -0.55 8.60 8.45 3a45A1 GLU 125 HA -0.42 0.13 0.37 -0.75 4.29 3.61 3a45A1 GLU 125 HB2 0.08 0.10 0.08 -0.04 2.09 2.31 3a45A1 GLU 125 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 3a45A1 GLU 125 HG2 -0.07 -0.04 -0.08 -0.04 2.34 2.11 3a45A1 GLU 125 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 3a45A1 LYS 126 H -0.05 0.11 -0.11 -0.55 8.42 7.81 3a45A1 LYS 126 HA -0.07 0.12 0.34 -0.75 4.32 3.96 3a45A1 LYS 126 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.79 3a45A1 LYS 126 HB3 -0.04 0.07 -0.04 -0.04 1.79 1.74 3a45A1 LYS 126 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 3a45A1 LYS 126 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 3a45A1 LYS 126 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 3a45A1 LYS 126 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 3a45A1 LYS 126 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 3a45A1 LYS 126 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3a45A1 GLU 127 H -0.03 0.09 -0.28 -0.55 8.60 7.83 3a45A1 GLU 127 HA 0.03 0.08 0.40 -0.75 4.29 4.05 3a45A1 GLU 127 HB2 0.09 0.07 0.03 -0.04 2.09 2.24 3a45A1 GLU 127 HB3 0.22 0.04 -0.04 -0.04 1.99 2.17 3a45A1 GLU 127 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 3a45A1 GLU 127 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 3a45A1 LEU 128 H -0.09 0.32 -0.39 -0.55 8.37 7.66 3a45A1 LEU 128 HA -0.44 0.03 0.35 -0.75 4.35 3.53 3a45A1 LEU 128 HB2 -0.45 -0.00 0.01 -0.04 1.64 1.16 3a45A1 LEU 128 HB3 -0.45 0.15 0.12 -0.04 1.64 1.42 3a45A1 LEU 128 HG -0.69 0.01 -0.31 -0.04 1.64 0.61 3a45A1 LEU 128 HD13 -1.21 -0.01 -0.08 -0.04 0.93 -0.41 3a45A1 LEU 128 HD23 -0.63 0.00 -0.13 -0.04 0.89 0.09 3a45A1 LYS 129 H -0.19 0.51 -0.15 -0.55 8.42 8.04 3a45A1 LYS 129 HA -0.24 0.04 0.40 -0.75 4.32 3.77 3a45A1 LYS 129 HB2 -0.11 0.07 0.14 -0.04 1.87 1.92 3a45A1 LYS 129 HB3 -0.11 -0.01 -0.03 -0.04 1.79 1.60 3a45A1 LYS 129 HG2 -0.12 -0.00 -0.03 -0.04 1.46 1.27 3a45A1 LYS 129 HG3 -0.15 0.07 -0.03 -0.04 1.46 1.32 3a45A1 LYS 129 HD2 -0.07 -0.07 -0.12 -0.04 1.69 1.40 3a45A1 LYS 129 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 3a45A1 LYS 129 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 3a45A1 LYS 129 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 3a45A1 ARG 130 H -0.12 0.51 -0.19 -0.55 8.46 8.11 3a45A1 ARG 130 HA -0.10 0.03 0.37 -0.75 4.34 3.89 3a45A1 ARG 130 HB2 -0.05 0.00 0.07 -0.04 1.90 1.88 3a45A1 ARG 130 HB3 -0.03 0.11 0.18 -0.04 1.80 2.02 3a45A1 ARG 130 HG2 -0.05 0.01 -0.22 -0.04 1.67 1.37 3a45A1 ARG 130 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 3a45A1 ARG 130 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3a45A1 ARG 130 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3a45A1 LYS 131 H -0.24 0.58 -0.19 -0.55 8.42 8.01 3a45A1 LYS 131 HA -0.28 0.01 0.37 -0.75 4.32 3.67 3a45A1 LYS 131 HB2 -0.56 -0.03 0.05 -0.04 1.87 1.29 3a45A1 LYS 131 HB3 -0.98 0.13 0.12 -0.04 1.79 1.02 3a45A1 LYS 131 HG2 -1.90 -0.04 -0.10 -0.04 1.46 -0.63 3a45A1 LYS 131 HG3 -1.26 0.02 -0.32 -0.04 1.46 -0.14 3a45A1 LYS 131 HD2 -0.41 -0.01 0.04 -0.04 1.69 1.27 3a45A1 LYS 131 HD3 -0.18 -0.02 -0.04 -0.04 1.68 1.41 3a45A1 LYS 131 HE2 -0.20 -0.01 -0.07 -0.04 2.99 2.67 3a45A1 LYS 131 HE3 -0.52 -0.02 -0.10 -0.04 2.99 2.31 3a45A1 LEU 132 H -0.44 0.51 -0.24 -0.55 8.37 7.65 3a45A1 LEU 132 HA -0.40 -0.00 0.40 -0.75 4.35 3.60 3a45A1 LEU 132 HB2 -0.28 0.09 0.08 -0.04 1.64 1.49 3a45A1 LEU 132 HB3 -0.23 -0.04 0.04 -0.04 1.64 1.37 3a45A1 LEU 132 HG -0.67 0.30 0.02 -0.04 1.64 1.25 3a45A1 LEU 132 HD13 -0.46 -0.03 -0.11 -0.04 0.93 0.28 3a45A1 LEU 132 HD23 -0.55 -0.03 -0.12 -0.04 0.89 0.15 3a45A1 ASN 133 H -0.21 0.35 -0.54 -0.55 8.53 7.59 3a45A1 ASN 133 HA -0.12 0.10 0.52 -0.75 4.76 4.51 3a45A1 ASN 133 HB2 -0.12 0.16 0.14 -0.04 2.88 3.02 3a45A1 ASN 133 HB3 -0.09 -0.07 0.00 -0.04 2.79 2.59 3a45A1 ASN 133 HD21 -0.07 -0.06 -0.01 -0.04 7.03 6.85 3a45A1 ASN 133 HD22 -0.08 0.01 0.05 -0.04 7.74 7.69 3a45A1 GLU 134 H -0.20 0.39 -0.42 -0.55 8.60 7.82 3a45A1 GLU 134 HA -0.11 0.03 0.47 -0.75 4.29 3.93 3a45A1 GLU 134 HB2 -0.22 0.20 0.08 -0.04 2.09 2.11 3a45A1 GLU 134 HB3 -0.12 -0.13 0.06 -0.04 1.99 1.76 3a45A1 GLU 134 HG2 -0.09 -0.06 -0.01 -0.04 2.34 2.14 3a45A1 GLU 134 HG3 -0.15 0.16 0.06 -0.04 2.34 2.38 3a45A1 LEU 135 H -0.17 0.32 -0.51 -0.55 8.37 7.46 3a45A1 LEU 135 HA -0.11 0.14 0.84 -0.75 4.35 4.46 3a45A1 LEU 135 HB2 -0.13 0.08 0.03 -0.04 1.64 1.58 3a45A1 LEU 135 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.47 3a45A1 LEU 135 HG -0.25 0.03 -0.16 -0.04 1.64 1.22 3a45A1 LEU 135 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 3a45A1 LEU 135 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 3a45A1 GLY 136 H -0.13 0.56 0.23 -0.55 8.43 8.55 3a45A1 GLY 136 HA2 -0.13 0.17 0.55 -0.51 4.01 4.09 3a45A1 GLY 136 HA3 -0.17 0.07 0.11 -0.51 4.01 3.50 3a45A1 PRO 137 HA -0.12 0.02 0.37 -0.51 4.44 4.20 3a45A1 PRO 137 HB2 -0.24 -0.00 -0.02 -0.04 2.28 1.98 3a45A1 PRO 137 HB3 -0.11 -0.02 0.05 -0.04 2.02 1.91 3a45A1 PRO 137 HG2 -0.16 0.04 0.11 -0.04 2.03 1.98 3a45A1 PRO 137 HG3 -0.11 0.04 0.10 -0.04 2.03 2.02 3a45A1 PRO 137 HD2 -0.26 0.35 0.16 -0.04 3.68 3.89 3a45A1 PRO 137 HD3 -0.15 0.18 0.17 -0.04 3.65 3.81 3a45A1 ASP 138 H -0.09 0.15 0.17 -0.55 8.40 8.08 3a45A1 ASP 138 HA -0.11 0.14 0.67 -0.75 4.63 4.58 3a45A1 ASP 138 HB2 -0.07 0.13 0.22 -0.04 2.71 2.95 3a45A1 ASP 138 HB3 -0.10 -0.04 0.27 -0.04 2.70 2.78 3a45A1 PHE 139 H -0.02 0.57 0.40 -0.55 8.34 8.74 3a45A1 PHE 139 HA 0.21 0.11 0.26 -0.75 4.62 4.44 3a45A1 PHE 139 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 3a45A1 PHE 139 HB3 0.12 0.01 -0.07 -0.04 3.06 3.07 3a45A1 PHE 139 HD2 0.19 -0.06 -0.17 -0.04 7.28 7.20 3a45A1 PHE 139 HE2 0.04 0.11 -0.14 -0.04 7.38 7.34 3a45A1 PHE 139 HZ 0.02 -0.03 -0.20 -0.04 7.32 7.07 3a45A1 LEU 140 H 0.01 -0.07 -0.36 -0.55 8.37 7.41 3a45A1 LEU 140 HA 0.07 0.23 0.70 -0.75 4.35 4.60 3a45A1 LEU 140 HB2 -0.09 -0.06 -0.04 -0.04 1.64 1.42 3a45A1 LEU 140 HB3 -0.25 -0.10 0.02 -0.04 1.64 1.27 3a45A1 LEU 140 HG -0.87 0.04 -0.39 -0.04 1.64 0.38 3a45A1 LEU 140 HD13 -0.12 0.03 -0.17 -0.04 0.93 0.63 3a45A1 LEU 140 HD23 -0.45 -0.01 -0.08 -0.04 0.89 0.31 3a45A1 LYS 141 H -0.28 -0.08 -0.04 -0.55 8.42 7.47 3a45A1 LYS 141 HA -0.76 0.16 0.60 -0.75 4.32 3.57 3a45A1 LYS 141 HB2 -0.25 -0.06 0.12 -0.04 1.87 1.63 3a45A1 LYS 141 HB3 -0.27 0.04 0.07 -0.04 1.79 1.59 3a45A1 LYS 141 HG2 -1.38 0.07 -0.03 -0.04 1.46 0.08 3a45A1 LYS 141 HG3 -0.87 -0.12 -0.09 -0.04 1.46 0.34 3a45A1 LYS 141 HD2 -0.32 0.01 -0.01 -0.04 1.69 1.32 3a45A1 LYS 141 HD3 -0.25 -0.11 0.01 -0.04 1.68 1.29 3a45A1 LYS 141 HE2 -0.12 -0.01 0.06 -0.04 2.99 2.88 3a45A1 LYS 141 HE3 -0.11 0.01 0.03 -0.04 2.99 2.88 3a45A1 ASN 142 H -0.02 0.73 0.01 -0.55 8.53 8.71 3a45A1 ASN 142 HA 0.04 0.09 0.75 -0.75 4.76 4.88 3a45A1 ASN 142 HB2 -0.01 -0.12 0.07 -0.04 2.88 2.78 3a45A1 ASN 142 HB3 0.10 0.06 -0.03 -0.04 2.79 2.88 3a45A1 ASN 142 HD21 -0.01 0.07 -0.04 -0.04 7.03 7.00 3a45A1 ASN 142 HD22 -0.03 -0.06 0.01 -0.04 7.74 7.62 3a45A1 ASP 143 H 0.12 0.19 0.15 -0.55 8.40 8.32 3a45A1 ASP 143 HA 0.46 0.24 0.71 -0.75 4.63 5.28 3a45A1 ASP 143 HB2 0.12 0.02 0.10 -0.04 2.71 2.91 3a45A1 ASP 143 HB3 0.14 0.02 0.07 -0.04 2.70 2.89 3a45A1 ASP 144 H 0.18 0.04 -0.25 -0.55 8.40 7.82 3a45A1 ASP 144 HA 0.22 0.26 0.87 -0.75 4.63 5.23 3a45A1 ASP 144 HB2 0.06 -0.03 0.11 -0.04 2.71 2.81 3a45A1 ASP 144 HB3 0.05 0.01 0.14 -0.04 2.70 2.87 3a45A1 ILE 145 H 0.12 0.24 -0.24 -0.55 8.25 7.82 3a45A1 ILE 145 HA -0.16 0.14 0.73 -0.75 4.18 4.13 3a45A1 ILE 145 HB -0.78 0.01 -0.03 -0.04 1.89 1.05 3a45A1 ILE 145 HG12 -0.04 -0.03 -0.15 -0.04 1.49 1.23 3a45A1 ILE 145 HG13 0.21 -0.02 -0.26 -0.04 1.21 1.09 3a45A1 ILE 145 HG23 -0.25 -0.00 -0.21 -0.04 0.93 0.43 3a45A1 ILE 145 HD13 0.16 0.03 -0.25 -0.04 0.88 0.78 3a45A1 ASP 146 H -0.21 0.23 0.15 -0.55 8.40 8.01 3a45A1 ASP 146 HA -0.33 0.14 0.81 -0.75 4.63 4.49 3a45A1 ASP 146 HB2 -0.13 0.08 0.05 -0.04 2.71 2.67 3a45A1 ASP 146 HB3 -0.12 0.06 0.22 -0.04 2.70 2.82 3a45A1 ILE 147 H -0.36 0.26 0.07 -0.55 8.25 7.68 3a45A1 ILE 147 HA -0.08 0.28 0.83 -0.75 4.18 4.45 3a45A1 ILE 147 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 3a45A1 ILE 147 HG12 -0.27 0.04 0.03 -0.04 1.49 1.25 3a45A1 ILE 147 HG13 -0.03 -0.04 -0.19 -0.04 1.21 0.91 3a45A1 ILE 147 HG23 -0.11 0.04 -0.17 -0.04 0.93 0.65 3a45A1 ILE 147 HD13 0.18 0.06 0.00 -0.04 0.88 1.08 3a45A1 SER 148 H -0.09 0.15 -0.33 -0.55 8.46 7.64 3a45A1 SER 148 HA -0.01 0.11 0.41 -0.75 4.49 4.24 3a45A1 SER 148 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 3a45A1 SER 148 HB3 -0.04 0.01 0.06 -0.04 3.93 3.92 3a45A1 LYS 149 H -0.02 0.19 -0.43 -0.55 8.42 7.61 3a45A1 LYS 149 HA -0.01 0.05 0.36 -0.75 4.32 3.97 3a45A1 LYS 149 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 3a45A1 LYS 149 HB3 0.06 0.07 -0.01 -0.04 1.79 1.86 3a45A1 LYS 149 HG2 0.26 -0.06 -0.05 -0.04 1.46 1.58 3a45A1 LYS 149 HG3 0.01 -0.05 0.06 -0.04 1.46 1.45 3a45A1 LYS 149 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 3a45A1 LYS 149 HD3 0.10 0.32 0.09 -0.04 1.68 2.16 3a45A1 LYS 149 HE2 0.40 -0.10 -0.01 -0.04 2.99 3.24 3a45A1 LYS 149 HE3 0.07 -0.07 0.01 -0.04 2.99 2.96 3a45A1 ILE 150 H 0.05 0.39 -0.64 -0.55 8.25 7.50 3a45A1 ILE 150 HA 0.18 0.01 0.29 -0.75 4.18 3.92 3a45A1 ILE 150 HB 0.05 0.07 0.06 -0.04 1.89 2.03 3a45A1 ILE 150 HG12 0.07 0.01 0.06 -0.04 1.49 1.59 3a45A1 ILE 150 HG13 0.06 -0.03 0.03 -0.04 1.21 1.23 3a45A1 ILE 150 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 3a45A1 ILE 150 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.84 3a45A1 LYS 151 H 0.03 0.43 -0.31 -0.55 8.42 8.01 3a45A1 LYS 151 HA 0.03 0.15 0.17 -0.75 4.32 3.91 3a45A1 LYS 151 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 3a45A1 LYS 151 HB3 -0.01 0.00 0.00 -0.04 1.79 1.75 3a45A1 LYS 151 HG2 0.02 0.12 -0.04 -0.04 1.46 1.52 3a45A1 LYS 151 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 3a45A1 LYS 151 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 3a45A1 LYS 151 HD3 0.01 -0.10 -0.02 -0.04 1.68 1.53 3a45A1 LYS 151 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 3a45A1 LYS 151 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3a45A1 LYS 152 H -0.05 0.27 -0.29 -0.55 8.42 7.79 3a45A1 LYS 152 HA -0.12 0.06 0.37 -0.75 4.32 3.88 3a45A1 LYS 152 HB2 -0.44 0.10 0.03 -0.04 1.87 1.52 3a45A1 LYS 152 HB3 -0.26 -0.04 0.14 -0.04 1.79 1.58 3a45A1 LYS 152 HG2 -0.09 0.01 0.07 -0.04 1.46 1.41 3a45A1 LYS 152 HG3 -0.13 -0.02 0.03 -0.04 1.46 1.31 3a45A1 LYS 152 HD2 -0.07 0.01 -0.14 -0.04 1.69 1.44 3a45A1 LYS 152 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.52 3a45A1 LYS 152 HE2 -0.11 0.01 0.02 -0.04 2.99 2.87 3a45A1 LYS 152 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.86 3a45A1 TYR 153 H 0.07 0.35 -0.73 -0.55 8.29 7.42 3a45A1 TYR 153 HA -0.01 0.18 1.01 -0.75 4.56 4.98 3a45A1 TYR 153 HB2 -0.01 0.10 0.12 -0.04 3.06 3.23 3a45A1 TYR 153 HB3 -0.01 -0.10 -0.03 -0.04 2.98 2.80 3a45A1 TYR 153 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.07 3a45A1 TYR 153 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 3a45A1 LYS 154 H 0.08 0.23 0.07 -0.55 8.42 8.24 3a45A1 LYS 154 HA 0.04 0.05 0.74 -0.75 4.32 4.39 3a45A1 LYS 154 HB2 0.03 0.01 0.20 -0.04 1.87 2.06 3a45A1 LYS 154 HB3 0.02 0.01 0.19 -0.04 1.79 1.96 3a45A1 LYS 154 HG2 0.01 0.03 -0.06 -0.04 1.46 1.41 3a45A1 LYS 154 HG3 0.00 0.04 -0.05 -0.04 1.46 1.42 3a45A1 LYS 154 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 3a45A1 LYS 154 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 3a45A1 LYS 154 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3a45A1 LYS 154 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3a45A1 GLN 155 H 0.07 0.29 -0.36 -0.55 8.47 7.92 3a45A1 GLN 155 HA 0.01 0.25 0.88 -0.75 4.36 4.75 3a45A1 GLN 155 HB2 -0.01 -0.01 -0.08 -0.04 2.15 2.01 3a45A1 GLN 155 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3a45A1 GLN 155 HG2 0.04 0.11 -0.18 -0.04 2.40 2.33 3a45A1 GLN 155 HG3 0.10 -0.20 -0.42 -0.04 2.39 1.83 3a45A1 GLN 155 HE21 0.06 0.02 -0.04 -0.04 6.97 6.97 3a45A1 GLN 155 HE22 0.15 -0.01 -0.05 -0.04 7.69 7.74 3a45A1 PRO 156 HA -0.04 0.29 0.07 -0.51 4.44 4.25 3a45A1 PRO 156 HB2 -0.10 -0.22 0.06 -0.04 2.28 1.98 3a45A1 PRO 156 HB3 -0.14 0.12 0.10 -0.04 2.02 2.06 3a45A1 PRO 156 HG2 -0.04 0.04 0.06 -0.04 2.03 2.04 3a45A1 PRO 156 HG3 -0.02 0.16 0.08 -0.04 2.03 2.21 3a45A1 PRO 156 HD2 -0.03 0.05 0.18 -0.04 3.68 3.83 3a45A1 PRO 156 HD3 -0.01 0.19 0.21 -0.04 3.65 4.01 3a45A1 ILE 157 H -0.06 0.72 0.16 -0.55 8.25 8.52 3a45A1 ILE 157 HA -0.03 0.03 0.41 -0.75 4.18 3.83 3a45A1 ILE 157 HB -0.01 0.14 0.02 -0.04 1.89 1.99 3a45A1 ILE 157 HG12 -0.02 -0.11 -0.08 -0.04 1.49 1.24 3a45A1 ILE 157 HG13 0.00 -0.02 0.04 -0.04 1.21 1.19 3a45A1 ILE 157 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 3a45A1 ILE 157 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 3a45A1 VAL 158 H -0.13 0.44 -0.17 -0.55 8.24 7.83 3a45A1 VAL 158 HA -0.08 0.07 0.35 -0.75 4.13 3.71 3a45A1 VAL 158 HB -0.20 0.02 0.07 -0.04 2.12 1.97 3a45A1 VAL 158 HG13 -0.21 0.04 -0.11 -0.04 0.97 0.64 3a45A1 VAL 158 HG23 -0.11 -0.01 -0.11 -0.04 0.95 0.67 3a45A1 ALA 159 H -0.09 0.28 -0.37 -0.55 8.40 7.67 3a45A1 ALA 159 HA -0.07 0.04 0.41 -0.75 4.34 3.96 3a45A1 ALA 159 HB3 -0.07 0.04 0.02 -0.04 1.41 1.36 3a45A1 LEU 160 H -0.07 0.36 -0.22 -0.55 8.37 7.89 3a45A1 LEU 160 HA -0.14 0.01 0.43 -0.75 4.35 3.89 3a45A1 LEU 160 HB2 -0.04 0.12 0.11 -0.04 1.64 1.79 3a45A1 LEU 160 HB3 -0.09 -0.04 0.00 -0.04 1.64 1.47 3a45A1 LEU 160 HG -0.08 0.13 -0.08 -0.04 1.64 1.58 3a45A1 LEU 160 HD13 0.02 -0.02 0.02 -0.04 0.93 0.92 3a45A1 LEU 160 HD23 -0.34 -0.03 -0.06 -0.04 0.89 0.42 3a45A1 LEU 161 H -0.04 0.45 -0.21 -0.55 8.37 8.02 3a45A1 LEU 161 HA 0.07 0.08 0.56 -0.75 4.35 4.30 3a45A1 LEU 161 HB2 -0.04 0.04 0.03 -0.04 1.64 1.63 3a45A1 LEU 161 HB3 -0.07 -0.10 -0.01 -0.04 1.64 1.42 3a45A1 LEU 161 HG -0.02 0.19 0.00 -0.04 1.64 1.77 3a45A1 LEU 161 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 3a45A1 LEU 161 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 3a45A1 MET 162 H -0.04 0.28 -0.28 -0.55 8.47 7.88 3a45A1 MET 162 HA -0.03 0.04 0.44 -0.75 4.52 4.21 3a45A1 MET 162 HB2 -0.05 0.04 0.12 -0.04 2.15 2.22 3a45A1 MET 162 HB3 -0.04 -0.08 -0.02 -0.04 2.03 1.85 3a45A1 MET 162 HG2 -0.05 0.14 0.02 -0.04 2.63 2.70 3a45A1 MET 162 HG3 -0.05 -0.11 -0.09 -0.04 2.56 2.27 3a45A1 MET 162 HE3 -0.03 -0.02 -0.08 -0.04 2.10 1.93 3a45A1 ASP 163 H -0.04 0.27 -0.31 -0.55 8.40 7.77 3a45A1 ASP 163 HA -0.05 -0.02 0.49 -0.75 4.63 4.30 3a45A1 ASP 163 HB2 -0.09 0.14 0.16 -0.04 2.71 2.89 3a45A1 ASP 163 HB3 -0.08 0.13 0.13 -0.04 2.70 2.84 3a45A1 GLN 164 H -0.04 0.09 0.22 -0.55 8.47 8.19 3a45A1 GLN 164 HA -0.02 0.34 0.92 -0.75 4.36 4.84 3a45A1 GLN 164 HB2 -0.05 0.05 0.12 -0.04 2.15 2.24 3a45A1 GLN 164 HB3 -0.05 -0.09 0.23 -0.04 2.02 2.07 3a45A1 GLN 164 HG2 -0.03 0.09 0.08 -0.04 2.40 2.51 3a45A1 GLN 164 HG3 -0.02 -0.04 0.08 -0.04 2.39 2.37 3a45A1 GLN 164 HE21 0.00 0.20 0.08 -0.04 6.97 7.21 3a45A1 GLN 164 HE22 -0.01 0.46 -0.01 -0.04 7.69 8.08 3a45A1 LYS 165 H -0.07 -0.10 -0.09 -0.55 8.42 7.61 3a45A1 LYS 165 HA -0.10 0.16 0.98 -0.75 4.32 4.60 3a45A1 LYS 165 HB2 -0.08 0.30 -0.03 -0.04 1.87 2.02 3a45A1 LYS 165 HB3 -0.07 -0.15 0.08 -0.04 1.79 1.61 3a45A1 LYS 165 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 3a45A1 LYS 165 HG3 -0.05 -0.04 -0.38 -0.04 1.46 0.95 3a45A1 LYS 165 HD2 -0.08 -0.09 -0.27 -0.04 1.69 1.21 3a45A1 LYS 165 HD3 -0.09 0.14 -0.57 -0.04 1.68 1.12 3a45A1 LYS 165 HE2 -0.06 -0.04 -0.08 -0.04 2.99 2.77 3a45A1 LYS 165 HE3 -0.05 -0.09 -0.15 -0.04 2.99 2.66 3a45A1 LYS 166 H -0.10 -0.03 0.04 -0.55 8.42 7.78 3a45A1 LYS 166 HA -0.04 0.08 0.30 -0.75 4.32 3.91 3a45A1 LYS 166 HB2 -0.22 0.01 0.13 -0.04 1.87 1.75 3a45A1 LYS 166 HB3 -0.41 0.04 -0.04 -0.04 1.79 1.34 3a45A1 LYS 166 HG2 -0.20 0.05 0.02 -0.04 1.46 1.29 3a45A1 LYS 166 HG3 -0.14 -0.07 0.07 -0.04 1.46 1.28 3a45A1 LYS 166 HD2 -0.28 -0.01 0.02 -0.04 1.69 1.39 3a45A1 LYS 166 HD3 -0.81 0.01 -0.02 -0.04 1.68 0.82 3a45A1 LYS 166 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.88 3a45A1 LYS 166 HE3 -0.09 -0.01 0.00 -0.04 2.99 2.85 3a45A1 ILE 167 H -0.05 0.08 -0.16 -0.55 8.25 7.56 3a45A1 ILE 167 HA -0.02 0.22 1.00 -0.75 4.18 4.62 3a45A1 ILE 167 HB 0.15 0.09 0.02 -0.04 1.89 2.11 3a45A1 ILE 167 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.39 3a45A1 ILE 167 HG13 0.06 -0.01 -0.16 -0.04 1.21 1.07 3a45A1 ILE 167 HG23 0.24 -0.02 -0.19 -0.04 0.93 0.92 3a45A1 ILE 167 HD13 -0.06 -0.03 -0.35 -0.04 0.88 0.40 3a45A1 GLY 168 H -0.09 0.25 0.02 -0.55 8.43 8.06 3a45A1 GLY 168 HA2 -0.52 0.11 0.34 -0.51 4.01 3.42 3a45A1 GLY 168 HA3 -1.86 -0.01 0.24 -0.51 4.01 1.87 3a45A1 SER 169 H -0.43 0.74 0.19 -0.55 8.46 8.41 3a45A1 SER 169 HA -0.03 0.25 1.13 -0.75 4.49 5.08 3a45A1 SER 169 HB2 -0.05 -0.20 0.15 -0.04 3.95 3.82 3a45A1 SER 169 HB3 -0.10 0.24 0.09 -0.04 3.93 4.11 3a45A1 GLY 170 H 0.02 0.29 0.20 -0.55 8.43 8.39 3a45A1 GLY 170 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 3a45A1 GLY 170 HA3 0.05 0.17 0.98 -0.51 4.01 4.69 3a45A1 LEU 171 H 0.18 0.26 -0.12 -0.55 8.37 8.15 3a45A1 LEU 171 HA -0.09 -0.07 0.59 -0.75 4.35 4.03 3a45A1 LEU 171 HB2 0.09 0.28 0.13 -0.04 1.64 2.10 3a45A1 LEU 171 HB3 -0.06 0.03 -0.09 -0.04 1.64 1.48 3a45A1 LEU 171 HG -0.14 -0.08 -0.10 -0.04 1.64 1.28 3a45A1 LEU 171 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3a45A1 LEU 171 HD23 -0.48 0.02 -0.05 -0.04 0.89 0.34 3a45A1 GLY 172 H -0.25 -0.05 0.24 -0.55 8.43 7.81 3a45A1 GLY 172 HA2 -0.10 0.39 0.91 -0.51 4.01 4.70 3a45A1 GLY 172 HA3 -0.21 -0.00 0.39 -0.51 4.01 3.68 3a45A1 ASN 173 H -0.09 0.24 0.16 -0.55 8.53 8.29 3a45A1 ASN 173 HA -0.01 0.14 0.38 -0.75 4.76 4.51 3a45A1 ASN 173 HB2 0.02 0.07 0.13 -0.04 2.88 3.06 3a45A1 ASN 173 HB3 0.07 -0.00 0.10 -0.04 2.79 2.92 3a45A1 ASN 173 HD21 0.20 0.35 0.14 -0.04 7.03 7.68 3a45A1 ASN 173 HD22 0.33 -0.03 0.02 -0.04 7.74 8.02 3a45A1 TYR 174 H -0.27 0.07 -0.09 -0.55 8.29 7.45 3a45A1 TYR 174 HA -0.40 0.18 0.74 -0.75 4.56 4.32 3a45A1 TYR 174 HB2 -0.95 0.04 0.08 -0.04 3.06 2.19 3a45A1 TYR 174 HB3 -1.28 0.06 0.07 -0.04 2.98 1.78 3a45A1 TYR 174 HD2 -0.16 0.01 -0.21 -0.04 7.15 6.75 3a45A1 TYR 174 HE2 -0.51 0.02 -0.05 -0.04 6.85 6.27 3a45A1 LEU 175 H -0.66 0.00 -0.11 -0.55 8.37 7.06 3a45A1 LEU 175 HA 0.08 0.12 0.43 -0.75 4.35 4.22 3a45A1 LEU 175 HB2 -0.31 -0.21 0.20 -0.04 1.64 1.27 3a45A1 LEU 175 HB3 -0.12 0.12 -0.02 -0.04 1.64 1.57 3a45A1 LEU 175 HG -1.10 -0.08 0.05 -0.04 1.64 0.47 3a45A1 LEU 175 HD13 -0.20 0.02 0.04 -0.04 0.93 0.75 3a45A1 LEU 175 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.80 3a45A1 VAL 176 H -0.09 0.55 -0.12 -0.55 8.24 8.03 3a45A1 VAL 176 HA -0.02 0.06 0.33 -0.75 4.13 3.75 3a45A1 VAL 176 HB -0.02 0.05 0.01 -0.04 2.12 2.12 3a45A1 VAL 176 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 3a45A1 VAL 176 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.67 3a45A1 ALA 177 H 0.10 0.23 -0.39 -0.55 8.40 7.79 3a45A1 ALA 177 HA 0.14 0.10 0.48 -0.75 4.34 4.31 3a45A1 ALA 177 HB3 0.30 0.04 0.21 -0.04 1.41 1.93 3a45A1 GLU 178 H 0.25 0.56 -0.03 -0.55 8.60 8.84 3a45A1 GLU 178 HA 0.26 -0.04 0.50 -0.75 4.29 4.26 3a45A1 GLU 178 HB2 0.42 0.09 0.19 -0.04 2.09 2.75 3a45A1 GLU 178 HB3 0.30 0.01 0.10 -0.04 1.99 2.35 3a45A1 GLU 178 HG2 0.51 0.19 0.19 -0.04 2.34 3.19 3a45A1 GLU 178 HG3 0.84 0.02 0.03 -0.04 2.34 3.18 3a45A1 ILE 179 H 0.14 0.64 -0.13 -0.55 8.25 8.35 3a45A1 ILE 179 HA 0.10 0.05 0.46 -0.75 4.18 4.04 3a45A1 ILE 179 HB 0.04 0.05 0.10 -0.04 1.89 2.04 3a45A1 ILE 179 HG12 0.16 0.13 -0.05 -0.04 1.49 1.69 3a45A1 ILE 179 HG13 0.15 -0.01 0.06 -0.04 1.21 1.37 3a45A1 ILE 179 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.70 3a45A1 ILE 179 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.71 3a45A1 LEU 180 H 0.07 0.58 -0.12 -0.55 8.37 8.35 3a45A1 LEU 180 HA 0.02 0.03 0.42 -0.75 4.35 4.06 3a45A1 LEU 180 HB2 0.06 0.09 0.13 -0.04 1.64 1.89 3a45A1 LEU 180 HB3 0.03 0.16 0.02 -0.04 1.64 1.80 3a45A1 LEU 180 HG 0.00 0.03 0.02 -0.04 1.64 1.65 3a45A1 LEU 180 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 3a45A1 LEU 180 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 3a45A1 TYR 181 H 0.17 0.32 -0.42 -0.55 8.29 7.81 3a45A1 TYR 181 HA 0.02 0.02 0.49 -0.75 4.56 4.34 3a45A1 TYR 181 HB2 0.08 0.03 0.11 -0.04 3.06 3.24 3a45A1 TYR 181 HB3 -0.01 0.12 0.18 -0.04 2.98 3.23 3a45A1 TYR 181 HD2 0.00 -0.02 0.03 -0.04 7.15 7.11 3a45A1 TYR 181 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.77 3a45A1 ARG 182 H -0.21 0.45 -0.03 -0.55 8.46 8.11 3a45A1 ARG 182 HA -0.93 0.02 0.43 -0.75 4.34 3.10 3a45A1 ARG 182 HB2 -0.78 0.10 0.16 -0.04 1.90 1.34 3a45A1 ARG 182 HB3 -2.62 -0.03 0.08 -0.04 1.80 -0.81 3a45A1 ARG 182 HG2 -0.24 0.12 0.20 -0.04 1.67 1.71 3a45A1 ARG 182 HG3 -0.13 -0.05 0.06 -0.04 1.67 1.51 3a45A1 ARG 182 HD2 -0.83 0.00 0.05 -0.04 3.22 2.40 3a45A1 ARG 182 HD3 -0.54 -0.02 0.06 -0.04 3.22 2.67 3a45A1 ALA 183 H -0.33 0.37 -0.33 -0.55 8.40 7.57 3a45A1 ALA 183 HA -0.24 0.11 0.54 -0.75 4.34 4.00 3a45A1 ALA 183 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 3a45A1 LYS 184 H -0.24 0.33 -0.80 -0.55 8.42 7.15 3a45A1 LYS 184 HA -0.03 -0.02 0.15 -0.75 4.32 3.67 3a45A1 LYS 184 HB2 -0.04 0.05 -0.05 -0.04 1.87 1.79 3a45A1 LYS 184 HB3 -0.01 0.16 0.24 -0.04 1.79 2.13 3a45A1 LYS 184 HG2 -0.19 -0.03 -0.00 -0.04 1.46 1.21 3a45A1 LYS 184 HG3 -0.22 0.10 -0.25 -0.04 1.46 1.06 3a45A1 LYS 184 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 3a45A1 LYS 184 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 3a45A1 LYS 184 HE2 -0.12 0.05 0.01 -0.04 2.99 2.88 3a45A1 LYS 184 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.85 3a45A1 ILE 185 H 0.01 0.44 -0.23 -0.55 8.25 7.93 3a45A1 ILE 185 HA 0.04 0.23 0.98 -0.75 4.18 4.68 3a45A1 ILE 185 HB 0.01 -0.08 -0.02 -0.04 1.89 1.76 3a45A1 ILE 185 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 3a45A1 ILE 185 HG13 0.02 0.26 -0.28 -0.04 1.21 1.16 3a45A1 ILE 185 HG23 0.00 0.02 -0.18 -0.04 0.93 0.74 3a45A1 ILE 185 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 3a45A1 ASP 186 H 0.05 0.48 -0.07 -0.55 8.40 8.31 3a45A1 ASP 186 HA -0.01 0.12 0.23 -0.75 4.63 4.21 3a45A1 ASP 186 HB2 0.17 0.09 -0.53 -0.04 2.71 2.40 3a45A1 ASP 186 HB3 0.02 -0.01 -0.26 -0.04 2.70 2.40 3a45A1 PRO 187 HA -0.26 0.07 0.32 -0.51 4.44 4.06 3a45A1 PRO 187 HB2 -1.05 0.01 -0.03 -0.04 2.28 1.17 3a45A1 PRO 187 HB3 -0.49 -0.02 0.02 -0.04 2.02 1.49 3a45A1 PRO 187 HG2 -1.21 0.04 -0.06 -0.04 2.03 0.77 3a45A1 PRO 187 HG3 -0.31 0.11 0.01 -0.04 2.03 1.80 3a45A1 PRO 187 HD2 -1.94 0.07 0.09 -0.04 3.68 1.86 3a45A1 PRO 187 HD3 -0.25 0.24 0.15 -0.04 3.65 3.74 3a45A1 HIS 188 H -0.29 0.10 -0.37 -0.55 8.41 7.31 3a45A1 HIS 188 HA -0.16 0.05 0.45 -0.75 4.63 4.22 3a45A1 HIS 188 HB2 -0.14 0.01 -0.08 -0.04 3.26 3.01 3a45A1 HIS 188 HB3 -0.09 0.03 0.04 -0.04 3.20 3.13 3a45A1 HIS 188 HD2 -0.07 0.04 -0.02 -0.04 6.97 6.87 3a45A1 HIS 188 HE1 -0.15 0.02 -0.05 -0.04 7.75 7.53 3a45A1 LYS 189 H -0.06 0.45 -0.35 -0.55 8.42 7.90 3a45A1 LYS 189 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 3a45A1 LYS 189 HB2 -0.00 -0.06 0.11 -0.04 1.87 1.88 3a45A1 LYS 189 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 3a45A1 LYS 189 HG2 0.01 0.13 -0.25 -0.04 1.46 1.31 3a45A1 LYS 189 HG3 0.01 -0.05 0.04 -0.04 1.46 1.43 3a45A1 LYS 189 HD2 0.02 0.03 0.08 -0.04 1.69 1.79 3a45A1 LYS 189 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 3a45A1 LYS 189 HE2 0.02 -0.07 -0.38 -0.04 2.99 2.52 3a45A1 LYS 189 HE3 0.02 0.09 -0.03 -0.04 2.99 3.03 3a45A1 LEU 190 H 0.01 0.08 0.14 -0.55 8.37 8.06 3a45A1 LEU 190 HA 0.01 0.19 0.14 -0.75 4.35 3.93 3a45A1 LEU 190 HB2 0.02 -0.01 0.06 -0.04 1.64 1.66 3a45A1 LEU 190 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.51 3a45A1 LEU 190 HG 0.02 -0.00 -0.47 -0.04 1.64 1.14 3a45A1 LEU 190 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 3a45A1 LEU 190 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3a45A1 GLY 191 H 0.03 0.46 0.28 -0.55 8.43 8.66 3a45A1 GLY 191 HA2 0.04 -0.04 0.39 -0.51 4.01 3.88 3a45A1 GLY 191 HA3 0.07 0.19 0.47 -0.51 4.01 4.23 3a45A1 SER 192 H 0.05 0.37 0.10 -0.55 8.46 8.44 3a45A1 SER 192 HA 0.02 0.08 0.48 -0.75 4.49 4.31 3a45A1 SER 192 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 3a45A1 SER 192 HB3 0.01 0.07 -0.12 -0.04 3.93 3.86 3a45A1 ASN 193 H 0.02 0.32 -0.80 -0.55 8.53 7.52 3a45A1 ASN 193 HA 0.01 0.18 0.88 -0.75 4.76 5.08 3a45A1 ASN 193 HB2 0.02 0.05 0.03 -0.04 2.88 2.93 3a45A1 ASN 193 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 3a45A1 ASN 193 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3a45A1 ASN 193 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65 3a45A1 LEU 194 H 0.02 0.56 -0.06 -0.55 8.37 8.35 3a45A1 LEU 194 HA 0.03 0.05 0.61 -0.75 4.35 4.28 3a45A1 LEU 194 HB2 0.03 0.10 0.05 -0.04 1.64 1.79 3a45A1 LEU 194 HB3 0.04 -0.10 -0.04 -0.04 1.64 1.50 3a45A1 LEU 194 HG 0.03 0.14 -0.04 -0.04 1.64 1.72 3a45A1 LEU 194 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 3a45A1 LEU 194 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3a45A1 THR 195 H 0.03 0.08 0.19 -0.55 8.28 8.03 3a45A1 THR 195 HA 0.02 0.24 0.62 -0.75 4.39 4.51 3a45A1 THR 195 HB 0.02 -0.07 0.15 -0.04 4.32 4.39 3a45A1 THR 195 HG23 0.02 0.07 0.06 -0.04 1.22 1.33 3a45A1 ASP 196 H 0.02 0.24 0.17 -0.55 8.40 8.28 3a45A1 ASP 196 HA 0.03 0.10 0.36 -0.75 4.63 4.37 3a45A1 ASP 196 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 3a45A1 ASP 196 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 3a45A1 GLN 197 H 0.03 0.08 -0.26 -0.55 8.47 7.77 3a45A1 GLN 197 HA 0.04 0.10 0.42 -0.75 4.36 4.17 3a45A1 GLN 197 HB2 0.03 0.01 0.10 -0.04 2.15 2.24 3a45A1 GLN 197 HB3 0.03 0.00 0.05 -0.04 2.02 2.07 3a45A1 GLN 197 HG2 0.03 0.01 0.04 -0.04 2.40 2.43 3a45A1 GLN 197 HG3 0.02 0.05 0.00 -0.04 2.39 2.42 3a45A1 GLN 197 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 3a45A1 GLN 197 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3a45A1 GLU 198 H 0.05 0.08 -0.15 -0.55 8.60 8.03 3a45A1 GLU 198 HA 0.08 0.09 0.39 -0.75 4.29 4.09 3a45A1 GLU 198 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 3a45A1 GLU 198 HB3 0.06 0.06 0.04 -0.04 1.99 2.11 3a45A1 GLU 198 HG2 0.05 0.11 0.06 -0.04 2.34 2.51 3a45A1 GLU 198 HG3 0.04 -0.12 0.11 -0.04 2.34 2.33 3a45A1 ILE 199 H 0.06 0.47 -0.36 -0.55 8.25 7.88 3a45A1 ILE 199 HA 0.09 0.03 0.34 -0.75 4.18 3.89 3a45A1 ILE 199 HB 0.05 0.20 0.14 -0.04 1.89 2.23 3a45A1 ILE 199 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.39 3a45A1 ILE 199 HG13 0.04 0.25 -0.19 -0.04 1.21 1.27 3a45A1 ILE 199 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.71 3a45A1 ILE 199 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 3a45A1 GLU 200 H 0.09 0.50 -0.10 -0.55 8.60 8.54 3a45A1 GLU 200 HA 0.20 -0.01 0.40 -0.75 4.29 4.12 3a45A1 GLU 200 HB2 0.08 0.00 0.16 -0.04 2.09 2.29 3a45A1 GLU 200 HB3 0.08 0.17 0.22 -0.04 1.99 2.42 3a45A1 GLU 200 HG2 0.09 -0.00 -0.15 -0.04 2.34 2.23 3a45A1 GLU 200 HG3 0.12 -0.03 0.04 -0.04 2.34 2.43 3a45A1 ASN 201 H 0.12 0.59 -0.11 -0.55 8.53 8.58 3a45A1 ASN 201 HA 0.11 0.00 0.40 -0.75 4.76 4.52 3a45A1 ASN 201 HB2 0.11 -0.01 0.08 -0.04 2.88 3.02 3a45A1 ASN 201 HB3 0.15 0.08 0.16 -0.04 2.79 3.14 3a45A1 ASN 201 HD21 0.22 0.03 0.01 -0.04 7.03 7.25 3a45A1 ASN 201 HD22 0.17 0.06 -0.01 -0.04 7.74 7.91 3a45A1 LEU 202 H 0.19 0.74 -0.14 -0.55 8.37 8.62 3a45A1 LEU 202 HA 0.28 0.00 0.42 -0.75 4.35 4.30 3a45A1 LEU 202 HB2 0.14 0.07 0.09 -0.04 1.64 1.90 3a45A1 LEU 202 HB3 0.17 0.09 0.18 -0.04 1.64 2.04 3a45A1 LEU 202 HG 0.13 -0.05 -0.23 -0.04 1.64 1.45 3a45A1 LEU 202 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.90 3a45A1 LEU 202 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 3a45A1 TRP 203 H 0.35 0.70 -0.04 -0.55 7.97 8.44 3a45A1 TRP 203 HA 0.01 -0.04 0.37 -0.75 4.62 4.20 3a45A1 TRP 203 HB2 0.04 -0.03 0.13 -0.04 3.23 3.33 3a45A1 TRP 203 HB3 0.04 0.18 0.19 -0.04 3.23 3.60 3a45A1 TRP 203 HD1 0.02 -0.01 -0.00 -0.04 7.22 7.19 3a45A1 TRP 203 HE1 0.01 0.02 0.00 -0.04 10.20 10.20 3a45A1 TRP 203 HE3 0.02 -0.05 0.08 -0.04 7.59 7.60 3a45A1 TRP 203 HZ2 0.05 0.04 -0.17 -0.04 7.44 7.32 3a45A1 TRP 203 HZ3 0.27 -0.02 -0.02 -0.04 7.13 7.31 3a45A1 TRP 203 HH2 0.17 0.20 -0.01 -0.04 7.19 7.51 3a45A1 TYR 204 H 0.18 0.51 -0.26 -0.55 8.29 8.17 3a45A1 TYR 204 HA -0.53 0.01 0.39 -0.75 4.56 3.68 3a45A1 TYR 204 HB2 -0.24 0.01 0.12 -0.04 3.06 2.91 3a45A1 TYR 204 HB3 -0.36 0.22 0.18 -0.04 2.98 2.97 3a45A1 TYR 204 HD2 -1.23 0.03 -0.09 -0.04 7.15 5.82 3a45A1 TYR 204 HE2 -1.14 0.01 -0.03 -0.04 6.85 5.65 3a45A1 TRP 205 H 0.15 0.52 -0.10 -0.55 7.97 7.99 3a45A1 TRP 205 HA -0.12 -0.00 0.52 -0.75 4.62 4.26 3a45A1 TRP 205 HB2 0.02 0.14 0.14 -0.04 3.23 3.49 3a45A1 TRP 205 HB3 -0.01 -0.10 0.09 -0.04 3.23 3.17 3a45A1 TRP 205 HD1 0.07 0.17 -0.06 -0.04 7.22 7.35 3a45A1 TRP 205 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.08 3a45A1 TRP 205 HE3 -0.30 -0.10 0.06 -0.04 7.59 7.21 3a45A1 TRP 205 HZ2 -0.12 0.01 0.00 -0.04 7.44 7.30 3a45A1 TRP 205 HZ3 -1.25 -0.04 0.00 -0.04 7.13 5.80 3a45A1 TRP 205 HH2 -0.28 -0.01 0.01 -0.04 7.19 6.87 3a45A1 ILE 206 H -0.00 0.56 -0.21 -0.55 8.25 8.06 3a45A1 ILE 206 HA -0.01 -0.05 0.47 -0.75 4.18 3.83 3a45A1 ILE 206 HB -0.00 0.18 0.15 -0.04 1.89 2.17 3a45A1 ILE 206 HG12 -0.15 -0.11 -0.04 -0.04 1.49 1.15 3a45A1 ILE 206 HG13 0.06 0.23 -0.03 -0.04 1.21 1.43 3a45A1 ILE 206 HG23 -0.26 -0.01 -0.14 -0.04 0.93 0.48 3a45A1 ILE 206 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.59 3a45A1 LYS 207 H -0.62 0.52 -0.05 -0.55 8.42 7.72 3a45A1 LYS 207 HA -0.78 0.08 0.43 -0.75 4.32 3.30 3a45A1 LYS 207 HB2 -0.93 0.14 0.18 -0.04 1.87 1.23 3a45A1 LYS 207 HB3 -1.08 -0.03 0.05 -0.04 1.79 0.69 3a45A1 LYS 207 HG2 -1.95 0.04 0.08 -0.04 1.46 -0.41 3a45A1 LYS 207 HG3 -2.11 0.13 0.13 -0.04 1.46 -0.43 3a45A1 LYS 207 HD2 -0.80 -0.06 0.04 -0.04 1.69 0.83 3a45A1 LYS 207 HD3 -1.49 -0.00 0.02 -0.04 1.68 0.17 3a45A1 LYS 207 HE2 -1.60 0.07 -0.21 -0.04 2.99 1.21 3a45A1 LYS 207 HE3 -0.81 0.01 0.02 -0.04 2.99 2.17 3a45A1 TYR 208 H -0.36 0.47 -0.16 -0.55 8.29 7.68 3a45A1 TYR 208 HA -0.29 0.07 0.34 -0.75 4.56 3.93 3a45A1 TYR 208 HB2 -0.91 0.14 0.10 -0.04 3.06 2.35 3a45A1 TYR 208 HB3 -0.04 0.01 0.19 -0.04 2.98 3.10 3a45A1 TYR 208 HD2 -0.14 0.02 -0.20 -0.04 7.15 6.78 3a45A1 TYR 208 HE2 0.10 0.01 -0.06 -0.04 6.85 6.87 3a45A1 GLU 209 H 0.27 0.72 -0.04 -0.55 8.60 8.99 3a45A1 GLU 209 HA 0.42 -0.00 0.43 -0.75 4.29 4.38 3a45A1 GLU 209 HB2 0.21 0.12 0.18 -0.04 2.09 2.56 3a45A1 GLU 209 HB3 0.38 -0.14 0.01 -0.04 1.99 2.20 3a45A1 GLU 209 HG2 0.46 0.13 0.12 -0.04 2.34 3.01 3a45A1 GLU 209 HG3 0.27 -0.07 -0.07 -0.04 2.34 2.43 3a45A1 THR 210 H 0.08 0.70 -0.11 -0.55 8.28 8.40 3a45A1 THR 210 HA 0.07 -0.12 0.40 -0.75 4.39 3.99 3a45A1 THR 210 HB 0.06 -0.13 -0.03 -0.04 4.32 4.17 3a45A1 THR 210 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 3a45A1 LYS 211 H 0.08 0.55 -0.25 -0.55 8.42 8.24 3a45A1 LYS 211 HA 0.16 -0.01 0.38 -0.75 4.32 4.10 3a45A1 LYS 211 HB2 0.09 0.06 0.10 -0.04 1.87 2.09 3a45A1 LYS 211 HB3 -0.09 0.08 0.13 -0.04 1.79 1.88 3a45A1 LYS 211 HG2 -0.01 -0.07 -0.14 -0.04 1.46 1.19 3a45A1 LYS 211 HG3 0.08 -0.03 0.03 -0.04 1.46 1.49 3a45A1 LYS 211 HD2 -0.04 0.11 0.10 -0.04 1.69 1.82 3a45A1 LYS 211 HD3 -0.17 -0.13 -0.04 -0.04 1.68 1.29 3a45A1 LYS 211 HE2 -0.17 0.37 0.18 -0.04 2.99 3.33 3a45A1 LYS 211 HE3 -0.06 -0.16 0.04 -0.04 2.99 2.77 3a45A1 LEU 212 H 0.05 0.47 -0.14 -0.55 8.37 8.21 3a45A1 LEU 212 HA 0.03 0.13 0.35 -0.75 4.35 4.11 3a45A1 LEU 212 HB2 0.05 0.20 0.14 -0.04 1.64 1.99 3a45A1 LEU 212 HB3 0.47 -0.07 0.02 -0.04 1.64 2.02 3a45A1 LEU 212 HG -0.06 -0.01 -0.05 -0.04 1.64 1.47 3a45A1 LEU 212 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 3a45A1 LEU 212 HD23 0.07 0.01 -0.29 -0.04 0.89 0.64 3a45A1 ALA 213 H 0.23 0.70 -0.08 -0.55 8.40 8.70 3a45A1 ALA 213 HA -0.10 -0.09 0.38 -0.75 4.34 3.78 3a45A1 ALA 213 HB3 -0.12 -0.02 0.10 -0.04 1.41 1.33 3a45A1 TYR 214 H 0.20 0.70 -0.06 -0.55 8.29 8.57 3a45A1 TYR 214 HA 0.03 -0.08 0.37 -0.75 4.56 4.13 3a45A1 TYR 214 HB2 0.04 -0.15 0.13 -0.04 3.06 3.04 3a45A1 TYR 214 HB3 0.06 0.16 0.15 -0.04 2.98 3.31 3a45A1 TYR 214 HD2 0.08 0.05 0.03 -0.04 7.15 7.27 3a45A1 TYR 214 HE2 0.02 0.10 -0.04 -0.04 6.85 6.88 3a45A1 ASP 215 H 0.08 0.44 -0.30 -0.55 8.40 8.07 3a45A1 ASP 215 HA -0.22 0.07 0.53 -0.75 4.63 4.26 3a45A1 ASP 215 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 3a45A1 ASP 215 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.66 3a45A1 SER 216 H -0.01 0.27 -0.41 -0.55 8.46 7.77 3a45A1 SER 216 HA -0.07 0.09 0.51 -0.75 4.49 4.27 3a45A1 SER 216 HB2 -0.02 0.17 0.12 -0.04 3.95 4.19 3a45A1 SER 216 HB3 -0.09 -0.30 0.13 -0.04 3.93 3.63 3a45A1 ASN 217 H -0.23 -0.03 0.20 -0.55 8.53 7.92 3a45A1 ASN 217 HA -0.03 0.33 0.94 -0.75 4.76 5.25 3a45A1 ASN 217 HB2 -0.09 -0.06 0.07 -0.04 2.88 2.76 3a45A1 ASN 217 HB3 0.04 -0.02 0.05 -0.04 2.79 2.82 3a45A1 ASN 217 HD21 -0.03 0.10 0.00 -0.04 7.03 7.06 3a45A1 ASN 217 HD22 -0.03 -0.10 0.01 -0.04 7.74 7.58 3a45A1 HIS 218 H -0.36 0.03 0.03 -0.55 8.41 7.56 3a45A1 HIS 218 HA 0.04 0.05 0.58 -0.75 4.63 4.55 3a45A1 HIS 218 HB2 0.02 -0.02 0.14 -0.04 3.26 3.35 3a45A1 HIS 218 HB3 0.02 0.16 -0.08 -0.04 3.20 3.26 3a45A1 HIS 218 HD2 0.01 0.08 -0.11 -0.04 6.97 6.90 3a45A1 HIS 218 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 3a45A1 ILE 219 H 0.04 0.20 -0.02 -0.55 8.25 7.92 3a45A1 ILE 219 HA -0.02 0.20 0.49 -0.75 4.18 4.09 3a45A1 ILE 219 HB 0.09 -0.10 0.04 -0.04 1.89 1.88 3a45A1 ILE 219 HG12 -0.08 0.07 0.03 -0.04 1.49 1.47 3a45A1 ILE 219 HG13 -0.04 0.02 0.01 -0.04 1.21 1.16 3a45A1 ILE 219 HG23 -0.12 -0.00 -0.03 -0.04 0.93 0.73 3a45A1 ILE 219 HD13 -0.27 0.01 0.02 -0.04 0.88 0.60 3a45A1 GLY 220 H 0.09 -0.01 -0.27 -0.55 8.43 7.69 3a45A1 GLY 220 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 3a45A1 GLY 220 HA3 -0.12 0.33 0.83 -0.51 4.01 4.54 3a45A1 TYR 221 H 0.24 0.07 -0.13 -0.55 8.29 7.91 3a45A1 TYR 221 HA 0.13 0.28 0.80 -0.75 4.56 5.02 3a45A1 TYR 221 HB2 0.17 -0.10 0.04 -0.04 3.06 3.13 3a45A1 TYR 221 HB3 0.18 0.16 0.17 -0.04 2.98 3.46 3a45A1 TYR 221 HD2 0.11 0.04 -0.03 -0.04 7.15 7.22 3a45A1 TYR 221 HE2 0.11 0.02 -0.03 -0.04 6.85 6.92 3a45A1 MET 222 H 0.17 0.00 -0.34 -0.55 8.47 7.76 3a45A1 MET 222 HA 0.19 0.23 0.64 -0.75 4.52 4.83 3a45A1 MET 222 HB2 0.23 0.04 0.16 -0.04 2.15 2.55 3a45A1 MET 222 HB3 0.29 0.09 -0.10 -0.04 2.03 2.27 3a45A1 MET 222 HG2 0.18 -0.18 -0.09 -0.04 2.63 2.50 3a45A1 MET 222 HG3 0.16 0.02 -0.03 -0.04 2.56 2.67 3a45A1 MET 222 HE3 0.18 0.01 -0.08 -0.04 2.10 2.17 3a45A1 VAL 223 H 0.11 0.31 -0.15 -0.55 8.24 7.96 3a45A1 VAL 223 HA 0.10 0.07 0.38 -0.75 4.13 3.92 3a45A1 VAL 223 HB 0.05 0.10 0.09 -0.04 2.12 2.32 3a45A1 VAL 223 HG13 0.08 0.02 -0.05 -0.04 0.97 0.98 3a45A1 VAL 223 HG23 0.06 0.02 0.01 -0.04 0.95 0.99 3a45A1 ASN 224 H 0.13 0.11 -0.33 -0.55 8.53 7.89 3a45A1 ASN 224 HA 0.26 0.09 0.48 -0.75 4.76 4.84 3a45A1 ASN 224 HB2 0.11 0.14 -0.03 -0.04 2.88 3.07 3a45A1 ASN 224 HB3 0.18 -0.03 0.12 -0.04 2.79 3.02 3a45A1 ASN 224 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 3a45A1 ASN 224 HD22 -0.11 0.05 -0.14 -0.04 7.74 7.49 3a45A1 LEU 225 H 0.15 0.45 -0.44 -0.55 8.37 7.98 3a45A1 LEU 225 HA 0.15 0.13 0.93 -0.75 4.35 4.80 3a45A1 LEU 225 HB2 0.17 0.07 0.07 -0.04 1.64 1.92 3a45A1 LEU 225 HB3 0.15 -0.00 0.15 -0.04 1.64 1.89 3a45A1 LEU 225 HG 0.23 0.26 -0.21 -0.04 1.64 1.88 3a45A1 LEU 225 HD13 0.24 -0.02 -0.05 -0.04 0.93 1.07 3a45A1 LEU 225 HD23 0.18 0.01 0.04 -0.04 0.89 1.08 3a45A1 GLU 226 H 0.11 0.35 -0.02 -0.55 8.60 8.50 3a45A1 GLU 226 HA 0.09 0.20 0.50 -0.75 4.29 4.33 3a45A1 GLU 226 HB2 0.07 0.12 0.24 -0.04 2.09 2.48 3a45A1 GLU 226 HB3 0.07 0.03 0.04 -0.04 1.99 2.09 3a45A1 GLU 226 HG2 0.13 0.23 0.21 -0.04 2.34 2.88 3a45A1 GLU 226 HG3 0.11 -0.08 0.04 -0.04 2.34 2.37 3a45A1 ASN 227 H 0.05 0.09 -0.15 -0.55 8.53 7.98 3a45A1 ASN 227 HA 0.03 0.11 0.43 -0.75 4.76 4.57 3a45A1 ASN 227 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 3a45A1 ASN 227 HB3 0.01 0.06 -0.02 -0.04 2.79 2.81 3a45A1 ASN 227 HD21 -0.08 0.00 0.01 -0.04 7.03 6.92 3a45A1 ASN 227 HD22 -0.05 0.01 0.01 -0.04 7.74 7.66 3a45A1 GLU 228 H 0.07 0.03 -0.25 -0.55 8.60 7.91 3a45A1 GLU 228 HA 0.08 0.11 0.49 -0.75 4.29 4.22 3a45A1 GLU 228 HB2 0.10 0.03 0.09 -0.04 2.09 2.28 3a45A1 GLU 228 HB3 0.16 0.06 0.01 -0.04 1.99 2.18 3a45A1 GLU 228 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 3a45A1 GLU 228 HG3 0.07 0.03 -0.02 -0.04 2.34 2.38 3a45A1 SER 229 H 0.07 0.46 -0.10 -0.55 8.46 8.36 3a45A1 SER 229 HA 0.04 0.03 0.42 -0.75 4.49 4.22 3a45A1 SER 229 HB2 0.06 0.10 0.25 -0.04 3.95 4.32 3a45A1 SER 229 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 3a45A1 SER 230 H 0.04 0.26 -0.28 -0.55 8.46 7.94 3a45A1 SER 230 HA -0.00 0.21 0.69 -0.75 4.49 4.64 3a45A1 SER 230 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 3a45A1 SER 230 HB3 0.03 -0.06 0.09 -0.04 3.93 3.95 3a45A1 LYS 231 H 0.03 0.28 -0.48 -0.55 8.42 7.70 3a45A1 LYS 231 HA 0.01 0.12 0.81 -0.75 4.32 4.50 3a45A1 LYS 231 HB2 0.06 0.00 0.17 -0.04 1.87 2.06 3a45A1 LYS 231 HB3 0.03 -0.07 0.21 -0.04 1.79 1.93 3a45A1 LYS 231 HG2 0.02 -0.05 0.03 -0.04 1.46 1.41 3a45A1 LYS 231 HG3 0.02 0.00 -0.13 -0.04 1.46 1.31 3a45A1 LYS 231 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 3a45A1 LYS 231 HD3 0.04 0.17 -0.12 -0.04 1.68 1.73 3a45A1 LYS 231 HE2 0.04 -0.01 0.01 -0.04 2.99 3.00 3a45A1 LYS 231 HE3 0.05 -0.07 -0.04 -0.04 2.99 2.89 3a45A1 ILE 232 H -0.00 0.40 -0.33 -0.55 8.25 7.76 3a45A1 ILE 232 HA -0.03 0.03 0.72 -0.75 4.18 4.14 3a45A1 ILE 232 HB 0.01 -0.02 -0.10 -0.04 1.89 1.74 3a45A1 ILE 232 HG12 -0.03 0.13 -0.04 -0.04 1.49 1.50 3a45A1 ILE 232 HG13 -0.04 -0.07 0.10 -0.04 1.21 1.15 3a45A1 ILE 232 HG23 0.00 0.07 -0.03 -0.04 0.93 0.93 3a45A1 ILE 232 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3a45A1 GLY 233 H -0.04 0.02 0.08 -0.55 8.43 7.95 3a45A1 GLY 233 HA2 -0.05 0.16 0.50 -0.51 4.01 4.11 3a45A1 GLY 233 HA3 -0.05 -0.05 0.36 -0.51 4.01 3.76 3a45A1 ARG 234 H -0.06 0.19 0.18 -0.55 8.46 8.22 3a45A1 ARG 234 HA -0.11 0.13 0.90 -0.75 4.34 4.50 3a45A1 ARG 234 HB2 -0.08 -0.04 0.07 -0.04 1.90 1.81 3a45A1 ARG 234 HB3 -0.19 0.03 0.03 -0.04 1.80 1.64 3a45A1 ARG 234 HG2 -0.17 -0.05 -0.34 -0.04 1.67 1.07 3a45A1 ARG 234 HG3 -0.20 0.01 0.01 -0.04 1.67 1.45 3a45A1 ARG 234 HD2 -1.13 -0.04 -0.05 -0.04 3.22 1.96 3a45A1 ARG 234 HD3 -0.49 -0.00 0.06 -0.04 3.22 2.74 3a45A1 LYS 235 H 0.22 0.09 0.12 -0.55 8.42 8.30 3a45A1 LYS 235 HA -0.15 0.08 0.49 -0.75 4.32 3.99 3a45A1 LYS 235 HB2 -0.83 -0.02 0.04 -0.04 1.87 1.02 3a45A1 LYS 235 HB3 -0.60 -0.03 0.05 -0.04 1.79 1.18 3a45A1 LYS 235 HG2 -0.09 0.03 -0.00 -0.04 1.46 1.36 3a45A1 LYS 235 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 3a45A1 LYS 235 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 3a45A1 LYS 235 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.56 3a45A1 LYS 235 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 3a45A1 LYS 235 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3a45A1 ASN 236 H -0.26 0.09 0.09 -0.55 8.53 7.90 3a45A1 ASN 236 HA -0.11 0.29 0.71 -0.75 4.76 4.91 3a45A1 ASN 236 HB2 -0.08 0.01 0.09 -0.04 2.88 2.86 3a45A1 ASN 236 HB3 -0.10 -0.07 0.21 -0.04 2.79 2.79 3a45A1 ASN 236 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 3a45A1 ASN 236 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 3a45A1 TYR 237 H -0.26 0.29 -0.17 -0.55 8.29 7.60 3a45A1 TYR 237 HA -0.19 0.02 0.50 -0.75 4.56 4.14 3a45A1 TYR 237 HB2 -0.29 0.00 -0.01 -0.04 3.06 2.73 3a45A1 TYR 237 HB3 -0.52 0.32 0.09 -0.04 2.98 2.83 3a45A1 TYR 237 HD2 -0.56 0.07 -0.04 -0.04 7.15 6.58 3a45A1 TYR 237 HE2 -0.47 0.01 -0.04 -0.04 6.85 6.32 3a45A1 HIS 238 H -0.17 0.07 0.10 -0.55 8.41 7.87 3a45A1 HIS 238 HA -0.07 -0.05 0.37 -0.75 4.63 4.12 3a45A1 HIS 238 HB2 -0.12 0.16 0.00 -0.04 3.26 3.26 3a45A1 HIS 238 HB3 -0.23 -0.09 0.12 -0.04 3.20 2.96 3a45A1 HIS 238 HD2 -0.11 0.02 0.08 -0.04 6.97 6.92 3a45A1 HIS 238 HE1 0.10 0.25 -0.11 -0.04 7.75 7.95 3a45A1 PRO 239 HA -0.05 0.17 0.32 -0.51 4.44 4.37 3a45A1 PRO 239 HB2 0.01 -0.05 0.01 -0.04 2.28 2.20 3a45A1 PRO 239 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 3a45A1 PRO 239 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 3a45A1 PRO 239 HG3 -0.02 0.41 0.04 -0.04 2.03 2.42 3a45A1 PRO 239 HD2 0.04 0.02 0.15 -0.04 3.68 3.85 3a45A1 PRO 239 HD3 0.03 -0.03 0.12 -0.04 3.65 3.73 3a45A1 ASN 240 H -0.06 0.04 -0.19 -0.55 8.53 7.77 3a45A1 ASN 240 HA -0.03 0.18 0.61 -0.75 4.76 4.77 3a45A1 ASN 240 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.81 3a45A1 ASN 240 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 3a45A1 ASN 240 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 3a45A1 ASN 240 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 3a45A1 ILE 241 H -0.32 0.43 -0.41 -0.55 8.25 7.40 3a45A1 ILE 241 HA -0.22 0.07 0.80 -0.75 4.18 4.07 3a45A1 ILE 241 HB -0.29 0.19 0.03 -0.04 1.89 1.78 3a45A1 ILE 241 HG12 -0.28 -0.12 -0.18 -0.04 1.49 0.87 3a45A1 ILE 241 HG13 -0.54 -0.03 -0.07 -0.04 1.21 0.52 3a45A1 ILE 241 HG23 -0.44 -0.03 -0.15 -0.04 0.93 0.28 3a45A1 ILE 241 HD13 -0.37 0.03 -0.10 -0.04 0.88 0.40 3a45A1 HIS 242 H -0.03 0.08 -0.01 -0.55 8.41 7.91 3a45A1 HIS 242 HA -0.08 0.33 0.97 -0.75 4.63 5.09 3a45A1 HIS 242 HB2 0.01 -0.09 0.11 -0.04 3.26 3.25 3a45A1 HIS 242 HB3 -0.02 0.05 -0.01 -0.04 3.20 3.19 3a45A1 HIS 242 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.77 3a45A1 HIS 242 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 3a45A1 PRO 243 HA -0.24 -0.09 0.44 -0.51 4.44 4.03 3a45A1 PRO 243 HB2 -0.19 0.14 -0.01 -0.04 2.28 2.18 3a45A1 PRO 243 HB3 -0.49 -0.09 0.04 -0.04 2.02 1.43 3a45A1 PRO 243 HG2 -0.38 0.06 -0.04 -0.04 2.03 1.63 3a45A1 PRO 243 HG3 -1.25 -0.05 0.02 -0.04 2.03 0.70 3a45A1 PRO 243 HD2 -0.17 0.19 0.08 -0.04 3.68 3.74 3a45A1 PRO 243 HD3 -0.32 0.15 -0.35 -0.04 3.65 3.09 3a45A1 THR 244 H 0.21 0.00 0.20 -0.55 8.28 8.14 3a45A1 THR 244 HA 0.06 0.21 0.58 -0.75 4.39 4.49 3a45A1 THR 244 HB 0.12 0.04 0.11 -0.04 4.32 4.54 3a45A1 THR 244 HG23 0.17 -0.02 0.05 -0.04 1.22 1.38 3a45A1 GLU 245 H 0.10 -0.04 -0.02 -0.55 8.60 8.09 3a45A1 GLU 245 HA 0.04 0.07 0.54 -0.75 4.29 4.18 3a45A1 GLU 245 HB2 0.02 0.06 0.04 -0.04 2.09 2.16 3a45A1 GLU 245 HB3 0.05 -0.01 0.09 -0.04 1.99 2.07 3a45A1 GLU 245 HG2 0.05 0.03 -0.07 -0.04 2.34 2.31 3a45A1 GLU 245 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 3a45A1 LYS 246 H 0.02 0.07 0.16 -0.55 8.42 8.12 3a45A1 LYS 246 HA 0.00 0.21 0.49 -0.75 4.32 4.28 3a45A1 LYS 246 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 3a45A1 LYS 246 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 3a45A1 LYS 246 HG2 0.02 -0.06 0.13 -0.04 1.46 1.51 3a45A1 LYS 246 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 3a45A1 LYS 246 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 3a45A1 LYS 246 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 3a45A1 LYS 246 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 3a45A1 LYS 246 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 3a45A1 GLU 247 H 0.00 0.12 -0.13 -0.55 8.60 8.04 3a45A1 GLU 247 HA -0.02 0.18 0.65 -0.75 4.29 4.34 3a45A1 GLU 247 HB2 -0.05 0.06 -0.26 -0.04 2.09 1.80 3a45A1 GLU 247 HB3 -0.01 -0.03 -0.10 -0.04 1.99 1.81 3a45A1 GLU 247 HG2 -0.17 0.01 -0.05 -0.04 2.34 2.09 3a45A1 GLU 247 HG3 -0.10 0.13 -0.06 -0.04 2.34 2.27 3a45A1 PHE 248 H 0.10 0.11 0.06 -0.55 8.34 8.05 3a45A1 PHE 248 HA -0.01 0.06 0.42 -0.75 4.62 4.33 3a45A1 PHE 248 HB2 -0.02 0.17 -0.11 -0.04 3.15 3.14 3a45A1 PHE 248 HB3 -0.13 -0.07 0.06 -0.04 3.06 2.88 3a45A1 PHE 248 HD2 -0.20 0.01 -0.30 -0.04 7.28 6.74 3a45A1 PHE 248 HE2 0.13 -0.02 -0.08 -0.04 7.38 7.36 3a45A1 PHE 248 HZ 0.35 -0.06 -0.06 -0.04 7.32 7.51 3a45A1 ASP 249 H -0.54 0.20 0.17 -0.55 8.40 7.69 3a45A1 ASP 249 HA -0.21 0.17 0.86 -0.75 4.63 4.70 3a45A1 ASP 249 HB2 -0.11 -0.02 0.04 -0.04 2.71 2.57 3a45A1 ASP 249 HB3 -0.05 0.08 -0.11 -0.04 2.70 2.57 3a45A1 PHE 250 H -0.14 0.21 0.09 -0.55 8.34 7.94 3a45A1 PHE 250 HA 0.11 -0.06 0.53 -0.75 4.62 4.45 3a45A1 PHE 250 HB2 0.08 0.10 0.11 -0.04 3.15 3.39 3a45A1 PHE 250 HB3 0.16 -0.04 0.01 -0.04 3.06 3.15 3a45A1 PHE 250 HD2 0.25 -0.01 0.02 -0.04 7.28 7.50 3a45A1 PHE 250 HE2 -0.28 -0.01 -0.01 -0.04 7.38 7.04 3a45A1 PHE 250 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 3a45A1 LEU 251 H 0.18 0.05 0.27 -0.55 8.37 8.32 3a45A1 LEU 251 HA 0.06 0.23 0.70 -0.75 4.35 4.58 3a45A1 LEU 251 HB2 0.20 -0.06 0.18 -0.04 1.64 1.92 3a45A1 LEU 251 HB3 0.16 -0.02 0.02 -0.04 1.64 1.76 3a45A1 LEU 251 HG 0.13 0.01 0.05 -0.04 1.64 1.78 3a45A1 LEU 251 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 3a45A1 LEU 251 HD23 0.14 0.00 0.03 -0.04 0.89 1.03 3a45A1 VAL 252 H 0.12 -0.23 0.06 -0.55 8.24 7.63 3a45A1 VAL 252 HA -0.12 0.30 0.58 -0.75 4.13 4.14 3a45A1 VAL 252 HB -0.05 -0.04 -0.24 -0.04 2.12 1.75 3a45A1 VAL 252 HG13 -0.74 -0.02 -0.32 -0.04 0.97 -0.14 3a45A1 VAL 252 HG23 0.10 -0.00 -0.21 -0.04 0.95 0.79 3a45A1 TYR 253 H 0.24 -0.15 0.05 -0.55 8.29 7.88 3a45A1 TYR 253 HA -0.09 0.03 0.43 -0.75 4.56 4.17 3a45A1 TYR 253 HB2 0.14 -0.01 0.19 -0.04 3.06 3.34 3a45A1 TYR 253 HB3 -0.31 -0.01 0.16 -0.04 2.98 2.78 3a45A1 TYR 253 HD2 -0.74 0.02 0.00 -0.04 7.15 6.40 3a45A1 TYR 253 HE2 0.06 0.06 -0.07 -0.04 6.85 6.86 3a45A1 ARG 254 H -2.62 0.11 0.21 -0.55 8.46 5.61 3a45A1 ARG 254 HA -1.51 0.02 0.28 -0.75 4.34 2.37 3a45A1 ARG 254 HB2 -0.79 0.16 -0.15 -0.04 1.90 1.09 3a45A1 ARG 254 HB3 -0.47 0.01 0.19 -0.04 1.80 1.49 3a45A1 ARG 254 HG2 -0.52 0.03 0.01 -0.04 1.67 1.15 3a45A1 ARG 254 HG3 -1.69 -0.11 -0.14 -0.04 1.67 -0.31 3a45A1 ARG 254 HD2 -0.39 -0.00 -0.06 -0.04 3.22 2.72 3a45A1 ARG 254 HD3 -0.22 0.03 -0.01 -0.04 3.22 2.98 3a45A1 LYS 255 H -0.45 0.44 -0.32 -0.55 8.42 7.54 3a45A1 LYS 255 HA -0.14 0.16 0.74 -0.75 4.32 4.33 3a45A1 LYS 255 HB2 -0.11 -0.03 -0.28 -0.04 1.87 1.41 3a45A1 LYS 255 HB3 -0.07 0.08 -0.05 -0.04 1.79 1.71 3a45A1 LYS 255 HG2 -0.11 -0.08 -0.94 -0.04 1.46 0.30 3a45A1 LYS 255 HG3 -0.01 0.08 -0.64 -0.04 1.46 0.85 3a45A1 LYS 255 HD2 -0.08 0.09 -0.29 -0.04 1.69 1.38 3a45A1 LYS 255 HD3 0.07 -0.03 -0.23 -0.04 1.68 1.45 3a45A1 LYS 255 HE2 0.03 0.09 -0.09 -0.04 2.99 2.97 3a45A1 LYS 255 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 3a45A1 LYS 256 H -0.07 0.16 0.12 -0.55 8.42 8.08 3a45A1 LYS 256 HA -0.04 0.16 0.68 -0.75 4.32 4.37 3a45A1 LYS 256 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 3a45A1 LYS 256 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 3a45A1 LYS 256 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.40 3a45A1 LYS 256 HG3 -0.03 0.02 0.14 -0.04 1.46 1.55 3a45A1 LYS 256 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 3a45A1 LYS 256 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.63 3a45A1 LYS 256 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 3a45A1 LYS 256 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 3a45A1 LYS 257 H -0.06 0.15 0.01 -0.55 8.42 7.97 3a45A1 LYS 257 HA -0.07 0.11 0.75 -0.75 4.32 4.36 3a45A1 LYS 257 HB2 -0.03 -0.07 -0.06 -0.04 1.87 1.66 3a45A1 LYS 257 HB3 -0.04 0.09 -0.14 -0.04 1.79 1.67 3a45A1 LYS 257 HG2 -0.05 -0.00 -0.08 -0.04 1.46 1.29 3a45A1 LYS 257 HG3 -0.04 -0.17 -0.52 -0.04 1.46 0.69 3a45A1 LYS 257 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.50 3a45A1 LYS 257 HD3 -0.03 0.28 0.01 -0.04 1.68 1.91 3a45A1 LYS 257 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 3a45A1 LYS 257 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 3a45A1 ASP 258 H -0.07 0.41 0.01 -0.55 8.40 8.20 3a45A1 ASP 258 HA -0.11 0.43 0.56 -0.75 4.63 4.76 3a45A1 ASP 258 HB2 -0.16 0.05 0.11 -0.04 2.71 2.67 3a45A1 ASP 258 HB3 -0.22 -0.04 -0.02 -0.04 2.70 2.38 3a45A1 PRO 259 HA 0.02 0.12 0.37 -0.51 4.44 4.44 3a45A1 PRO 259 HB2 0.07 -0.07 0.10 -0.04 2.28 2.35 3a45A1 PRO 259 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 3a45A1 PRO 259 HG2 0.13 0.01 0.10 -0.04 2.03 2.22 3a45A1 PRO 259 HG3 0.05 0.10 0.11 -0.04 2.03 2.25 3a45A1 PRO 259 HD2 0.16 -0.00 0.19 -0.04 3.68 3.99 3a45A1 PRO 259 HD3 -0.01 0.38 0.29 -0.04 3.65 4.27 3a45A1 ASN 260 H 0.06 0.01 -0.16 -0.55 8.53 7.90 3a45A1 ASN 260 HA 0.02 0.11 0.41 -0.75 4.76 4.55 3a45A1 ASN 260 HB2 0.03 -0.21 0.10 -0.04 2.88 2.76 3a45A1 ASN 260 HB3 0.02 0.05 0.01 -0.04 2.79 2.83 3a45A1 ASN 260 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 3a45A1 ASN 260 HD22 0.07 -0.07 0.02 -0.04 7.74 7.73 3a45A1 GLY 261 H 0.00 -0.17 -0.09 -0.55 8.43 7.63 3a45A1 GLY 261 HA2 -0.01 0.14 0.21 -0.51 4.01 3.83 3a45A1 GLY 261 HA3 -0.01 0.11 0.53 -0.51 4.01 4.14 3a45A1 ASN 262 H -0.00 -0.11 0.08 -0.55 8.53 7.95 3a45A1 ASN 262 HA -0.03 0.08 0.39 -0.75 4.76 4.45 3a45A1 ASN 262 HB2 -0.01 -0.07 0.06 -0.04 2.88 2.82 3a45A1 ASN 262 HB3 -0.04 -0.01 0.10 -0.04 2.79 2.81 3a45A1 ASN 262 HD21 0.00 0.09 -0.04 -0.04 7.03 7.04 3a45A1 ASN 262 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 3a45A1 LYS 263 H -0.07 0.05 0.22 -0.55 8.42 8.06 3a45A1 LYS 263 HA -0.07 0.29 0.78 -0.75 4.32 4.57 3a45A1 LYS 263 HB2 -0.07 0.01 0.16 -0.04 1.87 1.93 3a45A1 LYS 263 HB3 -0.11 -0.10 0.13 -0.04 1.79 1.67 3a45A1 LYS 263 HG2 -0.10 -0.02 -0.19 -0.04 1.46 1.11 3a45A1 LYS 263 HG3 -0.06 0.19 0.18 -0.04 1.46 1.73 3a45A1 LYS 263 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 3a45A1 LYS 263 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 3a45A1 LYS 263 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 3a45A1 LYS 263 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.83 3a45A1 VAL 264 H -0.08 0.72 0.22 -0.55 8.24 8.55 3a45A1 VAL 264 HA -0.17 0.14 0.79 -0.75 4.13 4.13 3a45A1 VAL 264 HB -0.04 0.22 -0.15 -0.04 2.12 2.10 3a45A1 VAL 264 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.75 3a45A1 VAL 264 HG23 -0.12 -0.04 -0.44 -0.04 0.95 0.31 3a45A1 ILE 265 H -0.37 0.76 0.38 -0.55 8.25 8.47 3a45A1 ILE 265 HA -0.08 0.13 0.75 -0.75 4.18 4.22 3a45A1 ILE 265 HB -0.62 -0.02 0.23 -0.04 1.89 1.43 3a45A1 ILE 265 HG12 -0.56 0.05 0.08 -0.04 1.49 1.02 3a45A1 ILE 265 HG13 -0.51 -0.03 0.04 -0.04 1.21 0.67 3a45A1 ILE 265 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3a45A1 ILE 265 HD13 -0.15 0.02 -0.08 -0.04 0.88 0.63 3a45A1 ALA 266 H 0.02 0.21 0.13 -0.55 8.40 8.22 3a45A1 ALA 266 HA -0.29 0.10 0.52 -0.75 4.34 3.92 3a45A1 ALA 266 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3a45A1 ASP 267 H 0.10 0.73 0.13 -0.55 8.40 8.81 3a45A1 ASP 267 HA 0.08 0.08 0.66 -0.75 4.63 4.70 3a45A1 ASP 267 HB2 0.54 -0.02 -0.03 -0.04 2.71 3.15 3a45A1 ASP 267 HB3 0.28 0.02 0.11 -0.04 2.70 3.07 3a45A1 LYS 268 H 0.02 0.21 0.13 -0.55 8.42 8.23 3a45A1 LYS 268 HA -0.05 0.20 0.91 -0.75 4.32 4.63 3a45A1 LYS 268 HB2 0.00 -0.01 0.20 -0.04 1.87 2.01 3a45A1 LYS 268 HB3 -0.02 0.07 0.00 -0.04 1.79 1.80 3a45A1 LYS 268 HG2 -0.05 -0.02 -0.21 -0.04 1.46 1.15 3a45A1 LYS 268 HG3 -0.02 0.04 -0.05 -0.04 1.46 1.38 3a45A1 LYS 268 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3a45A1 LYS 268 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 3a45A1 LYS 268 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.79 3a45A1 LYS 268 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 3a45A1 ILE 269 H -0.07 0.15 0.13 -0.55 8.25 7.91 3a45A1 ILE 269 HA -0.03 0.19 0.76 -0.75 4.18 4.35 3a45A1 ILE 269 HB -0.18 -0.06 0.07 -0.04 1.89 1.68 3a45A1 ILE 269 HG12 -0.11 0.03 -0.18 -0.04 1.49 1.20 3a45A1 ILE 269 HG13 -0.13 0.03 -0.24 -0.04 1.21 0.84 3a45A1 ILE 269 HG23 -0.20 -0.00 -0.14 -0.04 0.93 0.55 3a45A1 ILE 269 HD13 -0.76 -0.01 -0.12 -0.04 0.88 -0.04 3a45A1 ILE 270 H -0.07 0.05 0.13 -0.55 8.25 7.81 3a45A1 ILE 270 HA -0.04 0.29 1.05 -0.75 4.18 4.72 3a45A1 ILE 270 HB -0.05 -0.00 0.06 -0.04 1.89 1.85 3a45A1 ILE 270 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.30 3a45A1 ILE 270 HG13 -0.07 -0.09 0.05 -0.04 1.21 1.06 3a45A1 ILE 270 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3a45A1 ILE 270 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.61 3a45A1 GLY 271 H -0.03 0.06 0.08 -0.55 8.43 7.99 3a45A1 GLY 271 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 3a45A1 GLY 271 HA3 -0.03 0.30 0.20 -0.51 4.01 3.96 3a45A1 SER 272 H -0.02 0.20 0.04 -0.55 8.46 8.13 3a45A1 SER 272 HA -0.01 0.22 0.79 -0.75 4.49 4.74 3a45A1 SER 272 HB2 -0.01 0.05 -0.11 -0.04 3.95 3.84 3a45A1 SER 272 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 3a45A1 GLY 273 H -0.00 0.19 0.11 -0.55 8.43 8.19 3a45A1 GLY 273 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 3a45A1 GLY 273 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 3a45A1 LYS 274 H -0.00 0.14 0.22 -0.55 8.42 8.23 3a45A1 LYS 274 HA -0.02 0.09 0.40 -0.75 4.32 4.03 3a45A1 LYS 274 HB2 0.01 -0.00 0.16 -0.04 1.87 1.99 3a45A1 LYS 274 HB3 -0.02 -0.00 0.13 -0.04 1.79 1.85 3a45A1 LYS 274 HG2 -0.11 0.00 -0.00 -0.04 1.46 1.30 3a45A1 LYS 274 HG3 -0.19 0.03 0.16 -0.04 1.46 1.42 3a45A1 LYS 274 HD2 0.11 0.01 0.05 -0.04 1.69 1.82 3a45A1 LYS 274 HD3 -0.18 -0.01 0.05 -0.04 1.68 1.49 3a45A1 LYS 274 HE2 -0.02 0.00 0.08 -0.04 2.99 3.01 3a45A1 LYS 274 HE3 0.05 -0.02 0.07 -0.04 2.99 3.04 3a45A1 ASN 275 H -0.03 0.43 -0.45 -0.55 8.53 7.94 3a45A1 ASN 275 HA -0.06 0.16 0.70 -0.75 4.76 4.80 3a45A1 ASN 275 HB2 -0.03 -0.08 0.12 -0.04 2.88 2.85 3a45A1 ASN 275 HB3 -0.04 -0.04 0.11 -0.04 2.79 2.78 3a45A1 ASN 275 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 3a45A1 ASN 275 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 3a45A1 LYS 276 H -0.02 0.47 -0.45 -0.55 8.42 7.86 3a45A1 LYS 276 HA -0.02 0.17 0.47 -0.75 4.32 4.18 3a45A1 LYS 276 HB2 -0.01 -0.15 -0.29 -0.04 1.87 1.38 3a45A1 LYS 276 HB3 -0.01 0.03 -0.06 -0.04 1.79 1.71 3a45A1 LYS 276 HG2 -0.01 -0.06 -0.30 -0.04 1.46 1.04 3a45A1 LYS 276 HG3 -0.02 0.18 -0.11 -0.04 1.46 1.47 3a45A1 LYS 276 HD2 -0.00 -0.06 -0.09 -0.04 1.69 1.49 3a45A1 LYS 276 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 3a45A1 LYS 276 HE2 -0.01 0.23 -0.09 -0.04 2.99 3.08 3a45A1 LYS 276 HE3 -0.01 -0.19 -0.07 -0.04 2.99 2.68 3a45A1 ARG 277 H -0.03 0.49 0.26 -0.55 8.46 8.63 3a45A1 ARG 277 HA -0.00 0.16 0.82 -0.75 4.34 4.56 3a45A1 ARG 277 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.79 3a45A1 ARG 277 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 3a45A1 ARG 277 HG2 -0.02 0.22 -0.51 -0.04 1.67 1.31 3a45A1 ARG 277 HG3 -0.02 -0.09 -0.08 -0.04 1.67 1.44 3a45A1 ARG 277 HD2 0.04 -0.13 0.04 -0.04 3.22 3.13 3a45A1 ARG 277 HD3 0.01 0.17 0.08 -0.04 3.22 3.44 3a45A1 THR 278 H -0.00 0.15 0.10 -0.55 8.28 7.98 3a45A1 THR 278 HA -0.11 0.19 0.78 -0.75 4.39 4.49 3a45A1 THR 278 HB -0.18 -0.06 0.07 -0.04 4.32 4.11 3a45A1 THR 278 HG23 -0.45 0.02 -0.38 -0.04 1.22 0.37 3a45A1 THR 279 H -0.12 0.87 0.38 -0.55 8.28 8.86 3a45A1 THR 279 HA 0.01 0.07 0.80 -0.75 4.39 4.51 3a45A1 THR 279 HB -0.10 0.05 0.18 -0.04 4.32 4.41 3a45A1 THR 279 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.98 3a45A1 TYR 280 H 0.26 0.12 0.20 -0.55 8.29 8.31 3a45A1 TYR 280 HA 0.18 0.40 0.92 -0.75 4.56 5.31 3a45A1 TYR 280 HB2 0.13 -0.16 -0.04 -0.04 3.06 2.96 3a45A1 TYR 280 HB3 0.03 0.21 -0.10 -0.04 2.98 3.08 3a45A1 TYR 280 HD2 0.05 0.08 -0.05 -0.04 7.15 7.19 3a45A1 TYR 280 HE2 -0.20 0.06 -0.04 -0.04 6.85 6.63 3a45A1 TRP 281 H 0.25 0.41 0.26 -0.55 7.97 8.34 3a45A1 TRP 281 HA 0.02 0.08 0.51 -0.75 4.62 4.47 3a45A1 TRP 281 HB2 0.06 0.02 -0.00 -0.04 3.23 3.27 3a45A1 TRP 281 HB3 0.05 0.10 -0.25 -0.04 3.23 3.10 3a45A1 TRP 281 HD1 0.01 0.18 -0.03 -0.04 7.22 7.33 3a45A1 TRP 281 HE1 0.09 -0.02 -0.01 -0.04 10.20 10.22 3a45A1 TRP 281 HE3 0.07 0.05 -0.24 -0.04 7.59 7.44 3a45A1 TRP 281 HZ2 0.13 0.01 -0.03 -0.04 7.44 7.52 3a45A1 TRP 281 HZ3 0.07 0.28 -0.00 -0.04 7.13 7.44 3a45A1 TRP 281 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 3a45A1 ALA 282 H 0.14 0.19 0.10 -0.55 8.40 8.27 3a45A1 ALA 282 HA -0.28 0.45 1.07 -0.75 4.34 4.83 3a45A1 ALA 282 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.34 3a45A1 PRO 283 HA -0.11 0.20 0.37 -0.51 4.44 4.40 3a45A1 PRO 283 HB2 -0.24 0.01 0.02 -0.04 2.28 2.03 3a45A1 PRO 283 HB3 -0.27 0.03 0.09 -0.04 2.02 1.84 3a45A1 PRO 283 HG2 -0.59 0.04 0.07 -0.04 2.03 1.51 3a45A1 PRO 283 HG3 -1.82 0.02 0.06 -0.04 2.03 0.24 3a45A1 PRO 283 HD2 -0.39 0.19 0.27 -0.04 3.68 3.70 3a45A1 PRO 283 HD3 -0.87 0.32 0.34 -0.04 3.65 3.40 3a45A1 ALA 284 H -0.09 0.03 -0.46 -0.55 8.40 7.34 3a45A1 ALA 284 HA -0.01 0.10 0.40 -0.75 4.34 4.08 3a45A1 ALA 284 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 3a45A1 ILE 285 H 0.09 0.22 -0.10 -0.55 8.25 7.91 3a45A1 ILE 285 HA 0.06 0.19 0.83 -0.75 4.18 4.50 3a45A1 ILE 285 HB 0.31 -0.04 0.13 -0.04 1.89 2.25 3a45A1 ILE 285 HG12 0.15 0.01 0.01 -0.04 1.49 1.63 3a45A1 ILE 285 HG13 0.07 0.06 -0.07 -0.04 1.21 1.23 3a45A1 ILE 285 HG23 -0.10 0.01 -0.05 -0.04 0.93 0.76 3a45A1 ILE 285 HD13 0.15 -0.08 -0.03 -0.04 0.88 0.88 3a45A1 GLN 286 H 0.23 0.41 0.02 -0.55 8.47 8.58 3a45A1 GLN 286 HA 0.14 0.33 0.35 -0.75 4.36 4.43 3a45A1 GLN 286 HB2 0.59 -0.11 -0.13 -0.04 2.15 2.46 3a45A1 GLN 286 HB3 0.28 -0.03 -0.88 -0.04 2.02 1.34 3a45A1 GLN 286 HG2 0.15 0.12 -0.29 -0.04 2.40 2.34 3a45A1 GLN 286 HG3 0.29 -0.08 -0.14 -0.04 2.39 2.41 3a45A1 GLN 286 HE21 0.18 -0.10 -0.14 -0.04 6.97 6.87 3a45A1 GLN 286 HE22 0.11 0.80 -0.09 -0.04 7.69 8.47 3a45A1 LYS 287 H 0.10 0.54 0.23 -0.55 8.42 8.74 3a45A1 LYS 287 HA 0.17 0.19 0.92 -0.75 4.32 4.84 3a45A1 LYS 287 HB2 0.06 0.07 0.08 -0.04 1.87 2.04 3a45A1 LYS 287 HB3 0.07 -0.19 0.12 -0.04 1.79 1.75 3a45A1 LYS 287 HG2 0.08 0.17 -0.30 -0.04 1.46 1.37 3a45A1 LYS 287 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.44 3a45A1 LYS 287 HD2 0.06 -0.13 -0.02 -0.04 1.69 1.56 3a45A1 LYS 287 HD3 0.11 0.14 -0.23 -0.04 1.68 1.66 3a45A1 LYS 287 HE2 0.05 0.26 -0.23 -0.04 2.99 3.03 3a45A1 LYS 287 HE3 0.04 -0.10 -0.01 -0.04 2.99 2.88 3a45A1 LEU 288 H 0.09 0.19 0.17 -0.55 8.37 8.29 3a45A1 LEU 288 HA 0.04 0.09 0.57 -0.75 4.35 4.29 3a45A1 LEU 288 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 3a45A1 LEU 288 HB3 0.03 0.05 0.07 -0.04 1.64 1.75 3a45A1 LEU 288 HG 0.07 -0.02 0.00 -0.04 1.64 1.66 3a45A1 LEU 288 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 3a45A1 LEU 288 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 3a45A1 GLU 289 H 0.05 -0.04 -0.27 -0.55 8.60 7.80 3a45A1 GLU 289 HA 0.03 0.05 0.14 -0.75 4.29 3.75 3a45A1 GLU 289 HB2 0.04 0.06 -0.21 -0.04 2.09 1.94 3a45A1 GLU 289 HB3 0.03 0.16 -0.04 -0.04 1.99 2.09 3a45A1 GLU 289 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 3a45A1 GLU 289 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38