============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 3 0.900 -8.396 -36.160 46.335 -99.200 -91.000 TYR 8 0.840 -0.593 -34.917 38.542 -99.200 -91.000 HIS 14 0.900 0.206 -22.287 35.175 -99.200 -91.000 PHE 34 1.000 13.460 -22.962 36.322 -99.200 -91.000 TYR 40 0.840 0.923 -33.212 46.092 -99.200 -91.000 PHE 46 1.000 1.608 -42.575 50.335 -99.200 -91.000 PHE 55 1.000 5.548 -50.965 39.148 -99.200 -91.000 TRP 56 1.040 2.444 -49.364 47.282 -99.200 -91.000 TRP6 56 1.020 3.242 -47.382 48.297 -99.200 -91.000 TRP 65 1.040 18.130 -50.710 44.184 -99.200 -91.000 TRP6 65 1.020 18.376 -49.089 42.493 -99.200 -91.000 PHE 66 1.000 16.254 -44.567 45.219 -99.200 -91.000 TRP 84 1.040 16.398 -46.963 38.823 -99.200 -91.000 TRP6 84 1.020 17.850 -45.109 38.570 -99.200 -91.000 PHE 92 1.000 21.984 -45.187 29.233 -99.200 -91.000 PHE 98 1.000 30.223 -44.269 32.930 -99.200 -91.000 TYR 110 0.840 17.984 -40.488 42.719 -99.200 -91.000 PHE 112 1.000 28.941 -43.964 46.538 -99.200 -91.000 TRP 114 1.040 19.153 -40.596 49.060 -99.200 -91.000 TRP6 114 1.020 17.063 -41.617 49.451 -99.200 -91.000 HIS 116 0.900 27.967 -45.895 51.845 -99.200 -91.000 PHE 117 1.000 27.405 -35.487 48.776 -99.200 -91.000 TYR 121 0.840 30.245 -46.154 42.416 -99.200 -91.000 TYR 128 0.840 31.381 -47.835 47.737 -99.200 -91.000 TRP 157 1.040 23.667 -31.470 41.245 -99.200 -91.000 TRP6 157 1.020 22.434 -31.966 39.293 -99.200 -91.000 HIS 171 0.900 13.401 -37.613 42.288 -99.200 -91.000 PHE 176 1.000 13.280 -35.692 55.394 -99.200 -91.000 TYR 177 0.840 8.898 -26.584 59.505 -99.200 -91.000 TYR 188 0.840 14.799 -27.473 42.793 -99.200 -91.000 PHE 200 1.000 8.046 -44.510 40.963 -99.200 -91.000 TYR 205 0.840 12.257 -38.001 47.368 -99.200 -91.000 TYR 210 0.840 2.498 -41.613 55.917 -99.200 -91.000 HIS 214 0.900 7.144 -47.099 62.477 -99.200 -91.000 PHE 223 1.000 6.369 -34.552 48.578 -99.200 -91.000 HIS 225 0.900 6.504 -32.647 43.055 -99.200 -91.000 HIS 231 0.900 9.412 -32.129 31.443 -99.200 -91.000 TYR 233 0.840 8.727 -35.960 27.406 -99.200 -91.000 HIS 236 0.900 3.417 -38.422 28.082 -99.200 -91.000 PHE 251 1.000 -4.317 -38.145 47.240 -99.200 -91.000 PHE 266 1.000 10.321 -48.769 57.927 -99.200 -91.000 PHE 271 1.000 6.575 -49.544 54.648 -99.200 -91.000 TYR 276 0.840 -4.143 -46.316 44.427 -99.200 -91.000 HIS 279 0.900 -11.574 -42.232 37.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hb8E1 PRO 26 HA 0.02 -0.06 0.20 -0.51 4.44 4.10 3hb8E1 PRO 26 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 3hb8E1 PRO 26 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 3hb8E1 PRO 26 HG2 0.03 0.01 0.02 -0.04 2.03 2.04 3hb8E1 PRO 26 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 3hb8E1 PRO 26 HD2 0.03 -0.01 0.04 -0.04 3.68 3.70 3hb8E1 PRO 26 HD3 0.02 -0.02 0.04 -0.04 3.65 3.65 3hb8E1 PRO 27 HA 0.06 0.05 0.41 -0.51 4.44 4.45 3hb8E1 PRO 27 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.20 3hb8E1 PRO 27 HB3 0.05 0.01 0.07 -0.04 2.02 2.12 3hb8E1 PRO 27 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 3hb8E1 PRO 27 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 3hb8E1 PRO 27 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 3hb8E1 PRO 27 HD3 0.02 0.12 0.15 -0.04 3.65 3.90 3hb8E1 HIS 28 H 0.15 0.13 0.17 -0.55 8.41 8.32 3hb8E1 HIS 28 HA 0.05 0.18 0.66 -0.75 4.63 4.77 3hb8E1 HIS 28 HB2 -0.02 0.15 0.12 -0.04 3.26 3.48 3hb8E1 HIS 28 HB3 -0.02 -0.07 0.20 -0.04 3.20 3.26 3hb8E1 HIS 28 HD2 -0.06 0.08 -0.16 -0.04 6.97 6.79 3hb8E1 HIS 28 HE1 -1.71 -0.03 -0.07 -0.04 7.75 5.90 3hb8E1 GLY 29 H -0.02 0.29 0.19 -0.55 8.43 8.33 3hb8E1 GLY 29 HA2 0.17 0.10 0.34 -0.51 4.01 4.12 3hb8E1 GLY 29 HA3 0.38 0.08 0.36 -0.51 4.01 4.32 3hb8E1 GLU 30 H 0.53 0.11 -0.54 -0.55 8.60 8.15 3hb8E1 GLU 30 HA 0.42 0.04 0.45 -0.75 4.29 4.45 3hb8E1 GLU 30 HB2 -0.15 0.02 0.03 -0.04 2.09 1.96 3hb8E1 GLU 30 HB3 -0.04 0.11 0.01 -0.04 1.99 2.03 3hb8E1 GLU 30 HG2 0.08 0.09 -0.00 -0.04 2.34 2.46 3hb8E1 GLU 30 HG3 0.12 -0.02 0.10 -0.04 2.34 2.50 3hb8E1 LEU 31 H 0.21 0.82 -0.07 -0.55 8.37 8.78 3hb8E1 LEU 31 HA 0.10 0.07 0.41 -0.75 4.35 4.17 3hb8E1 LEU 31 HB2 0.10 0.07 0.06 -0.04 1.64 1.83 3hb8E1 LEU 31 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 3hb8E1 LEU 31 HG 0.10 -0.02 0.18 -0.04 1.64 1.87 3hb8E1 LEU 31 HD13 0.07 -0.01 0.09 -0.04 0.93 1.04 3hb8E1 LEU 31 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 3hb8E1 GLN 32 H 0.16 0.32 -0.34 -0.55 8.47 8.06 3hb8E1 GLN 32 HA 0.04 0.06 0.40 -0.75 4.36 4.12 3hb8E1 GLN 32 HB2 0.06 0.17 0.14 -0.04 2.15 2.48 3hb8E1 GLN 32 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 3hb8E1 GLN 32 HG2 -0.02 -0.01 0.04 -0.04 2.40 2.37 3hb8E1 GLN 32 HG3 0.02 0.01 0.05 -0.04 2.39 2.44 3hb8E1 GLN 32 HE21 -0.12 -0.03 0.15 -0.04 6.97 6.93 3hb8E1 GLN 32 HE22 -0.05 -0.01 0.05 -0.04 7.69 7.64 3hb8E1 TYR 33 H 0.43 0.22 -0.14 -0.55 8.29 8.25 3hb8E1 TYR 33 HA 0.21 0.01 0.39 -0.75 4.56 4.41 3hb8E1 TYR 33 HB2 0.35 -0.04 0.06 -0.04 3.06 3.40 3hb8E1 TYR 33 HB3 0.24 0.12 0.17 -0.04 2.98 3.47 3hb8E1 TYR 33 HD2 0.16 0.01 -0.13 -0.04 7.15 7.14 3hb8E1 TYR 33 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.85 3hb8E1 LEU 34 H 0.28 0.55 -0.09 -0.55 8.37 8.57 3hb8E1 LEU 34 HA -0.01 -0.00 0.39 -0.75 4.35 3.98 3hb8E1 LEU 34 HB2 0.09 0.05 0.16 -0.04 1.64 1.90 3hb8E1 LEU 34 HB3 0.06 0.03 0.03 -0.04 1.64 1.71 3hb8E1 LEU 34 HG 0.24 0.06 0.03 -0.04 1.64 1.93 3hb8E1 LEU 34 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 3hb8E1 LEU 34 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 3hb8E1 GLY 35 H 0.05 0.86 -0.03 -0.55 8.43 8.76 3hb8E1 GLY 35 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 3hb8E1 GLY 35 HA3 0.01 0.07 0.32 -0.51 4.01 3.91 3hb8E1 GLN 36 H -0.03 0.46 -0.40 -0.55 8.47 7.96 3hb8E1 GLN 36 HA -0.01 0.03 0.39 -0.75 4.36 4.01 3hb8E1 GLN 36 HB2 -0.11 0.21 0.14 -0.04 2.15 2.35 3hb8E1 GLN 36 HB3 -0.05 -0.09 -0.04 -0.04 2.02 1.80 3hb8E1 GLN 36 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 3hb8E1 GLN 36 HG3 -0.01 0.30 0.04 -0.04 2.39 2.68 3hb8E1 GLN 36 HE21 0.20 -0.08 -0.12 -0.04 6.97 6.92 3hb8E1 GLN 36 HE22 0.12 0.07 -0.02 -0.04 7.69 7.81 3hb8E1 ILE 37 H -0.15 0.46 -0.16 -0.55 8.25 7.85 3hb8E1 ILE 37 HA -0.07 -0.03 0.38 -0.75 4.18 3.71 3hb8E1 ILE 37 HB -0.15 0.22 0.22 -0.04 1.89 2.13 3hb8E1 ILE 37 HG12 -0.11 0.00 -0.06 -0.04 1.49 1.28 3hb8E1 ILE 37 HG13 -0.08 -0.10 -0.05 -0.04 1.21 0.94 3hb8E1 ILE 37 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 3hb8E1 ILE 37 HD13 -0.63 0.00 -0.07 -0.04 0.88 0.15 3hb8E1 GLN 38 H -0.01 0.53 -0.06 -0.55 8.47 8.38 3hb8E1 GLN 38 HA 0.01 0.01 0.37 -0.75 4.36 3.99 3hb8E1 GLN 38 HB2 0.01 -0.04 0.07 -0.04 2.15 2.16 3hb8E1 GLN 38 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3hb8E1 GLN 38 HG2 0.04 0.36 0.15 -0.04 2.40 2.91 3hb8E1 GLN 38 HG3 0.05 -0.02 -0.30 -0.04 2.39 2.08 3hb8E1 GLN 38 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 3hb8E1 GLN 38 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 3hb8E1 HIS 39 H 0.10 0.39 -0.44 -0.55 8.41 7.91 3hb8E1 HIS 39 HA -0.01 0.05 0.37 -0.75 4.63 4.28 3hb8E1 HIS 39 HB2 -0.02 0.04 0.07 -0.04 3.26 3.32 3hb8E1 HIS 39 HB3 -0.02 0.14 0.13 -0.04 3.20 3.40 3hb8E1 HIS 39 HD2 -0.01 0.00 -0.22 -0.04 6.97 6.69 3hb8E1 HIS 39 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3hb8E1 ILE 40 H 0.06 0.54 -0.12 -0.55 8.25 8.19 3hb8E1 ILE 40 HA -0.00 0.02 0.29 -0.75 4.18 3.74 3hb8E1 ILE 40 HB 0.01 0.13 0.10 -0.04 1.89 2.08 3hb8E1 ILE 40 HG12 0.04 0.59 0.09 -0.04 1.49 2.17 3hb8E1 ILE 40 HG13 0.00 -0.19 -0.15 -0.04 1.21 0.83 3hb8E1 ILE 40 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.88 3hb8E1 ILE 40 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.81 3hb8E1 LEU 41 H -0.02 0.27 -0.69 -0.55 8.37 7.38 3hb8E1 LEU 41 HA -0.02 0.05 0.58 -0.75 4.35 4.21 3hb8E1 LEU 41 HB2 -0.01 0.12 0.22 -0.04 1.64 1.92 3hb8E1 LEU 41 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.58 3hb8E1 LEU 41 HG 0.00 0.27 -0.00 -0.04 1.64 1.87 3hb8E1 LEU 41 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 3hb8E1 LEU 41 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3hb8E1 ARG 42 H -0.04 0.42 0.12 -0.55 8.46 8.40 3hb8E1 ARG 42 HA -0.04 0.05 0.47 -0.75 4.34 4.07 3hb8E1 ARG 42 HB2 -0.03 -0.04 0.23 -0.04 1.90 2.02 3hb8E1 ARG 42 HB3 -0.02 -0.06 0.15 -0.04 1.80 1.82 3hb8E1 ARG 42 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.62 3hb8E1 ARG 42 HG3 -0.04 0.30 0.16 -0.04 1.67 2.05 3hb8E1 ARG 42 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 3hb8E1 ARG 42 HD3 -0.07 0.05 0.06 -0.04 3.22 3.22 3hb8E1 CYS 43 H -0.11 0.34 -0.83 -0.55 8.50 7.36 3hb8E1 CYS 43 HA -0.11 -0.05 0.34 -0.75 4.58 4.01 3hb8E1 CYS 43 HB2 -0.61 0.28 -0.21 -0.04 2.97 2.39 3hb8E1 CYS 43 HB3 -0.37 -0.11 -0.05 -0.04 2.97 2.40 3hb8E1 GLY 44 H -0.10 0.21 -0.15 -0.55 8.43 7.84 3hb8E1 GLY 44 HA2 -0.03 0.03 0.43 -0.51 4.01 3.93 3hb8E1 GLY 44 HA3 -0.03 0.24 0.36 -0.51 4.01 4.07 3hb8E1 VAL 45 H -0.01 0.42 0.20 -0.55 8.24 8.30 3hb8E1 VAL 45 HA -0.02 0.18 0.98 -0.75 4.13 4.52 3hb8E1 VAL 45 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 3hb8E1 VAL 45 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.94 3hb8E1 VAL 45 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 3hb8E1 ARG 46 H -0.02 0.12 0.21 -0.55 8.46 8.21 3hb8E1 ARG 46 HA -0.03 0.44 0.68 -0.75 4.34 4.68 3hb8E1 ARG 46 HB2 -0.02 0.03 0.23 -0.04 1.90 2.10 3hb8E1 ARG 46 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.83 3hb8E1 ARG 46 HG2 -0.02 0.09 0.12 -0.04 1.67 1.82 3hb8E1 ARG 46 HG3 -0.02 0.00 0.06 -0.04 1.67 1.67 3hb8E1 ARG 46 HD2 -0.02 -0.01 -0.10 -0.04 3.22 3.04 3hb8E1 ARG 46 HD3 -0.04 -0.11 0.02 -0.04 3.22 3.05 3hb8E1 LYS 47 H -0.06 0.16 0.35 -0.55 8.42 8.32 3hb8E1 LYS 47 HA -0.04 0.14 0.78 -0.75 4.32 4.44 3hb8E1 LYS 47 HB2 -0.04 0.15 -0.18 -0.04 1.87 1.76 3hb8E1 LYS 47 HB3 -0.07 -0.14 0.04 -0.04 1.79 1.58 3hb8E1 LYS 47 HG2 -0.07 0.19 0.01 -0.04 1.46 1.55 3hb8E1 LYS 47 HG3 -0.05 0.00 0.09 -0.04 1.46 1.46 3hb8E1 LYS 47 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.59 3hb8E1 LYS 47 HD3 -0.08 -0.08 -0.05 -0.04 1.68 1.43 3hb8E1 LYS 47 HE2 -0.06 0.07 -0.01 -0.04 2.99 2.95 3hb8E1 LYS 47 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.89 3hb8E1 ASP 48 H -0.05 0.20 0.16 -0.55 8.40 8.17 3hb8E1 ASP 48 HA -0.06 -0.13 0.71 -0.75 4.63 4.40 3hb8E1 ASP 48 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 3hb8E1 ASP 48 HB3 -0.03 0.04 0.17 -0.04 2.70 2.84 3hb8E1 ASP 49 H -0.03 -0.12 0.18 -0.55 8.40 7.88 3hb8E1 ASP 49 HA -0.05 0.34 0.80 -0.75 4.63 4.96 3hb8E1 ASP 49 HB2 0.03 -0.02 0.20 -0.04 2.71 2.88 3hb8E1 ASP 49 HB3 -0.08 0.12 -0.06 -0.04 2.70 2.65 3hb8E1 ARG 50 H 0.04 0.17 0.13 -0.55 8.46 8.25 3hb8E1 ARG 50 HA 0.01 0.27 0.81 -0.75 4.34 4.68 3hb8E1 ARG 50 HB2 0.05 -0.01 0.05 -0.04 1.90 1.95 3hb8E1 ARG 50 HB3 0.03 0.09 0.16 -0.04 1.80 2.04 3hb8E1 ARG 50 HG2 0.03 0.06 -0.08 -0.04 1.67 1.63 3hb8E1 ARG 50 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 3hb8E1 ARG 50 HD2 0.04 0.05 0.01 -0.04 3.22 3.28 3hb8E1 ARG 50 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 3hb8E1 THR 51 H 0.03 -0.27 -0.11 -0.55 8.28 7.38 3hb8E1 THR 51 HA 0.02 0.28 0.75 -0.75 4.39 4.69 3hb8E1 THR 51 HB 0.03 0.08 0.10 -0.04 4.32 4.49 3hb8E1 THR 51 HG23 0.03 0.00 -0.21 -0.04 1.22 1.01 3hb8E1 GLY 52 H 0.02 -0.23 -0.08 -0.55 8.43 7.59 3hb8E1 GLY 52 HA2 0.00 -0.15 0.42 -0.51 4.01 3.77 3hb8E1 GLY 52 HA3 0.01 0.24 0.47 -0.51 4.01 4.21 3hb8E1 THR 53 H 0.00 -0.30 0.24 -0.55 8.28 7.67 3hb8E1 THR 53 HA 0.05 0.28 0.79 -0.75 4.39 4.75 3hb8E1 THR 53 HB 0.18 -0.06 -0.03 -0.04 4.32 4.36 3hb8E1 THR 53 HG23 0.20 0.01 0.07 -0.04 1.22 1.46 3hb8E1 GLY 54 H -0.05 -0.30 0.21 -0.55 8.43 7.74 3hb8E1 GLY 54 HA2 -0.07 0.13 0.43 -0.51 4.01 3.99 3hb8E1 GLY 54 HA3 -0.04 0.17 0.51 -0.51 4.01 4.15 3hb8E1 THR 55 H -0.09 0.24 0.36 -0.55 8.28 8.24 3hb8E1 THR 55 HA -0.10 0.17 0.60 -0.75 4.39 4.31 3hb8E1 THR 55 HB -0.04 -0.27 0.00 -0.04 4.32 3.97 3hb8E1 THR 55 HG23 -0.56 -0.02 -0.35 -0.04 1.22 0.25 3hb8E1 LEU 56 H 0.01 -0.13 0.02 -0.55 8.37 7.72 3hb8E1 LEU 56 HA -0.01 0.30 0.54 -0.75 4.35 4.43 3hb8E1 LEU 56 HB2 0.01 -0.14 0.10 -0.04 1.64 1.57 3hb8E1 LEU 56 HB3 -0.00 0.34 0.23 -0.04 1.64 2.17 3hb8E1 LEU 56 HG -0.02 0.13 -0.13 -0.04 1.64 1.58 3hb8E1 LEU 56 HD13 -0.01 0.05 -0.39 -0.04 0.93 0.54 3hb8E1 LEU 56 HD23 -0.01 0.04 0.09 -0.04 0.89 0.97 3hb8E1 SER 57 H -0.01 0.17 -0.04 -0.55 8.46 8.04 3hb8E1 SER 57 HA 0.10 0.16 0.44 -0.75 4.49 4.43 3hb8E1 SER 57 HB2 -0.01 0.06 0.06 -0.04 3.95 4.01 3hb8E1 SER 57 HB3 0.04 0.01 -0.13 -0.04 3.93 3.81 3hb8E1 VAL 58 H 0.10 0.54 0.28 -0.55 8.24 8.61 3hb8E1 VAL 58 HA 0.09 0.11 0.78 -0.75 4.13 4.35 3hb8E1 VAL 58 HB 0.09 -0.04 0.12 -0.04 2.12 2.24 3hb8E1 VAL 58 HG13 0.15 0.01 -0.19 -0.04 0.97 0.90 3hb8E1 VAL 58 HG23 0.04 0.05 -0.20 -0.04 0.95 0.79 3hb8E1 PHE 59 H 0.21 0.16 0.12 -0.55 8.34 8.27 3hb8E1 PHE 59 HA 0.01 0.27 0.97 -0.75 4.62 5.12 3hb8E1 PHE 59 HB2 0.01 -0.07 0.09 -0.04 3.15 3.13 3hb8E1 PHE 59 HB3 0.01 0.01 0.18 -0.04 3.06 3.21 3hb8E1 PHE 59 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 3hb8E1 PHE 59 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.25 3hb8E1 PHE 59 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 3hb8E1 GLY 60 H -0.39 0.54 0.36 -0.55 8.43 8.40 3hb8E1 GLY 60 HA2 -0.31 0.05 0.55 -0.51 4.01 3.79 3hb8E1 GLY 60 HA3 -0.17 0.09 0.74 -0.51 4.01 4.15 3hb8E1 MET 61 H -0.18 0.38 0.37 -0.55 8.47 8.49 3hb8E1 MET 61 HA -0.11 0.18 0.68 -0.75 4.52 4.52 3hb8E1 MET 61 HB2 -0.13 -0.13 -0.03 -0.04 2.15 1.83 3hb8E1 MET 61 HB3 -0.10 -0.02 0.03 -0.04 2.03 1.90 3hb8E1 MET 61 HG2 -0.07 0.18 -0.03 -0.04 2.63 2.68 3hb8E1 MET 61 HG3 -0.05 -0.02 -0.57 -0.04 2.56 1.89 3hb8E1 MET 61 HE3 -0.03 0.03 -0.02 -0.04 2.10 2.05 3hb8E1 GLN 62 H -0.11 0.28 0.15 -0.55 8.47 8.24 3hb8E1 GLN 62 HA -0.14 0.51 0.99 -0.75 4.36 4.97 3hb8E1 GLN 62 HB2 -0.10 0.02 -0.27 -0.04 2.15 1.76 3hb8E1 GLN 62 HB3 -0.10 -0.02 0.01 -0.04 2.02 1.86 3hb8E1 GLN 62 HG2 -0.13 -0.05 -0.26 -0.04 2.40 1.92 3hb8E1 GLN 62 HG3 -0.12 0.03 -0.16 -0.04 2.39 2.10 3hb8E1 GLN 62 HE21 -0.08 0.00 -0.10 -0.04 6.97 6.74 3hb8E1 GLN 62 HE22 -0.09 0.00 -0.13 -0.04 7.69 7.44 3hb8E1 ALA 63 H -0.09 0.58 0.37 -0.55 8.40 8.71 3hb8E1 ALA 63 HA -0.18 0.18 0.95 -0.75 4.34 4.54 3hb8E1 ALA 63 HB3 -0.12 0.01 -0.04 -0.04 1.41 1.22 3hb8E1 ARG 64 H -0.28 0.21 0.14 -0.55 8.46 7.97 3hb8E1 ARG 64 HA -0.22 0.18 0.89 -0.75 4.34 4.43 3hb8E1 ARG 64 HB2 -0.13 0.01 -0.03 -0.04 1.90 1.70 3hb8E1 ARG 64 HB3 -0.13 0.01 0.13 -0.04 1.80 1.77 3hb8E1 ARG 64 HG2 -0.05 -0.02 -0.36 -0.04 1.67 1.19 3hb8E1 ARG 64 HG3 -0.08 -0.02 -0.15 -0.04 1.67 1.38 3hb8E1 ARG 64 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 3hb8E1 ARG 64 HD3 -0.03 0.01 -0.11 -0.04 3.22 3.05 3hb8E1 TYR 65 H 0.01 0.66 0.24 -0.55 8.29 8.65 3hb8E1 TYR 65 HA 0.06 0.13 1.01 -0.75 4.56 5.00 3hb8E1 TYR 65 HB2 0.21 0.04 0.20 -0.04 3.06 3.47 3hb8E1 TYR 65 HB3 -0.01 0.04 -0.00 -0.04 2.98 2.97 3hb8E1 TYR 65 HD2 0.21 0.07 -0.05 -0.04 7.15 7.34 3hb8E1 TYR 65 HE2 0.25 -0.02 -0.06 -0.04 6.85 6.98 3hb8E1 SER 66 H 0.09 0.14 0.13 -0.55 8.46 8.27 3hb8E1 SER 66 HA 0.06 0.06 0.61 -0.75 4.49 4.47 3hb8E1 SER 66 HB2 0.04 -0.00 0.10 -0.04 3.95 4.04 3hb8E1 SER 66 HB3 0.05 -0.00 0.12 -0.04 3.93 4.07 3hb8E1 LEU 67 H 0.05 0.68 0.36 -0.55 8.37 8.92 3hb8E1 LEU 67 HA 0.05 0.24 0.79 -0.75 4.35 4.68 3hb8E1 LEU 67 HB2 0.02 0.05 -0.26 -0.04 1.64 1.41 3hb8E1 LEU 67 HB3 0.21 -0.03 0.12 -0.04 1.64 1.91 3hb8E1 LEU 67 HG 0.11 -0.01 -0.21 -0.04 1.64 1.50 3hb8E1 LEU 67 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.87 3hb8E1 LEU 67 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 3hb8E1 ARG 68 H 0.04 -0.03 0.01 -0.55 8.46 7.93 3hb8E1 ARG 68 HA 0.03 0.17 0.68 -0.75 4.34 4.47 3hb8E1 ARG 68 HB2 0.03 -0.07 0.18 -0.04 1.90 2.01 3hb8E1 ARG 68 HB3 0.03 0.01 0.08 -0.04 1.80 1.87 3hb8E1 ARG 68 HG2 0.01 0.26 0.15 -0.04 1.67 2.05 3hb8E1 ARG 68 HG3 0.03 -0.04 0.17 -0.04 1.67 1.79 3hb8E1 ARG 68 HD2 0.03 -0.05 0.03 -0.04 3.22 3.18 3hb8E1 ARG 68 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 3hb8E1 ASP 69 H 0.08 0.25 0.29 -0.55 8.40 8.47 3hb8E1 ASP 69 HA 0.09 -0.00 0.36 -0.75 4.63 4.32 3hb8E1 ASP 69 HB2 0.05 0.24 0.00 -0.04 2.71 2.97 3hb8E1 ASP 69 HB3 0.05 -0.03 0.20 -0.04 2.70 2.89 3hb8E1 GLU 70 H 0.12 0.30 -0.59 -0.55 8.60 7.89 3hb8E1 GLU 70 HA 0.08 0.19 0.60 -0.75 4.29 4.41 3hb8E1 GLU 70 HB2 0.09 -0.03 -0.04 -0.04 2.09 2.07 3hb8E1 GLU 70 HB3 0.08 0.09 -0.22 -0.04 1.99 1.90 3hb8E1 GLU 70 HG2 0.05 0.10 -0.41 -0.04 2.34 2.03 3hb8E1 GLU 70 HG3 -0.02 0.09 -0.38 -0.04 2.34 1.99 3hb8E1 PHE 71 H 0.03 0.78 0.15 -0.55 8.34 8.74 3hb8E1 PHE 71 HA -0.22 0.25 0.90 -0.75 4.62 4.80 3hb8E1 PHE 71 HB2 -0.38 -0.08 -0.17 -0.04 3.15 2.48 3hb8E1 PHE 71 HB3 -0.35 -0.02 -0.18 -0.04 3.06 2.47 3hb8E1 PHE 71 HD2 -0.68 -0.02 -0.26 -0.04 7.28 6.28 3hb8E1 PHE 71 HE2 -0.27 -0.03 -0.28 -0.04 7.38 6.75 3hb8E1 PHE 71 HZ -0.05 0.14 -0.07 -0.04 7.32 7.30 3hb8E1 PRO 72 HA -2.19 0.05 0.27 -0.51 4.44 2.06 3hb8E1 PRO 72 HB2 -0.66 -0.06 0.11 -0.04 2.28 1.62 3hb8E1 PRO 72 HB3 -0.51 0.05 0.00 -0.04 2.02 1.53 3hb8E1 PRO 72 HG2 -1.01 -0.03 -0.09 -0.04 2.03 0.86 3hb8E1 PRO 72 HG3 -0.52 0.07 -0.03 -0.04 2.03 1.50 3hb8E1 PRO 72 HD2 -1.63 0.09 0.10 -0.04 3.68 2.20 3hb8E1 PRO 72 HD3 -0.54 0.31 0.05 -0.04 3.65 3.43 3hb8E1 LEU 73 H -0.26 0.80 0.20 -0.55 8.37 8.56 3hb8E1 LEU 73 HA 0.02 0.07 0.77 -0.75 4.35 4.46 3hb8E1 LEU 73 HB2 0.02 -0.04 -0.10 -0.04 1.64 1.49 3hb8E1 LEU 73 HB3 -0.10 0.07 0.16 -0.04 1.64 1.73 3hb8E1 LEU 73 HG -0.57 0.09 -0.08 -0.04 1.64 1.04 3hb8E1 LEU 73 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.86 3hb8E1 LEU 73 HD23 -1.16 -0.02 -0.02 -0.04 0.89 -0.35 3hb8E1 LEU 74 H 0.15 0.20 0.02 -0.55 8.37 8.19 3hb8E1 LEU 74 HA 0.29 -0.07 0.32 -0.75 4.35 4.13 3hb8E1 LEU 74 HB2 0.02 0.04 0.06 -0.04 1.64 1.73 3hb8E1 LEU 74 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.50 3hb8E1 LEU 74 HG -0.09 0.07 0.12 -0.04 1.64 1.71 3hb8E1 LEU 74 HD13 -0.69 -0.01 0.01 -0.04 0.93 0.19 3hb8E1 LEU 74 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.95 3hb8E1 THR 75 H 0.01 0.04 0.17 -0.55 8.28 7.96 3hb8E1 THR 75 HA 0.08 0.23 0.85 -0.75 4.39 4.79 3hb8E1 THR 75 HB -0.02 0.14 0.01 -0.04 4.32 4.41 3hb8E1 THR 75 HG23 0.12 0.06 -0.12 -0.04 1.22 1.25 3hb8E1 THR 76 H -0.02 0.03 -0.00 -0.55 8.28 7.73 3hb8E1 THR 76 HA -0.12 0.17 0.45 -0.75 4.39 4.13 3hb8E1 THR 76 HB -0.10 0.14 0.14 -0.04 4.32 4.46 3hb8E1 THR 76 HG23 -0.13 -0.00 -0.15 -0.04 1.22 0.90 3hb8E1 LYS 77 H 0.05 0.08 -1.05 -0.55 8.42 6.95 3hb8E1 LYS 77 HA 0.04 0.12 0.32 -0.75 4.32 4.04 3hb8E1 LYS 77 HB2 0.03 0.31 0.02 -0.04 1.87 2.19 3hb8E1 LYS 77 HB3 0.04 -0.12 -0.24 -0.04 1.79 1.43 3hb8E1 LYS 77 HG2 0.05 0.06 -0.25 -0.04 1.46 1.28 3hb8E1 LYS 77 HG3 0.03 -0.02 0.00 -0.04 1.46 1.44 3hb8E1 LYS 77 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 3hb8E1 LYS 77 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 3hb8E1 LYS 77 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 3hb8E1 LYS 77 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3hb8E1 ARG 78 H 0.05 0.20 0.05 -0.55 8.46 8.21 3hb8E1 ARG 78 HA 0.20 0.08 0.43 -0.75 4.34 4.29 3hb8E1 ARG 78 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 3hb8E1 ARG 78 HB3 0.07 -0.05 0.08 -0.04 1.80 1.86 3hb8E1 ARG 78 HG2 0.19 -0.08 -0.36 -0.04 1.67 1.38 3hb8E1 ARG 78 HG3 0.28 0.03 0.02 -0.04 1.67 1.96 3hb8E1 ARG 78 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.17 3hb8E1 ARG 78 HD3 0.13 -0.05 -0.05 -0.04 3.22 3.21 3hb8E1 VAL 79 H 0.35 0.21 0.21 -0.55 8.24 8.45 3hb8E1 VAL 79 HA 0.22 0.13 0.76 -0.75 4.13 4.48 3hb8E1 VAL 79 HB 0.16 -0.02 0.03 -0.04 2.12 2.25 3hb8E1 VAL 79 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.90 3hb8E1 VAL 79 HG23 0.15 0.07 -0.06 -0.04 0.95 1.07 3hb8E1 PHE 80 H 0.42 0.17 0.06 -0.55 8.34 8.44 3hb8E1 PHE 80 HA 0.14 0.16 0.46 -0.75 4.62 4.63 3hb8E1 PHE 80 HB2 0.12 0.12 0.10 -0.04 3.15 3.45 3hb8E1 PHE 80 HB3 0.29 -0.02 0.20 -0.04 3.06 3.48 3hb8E1 PHE 80 HD2 0.07 0.05 0.01 -0.04 7.28 7.36 3hb8E1 PHE 80 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.32 3hb8E1 PHE 80 HZ -0.02 0.14 -0.13 -0.04 7.32 7.27 3hb8E1 TRP 81 H 0.35 0.66 0.20 -0.55 7.97 8.63 3hb8E1 TRP 81 HA -0.24 0.02 0.31 -0.75 4.62 3.96 3hb8E1 TRP 81 HB2 -0.21 0.11 0.10 -0.04 3.23 3.19 3hb8E1 TRP 81 HB3 -0.10 0.02 0.13 -0.04 3.23 3.24 3hb8E1 TRP 81 HD1 -0.14 0.04 -0.10 -0.04 7.22 6.98 3hb8E1 TRP 81 HE1 -0.20 0.08 -0.09 -0.04 10.20 9.95 3hb8E1 TRP 81 HE3 -0.33 -0.03 -0.04 -0.04 7.59 7.16 3hb8E1 TRP 81 HZ2 -0.46 0.05 -0.09 -0.04 7.44 6.89 3hb8E1 TRP 81 HZ3 -0.38 0.06 -0.13 -0.04 7.13 6.64 3hb8E1 TRP 81 HH2 -0.73 0.06 -0.09 -0.04 7.19 6.39 3hb8E1 LYS 82 H -0.06 0.16 -0.14 -0.55 8.42 7.83 3hb8E1 LYS 82 HA -0.46 0.11 0.40 -0.75 4.32 3.61 3hb8E1 LYS 82 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 3hb8E1 LYS 82 HB3 -0.20 -0.03 -0.01 -0.04 1.79 1.51 3hb8E1 LYS 82 HG2 -0.23 -0.02 -0.13 -0.04 1.46 1.05 3hb8E1 LYS 82 HG3 -0.13 0.03 0.05 -0.04 1.46 1.37 3hb8E1 LYS 82 HD2 0.04 0.02 0.00 -0.04 1.69 1.72 3hb8E1 LYS 82 HD3 0.17 -0.04 -0.05 -0.04 1.68 1.72 3hb8E1 LYS 82 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 3hb8E1 LYS 82 HE3 0.03 -0.08 -0.11 -0.04 2.99 2.79 3hb8E1 GLY 83 H -1.35 0.23 -0.47 -0.55 8.43 6.30 3hb8E1 GLY 83 HA2 -0.58 0.05 0.42 -0.51 4.01 3.39 3hb8E1 GLY 83 HA3 -0.74 0.02 0.26 -0.51 4.01 3.04 3hb8E1 VAL 84 H -0.53 0.40 -0.03 -0.55 8.24 7.53 3hb8E1 VAL 84 HA -0.78 -0.00 0.35 -0.75 4.13 2.94 3hb8E1 VAL 84 HB -0.93 0.09 0.17 -0.04 2.12 1.41 3hb8E1 VAL 84 HG13 -0.55 -0.00 -0.25 -0.04 0.97 0.12 3hb8E1 VAL 84 HG23 -0.86 0.03 -0.08 -0.04 0.95 0.01 3hb8E1 LEU 85 H -1.27 0.65 0.00 -0.55 8.37 7.21 3hb8E1 LEU 85 HA -0.78 0.03 0.31 -0.75 4.35 3.15 3hb8E1 LEU 85 HB2 -1.68 -0.00 0.06 -0.04 1.64 -0.03 3hb8E1 LEU 85 HB3 -0.94 0.05 0.08 -0.04 1.64 0.79 3hb8E1 LEU 85 HG -0.35 -0.03 -0.22 -0.04 1.64 1.00 3hb8E1 LEU 85 HD13 -0.62 -0.01 -0.04 -0.04 0.93 0.22 3hb8E1 LEU 85 HD23 -0.14 0.02 0.01 -0.04 0.89 0.74 3hb8E1 GLU 86 H -0.47 0.44 -0.30 -0.55 8.60 7.72 3hb8E1 GLU 86 HA -0.21 0.05 0.49 -0.75 4.29 3.87 3hb8E1 GLU 86 HB2 -0.29 0.13 0.18 -0.04 2.09 2.07 3hb8E1 GLU 86 HB3 -0.20 -0.04 0.04 -0.04 1.99 1.74 3hb8E1 GLU 86 HG2 -0.26 -0.03 0.09 -0.04 2.34 2.10 3hb8E1 GLU 86 HG3 -0.18 0.05 0.06 -0.04 2.34 2.24 3hb8E1 GLU 87 H -0.28 0.55 -0.21 -0.55 8.60 8.11 3hb8E1 GLU 87 HA -0.18 0.01 0.48 -0.75 4.29 3.84 3hb8E1 GLU 87 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 3hb8E1 GLU 87 HB3 -0.13 0.08 0.15 -0.04 1.99 2.06 3hb8E1 GLU 87 HG2 -0.68 -0.05 -0.10 -0.04 2.34 1.47 3hb8E1 GLU 87 HG3 0.17 -0.07 -0.02 -0.04 2.34 2.37 3hb8E1 LEU 88 H -0.30 0.64 0.00 -0.55 8.37 8.16 3hb8E1 LEU 88 HA -0.11 -0.02 0.36 -0.75 4.35 3.83 3hb8E1 LEU 88 HB2 -0.20 0.03 0.07 -0.04 1.64 1.50 3hb8E1 LEU 88 HB3 -0.25 0.11 0.03 -0.04 1.64 1.48 3hb8E1 LEU 88 HG 0.05 -0.01 -0.17 -0.04 1.64 1.47 3hb8E1 LEU 88 HD13 0.23 -0.01 -0.01 -0.04 0.93 1.10 3hb8E1 LEU 88 HD23 -0.16 0.03 -0.13 -0.04 0.89 0.59 3hb8E1 LEU 89 H -0.17 0.39 -0.41 -0.55 8.37 7.64 3hb8E1 LEU 89 HA 0.03 0.05 0.36 -0.75 4.35 4.05 3hb8E1 LEU 89 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 3hb8E1 LEU 89 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 3hb8E1 LEU 89 HG -0.13 0.07 -0.03 -0.04 1.64 1.50 3hb8E1 LEU 89 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 3hb8E1 LEU 89 HD23 0.13 -0.00 -0.18 -0.04 0.89 0.80 3hb8E1 TRP 90 H -0.00 0.29 -0.43 -0.55 7.97 7.28 3hb8E1 TRP 90 HA -0.13 0.02 0.38 -0.75 4.62 4.14 3hb8E1 TRP 90 HB2 -0.26 0.15 0.18 -0.04 3.23 3.27 3hb8E1 TRP 90 HB3 -0.54 0.23 0.23 -0.04 3.23 3.11 3hb8E1 TRP 90 HD1 -0.11 0.06 -0.05 -0.04 7.22 7.08 3hb8E1 TRP 90 HE1 -0.11 -0.02 -0.10 -0.04 10.20 9.93 3hb8E1 TRP 90 HE3 -0.81 0.07 -0.05 -0.04 7.59 6.76 3hb8E1 TRP 90 HZ2 -0.24 -0.18 -0.77 -0.04 7.44 6.21 3hb8E1 TRP 90 HZ3 -1.64 -0.03 -0.09 -0.04 7.13 5.33 3hb8E1 TRP 90 HH2 -1.04 -0.01 -0.18 -0.04 7.19 5.92 3hb8E1 PHE 91 H -0.31 0.44 -0.20 -0.55 8.34 7.72 3hb8E1 PHE 91 HA -0.61 -0.03 0.49 -0.75 4.62 3.72 3hb8E1 PHE 91 HB2 -0.34 0.18 0.14 -0.04 3.15 3.09 3hb8E1 PHE 91 HB3 -1.19 -0.03 -0.09 -0.04 3.06 1.70 3hb8E1 PHE 91 HD2 -0.61 0.00 -0.05 -0.04 7.28 6.58 3hb8E1 PHE 91 HE2 -0.25 -0.03 -0.09 -0.04 7.38 6.97 3hb8E1 PHE 91 HZ 0.07 -0.03 -0.07 -0.04 7.32 7.24 3hb8E1 ILE 92 H 0.16 0.67 0.00 -0.55 8.25 8.53 3hb8E1 ILE 92 HA 0.31 -0.03 0.30 -0.75 4.18 4.01 3hb8E1 ILE 92 HB 0.14 0.14 0.04 -0.04 1.89 2.17 3hb8E1 ILE 92 HG12 0.19 0.45 0.09 -0.04 1.49 2.18 3hb8E1 ILE 92 HG13 0.19 -0.01 -0.06 -0.04 1.21 1.29 3hb8E1 ILE 92 HG23 0.17 0.01 -0.15 -0.04 0.93 0.92 3hb8E1 ILE 92 HD13 0.38 -0.05 -0.04 -0.04 0.88 1.13 3hb8E1 LYS 93 H 0.02 0.28 -0.69 -0.55 8.42 7.48 3hb8E1 LYS 93 HA 0.06 0.06 0.46 -0.75 4.32 4.14 3hb8E1 LYS 93 HB2 -0.00 0.12 0.09 -0.04 1.87 2.03 3hb8E1 LYS 93 HB3 0.03 -0.10 0.04 -0.04 1.79 1.72 3hb8E1 LYS 93 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 3hb8E1 LYS 93 HG3 0.07 0.08 0.00 -0.04 1.46 1.57 3hb8E1 LYS 93 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.68 3hb8E1 LYS 93 HD3 0.11 0.01 -0.08 -0.04 1.68 1.69 3hb8E1 LYS 93 HE2 0.11 -0.05 -0.00 -0.04 2.99 3.00 3hb8E1 LYS 93 HE3 0.07 -0.00 0.00 -0.04 2.99 3.02 3hb8E1 GLY 94 H -0.05 0.77 -0.32 -0.55 8.43 8.29 3hb8E1 GLY 94 HA2 -0.06 -0.03 0.20 -0.51 4.01 3.61 3hb8E1 GLY 94 HA3 0.06 0.05 0.24 -0.51 4.01 3.84 3hb8E1 SER 95 H -0.30 0.30 -0.25 -0.55 8.46 7.65 3hb8E1 SER 95 HA -0.06 0.10 0.49 -0.75 4.49 4.27 3hb8E1 SER 95 HB2 -0.03 0.09 0.03 -0.04 3.95 4.00 3hb8E1 SER 95 HB3 -0.77 0.14 0.09 -0.04 3.93 3.34 3hb8E1 THR 96 H -0.02 0.21 0.17 -0.55 8.28 8.10 3hb8E1 THR 96 HA -0.38 0.15 0.81 -0.75 4.39 4.22 3hb8E1 THR 96 HB -0.09 0.08 0.27 -0.04 4.32 4.53 3hb8E1 THR 96 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.02 3hb8E1 ASN 97 H 0.23 0.15 -0.05 -0.55 8.53 8.32 3hb8E1 ASN 97 HA 0.16 0.35 0.95 -0.75 4.76 5.47 3hb8E1 ASN 97 HB2 0.11 0.11 0.01 -0.04 2.88 3.07 3hb8E1 ASN 97 HB3 0.19 0.03 0.17 -0.04 2.79 3.14 3hb8E1 ASN 97 HD21 0.05 0.06 -0.03 -0.04 7.03 7.07 3hb8E1 ASN 97 HD22 0.07 0.13 -0.01 -0.04 7.74 7.89 3hb8E1 ALA 98 H 0.16 0.81 0.26 -0.55 8.40 9.08 3hb8E1 ALA 98 HA -0.24 0.04 0.28 -0.75 4.34 3.67 3hb8E1 ALA 98 HB3 0.08 -0.00 -0.07 -0.04 1.41 1.37 3hb8E1 LYS 99 H 0.04 0.14 -0.19 -0.55 8.42 7.85 3hb8E1 LYS 99 HA -0.03 0.04 0.36 -0.75 4.32 3.93 3hb8E1 LYS 99 HB2 0.03 -0.01 0.02 -0.04 1.87 1.88 3hb8E1 LYS 99 HB3 0.01 0.06 -0.02 -0.04 1.79 1.79 3hb8E1 LYS 99 HG2 0.03 -0.09 0.06 -0.04 1.46 1.42 3hb8E1 LYS 99 HG3 0.03 0.13 0.02 -0.04 1.46 1.59 3hb8E1 LYS 99 HD2 0.01 0.04 -0.01 -0.04 1.69 1.68 3hb8E1 LYS 99 HD3 0.00 -0.09 -0.04 -0.04 1.68 1.51 3hb8E1 LYS 99 HE2 0.03 -0.03 -0.23 -0.04 2.99 2.72 3hb8E1 LYS 99 HE3 0.02 0.08 -0.07 -0.04 2.99 2.98 3hb8E1 GLU 100 H 0.07 0.20 -0.25 -0.55 8.60 8.07 3hb8E1 GLU 100 HA 0.01 0.07 0.36 -0.75 4.29 3.98 3hb8E1 GLU 100 HB2 0.14 -0.04 0.11 -0.04 2.09 2.26 3hb8E1 GLU 100 HB3 0.34 0.09 0.09 -0.04 1.99 2.47 3hb8E1 GLU 100 HG2 0.18 0.02 0.01 -0.04 2.34 2.51 3hb8E1 GLU 100 HG3 0.18 0.03 -0.13 -0.04 2.34 2.37 3hb8E1 LEU 101 H -0.41 0.24 -0.30 -0.55 8.37 7.36 3hb8E1 LEU 101 HA -0.45 0.12 0.51 -0.75 4.35 3.77 3hb8E1 LEU 101 HB2 -2.52 -0.01 0.03 -0.04 1.64 -0.90 3hb8E1 LEU 101 HB3 -1.01 0.03 0.12 -0.04 1.64 0.74 3hb8E1 LEU 101 HG -0.41 0.16 -0.15 -0.04 1.64 1.20 3hb8E1 LEU 101 HD13 -0.43 -0.00 -0.09 -0.04 0.93 0.37 3hb8E1 LEU 101 HD23 -0.72 -0.06 -0.06 -0.04 0.89 0.01 3hb8E1 SER 102 H -0.22 0.46 -0.01 -0.55 8.46 8.15 3hb8E1 SER 102 HA -0.11 0.26 0.30 -0.75 4.49 4.18 3hb8E1 SER 102 HB2 -0.09 -0.06 0.07 -0.04 3.95 3.83 3hb8E1 SER 102 HB3 -0.06 0.08 0.15 -0.04 3.93 4.05 3hb8E1 SER 103 H -0.07 0.59 -0.06 -0.55 8.46 8.38 3hb8E1 SER 103 HA -0.03 -0.01 0.30 -0.75 4.49 3.99 3hb8E1 SER 103 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 3hb8E1 SER 103 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 3hb8E1 LYS 104 H -0.10 0.27 -0.90 -0.55 8.42 7.14 3hb8E1 LYS 104 HA -0.04 0.08 0.54 -0.75 4.32 4.14 3hb8E1 LYS 104 HB2 -0.13 0.27 0.17 -0.04 1.87 2.14 3hb8E1 LYS 104 HB3 -0.10 -0.12 0.16 -0.04 1.79 1.69 3hb8E1 LYS 104 HG2 -0.06 -0.03 0.07 -0.04 1.46 1.40 3hb8E1 LYS 104 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.40 3hb8E1 LYS 104 HD2 -0.04 -0.12 -0.27 -0.04 1.69 1.22 3hb8E1 LYS 104 HD3 -0.06 0.43 0.12 -0.04 1.68 2.13 3hb8E1 LYS 104 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3hb8E1 LYS 104 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3hb8E1 GLY 105 H -0.05 0.92 -0.31 -0.55 8.43 8.45 3hb8E1 GLY 105 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 3hb8E1 GLY 105 HA3 0.01 0.12 0.75 -0.51 4.01 4.38 3hb8E1 VAL 106 H -0.08 0.23 -0.39 -0.55 8.24 7.45 3hb8E1 VAL 106 HA 0.14 0.03 0.56 -0.75 4.13 4.11 3hb8E1 VAL 106 HB -0.17 0.10 0.06 -0.04 2.12 2.07 3hb8E1 VAL 106 HG13 -0.01 -0.07 -0.11 -0.04 0.97 0.75 3hb8E1 VAL 106 HG23 -0.23 0.02 -0.12 -0.04 0.95 0.58 3hb8E1 LYS 107 H 0.06 0.24 0.08 -0.55 8.42 8.25 3hb8E1 LYS 107 HA -0.05 0.11 0.89 -0.75 4.32 4.51 3hb8E1 LYS 107 HB2 -0.03 -0.08 0.14 -0.04 1.87 1.86 3hb8E1 LYS 107 HB3 -0.03 0.10 -0.09 -0.04 1.79 1.73 3hb8E1 LYS 107 HG2 0.01 0.09 0.10 -0.04 1.46 1.62 3hb8E1 LYS 107 HG3 -0.03 -0.04 0.10 -0.04 1.46 1.46 3hb8E1 LYS 107 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3hb8E1 LYS 107 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 3hb8E1 LYS 107 HE2 -0.00 0.26 -0.02 -0.04 2.99 3.19 3hb8E1 LYS 107 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3hb8E1 ILE 108 H -0.01 0.21 -0.19 -0.55 8.25 7.70 3hb8E1 ILE 108 HA -0.10 0.27 0.84 -0.75 4.18 4.43 3hb8E1 ILE 108 HB -0.25 0.05 0.05 -0.04 1.89 1.69 3hb8E1 ILE 108 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.39 3hb8E1 ILE 108 HG13 0.05 0.03 -0.21 -0.04 1.21 1.04 3hb8E1 ILE 108 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 3hb8E1 ILE 108 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 3hb8E1 TRP 109 H 0.08 0.05 -0.02 -0.55 7.97 7.54 3hb8E1 TRP 109 HA -0.08 0.28 0.84 -0.75 4.62 4.91 3hb8E1 TRP 109 HB2 -0.31 0.01 0.02 -0.04 3.23 2.90 3hb8E1 TRP 109 HB3 -0.03 0.03 -0.02 -0.04 3.23 3.17 3hb8E1 TRP 109 HD1 -0.26 -0.06 -0.12 -0.04 7.22 6.74 3hb8E1 TRP 109 HE1 0.23 0.02 -0.09 -0.04 10.20 10.31 3hb8E1 TRP 109 HE3 0.11 -0.02 -0.03 -0.04 7.59 7.61 3hb8E1 TRP 109 HZ2 0.50 -0.02 -0.05 -0.04 7.44 7.83 3hb8E1 TRP 109 HZ3 0.12 0.07 -0.06 -0.04 7.13 7.22 3hb8E1 TRP 109 HH2 0.36 0.01 -0.05 -0.04 7.19 7.47 3hb8E1 ASP 110 H 0.01 0.06 -0.18 -0.55 8.40 7.74 3hb8E1 ASP 110 HA 0.03 0.02 0.22 -0.75 4.63 4.14 3hb8E1 ASP 110 HB2 -0.02 0.08 -0.04 -0.04 2.71 2.69 3hb8E1 ASP 110 HB3 -0.00 0.06 -0.09 -0.04 2.70 2.62 3hb8E1 ALA 111 H -0.05 0.15 -0.39 -0.55 8.40 7.56 3hb8E1 ALA 111 HA -0.02 0.05 0.37 -0.75 4.34 3.98 3hb8E1 ALA 111 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 3hb8E1 ASN 112 H -0.16 0.18 -0.22 -0.55 8.53 7.78 3hb8E1 ASN 112 HA -1.08 0.08 0.41 -0.75 4.76 3.42 3hb8E1 ASN 112 HB2 0.03 0.06 0.07 -0.04 2.88 3.01 3hb8E1 ASN 112 HB3 -0.17 0.06 0.04 -0.04 2.79 2.68 3hb8E1 ASN 112 HD21 -0.32 0.01 0.01 -0.04 7.03 6.68 3hb8E1 ASN 112 HD22 -0.28 -0.03 0.06 -0.04 7.74 7.45 3hb8E1 GLY 113 H -0.00 0.30 -0.64 -0.55 8.43 7.54 3hb8E1 GLY 113 HA2 0.09 0.28 0.72 -0.51 4.01 4.59 3hb8E1 GLY 113 HA3 0.08 -0.17 0.25 -0.51 4.01 3.66 3hb8E1 SER 114 H 0.04 0.40 -0.11 -0.55 8.46 8.24 3hb8E1 SER 114 HA 0.06 0.03 0.48 -0.75 4.49 4.31 3hb8E1 SER 114 HB2 0.06 -0.09 0.16 -0.04 3.95 4.04 3hb8E1 SER 114 HB3 0.05 0.10 0.18 -0.04 3.93 4.22 3hb8E1 ARG 115 H 0.06 0.12 0.18 -0.55 8.46 8.28 3hb8E1 ARG 115 HA 0.09 0.18 0.36 -0.75 4.34 4.21 3hb8E1 ARG 115 HB2 0.05 0.01 0.15 -0.04 1.90 2.07 3hb8E1 ARG 115 HB3 0.05 -0.07 0.14 -0.04 1.80 1.88 3hb8E1 ARG 115 HG2 0.04 -0.00 -0.02 -0.04 1.67 1.64 3hb8E1 ARG 115 HG3 0.05 0.01 -0.25 -0.04 1.67 1.44 3hb8E1 ARG 115 HD2 0.04 -0.04 0.04 -0.04 3.22 3.23 3hb8E1 ARG 115 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 3hb8E1 ASP 116 H 0.08 0.01 -0.13 -0.55 8.40 7.82 3hb8E1 ASP 116 HA 0.05 0.11 0.38 -0.75 4.63 4.41 3hb8E1 ASP 116 HB2 0.10 -0.05 0.08 -0.04 2.71 2.80 3hb8E1 ASP 116 HB3 0.05 0.07 0.01 -0.04 2.70 2.79 3hb8E1 PHE 117 H 0.25 0.05 -0.16 -0.55 8.34 7.93 3hb8E1 PHE 117 HA 0.03 0.03 0.38 -0.75 4.62 4.30 3hb8E1 PHE 117 HB2 0.05 -0.03 0.12 -0.04 3.15 3.24 3hb8E1 PHE 117 HB3 0.08 0.11 0.04 -0.04 3.06 3.24 3hb8E1 PHE 117 HD2 0.07 0.01 -0.12 -0.04 7.28 7.20 3hb8E1 PHE 117 HE2 0.06 0.11 0.04 -0.04 7.38 7.55 3hb8E1 PHE 117 HZ 0.04 0.01 0.04 -0.04 7.32 7.37 3hb8E1 LEU 118 H 0.30 0.41 -0.20 -0.55 8.37 8.33 3hb8E1 LEU 118 HA 0.39 0.03 0.32 -0.75 4.35 4.34 3hb8E1 LEU 118 HB2 0.17 0.04 0.02 -0.04 1.64 1.83 3hb8E1 LEU 118 HB3 0.25 0.11 0.05 -0.04 1.64 2.00 3hb8E1 LEU 118 HG 0.21 0.03 -0.10 -0.04 1.64 1.74 3hb8E1 LEU 118 HD13 0.11 -0.09 -0.18 -0.04 0.93 0.72 3hb8E1 LEU 118 HD23 0.22 -0.01 0.05 -0.04 0.89 1.11 3hb8E1 ASP 119 H 0.09 0.39 -0.42 -0.55 8.40 7.91 3hb8E1 ASP 119 HA 0.03 -0.04 0.16 -0.75 4.63 4.02 3hb8E1 ASP 119 HB2 0.02 0.13 0.17 -0.04 2.71 2.99 3hb8E1 ASP 119 HB3 -0.00 -0.07 -0.03 -0.04 2.70 2.55 3hb8E1 SER 120 H -0.06 0.50 -0.00 -0.55 8.46 8.35 3hb8E1 SER 120 HA -0.10 -0.01 0.42 -0.75 4.49 4.04 3hb8E1 SER 120 HB2 -0.18 -0.06 0.07 -0.04 3.95 3.74 3hb8E1 SER 120 HB3 -0.14 -0.04 0.13 -0.04 3.93 3.84 3hb8E1 LEU 121 H -0.18 0.44 -0.16 -0.55 8.37 7.92 3hb8E1 LEU 121 HA -0.27 0.03 0.38 -0.75 4.35 3.73 3hb8E1 LEU 121 HB2 -0.40 0.02 0.03 -0.04 1.64 1.25 3hb8E1 LEU 121 HB3 -0.47 0.06 0.10 -0.04 1.64 1.29 3hb8E1 LEU 121 HG -0.14 0.07 -0.00 -0.04 1.64 1.53 3hb8E1 LEU 121 HD13 0.53 0.04 0.02 -0.04 0.93 1.48 3hb8E1 LEU 121 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.64 3hb8E1 GLY 122 H -0.23 0.34 -0.80 -0.55 8.43 7.19 3hb8E1 GLY 122 HA2 -0.15 0.01 0.30 -0.51 4.01 3.66 3hb8E1 GLY 122 HA3 -0.30 0.14 0.79 -0.51 4.01 4.13 3hb8E1 PHE 123 H -0.26 0.52 -0.04 -0.55 8.34 8.00 3hb8E1 PHE 123 HA 0.02 0.07 0.75 -0.75 4.62 4.72 3hb8E1 PHE 123 HB2 0.06 0.05 0.23 -0.04 3.15 3.45 3hb8E1 PHE 123 HB3 0.05 -0.13 0.12 -0.04 3.06 3.05 3hb8E1 PHE 123 HD2 0.05 -0.07 -0.06 -0.04 7.28 7.17 3hb8E1 PHE 123 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.22 3hb8E1 PHE 123 HZ -0.01 0.41 0.11 -0.04 7.32 7.80 3hb8E1 SER 124 H 0.08 0.37 -0.21 -0.55 8.46 8.15 3hb8E1 SER 124 HA 0.07 0.12 0.45 -0.75 4.49 4.38 3hb8E1 SER 124 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 3hb8E1 SER 124 HB3 0.02 0.06 0.04 -0.04 3.93 4.00 3hb8E1 THR 125 H 0.11 0.07 -0.26 -0.55 8.28 7.65 3hb8E1 THR 125 HA 0.05 0.23 0.82 -0.75 4.39 4.73 3hb8E1 THR 125 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 3hb8E1 THR 125 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 3hb8E1 ARG 126 H 0.11 0.22 -0.35 -0.55 8.46 7.88 3hb8E1 ARG 126 HA 0.04 0.01 0.56 -0.75 4.34 4.20 3hb8E1 ARG 126 HB2 0.12 0.16 0.06 -0.04 1.90 2.20 3hb8E1 ARG 126 HB3 0.05 0.08 0.02 -0.04 1.80 1.91 3hb8E1 ARG 126 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.59 3hb8E1 ARG 126 HG3 0.06 -0.07 -0.01 -0.04 1.67 1.60 3hb8E1 ARG 126 HD2 -0.11 0.07 0.05 -0.04 3.22 3.18 3hb8E1 ARG 126 HD3 -0.07 0.05 0.05 -0.04 3.22 3.20 3hb8E1 GLU 127 H 0.03 0.02 0.20 -0.55 8.60 8.30 3hb8E1 GLU 127 HA 0.03 0.10 0.51 -0.75 4.29 4.18 3hb8E1 GLU 127 HB2 0.03 -0.07 0.02 -0.04 2.09 2.02 3hb8E1 GLU 127 HB3 0.02 0.03 0.10 -0.04 1.99 2.11 3hb8E1 GLU 127 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 3hb8E1 GLU 127 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 3hb8E1 GLU 128 H 0.04 0.09 0.16 -0.55 8.60 8.35 3hb8E1 GLU 128 HA 0.07 0.21 0.41 -0.75 4.29 4.22 3hb8E1 GLU 128 HB2 0.05 0.00 0.15 -0.04 2.09 2.25 3hb8E1 GLU 128 HB3 0.04 -0.05 0.16 -0.04 1.99 2.10 3hb8E1 GLU 128 HG2 0.04 -0.06 -0.21 -0.04 2.34 2.06 3hb8E1 GLU 128 HG3 0.05 0.23 0.16 -0.04 2.34 2.75 3hb8E1 GLY 129 H 0.07 0.68 0.31 -0.55 8.43 8.95 3hb8E1 GLY 129 HA2 0.07 -0.09 0.40 -0.51 4.01 3.89 3hb8E1 GLY 129 HA3 0.06 0.06 0.85 -0.51 4.01 4.46 3hb8E1 ASP 130 H 0.06 0.55 -0.20 -0.55 8.40 8.26 3hb8E1 ASP 130 HA 0.07 0.00 0.56 -0.75 4.63 4.51 3hb8E1 ASP 130 HB2 0.04 -0.04 0.15 -0.04 2.71 2.83 3hb8E1 ASP 130 HB3 0.04 0.14 0.24 -0.04 2.70 3.08 3hb8E1 LEU 131 H 0.06 0.65 0.55 -0.55 8.37 9.09 3hb8E1 LEU 131 HA 0.06 0.17 0.55 -0.75 4.35 4.38 3hb8E1 LEU 131 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 3hb8E1 LEU 131 HB3 0.11 -0.08 0.12 -0.04 1.64 1.74 3hb8E1 LEU 131 HG 0.16 0.21 0.18 -0.04 1.64 2.14 3hb8E1 LEU 131 HD13 0.11 -0.05 -0.12 -0.04 0.93 0.82 3hb8E1 LEU 131 HD23 0.26 -0.01 -0.22 -0.04 0.89 0.89 3hb8E1 GLY 132 H -0.07 -0.03 -0.14 -0.55 8.43 7.65 3hb8E1 GLY 132 HA2 -0.53 0.04 0.19 -0.51 4.01 3.20 3hb8E1 GLY 132 HA3 -0.46 0.36 0.61 -0.51 4.01 4.01 3hb8E1 PRO 133 HA -0.74 0.06 0.40 -0.51 4.44 3.65 3hb8E1 PRO 133 HB2 -0.30 0.03 0.18 -0.04 2.28 2.14 3hb8E1 PRO 133 HB3 -0.21 0.03 0.08 -0.04 2.02 1.88 3hb8E1 PRO 133 HG2 -0.47 0.07 0.06 -0.04 2.03 1.65 3hb8E1 PRO 133 HG3 -1.73 -0.01 -0.02 -0.04 2.03 0.22 3hb8E1 PRO 133 HD2 -0.52 0.17 -0.12 -0.04 3.68 3.17 3hb8E1 PRO 133 HD3 -0.99 0.14 0.06 -0.04 3.65 2.82 3hb8E1 VAL 134 H -0.30 0.54 -0.17 -0.55 8.24 7.76 3hb8E1 VAL 134 HA -0.25 0.22 0.54 -0.75 4.13 3.89 3hb8E1 VAL 134 HB -0.24 -0.15 0.10 -0.04 2.12 1.79 3hb8E1 VAL 134 HG13 -0.04 0.06 -0.07 -0.04 0.97 0.88 3hb8E1 VAL 134 HG23 -0.29 0.06 -0.06 -0.04 0.95 0.61 3hb8E1 TYR 135 H -0.46 0.15 0.10 -0.55 8.29 7.53 3hb8E1 TYR 135 HA -0.37 0.10 0.37 -0.75 4.56 3.90 3hb8E1 TYR 135 HB2 -0.86 -0.06 0.09 -0.04 3.06 2.18 3hb8E1 TYR 135 HB3 -1.87 0.06 -0.03 -0.04 2.98 1.11 3hb8E1 TYR 135 HD2 -0.05 0.03 0.02 -0.04 7.15 7.10 3hb8E1 TYR 135 HE2 0.42 0.09 0.02 -0.04 6.85 7.34 3hb8E1 GLY 136 H -0.47 0.11 -0.13 -0.55 8.43 7.40 3hb8E1 GLY 136 HA2 -0.33 0.08 0.40 -0.51 4.01 3.64 3hb8E1 GLY 136 HA3 -0.32 0.13 0.21 -0.51 4.01 3.52 3hb8E1 PHE 137 H -0.04 0.20 -0.33 -0.55 8.34 7.62 3hb8E1 PHE 137 HA 0.03 0.08 0.30 -0.75 4.62 4.27 3hb8E1 PHE 137 HB2 -0.10 -0.03 -0.01 -0.04 3.15 2.97 3hb8E1 PHE 137 HB3 -0.20 0.08 -0.12 -0.04 3.06 2.78 3hb8E1 PHE 137 HD2 -0.18 0.05 -0.11 -0.04 7.28 7.00 3hb8E1 PHE 137 HE2 -1.03 0.02 -0.12 -0.04 7.38 6.21 3hb8E1 PHE 137 HZ -0.32 -0.04 -0.44 -0.04 7.32 6.48 3hb8E1 GLN 138 H -0.01 0.42 -0.28 -0.55 8.47 8.06 3hb8E1 GLN 138 HA -0.08 -0.05 0.30 -0.75 4.36 3.77 3hb8E1 GLN 138 HB2 0.13 0.02 0.10 -0.04 2.15 2.36 3hb8E1 GLN 138 HB3 0.33 0.05 0.06 -0.04 2.02 2.42 3hb8E1 GLN 138 HG2 -0.06 0.09 -0.13 -0.04 2.40 2.25 3hb8E1 GLN 138 HG3 0.02 0.26 0.09 -0.04 2.39 2.72 3hb8E1 GLN 138 HE21 -0.07 -0.12 0.03 -0.04 6.97 6.76 3hb8E1 GLN 138 HE22 -0.05 0.61 0.10 -0.04 7.69 8.31 3hb8E1 TRP 139 H 0.22 0.75 -0.08 -0.55 7.97 8.31 3hb8E1 TRP 139 HA 0.02 -0.01 0.39 -0.75 4.62 4.26 3hb8E1 TRP 139 HB2 -0.04 0.17 0.07 -0.04 3.23 3.39 3hb8E1 TRP 139 HB3 -0.01 -0.10 -0.05 -0.04 3.23 3.03 3hb8E1 TRP 139 HD1 0.09 0.02 -0.16 -0.04 7.22 7.12 3hb8E1 TRP 139 HE1 0.22 -0.01 -0.12 -0.04 10.20 10.25 3hb8E1 TRP 139 HE3 0.04 0.07 -0.21 -0.04 7.59 7.45 3hb8E1 TRP 139 HZ2 -0.01 -0.02 -0.10 -0.04 7.44 7.27 3hb8E1 TRP 139 HZ3 0.09 0.03 -0.08 -0.04 7.13 7.13 3hb8E1 TRP 139 HH2 -0.13 -0.01 -0.08 -0.04 7.19 6.93 3hb8E1 ARG 140 H -0.05 0.45 -0.22 -0.55 8.46 8.09 3hb8E1 ARG 140 HA -0.11 -0.02 1.28 -0.75 4.34 4.74 3hb8E1 ARG 140 HB2 -0.57 0.09 -0.03 -0.04 1.90 1.35 3hb8E1 ARG 140 HB3 -0.27 -0.09 0.11 -0.04 1.80 1.51 3hb8E1 ARG 140 HG2 0.13 -0.20 -0.53 -0.04 1.67 1.04 3hb8E1 ARG 140 HG3 0.03 0.18 -0.03 -0.04 1.67 1.81 3hb8E1 ARG 140 HD2 0.13 0.08 -0.00 -0.04 3.22 3.39 3hb8E1 ARG 140 HD3 0.02 0.07 -0.08 -0.04 3.22 3.19 3hb8E1 HIS 141 H -0.30 0.55 0.03 -0.55 8.41 8.14 3hb8E1 HIS 141 HA -0.14 0.26 0.60 -0.75 4.63 4.59 3hb8E1 HIS 141 HB2 -1.31 -0.01 0.05 -0.04 3.26 1.94 3hb8E1 HIS 141 HB3 -0.41 -0.09 -0.00 -0.04 3.20 2.66 3hb8E1 HIS 141 HD2 0.06 -0.00 -0.10 -0.04 6.97 6.88 3hb8E1 HIS 141 HE1 0.08 -0.16 -0.17 -0.04 7.75 7.46 3hb8E1 PHE 142 H 0.04 0.52 0.12 -0.55 8.34 8.47 3hb8E1 PHE 142 HA -0.17 0.00 0.50 -0.75 4.62 4.20 3hb8E1 PHE 142 HB2 -0.04 0.40 0.32 -0.04 3.15 3.79 3hb8E1 PHE 142 HB3 -0.03 -0.10 0.23 -0.04 3.06 3.12 3hb8E1 PHE 142 HD2 0.02 0.06 -0.14 -0.04 7.28 7.17 3hb8E1 PHE 142 HE2 0.06 -0.01 -0.21 -0.04 7.38 7.18 3hb8E1 PHE 142 HZ 0.07 0.00 -0.01 -0.04 7.32 7.34 3hb8E1 GLY 143 H -0.53 0.16 0.23 -0.55 8.43 7.74 3hb8E1 GLY 143 HA2 -0.11 -0.02 0.38 -0.51 4.01 3.75 3hb8E1 GLY 143 HA3 0.10 0.12 0.66 -0.51 4.01 4.38 3hb8E1 ALA 144 H -0.12 0.47 -0.28 -0.55 8.40 7.93 3hb8E1 ALA 144 HA 0.07 0.01 0.45 -0.75 4.34 4.11 3hb8E1 ALA 144 HB3 0.02 0.02 -0.16 -0.04 1.41 1.25 3hb8E1 GLU 145 H 0.13 0.12 0.11 -0.55 8.60 8.41 3hb8E1 GLU 145 HA 0.10 0.10 0.61 -0.75 4.29 4.34 3hb8E1 GLU 145 HB2 0.07 -0.01 0.13 -0.04 2.09 2.24 3hb8E1 GLU 145 HB3 0.09 -0.03 0.16 -0.04 1.99 2.17 3hb8E1 GLU 145 HG2 0.04 -0.03 0.01 -0.04 2.34 2.31 3hb8E1 GLU 145 HG3 0.05 0.08 -0.10 -0.04 2.34 2.33 3hb8E1 TYR 146 H 0.14 0.18 0.14 -0.55 8.29 8.19 3hb8E1 TYR 146 HA -0.26 0.02 0.33 -0.75 4.56 3.89 3hb8E1 TYR 146 HB2 -0.48 0.03 0.04 -0.04 3.06 2.61 3hb8E1 TYR 146 HB3 -0.24 0.03 0.04 -0.04 2.98 2.77 3hb8E1 TYR 146 HD2 -1.54 0.07 -0.20 -0.04 7.15 5.43 3hb8E1 TYR 146 HE2 -0.43 0.03 -0.20 -0.04 6.85 6.21 3hb8E1 ARG 147 H -0.63 0.08 0.04 -0.55 8.46 7.39 3hb8E1 ARG 147 HA -0.14 0.23 0.86 -0.75 4.34 4.54 3hb8E1 ARG 147 HB2 -0.24 -0.12 0.25 -0.04 1.90 1.75 3hb8E1 ARG 147 HB3 -0.16 -0.02 0.13 -0.04 1.80 1.71 3hb8E1 ARG 147 HG2 -0.01 0.17 -0.20 -0.04 1.67 1.59 3hb8E1 ARG 147 HG3 -0.11 -0.04 0.01 -0.04 1.67 1.50 3hb8E1 ARG 147 HD2 -0.04 0.13 -0.06 -0.04 3.22 3.22 3hb8E1 ARG 147 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.10 3hb8E1 ASP 148 H -0.32 0.09 0.21 -0.55 8.40 7.84 3hb8E1 ASP 148 HA -0.15 0.29 0.85 -0.75 4.63 4.87 3hb8E1 ASP 148 HB2 -0.07 -0.07 0.19 -0.04 2.71 2.72 3hb8E1 ASP 148 HB3 -0.09 0.15 -0.01 -0.04 2.70 2.71 3hb8E1 MET 149 H -0.02 0.19 0.14 -0.55 8.47 8.23 3hb8E1 MET 149 HA 0.05 0.20 0.49 -0.75 4.52 4.50 3hb8E1 MET 149 HB2 0.07 -0.06 0.05 -0.04 2.15 2.17 3hb8E1 MET 149 HB3 0.08 -0.00 0.06 -0.04 2.03 2.13 3hb8E1 MET 149 HG2 0.02 -0.02 0.08 -0.04 2.63 2.67 3hb8E1 MET 149 HG3 0.02 0.08 -0.24 -0.04 2.56 2.38 3hb8E1 MET 149 HE3 0.03 0.03 -0.07 -0.04 2.10 2.06 3hb8E1 GLU 150 H -0.09 -0.08 -0.47 -0.55 8.60 7.42 3hb8E1 GLU 150 HA -0.03 0.26 0.92 -0.75 4.29 4.68 3hb8E1 GLU 150 HB2 -0.06 -0.06 -0.01 -0.04 2.09 1.92 3hb8E1 GLU 150 HB3 -0.05 0.05 0.06 -0.04 1.99 2.01 3hb8E1 GLU 150 HG2 -0.00 -0.07 -0.34 -0.04 2.34 1.88 3hb8E1 GLU 150 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.22 3hb8E1 SER 151 H -0.22 0.02 -0.12 -0.55 8.46 7.60 3hb8E1 SER 151 HA -0.26 0.06 0.33 -0.75 4.49 3.86 3hb8E1 SER 151 HB2 -1.27 0.08 -0.10 -0.04 3.95 2.62 3hb8E1 SER 151 HB3 -0.51 0.05 0.12 -0.04 3.93 3.56 3hb8E1 ASP 152 H -0.38 0.17 0.16 -0.55 8.40 7.80 3hb8E1 ASP 152 HA -0.22 0.19 0.89 -0.75 4.63 4.73 3hb8E1 ASP 152 HB2 -0.13 0.05 0.06 -0.04 2.71 2.65 3hb8E1 ASP 152 HB3 -0.15 0.00 0.20 -0.04 2.70 2.71 3hb8E1 TYR 153 H -0.14 0.22 0.04 -0.55 8.29 7.86 3hb8E1 TYR 153 HA -0.12 0.24 0.91 -0.75 4.56 4.83 3hb8E1 TYR 153 HB2 -0.96 0.05 -0.02 -0.04 3.06 2.08 3hb8E1 TYR 153 HB3 -0.53 0.05 0.07 -0.04 2.98 2.54 3hb8E1 TYR 153 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 3hb8E1 TYR 153 HE2 -0.16 0.14 -0.07 -0.04 6.85 6.73 3hb8E1 SER 154 H -0.03 0.02 -0.15 -0.55 8.46 7.75 3hb8E1 SER 154 HA 0.13 0.04 0.40 -0.75 4.49 4.31 3hb8E1 SER 154 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 3hb8E1 SER 154 HB3 0.04 0.04 0.04 -0.04 3.93 4.00 3hb8E1 GLY 155 H 0.13 0.11 0.19 -0.55 8.43 8.31 3hb8E1 GLY 155 HA2 0.08 -0.02 0.39 -0.51 4.01 3.95 3hb8E1 GLY 155 HA3 0.06 0.00 0.35 -0.51 4.01 3.91 3hb8E1 GLN 156 H 0.10 0.38 -0.90 -0.55 8.47 7.51 3hb8E1 GLN 156 HA 0.08 0.01 0.59 -0.75 4.36 4.29 3hb8E1 GLN 156 HB2 0.13 0.05 0.05 -0.04 2.15 2.34 3hb8E1 GLN 156 HB3 0.12 -0.15 0.07 -0.04 2.02 2.01 3hb8E1 GLN 156 HG2 0.07 -0.03 -0.02 -0.04 2.40 2.37 3hb8E1 GLN 156 HG3 0.06 0.19 -0.13 -0.04 2.39 2.47 3hb8E1 GLN 156 HE21 0.01 -0.04 0.10 -0.04 6.97 6.99 3hb8E1 GLN 156 HE22 0.00 0.04 0.11 -0.04 7.69 7.81 3hb8E1 GLY 157 H 0.07 0.02 0.05 -0.55 8.43 8.03 3hb8E1 GLY 157 HA2 0.05 0.07 0.03 -0.51 4.01 3.65 3hb8E1 GLY 157 HA3 0.02 -0.01 0.03 -0.51 4.01 3.54 3hb8E1 VAL 158 H 0.10 0.41 0.10 -0.55 8.24 8.30 3hb8E1 VAL 158 HA 0.04 0.18 0.91 -0.75 4.13 4.51 3hb8E1 VAL 158 HB 0.08 -0.04 0.15 -0.04 2.12 2.27 3hb8E1 VAL 158 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 3hb8E1 VAL 158 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 3hb8E1 ASP 159 H 0.01 0.20 0.03 -0.55 8.40 8.09 3hb8E1 ASP 159 HA -0.07 0.18 0.62 -0.75 4.63 4.61 3hb8E1 ASP 159 HB2 -0.01 0.17 0.16 -0.04 2.71 2.98 3hb8E1 ASP 159 HB3 -0.01 -0.08 0.27 -0.04 2.70 2.84 3hb8E1 GLN 160 H -0.00 0.55 0.15 -0.55 8.47 8.61 3hb8E1 GLN 160 HA -0.04 0.02 0.37 -0.75 4.36 3.95 3hb8E1 GLN 160 HB2 -0.04 0.09 0.21 -0.04 2.15 2.38 3hb8E1 GLN 160 HB3 -0.08 -0.02 0.17 -0.04 2.02 2.05 3hb8E1 GLN 160 HG2 -0.11 -0.05 0.07 -0.04 2.40 2.26 3hb8E1 GLN 160 HG3 0.01 0.20 0.14 -0.04 2.39 2.69 3hb8E1 GLN 160 HE21 0.16 0.65 0.18 -0.04 6.97 7.92 3hb8E1 GLN 160 HE22 0.25 0.30 0.16 -0.04 7.69 8.35 3hb8E1 LEU 161 H -0.03 0.42 -0.05 -0.55 8.37 8.16 3hb8E1 LEU 161 HA -0.13 0.08 0.43 -0.75 4.35 3.98 3hb8E1 LEU 161 HB2 -0.04 0.05 0.05 -0.04 1.64 1.66 3hb8E1 LEU 161 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 3hb8E1 LEU 161 HG -0.01 -0.04 -0.20 -0.04 1.64 1.35 3hb8E1 LEU 161 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.70 3hb8E1 LEU 161 HD23 0.15 0.01 -0.05 -0.04 0.89 0.96 3hb8E1 GLN 162 H -0.02 0.14 -0.06 -0.55 8.47 7.98 3hb8E1 GLN 162 HA -0.03 0.02 0.39 -0.75 4.36 3.99 3hb8E1 GLN 162 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.24 3hb8E1 GLN 162 HB3 -0.01 0.09 0.09 -0.04 2.02 2.14 3hb8E1 GLN 162 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 3hb8E1 GLN 162 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.31 3hb8E1 GLN 162 HE21 -0.03 0.04 0.05 -0.04 6.97 6.99 3hb8E1 GLN 162 HE22 -0.03 -0.02 0.09 -0.04 7.69 7.69 3hb8E1 LYS 163 H -0.03 0.54 -0.22 -0.55 8.42 8.16 3hb8E1 LYS 163 HA -0.02 -0.01 0.38 -0.75 4.32 3.91 3hb8E1 LYS 163 HB2 -0.02 0.13 0.10 -0.04 1.87 2.03 3hb8E1 LYS 163 HB3 -0.03 0.11 0.06 -0.04 1.79 1.89 3hb8E1 LYS 163 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.34 3hb8E1 LYS 163 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.41 3hb8E1 LYS 163 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 3hb8E1 LYS 163 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3hb8E1 LYS 163 HE2 -0.04 0.05 0.01 -0.04 2.99 2.97 3hb8E1 LYS 163 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3hb8E1 VAL 164 H -0.05 0.48 -0.27 -0.55 8.24 7.85 3hb8E1 VAL 164 HA -0.02 -0.02 0.38 -0.75 4.13 3.71 3hb8E1 VAL 164 HB -0.09 0.15 0.21 -0.04 2.12 2.35 3hb8E1 VAL 164 HG13 -0.21 -0.02 -0.24 -0.04 0.97 0.45 3hb8E1 VAL 164 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 3hb8E1 ILE 165 H -0.09 0.51 -0.04 -0.55 8.25 8.08 3hb8E1 ILE 165 HA -0.13 0.05 0.37 -0.75 4.18 3.72 3hb8E1 ILE 165 HB -0.06 0.04 0.18 -0.04 1.89 2.02 3hb8E1 ILE 165 HG12 -0.12 0.01 0.00 -0.04 1.49 1.34 3hb8E1 ILE 165 HG13 -0.11 0.15 0.06 -0.04 1.21 1.27 3hb8E1 ILE 165 HG23 -0.05 0.00 -0.15 -0.04 0.93 0.69 3hb8E1 ILE 165 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 3hb8E1 ASP 166 H -0.05 0.58 -0.03 -0.55 8.40 8.36 3hb8E1 ASP 166 HA -0.04 0.01 0.38 -0.75 4.63 4.23 3hb8E1 ASP 166 HB2 -0.03 0.12 0.15 -0.04 2.71 2.91 3hb8E1 ASP 166 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 3hb8E1 THR 167 H -0.04 0.60 -0.22 -0.55 8.28 8.07 3hb8E1 THR 167 HA -0.02 -0.08 0.35 -0.75 4.39 3.87 3hb8E1 THR 167 HB -0.02 0.12 0.13 -0.04 4.32 4.51 3hb8E1 THR 167 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 3hb8E1 ILE 168 H -0.06 0.63 -0.14 -0.55 8.25 8.13 3hb8E1 ILE 168 HA -0.04 -0.04 0.27 -0.75 4.18 3.62 3hb8E1 ILE 168 HB -0.09 0.18 0.10 -0.04 1.89 2.04 3hb8E1 ILE 168 HG12 -0.11 0.36 0.06 -0.04 1.49 1.76 3hb8E1 ILE 168 HG13 -0.21 -0.10 -0.09 -0.04 1.21 0.78 3hb8E1 ILE 168 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.68 3hb8E1 ILE 168 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 3hb8E1 LYS 169 H -0.05 0.37 -0.39 -0.55 8.42 7.80 3hb8E1 LYS 169 HA -0.04 0.11 0.58 -0.75 4.32 4.21 3hb8E1 LYS 169 HB2 -0.04 0.05 0.17 -0.04 1.87 2.01 3hb8E1 LYS 169 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 3hb8E1 LYS 169 HG2 -0.05 0.06 0.03 -0.04 1.46 1.46 3hb8E1 LYS 169 HG3 -0.06 0.11 0.01 -0.04 1.46 1.48 3hb8E1 LYS 169 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.53 3hb8E1 LYS 169 HD3 -0.04 -0.09 -0.09 -0.04 1.68 1.41 3hb8E1 LYS 169 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.86 3hb8E1 LYS 169 HE3 -0.05 0.06 0.02 -0.04 2.99 2.98 3hb8E1 THR 170 H -0.03 0.51 0.09 -0.55 8.28 8.30 3hb8E1 THR 170 HA -0.02 0.05 0.54 -0.75 4.39 4.21 3hb8E1 THR 170 HB -0.02 -0.06 -0.06 -0.04 4.32 4.14 3hb8E1 THR 170 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.16 3hb8E1 ASN 171 H -0.03 0.55 -0.10 -0.55 8.53 8.41 3hb8E1 ASN 171 HA -0.03 0.14 0.62 -0.75 4.76 4.74 3hb8E1 ASN 171 HB2 -0.02 -0.14 0.13 -0.04 2.88 2.81 3hb8E1 ASN 171 HB3 -0.02 0.06 0.09 -0.04 2.79 2.88 3hb8E1 ASN 171 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 3hb8E1 ASN 171 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.66 3hb8E1 PRO 172 HA -0.04 0.10 0.46 -0.51 4.44 4.44 3hb8E1 PRO 172 HB2 -0.08 -0.06 -0.04 -0.04 2.28 2.06 3hb8E1 PRO 172 HB3 -0.05 0.26 0.14 -0.04 2.02 2.32 3hb8E1 PRO 172 HG2 -0.05 -0.12 0.06 -0.04 2.03 1.88 3hb8E1 PRO 172 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3hb8E1 PRO 172 HD2 -0.03 0.09 0.00 -0.04 3.68 3.70 3hb8E1 PRO 172 HD3 -0.04 0.41 -0.16 -0.04 3.65 3.82 3hb8E1 ASP 173 H -0.05 0.07 -0.24 -0.55 8.40 7.63 3hb8E1 ASP 173 HA -0.11 0.19 0.56 -0.75 4.63 4.52 3hb8E1 ASP 173 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.63 3hb8E1 ASP 173 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.70 3hb8E1 ASP 174 H -0.02 0.37 -0.42 -0.55 8.40 7.77 3hb8E1 ASP 174 HA -0.00 -0.07 0.34 -0.75 4.63 4.15 3hb8E1 ASP 174 HB2 -0.01 0.32 0.16 -0.04 2.71 3.14 3hb8E1 ASP 174 HB3 0.00 0.00 0.01 -0.04 2.70 2.67 3hb8E1 ARG 175 H 0.02 0.10 0.16 -0.55 8.46 8.17 3hb8E1 ARG 175 HA 0.07 0.27 0.88 -0.75 4.34 4.81 3hb8E1 ARG 175 HB2 0.02 -0.04 0.12 -0.04 1.90 1.96 3hb8E1 ARG 175 HB3 0.04 -0.02 0.19 -0.04 1.80 1.97 3hb8E1 ARG 175 HG2 0.08 0.13 -0.09 -0.04 1.67 1.75 3hb8E1 ARG 175 HG3 0.03 0.05 0.02 -0.04 1.67 1.72 3hb8E1 ARG 175 HD2 0.05 -0.04 0.02 -0.04 3.22 3.21 3hb8E1 ARG 175 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 3hb8E1 ARG 176 H 0.02 0.12 -0.24 -0.55 8.46 7.81 3hb8E1 ARG 176 HA 0.01 0.22 0.82 -0.75 4.34 4.64 3hb8E1 ARG 176 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 3hb8E1 ARG 176 HB3 -0.01 0.01 0.18 -0.04 1.80 1.94 3hb8E1 ARG 176 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.62 3hb8E1 ARG 176 HG3 -0.00 0.07 -0.06 -0.04 1.67 1.64 3hb8E1 ARG 176 HD2 0.01 -0.02 -0.42 -0.04 3.22 2.74 3hb8E1 ARG 176 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.09 3hb8E1 ILE 177 H 0.05 0.24 -0.16 -0.55 8.25 7.83 3hb8E1 ILE 177 HA 0.05 0.10 0.56 -0.75 4.18 4.14 3hb8E1 ILE 177 HB 0.17 0.11 0.32 -0.04 1.89 2.45 3hb8E1 ILE 177 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 3hb8E1 ILE 177 HG13 0.05 -0.22 -0.06 -0.04 1.21 0.93 3hb8E1 ILE 177 HG23 0.13 0.00 -0.02 -0.04 0.93 1.00 3hb8E1 ILE 177 HD13 0.04 0.06 -0.03 -0.04 0.88 0.92 3hb8E1 ILE 178 H 0.02 0.43 0.31 -0.55 8.25 8.46 3hb8E1 ILE 178 HA -0.01 0.28 1.06 -0.75 4.18 4.76 3hb8E1 ILE 178 HB -0.03 0.03 -0.02 -0.04 1.89 1.83 3hb8E1 ILE 178 HG12 -0.02 0.02 -0.26 -0.04 1.49 1.19 3hb8E1 ILE 178 HG13 0.00 -0.14 -0.84 -0.04 1.21 0.19 3hb8E1 ILE 178 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.58 3hb8E1 ILE 178 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 3hb8E1 MET 179 H -0.03 0.62 0.29 -0.55 8.47 8.80 3hb8E1 MET 179 HA -0.07 0.15 0.87 -0.75 4.52 4.71 3hb8E1 MET 179 HB2 -0.07 0.03 0.03 -0.04 2.15 2.10 3hb8E1 MET 179 HB3 -0.20 -0.07 -0.00 -0.04 2.03 1.72 3hb8E1 MET 179 HG2 -0.18 0.01 -0.01 -0.04 2.63 2.41 3hb8E1 MET 179 HG3 -0.12 0.12 -0.20 -0.04 2.56 2.32 3hb8E1 MET 179 HE3 -0.34 0.01 -0.09 -0.04 2.10 1.63 3hb8E1 CYS 180 H -0.07 0.23 0.10 -0.55 8.50 8.22 3hb8E1 CYS 180 HA 0.14 0.16 1.13 -0.75 4.58 5.25 3hb8E1 CYS 180 HB2 -0.03 -0.00 -0.01 -0.04 2.97 2.89 3hb8E1 CYS 180 HB3 -0.14 0.02 0.08 -0.04 2.97 2.89 3hb8E1 ALA 181 H 0.33 0.72 0.44 -0.55 8.40 9.35 3hb8E1 ALA 181 HA 0.38 0.13 0.77 -0.75 4.34 4.86 3hb8E1 ALA 181 HB3 0.41 0.04 0.08 -0.04 1.41 1.89 3hb8E1 TRP 182 H 0.45 0.17 0.14 -0.55 7.97 8.19 3hb8E1 TRP 182 HA 0.09 0.09 0.66 -0.75 4.62 4.70 3hb8E1 TRP 182 HB2 0.13 -0.02 0.14 -0.04 3.23 3.43 3hb8E1 TRP 182 HB3 0.12 -0.01 0.19 -0.04 3.23 3.50 3hb8E1 TRP 182 HD1 0.09 -0.02 -0.16 -0.04 7.22 7.09 3hb8E1 TRP 182 HE1 0.06 0.00 -0.06 -0.04 10.20 10.16 3hb8E1 TRP 182 HE3 0.10 -0.01 -0.06 -0.04 7.59 7.57 3hb8E1 TRP 182 HZ2 0.06 0.01 -0.03 -0.04 7.44 7.43 3hb8E1 TRP 182 HZ3 0.08 0.17 -0.05 -0.04 7.13 7.29 3hb8E1 TRP 182 HH2 0.07 -0.00 -0.04 -0.04 7.19 7.17 3hb8E1 ASN 183 H -0.23 0.29 0.15 -0.55 8.53 8.19 3hb8E1 ASN 183 HA 0.17 0.24 0.88 -0.75 4.76 5.30 3hb8E1 ASN 183 HB2 -0.26 0.12 -0.04 -0.04 2.88 2.66 3hb8E1 ASN 183 HB3 -0.24 -0.03 0.23 -0.04 2.79 2.71 3hb8E1 ASN 183 HD21 -0.67 0.01 0.07 -0.04 7.03 6.40 3hb8E1 ASN 183 HD22 -0.97 0.05 0.06 -0.04 7.74 6.84 3hb8E1 PRO 184 HA -0.12 0.07 0.40 -0.51 4.44 4.28 3hb8E1 PRO 184 HB2 0.11 0.03 0.03 -0.04 2.28 2.41 3hb8E1 PRO 184 HB3 0.17 0.05 0.09 -0.04 2.02 2.29 3hb8E1 PRO 184 HG2 0.30 0.06 0.05 -0.04 2.03 2.40 3hb8E1 PRO 184 HG3 0.60 0.03 -0.00 -0.04 2.03 2.62 3hb8E1 PRO 184 HD2 0.20 0.09 0.20 -0.04 3.68 4.13 3hb8E1 PRO 184 HD3 0.38 0.44 0.05 -0.04 3.65 4.47 3hb8E1 ARG 185 H -0.04 0.05 -0.35 -0.55 8.46 7.56 3hb8E1 ARG 185 HA -0.02 0.17 0.63 -0.75 4.34 4.36 3hb8E1 ARG 185 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 3hb8E1 ARG 185 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.73 3hb8E1 ARG 185 HG2 -0.01 0.03 0.10 -0.04 1.67 1.75 3hb8E1 ARG 185 HG3 0.00 -0.00 0.02 -0.04 1.67 1.65 3hb8E1 ARG 185 HD2 -0.04 0.01 -0.28 -0.04 3.22 2.88 3hb8E1 ARG 185 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 3hb8E1 ASP 186 H -0.15 0.17 -0.05 -0.55 8.40 7.82 3hb8E1 ASP 186 HA -0.11 0.16 0.73 -0.75 4.63 4.66 3hb8E1 ASP 186 HB2 -0.20 0.05 0.14 -0.04 2.71 2.66 3hb8E1 ASP 186 HB3 -0.20 -0.01 0.16 -0.04 2.70 2.61 3hb8E1 LEU 187 H -0.19 0.20 -0.28 -0.55 8.37 7.55 3hb8E1 LEU 187 HA -0.27 -0.02 0.33 -0.75 4.35 3.64 3hb8E1 LEU 187 HB2 -0.15 0.18 0.06 -0.04 1.64 1.68 3hb8E1 LEU 187 HB3 -0.20 -0.01 -0.06 -0.04 1.64 1.34 3hb8E1 LEU 187 HG -0.53 0.14 -0.16 -0.04 1.64 1.05 3hb8E1 LEU 187 HD13 -0.33 0.00 -0.02 -0.04 0.93 0.54 3hb8E1 LEU 187 HD23 -1.07 -0.02 -0.01 -0.04 0.89 -0.24 3hb8E1 PRO 188 HA 0.04 0.10 0.47 -0.51 4.44 4.53 3hb8E1 PRO 188 HB2 0.05 0.04 -0.02 -0.04 2.28 2.31 3hb8E1 PRO 188 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 3hb8E1 PRO 188 HG2 0.00 0.02 -0.05 -0.04 2.03 1.97 3hb8E1 PRO 188 HG3 0.00 0.03 0.02 -0.04 2.03 2.05 3hb8E1 PRO 188 HD2 -0.07 0.01 -0.50 -0.04 3.68 3.08 3hb8E1 PRO 188 HD3 -0.04 0.11 0.01 -0.04 3.65 3.69 3hb8E1 LEU 189 H -0.04 0.27 -0.33 -0.55 8.37 7.72 3hb8E1 LEU 189 HA 0.09 0.12 0.61 -0.75 4.35 4.42 3hb8E1 LEU 189 HB2 -0.18 0.11 0.14 -0.04 1.64 1.66 3hb8E1 LEU 189 HB3 -0.27 -0.10 0.04 -0.04 1.64 1.27 3hb8E1 LEU 189 HG -0.02 0.02 0.02 -0.04 1.64 1.61 3hb8E1 LEU 189 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3hb8E1 LEU 189 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 3hb8E1 MET 190 H -0.10 0.28 -0.15 -0.55 8.47 7.95 3hb8E1 MET 190 HA -0.18 0.01 0.45 -0.75 4.52 4.05 3hb8E1 MET 190 HB2 -0.11 0.13 -0.03 -0.04 2.15 2.10 3hb8E1 MET 190 HB3 -0.08 -0.05 -0.08 -0.04 2.03 1.78 3hb8E1 MET 190 HG2 -0.23 -0.09 -0.42 -0.04 2.63 1.84 3hb8E1 MET 190 HG3 -0.22 0.14 -0.09 -0.04 2.56 2.35 3hb8E1 MET 190 HE3 -0.26 0.03 0.09 -0.04 2.10 1.91 3hb8E1 ALA 191 H 0.01 0.52 0.31 -0.55 8.40 8.69 3hb8E1 ALA 191 HA 0.36 0.11 0.42 -0.75 4.34 4.48 3hb8E1 ALA 191 HB3 0.17 -0.02 0.17 -0.04 1.41 1.68 3hb8E1 LEU 192 H 0.11 0.08 -0.44 -0.55 8.37 7.58 3hb8E1 LEU 192 HA 0.15 0.18 0.51 -0.75 4.35 4.43 3hb8E1 LEU 192 HB2 0.12 0.06 -0.29 -0.04 1.64 1.49 3hb8E1 LEU 192 HB3 0.27 -0.13 -0.08 -0.04 1.64 1.66 3hb8E1 LEU 192 HG 0.09 0.16 -0.18 -0.04 1.64 1.66 3hb8E1 LEU 192 HD13 0.08 0.00 0.05 -0.04 0.93 1.02 3hb8E1 LEU 192 HD23 -0.15 -0.05 -0.07 -0.04 0.89 0.58 3hb8E1 PRO 193 HA -0.15 0.14 0.49 -0.51 4.44 4.40 3hb8E1 PRO 193 HB2 0.08 0.03 -0.05 -0.04 2.28 2.29 3hb8E1 PRO 193 HB3 -0.05 0.08 0.06 -0.04 2.02 2.07 3hb8E1 PRO 193 HG2 0.12 -0.06 0.05 -0.04 2.03 2.09 3hb8E1 PRO 193 HG3 0.10 0.04 0.03 -0.04 2.03 2.15 3hb8E1 PRO 193 HD2 0.10 0.04 0.16 -0.04 3.68 3.94 3hb8E1 PRO 193 HD3 0.07 0.25 0.06 -0.04 3.65 3.98 3hb8E1 PRO 194 HA -0.03 -0.06 0.40 -0.51 4.44 4.23 3hb8E1 PRO 194 HB2 0.09 0.03 -0.21 -0.04 2.28 2.15 3hb8E1 PRO 194 HB3 -0.51 0.01 0.07 -0.04 2.02 1.54 3hb8E1 PRO 194 HG2 0.19 -0.03 -0.00 -0.04 2.03 2.15 3hb8E1 PRO 194 HG3 -0.17 0.17 -0.01 -0.04 2.03 1.98 3hb8E1 PRO 194 HD2 -0.48 0.08 0.19 -0.04 3.68 3.43 3hb8E1 PRO 194 HD3 -0.28 0.20 0.21 -0.04 3.65 3.75 3hb8E1 CYS 195 H 0.19 0.09 0.17 -0.55 8.50 8.40 3hb8E1 CYS 195 HA 0.19 0.14 0.65 -0.75 4.58 4.80 3hb8E1 CYS 195 HB2 -0.20 -0.04 0.11 -0.04 2.97 2.80 3hb8E1 CYS 195 HB3 0.06 0.04 0.09 -0.04 2.97 3.12 3hb8E1 HIS 196 H 0.23 0.07 -0.07 -0.55 8.41 8.09 3hb8E1 HIS 196 HA 0.20 0.14 0.80 -0.75 4.63 5.02 3hb8E1 HIS 196 HB2 0.60 0.01 0.12 -0.04 3.26 3.95 3hb8E1 HIS 196 HB3 0.15 0.06 -0.06 -0.04 3.20 3.32 3hb8E1 HIS 196 HD2 0.02 0.02 -0.02 -0.04 6.97 6.94 3hb8E1 HIS 196 HE1 0.28 -0.00 -0.09 -0.04 7.75 7.89 3hb8E1 ALA 197 H 0.28 0.24 0.18 -0.55 8.40 8.56 3hb8E1 ALA 197 HA 0.46 -0.01 0.32 -0.75 4.34 4.36 3hb8E1 ALA 197 HB3 0.22 0.02 0.15 -0.04 1.41 1.76 3hb8E1 LEU 198 H 0.24 0.39 0.19 -0.55 8.37 8.64 3hb8E1 LEU 198 HA 0.20 0.17 0.62 -0.75 4.35 4.59 3hb8E1 LEU 198 HB2 0.05 0.14 0.09 -0.04 1.64 1.88 3hb8E1 LEU 198 HB3 0.14 -0.03 0.06 -0.04 1.64 1.76 3hb8E1 LEU 198 HG 0.05 -0.10 -0.10 -0.04 1.64 1.46 3hb8E1 LEU 198 HD13 -0.01 0.01 -0.33 -0.04 0.93 0.55 3hb8E1 LEU 198 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 3hb8E1 CYS 199 H 0.02 0.54 0.36 -0.55 8.50 8.86 3hb8E1 CYS 199 HA -0.08 0.24 1.06 -0.75 4.58 5.05 3hb8E1 CYS 199 HB2 -0.19 0.13 0.05 -0.04 2.97 2.92 3hb8E1 CYS 199 HB3 -0.10 -0.13 -0.09 -0.04 2.97 2.62 3hb8E1 GLN 200 H -0.19 0.53 0.38 -0.55 8.47 8.64 3hb8E1 GLN 200 HA -0.13 0.32 1.09 -0.75 4.36 4.89 3hb8E1 GLN 200 HB2 -0.06 -0.05 -0.10 -0.04 2.15 1.90 3hb8E1 GLN 200 HB3 -0.08 -0.10 0.05 -0.04 2.02 1.85 3hb8E1 GLN 200 HG2 0.03 0.00 -0.35 -0.04 2.40 2.04 3hb8E1 GLN 200 HG3 0.02 0.12 -0.08 -0.04 2.39 2.41 3hb8E1 GLN 200 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 3hb8E1 GLN 200 HE22 0.06 0.05 -0.12 -0.04 7.69 7.64 3hb8E1 PHE 201 H 0.10 0.77 0.34 -0.55 8.34 9.00 3hb8E1 PHE 201 HA 0.08 0.22 1.12 -0.75 4.62 5.28 3hb8E1 PHE 201 HB2 0.01 -0.03 0.11 -0.04 3.15 3.20 3hb8E1 PHE 201 HB3 0.03 0.07 0.00 -0.04 3.06 3.13 3hb8E1 PHE 201 HD2 0.02 0.11 -0.10 -0.04 7.28 7.27 3hb8E1 PHE 201 HE2 -0.02 -0.04 -0.17 -0.04 7.38 7.11 3hb8E1 PHE 201 HZ -0.02 -0.06 -0.17 -0.04 7.32 7.03 3hb8E1 TYR 202 H 0.30 0.61 0.28 -0.55 8.29 8.93 3hb8E1 TYR 202 HA 0.05 0.25 0.89 -0.75 4.56 4.99 3hb8E1 TYR 202 HB2 0.02 -0.02 -0.15 -0.04 3.06 2.87 3hb8E1 TYR 202 HB3 0.04 -0.14 0.02 -0.04 2.98 2.87 3hb8E1 TYR 202 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.04 3hb8E1 TYR 202 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.74 3hb8E1 VAL 203 H -0.47 0.32 0.18 -0.55 8.24 7.72 3hb8E1 VAL 203 HA -0.12 0.31 1.13 -0.75 4.13 4.70 3hb8E1 VAL 203 HB -0.13 0.23 0.13 -0.04 2.12 2.31 3hb8E1 VAL 203 HG13 -0.08 -0.02 -0.28 -0.04 0.97 0.55 3hb8E1 VAL 203 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 3hb8E1 VAL 204 H -0.12 0.66 0.20 -0.55 8.24 8.42 3hb8E1 VAL 204 HA -0.15 0.08 0.78 -0.75 4.13 4.08 3hb8E1 VAL 204 HB -0.44 0.05 -0.27 -0.04 2.12 1.42 3hb8E1 VAL 204 HG13 0.11 0.00 -0.04 -0.04 0.97 1.01 3hb8E1 VAL 204 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.88 3hb8E1 ASN 205 H -0.05 0.17 0.14 -0.55 8.53 8.23 3hb8E1 ASN 205 HA -0.02 0.04 0.37 -0.75 4.76 4.39 3hb8E1 ASN 205 HB2 -0.00 0.16 0.14 -0.04 2.88 3.14 3hb8E1 ASN 205 HB3 -0.00 0.02 0.20 -0.04 2.79 2.97 3hb8E1 ASN 205 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 3hb8E1 ASN 205 HD22 0.02 0.06 -0.16 -0.04 7.74 7.62 3hb8E1 SER 206 H -0.04 0.08 -0.11 -0.55 8.46 7.84 3hb8E1 SER 206 HA -0.03 0.07 0.27 -0.75 4.49 4.04 3hb8E1 SER 206 HB2 -0.01 0.19 -0.20 -0.04 3.95 3.88 3hb8E1 SER 206 HB3 -0.02 -0.01 0.20 -0.04 3.93 4.06 3hb8E1 GLU 207 H -0.02 0.32 -0.80 -0.55 8.60 7.56 3hb8E1 GLU 207 HA -0.01 0.30 1.03 -0.75 4.29 4.85 3hb8E1 GLU 207 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 3hb8E1 GLU 207 HB3 0.02 -0.07 -0.07 -0.04 1.99 1.84 3hb8E1 GLU 207 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 3hb8E1 GLU 207 HG3 0.00 0.20 0.02 -0.04 2.34 2.53 3hb8E1 LEU 208 H 0.00 0.71 0.20 -0.55 8.37 8.73 3hb8E1 LEU 208 HA 0.05 0.31 1.15 -0.75 4.35 5.10 3hb8E1 LEU 208 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.53 3hb8E1 LEU 208 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 3hb8E1 LEU 208 HG 0.13 -0.08 -0.30 -0.04 1.64 1.35 3hb8E1 LEU 208 HD13 0.10 0.07 -0.01 -0.04 0.93 1.04 3hb8E1 LEU 208 HD23 -0.09 0.00 -0.18 -0.04 0.89 0.58 3hb8E1 SER 209 H 0.19 0.56 0.32 -0.55 8.46 8.98 3hb8E1 SER 209 HA 0.15 0.17 1.01 -0.75 4.49 5.07 3hb8E1 SER 209 HB2 0.26 -0.01 0.06 -0.04 3.95 4.22 3hb8E1 SER 209 HB3 0.10 0.02 0.13 -0.04 3.93 4.14 3hb8E1 CYS 210 H 0.16 0.53 0.41 -0.55 8.50 9.04 3hb8E1 CYS 210 HA -0.01 0.33 0.97 -0.75 4.58 5.11 3hb8E1 CYS 210 HB2 0.34 0.07 -0.15 -0.04 2.97 3.19 3hb8E1 CYS 210 HB3 0.32 -0.05 0.05 -0.04 2.97 3.25 3hb8E1 GLN 211 H -0.13 0.62 0.38 -0.55 8.47 8.79 3hb8E1 GLN 211 HA -0.21 0.29 1.19 -0.75 4.36 4.87 3hb8E1 GLN 211 HB2 -0.12 -0.05 -0.01 -0.04 2.15 1.94 3hb8E1 GLN 211 HB3 -0.10 -0.03 0.09 -0.04 2.02 1.94 3hb8E1 GLN 211 HG2 -0.07 0.05 -0.28 -0.04 2.40 2.05 3hb8E1 GLN 211 HG3 -0.15 -0.01 -0.04 -0.04 2.39 2.15 3hb8E1 GLN 211 HE21 -0.06 0.00 -0.11 -0.04 6.97 6.76 3hb8E1 GLN 211 HE22 -0.05 0.02 -0.13 -0.04 7.69 7.50 3hb8E1 LEU 212 H -0.17 0.61 0.40 -0.55 8.37 8.67 3hb8E1 LEU 212 HA -0.08 0.22 1.17 -0.75 4.35 4.90 3hb8E1 LEU 212 HB2 -0.15 0.02 -0.07 -0.04 1.64 1.40 3hb8E1 LEU 212 HB3 0.14 0.02 0.12 -0.04 1.64 1.88 3hb8E1 LEU 212 HG -0.01 -0.03 -0.45 -0.04 1.64 1.11 3hb8E1 LEU 212 HD13 -0.52 0.01 -0.15 -0.04 0.93 0.23 3hb8E1 LEU 212 HD23 -0.23 -0.02 -0.14 -0.04 0.89 0.46 3hb8E1 TYR 213 H 0.08 0.70 0.30 -0.55 8.29 8.81 3hb8E1 TYR 213 HA -0.04 0.41 1.12 -0.75 4.56 5.30 3hb8E1 TYR 213 HB2 -0.06 0.02 -0.04 -0.04 3.06 2.94 3hb8E1 TYR 213 HB3 -0.03 -0.07 0.22 -0.04 2.98 3.07 3hb8E1 TYR 213 HD2 -0.07 -0.07 -0.09 -0.04 7.15 6.88 3hb8E1 TYR 213 HE2 -0.14 -0.00 -0.14 -0.04 6.85 6.52 3hb8E1 GLN 214 H -0.25 0.56 0.20 -0.55 8.47 8.43 3hb8E1 GLN 214 HA 0.10 0.11 1.32 -0.75 4.36 5.13 3hb8E1 GLN 214 HB2 0.25 0.08 -0.02 -0.04 2.15 2.42 3hb8E1 GLN 214 HB3 0.40 -0.08 -0.06 -0.04 2.02 2.24 3hb8E1 GLN 214 HG2 0.16 0.06 -0.06 -0.04 2.40 2.52 3hb8E1 GLN 214 HG3 0.02 -0.10 -0.08 -0.04 2.39 2.19 3hb8E1 GLN 214 HE21 0.44 -0.08 -0.12 -0.04 6.97 7.17 3hb8E1 GLN 214 HE22 1.36 0.03 -0.16 -0.04 7.69 8.88 3hb8E1 ARG 215 H 0.03 0.37 0.30 -0.55 8.46 8.62 3hb8E1 ARG 215 HA -0.20 0.01 0.55 -0.75 4.34 3.94 3hb8E1 ARG 215 HB2 0.06 0.00 0.09 -0.04 1.90 2.02 3hb8E1 ARG 215 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 3hb8E1 ARG 215 HG2 0.09 0.06 0.06 -0.04 1.67 1.84 3hb8E1 ARG 215 HG3 0.15 0.07 0.24 -0.04 1.67 2.09 3hb8E1 ARG 215 HD2 0.15 -0.16 0.11 -0.04 3.22 3.29 3hb8E1 ARG 215 HD3 0.14 -0.04 -0.15 -0.04 3.22 3.13 3hb8E1 SER 216 H 0.09 0.24 -0.07 -0.55 8.46 8.18 3hb8E1 SER 216 HA 0.14 0.22 0.92 -0.75 4.49 5.02 3hb8E1 SER 216 HB2 0.14 0.04 -0.15 -0.04 3.95 3.94 3hb8E1 SER 216 HB3 0.17 -0.03 0.02 -0.04 3.93 4.05 3hb8E1 GLY 217 H 0.28 0.55 0.13 -0.55 8.43 8.85 3hb8E1 GLY 217 HA2 0.16 0.11 0.85 -0.51 4.01 4.62 3hb8E1 GLY 217 HA3 0.10 0.04 0.17 -0.51 4.01 3.82 3hb8E1 ASP 218 H 0.10 0.19 0.01 -0.55 8.40 8.16 3hb8E1 ASP 218 HA -0.28 0.12 0.55 -0.75 4.63 4.26 3hb8E1 ASP 218 HB2 0.17 0.03 0.09 -0.04 2.71 2.96 3hb8E1 ASP 218 HB3 0.10 0.11 0.15 -0.04 2.70 3.02 3hb8E1 MET 219 H -0.07 0.70 0.33 -0.55 8.47 8.88 3hb8E1 MET 219 HA 0.17 -0.05 0.23 -0.75 4.52 4.12 3hb8E1 MET 219 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 3hb8E1 MET 219 HB3 -0.03 0.03 -0.02 -0.04 2.03 1.97 3hb8E1 MET 219 HG2 -0.04 0.27 0.15 -0.04 2.63 2.97 3hb8E1 MET 219 HG3 -0.03 0.04 -0.13 -0.04 2.56 2.41 3hb8E1 MET 219 HE3 -0.12 0.02 -0.12 -0.04 2.10 1.84 3hb8E1 GLY 220 H 0.17 -0.04 -0.35 -0.55 8.43 7.67 3hb8E1 GLY 220 HA2 0.10 0.15 0.42 -0.51 4.01 4.17 3hb8E1 GLY 220 HA3 0.02 -0.04 0.27 -0.51 4.01 3.76 3hb8E1 LEU 221 H 0.05 0.07 -0.02 -0.55 8.37 7.92 3hb8E1 LEU 221 HA 0.03 0.19 0.87 -0.75 4.35 4.69 3hb8E1 LEU 221 HB2 -0.03 -0.04 0.20 -0.04 1.64 1.73 3hb8E1 LEU 221 HB3 -0.04 0.01 0.04 -0.04 1.64 1.61 3hb8E1 LEU 221 HG -0.09 0.10 -0.10 -0.04 1.64 1.51 3hb8E1 LEU 221 HD13 -0.30 -0.05 -0.07 -0.04 0.93 0.47 3hb8E1 LEU 221 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.77 3hb8E1 GLY 222 H 0.13 0.16 -0.12 -0.55 8.43 8.04 3hb8E1 GLY 222 HA2 0.08 0.00 0.33 -0.51 4.01 3.92 3hb8E1 GLY 222 HA3 0.12 0.16 0.68 -0.51 4.01 4.46 3hb8E1 VAL 223 H 0.20 0.52 -0.18 -0.55 8.24 8.23 3hb8E1 VAL 223 HA 0.28 0.01 0.27 -0.75 4.13 3.92 3hb8E1 VAL 223 HB 0.38 0.21 -0.00 -0.04 2.12 2.67 3hb8E1 VAL 223 HG13 0.50 0.01 -0.19 -0.04 0.97 1.25 3hb8E1 VAL 223 HG23 0.22 0.02 -0.39 -0.04 0.95 0.76 3hb8E1 PRO 224 HA -0.08 0.07 0.39 -0.51 4.44 4.31 3hb8E1 PRO 224 HB2 0.08 -0.04 -0.02 -0.04 2.28 2.26 3hb8E1 PRO 224 HB3 -0.08 0.07 0.04 -0.04 2.02 2.00 3hb8E1 PRO 224 HG2 0.05 0.24 0.06 -0.04 2.03 2.33 3hb8E1 PRO 224 HG3 -0.38 0.03 0.03 -0.04 2.03 1.67 3hb8E1 PRO 224 HD2 0.17 -0.17 -0.17 -0.04 3.68 3.47 3hb8E1 PRO 224 HD3 0.32 0.23 0.03 -0.04 3.65 4.19 3hb8E1 PHE 225 H 0.27 0.10 -0.40 -0.55 8.34 7.75 3hb8E1 PHE 225 HA 0.06 0.01 0.41 -0.75 4.62 4.35 3hb8E1 PHE 225 HB2 0.09 -0.06 0.06 -0.04 3.15 3.19 3hb8E1 PHE 225 HB3 0.09 0.17 0.15 -0.04 3.06 3.43 3hb8E1 PHE 225 HD2 0.11 -0.02 -0.16 -0.04 7.28 7.18 3hb8E1 PHE 225 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.21 3hb8E1 PHE 225 HZ -0.06 0.10 -0.29 -0.04 7.32 7.02 3hb8E1 ASN 226 H 0.33 0.84 0.06 -0.55 8.53 9.22 3hb8E1 ASN 226 HA 0.24 -0.05 0.29 -0.75 4.76 4.49 3hb8E1 ASN 226 HB2 0.19 0.09 0.12 -0.04 2.88 3.24 3hb8E1 ASN 226 HB3 0.16 -0.03 -0.08 -0.04 2.79 2.79 3hb8E1 ASN 226 HD21 0.33 -0.04 -0.17 -0.04 7.03 7.11 3hb8E1 ASN 226 HD22 0.32 -0.05 -0.31 -0.04 7.74 7.66 3hb8E1 ILE 227 H -0.03 0.83 -0.11 -0.55 8.25 8.39 3hb8E1 ILE 227 HA -0.24 -0.01 0.32 -0.75 4.18 3.50 3hb8E1 ILE 227 HB -0.22 0.09 0.14 -0.04 1.89 1.86 3hb8E1 ILE 227 HG12 -0.23 -0.04 -0.04 -0.04 1.49 1.14 3hb8E1 ILE 227 HG13 -0.10 0.18 -0.01 -0.04 1.21 1.24 3hb8E1 ILE 227 HG23 -0.54 0.00 -0.10 -0.04 0.93 0.25 3hb8E1 ILE 227 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 3hb8E1 ALA 228 H -0.14 0.42 -0.13 -0.55 8.40 8.00 3hb8E1 ALA 228 HA -0.17 0.03 0.26 -0.75 4.34 3.70 3hb8E1 ALA 228 HB3 0.07 0.01 0.08 -0.04 1.41 1.54 3hb8E1 SER 229 H -0.22 0.73 -0.15 -0.55 8.46 8.27 3hb8E1 SER 229 HA -0.28 -0.05 0.30 -0.75 4.49 3.71 3hb8E1 SER 229 HB2 -0.36 -0.05 0.01 -0.04 3.95 3.51 3hb8E1 SER 229 HB3 -0.03 0.15 0.13 -0.04 3.93 4.13 3hb8E1 TYR 230 H -0.07 0.59 -0.07 -0.55 8.29 8.20 3hb8E1 TYR 230 HA -0.04 0.02 0.53 -0.75 4.56 4.31 3hb8E1 TYR 230 HB2 -0.38 0.15 0.07 -0.04 3.06 2.87 3hb8E1 TYR 230 HB3 -0.20 0.01 -0.07 -0.04 2.98 2.68 3hb8E1 TYR 230 HD2 -0.07 0.07 -0.05 -0.04 7.15 7.07 3hb8E1 TYR 230 HE2 -0.17 -0.02 -0.09 -0.04 6.85 6.53 3hb8E1 ALA 231 H -0.41 0.54 -0.21 -0.55 8.40 7.78 3hb8E1 ALA 231 HA -0.27 0.05 0.42 -0.75 4.34 3.78 3hb8E1 ALA 231 HB3 -0.66 0.04 0.04 -0.04 1.41 0.79 3hb8E1 LEU 232 H 0.02 0.51 -0.25 -0.55 8.37 8.10 3hb8E1 LEU 232 HA 0.23 0.05 0.47 -0.75 4.35 4.35 3hb8E1 LEU 232 HB2 0.17 -0.02 0.01 -0.04 1.64 1.76 3hb8E1 LEU 232 HB3 -0.10 0.23 0.10 -0.04 1.64 1.82 3hb8E1 LEU 232 HG -0.33 -0.01 -0.28 -0.04 1.64 0.98 3hb8E1 LEU 232 HD13 -0.47 -0.01 -0.04 -0.04 0.93 0.37 3hb8E1 LEU 232 HD23 -0.65 -0.01 -0.12 -0.04 0.89 0.07 3hb8E1 LEU 233 H -0.04 0.31 -0.24 -0.55 8.37 7.86 3hb8E1 LEU 233 HA 0.02 0.01 0.38 -0.75 4.35 4.00 3hb8E1 LEU 233 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 3hb8E1 LEU 233 HB3 0.04 0.19 0.09 -0.04 1.64 1.92 3hb8E1 LEU 233 HG 0.19 0.03 -0.23 -0.04 1.64 1.59 3hb8E1 LEU 233 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 3hb8E1 LEU 233 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3hb8E1 THR 234 H 0.14 0.31 -0.53 -0.55 8.28 7.65 3hb8E1 THR 234 HA 0.20 0.06 0.44 -0.75 4.39 4.34 3hb8E1 THR 234 HB 0.18 0.13 0.09 -0.04 4.32 4.68 3hb8E1 THR 234 HG23 0.18 -0.01 -0.11 -0.04 1.22 1.23 3hb8E1 TYR 235 H 0.37 0.35 -0.17 -0.55 8.29 8.29 3hb8E1 TYR 235 HA 0.11 0.07 0.38 -0.75 4.56 4.37 3hb8E1 TYR 235 HB2 0.11 0.06 0.19 -0.04 3.06 3.38 3hb8E1 TYR 235 HB3 0.12 -0.03 -0.07 -0.04 2.98 2.96 3hb8E1 TYR 235 HD2 0.11 0.13 0.07 -0.04 7.15 7.41 3hb8E1 TYR 235 HE2 0.04 0.02 0.09 -0.04 6.85 6.95 3hb8E1 MET 236 H 0.15 0.50 -0.24 -0.55 8.47 8.34 3hb8E1 MET 236 HA 0.22 0.04 0.35 -0.75 4.52 4.37 3hb8E1 MET 236 HB2 0.09 0.07 0.11 -0.04 2.15 2.38 3hb8E1 MET 236 HB3 0.28 -0.04 -0.04 -0.04 2.03 2.20 3hb8E1 MET 236 HG2 -0.56 -0.04 -0.04 -0.04 2.63 1.95 3hb8E1 MET 236 HG3 -0.17 0.25 0.01 -0.04 2.56 2.61 3hb8E1 MET 236 HE3 -0.45 -0.01 -0.12 -0.04 2.10 1.47 3hb8E1 ILE 237 H 0.08 0.51 -0.13 -0.55 8.25 8.16 3hb8E1 ILE 237 HA 0.04 -0.02 0.33 -0.75 4.18 3.77 3hb8E1 ILE 237 HB -0.16 0.11 0.05 -0.04 1.89 1.85 3hb8E1 ILE 237 HG12 -0.10 -0.09 -0.01 -0.04 1.49 1.25 3hb8E1 ILE 237 HG13 -0.01 0.08 0.10 -0.04 1.21 1.33 3hb8E1 ILE 237 HG23 -0.30 -0.01 -0.12 -0.04 0.93 0.45 3hb8E1 ILE 237 HD13 -0.38 -0.02 -0.08 -0.04 0.88 0.36 3hb8E1 ALA 238 H 0.06 0.56 -0.39 -0.55 8.40 8.08 3hb8E1 ALA 238 HA -0.02 -0.02 0.39 -0.75 4.34 3.93 3hb8E1 ALA 238 HB3 -0.04 0.06 -0.00 -0.04 1.41 1.38 3hb8E1 HIS 239 H 0.23 0.64 -0.09 -0.55 8.41 8.64 3hb8E1 HIS 239 HA 0.06 0.02 0.49 -0.75 4.63 4.46 3hb8E1 HIS 239 HB2 0.18 -0.05 0.15 -0.04 3.26 3.50 3hb8E1 HIS 239 HB3 0.30 0.10 0.24 -0.04 3.20 3.80 3hb8E1 HIS 239 HD2 0.33 -0.02 -0.14 -0.04 6.97 7.10 3hb8E1 HIS 239 HE1 0.03 -0.06 0.08 -0.04 7.75 7.76 3hb8E1 ILE 240 H 0.16 0.61 -0.07 -0.55 8.25 8.39 3hb8E1 ILE 240 HA -0.15 0.14 0.46 -0.75 4.18 3.87 3hb8E1 ILE 240 HB 0.14 0.08 -0.00 -0.04 1.89 2.06 3hb8E1 ILE 240 HG12 -0.01 -0.28 -0.27 -0.04 1.49 0.89 3hb8E1 ILE 240 HG13 -0.07 0.35 -0.10 -0.04 1.21 1.35 3hb8E1 ILE 240 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 3hb8E1 ILE 240 HD13 -0.11 -0.00 -0.48 -0.04 0.88 0.24 3hb8E1 THR 241 H -0.04 0.33 -0.42 -0.55 8.28 7.61 3hb8E1 THR 241 HA -0.07 0.17 0.93 -0.75 4.39 4.67 3hb8E1 THR 241 HB -0.06 -0.03 0.03 -0.04 4.32 4.22 3hb8E1 THR 241 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.02 3hb8E1 GLY 242 H -0.08 0.26 -0.20 -0.55 8.43 7.86 3hb8E1 GLY 242 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 3hb8E1 GLY 242 HA3 -0.05 -0.00 0.46 -0.51 4.01 3.91 3hb8E1 LEU 243 H -0.03 0.57 0.11 -0.55 8.37 8.48 3hb8E1 LEU 243 HA -0.03 0.20 1.02 -0.75 4.35 4.79 3hb8E1 LEU 243 HB2 -0.03 -0.10 -0.11 -0.04 1.64 1.36 3hb8E1 LEU 243 HB3 -0.03 0.07 -0.07 -0.04 1.64 1.56 3hb8E1 LEU 243 HG -0.04 0.05 -0.48 -0.04 1.64 1.13 3hb8E1 LEU 243 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.64 3hb8E1 LEU 243 HD23 -0.04 0.05 -0.16 -0.04 0.89 0.70 3hb8E1 LYS 244 H -0.02 0.64 0.35 -0.55 8.42 8.84 3hb8E1 LYS 244 HA -0.05 0.18 0.78 -0.75 4.32 4.48 3hb8E1 LYS 244 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 3hb8E1 LYS 244 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 3hb8E1 LYS 244 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 3hb8E1 LYS 244 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 3hb8E1 LYS 244 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 3hb8E1 LYS 244 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3hb8E1 LYS 244 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 3hb8E1 LYS 244 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3hb8E1 PRO 245 HA -0.12 0.11 0.48 -0.51 4.44 4.40 3hb8E1 PRO 245 HB2 -0.37 0.14 0.09 -0.04 2.28 2.10 3hb8E1 PRO 245 HB3 -0.57 -0.01 0.04 -0.04 2.02 1.43 3hb8E1 PRO 245 HG2 -1.14 0.02 0.14 -0.04 2.03 1.01 3hb8E1 PRO 245 HG3 -0.55 0.04 0.08 -0.04 2.03 1.56 3hb8E1 PRO 245 HD2 -0.16 0.04 0.26 -0.04 3.68 3.78 3hb8E1 PRO 245 HD3 -0.14 0.25 0.31 -0.04 3.65 4.03 3hb8E1 GLY 246 H 0.02 0.59 0.15 -0.55 8.43 8.64 3hb8E1 GLY 246 HA2 0.02 0.15 0.70 -0.51 4.01 4.38 3hb8E1 GLY 246 HA3 0.05 -0.05 0.19 -0.51 4.01 3.69 3hb8E1 ASP 247 H 0.09 0.13 0.14 -0.55 8.40 8.21 3hb8E1 ASP 247 HA 0.08 0.21 1.01 -0.75 4.63 5.18 3hb8E1 ASP 247 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 3hb8E1 ASP 247 HB3 0.01 -0.02 -0.13 -0.04 2.70 2.52 3hb8E1 PHE 248 H 0.18 0.55 0.21 -0.55 8.34 8.73 3hb8E1 PHE 248 HA 0.05 0.33 1.15 -0.75 4.62 5.39 3hb8E1 PHE 248 HB2 0.04 0.02 0.02 -0.04 3.15 3.19 3hb8E1 PHE 248 HB3 0.08 0.03 0.21 -0.04 3.06 3.34 3hb8E1 PHE 248 HD2 0.10 0.03 -0.04 -0.04 7.28 7.32 3hb8E1 PHE 248 HE2 -0.11 -0.08 -0.14 -0.04 7.38 7.01 3hb8E1 PHE 248 HZ -0.15 -0.09 -0.11 -0.04 7.32 6.93 3hb8E1 ILE 249 H -0.26 0.51 0.25 -0.55 8.25 8.21 3hb8E1 ILE 249 HA -0.30 0.18 0.86 -0.75 4.18 4.17 3hb8E1 ILE 249 HB -0.20 -0.06 0.14 -0.04 1.89 1.73 3hb8E1 ILE 249 HG12 -0.14 0.03 -0.10 -0.04 1.49 1.24 3hb8E1 ILE 249 HG13 -0.15 -0.01 -0.12 -0.04 1.21 0.90 3hb8E1 ILE 249 HG23 -0.16 -0.00 -0.23 -0.04 0.93 0.50 3hb8E1 ILE 249 HD13 -0.09 -0.04 -0.23 -0.04 0.88 0.47 3hb8E1 HIS 250 H -0.20 0.85 0.44 -0.55 8.41 8.95 3hb8E1 HIS 250 HA -0.35 0.13 1.02 -0.75 4.63 4.67 3hb8E1 HIS 250 HB2 0.11 0.06 0.03 -0.04 3.26 3.42 3hb8E1 HIS 250 HB3 0.08 -0.12 0.23 -0.04 3.20 3.35 3hb8E1 HIS 250 HD2 0.04 0.05 -0.04 -0.04 6.97 6.98 3hb8E1 HIS 250 HE1 0.19 -0.08 -0.14 -0.04 7.75 7.68 3hb8E1 THR 251 H -0.06 0.59 0.30 -0.55 8.28 8.57 3hb8E1 THR 251 HA -0.19 0.37 1.19 -0.75 4.39 5.00 3hb8E1 THR 251 HB 0.02 0.10 0.23 -0.04 4.32 4.63 3hb8E1 THR 251 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 3hb8E1 LEU 252 H -0.27 0.47 0.25 -0.55 8.37 8.27 3hb8E1 LEU 252 HA -0.38 0.28 1.01 -0.75 4.35 4.51 3hb8E1 LEU 252 HB2 -0.21 0.01 -0.03 -0.04 1.64 1.37 3hb8E1 LEU 252 HB3 -0.14 -0.04 -0.27 -0.04 1.64 1.15 3hb8E1 LEU 252 HG -0.63 -0.01 -0.40 -0.04 1.64 0.56 3hb8E1 LEU 252 HD13 -0.29 0.01 -0.19 -0.04 0.93 0.43 3hb8E1 LEU 252 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.65 3hb8E1 GLY 253 H -0.37 0.54 0.17 -0.55 8.43 8.22 3hb8E1 GLY 253 HA2 -0.53 0.08 0.67 -0.51 4.01 3.72 3hb8E1 GLY 253 HA3 -0.17 0.05 0.46 -0.51 4.01 3.84 3hb8E1 ASP 254 H 0.06 0.80 0.25 -0.55 8.40 8.96 3hb8E1 ASP 254 HA 0.23 0.22 0.83 -0.75 4.63 5.15 3hb8E1 ASP 254 HB2 0.23 0.03 0.08 -0.04 2.71 3.00 3hb8E1 ASP 254 HB3 0.12 -0.02 0.31 -0.04 2.70 3.07 3hb8E1 ALA 255 H 0.07 0.66 0.14 -0.55 8.40 8.72 3hb8E1 ALA 255 HA 0.10 0.01 0.70 -0.75 4.34 4.40 3hb8E1 ALA 255 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3hb8E1 HIS 256 H -0.11 0.47 0.34 -0.55 8.41 8.57 3hb8E1 HIS 256 HA 0.01 0.43 0.69 -0.75 4.63 5.00 3hb8E1 HIS 256 HB2 -0.09 -0.20 -0.11 -0.04 3.26 2.82 3hb8E1 HIS 256 HB3 -0.03 0.06 -0.29 -0.04 3.20 2.90 3hb8E1 HIS 256 HD2 -0.39 -0.06 -0.21 -0.04 6.97 6.27 3hb8E1 HIS 256 HE1 0.11 -0.12 -0.14 -0.04 7.75 7.55 3hb8E1 ILE 257 H 0.07 0.03 0.01 -0.55 8.25 7.81 3hb8E1 ILE 257 HA 0.10 -0.00 0.85 -0.75 4.18 4.38 3hb8E1 ILE 257 HB 0.04 0.09 0.04 -0.04 1.89 2.02 3hb8E1 ILE 257 HG12 0.05 -0.08 -0.08 -0.04 1.49 1.34 3hb8E1 ILE 257 HG13 0.02 -0.01 -0.46 -0.04 1.21 0.72 3hb8E1 ILE 257 HG23 0.10 0.02 -0.25 -0.04 0.93 0.75 3hb8E1 ILE 257 HD13 0.01 0.02 -0.08 -0.04 0.88 0.80 3hb8E1 TYR 258 H 0.34 0.05 0.06 -0.55 8.29 8.19 3hb8E1 TYR 258 HA -0.03 0.20 0.50 -0.75 4.56 4.49 3hb8E1 TYR 258 HB2 -0.77 -0.06 0.10 -0.04 3.06 2.29 3hb8E1 TYR 258 HB3 -0.35 0.01 0.01 -0.04 2.98 2.61 3hb8E1 TYR 258 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.10 3hb8E1 TYR 258 HE2 0.15 -0.02 -0.06 -0.04 6.85 6.88 3hb8E1 LEU 259 H -0.01 0.48 0.23 -0.55 8.37 8.53 3hb8E1 LEU 259 HA 0.01 0.11 0.37 -0.75 4.35 4.09 3hb8E1 LEU 259 HB2 0.01 -0.01 0.20 -0.04 1.64 1.80 3hb8E1 LEU 259 HB3 0.01 0.02 0.04 -0.04 1.64 1.66 3hb8E1 LEU 259 HG -0.03 0.16 -0.10 -0.04 1.64 1.63 3hb8E1 LEU 259 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 3hb8E1 LEU 259 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 3hb8E1 ASN 260 H -0.01 0.15 -0.07 -0.55 8.53 8.05 3hb8E1 ASN 260 HA 0.04 0.08 0.36 -0.75 4.76 4.49 3hb8E1 ASN 260 HB2 0.08 0.04 0.07 -0.04 2.88 3.03 3hb8E1 ASN 260 HB3 0.03 0.05 0.12 -0.04 2.79 2.94 3hb8E1 ASN 260 HD21 -0.16 -0.03 -0.05 -0.04 7.03 6.75 3hb8E1 ASN 260 HD22 0.12 0.04 -0.08 -0.04 7.74 7.78 3hb8E1 HIS 261 H 0.02 0.54 -0.70 -0.55 8.41 7.73 3hb8E1 HIS 261 HA 0.04 0.13 0.73 -0.75 4.63 4.78 3hb8E1 HIS 261 HB2 0.09 0.17 -0.04 -0.04 3.26 3.44 3hb8E1 HIS 261 HB3 0.06 -0.05 0.07 -0.04 3.20 3.24 3hb8E1 HIS 261 HD2 0.03 0.09 -0.39 -0.04 6.97 6.65 3hb8E1 HIS 261 HE1 -0.11 -0.02 0.02 -0.04 7.75 7.60 3hb8E1 ILE 262 H 0.09 0.84 0.03 -0.55 8.25 8.67 3hb8E1 ILE 262 HA 0.07 0.01 0.33 -0.75 4.18 3.84 3hb8E1 ILE 262 HB 0.04 0.04 0.11 -0.04 1.89 2.04 3hb8E1 ILE 262 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.44 3hb8E1 ILE 262 HG13 0.05 0.05 0.12 -0.04 1.21 1.39 3hb8E1 ILE 262 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 3hb8E1 ILE 262 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 3hb8E1 GLU 263 H 0.06 0.16 -0.31 -0.55 8.60 7.96 3hb8E1 GLU 263 HA 0.03 0.08 0.42 -0.75 4.29 4.07 3hb8E1 GLU 263 HB2 0.04 0.07 0.08 -0.04 2.09 2.24 3hb8E1 GLU 263 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 3hb8E1 GLU 263 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 3hb8E1 GLU 263 HG3 0.04 0.01 0.04 -0.04 2.34 2.38 3hb8E1 PRO 264 HA 0.02 0.08 0.45 -0.51 4.44 4.49 3hb8E1 PRO 264 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 3hb8E1 PRO 264 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 3hb8E1 PRO 264 HG2 0.07 0.11 0.16 -0.04 2.03 2.33 3hb8E1 PRO 264 HG3 0.06 0.04 0.13 -0.04 2.03 2.21 3hb8E1 PRO 264 HD2 0.09 -0.12 -0.20 -0.04 3.68 3.41 3hb8E1 PRO 264 HD3 0.06 0.14 0.15 -0.04 3.65 3.95 3hb8E1 LEU 265 H 0.06 0.63 -0.16 -0.55 8.37 8.36 3hb8E1 LEU 265 HA 0.05 0.01 0.40 -0.75 4.35 4.05 3hb8E1 LEU 265 HB2 0.06 0.13 0.05 -0.04 1.64 1.84 3hb8E1 LEU 265 HB3 0.05 -0.02 -0.09 -0.04 1.64 1.53 3hb8E1 LEU 265 HG 0.10 0.06 0.04 -0.04 1.64 1.79 3hb8E1 LEU 265 HD13 0.09 -0.04 -0.15 -0.04 0.93 0.80 3hb8E1 LEU 265 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 3hb8E1 LYS 266 H 0.03 0.44 -0.26 -0.55 8.42 8.08 3hb8E1 LYS 266 HA 0.02 0.01 0.39 -0.75 4.32 3.98 3hb8E1 LYS 266 HB2 0.02 0.12 0.17 -0.04 1.87 2.14 3hb8E1 LYS 266 HB3 0.02 0.11 0.09 -0.04 1.79 1.97 3hb8E1 LYS 266 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 3hb8E1 LYS 266 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 3hb8E1 LYS 266 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 3hb8E1 LYS 266 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3hb8E1 LYS 266 HE2 0.02 0.12 0.03 -0.04 2.99 3.11 3hb8E1 LYS 266 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3hb8E1 ILE 267 H 0.02 0.29 -0.55 -0.55 8.25 7.45 3hb8E1 ILE 267 HA 0.00 0.05 0.56 -0.75 4.18 4.05 3hb8E1 ILE 267 HB 0.01 0.23 0.22 -0.04 1.89 2.31 3hb8E1 ILE 267 HG12 0.02 0.20 0.05 -0.04 1.49 1.72 3hb8E1 ILE 267 HG13 0.01 -0.07 0.00 -0.04 1.21 1.11 3hb8E1 ILE 267 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 3hb8E1 ILE 267 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 3hb8E1 GLN 268 H 0.01 0.45 0.14 -0.55 8.47 8.53 3hb8E1 GLN 268 HA -0.03 0.04 0.42 -0.75 4.36 4.03 3hb8E1 GLN 268 HB2 0.02 -0.02 0.12 -0.04 2.15 2.22 3hb8E1 GLN 268 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 3hb8E1 GLN 268 HG2 0.04 -0.03 -0.17 -0.04 2.40 2.19 3hb8E1 GLN 268 HG3 -0.01 0.22 0.13 -0.04 2.39 2.68 3hb8E1 GLN 268 HE21 0.11 -0.05 -0.15 -0.04 6.97 6.84 3hb8E1 GLN 268 HE22 0.08 -0.12 -0.19 -0.04 7.69 7.41 3hb8E1 LEU 269 H 0.01 0.48 -0.37 -0.55 8.37 7.94 3hb8E1 LEU 269 HA 0.01 -0.03 0.36 -0.75 4.35 3.94 3hb8E1 LEU 269 HB2 0.01 0.18 0.04 -0.04 1.64 1.83 3hb8E1 LEU 269 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 3hb8E1 LEU 269 HG 0.02 0.18 -0.02 -0.04 1.64 1.78 3hb8E1 LEU 269 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 3hb8E1 LEU 269 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3hb8E1 GLN 270 H -0.02 0.34 -0.36 -0.55 8.47 7.89 3hb8E1 GLN 270 HA -0.02 -0.01 0.41 -0.75 4.36 3.99 3hb8E1 GLN 270 HB2 -0.02 0.15 0.13 -0.04 2.15 2.36 3hb8E1 GLN 270 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 3hb8E1 GLN 270 HG2 -0.00 0.20 0.19 -0.04 2.40 2.75 3hb8E1 GLN 270 HG3 -0.00 -0.09 0.07 -0.04 2.39 2.33 3hb8E1 GLN 270 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.83 3hb8E1 GLN 270 HE22 0.00 0.24 0.05 -0.04 7.69 7.94 3hb8E1 ARG 271 H -0.09 0.25 -0.25 -0.55 8.46 7.83 3hb8E1 ARG 271 HA -0.12 -0.06 0.42 -0.75 4.34 3.82 3hb8E1 ARG 271 HB2 -0.31 0.08 0.07 -0.04 1.90 1.69 3hb8E1 ARG 271 HB3 -0.85 -0.05 0.01 -0.04 1.80 0.88 3hb8E1 ARG 271 HG2 -0.14 -0.06 0.03 -0.04 1.67 1.45 3hb8E1 ARG 271 HG3 -0.12 0.09 0.13 -0.04 1.67 1.73 3hb8E1 ARG 271 HD2 -0.22 0.08 0.11 -0.04 3.22 3.14 3hb8E1 ARG 271 HD3 -0.37 -0.06 0.02 -0.04 3.22 2.77 3hb8E1 GLU 272 H -0.07 0.08 0.17 -0.55 8.60 8.23 3hb8E1 GLU 272 HA -0.08 0.22 0.81 -0.75 4.29 4.48 3hb8E1 GLU 272 HB2 -0.05 0.01 0.06 -0.04 2.09 2.07 3hb8E1 GLU 272 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 3hb8E1 GLU 272 HG2 0.02 -0.03 0.11 -0.04 2.34 2.39 3hb8E1 GLU 272 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 3hb8E1 PRO 273 HA -0.21 -0.04 0.39 -0.51 4.44 4.07 3hb8E1 PRO 273 HB2 -1.12 0.00 -0.03 -0.04 2.28 1.09 3hb8E1 PRO 273 HB3 -0.29 -0.05 0.06 -0.04 2.02 1.70 3hb8E1 PRO 273 HG2 -0.40 0.04 0.11 -0.04 2.03 1.73 3hb8E1 PRO 273 HG3 -0.20 -0.07 0.05 -0.04 2.03 1.76 3hb8E1 PRO 273 HD2 -0.11 0.10 0.24 -0.04 3.68 3.87 3hb8E1 PRO 273 HD3 -0.11 0.24 0.18 -0.04 3.65 3.92 3hb8E1 ARG 274 H -0.12 0.05 0.13 -0.55 8.46 7.97 3hb8E1 ARG 274 HA -0.06 0.14 0.64 -0.75 4.34 4.31 3hb8E1 ARG 274 HB2 -0.03 0.01 0.04 -0.04 1.90 1.87 3hb8E1 ARG 274 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 3hb8E1 ARG 274 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.62 3hb8E1 ARG 274 HG3 0.10 -0.04 0.05 -0.04 1.67 1.74 3hb8E1 ARG 274 HD2 -0.13 0.57 0.15 -0.04 3.22 3.77 3hb8E1 ARG 274 HD3 -0.11 -0.09 0.05 -0.04 3.22 3.02 3hb8E1 PRO 275 HA 0.25 -0.10 0.38 -0.51 4.44 4.45 3hb8E1 PRO 275 HB2 0.10 0.14 0.02 -0.04 2.28 2.50 3hb8E1 PRO 275 HB3 0.09 -0.01 0.14 -0.04 2.02 2.20 3hb8E1 PRO 275 HG2 0.05 0.07 0.08 -0.04 2.03 2.19 3hb8E1 PRO 275 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 3hb8E1 PRO 275 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 3hb8E1 PRO 275 HD3 0.04 0.12 0.21 -0.04 3.65 3.97 3hb8E1 PHE 276 H 0.21 -0.04 0.17 -0.55 8.34 8.12 3hb8E1 PHE 276 HA 0.18 0.06 0.43 -0.75 4.62 4.54 3hb8E1 PHE 276 HB2 -0.05 -0.08 0.11 -0.04 3.15 3.09 3hb8E1 PHE 276 HB3 0.03 0.13 -0.05 -0.04 3.06 3.13 3hb8E1 PHE 276 HD2 -0.04 0.13 0.00 -0.04 7.28 7.33 3hb8E1 PHE 276 HE2 0.08 -0.11 -0.56 -0.04 7.38 6.75 3hb8E1 PHE 276 HZ 0.07 -0.02 -0.21 -0.04 7.32 7.12 3hb8E1 PRO 277 HA 0.10 0.23 0.42 -0.51 4.44 4.67 3hb8E1 PRO 277 HB2 -0.09 -0.04 -0.09 -0.04 2.28 2.02 3hb8E1 PRO 277 HB3 0.19 -0.04 -0.24 -0.04 2.02 1.89 3hb8E1 PRO 277 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.91 3hb8E1 PRO 277 HG3 -0.11 -0.02 0.04 -0.04 2.03 1.90 3hb8E1 PRO 277 HD2 0.60 0.04 0.30 -0.04 3.68 4.58 3hb8E1 PRO 277 HD3 0.48 0.16 0.20 -0.04 3.65 4.45 3hb8E1 LYS 278 H -0.05 0.62 0.31 -0.55 8.42 8.75 3hb8E1 LYS 278 HA 0.01 0.09 0.85 -0.75 4.32 4.52 3hb8E1 LYS 278 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.90 3hb8E1 LYS 278 HB3 0.01 0.02 -0.05 -0.04 1.79 1.73 3hb8E1 LYS 278 HG2 0.05 0.25 -0.03 -0.04 1.46 1.69 3hb8E1 LYS 278 HG3 0.05 0.01 -0.31 -0.04 1.46 1.16 3hb8E1 LYS 278 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 3hb8E1 LYS 278 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 3hb8E1 LYS 278 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 3hb8E1 LYS 278 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 3hb8E1 LEU 279 H -0.10 0.23 0.02 -0.55 8.37 7.98 3hb8E1 LEU 279 HA -0.36 0.15 0.94 -0.75 4.35 4.33 3hb8E1 LEU 279 HB2 -0.95 -0.05 -0.07 -0.04 1.64 0.53 3hb8E1 LEU 279 HB3 -0.62 0.05 0.07 -0.04 1.64 1.10 3hb8E1 LEU 279 HG -0.19 0.03 -0.32 -0.04 1.64 1.12 3hb8E1 LEU 279 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 3hb8E1 LEU 279 HD23 -0.62 -0.00 -0.08 -0.04 0.89 0.14 3hb8E1 ARG 280 H -0.10 0.51 0.27 -0.55 8.46 8.58 3hb8E1 ARG 280 HA 0.02 0.18 0.95 -0.75 4.34 4.74 3hb8E1 ARG 280 HB2 -0.01 0.01 -0.09 -0.04 1.90 1.77 3hb8E1 ARG 280 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 3hb8E1 ARG 280 HG2 -0.03 -0.04 -0.39 -0.04 1.67 1.16 3hb8E1 ARG 280 HG3 -0.01 0.04 -0.13 -0.04 1.67 1.53 3hb8E1 ARG 280 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.07 3hb8E1 ARG 280 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 3hb8E1 ILE 281 H -0.01 0.22 0.12 -0.55 8.25 8.03 3hb8E1 ILE 281 HA -0.29 0.28 0.93 -0.75 4.18 4.34 3hb8E1 ILE 281 HB -0.20 0.01 0.20 -0.04 1.89 1.86 3hb8E1 ILE 281 HG12 -0.09 -0.01 -0.10 -0.04 1.49 1.24 3hb8E1 ILE 281 HG13 0.08 -0.10 -0.20 -0.04 1.21 0.95 3hb8E1 ILE 281 HG23 -0.49 -0.02 -0.01 -0.04 0.93 0.37 3hb8E1 ILE 281 HD13 0.10 0.00 -0.07 -0.04 0.88 0.88 3hb8E1 LEU 282 H -0.18 0.70 0.20 -0.55 8.37 8.54 3hb8E1 LEU 282 HA -0.06 0.07 0.42 -0.75 4.35 4.02 3hb8E1 LEU 282 HB2 -0.07 0.04 0.05 -0.04 1.64 1.61 3hb8E1 LEU 282 HB3 -0.04 -0.06 0.13 -0.04 1.64 1.62 3hb8E1 LEU 282 HG -0.08 0.08 -0.13 -0.04 1.64 1.47 3hb8E1 LEU 282 HD13 -0.03 0.04 -0.15 -0.04 0.93 0.74 3hb8E1 LEU 282 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.65 3hb8E1 ARG 283 H -0.13 0.27 -0.56 -0.55 8.46 7.49 3hb8E1 ARG 283 HA -0.02 0.04 0.52 -0.75 4.34 4.13 3hb8E1 ARG 283 HB2 -0.05 0.12 -0.23 -0.04 1.90 1.70 3hb8E1 ARG 283 HB3 -0.07 -0.08 -0.16 -0.04 1.80 1.45 3hb8E1 ARG 283 HG2 -0.02 0.18 -0.30 -0.04 1.67 1.49 3hb8E1 ARG 283 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.63 3hb8E1 ARG 283 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3hb8E1 ARG 283 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3hb8E1 LYS 284 H 0.03 0.12 0.10 -0.55 8.42 8.11 3hb8E1 LYS 284 HA 0.31 0.12 0.56 -0.75 4.32 4.56 3hb8E1 LYS 284 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 3hb8E1 LYS 284 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 3hb8E1 LYS 284 HG2 0.08 0.05 0.05 -0.04 1.46 1.60 3hb8E1 LYS 284 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 3hb8E1 LYS 284 HD2 -0.02 -0.11 -0.24 -0.04 1.69 1.29 3hb8E1 LYS 284 HD3 -0.03 0.17 -0.19 -0.04 1.68 1.58 3hb8E1 LYS 284 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.79 3hb8E1 LYS 284 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 3hb8E1 VAL 285 H 0.71 0.26 0.17 -0.55 8.24 8.82 3hb8E1 VAL 285 HA -0.07 0.14 0.93 -0.75 4.13 4.39 3hb8E1 VAL 285 HB -0.24 0.04 -0.10 -0.04 2.12 1.78 3hb8E1 VAL 285 HG13 -0.57 -0.03 -0.16 -0.04 0.97 0.17 3hb8E1 VAL 285 HG23 -0.18 0.05 -0.27 -0.04 0.95 0.51 3hb8E1 GLU 286 H -0.12 0.03 0.12 -0.55 8.60 8.08 3hb8E1 GLU 286 HA -0.10 0.31 0.93 -0.75 4.29 4.68 3hb8E1 GLU 286 HB2 -0.07 -0.09 0.15 -0.04 2.09 2.04 3hb8E1 GLU 286 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 3hb8E1 GLU 286 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.09 3hb8E1 GLU 286 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.21 3hb8E1 LYS 287 H -0.10 0.03 0.15 -0.55 8.42 7.94 3hb8E1 LYS 287 HA -0.06 0.31 0.91 -0.75 4.32 4.73 3hb8E1 LYS 287 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 3hb8E1 LYS 287 HB3 -0.03 -0.13 0.09 -0.04 1.79 1.68 3hb8E1 LYS 287 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 3hb8E1 LYS 287 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.31 3hb8E1 LYS 287 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 3hb8E1 LYS 287 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3hb8E1 LYS 287 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3hb8E1 LYS 287 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hb8E1 ILE 288 H -0.01 0.20 0.12 -0.55 8.25 8.01 3hb8E1 ILE 288 HA -0.03 0.16 0.37 -0.75 4.18 3.93 3hb8E1 ILE 288 HB 0.09 0.07 0.03 -0.04 1.89 2.05 3hb8E1 ILE 288 HG12 0.29 -0.00 -0.03 -0.04 1.49 1.71 3hb8E1 ILE 288 HG13 0.46 0.02 -0.01 -0.04 1.21 1.64 3hb8E1 ILE 288 HG23 0.07 0.01 -0.08 -0.04 0.93 0.89 3hb8E1 ILE 288 HD13 0.14 0.01 -0.06 -0.04 0.88 0.93 3hb8E1 ASP 289 H 0.01 0.04 -0.22 -0.55 8.40 7.68 3hb8E1 ASP 289 HA 0.09 0.16 0.40 -0.75 4.63 4.53 3hb8E1 ASP 289 HB2 0.02 -0.06 -0.02 -0.04 2.71 2.61 3hb8E1 ASP 289 HB3 0.04 0.06 0.04 -0.04 2.70 2.79 3hb8E1 ASP 290 H -0.08 0.25 -0.61 -0.55 8.40 7.40 3hb8E1 ASP 290 HA -0.01 0.14 0.53 -0.75 4.63 4.55 3hb8E1 ASP 290 HB2 -0.08 -0.13 0.04 -0.04 2.71 2.50 3hb8E1 ASP 290 HB3 -0.19 0.10 0.03 -0.04 2.70 2.59 3hb8E1 PHE 291 H 0.10 0.28 -0.44 -0.55 8.34 7.73 3hb8E1 PHE 291 HA 0.05 0.02 0.40 -0.75 4.62 4.34 3hb8E1 PHE 291 HB2 0.14 0.17 0.07 -0.04 3.15 3.49 3hb8E1 PHE 291 HB3 0.28 -0.04 -0.14 -0.04 3.06 3.12 3hb8E1 PHE 291 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 3hb8E1 PHE 291 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.24 3hb8E1 PHE 291 HZ 0.32 0.08 -0.04 -0.04 7.32 7.64 3hb8E1 LYS 292 H 0.26 0.16 0.19 -0.55 8.42 8.47 3hb8E1 LYS 292 HA 0.13 0.24 0.85 -0.75 4.32 4.79 3hb8E1 LYS 292 HB2 0.06 -0.02 0.05 -0.04 1.87 1.92 3hb8E1 LYS 292 HB3 0.06 -0.12 0.10 -0.04 1.79 1.79 3hb8E1 LYS 292 HG2 0.07 0.20 -0.30 -0.04 1.46 1.39 3hb8E1 LYS 292 HG3 0.04 -0.02 -0.04 -0.04 1.46 1.40 3hb8E1 LYS 292 HD2 0.05 -0.10 0.04 -0.04 1.69 1.63 3hb8E1 LYS 292 HD3 0.08 0.24 0.03 -0.04 1.68 2.00 3hb8E1 LYS 292 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 3hb8E1 LYS 292 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.94 3hb8E1 ALA 293 H 0.07 0.22 0.14 -0.55 8.40 8.28 3hb8E1 ALA 293 HA 0.14 0.09 0.37 -0.75 4.34 4.19 3hb8E1 ALA 293 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 3hb8E1 GLU 294 H 0.05 0.04 -0.19 -0.55 8.60 7.96 3hb8E1 GLU 294 HA 0.04 0.14 0.39 -0.75 4.29 4.10 3hb8E1 GLU 294 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 3hb8E1 GLU 294 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 3hb8E1 GLU 294 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 3hb8E1 GLU 294 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 3hb8E1 ASP 295 H 0.01 0.24 -0.55 -0.55 8.40 7.55 3hb8E1 ASP 295 HA -0.15 0.07 0.35 -0.75 4.63 4.14 3hb8E1 ASP 295 HB2 -0.33 0.22 0.12 -0.04 2.71 2.68 3hb8E1 ASP 295 HB3 -0.37 -0.01 0.05 -0.04 2.70 2.33 3hb8E1 PHE 296 H 0.08 0.37 -0.44 -0.55 8.34 7.79 3hb8E1 PHE 296 HA -0.04 0.31 1.14 -0.75 4.62 5.27 3hb8E1 PHE 296 HB2 0.04 0.04 0.04 -0.04 3.15 3.24 3hb8E1 PHE 296 HB3 0.04 -0.09 0.00 -0.04 3.06 2.97 3hb8E1 PHE 296 HD2 -0.10 0.04 -0.07 -0.04 7.28 7.11 3hb8E1 PHE 296 HE2 -0.29 -0.01 -0.16 -0.04 7.38 6.89 3hb8E1 PHE 296 HZ -1.74 -0.01 -0.10 -0.04 7.32 5.44 3hb8E1 GLN 297 H 0.06 0.32 0.21 -0.55 8.47 8.52 3hb8E1 GLN 297 HA 0.02 0.05 0.67 -0.75 4.36 4.35 3hb8E1 GLN 297 HB2 -0.01 0.14 -0.17 -0.04 2.15 2.07 3hb8E1 GLN 297 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 3hb8E1 GLN 297 HG2 -0.06 0.02 -0.43 -0.04 2.40 1.89 3hb8E1 GLN 297 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.32 3hb8E1 GLN 297 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 3hb8E1 GLN 297 HE22 -0.02 0.05 -0.07 -0.04 7.69 7.61 3hb8E1 ILE 298 H -0.21 0.14 0.11 -0.55 8.25 7.75 3hb8E1 ILE 298 HA -0.48 0.21 0.75 -0.75 4.18 3.91 3hb8E1 ILE 298 HB -0.58 -0.03 0.19 -0.04 1.89 1.43 3hb8E1 ILE 298 HG12 -1.21 -0.05 -0.03 -0.04 1.49 0.17 3hb8E1 ILE 298 HG13 -2.73 -0.05 -0.01 -0.04 1.21 -1.62 3hb8E1 ILE 298 HG23 -0.60 -0.01 -0.15 -0.04 0.93 0.12 3hb8E1 ILE 298 HD13 -1.86 0.02 -0.11 -0.04 0.88 -1.11 3hb8E1 GLU 299 H -0.17 0.87 0.42 -0.55 8.60 9.17 3hb8E1 GLU 299 HA -0.06 0.12 1.06 -0.75 4.29 4.65 3hb8E1 GLU 299 HB2 -0.04 0.01 -0.03 -0.04 2.09 1.98 3hb8E1 GLU 299 HB3 -0.06 0.09 0.11 -0.04 1.99 2.09 3hb8E1 GLU 299 HG2 -0.01 -0.00 -0.28 -0.04 2.34 2.01 3hb8E1 GLU 299 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 3hb8E1 GLY 300 H -0.01 0.16 0.18 -0.55 8.43 8.22 3hb8E1 GLY 300 HA2 0.01 0.03 0.29 -0.51 4.01 3.84 3hb8E1 GLY 300 HA3 0.03 0.15 0.55 -0.51 4.01 4.22 3hb8E1 TYR 301 H 0.09 0.05 -0.14 -0.55 8.29 7.74 3hb8E1 TYR 301 HA -0.02 0.14 0.46 -0.75 4.56 4.39 3hb8E1 TYR 301 HB2 -0.15 -0.05 -0.03 -0.04 3.06 2.79 3hb8E1 TYR 301 HB3 -0.09 -0.02 0.14 -0.04 2.98 2.97 3hb8E1 TYR 301 HD2 -0.01 0.02 0.02 -0.04 7.15 7.13 3hb8E1 TYR 301 HE2 0.07 0.15 -0.06 -0.04 6.85 6.97 3hb8E1 ASN 302 H -0.06 0.26 0.14 -0.55 8.53 8.33 3hb8E1 ASN 302 HA -0.21 0.21 1.03 -0.75 4.76 5.03 3hb8E1 ASN 302 HB2 -0.06 0.02 -0.08 -0.04 2.88 2.73 3hb8E1 ASN 302 HB3 -0.08 -0.01 0.20 -0.04 2.79 2.86 3hb8E1 ASN 302 HD21 -0.11 -0.06 -0.01 -0.04 7.03 6.81 3hb8E1 ASN 302 HD22 -0.12 0.07 0.07 -0.04 7.74 7.72 3hb8E1 PRO 303 HA -0.17 0.17 0.57 -0.51 4.44 4.49 3hb8E1 PRO 303 HB2 -0.13 0.01 -0.04 -0.04 2.28 2.09 3hb8E1 PRO 303 HB3 -0.46 0.02 0.04 -0.04 2.02 1.58 3hb8E1 PRO 303 HG2 -0.23 0.03 -0.07 -0.04 2.03 1.72 3hb8E1 PRO 303 HG3 -0.38 -0.06 0.01 -0.04 2.03 1.55 3hb8E1 PRO 303 HD2 -0.43 0.24 0.06 -0.04 3.68 3.50 3hb8E1 PRO 303 HD3 -1.78 0.01 -0.29 -0.04 3.65 1.54 3hb8E1 HIS 304 H 0.09 0.37 0.20 -0.55 8.41 8.52 3hb8E1 HIS 304 HA -0.07 0.15 0.70 -0.75 4.63 4.66 3hb8E1 HIS 304 HB2 -0.04 -0.06 0.02 -0.04 3.26 3.14 3hb8E1 HIS 304 HB3 -0.03 0.11 -0.07 -0.04 3.20 3.16 3hb8E1 HIS 304 HD2 -0.08 0.03 -0.09 -0.04 6.97 6.78 3hb8E1 HIS 304 HE1 -0.04 -0.06 0.04 -0.04 7.75 7.65 3hb8E1 PRO 305 HA -0.01 -0.06 0.40 -0.51 4.44 4.27 3hb8E1 PRO 305 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 3hb8E1 PRO 305 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3hb8E1 PRO 305 HG2 -0.04 0.03 0.08 -0.04 2.03 2.05 3hb8E1 PRO 305 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 3hb8E1 PRO 305 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 3hb8E1 PRO 305 HD3 -0.17 0.23 0.27 -0.04 3.65 3.95 3hb8E1 THR 306 H 0.01 0.04 0.08 -0.55 8.28 7.86 3hb8E1 THR 306 HA 0.02 0.24 0.47 -0.75 4.39 4.37 3hb8E1 THR 306 HB 0.00 0.01 0.07 -0.04 4.32 4.36 3hb8E1 THR 306 HG23 0.02 0.02 0.02 -0.04 1.22 1.23