============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 10 1.000 -33.708 11.554 12.367 -99.200 -91.000 PHE 13 1.000 -28.700 6.310 10.858 -99.200 -91.000 PHE 55 1.000 -30.029 0.681 -1.428 -99.200 -91.000 PHE 59 1.000 -33.125 -3.349 0.341 -99.200 -91.000 PHE 75 1.000 -32.584 15.619 -5.976 -99.200 -91.000 TYR 89 0.840 -17.348 17.389 -1.538 -99.200 -91.000 TYR 92 0.840 -15.204 13.649 -6.368 -99.200 -91.000 HIS 96 0.900 -13.097 14.472 -9.884 -99.200 -91.000 TYR 127 0.840 -4.600 14.251 -4.785 -99.200 -91.000 TYR 131 0.840 -8.305 10.878 -5.662 -99.200 -91.000 TYR 146 0.840 7.774 34.299 -7.833 -99.200 -91.000 TYR 147 0.840 -2.272 29.467 -8.655 -99.200 -91.000 PHE 178 1.000 3.345 51.727 2.177 -99.200 -91.000 TRP 185 1.040 -0.084 43.017 -3.891 -99.200 -91.000 TRP6 185 1.020 0.787 42.721 -1.767 -99.200 -91.000 PHE 192 1.000 4.440 39.240 -2.922 -99.200 -91.000 PHE 196 1.000 0.351 38.123 1.872 -99.200 -91.000 HIS 203 0.900 4.096 38.219 12.451 -99.200 -91.000 PHE 208 1.000 -3.400 40.222 6.742 -99.200 -91.000 TYR 211 0.840 -0.902 47.134 3.551 -99.200 -91.000 PHE 217 1.000 -6.459 53.008 -0.266 -99.200 -91.000 TYR 248 0.840 -11.958 32.536 0.489 -99.200 -91.000 TYR 254 0.840 -22.977 39.006 -3.153 -99.200 -91.000 TYR 255 0.840 -18.488 38.733 -5.236 -99.200 -91.000 HIS 265 0.900 -17.794 21.662 -9.118 -99.200 -91.000 PHE 280 1.000 -26.309 29.024 13.273 -99.200 -91.000 PHE 286 1.000 -24.936 35.434 1.281 -99.200 -91.000 PHE 290 1.000 -21.371 39.207 0.621 -99.200 -91.000 TYR 295 0.840 -34.709 29.357 3.170 -99.200 -91.000 TYR 306 0.840 -28.944 22.753 -7.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avrA1 GLN 3 HA 0.02 -0.06 0.20 -0.75 4.36 3.77 1avrA1 GLN 3 HB2 0.04 -0.03 -0.29 -0.04 2.15 1.83 1avrA1 GLN 3 HB3 0.04 -0.02 0.00 -0.04 2.02 2.00 1avrA1 GLN 3 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 1avrA1 GLN 3 HG3 0.04 -0.00 0.02 -0.04 2.39 2.40 1avrA1 GLN 3 HE21 0.07 -0.04 0.02 -0.04 6.97 6.98 1avrA1 GLN 3 HE22 0.06 0.08 -0.07 -0.04 7.69 7.71 1avrA1 VAL 4 H 0.02 0.09 0.08 -0.55 8.24 7.87 1avrA1 VAL 4 HA 0.01 0.08 0.73 -0.75 4.13 4.19 1avrA1 VAL 4 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 1avrA1 VAL 4 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.87 1avrA1 VAL 4 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 1avrA1 LEU 5 H 0.02 0.15 0.24 -0.55 8.37 8.23 1avrA1 LEU 5 HA 0.05 -0.00 0.75 -0.75 4.35 4.39 1avrA1 LEU 5 HB2 0.03 -0.04 0.24 -0.04 1.64 1.82 1avrA1 LEU 5 HB3 0.03 0.24 0.05 -0.04 1.64 1.92 1avrA1 LEU 5 HG 0.05 -0.08 -0.04 -0.04 1.64 1.54 1avrA1 LEU 5 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 1avrA1 LEU 5 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1avrA1 ARG 6 H 0.07 0.05 0.25 -0.55 8.46 8.28 1avrA1 ARG 6 HA -0.03 0.17 0.88 -0.75 4.34 4.61 1avrA1 ARG 6 HB2 -0.12 0.02 -0.07 -0.04 1.90 1.68 1avrA1 ARG 6 HB3 -0.08 -0.12 0.08 -0.04 1.80 1.64 1avrA1 ARG 6 HG2 -0.15 0.24 0.07 -0.04 1.67 1.79 1avrA1 ARG 6 HG3 -0.21 -0.04 0.06 -0.04 1.67 1.44 1avrA1 ARG 6 HD2 -1.66 -0.07 -0.05 -0.04 3.22 1.40 1avrA1 ARG 6 HD3 -0.52 0.07 -0.00 -0.04 3.22 2.73 1avrA1 GLY 7 H -0.00 0.17 0.00 -0.55 8.43 8.05 1avrA1 GLY 7 HA2 0.08 -0.16 0.59 -0.51 4.01 4.01 1avrA1 GLY 7 HA3 0.04 0.09 0.15 -0.51 4.01 3.78 1avrA1 THR 8 H 0.07 0.47 0.34 -0.55 8.28 8.61 1avrA1 THR 8 HA 0.13 0.14 0.86 -0.75 4.39 4.77 1avrA1 THR 8 HB 0.08 0.10 0.08 -0.04 4.32 4.55 1avrA1 THR 8 HG23 0.16 -0.03 -0.08 -0.04 1.22 1.22 1avrA1 VAL 9 H 0.03 0.29 0.22 -0.55 8.24 8.22 1avrA1 VAL 9 HA 0.02 0.27 0.92 -0.75 4.13 4.60 1avrA1 VAL 9 HB 0.00 -0.15 0.03 -0.04 2.12 1.96 1avrA1 VAL 9 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 1avrA1 VAL 9 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 1avrA1 THR 10 H 0.02 0.33 0.03 -0.55 8.28 8.11 1avrA1 THR 10 HA -0.01 0.12 0.81 -0.75 4.39 4.56 1avrA1 THR 10 HB -0.01 -0.08 0.08 -0.04 4.32 4.27 1avrA1 THR 10 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 1avrA1 ASP 11 H -0.01 0.12 0.13 -0.55 8.40 8.09 1avrA1 ASP 11 HA -0.03 -0.16 0.42 -0.75 4.63 4.11 1avrA1 ASP 11 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1avrA1 ASP 11 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 1avrA1 PHE 12 H 0.09 -0.06 0.28 -0.55 8.34 8.11 1avrA1 PHE 12 HA 0.00 0.21 0.67 -0.75 4.62 4.75 1avrA1 PHE 12 HB2 -0.02 0.43 0.35 -0.04 3.15 3.88 1avrA1 PHE 12 HB3 -0.01 -0.24 0.23 -0.04 3.06 3.00 1avrA1 PHE 12 HD2 0.12 -0.09 -0.04 -0.04 7.28 7.23 1avrA1 PHE 12 HE2 0.06 -0.05 -0.11 -0.04 7.38 7.24 1avrA1 PHE 12 HZ 0.05 -0.05 -0.04 -0.04 7.32 7.24 1avrA1 PRO 13 HA -0.14 -0.01 0.62 -0.51 4.44 4.40 1avrA1 PRO 13 HB2 -0.21 0.02 -0.06 -0.04 2.28 1.99 1avrA1 PRO 13 HB3 -0.14 0.03 0.10 -0.04 2.02 1.97 1avrA1 PRO 13 HG2 -0.41 0.03 0.12 -0.04 2.03 1.73 1avrA1 PRO 13 HG3 -0.16 0.06 0.10 -0.04 2.03 1.99 1avrA1 PRO 13 HD2 -0.35 0.11 0.30 -0.04 3.68 3.70 1avrA1 PRO 13 HD3 -0.12 0.35 0.30 -0.04 3.65 4.13 1avrA1 GLY 14 H -0.06 0.14 0.18 -0.55 8.43 8.14 1avrA1 GLY 14 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1avrA1 GLY 14 HA3 -0.10 0.14 0.56 -0.51 4.01 4.10 1avrA1 PHE 15 H 0.19 0.16 -0.33 -0.55 8.34 7.81 1avrA1 PHE 15 HA 0.35 0.02 0.25 -0.75 4.62 4.49 1avrA1 PHE 15 HB2 0.20 0.25 0.09 -0.04 3.15 3.66 1avrA1 PHE 15 HB3 0.08 -0.05 0.08 -0.04 3.06 3.12 1avrA1 PHE 15 HD2 0.10 0.05 -0.07 -0.04 7.28 7.33 1avrA1 PHE 15 HE2 0.03 0.04 -0.07 -0.04 7.38 7.34 1avrA1 PHE 15 HZ 0.03 0.06 -0.02 -0.04 7.32 7.36 1avrA1 ASP 16 H -0.15 0.22 0.05 -0.55 8.40 7.97 1avrA1 ASP 16 HA -0.39 0.17 0.89 -0.75 4.63 4.55 1avrA1 ASP 16 HB2 -0.08 0.21 -0.04 -0.04 2.71 2.76 1avrA1 ASP 16 HB3 -0.08 -0.00 0.20 -0.04 2.70 2.78 1avrA1 GLU 17 H -0.60 0.27 0.10 -0.55 8.60 7.82 1avrA1 GLU 17 HA -0.42 0.11 0.27 -0.75 4.29 3.49 1avrA1 GLU 17 HB2 0.06 0.07 -0.29 -0.04 2.09 1.90 1avrA1 GLU 17 HB3 -0.21 0.03 -0.01 -0.04 1.99 1.75 1avrA1 GLU 17 HG2 -0.07 0.00 -0.10 -0.04 2.34 2.13 1avrA1 GLU 17 HG3 0.01 0.12 -0.03 -0.04 2.34 2.40 1avrA1 ARG 18 H -0.15 0.08 -0.17 -0.55 8.46 7.67 1avrA1 ARG 18 HA -0.04 0.14 0.40 -0.75 4.34 4.09 1avrA1 ARG 18 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.82 1avrA1 ARG 18 HB3 -0.06 0.08 -0.03 -0.04 1.80 1.76 1avrA1 ARG 18 HG2 -0.08 0.06 0.02 -0.04 1.67 1.63 1avrA1 ARG 18 HG3 -0.07 -0.08 0.03 -0.04 1.67 1.51 1avrA1 ARG 18 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 1avrA1 ARG 18 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.15 1avrA1 ALA 19 H -0.08 0.09 -0.23 -0.55 8.40 7.63 1avrA1 ALA 19 HA 0.01 0.10 0.40 -0.75 4.34 4.10 1avrA1 ALA 19 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 1avrA1 ASP 20 H -0.04 0.55 -0.09 -0.55 8.40 8.28 1avrA1 ASP 20 HA 0.05 0.06 0.43 -0.75 4.63 4.42 1avrA1 ASP 20 HB2 0.06 0.04 0.09 -0.04 2.71 2.85 1avrA1 ASP 20 HB3 0.12 0.00 -0.04 -0.04 2.70 2.74 1avrA1 ALA 21 H 0.08 0.31 -0.35 -0.55 8.40 7.90 1avrA1 ALA 21 HA 0.32 0.03 0.40 -0.75 4.34 4.33 1avrA1 ALA 21 HB3 0.20 0.04 0.06 -0.04 1.41 1.67 1avrA1 GLU 22 H 0.14 0.49 -0.18 -0.55 8.60 8.50 1avrA1 GLU 22 HA 0.26 0.03 0.34 -0.75 4.29 4.17 1avrA1 GLU 22 HB2 0.09 0.11 0.15 -0.04 2.09 2.40 1avrA1 GLU 22 HB3 0.11 -0.03 0.03 -0.04 1.99 2.05 1avrA1 GLU 22 HG2 0.29 -0.03 0.01 -0.04 2.34 2.57 1avrA1 GLU 22 HG3 0.11 0.28 0.14 -0.04 2.34 2.82 1avrA1 THR 23 H 0.09 0.51 -0.14 -0.55 8.28 8.19 1avrA1 THR 23 HA 0.04 0.02 0.43 -0.75 4.39 4.12 1avrA1 THR 23 HB 0.05 0.10 0.09 -0.04 4.32 4.52 1avrA1 THR 23 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 1avrA1 LEU 24 H 0.12 0.50 -0.26 -0.55 8.37 8.19 1avrA1 LEU 24 HA 0.05 0.00 0.31 -0.75 4.35 3.96 1avrA1 LEU 24 HB2 0.19 0.13 0.12 -0.04 1.64 2.04 1avrA1 LEU 24 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.50 1avrA1 LEU 24 HG 0.05 0.14 0.02 -0.04 1.64 1.81 1avrA1 LEU 24 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1avrA1 LEU 24 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1avrA1 ARG 25 H 0.21 0.54 -0.16 -0.55 8.46 8.51 1avrA1 ARG 25 HA 0.12 0.00 0.34 -0.75 4.34 4.05 1avrA1 ARG 25 HB2 -0.50 0.02 0.09 -0.04 1.90 1.47 1avrA1 ARG 25 HB3 -0.24 0.10 0.18 -0.04 1.80 1.81 1avrA1 ARG 25 HG2 -1.32 -0.01 -0.02 -0.04 1.67 0.28 1avrA1 ARG 25 HG3 -0.38 -0.00 -0.17 -0.04 1.67 1.07 1avrA1 ARG 25 HD2 -0.18 -0.03 0.04 -0.04 3.22 3.01 1avrA1 ARG 25 HD3 -0.88 -0.01 -0.02 -0.04 3.22 2.27 1avrA1 LYS 26 H -0.00 0.63 -0.10 -0.55 8.42 8.40 1avrA1 LYS 26 HA -0.04 0.02 0.32 -0.75 4.32 3.87 1avrA1 LYS 26 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 1avrA1 LYS 26 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1avrA1 LYS 26 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.38 1avrA1 LYS 26 HG3 -0.01 0.16 0.08 -0.04 1.46 1.65 1avrA1 LYS 26 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1avrA1 LYS 26 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1avrA1 LYS 26 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1avrA1 LYS 26 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1avrA1 ALA 27 H 0.02 0.51 -0.26 -0.55 8.40 8.12 1avrA1 ALA 27 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 1avrA1 ALA 27 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1avrA1 MET 28 H 0.01 0.30 -0.58 -0.55 8.47 7.66 1avrA1 MET 28 HA 0.02 0.07 0.68 -0.75 4.52 4.52 1avrA1 MET 28 HB2 0.03 0.15 -0.01 -0.04 2.15 2.28 1avrA1 MET 28 HB3 0.04 0.05 -0.02 -0.04 2.03 2.05 1avrA1 MET 28 HG2 0.04 -0.06 -0.11 -0.04 2.63 2.46 1avrA1 MET 28 HG3 0.02 0.03 -0.00 -0.04 2.56 2.56 1avrA1 MET 28 HE3 -0.05 -0.01 -0.18 -0.04 2.10 1.82 1avrA1 LYS 29 H -0.02 0.19 0.00 -0.55 8.42 8.04 1avrA1 LYS 29 HA -0.03 -0.08 0.45 -0.75 4.32 3.90 1avrA1 LYS 29 HB2 -0.08 0.20 0.07 -0.04 1.87 2.02 1avrA1 LYS 29 HB3 -0.04 0.02 0.13 -0.04 1.79 1.86 1avrA1 LYS 29 HG2 -0.04 -0.03 -0.20 -0.04 1.46 1.14 1avrA1 LYS 29 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.33 1avrA1 LYS 29 HD2 -0.14 -0.01 -0.08 -0.04 1.69 1.41 1avrA1 LYS 29 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 1avrA1 LYS 29 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1avrA1 LYS 29 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 1avrA1 GLY 30 H -0.01 0.08 0.24 -0.55 8.43 8.19 1avrA1 GLY 30 HA2 -0.01 -0.06 0.26 -0.51 4.01 3.69 1avrA1 GLY 30 HA3 -0.01 0.06 0.53 -0.51 4.01 4.08 1avrA1 LEU 31 H -0.00 0.06 0.13 -0.55 8.37 8.01 1avrA1 LEU 31 HA -0.00 0.03 0.54 -0.75 4.35 4.17 1avrA1 LEU 31 HB2 -0.00 -0.04 0.16 -0.04 1.64 1.71 1avrA1 LEU 31 HB3 -0.00 -0.00 0.15 -0.04 1.64 1.74 1avrA1 LEU 31 HG -0.00 0.01 -0.02 -0.04 1.64 1.60 1avrA1 LEU 31 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1avrA1 LEU 31 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1avrA1 GLY 32 H 0.00 0.11 0.22 -0.55 8.43 8.22 1avrA1 GLY 32 HA2 0.00 -0.04 0.32 -0.51 4.01 3.78 1avrA1 GLY 32 HA3 0.00 0.08 0.71 -0.51 4.01 4.29 1avrA1 THR 33 H 0.01 0.14 0.22 -0.55 8.28 8.09 1avrA1 THR 33 HA 0.02 0.43 0.77 -0.75 4.39 4.85 1avrA1 THR 33 HB 0.03 -0.19 -0.06 -0.04 4.32 4.07 1avrA1 THR 33 HG23 0.06 -0.02 -0.26 -0.04 1.22 0.96 1avrA1 ASP 34 H 0.02 0.87 0.19 -0.55 8.40 8.94 1avrA1 ASP 34 HA 0.01 0.08 0.86 -0.75 4.63 4.82 1avrA1 ASP 34 HB2 0.01 0.17 0.12 -0.04 2.71 2.97 1avrA1 ASP 34 HB3 0.02 -0.00 0.30 -0.04 2.70 2.98 1avrA1 GLU 35 H 0.01 0.34 0.07 -0.55 8.60 8.47 1avrA1 GLU 35 HA 0.16 0.17 0.58 -0.75 4.29 4.45 1avrA1 GLU 35 HB2 -0.13 -0.02 0.07 -0.04 2.09 1.97 1avrA1 GLU 35 HB3 -0.20 -0.04 0.02 -0.04 1.99 1.73 1avrA1 GLU 35 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1avrA1 GLU 35 HG3 0.13 0.09 -0.06 -0.04 2.34 2.46 1avrA1 GLU 36 H -0.01 0.13 -0.10 -0.55 8.60 8.07 1avrA1 GLU 36 HA -0.01 0.09 0.34 -0.75 4.29 3.95 1avrA1 GLU 36 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1avrA1 GLU 36 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 1avrA1 GLU 36 HG2 -0.02 0.09 0.03 -0.04 2.34 2.39 1avrA1 GLU 36 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 1avrA1 SER 37 H 0.02 0.08 -0.27 -0.55 8.46 7.75 1avrA1 SER 37 HA 0.01 0.10 0.41 -0.75 4.49 4.26 1avrA1 SER 37 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 1avrA1 SER 37 HB3 0.02 0.09 0.08 -0.04 3.93 4.09 1avrA1 ILE 38 H 0.06 0.23 -0.41 -0.55 8.25 7.58 1avrA1 ILE 38 HA 0.02 0.07 0.38 -0.75 4.18 3.90 1avrA1 ILE 38 HB 0.15 0.07 0.17 -0.04 1.89 2.24 1avrA1 ILE 38 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.43 1avrA1 ILE 38 HG13 0.05 0.14 0.09 -0.04 1.21 1.45 1avrA1 ILE 38 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1avrA1 ILE 38 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1avrA1 LEU 39 H 0.15 0.53 -0.10 -0.55 8.37 8.40 1avrA1 LEU 39 HA 0.16 0.01 0.28 -0.75 4.35 4.05 1avrA1 LEU 39 HB2 0.26 0.20 0.16 -0.04 1.64 2.21 1avrA1 LEU 39 HB3 0.08 0.12 0.16 -0.04 1.64 1.95 1avrA1 LEU 39 HG 0.19 -0.02 -0.05 -0.04 1.64 1.72 1avrA1 LEU 39 HD13 -0.12 -0.06 -0.03 -0.04 0.93 0.69 1avrA1 LEU 39 HD23 0.03 0.01 -0.30 -0.04 0.89 0.58 1avrA1 THR 40 H 0.03 0.42 -0.26 -0.55 8.28 7.93 1avrA1 THR 40 HA 0.01 0.10 0.37 -0.75 4.39 4.11 1avrA1 THR 40 HB -0.01 0.00 -0.03 -0.04 4.32 4.25 1avrA1 THR 40 HG23 0.01 0.05 0.00 -0.04 1.22 1.25 1avrA1 LEU 41 H -0.01 0.36 -0.26 -0.55 8.37 7.92 1avrA1 LEU 41 HA -0.10 0.03 0.48 -0.75 4.35 4.01 1avrA1 LEU 41 HB2 -0.02 0.15 0.14 -0.04 1.64 1.88 1avrA1 LEU 41 HB3 -0.01 0.09 0.13 -0.04 1.64 1.80 1avrA1 LEU 41 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1avrA1 LEU 41 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.65 1avrA1 LEU 41 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1avrA1 LEU 42 H -0.02 0.72 -0.08 -0.55 8.37 8.44 1avrA1 LEU 42 HA -0.05 -0.01 0.24 -0.75 4.35 3.77 1avrA1 LEU 42 HB2 -0.04 0.06 -0.00 -0.04 1.64 1.61 1avrA1 LEU 42 HB3 -0.07 -0.01 -0.08 -0.04 1.64 1.45 1avrA1 LEU 42 HG -0.04 0.05 0.01 -0.04 1.64 1.62 1avrA1 LEU 42 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1avrA1 LEU 42 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1avrA1 THR 43 H -0.02 0.38 -0.30 -0.55 8.28 7.79 1avrA1 THR 43 HA -0.03 0.12 0.62 -0.75 4.39 4.35 1avrA1 THR 43 HB -0.00 0.01 -0.00 -0.04 4.32 4.28 1avrA1 THR 43 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1avrA1 SER 44 H -0.06 0.27 -0.67 -0.55 8.46 7.46 1avrA1 SER 44 HA -0.00 0.23 0.87 -0.75 4.49 4.83 1avrA1 SER 44 HB2 -0.04 -0.10 0.18 -0.04 3.95 3.94 1avrA1 SER 44 HB3 -0.04 0.01 0.02 -0.04 3.93 3.89 1avrA1 ARG 45 H -0.06 0.37 -0.24 -0.55 8.46 7.98 1avrA1 ARG 45 HA -0.03 0.01 0.90 -0.75 4.34 4.46 1avrA1 ARG 45 HB2 -0.08 0.14 0.05 -0.04 1.90 1.97 1avrA1 ARG 45 HB3 -0.14 -0.08 -0.03 -0.04 1.80 1.51 1avrA1 ARG 45 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.48 1avrA1 ARG 45 HG3 -0.13 -0.13 0.05 -0.04 1.67 1.43 1avrA1 ARG 45 HD2 -0.30 0.22 -0.36 -0.04 3.22 2.73 1avrA1 ARG 45 HD3 -0.16 0.37 -0.15 -0.04 3.22 3.24 1avrA1 SER 46 H -0.10 -0.06 0.09 -0.55 8.46 7.85 1avrA1 SER 46 HA -0.05 0.28 0.50 -0.75 4.49 4.47 1avrA1 SER 46 HB2 -0.05 0.01 0.02 -0.04 3.95 3.90 1avrA1 SER 46 HB3 -0.05 0.09 -0.36 -0.04 3.93 3.57 1avrA1 ASN 47 H -0.05 0.21 0.12 -0.55 8.53 8.26 1avrA1 ASN 47 HA -0.07 0.27 0.33 -0.75 4.76 4.53 1avrA1 ASN 47 HB2 -0.06 0.14 0.16 -0.04 2.88 3.08 1avrA1 ASN 47 HB3 -0.04 -0.12 0.12 -0.04 2.79 2.71 1avrA1 ASN 47 HD21 -0.09 0.37 -0.33 -0.04 7.03 6.93 1avrA1 ASN 47 HD22 -0.10 0.14 0.03 -0.04 7.74 7.76 1avrA1 ALA 48 H -0.06 0.08 -0.15 -0.55 8.40 7.72 1avrA1 ALA 48 HA -0.03 0.10 0.52 -0.75 4.34 4.17 1avrA1 ALA 48 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1avrA1 GLN 49 H -0.17 0.09 -0.24 -0.55 8.47 7.61 1avrA1 GLN 49 HA -0.27 0.01 0.50 -0.75 4.36 3.84 1avrA1 GLN 49 HB2 -0.36 0.17 0.16 -0.04 2.15 2.09 1avrA1 GLN 49 HB3 -1.11 0.01 0.04 -0.04 2.02 0.93 1avrA1 GLN 49 HG2 -0.88 0.03 0.04 -0.04 2.40 1.55 1avrA1 GLN 49 HG3 -0.32 -0.08 0.06 -0.04 2.39 2.01 1avrA1 GLN 49 HE21 -0.03 0.37 0.16 -0.04 6.97 7.43 1avrA1 GLN 49 HE22 -0.21 -0.01 0.06 -0.04 7.69 7.49 1avrA1 ARG 50 H -0.10 0.56 -0.14 -0.55 8.46 8.23 1avrA1 ARG 50 HA -0.00 -0.02 0.38 -0.75 4.34 3.95 1avrA1 ARG 50 HB2 -0.06 0.21 0.05 -0.04 1.90 2.06 1avrA1 ARG 50 HB3 -0.06 -0.03 -0.05 -0.04 1.80 1.62 1avrA1 ARG 50 HG2 -0.06 -0.08 -0.05 -0.04 1.67 1.45 1avrA1 ARG 50 HG3 -0.08 0.06 -0.17 -0.04 1.67 1.44 1avrA1 ARG 50 HD2 -0.08 0.17 -0.04 -0.04 3.22 3.22 1avrA1 ARG 50 HD3 -0.08 -0.09 -0.17 -0.04 3.22 2.83 1avrA1 GLN 51 H -0.03 0.41 -0.32 -0.55 8.47 7.99 1avrA1 GLN 51 HA -0.00 0.05 0.57 -0.75 4.36 4.23 1avrA1 GLN 51 HB2 0.00 0.10 0.17 -0.04 2.15 2.38 1avrA1 GLN 51 HB3 0.00 -0.06 0.12 -0.04 2.02 2.04 1avrA1 GLN 51 HG2 -0.03 0.37 0.20 -0.04 2.40 2.90 1avrA1 GLN 51 HG3 -0.02 -0.14 0.06 -0.04 2.39 2.25 1avrA1 GLN 51 HE21 -0.06 0.61 -0.11 -0.04 6.97 7.37 1avrA1 GLN 51 HE22 -0.05 0.12 -0.07 -0.04 7.69 7.64 1avrA1 GLU 52 H 0.06 0.39 -0.12 -0.55 8.60 8.37 1avrA1 GLU 52 HA 0.09 0.02 0.34 -0.75 4.29 3.99 1avrA1 GLU 52 HB2 0.46 0.04 0.15 -0.04 2.09 2.71 1avrA1 GLU 52 HB3 0.22 -0.08 0.11 -0.04 1.99 2.19 1avrA1 GLU 52 HG2 0.07 0.04 0.09 -0.04 2.34 2.50 1avrA1 GLU 52 HG3 0.10 -0.05 0.00 -0.04 2.34 2.35 1avrA1 ILE 53 H 0.19 0.68 -0.01 -0.55 8.25 8.56 1avrA1 ILE 53 HA 0.15 0.01 0.45 -0.75 4.18 4.04 1avrA1 ILE 53 HB 0.09 0.17 0.13 -0.04 1.89 2.24 1avrA1 ILE 53 HG12 0.28 -0.08 -0.01 -0.04 1.49 1.63 1avrA1 ILE 53 HG13 0.42 0.14 -0.01 -0.04 1.21 1.71 1avrA1 ILE 53 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 1avrA1 ILE 53 HD13 0.14 0.00 -0.14 -0.04 0.88 0.84 1avrA1 SER 54 H 0.05 0.56 -0.22 -0.55 8.46 8.30 1avrA1 SER 54 HA 0.03 -0.03 0.34 -0.75 4.49 4.07 1avrA1 SER 54 HB2 0.02 0.11 0.11 -0.04 3.95 4.15 1avrA1 SER 54 HB3 0.00 -0.17 0.09 -0.04 3.93 3.81 1avrA1 ALA 55 H 0.06 0.55 -0.11 -0.55 8.40 8.36 1avrA1 ALA 55 HA 0.05 0.03 0.42 -0.75 4.34 4.08 1avrA1 ALA 55 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1avrA1 ALA 56 H 0.08 0.53 -0.17 -0.55 8.40 8.29 1avrA1 ALA 56 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1avrA1 ALA 56 HB3 0.01 0.01 -0.01 -0.04 1.41 1.39 1avrA1 PHE 57 H 0.23 0.55 -0.19 -0.55 8.34 8.38 1avrA1 PHE 57 HA 0.10 -0.02 0.36 -0.75 4.62 4.31 1avrA1 PHE 57 HB2 0.09 0.12 0.16 -0.04 3.15 3.48 1avrA1 PHE 57 HB3 0.07 0.11 0.20 -0.04 3.06 3.40 1avrA1 PHE 57 HD2 0.14 0.09 -0.16 -0.04 7.28 7.31 1avrA1 PHE 57 HE2 0.03 -0.02 -0.26 -0.04 7.38 7.08 1avrA1 PHE 57 HZ -0.04 0.05 -0.13 -0.04 7.32 7.16 1avrA1 LYS 58 H 0.17 0.42 -0.18 -0.55 8.42 8.28 1avrA1 LYS 58 HA 0.10 0.05 0.45 -0.75 4.32 4.17 1avrA1 LYS 58 HB2 0.14 -0.02 0.16 -0.04 1.87 2.10 1avrA1 LYS 58 HB3 0.07 0.09 0.17 -0.04 1.79 2.08 1avrA1 LYS 58 HG2 0.03 -0.00 -0.10 -0.04 1.46 1.35 1avrA1 LYS 58 HG3 0.07 0.01 -0.10 -0.04 1.46 1.40 1avrA1 LYS 58 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1avrA1 LYS 58 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 1avrA1 LYS 58 HE2 0.07 -0.01 -0.19 -0.04 2.99 2.83 1avrA1 LYS 58 HE3 0.09 -0.03 0.02 -0.04 2.99 3.02 1avrA1 THR 59 H -0.02 0.38 -0.14 -0.55 8.28 7.95 1avrA1 THR 59 HA -0.05 0.04 0.37 -0.75 4.39 4.00 1avrA1 THR 59 HB -0.07 0.04 0.22 -0.04 4.32 4.47 1avrA1 THR 59 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.06 1avrA1 LEU 60 H -0.29 0.49 -0.09 -0.55 8.37 7.93 1avrA1 LEU 60 HA -0.36 0.04 0.39 -0.75 4.35 3.67 1avrA1 LEU 60 HB2 -0.77 0.18 0.16 -0.04 1.64 1.18 1avrA1 LEU 60 HB3 -2.15 -0.01 -0.14 -0.04 1.64 -0.69 1avrA1 LEU 60 HG -0.48 -0.01 -0.01 -0.04 1.64 1.10 1avrA1 LEU 60 HD13 -0.20 -0.01 -0.03 -0.04 0.93 0.64 1avrA1 LEU 60 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.58 1avrA1 PHE 61 H -0.37 0.39 -0.01 -0.55 8.34 7.79 1avrA1 PHE 61 HA -0.13 0.18 0.81 -0.75 4.62 4.73 1avrA1 PHE 61 HB2 -0.52 0.04 0.05 -0.04 3.15 2.67 1avrA1 PHE 61 HB3 -0.27 -0.03 0.08 -0.04 3.06 2.80 1avrA1 PHE 61 HD2 -0.73 0.05 -0.01 -0.04 7.28 6.55 1avrA1 PHE 61 HE2 -0.16 -0.02 -0.16 -0.04 7.38 7.00 1avrA1 PHE 61 HZ -0.09 -0.05 -0.07 -0.04 7.32 7.07 1avrA1 GLY 62 H -0.05 0.38 -0.06 -0.55 8.43 8.15 1avrA1 GLY 62 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 1avrA1 GLY 62 HA3 0.02 0.01 0.40 -0.51 4.01 3.94 1avrA1 ARG 63 H 0.08 0.04 -0.44 -0.55 8.46 7.59 1avrA1 ARG 63 HA 0.11 0.20 0.79 -0.75 4.34 4.68 1avrA1 ARG 63 HB2 0.26 -0.04 -0.21 -0.04 1.90 1.87 1avrA1 ARG 63 HB3 0.23 -0.05 -0.04 -0.04 1.80 1.90 1avrA1 ARG 63 HG2 0.06 0.03 -0.13 -0.04 1.67 1.59 1avrA1 ARG 63 HG3 0.06 0.24 -0.27 -0.04 1.67 1.65 1avrA1 ARG 63 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 1avrA1 ARG 63 HD3 -0.15 -0.05 -0.07 -0.04 3.22 2.91 1avrA1 ASP 64 H 0.15 0.19 0.06 -0.55 8.40 8.25 1avrA1 ASP 64 HA 0.14 0.19 0.78 -0.75 4.63 4.99 1avrA1 ASP 64 HB2 0.06 0.13 0.05 -0.04 2.71 2.92 1avrA1 ASP 64 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 1avrA1 LEU 65 H 0.01 0.28 0.12 -0.55 8.37 8.24 1avrA1 LEU 65 HA -0.64 0.13 0.33 -0.75 4.35 3.41 1avrA1 LEU 65 HB2 -0.71 0.08 0.07 -0.04 1.64 1.03 1avrA1 LEU 65 HB3 -0.22 -0.02 0.07 -0.04 1.64 1.43 1avrA1 LEU 65 HG -0.31 -0.01 -0.29 -0.04 1.64 0.99 1avrA1 LEU 65 HD13 -0.75 0.00 -0.06 -0.04 0.93 0.09 1avrA1 LEU 65 HD23 -0.19 0.02 -0.13 -0.04 0.89 0.56 1avrA1 LEU 66 H -0.07 0.09 -0.20 -0.55 8.37 7.64 1avrA1 LEU 66 HA -0.11 0.15 0.43 -0.75 4.35 4.07 1avrA1 LEU 66 HB2 -0.07 0.05 0.04 -0.04 1.64 1.62 1avrA1 LEU 66 HB3 -0.04 -0.01 0.05 -0.04 1.64 1.60 1avrA1 LEU 66 HG -0.05 -0.00 -0.11 -0.04 1.64 1.44 1avrA1 LEU 66 HD13 -0.09 0.00 -0.01 -0.04 0.93 0.79 1avrA1 LEU 66 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.75 1avrA1 ASP 67 H -0.02 0.06 -0.26 -0.55 8.40 7.63 1avrA1 ASP 67 HA -0.01 0.09 0.27 -0.75 4.63 4.22 1avrA1 ASP 67 HB2 0.02 0.07 0.12 -0.04 2.71 2.89 1avrA1 ASP 67 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 1avrA1 ASP 68 H -0.02 0.37 -0.26 -0.55 8.40 7.95 1avrA1 ASP 68 HA 0.01 0.07 0.44 -0.75 4.63 4.40 1avrA1 ASP 68 HB2 -0.08 0.05 0.09 -0.04 2.71 2.72 1avrA1 ASP 68 HB3 0.02 0.04 -0.09 -0.04 2.70 2.62 1avrA1 LEU 69 H -0.10 0.54 -0.17 -0.55 8.37 8.10 1avrA1 LEU 69 HA -0.06 0.03 0.33 -0.75 4.35 3.90 1avrA1 LEU 69 HB2 -0.11 0.08 0.04 -0.04 1.64 1.62 1avrA1 LEU 69 HB3 -0.12 -0.07 -0.11 -0.04 1.64 1.30 1avrA1 LEU 69 HG -0.17 0.23 0.04 -0.04 1.64 1.69 1avrA1 LEU 69 HD13 -0.15 -0.03 -0.14 -0.04 0.93 0.56 1avrA1 LEU 69 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 1avrA1 LYS 70 H -0.04 0.45 -0.36 -0.55 8.42 7.92 1avrA1 LYS 70 HA -0.04 0.01 0.49 -0.75 4.32 4.03 1avrA1 LYS 70 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 1avrA1 LYS 70 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1avrA1 LYS 70 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.30 1avrA1 LYS 70 HG3 -0.05 -0.01 -0.05 -0.04 1.46 1.31 1avrA1 LYS 70 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 1avrA1 LYS 70 HD3 -0.03 -0.03 -0.20 -0.04 1.68 1.38 1avrA1 LYS 70 HE2 0.00 0.03 -0.05 -0.04 2.99 2.92 1avrA1 LYS 70 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1avrA1 SER 71 H -0.01 0.37 -0.24 -0.55 8.46 8.03 1avrA1 SER 71 HA 0.00 0.06 0.37 -0.75 4.49 4.16 1avrA1 SER 71 HB2 0.01 -0.06 0.09 -0.04 3.95 3.94 1avrA1 SER 71 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1avrA1 GLU 72 H -0.01 0.25 -0.30 -0.55 8.60 8.00 1avrA1 GLU 72 HA 0.01 0.12 0.71 -0.75 4.29 4.37 1avrA1 GLU 72 HB2 0.00 -0.04 0.01 -0.04 2.09 2.03 1avrA1 GLU 72 HB3 0.02 -0.09 -0.04 -0.04 1.99 1.83 1avrA1 GLU 72 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 1avrA1 GLU 72 HG3 0.01 -0.09 -0.04 -0.04 2.34 2.17 1avrA1 LEU 73 H 0.00 0.46 -0.11 -0.55 8.37 8.17 1avrA1 LEU 73 HA 0.09 0.16 0.99 -0.75 4.35 4.83 1avrA1 LEU 73 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.60 1avrA1 LEU 73 HB3 0.09 -0.23 0.01 -0.04 1.64 1.47 1avrA1 LEU 73 HG -0.01 0.12 -0.05 -0.04 1.64 1.66 1avrA1 LEU 73 HD13 -0.31 -0.03 -0.14 -0.04 0.93 0.42 1avrA1 LEU 73 HD23 0.25 0.01 -0.13 -0.04 0.89 0.98 1avrA1 THR 74 H 0.12 0.13 0.20 -0.55 8.28 8.19 1avrA1 THR 74 HA 0.01 0.21 0.79 -0.75 4.39 4.64 1avrA1 THR 74 HB 0.02 0.21 -0.33 -0.04 4.32 4.18 1avrA1 THR 74 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 1avrA1 GLY 75 H -0.01 0.26 0.17 -0.55 8.43 8.30 1avrA1 GLY 75 HA2 -0.04 0.14 0.30 -0.51 4.01 3.91 1avrA1 GLY 75 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 1avrA1 LYS 76 H -0.14 0.21 0.22 -0.55 8.42 8.15 1avrA1 LYS 76 HA -0.20 0.12 0.49 -0.75 4.32 3.98 1avrA1 LYS 76 HB2 -0.70 -0.03 0.17 -0.04 1.87 1.28 1avrA1 LYS 76 HB3 -1.35 0.07 0.08 -0.04 1.79 0.55 1avrA1 LYS 76 HG2 -0.26 0.03 0.07 -0.04 1.46 1.27 1avrA1 LYS 76 HG3 -0.23 -0.03 0.14 -0.04 1.46 1.30 1avrA1 LYS 76 HD2 -0.59 -0.01 0.07 -0.04 1.69 1.12 1avrA1 LYS 76 HD3 -0.32 0.01 0.05 -0.04 1.68 1.38 1avrA1 LYS 76 HE2 -0.10 0.01 0.06 -0.04 2.99 2.92 1avrA1 LYS 76 HE3 -0.11 -0.02 0.07 -0.04 2.99 2.89 1avrA1 PHE 77 H 0.09 0.14 -0.09 -0.55 8.34 7.93 1avrA1 PHE 77 HA 0.13 0.07 0.25 -0.75 4.62 4.32 1avrA1 PHE 77 HB2 0.04 -0.12 0.12 -0.04 3.15 3.15 1avrA1 PHE 77 HB3 -0.00 0.19 0.13 -0.04 3.06 3.34 1avrA1 PHE 77 HD2 0.05 -0.00 -0.10 -0.04 7.28 7.19 1avrA1 PHE 77 HE2 0.00 0.06 -0.05 -0.04 7.38 7.35 1avrA1 PHE 77 HZ -0.00 0.09 -0.00 -0.04 7.32 7.36 1avrA1 GLU 78 H 0.06 0.24 -0.64 -0.55 8.60 7.71 1avrA1 GLU 78 HA -0.19 0.07 0.13 -0.75 4.29 3.55 1avrA1 GLU 78 HB2 -0.02 -0.01 -0.41 -0.04 2.09 1.62 1avrA1 GLU 78 HB3 -0.02 0.06 -0.21 -0.04 1.99 1.78 1avrA1 GLU 78 HG2 -0.05 -0.02 -0.47 -0.04 2.34 1.76 1avrA1 GLU 78 HG3 -0.06 -0.02 -0.12 -0.04 2.34 2.09 1avrA1 LYS 79 H -0.04 0.25 -0.42 -0.55 8.42 7.65 1avrA1 LYS 79 HA -0.03 0.05 0.13 -0.75 4.32 3.72 1avrA1 LYS 79 HB2 -0.02 0.06 0.10 -0.04 1.87 1.96 1avrA1 LYS 79 HB3 0.01 -0.01 0.00 -0.04 1.79 1.75 1avrA1 LYS 79 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.36 1avrA1 LYS 79 HG3 -0.05 0.16 0.02 -0.04 1.46 1.55 1avrA1 LYS 79 HD2 -0.09 -0.11 -0.06 -0.04 1.69 1.39 1avrA1 LYS 79 HD3 -0.07 0.00 -0.05 -0.04 1.68 1.53 1avrA1 LYS 79 HE2 -0.06 0.05 -0.05 -0.04 2.99 2.89 1avrA1 LYS 79 HE3 -0.05 -0.03 -0.13 -0.04 2.99 2.74 1avrA1 LEU 80 H 0.01 0.54 -0.19 -0.55 8.37 8.19 1avrA1 LEU 80 HA 0.05 0.03 0.39 -0.75 4.35 4.06 1avrA1 LEU 80 HB2 0.30 -0.02 0.04 -0.04 1.64 1.92 1avrA1 LEU 80 HB3 0.12 0.05 0.12 -0.04 1.64 1.89 1avrA1 LEU 80 HG -0.00 0.03 -0.28 -0.04 1.64 1.35 1avrA1 LEU 80 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1avrA1 LEU 80 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 1avrA1 ILE 81 H -0.23 0.58 -0.13 -0.55 8.25 7.92 1avrA1 ILE 81 HA -0.19 0.04 0.27 -0.75 4.18 3.54 1avrA1 ILE 81 HB -0.35 0.08 0.04 -0.04 1.89 1.61 1avrA1 ILE 81 HG12 -1.07 0.09 -0.03 -0.04 1.49 0.44 1avrA1 ILE 81 HG13 -0.77 -0.05 -0.11 -0.04 1.21 0.24 1avrA1 ILE 81 HG23 -0.20 -0.01 -0.21 -0.04 0.93 0.47 1avrA1 ILE 81 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 1avrA1 VAL 82 H -0.12 0.63 -0.21 -0.55 8.24 7.99 1avrA1 VAL 82 HA -0.12 -0.00 0.29 -0.75 4.13 3.55 1avrA1 VAL 82 HB -0.06 0.09 0.09 -0.04 2.12 2.20 1avrA1 VAL 82 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1avrA1 VAL 82 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.80 1avrA1 ALA 83 H -0.08 0.45 -0.28 -0.55 8.40 7.95 1avrA1 ALA 83 HA -0.17 -0.02 0.29 -0.75 4.34 3.68 1avrA1 ALA 83 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1avrA1 LEU 84 H -0.15 0.52 -0.17 -0.55 8.37 8.02 1avrA1 LEU 84 HA -0.20 0.00 0.41 -0.75 4.35 3.81 1avrA1 LEU 84 HB2 -0.13 0.10 -0.00 -0.04 1.64 1.57 1avrA1 LEU 84 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.41 1avrA1 LEU 84 HG -0.10 0.18 -0.01 -0.04 1.64 1.67 1avrA1 LEU 84 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.61 1avrA1 LEU 84 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1avrA1 MET 85 H -0.16 0.34 -0.62 -0.55 8.47 7.49 1avrA1 MET 85 HA -0.10 0.03 0.42 -0.75 4.52 4.11 1avrA1 MET 85 HB2 -0.12 0.12 0.09 -0.04 2.15 2.20 1avrA1 MET 85 HB3 -0.10 -0.15 0.01 -0.04 2.03 1.75 1avrA1 MET 85 HG2 -0.13 0.26 -0.10 -0.04 2.63 2.62 1avrA1 MET 85 HG3 -0.12 -0.13 -0.11 -0.04 2.56 2.16 1avrA1 MET 85 HE3 -0.08 -0.01 -0.07 -0.04 2.10 1.90 1avrA1 LYS 86 H -0.18 0.32 -0.17 -0.55 8.42 7.83 1avrA1 LYS 86 HA -0.11 -0.01 0.33 -0.75 4.32 3.78 1avrA1 LYS 86 HB2 -0.25 0.30 0.12 -0.04 1.87 1.99 1avrA1 LYS 86 HB3 -0.03 -0.07 -0.26 -0.04 1.79 1.39 1avrA1 LYS 86 HG2 -0.25 0.01 -0.03 -0.04 1.46 1.15 1avrA1 LYS 86 HG3 -0.25 -0.05 -0.05 -0.04 1.46 1.07 1avrA1 LYS 86 HD2 -0.03 -0.06 -0.21 -0.04 1.69 1.35 1avrA1 LYS 86 HD3 -0.08 0.05 -0.03 -0.04 1.68 1.57 1avrA1 LYS 86 HE2 -0.24 -0.01 -0.06 -0.04 2.99 2.64 1avrA1 LYS 86 HE3 -0.81 -0.02 -0.07 -0.04 2.99 2.05 1avrA1 PRO 87 HA -0.03 0.02 0.39 -0.51 4.44 4.31 1avrA1 PRO 87 HB2 0.00 -0.10 0.09 -0.04 2.28 2.23 1avrA1 PRO 87 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1avrA1 PRO 87 HG2 -0.02 0.04 0.08 -0.04 2.03 2.08 1avrA1 PRO 87 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1avrA1 PRO 87 HD2 -0.04 0.05 0.15 -0.04 3.68 3.79 1avrA1 PRO 87 HD3 -0.05 0.29 0.23 -0.04 3.65 4.07 1avrA1 SER 88 H -0.02 0.15 0.19 -0.55 8.46 8.24 1avrA1 SER 88 HA 0.04 0.19 0.51 -0.75 4.49 4.47 1avrA1 SER 88 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 1avrA1 SER 88 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 1avrA1 ARG 89 H 0.03 0.07 -0.29 -0.55 8.46 7.72 1avrA1 ARG 89 HA 0.05 0.11 0.32 -0.75 4.34 4.07 1avrA1 ARG 89 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 1avrA1 ARG 89 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1avrA1 ARG 89 HG2 0.01 -0.09 -0.08 -0.04 1.67 1.48 1avrA1 ARG 89 HG3 0.02 0.07 -0.35 -0.04 1.67 1.36 1avrA1 ARG 89 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1avrA1 ARG 89 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1avrA1 LEU 90 H 0.07 0.52 -0.49 -0.55 8.37 7.92 1avrA1 LEU 90 HA 0.07 0.14 0.75 -0.75 4.35 4.56 1avrA1 LEU 90 HB2 0.05 0.22 -0.11 -0.04 1.64 1.76 1avrA1 LEU 90 HB3 0.07 -0.04 -0.11 -0.04 1.64 1.52 1avrA1 LEU 90 HG 0.01 -0.13 -0.14 -0.04 1.64 1.34 1avrA1 LEU 90 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.87 1avrA1 LEU 90 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.77 1avrA1 TYR 91 H 0.18 0.28 -0.14 -0.55 8.29 8.06 1avrA1 TYR 91 HA 0.05 0.05 0.42 -0.75 4.56 4.32 1avrA1 TYR 91 HB2 -0.01 0.16 -0.00 -0.04 3.06 3.16 1avrA1 TYR 91 HB3 0.03 0.03 0.14 -0.04 2.98 3.13 1avrA1 TYR 91 HD2 -0.04 -0.02 -0.03 -0.04 7.15 7.03 1avrA1 TYR 91 HE2 0.03 0.05 -0.01 -0.04 6.85 6.88 1avrA1 ASP 92 H 0.12 0.23 -0.12 -0.55 8.40 8.08 1avrA1 ASP 92 HA -0.12 0.07 0.30 -0.75 4.63 4.12 1avrA1 ASP 92 HB2 0.07 0.01 0.04 -0.04 2.71 2.78 1avrA1 ASP 92 HB3 0.04 0.02 -0.04 -0.04 2.70 2.68 1avrA1 ALA 93 H 0.13 0.12 -0.43 -0.55 8.40 7.68 1avrA1 ALA 93 HA 0.28 0.02 0.27 -0.75 4.34 4.16 1avrA1 ALA 93 HB3 0.27 0.06 0.05 -0.04 1.41 1.74 1avrA1 TYR 94 H 0.29 0.65 -0.08 -0.55 8.29 8.59 1avrA1 TYR 94 HA 0.26 0.01 0.37 -0.75 4.56 4.45 1avrA1 TYR 94 HB2 0.14 0.02 0.07 -0.04 3.06 3.25 1avrA1 TYR 94 HB3 -0.01 0.20 0.20 -0.04 2.98 3.33 1avrA1 TYR 94 HD2 -0.00 0.02 -0.09 -0.04 7.15 7.04 1avrA1 TYR 94 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.64 1avrA1 GLU 95 H 0.03 0.54 -0.20 -0.55 8.60 8.43 1avrA1 GLU 95 HA -0.12 0.01 0.40 -0.75 4.29 3.82 1avrA1 GLU 95 HB2 -0.31 0.04 0.06 -0.04 2.09 1.84 1avrA1 GLU 95 HB3 -0.19 0.16 0.13 -0.04 1.99 2.05 1avrA1 GLU 95 HG2 -0.23 -0.01 -0.03 -0.04 2.34 2.03 1avrA1 GLU 95 HG3 -0.10 -0.03 -0.06 -0.04 2.34 2.10 1avrA1 LEU 96 H 0.06 0.46 -0.22 -0.55 8.37 8.13 1avrA1 LEU 96 HA 0.02 -0.02 0.22 -0.75 4.35 3.82 1avrA1 LEU 96 HB2 0.18 0.12 0.09 -0.04 1.64 1.99 1avrA1 LEU 96 HB3 0.05 -0.05 -0.15 -0.04 1.64 1.45 1avrA1 LEU 96 HG 0.03 0.10 -0.05 -0.04 1.64 1.68 1avrA1 LEU 96 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1avrA1 LEU 96 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1avrA1 LYS 97 H 0.11 0.58 -0.15 -0.55 8.42 8.40 1avrA1 LYS 97 HA 0.03 -0.00 0.39 -0.75 4.32 3.98 1avrA1 LYS 97 HB2 -0.72 -0.00 0.09 -0.04 1.87 1.20 1avrA1 LYS 97 HB3 -0.28 0.17 0.22 -0.04 1.79 1.86 1avrA1 LYS 97 HG2 -1.52 -0.00 -0.00 -0.04 1.46 -0.11 1avrA1 LYS 97 HG3 -0.55 0.00 -0.12 -0.04 1.46 0.75 1avrA1 LYS 97 HD2 -0.27 -0.05 0.12 -0.04 1.69 1.45 1avrA1 LYS 97 HD3 -0.81 -0.01 0.01 -0.04 1.68 0.84 1avrA1 LYS 97 HE2 -0.42 0.04 0.01 -0.04 2.99 2.58 1avrA1 LYS 97 HE3 -0.31 -0.03 -0.00 -0.04 2.99 2.60 1avrA1 HIS 98 H 0.07 0.48 -0.21 -0.55 8.41 8.21 1avrA1 HIS 98 HA -0.17 0.06 0.32 -0.75 4.63 4.08 1avrA1 HIS 98 HB2 -0.22 0.07 0.07 -0.04 3.26 3.14 1avrA1 HIS 98 HB3 -0.12 -0.06 -0.01 -0.04 3.20 2.97 1avrA1 HIS 98 HD2 -0.16 -0.03 -0.03 -0.04 6.97 6.70 1avrA1 HIS 98 HE1 -0.27 -0.02 -0.04 -0.04 7.75 7.37 1avrA1 ALA 99 H 0.02 0.34 -0.31 -0.55 8.40 7.90 1avrA1 ALA 99 HA 0.03 0.04 0.72 -0.75 4.34 4.38 1avrA1 ALA 99 HB3 0.02 0.04 0.12 -0.04 1.41 1.56 1avrA1 LEU 100 H -0.03 0.24 -0.29 -0.55 8.37 7.75 1avrA1 LEU 100 HA -0.01 0.08 0.73 -0.75 4.35 4.41 1avrA1 LEU 100 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 1avrA1 LEU 100 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.44 1avrA1 LEU 100 HG -0.00 -0.06 -0.21 -0.04 1.64 1.33 1avrA1 LEU 100 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1avrA1 LEU 100 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1avrA1 LYS 101 H -0.11 0.42 0.14 -0.55 8.42 8.31 1avrA1 LYS 101 HA -0.08 -0.01 0.52 -0.75 4.32 4.00 1avrA1 LYS 101 HB2 -0.21 0.05 0.13 -0.04 1.87 1.79 1avrA1 LYS 101 HB3 -0.29 -0.03 0.06 -0.04 1.79 1.49 1avrA1 LYS 101 HG2 -0.12 -0.03 0.00 -0.04 1.46 1.27 1avrA1 LYS 101 HG3 -0.14 -0.03 0.03 -0.04 1.46 1.29 1avrA1 LYS 101 HD2 -0.26 -0.01 -0.05 -0.04 1.69 1.33 1avrA1 LYS 101 HD3 -0.25 -0.00 -0.10 -0.04 1.68 1.29 1avrA1 LYS 101 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1avrA1 LYS 101 HE3 -0.10 0.00 -0.02 -0.04 2.99 2.84 1avrA1 GLY 102 H -0.06 0.02 0.19 -0.55 8.43 8.03 1avrA1 GLY 102 HA2 -0.05 -0.10 0.35 -0.51 4.01 3.70 1avrA1 GLY 102 HA3 -0.06 0.17 0.59 -0.51 4.01 4.21 1avrA1 ALA 103 H -0.03 0.02 0.13 -0.55 8.40 7.97 1avrA1 ALA 103 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1avrA1 ALA 103 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1avrA1 GLY 104 H -0.01 0.02 0.20 -0.55 8.43 8.10 1avrA1 GLY 104 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 1avrA1 GLY 104 HA3 -0.00 -0.02 0.47 -0.51 4.01 3.94 1avrA1 THR 105 H 0.01 0.11 0.25 -0.55 8.28 8.10 1avrA1 THR 105 HA 0.01 0.47 0.85 -0.75 4.39 4.97 1avrA1 THR 105 HB 0.04 -0.22 -0.02 -0.04 4.32 4.08 1avrA1 THR 105 HG23 0.05 -0.02 -0.22 -0.04 1.22 0.99 1avrA1 ASN 106 H 0.02 0.95 0.20 -0.55 8.53 9.16 1avrA1 ASN 106 HA 0.02 0.11 0.93 -0.75 4.76 5.07 1avrA1 ASN 106 HB2 0.04 0.18 0.14 -0.04 2.88 3.20 1avrA1 ASN 106 HB3 0.04 -0.05 0.33 -0.04 2.79 3.07 1avrA1 ASN 106 HD21 0.09 -0.04 0.01 -0.04 7.03 7.05 1avrA1 ASN 106 HD22 0.11 0.12 0.02 -0.04 7.74 7.96 1avrA1 GLU 107 H 0.02 0.35 -0.01 -0.55 8.60 8.41 1avrA1 GLU 107 HA 0.13 0.12 0.43 -0.75 4.29 4.21 1avrA1 GLU 107 HB2 -0.05 0.01 0.03 -0.04 2.09 2.05 1avrA1 GLU 107 HB3 -0.05 -0.02 -0.05 -0.04 1.99 1.84 1avrA1 GLU 107 HG2 -0.11 -0.07 0.03 -0.04 2.34 2.14 1avrA1 GLU 107 HG3 0.16 0.07 -0.01 -0.04 2.34 2.53 1avrA1 LYS 108 H 0.02 0.12 -0.23 -0.55 8.42 7.78 1avrA1 LYS 108 HA 0.02 0.11 0.38 -0.75 4.32 4.08 1avrA1 LYS 108 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 1avrA1 LYS 108 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 1avrA1 LYS 108 HG2 0.01 0.00 -0.42 -0.04 1.46 1.02 1avrA1 LYS 108 HG3 0.01 0.04 -0.02 -0.04 1.46 1.46 1avrA1 LYS 108 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 1avrA1 LYS 108 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 1avrA1 LYS 108 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1avrA1 LYS 108 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1avrA1 VAL 109 H 0.02 0.23 -0.28 -0.55 8.24 7.66 1avrA1 VAL 109 HA -0.00 0.07 0.42 -0.75 4.13 3.86 1avrA1 VAL 109 HB 0.01 0.16 0.09 -0.04 2.12 2.34 1avrA1 VAL 109 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.73 1avrA1 VAL 109 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.84 1avrA1 LEU 110 H 0.05 0.27 -0.20 -0.55 8.37 7.95 1avrA1 LEU 110 HA 0.01 0.05 0.24 -0.75 4.35 3.90 1avrA1 LEU 110 HB2 0.14 0.05 0.11 -0.04 1.64 1.89 1avrA1 LEU 110 HB3 0.00 -0.01 -0.12 -0.04 1.64 1.47 1avrA1 LEU 110 HG 0.05 0.12 -0.03 -0.04 1.64 1.74 1avrA1 LEU 110 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.81 1avrA1 LEU 110 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1avrA1 THR 111 H 0.11 0.62 -0.14 -0.55 8.28 8.32 1avrA1 THR 111 HA 0.07 0.01 0.36 -0.75 4.39 4.08 1avrA1 THR 111 HB 0.08 0.10 0.03 -0.04 4.32 4.49 1avrA1 THR 111 HG23 0.05 -0.02 -0.27 -0.04 1.22 0.94 1avrA1 GLU 112 H 0.07 0.38 -0.37 -0.55 8.60 8.14 1avrA1 GLU 112 HA 0.25 0.05 0.30 -0.75 4.29 4.13 1avrA1 GLU 112 HB2 0.09 0.10 0.09 -0.04 2.09 2.33 1avrA1 GLU 112 HB3 0.05 0.02 0.12 -0.04 1.99 2.15 1avrA1 GLU 112 HG2 0.12 -0.01 -0.31 -0.04 2.34 2.10 1avrA1 GLU 112 HG3 0.12 -0.01 -0.06 -0.04 2.34 2.34 1avrA1 ILE 113 H 0.04 0.55 -0.11 -0.55 8.25 8.18 1avrA1 ILE 113 HA 0.06 0.03 0.39 -0.75 4.18 3.91 1avrA1 ILE 113 HB 0.01 0.11 0.05 -0.04 1.89 2.02 1avrA1 ILE 113 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.37 1avrA1 ILE 113 HG13 0.01 0.06 0.01 -0.04 1.21 1.25 1avrA1 ILE 113 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1avrA1 ILE 113 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 1avrA1 ILE 114 H 0.02 0.48 -0.23 -0.55 8.25 7.96 1avrA1 ILE 114 HA -0.00 0.05 0.31 -0.75 4.18 3.78 1avrA1 ILE 114 HB -0.02 0.11 0.09 -0.04 1.89 2.02 1avrA1 ILE 114 HG12 -0.04 -0.03 -0.08 -0.04 1.49 1.31 1avrA1 ILE 114 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.07 1avrA1 ILE 114 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1avrA1 ILE 114 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.67 1avrA1 ALA 115 H -0.00 0.44 -0.31 -0.55 8.40 7.98 1avrA1 ALA 115 HA -0.05 0.09 0.39 -0.75 4.34 4.02 1avrA1 ALA 115 HB3 -0.15 -0.02 -0.12 -0.04 1.41 1.09 1avrA1 SER 116 H 0.03 0.34 -0.27 -0.55 8.46 8.01 1avrA1 SER 116 HA -0.00 0.20 0.86 -0.75 4.49 4.79 1avrA1 SER 116 HB2 0.20 -0.13 0.14 -0.04 3.95 4.12 1avrA1 SER 116 HB3 0.26 -0.03 0.04 -0.04 3.93 4.16 1avrA1 ARG 117 H 0.03 0.34 -0.28 -0.55 8.46 7.99 1avrA1 ARG 117 HA 0.05 0.04 0.81 -0.75 4.34 4.48 1avrA1 ARG 117 HB2 0.03 0.26 0.09 -0.04 1.90 2.23 1avrA1 ARG 117 HB3 0.03 -0.08 -0.11 -0.04 1.80 1.60 1avrA1 ARG 117 HG2 0.04 -0.06 -0.06 -0.04 1.67 1.55 1avrA1 ARG 117 HG3 0.04 -0.11 0.00 -0.04 1.67 1.57 1avrA1 ARG 117 HD2 0.06 0.05 -0.26 -0.04 3.22 3.04 1avrA1 ARG 117 HD3 0.06 0.18 -0.05 -0.04 3.22 3.36 1avrA1 THR 118 H 0.03 0.01 0.18 -0.55 8.28 7.95 1avrA1 THR 118 HA 0.02 0.25 0.38 -0.75 4.39 4.28 1avrA1 THR 118 HB 0.02 0.05 0.19 -0.04 4.32 4.54 1avrA1 THR 118 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 1avrA1 PRO 119 HA 0.01 0.16 0.46 -0.51 4.44 4.56 1avrA1 PRO 119 HB2 0.01 -0.01 0.11 -0.04 2.28 2.36 1avrA1 PRO 119 HB3 0.01 0.21 0.17 -0.04 2.02 2.37 1avrA1 PRO 119 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1avrA1 PRO 119 HG3 0.01 0.12 0.09 -0.04 2.03 2.20 1avrA1 PRO 119 HD2 0.01 0.04 0.25 -0.04 3.68 3.95 1avrA1 PRO 119 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 1avrA1 GLU 120 H 0.02 0.10 -0.19 -0.55 8.60 7.98 1avrA1 GLU 120 HA 0.01 0.12 0.44 -0.75 4.29 4.11 1avrA1 GLU 120 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1avrA1 GLU 120 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 1avrA1 GLU 120 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.17 1avrA1 GLU 120 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 1avrA1 GLU 121 H 0.02 0.08 -0.19 -0.55 8.60 7.98 1avrA1 GLU 121 HA 0.03 0.04 0.40 -0.75 4.29 4.00 1avrA1 GLU 121 HB2 0.03 0.19 0.16 -0.04 2.09 2.43 1avrA1 GLU 121 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 1avrA1 GLU 121 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 1avrA1 GLU 121 HG3 0.03 -0.07 0.09 -0.04 2.34 2.35 1avrA1 LEU 122 H 0.02 0.59 -0.22 -0.55 8.37 8.21 1avrA1 LEU 122 HA 0.01 -0.04 0.20 -0.75 4.35 3.77 1avrA1 LEU 122 HB2 0.01 0.10 0.13 -0.04 1.64 1.83 1avrA1 LEU 122 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.56 1avrA1 LEU 122 HG 0.01 0.08 -0.19 -0.04 1.64 1.49 1avrA1 LEU 122 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.90 1avrA1 LEU 122 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 1avrA1 ARG 123 H 0.01 0.51 -0.14 -0.55 8.46 8.29 1avrA1 ARG 123 HA 0.01 0.07 0.54 -0.75 4.34 4.20 1avrA1 ARG 123 HB2 0.01 0.05 0.18 -0.04 1.90 2.10 1avrA1 ARG 123 HB3 0.01 -0.08 0.07 -0.04 1.80 1.77 1avrA1 ARG 123 HG2 0.01 -0.00 0.08 -0.04 1.67 1.71 1avrA1 ARG 123 HG3 0.01 0.36 0.18 -0.04 1.67 2.17 1avrA1 ARG 123 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 1avrA1 ARG 123 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 1avrA1 ALA 124 H 0.02 0.45 -0.23 -0.55 8.40 8.10 1avrA1 ALA 124 HA 0.03 0.03 0.52 -0.75 4.34 4.16 1avrA1 ALA 124 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1avrA1 ILE 125 H 0.04 0.59 0.02 -0.55 8.25 8.35 1avrA1 ILE 125 HA 0.08 0.04 0.58 -0.75 4.18 4.12 1avrA1 ILE 125 HB 0.03 0.14 0.10 -0.04 1.89 2.12 1avrA1 ILE 125 HG12 0.07 -0.14 -0.02 -0.04 1.49 1.36 1avrA1 ILE 125 HG13 0.05 0.14 0.02 -0.04 1.21 1.38 1avrA1 ILE 125 HG23 0.07 -0.03 -0.23 -0.04 0.93 0.70 1avrA1 ILE 125 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 1avrA1 LYS 126 H 0.03 0.66 -0.17 -0.55 8.42 8.38 1avrA1 LYS 126 HA 0.02 -0.07 0.39 -0.75 4.32 3.90 1avrA1 LYS 126 HB2 0.01 0.19 0.19 -0.04 1.87 2.22 1avrA1 LYS 126 HB3 0.01 -0.12 0.06 -0.04 1.79 1.70 1avrA1 LYS 126 HG2 -0.05 -0.18 0.05 -0.04 1.46 1.25 1avrA1 LYS 126 HG3 -0.01 0.35 0.11 -0.04 1.46 1.87 1avrA1 LYS 126 HD2 -0.02 -0.20 0.04 -0.04 1.69 1.46 1avrA1 LYS 126 HD3 -0.03 0.12 0.05 -0.04 1.68 1.78 1avrA1 LYS 126 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 1avrA1 LYS 126 HE3 0.00 -0.08 0.05 -0.04 2.99 2.93 1avrA1 GLN 127 H 0.04 0.37 -0.32 -0.55 8.47 8.02 1avrA1 GLN 127 HA 0.05 0.03 0.38 -0.75 4.36 4.06 1avrA1 GLN 127 HB2 0.03 0.26 0.23 -0.04 2.15 2.62 1avrA1 GLN 127 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1avrA1 GLN 127 HG2 0.02 -0.05 0.08 -0.04 2.40 2.41 1avrA1 GLN 127 HG3 0.02 -0.00 0.05 -0.04 2.39 2.42 1avrA1 GLN 127 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1avrA1 GLN 127 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1avrA1 VAL 128 H 0.06 0.52 -0.08 -0.55 8.24 8.18 1avrA1 VAL 128 HA 0.01 0.03 0.51 -0.75 4.13 3.92 1avrA1 VAL 128 HB 0.07 0.07 0.26 -0.04 2.12 2.48 1avrA1 VAL 128 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1avrA1 VAL 128 HG23 0.03 0.04 0.10 -0.04 0.95 1.08 1avrA1 TYR 129 H 0.20 0.59 -0.20 -0.55 8.29 8.33 1avrA1 TYR 129 HA 0.10 -0.00 0.36 -0.75 4.56 4.26 1avrA1 TYR 129 HB2 0.11 0.09 0.12 -0.04 3.06 3.34 1avrA1 TYR 129 HB3 0.08 0.03 0.16 -0.04 2.98 3.21 1avrA1 TYR 129 HD2 0.15 0.11 -0.21 -0.04 7.15 7.16 1avrA1 TYR 129 HE2 0.02 -0.01 -0.31 -0.04 6.85 6.50 1avrA1 GLU 130 H 0.19 0.47 -0.11 -0.55 8.60 8.61 1avrA1 GLU 130 HA 0.17 0.35 0.31 -0.75 4.29 4.37 1avrA1 GLU 130 HB2 0.08 0.14 0.20 -0.04 2.09 2.47 1avrA1 GLU 130 HB3 0.06 -0.00 -0.11 -0.04 1.99 1.89 1avrA1 GLU 130 HG2 0.13 -0.09 0.06 -0.04 2.34 2.40 1avrA1 GLU 130 HG3 0.06 -0.02 0.03 -0.04 2.34 2.38 1avrA1 GLU 131 H 0.02 0.47 -0.16 -0.55 8.60 8.39 1avrA1 GLU 131 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 1avrA1 GLU 131 HB2 -0.03 0.12 0.21 -0.04 2.09 2.35 1avrA1 GLU 131 HB3 -0.05 -0.05 -0.10 -0.04 1.99 1.75 1avrA1 GLU 131 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.28 1avrA1 GLU 131 HG3 0.01 0.16 0.10 -0.04 2.34 2.56 1avrA1 GLU 132 H -0.19 0.59 -0.13 -0.55 8.60 8.33 1avrA1 GLU 132 HA -0.22 0.03 0.51 -0.75 4.29 3.86 1avrA1 GLU 132 HB2 -0.99 0.05 0.06 -0.04 2.09 1.16 1avrA1 GLU 132 HB3 -1.07 -0.06 -0.15 -0.04 1.99 0.68 1avrA1 GLU 132 HG2 -0.21 0.06 0.04 -0.04 2.34 2.18 1avrA1 GLU 132 HG3 -0.31 -0.08 -0.03 -0.04 2.34 1.89 1avrA1 TYR 133 H -0.21 0.70 -0.02 -0.55 8.29 8.21 1avrA1 TYR 133 HA -0.11 0.18 0.80 -0.75 4.56 4.68 1avrA1 TYR 133 HB2 -0.60 0.14 0.11 -0.04 3.06 2.67 1avrA1 TYR 133 HB3 -0.30 -0.08 0.13 -0.04 2.98 2.70 1avrA1 TYR 133 HD2 -0.71 0.03 -0.02 -0.04 7.15 6.41 1avrA1 TYR 133 HE2 -0.02 -0.04 -0.21 -0.04 6.85 6.54 1avrA1 GLY 134 H 0.00 0.49 -0.14 -0.55 8.43 8.23 1avrA1 GLY 134 HA2 0.03 0.03 0.35 -0.51 4.01 3.90 1avrA1 GLY 134 HA3 0.04 0.07 0.55 -0.51 4.01 4.16 1avrA1 SER 135 H 0.11 0.10 -0.71 -0.55 8.46 7.42 1avrA1 SER 135 HA 0.09 0.20 0.84 -0.75 4.49 4.86 1avrA1 SER 135 HB2 0.11 -0.09 0.09 -0.04 3.95 4.03 1avrA1 SER 135 HB3 0.07 0.04 -0.04 -0.04 3.93 3.97 1avrA1 SER 136 H 0.09 0.13 0.12 -0.55 8.46 8.25 1avrA1 SER 136 HA 0.11 0.17 0.66 -0.75 4.49 4.68 1avrA1 SER 136 HB2 0.04 0.16 0.10 -0.04 3.95 4.20 1avrA1 SER 136 HB3 0.03 -0.06 0.14 -0.04 3.93 4.00 1avrA1 LEU 137 H -0.08 0.25 0.13 -0.55 8.37 8.12 1avrA1 LEU 137 HA -0.79 0.14 0.32 -0.75 4.35 3.26 1avrA1 LEU 137 HB2 -0.68 0.07 0.07 -0.04 1.64 1.05 1avrA1 LEU 137 HB3 -0.24 -0.00 0.10 -0.04 1.64 1.46 1avrA1 LEU 137 HG -0.27 -0.01 -0.24 -0.04 1.64 1.08 1avrA1 LEU 137 HD13 -0.62 0.00 -0.08 -0.04 0.93 0.19 1avrA1 LEU 137 HD23 -0.16 0.02 -0.11 -0.04 0.89 0.60 1avrA1 GLU 138 H -0.09 0.09 -0.14 -0.55 8.60 7.91 1avrA1 GLU 138 HA -0.09 0.12 0.26 -0.75 4.29 3.82 1avrA1 GLU 138 HB2 -0.05 0.08 0.06 -0.04 2.09 2.14 1avrA1 GLU 138 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.93 1avrA1 GLU 138 HG2 -0.04 -0.03 -0.11 -0.04 2.34 2.12 1avrA1 GLU 138 HG3 -0.05 0.04 0.00 -0.04 2.34 2.29 1avrA1 ASP 139 H -0.02 0.04 -0.28 -0.55 8.40 7.59 1avrA1 ASP 139 HA -0.02 0.06 0.33 -0.75 4.63 4.25 1avrA1 ASP 139 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1avrA1 ASP 139 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 1avrA1 ASP 140 H -0.01 0.47 -0.23 -0.55 8.40 8.08 1avrA1 ASP 140 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1avrA1 ASP 140 HB2 -0.01 0.06 0.04 -0.04 2.71 2.75 1avrA1 ASP 140 HB3 0.04 0.03 -0.08 -0.04 2.70 2.65 1avrA1 VAL 141 H -0.08 0.53 -0.23 -0.55 8.24 7.91 1avrA1 VAL 141 HA -0.06 0.07 0.44 -0.75 4.13 3.83 1avrA1 VAL 141 HB -0.10 0.07 0.08 -0.04 2.12 2.13 1avrA1 VAL 141 HG13 -0.12 -0.02 -0.21 -0.04 0.97 0.58 1avrA1 VAL 141 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.72 1avrA1 VAL 142 H -0.05 0.59 -0.06 -0.55 8.24 8.17 1avrA1 VAL 142 HA -0.05 -0.01 0.32 -0.75 4.13 3.64 1avrA1 VAL 142 HB -0.03 0.08 0.17 -0.04 2.12 2.30 1avrA1 VAL 142 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1avrA1 VAL 142 HG23 -0.04 0.00 -0.01 -0.04 0.95 0.86 1avrA1 GLY 143 H -0.02 0.41 -0.40 -0.55 8.43 7.87 1avrA1 GLY 143 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 1avrA1 GLY 143 HA3 -0.01 0.02 0.23 -0.51 4.01 3.75 1avrA1 ASP 144 H -0.02 0.34 -0.46 -0.55 8.40 7.72 1avrA1 ASP 144 HA 0.00 0.18 0.96 -0.75 4.63 5.02 1avrA1 ASP 144 HB2 -0.01 0.14 0.08 -0.04 2.71 2.87 1avrA1 ASP 144 HB3 0.01 -0.16 -0.17 -0.04 2.70 2.34 1avrA1 THR 145 H -0.01 0.42 -0.02 -0.55 8.28 8.12 1avrA1 THR 145 HA 0.08 0.14 0.95 -0.75 4.39 4.81 1avrA1 THR 145 HB 0.06 -0.18 -0.05 -0.04 4.32 4.11 1avrA1 THR 145 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 1avrA1 SER 146 H 0.11 0.14 0.15 -0.55 8.46 8.32 1avrA1 SER 146 HA -0.01 0.28 0.92 -0.75 4.49 4.92 1avrA1 SER 146 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 1avrA1 SER 146 HB3 0.01 0.17 -0.19 -0.04 3.93 3.87 1avrA1 GLY 147 H -0.05 0.23 0.16 -0.55 8.43 8.22 1avrA1 GLY 147 HA2 -0.15 0.13 0.38 -0.51 4.01 3.86 1avrA1 GLY 147 HA3 -0.01 0.05 0.54 -0.51 4.01 4.08 1avrA1 TYR 148 H 0.09 0.20 0.20 -0.55 8.29 8.23 1avrA1 TYR 148 HA 0.02 0.12 0.35 -0.75 4.56 4.30 1avrA1 TYR 148 HB2 0.08 0.03 0.13 -0.04 3.06 3.26 1avrA1 TYR 148 HB3 0.06 0.07 0.03 -0.04 2.98 3.10 1avrA1 TYR 148 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 1avrA1 TYR 148 HE2 -0.02 0.06 -0.04 -0.04 6.85 6.81 1avrA1 TYR 149 H 0.23 0.12 -0.08 -0.55 8.29 8.02 1avrA1 TYR 149 HA 0.05 0.09 0.30 -0.75 4.56 4.24 1avrA1 TYR 149 HB2 0.04 -0.16 0.08 -0.04 3.06 2.97 1avrA1 TYR 149 HB3 0.02 0.23 0.13 -0.04 2.98 3.32 1avrA1 TYR 149 HD2 -0.00 -0.01 -0.10 -0.04 7.15 7.00 1avrA1 TYR 149 HE2 -0.01 0.06 -0.07 -0.04 6.85 6.79 1avrA1 GLN 150 H 0.04 0.22 -0.66 -0.55 8.47 7.52 1avrA1 GLN 150 HA -0.22 0.09 0.03 -0.75 4.36 3.51 1avrA1 GLN 150 HB2 -0.03 -0.05 -0.48 -0.04 2.15 1.54 1avrA1 GLN 150 HB3 -0.05 0.11 -0.15 -0.04 2.02 1.89 1avrA1 GLN 150 HG2 -0.07 -0.08 -0.34 -0.04 2.40 1.87 1avrA1 GLN 150 HG3 -0.07 0.10 -0.19 -0.04 2.39 2.19 1avrA1 GLN 150 HE21 -0.03 -0.09 0.11 -0.04 6.97 6.92 1avrA1 GLN 150 HE22 -0.03 0.58 0.21 -0.04 7.69 8.41 1avrA1 ARG 151 H -0.01 0.32 -0.25 -0.55 8.46 7.96 1avrA1 ARG 151 HA -0.02 0.05 0.31 -0.75 4.34 3.93 1avrA1 ARG 151 HB2 0.11 -0.02 0.07 -0.04 1.90 2.02 1avrA1 ARG 151 HB3 0.07 -0.00 -0.06 -0.04 1.80 1.77 1avrA1 ARG 151 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.57 1avrA1 ARG 151 HG3 -0.09 0.17 -0.00 -0.04 1.67 1.72 1avrA1 ARG 151 HD2 -0.21 -0.09 -0.13 -0.04 3.22 2.75 1avrA1 ARG 151 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 1avrA1 MET 152 H 0.04 0.60 -0.27 -0.55 8.47 8.29 1avrA1 MET 152 HA 0.05 0.02 0.40 -0.75 4.52 4.23 1avrA1 MET 152 HB2 0.11 -0.04 0.06 -0.04 2.15 2.25 1avrA1 MET 152 HB3 0.04 0.10 0.13 -0.04 2.03 2.26 1avrA1 MET 152 HG2 0.06 -0.05 -0.08 -0.04 2.63 2.51 1avrA1 MET 152 HG3 0.01 0.05 -0.20 -0.04 2.56 2.38 1avrA1 MET 152 HE3 -0.06 0.01 -0.15 -0.04 2.10 1.86 1avrA1 LEU 153 H -0.15 0.45 -0.21 -0.55 8.37 7.92 1avrA1 LEU 153 HA -0.10 0.06 0.27 -0.75 4.35 3.83 1avrA1 LEU 153 HB2 -0.23 0.10 0.02 -0.04 1.64 1.49 1avrA1 LEU 153 HB3 -0.17 -0.03 -0.13 -0.04 1.64 1.27 1avrA1 LEU 153 HG -0.60 0.15 -0.03 -0.04 1.64 1.11 1avrA1 LEU 153 HD13 -0.49 -0.03 -0.15 -0.04 0.93 0.22 1avrA1 LEU 153 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.57 1avrA1 VAL 154 H -0.07 0.45 -0.27 -0.55 8.24 7.79 1avrA1 VAL 154 HA -0.06 0.02 0.41 -0.75 4.13 3.75 1avrA1 VAL 154 HB -0.03 0.10 0.09 -0.04 2.12 2.24 1avrA1 VAL 154 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1avrA1 VAL 154 HG23 -0.06 0.09 -0.04 -0.04 0.95 0.89 1avrA1 VAL 155 H -0.01 0.53 -0.12 -0.55 8.24 8.09 1avrA1 VAL 155 HA -0.00 0.00 0.42 -0.75 4.13 3.79 1avrA1 VAL 155 HB 0.02 0.14 0.14 -0.04 2.12 2.38 1avrA1 VAL 155 HG13 0.03 0.02 -0.19 -0.04 0.97 0.80 1avrA1 VAL 155 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 1avrA1 LEU 156 H -0.01 0.49 -0.18 -0.55 8.37 8.11 1avrA1 LEU 156 HA 0.00 0.09 0.39 -0.75 4.35 4.07 1avrA1 LEU 156 HB2 -0.03 0.07 0.03 -0.04 1.64 1.67 1avrA1 LEU 156 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.64 1avrA1 LEU 156 HG 0.00 0.10 0.04 -0.04 1.64 1.73 1avrA1 LEU 156 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1avrA1 LEU 156 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 1avrA1 LEU 157 H -0.03 0.23 -0.60 -0.55 8.37 7.43 1avrA1 LEU 157 HA -0.03 0.04 0.41 -0.75 4.35 4.02 1avrA1 LEU 157 HB2 -0.05 0.16 0.22 -0.04 1.64 1.93 1avrA1 LEU 157 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.46 1avrA1 LEU 157 HG -0.07 -0.13 -0.02 -0.04 1.64 1.38 1avrA1 LEU 157 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 1avrA1 LEU 157 HD23 -0.09 -0.02 -0.18 -0.04 0.89 0.56 1avrA1 GLN 158 H -0.01 0.39 -0.39 -0.55 8.47 7.91 1avrA1 GLN 158 HA -0.01 0.01 0.46 -0.75 4.36 4.07 1avrA1 GLN 158 HB2 -0.00 0.11 0.10 -0.04 2.15 2.32 1avrA1 GLN 158 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 1avrA1 GLN 158 HG2 -0.01 0.28 0.13 -0.04 2.40 2.75 1avrA1 GLN 158 HG3 -0.01 -0.10 0.00 -0.04 2.39 2.25 1avrA1 GLN 158 HE21 -0.02 -0.13 -0.10 -0.04 6.97 6.68 1avrA1 GLN 158 HE22 -0.02 0.42 -0.02 -0.04 7.69 8.03 1avrA1 ALA 159 H -0.01 0.35 -0.44 -0.55 8.40 7.76 1avrA1 ALA 159 HA 0.00 0.08 0.35 -0.75 4.34 4.02 1avrA1 ALA 159 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1avrA1 ASN 160 H -0.00 0.14 -0.31 -0.55 8.53 7.81 1avrA1 ASN 160 HA -0.00 0.17 0.76 -0.75 4.76 4.93 1avrA1 ASN 160 HB2 -0.00 -0.02 0.05 -0.04 2.88 2.87 1avrA1 ASN 160 HB3 -0.00 -0.04 0.13 -0.04 2.79 2.83 1avrA1 ASN 160 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1avrA1 ASN 160 HD22 -0.00 -0.06 -0.02 -0.04 7.74 7.62 1avrA1 ARG 161 H 0.00 0.05 -0.17 -0.55 8.46 7.79 1avrA1 ARG 161 HA -0.01 0.24 0.83 -0.75 4.34 4.65 1avrA1 ARG 161 HB2 0.00 -0.15 -0.01 -0.04 1.90 1.70 1avrA1 ARG 161 HB3 -0.01 0.10 -0.09 -0.04 1.80 1.77 1avrA1 ARG 161 HG2 0.01 0.22 -0.10 -0.04 1.67 1.76 1avrA1 ARG 161 HG3 0.01 -0.12 -0.01 -0.04 1.67 1.50 1avrA1 ARG 161 HD2 0.01 -0.17 -0.01 -0.04 3.22 3.02 1avrA1 ARG 161 HD3 0.01 0.16 -0.05 -0.04 3.22 3.30 1avrA1 ASP 162 H -0.03 0.69 0.14 -0.55 8.40 8.66 1avrA1 ASP 162 HA -0.02 0.05 0.44 -0.75 4.63 4.34 1avrA1 ASP 162 HB2 -0.06 -0.21 0.05 -0.04 2.71 2.45 1avrA1 ASP 162 HB3 -0.04 0.03 0.03 -0.04 2.70 2.67 1avrA1 PRO 163 HA -0.00 0.09 0.48 -0.51 4.44 4.50 1avrA1 PRO 163 HB2 0.00 0.04 -0.10 -0.04 2.28 2.18 1avrA1 PRO 163 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1avrA1 PRO 163 HG2 -0.00 -0.07 0.04 -0.04 2.03 1.96 1avrA1 PRO 163 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1avrA1 PRO 163 HD2 -0.02 0.04 0.24 -0.04 3.68 3.91 1avrA1 PRO 163 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 1avrA1 ASP 164 H 0.00 0.20 0.14 -0.55 8.40 8.19 1avrA1 ASP 164 HA 0.01 -0.02 0.72 -0.75 4.63 4.58 1avrA1 ASP 164 HB2 0.01 0.08 0.26 -0.04 2.71 3.01 1avrA1 ASP 164 HB3 0.01 0.04 0.09 -0.04 2.70 2.79 1avrA1 ALA 165 H 0.01 0.13 -0.06 -0.55 8.40 7.95 1avrA1 ALA 165 HA 0.01 0.21 0.73 -0.75 4.34 4.54 1avrA1 ALA 165 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.31 1avrA1 GLY 166 H 0.01 0.20 0.11 -0.55 8.43 8.20 1avrA1 GLY 166 HA2 0.01 0.21 0.85 -0.51 4.01 4.57 1avrA1 GLY 166 HA3 0.01 0.04 0.22 -0.51 4.01 3.78 1avrA1 ILE 167 H 0.02 0.23 0.06 -0.55 8.25 8.01 1avrA1 ILE 167 HA 0.07 0.06 0.62 -0.75 4.18 4.18 1avrA1 ILE 167 HB -0.00 0.04 0.15 -0.04 1.89 2.04 1avrA1 ILE 167 HG12 0.02 -0.06 -0.19 -0.04 1.49 1.22 1avrA1 ILE 167 HG13 0.01 0.05 -0.12 -0.04 1.21 1.11 1avrA1 ILE 167 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1avrA1 ILE 167 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.73 1avrA1 ASP 168 H 0.11 0.24 0.07 -0.55 8.40 8.27 1avrA1 ASP 168 HA 0.03 0.19 0.76 -0.75 4.63 4.85 1avrA1 ASP 168 HB2 0.04 0.16 0.11 -0.04 2.71 2.98 1avrA1 ASP 168 HB3 0.09 0.01 0.27 -0.04 2.70 3.03 1avrA1 GLU 169 H 0.01 0.37 -0.07 -0.55 8.60 8.36 1avrA1 GLU 169 HA -0.04 0.06 0.37 -0.75 4.29 3.93 1avrA1 GLU 169 HB2 -0.02 0.07 0.04 -0.04 2.09 2.14 1avrA1 GLU 169 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1avrA1 GLU 169 HG2 -0.03 -0.02 0.12 -0.04 2.34 2.37 1avrA1 GLU 169 HG3 -0.04 0.01 0.06 -0.04 2.34 2.32 1avrA1 ALA 170 H 0.02 -0.01 -0.62 -0.55 8.40 7.24 1avrA1 ALA 170 HA 0.01 0.17 0.44 -0.75 4.34 4.20 1avrA1 ALA 170 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 1avrA1 GLN 171 H 0.05 0.14 -0.06 -0.55 8.47 8.05 1avrA1 GLN 171 HA 0.06 0.12 0.60 -0.75 4.36 4.39 1avrA1 GLN 171 HB2 0.07 -0.01 0.14 -0.04 2.15 2.31 1avrA1 GLN 171 HB3 0.23 0.06 0.06 -0.04 2.02 2.32 1avrA1 GLN 171 HG2 0.08 -0.04 0.10 -0.04 2.40 2.50 1avrA1 GLN 171 HG3 0.05 0.01 0.07 -0.04 2.39 2.48 1avrA1 GLN 171 HE21 -0.03 0.05 0.02 -0.04 6.97 6.97 1avrA1 GLN 171 HE22 0.03 -0.05 0.06 -0.04 7.69 7.70 1avrA1 VAL 172 H 0.02 0.32 -0.25 -0.55 8.24 7.78 1avrA1 VAL 172 HA -0.22 0.06 0.34 -0.75 4.13 3.55 1avrA1 VAL 172 HB -0.09 0.07 0.13 -0.04 2.12 2.18 1avrA1 VAL 172 HG13 -0.15 0.01 -0.18 -0.04 0.97 0.61 1avrA1 VAL 172 HG23 -0.40 0.04 -0.03 -0.04 0.95 0.52 1avrA1 GLU 173 H -0.00 0.26 -0.43 -0.55 8.60 7.88 1avrA1 GLU 173 HA -0.00 0.07 0.18 -0.75 4.29 3.78 1avrA1 GLU 173 HB2 -0.01 0.08 0.13 -0.04 2.09 2.26 1avrA1 GLU 173 HB3 0.00 0.08 0.18 -0.04 1.99 2.20 1avrA1 GLU 173 HG2 0.00 -0.01 -0.15 -0.04 2.34 2.14 1avrA1 GLU 173 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1avrA1 GLN 174 H 0.03 0.39 -0.13 -0.55 8.47 8.21 1avrA1 GLN 174 HA 0.04 0.06 0.44 -0.75 4.36 4.15 1avrA1 GLN 174 HB2 0.05 0.02 0.20 -0.04 2.15 2.38 1avrA1 GLN 174 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 1avrA1 GLN 174 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1avrA1 GLN 174 HG3 0.03 0.20 0.09 -0.04 2.39 2.66 1avrA1 GLN 174 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1avrA1 GLN 174 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1avrA1 ASP 175 H 0.08 0.69 -0.10 -0.55 8.40 8.52 1avrA1 ASP 175 HA 0.08 0.01 0.46 -0.75 4.63 4.43 1avrA1 ASP 175 HB2 0.14 0.10 0.16 -0.04 2.71 3.07 1avrA1 ASP 175 HB3 0.11 -0.04 -0.01 -0.04 2.70 2.72 1avrA1 ALA 176 H 0.07 0.57 -0.14 -0.55 8.40 8.35 1avrA1 ALA 176 HA 0.21 0.01 0.27 -0.75 4.34 4.07 1avrA1 ALA 176 HB3 0.08 0.02 0.09 -0.04 1.41 1.57 1avrA1 GLN 177 H 0.08 0.38 -0.43 -0.55 8.47 7.94 1avrA1 GLN 177 HA 0.12 0.06 0.44 -0.75 4.36 4.22 1avrA1 GLN 177 HB2 0.05 0.21 0.22 -0.04 2.15 2.59 1avrA1 GLN 177 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 1avrA1 GLN 177 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1avrA1 GLN 177 HG3 0.02 -0.02 0.01 -0.04 2.39 2.37 1avrA1 GLN 177 HE21 0.14 0.01 0.00 -0.04 6.97 7.07 1avrA1 GLN 177 HE22 -0.07 0.04 0.00 -0.04 7.69 7.62 1avrA1 ALA 178 H 0.10 0.49 -0.11 -0.55 8.40 8.34 1avrA1 ALA 178 HA 0.09 -0.01 0.36 -0.75 4.34 4.03 1avrA1 ALA 178 HB3 0.10 0.03 0.11 -0.04 1.41 1.62 1avrA1 LEU 179 H 0.20 0.48 -0.34 -0.55 8.37 8.17 1avrA1 LEU 179 HA 0.24 0.00 0.37 -0.75 4.35 4.21 1avrA1 LEU 179 HB2 0.40 0.12 0.05 -0.04 1.64 2.17 1avrA1 LEU 179 HB3 0.47 -0.03 -0.04 -0.04 1.64 2.00 1avrA1 LEU 179 HG 0.11 0.14 -0.03 -0.04 1.64 1.82 1avrA1 LEU 179 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.74 1avrA1 LEU 179 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 1avrA1 PHE 180 H 0.34 0.48 -0.13 -0.55 8.34 8.48 1avrA1 PHE 180 HA 0.00 0.03 0.48 -0.75 4.62 4.37 1avrA1 PHE 180 HB2 -0.15 0.08 0.17 -0.04 3.15 3.21 1avrA1 PHE 180 HB3 -0.04 0.14 0.25 -0.04 3.06 3.37 1avrA1 PHE 180 HD2 -0.24 -0.02 -0.01 -0.04 7.28 6.97 1avrA1 PHE 180 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.20 1avrA1 PHE 180 HZ -0.08 0.02 -0.01 -0.04 7.32 7.20 1avrA1 GLN 181 H 0.08 0.68 -0.08 -0.55 8.47 8.59 1avrA1 GLN 181 HA -0.34 0.04 0.33 -0.75 4.36 3.64 1avrA1 GLN 181 HB2 0.01 0.13 0.13 -0.04 2.15 2.38 1avrA1 GLN 181 HB3 -0.05 -0.05 -0.12 -0.04 2.02 1.75 1avrA1 GLN 181 HG2 -0.07 -0.02 0.01 -0.04 2.40 2.27 1avrA1 GLN 181 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1avrA1 GLN 181 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 1avrA1 GLN 181 HE22 0.06 0.10 -0.12 -0.04 7.69 7.68 1avrA1 ALA 182 H -0.11 0.45 -0.24 -0.55 8.40 7.95 1avrA1 ALA 182 HA -0.14 -0.01 0.30 -0.75 4.34 3.74 1avrA1 ALA 182 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1avrA1 GLY 183 H -0.64 0.57 -0.29 -0.55 8.43 7.52 1avrA1 GLY 183 HA2 -2.40 -0.00 0.36 -0.51 4.01 1.46 1avrA1 GLY 183 HA3 -0.80 0.13 0.34 -0.51 4.01 3.17 1avrA1 GLU 184 H -0.46 0.59 -0.02 -0.55 8.60 8.16 1avrA1 GLU 184 HA -0.21 0.05 0.45 -0.75 4.29 3.83 1avrA1 GLU 184 HB2 -0.39 0.11 0.05 -0.04 2.09 1.82 1avrA1 GLU 184 HB3 -0.25 -0.06 0.04 -0.04 1.99 1.68 1avrA1 GLU 184 HG2 -0.96 0.23 0.08 -0.04 2.34 1.64 1avrA1 GLU 184 HG3 -0.71 -0.05 0.00 -0.04 2.34 1.54 1avrA1 LEU 185 H -0.35 0.23 -0.75 -0.55 8.37 6.95 1avrA1 LEU 185 HA -0.12 0.14 0.68 -0.75 4.35 4.29 1avrA1 LEU 185 HB2 -0.18 0.25 0.16 -0.04 1.64 1.83 1avrA1 LEU 185 HB3 -0.08 -0.23 0.17 -0.04 1.64 1.46 1avrA1 LEU 185 HG -0.10 0.05 -0.04 -0.04 1.64 1.51 1avrA1 LEU 185 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.76 1avrA1 LEU 185 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.84 1avrA1 LYS 186 H -0.28 0.43 -0.67 -0.55 8.42 7.35 1avrA1 LYS 186 HA -0.11 0.19 0.31 -0.75 4.32 3.95 1avrA1 LYS 186 HB2 -0.03 -0.01 -0.44 -0.04 1.87 1.34 1avrA1 LYS 186 HB3 0.03 -0.06 0.18 -0.04 1.79 1.89 1avrA1 LYS 186 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 1avrA1 LYS 186 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 1avrA1 LYS 186 HD2 0.07 -0.08 0.09 -0.04 1.69 1.73 1avrA1 LYS 186 HD3 0.09 0.13 0.08 -0.04 1.68 1.95 1avrA1 LYS 186 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 1avrA1 LYS 186 HE3 0.02 0.04 0.01 -0.04 2.99 3.03 1avrA1 TRP 187 H -0.54 0.57 -0.14 -0.55 7.97 7.32 1avrA1 TRP 187 HA -0.01 -0.00 0.21 -0.75 4.62 4.07 1avrA1 TRP 187 HB2 -0.05 0.14 0.06 -0.04 3.23 3.34 1avrA1 TRP 187 HB3 -0.19 -0.12 0.13 -0.04 3.23 3.01 1avrA1 TRP 187 HD1 -0.08 0.11 -0.21 -0.04 7.22 7.00 1avrA1 TRP 187 HE1 -0.08 0.07 -0.17 -0.04 10.20 9.98 1avrA1 TRP 187 HE3 -1.64 -0.05 -0.08 -0.04 7.59 5.79 1avrA1 TRP 187 HZ2 -0.08 0.03 -0.03 -0.04 7.44 7.32 1avrA1 TRP 187 HZ3 -0.24 -0.07 -0.04 -0.04 7.13 6.74 1avrA1 TRP 187 HH2 0.03 -0.05 -0.03 -0.04 7.19 7.10 1avrA1 GLY 188 H 0.08 0.36 -0.22 -0.55 8.43 8.10 1avrA1 GLY 188 HA2 0.17 0.12 0.89 -0.51 4.01 4.68 1avrA1 GLY 188 HA3 0.09 0.07 0.25 -0.51 4.01 3.91 1avrA1 THR 189 H 0.14 0.15 0.01 -0.55 8.28 8.03 1avrA1 THR 189 HA 0.02 0.14 0.80 -0.75 4.39 4.59 1avrA1 THR 189 HB 0.02 0.03 0.00 -0.04 4.32 4.33 1avrA1 THR 189 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 1avrA1 ASP 190 H -0.03 0.18 0.11 -0.55 8.40 8.11 1avrA1 ASP 190 HA -0.09 0.02 0.38 -0.75 4.63 4.19 1avrA1 ASP 190 HB2 0.02 0.09 -0.28 -0.04 2.71 2.50 1avrA1 ASP 190 HB3 -0.01 -0.07 0.21 -0.04 2.70 2.78 1avrA1 GLU 191 H -0.39 0.13 -0.33 -0.55 8.60 7.46 1avrA1 GLU 191 HA -1.95 0.19 0.42 -0.75 4.29 2.19 1avrA1 GLU 191 HB2 -1.72 -0.06 -0.00 -0.04 2.09 0.27 1avrA1 GLU 191 HB3 -1.00 -0.00 -0.01 -0.04 1.99 0.94 1avrA1 GLU 191 HG2 -0.21 0.03 -0.05 -0.04 2.34 2.07 1avrA1 GLU 191 HG3 -0.19 0.18 -0.25 -0.04 2.34 2.03 1avrA1 GLU 192 H -0.34 0.06 -0.24 -0.55 8.60 7.53 1avrA1 GLU 192 HA -0.09 0.08 0.24 -0.75 4.29 3.77 1avrA1 GLU 192 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1avrA1 GLU 192 HB3 -0.05 -0.03 0.00 -0.04 1.99 1.87 1avrA1 GLU 192 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.10 1avrA1 GLU 192 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1avrA1 LYS 193 H -0.17 0.19 -0.45 -0.55 8.42 7.44 1avrA1 LYS 193 HA -0.01 0.06 0.34 -0.75 4.32 3.96 1avrA1 LYS 193 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1avrA1 LYS 193 HB3 0.08 0.07 -0.03 -0.04 1.79 1.87 1avrA1 LYS 193 HG2 0.04 -0.02 0.02 -0.04 1.46 1.45 1avrA1 LYS 193 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1avrA1 LYS 193 HD2 0.05 0.01 0.00 -0.04 1.69 1.72 1avrA1 LYS 193 HD3 0.08 0.00 -0.04 -0.04 1.68 1.68 1avrA1 LYS 193 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1avrA1 LYS 193 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1avrA1 PHE 194 H -0.21 0.35 -0.05 -0.55 8.34 7.87 1avrA1 PHE 194 HA 0.05 0.08 0.54 -0.75 4.62 4.54 1avrA1 PHE 194 HB2 0.34 -0.01 0.04 -0.04 3.15 3.47 1avrA1 PHE 194 HB3 0.26 0.02 0.02 -0.04 3.06 3.32 1avrA1 PHE 194 HD2 0.27 -0.02 -0.13 -0.04 7.28 7.37 1avrA1 PHE 194 HE2 0.14 0.01 -0.09 -0.04 7.38 7.40 1avrA1 PHE 194 HZ 0.20 0.23 -0.05 -0.04 7.32 7.66 1avrA1 ILE 195 H -0.07 0.57 -0.17 -0.55 8.25 8.02 1avrA1 ILE 195 HA 0.30 0.05 0.33 -0.75 4.18 4.11 1avrA1 ILE 195 HB 0.01 0.06 0.00 -0.04 1.89 1.93 1avrA1 ILE 195 HG12 0.17 -0.01 -0.03 -0.04 1.49 1.58 1avrA1 ILE 195 HG13 -0.20 0.24 -0.04 -0.04 1.21 1.17 1avrA1 ILE 195 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 1avrA1 ILE 195 HD13 0.16 -0.04 -0.11 -0.04 0.88 0.84 1avrA1 THR 196 H 0.06 0.31 -0.41 -0.55 8.28 7.68 1avrA1 THR 196 HA 0.04 0.08 0.36 -0.75 4.39 4.12 1avrA1 THR 196 HB 0.02 0.16 0.14 -0.04 4.32 4.60 1avrA1 THR 196 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1avrA1 ILE 197 H 0.06 0.27 -0.21 -0.55 8.25 7.83 1avrA1 ILE 197 HA -0.03 -0.01 0.45 -0.75 4.18 3.84 1avrA1 ILE 197 HB -0.08 0.11 0.21 -0.04 1.89 2.09 1avrA1 ILE 197 HG12 0.01 -0.07 0.02 -0.04 1.49 1.42 1avrA1 ILE 197 HG13 0.04 0.27 0.13 -0.04 1.21 1.60 1avrA1 ILE 197 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1avrA1 ILE 197 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.85 1avrA1 PHE 198 H 0.11 0.71 0.00 -0.55 8.34 8.61 1avrA1 PHE 198 HA 0.09 0.01 0.30 -0.75 4.62 4.26 1avrA1 PHE 198 HB2 0.09 0.02 0.01 -0.04 3.15 3.22 1avrA1 PHE 198 HB3 0.03 0.02 -0.13 -0.04 3.06 2.94 1avrA1 PHE 198 HD2 0.15 0.02 -0.10 -0.04 7.28 7.31 1avrA1 PHE 198 HE2 -0.20 -0.03 -0.07 -0.04 7.38 7.04 1avrA1 PHE 198 HZ -0.37 -0.00 -0.07 -0.04 7.32 6.83 1avrA1 GLY 199 H 0.15 0.31 -0.40 -0.55 8.43 7.94 1avrA1 GLY 199 HA2 0.08 0.06 0.43 -0.51 4.01 4.08 1avrA1 GLY 199 HA3 0.08 0.02 0.17 -0.51 4.01 3.77 1avrA1 THR 200 H 0.03 0.25 -0.14 -0.55 8.28 7.87 1avrA1 THR 200 HA 0.00 0.32 1.13 -0.75 4.39 5.09 1avrA1 THR 200 HB -0.01 -0.01 0.13 -0.04 4.32 4.38 1avrA1 THR 200 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1avrA1 ARG 201 H -0.03 0.27 0.09 -0.55 8.46 8.23 1avrA1 ARG 201 HA -0.15 -0.03 0.52 -0.75 4.34 3.92 1avrA1 ARG 201 HB2 -0.05 0.16 0.09 -0.04 1.90 2.06 1avrA1 ARG 201 HB3 -0.21 -0.16 0.11 -0.04 1.80 1.50 1avrA1 ARG 201 HG2 -0.09 0.20 0.27 -0.04 1.67 2.00 1avrA1 ARG 201 HG3 -0.15 -0.09 0.06 -0.04 1.67 1.45 1avrA1 ARG 201 HD2 -0.54 -0.08 0.06 -0.04 3.22 2.61 1avrA1 ARG 201 HD3 -0.18 0.02 -0.05 -0.04 3.22 2.97 1avrA1 SER 202 H -0.09 -0.03 0.14 -0.55 8.46 7.93 1avrA1 SER 202 HA -0.01 0.35 0.51 -0.75 4.49 4.59 1avrA1 SER 202 HB2 0.00 -0.08 -0.22 -0.04 3.95 3.61 1avrA1 SER 202 HB3 -0.01 0.18 -0.26 -0.04 3.93 3.79 1avrA1 VAL 203 H 0.00 0.21 0.11 -0.55 8.24 8.02 1avrA1 VAL 203 HA -0.01 0.18 0.40 -0.75 4.13 3.94 1avrA1 VAL 203 HB 0.01 -0.10 0.17 -0.04 2.12 2.15 1avrA1 VAL 203 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 1avrA1 VAL 203 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 1avrA1 SER 204 H 0.01 0.07 -0.11 -0.55 8.46 7.88 1avrA1 SER 204 HA -0.02 0.16 0.34 -0.75 4.49 4.22 1avrA1 SER 204 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 1avrA1 SER 204 HB3 0.00 0.08 0.09 -0.04 3.93 4.06 1avrA1 HIS 205 H 0.08 0.07 -0.28 -0.55 8.41 7.74 1avrA1 HIS 205 HA -0.05 -0.01 0.31 -0.75 4.63 4.12 1avrA1 HIS 205 HB2 -0.04 -0.03 0.07 -0.04 3.26 3.22 1avrA1 HIS 205 HB3 -0.07 0.24 0.04 -0.04 3.20 3.37 1avrA1 HIS 205 HD2 -0.10 0.10 -0.29 -0.04 6.97 6.64 1avrA1 HIS 205 HE1 -0.02 -0.09 -0.21 -0.04 7.75 7.38 1avrA1 LEU 206 H -0.02 0.51 -0.35 -0.55 8.37 7.97 1avrA1 LEU 206 HA -0.21 -0.03 0.37 -0.75 4.35 3.72 1avrA1 LEU 206 HB2 -0.18 0.17 0.07 -0.04 1.64 1.65 1avrA1 LEU 206 HB3 -0.67 -0.04 -0.05 -0.04 1.64 0.84 1avrA1 LEU 206 HG 0.01 -0.08 -0.09 -0.04 1.64 1.44 1avrA1 LEU 206 HD13 0.05 0.04 -0.12 -0.04 0.93 0.86 1avrA1 LEU 206 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 1avrA1 ARG 207 H -0.18 0.48 -0.20 -0.55 8.46 8.01 1avrA1 ARG 207 HA -0.26 0.05 0.34 -0.75 4.34 3.72 1avrA1 ARG 207 HB2 -0.06 0.06 0.16 -0.04 1.90 2.02 1avrA1 ARG 207 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 1avrA1 ARG 207 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.54 1avrA1 ARG 207 HG3 -0.07 0.18 0.02 -0.04 1.67 1.75 1avrA1 ARG 207 HD2 -0.00 -0.12 -0.06 -0.04 3.22 2.99 1avrA1 ARG 207 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1avrA1 LYS 208 H -0.16 0.32 -0.41 -0.55 8.42 7.62 1avrA1 LYS 208 HA -0.06 0.03 0.32 -0.75 4.32 3.86 1avrA1 LYS 208 HB2 -0.22 0.26 0.23 -0.04 1.87 2.10 1avrA1 LYS 208 HB3 -0.17 -0.10 -0.01 -0.04 1.79 1.47 1avrA1 LYS 208 HG2 -0.07 0.07 0.02 -0.04 1.46 1.44 1avrA1 LYS 208 HG3 -0.09 -0.09 0.00 -0.04 1.46 1.25 1avrA1 LYS 208 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 1avrA1 LYS 208 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1avrA1 LYS 208 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1avrA1 LYS 208 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 1avrA1 VAL 209 H -0.26 0.47 -0.01 -0.55 8.24 7.89 1avrA1 VAL 209 HA -0.04 0.02 0.53 -0.75 4.13 3.88 1avrA1 VAL 209 HB -0.22 0.16 0.19 -0.04 2.12 2.21 1avrA1 VAL 209 HG13 0.12 -0.02 -0.19 -0.04 0.97 0.84 1avrA1 VAL 209 HG23 -0.19 0.06 0.07 -0.04 0.95 0.85 1avrA1 PHE 210 H -0.15 0.67 -0.16 -0.55 8.34 8.15 1avrA1 PHE 210 HA 0.05 -0.02 0.37 -0.75 4.62 4.27 1avrA1 PHE 210 HB2 0.03 0.20 0.10 -0.04 3.15 3.43 1avrA1 PHE 210 HB3 0.03 -0.10 0.02 -0.04 3.06 2.97 1avrA1 PHE 210 HD2 0.02 -0.05 -0.07 -0.04 7.28 7.14 1avrA1 PHE 210 HE2 0.07 0.04 -0.04 -0.04 7.38 7.40 1avrA1 PHE 210 HZ 0.18 0.03 -0.07 -0.04 7.32 7.42 1avrA1 ASP 211 H 0.12 0.40 -0.24 -0.55 8.40 8.14 1avrA1 ASP 211 HA 0.12 0.06 0.49 -0.75 4.63 4.54 1avrA1 ASP 211 HB2 0.03 0.14 0.17 -0.04 2.71 3.01 1avrA1 ASP 211 HB3 0.04 -0.04 -0.13 -0.04 2.70 2.53 1avrA1 LYS 212 H 0.06 0.57 0.00 -0.55 8.42 8.50 1avrA1 LYS 212 HA 0.02 0.03 0.44 -0.75 4.32 4.05 1avrA1 LYS 212 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1avrA1 LYS 212 HB3 0.04 0.11 0.20 -0.04 1.79 2.10 1avrA1 LYS 212 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.31 1avrA1 LYS 212 HG3 -0.01 0.00 -0.18 -0.04 1.46 1.23 1avrA1 LYS 212 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1avrA1 LYS 212 HD3 -0.02 0.00 0.06 -0.04 1.68 1.68 1avrA1 LYS 212 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1avrA1 LYS 212 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1avrA1 TYR 213 H 0.24 0.55 -0.26 -0.55 8.29 8.28 1avrA1 TYR 213 HA 0.04 0.03 0.31 -0.75 4.56 4.19 1avrA1 TYR 213 HB2 0.18 0.03 0.10 -0.04 3.06 3.33 1avrA1 TYR 213 HB3 0.17 0.15 0.15 -0.04 2.98 3.41 1avrA1 TYR 213 HD2 0.18 0.09 -0.17 -0.04 7.15 7.21 1avrA1 TYR 213 HE2 0.23 0.06 -0.46 -0.04 6.85 6.64 1avrA1 MET 214 H 0.30 0.42 -0.19 -0.55 8.47 8.45 1avrA1 MET 214 HA 0.24 0.34 0.46 -0.75 4.52 4.81 1avrA1 MET 214 HB2 0.21 -0.00 0.13 -0.04 2.15 2.45 1avrA1 MET 214 HB3 0.12 0.13 0.06 -0.04 2.03 2.29 1avrA1 MET 214 HG2 0.08 -0.06 -0.30 -0.04 2.63 2.32 1avrA1 MET 214 HG3 0.17 -0.08 -0.62 -0.04 2.56 1.99 1avrA1 MET 214 HE3 0.04 0.01 -0.13 -0.04 2.10 1.98 1avrA1 THR 215 H 0.03 0.42 -0.42 -0.55 8.28 7.75 1avrA1 THR 215 HA -0.04 0.07 0.41 -0.75 4.39 4.08 1avrA1 THR 215 HB -0.04 -0.05 0.11 -0.04 4.32 4.31 1avrA1 THR 215 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 1avrA1 ILE 216 H -0.15 0.36 -0.25 -0.55 8.25 7.66 1avrA1 ILE 216 HA -0.27 0.01 0.43 -0.75 4.18 3.60 1avrA1 ILE 216 HB -0.45 0.21 0.21 -0.04 1.89 1.82 1avrA1 ILE 216 HG12 -0.20 -0.07 -0.01 -0.04 1.49 1.17 1avrA1 ILE 216 HG13 -0.14 0.22 0.05 -0.04 1.21 1.30 1avrA1 ILE 216 HG23 -1.01 -0.03 -0.08 -0.04 0.93 -0.24 1avrA1 ILE 216 HD13 -0.12 -0.04 -0.16 -0.04 0.88 0.52 1avrA1 SER 217 H -0.27 0.35 -0.12 -0.55 8.46 7.87 1avrA1 SER 217 HA -0.24 0.16 0.70 -0.75 4.49 4.36 1avrA1 SER 217 HB2 0.11 -0.05 -0.04 -0.04 3.95 3.93 1avrA1 SER 217 HB3 -0.27 -0.02 -0.01 -0.04 3.93 3.59 1avrA1 GLY 218 H -0.11 0.61 0.00 -0.55 8.43 8.39 1avrA1 GLY 218 HA2 -0.08 0.02 0.36 -0.51 4.01 3.80 1avrA1 GLY 218 HA3 -0.21 0.07 0.45 -0.51 4.01 3.81 1avrA1 PHE 219 H 0.10 0.06 -0.52 -0.55 8.34 7.43 1avrA1 PHE 219 HA 0.08 0.17 0.89 -0.75 4.62 5.00 1avrA1 PHE 219 HB2 0.17 -0.01 -0.14 -0.04 3.15 3.13 1avrA1 PHE 219 HB3 0.17 0.06 -0.19 -0.04 3.06 3.06 1avrA1 PHE 219 HD2 0.08 -0.00 0.00 -0.04 7.28 7.31 1avrA1 PHE 219 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.34 1avrA1 PHE 219 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.26 1avrA1 GLN 220 H 0.26 0.15 0.13 -0.55 8.47 8.47 1avrA1 GLN 220 HA 0.18 0.15 0.64 -0.75 4.36 4.57 1avrA1 GLN 220 HB2 0.05 -0.01 0.17 -0.04 2.15 2.32 1avrA1 GLN 220 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1avrA1 GLN 220 HG2 0.12 0.02 0.01 -0.04 2.40 2.51 1avrA1 GLN 220 HG3 0.05 0.05 0.03 -0.04 2.39 2.49 1avrA1 GLN 220 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 1avrA1 GLN 220 HE22 0.05 0.02 -0.02 -0.04 7.69 7.71 1avrA1 ILE 221 H -0.09 0.23 0.15 -0.55 8.25 7.99 1avrA1 ILE 221 HA -0.15 0.11 0.31 -0.75 4.18 3.69 1avrA1 ILE 221 HB -0.95 0.05 0.10 -0.04 1.89 1.05 1avrA1 ILE 221 HG12 -0.14 0.02 -0.06 -0.04 1.49 1.27 1avrA1 ILE 221 HG13 -0.28 0.03 0.00 -0.04 1.21 0.92 1avrA1 ILE 221 HG23 -0.65 0.01 -0.03 -0.04 0.93 0.22 1avrA1 ILE 221 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 1avrA1 GLU 222 H -0.13 0.03 -0.44 -0.55 8.60 7.52 1avrA1 GLU 222 HA -0.16 0.09 0.26 -0.75 4.29 3.72 1avrA1 GLU 222 HB2 -0.07 -0.04 -0.04 -0.04 2.09 1.90 1avrA1 GLU 222 HB3 -0.08 0.06 -0.09 -0.04 1.99 1.85 1avrA1 GLU 222 HG2 -0.09 0.05 -0.05 -0.04 2.34 2.21 1avrA1 GLU 222 HG3 -0.19 0.00 -0.07 -0.04 2.34 2.04 1avrA1 GLU 223 H -0.03 0.47 -0.26 -0.55 8.60 8.24 1avrA1 GLU 223 HA -0.11 0.08 0.36 -0.75 4.29 3.88 1avrA1 GLU 223 HB2 -0.22 0.12 0.12 -0.04 2.09 2.07 1avrA1 GLU 223 HB3 -0.52 -0.00 0.08 -0.04 1.99 1.51 1avrA1 GLU 223 HG2 -0.13 0.03 0.05 -0.04 2.34 2.24 1avrA1 GLU 223 HG3 -0.06 -0.11 0.05 -0.04 2.34 2.17 1avrA1 THR 224 H 0.07 0.25 -0.49 -0.55 8.28 7.56 1avrA1 THR 224 HA 0.05 0.07 0.13 -0.75 4.39 3.89 1avrA1 THR 224 HB 0.20 0.00 0.06 -0.04 4.32 4.55 1avrA1 THR 224 HG23 0.31 -0.01 -0.09 -0.04 1.22 1.39 1avrA1 ILE 225 H 0.00 0.49 -0.66 -0.55 8.25 7.54 1avrA1 ILE 225 HA 0.05 0.10 0.74 -0.75 4.18 4.31 1avrA1 ILE 225 HB -0.13 0.05 -0.04 -0.04 1.89 1.73 1avrA1 ILE 225 HG12 -0.25 0.05 -0.22 -0.04 1.49 1.03 1avrA1 ILE 225 HG13 -0.08 0.00 -0.36 -0.04 1.21 0.73 1avrA1 ILE 225 HG23 -0.13 0.02 -0.11 -0.04 0.93 0.67 1avrA1 ILE 225 HD13 -0.65 -0.02 -0.14 -0.04 0.88 0.02 1avrA1 ASP 226 H -0.02 0.16 0.09 -0.55 8.40 8.08 1avrA1 ASP 226 HA -0.04 0.26 0.97 -0.75 4.63 5.07 1avrA1 ASP 226 HB2 -0.03 0.11 0.01 -0.04 2.71 2.76 1avrA1 ASP 226 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.72 1avrA1 ARG 227 H -0.06 0.15 0.10 -0.55 8.46 8.10 1avrA1 ARG 227 HA -0.08 0.17 0.43 -0.75 4.34 4.11 1avrA1 ARG 227 HB2 -0.12 0.03 -0.08 -0.04 1.90 1.69 1avrA1 ARG 227 HB3 -0.07 0.03 -0.02 -0.04 1.80 1.70 1avrA1 ARG 227 HG2 -0.08 0.02 0.04 -0.04 1.67 1.61 1avrA1 ARG 227 HG3 -0.14 -0.11 0.02 -0.04 1.67 1.40 1avrA1 ARG 227 HD2 -0.37 0.02 -0.12 -0.04 3.22 2.71 1avrA1 ARG 227 HD3 -0.21 0.02 -0.05 -0.04 3.22 2.94 1avrA1 GLU 228 H -0.08 0.04 0.00 -0.55 8.60 8.01 1avrA1 GLU 228 HA -0.12 0.11 0.32 -0.75 4.29 3.84 1avrA1 GLU 228 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.01 1avrA1 GLU 228 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 1avrA1 GLU 228 HG2 -0.07 0.02 0.07 -0.04 2.34 2.33 1avrA1 GLU 228 HG3 -0.10 0.03 0.04 -0.04 2.34 2.27 1avrA1 THR 229 H -0.05 -0.07 -0.44 -0.55 8.28 7.16 1avrA1 THR 229 HA -0.04 0.15 0.39 -0.75 4.39 4.13 1avrA1 THR 229 HB -0.03 -0.03 -0.01 -0.04 4.32 4.21 1avrA1 THR 229 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 1avrA1 SER 230 H -0.03 0.04 0.11 -0.55 8.46 8.03 1avrA1 SER 230 HA -0.05 0.25 0.72 -0.75 4.49 4.65 1avrA1 SER 230 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 1avrA1 SER 230 HB3 -0.04 -0.17 0.14 -0.04 3.93 3.82 1avrA1 GLY 231 H -0.07 0.07 0.00 -0.55 8.43 7.89 1avrA1 GLY 231 HA2 -0.05 -0.03 0.44 -0.51 4.01 3.86 1avrA1 GLY 231 HA3 -0.04 0.27 0.88 -0.51 4.01 4.62 1avrA1 ASN 232 H -0.16 0.16 0.19 -0.55 8.53 8.17 1avrA1 ASN 232 HA -0.32 0.18 0.53 -0.75 4.76 4.39 1avrA1 ASN 232 HB2 -0.49 -0.07 0.16 -0.04 2.88 2.44 1avrA1 ASN 232 HB3 -1.90 0.07 -0.03 -0.04 2.79 0.88 1avrA1 ASN 232 HD21 -0.17 0.07 0.07 -0.04 7.03 6.96 1avrA1 ASN 232 HD22 -0.24 -0.01 0.09 -0.04 7.74 7.54 1avrA1 LEU 233 H -0.06 0.08 -0.04 -0.55 8.37 7.80 1avrA1 LEU 233 HA 0.17 0.11 0.37 -0.75 4.35 4.25 1avrA1 LEU 233 HB2 0.17 -0.13 0.07 -0.04 1.64 1.72 1avrA1 LEU 233 HB3 0.09 0.08 0.08 -0.04 1.64 1.85 1avrA1 LEU 233 HG 0.09 0.07 -0.16 -0.04 1.64 1.59 1avrA1 LEU 233 HD13 0.19 -0.02 -0.19 -0.04 0.93 0.88 1avrA1 LEU 233 HD23 0.28 0.01 -0.04 -0.04 0.89 1.11 1avrA1 GLU 234 H -0.05 0.05 -0.37 -0.55 8.60 7.67 1avrA1 GLU 234 HA -0.21 0.07 0.23 -0.75 4.29 3.62 1avrA1 GLU 234 HB2 -0.07 0.17 0.08 -0.04 2.09 2.23 1avrA1 GLU 234 HB3 -0.12 0.06 -0.04 -0.04 1.99 1.85 1avrA1 GLU 234 HG2 0.01 0.11 0.04 -0.04 2.34 2.45 1avrA1 GLU 234 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1avrA1 GLN 235 H -0.11 0.38 -0.24 -0.55 8.47 7.96 1avrA1 GLN 235 HA -0.09 0.09 0.33 -0.75 4.36 3.94 1avrA1 GLN 235 HB2 -0.11 0.09 0.13 -0.04 2.15 2.22 1avrA1 GLN 235 HB3 -0.05 -0.04 -0.07 -0.04 2.02 1.82 1avrA1 GLN 235 HG2 -0.09 0.22 -0.02 -0.04 2.40 2.47 1avrA1 GLN 235 HG3 -0.08 -0.11 -0.03 -0.04 2.39 2.12 1avrA1 GLN 235 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 1avrA1 GLN 235 HE22 -0.03 -0.11 -0.02 -0.04 7.69 7.49 1avrA1 LEU 236 H -0.06 0.36 -0.38 -0.55 8.37 7.76 1avrA1 LEU 236 HA -0.03 0.05 0.36 -0.75 4.35 3.98 1avrA1 LEU 236 HB2 0.24 0.01 0.05 -0.04 1.64 1.90 1avrA1 LEU 236 HB3 0.05 0.10 0.11 -0.04 1.64 1.86 1avrA1 LEU 236 HG -0.03 0.02 -0.22 -0.04 1.64 1.37 1avrA1 LEU 236 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1avrA1 LEU 236 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 1avrA1 LEU 237 H -0.22 0.60 -0.08 -0.55 8.37 8.12 1avrA1 LEU 237 HA -0.59 -0.00 0.34 -0.75 4.35 3.35 1avrA1 LEU 237 HB2 -0.48 0.13 0.15 -0.04 1.64 1.41 1avrA1 LEU 237 HB3 -0.85 -0.00 -0.14 -0.04 1.64 0.61 1avrA1 LEU 237 HG -1.21 -0.03 -0.06 -0.04 1.64 0.30 1avrA1 LEU 237 HD13 -0.26 0.00 -0.06 -0.04 0.93 0.57 1avrA1 LEU 237 HD23 -0.57 -0.02 -0.14 -0.04 0.89 0.13 1avrA1 LEU 238 H -0.27 0.50 -0.34 -0.55 8.37 7.71 1avrA1 LEU 238 HA -0.28 -0.03 0.30 -0.75 4.35 3.59 1avrA1 LEU 238 HB2 -0.18 0.21 0.08 -0.04 1.64 1.70 1avrA1 LEU 238 HB3 -0.10 0.09 0.04 -0.04 1.64 1.63 1avrA1 LEU 238 HG -0.06 -0.05 -0.09 -0.04 1.64 1.40 1avrA1 LEU 238 HD13 -0.17 -0.00 -0.05 -0.04 0.93 0.67 1avrA1 LEU 238 HD23 -0.09 0.00 -0.22 -0.04 0.89 0.55 1avrA1 ALA 239 H -0.16 0.52 -0.17 -0.55 8.40 8.04 1avrA1 ALA 239 HA -0.41 -0.02 0.25 -0.75 4.34 3.41 1avrA1 ALA 239 HB3 -0.25 0.02 -0.04 -0.04 1.41 1.09 1avrA1 VAL 240 H -0.24 0.54 -0.26 -0.55 8.24 7.73 1avrA1 VAL 240 HA -0.14 0.14 0.57 -0.75 4.13 3.94 1avrA1 VAL 240 HB -0.26 0.06 0.14 -0.04 2.12 2.02 1avrA1 VAL 240 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1avrA1 VAL 240 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.83 1avrA1 VAL 241 H -0.25 0.57 -0.11 -0.55 8.24 7.90 1avrA1 VAL 241 HA 0.14 -0.01 0.23 -0.75 4.13 3.74 1avrA1 VAL 241 HB -0.30 0.18 0.16 -0.04 2.12 2.11 1avrA1 VAL 241 HG13 -0.51 -0.04 -0.17 -0.04 0.97 0.22 1avrA1 VAL 241 HG23 -0.42 0.02 -0.04 -0.04 0.95 0.47 1avrA1 LYS 242 H -0.14 0.60 -0.17 -0.55 8.42 8.14 1avrA1 LYS 242 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1avrA1 LYS 242 HB2 -0.04 0.11 0.03 -0.04 1.87 1.93 1avrA1 LYS 242 HB3 0.17 -0.08 -0.01 -0.04 1.79 1.83 1avrA1 LYS 242 HG2 -0.00 -0.09 -0.03 -0.04 1.46 1.29 1avrA1 LYS 242 HG3 -0.06 0.30 0.08 -0.04 1.46 1.73 1avrA1 LYS 242 HD2 0.17 0.01 -0.15 -0.04 1.69 1.68 1avrA1 LYS 242 HD3 0.19 -0.03 -0.06 -0.04 1.68 1.74 1avrA1 LYS 242 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1avrA1 LYS 242 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1avrA1 SER 243 H -0.16 0.49 -0.38 -0.55 8.46 7.87 1avrA1 SER 243 HA 0.03 -0.02 0.30 -0.75 4.49 4.04 1avrA1 SER 243 HB2 -0.12 0.14 0.13 -0.04 3.95 4.06 1avrA1 SER 243 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 1avrA1 ILE 244 H 0.06 0.57 -0.16 -0.55 8.25 8.17 1avrA1 ILE 244 HA 0.06 0.01 0.43 -0.75 4.18 3.93 1avrA1 ILE 244 HB 0.30 0.10 0.10 -0.04 1.89 2.35 1avrA1 ILE 244 HG12 0.09 -0.06 -0.05 -0.04 1.49 1.43 1avrA1 ILE 244 HG13 0.05 -0.09 0.02 -0.04 1.21 1.14 1avrA1 ILE 244 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.69 1avrA1 ILE 244 HD13 0.08 0.01 -0.07 -0.04 0.88 0.86 1avrA1 ARG 245 H 0.13 0.35 -0.31 -0.55 8.46 8.08 1avrA1 ARG 245 HA 0.12 -0.02 0.30 -0.75 4.34 3.98 1avrA1 ARG 245 HB2 0.08 0.14 0.11 -0.04 1.90 2.18 1avrA1 ARG 245 HB3 0.08 -0.07 -0.05 -0.04 1.80 1.71 1avrA1 ARG 245 HG2 0.24 -0.08 -0.00 -0.04 1.67 1.78 1avrA1 ARG 245 HG3 0.12 0.37 0.06 -0.04 1.67 2.18 1avrA1 ARG 245 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 1avrA1 ARG 245 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1avrA1 SER 246 H 0.08 0.61 -0.21 -0.55 8.46 8.39 1avrA1 SER 246 HA 0.06 0.09 0.49 -0.75 4.49 4.38 1avrA1 SER 246 HB2 0.05 0.18 -0.07 -0.04 3.95 4.08 1avrA1 SER 246 HB3 0.07 -0.04 0.05 -0.04 3.93 3.96 1avrA1 ILE 247 H 0.08 0.22 0.14 -0.55 8.25 8.14 1avrA1 ILE 247 HA 0.16 0.09 0.62 -0.75 4.18 4.29 1avrA1 ILE 247 HB 0.08 -0.02 0.20 -0.04 1.89 2.11 1avrA1 ILE 247 HG12 0.07 0.02 0.14 -0.04 1.49 1.69 1avrA1 ILE 247 HG13 0.06 0.22 0.14 -0.04 1.21 1.59 1avrA1 ILE 247 HG23 0.12 -0.02 -0.02 -0.04 0.93 0.98 1avrA1 ILE 247 HD13 0.05 0.01 0.03 -0.04 0.88 0.93 1avrA1 PRO 248 HA 0.09 0.05 0.30 -0.51 4.44 4.37 1avrA1 PRO 248 HB2 0.07 0.08 -0.09 -0.04 2.28 2.31 1avrA1 PRO 248 HB3 0.08 -0.01 -0.11 -0.04 2.02 1.94 1avrA1 PRO 248 HG2 0.07 0.10 0.04 -0.04 2.03 2.20 1avrA1 PRO 248 HG3 0.08 0.03 0.04 -0.04 2.03 2.13 1avrA1 PRO 248 HD2 0.07 0.12 0.08 -0.04 3.68 3.91 1avrA1 PRO 248 HD3 0.08 0.13 0.16 -0.04 3.65 3.98 1avrA1 ALA 249 H 0.09 0.19 -0.34 -0.55 8.40 7.79 1avrA1 ALA 249 HA 0.06 0.03 0.41 -0.75 4.34 4.08 1avrA1 ALA 249 HB3 0.05 0.07 0.01 -0.04 1.41 1.51 1avrA1 TYR 250 H 0.21 0.56 -0.11 -0.55 8.29 8.39 1avrA1 TYR 250 HA 0.07 0.02 0.45 -0.75 4.56 4.34 1avrA1 TYR 250 HB2 0.04 0.00 -0.16 -0.04 3.06 2.90 1avrA1 TYR 250 HB3 0.05 0.16 0.13 -0.04 2.98 3.28 1avrA1 TYR 250 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 1avrA1 TYR 250 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 1avrA1 LEU 251 H 0.09 0.52 -0.15 -0.55 8.37 8.29 1avrA1 LEU 251 HA -0.28 0.04 0.31 -0.75 4.35 3.67 1avrA1 LEU 251 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 1avrA1 LEU 251 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1avrA1 LEU 251 HG 0.16 0.12 0.02 -0.04 1.64 1.90 1avrA1 LEU 251 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1avrA1 LEU 251 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1avrA1 ALA 252 H 0.08 0.50 -0.23 -0.55 8.40 8.21 1avrA1 ALA 252 HA 0.23 -0.00 0.41 -0.75 4.34 4.23 1avrA1 ALA 252 HB3 0.23 0.05 0.09 -0.04 1.41 1.74 1avrA1 GLU 253 H 0.09 0.42 -0.39 -0.55 8.60 8.17 1avrA1 GLU 253 HA 0.01 0.03 0.42 -0.75 4.29 4.00 1avrA1 GLU 253 HB2 0.21 0.10 0.11 -0.04 2.09 2.47 1avrA1 GLU 253 HB3 0.08 0.14 0.15 -0.04 1.99 2.31 1avrA1 GLU 253 HG2 0.39 -0.05 -0.12 -0.04 2.34 2.52 1avrA1 GLU 253 HG3 0.36 -0.01 0.02 -0.04 2.34 2.66 1avrA1 THR 254 H -0.13 0.51 -0.14 -0.55 8.28 7.97 1avrA1 THR 254 HA 0.01 0.00 0.33 -0.75 4.39 3.98 1avrA1 THR 254 HB -0.17 0.20 0.14 -0.04 4.32 4.45 1avrA1 THR 254 HG23 -0.06 -0.03 -0.14 -0.04 1.22 0.95 1avrA1 LEU 255 H 0.03 0.47 -0.31 -0.55 8.37 8.02 1avrA1 LEU 255 HA 0.02 -0.02 0.34 -0.75 4.35 3.94 1avrA1 LEU 255 HB2 0.19 0.15 0.07 -0.04 1.64 2.00 1avrA1 LEU 255 HB3 0.08 -0.03 -0.17 -0.04 1.64 1.47 1avrA1 LEU 255 HG 0.03 0.09 -0.05 -0.04 1.64 1.66 1avrA1 LEU 255 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.76 1avrA1 LEU 255 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.74 1avrA1 TYR 256 H 0.04 0.53 -0.17 -0.55 8.29 8.14 1avrA1 TYR 256 HA -0.10 0.01 0.40 -0.75 4.56 4.11 1avrA1 TYR 256 HB2 -1.56 0.05 0.13 -0.04 3.06 1.63 1avrA1 TYR 256 HB3 -1.08 0.14 0.23 -0.04 2.98 2.23 1avrA1 TYR 256 HD2 -1.48 -0.00 -0.04 -0.04 7.15 5.58 1avrA1 TYR 256 HE2 -0.33 0.00 -0.03 -0.04 6.85 6.44 1avrA1 TYR 257 H -0.11 0.62 -0.13 -0.55 8.29 8.12 1avrA1 TYR 257 HA -0.27 0.03 0.32 -0.75 4.56 3.88 1avrA1 TYR 257 HB2 -0.04 0.08 0.08 -0.04 3.06 3.14 1avrA1 TYR 257 HB3 -0.05 -0.03 0.04 -0.04 2.98 2.90 1avrA1 TYR 257 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.07 1avrA1 TYR 257 HE2 0.11 -0.02 -0.05 -0.04 6.85 6.86 1avrA1 ALA 258 H 0.00 0.33 -0.39 -0.55 8.40 7.80 1avrA1 ALA 258 HA 0.01 -0.05 0.41 -0.75 4.34 3.96 1avrA1 ALA 258 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1avrA1 MET 259 H -0.13 0.39 -0.42 -0.55 8.47 7.76 1avrA1 MET 259 HA -0.05 0.12 0.83 -0.75 4.52 4.66 1avrA1 MET 259 HB2 -0.10 0.09 0.02 -0.04 2.15 2.12 1avrA1 MET 259 HB3 -0.07 -0.02 -0.04 -0.04 2.03 1.86 1avrA1 MET 259 HG2 -0.03 -0.03 -0.18 -0.04 2.63 2.35 1avrA1 MET 259 HG3 -0.03 -0.06 -0.26 -0.04 2.56 2.17 1avrA1 MET 259 HE3 -0.05 0.02 -0.14 -0.04 2.10 1.88 1avrA1 LYS 260 H -0.29 0.32 0.10 -0.55 8.42 7.98 1avrA1 LYS 260 HA -0.24 -0.06 0.56 -0.75 4.32 3.83 1avrA1 LYS 260 HB2 -1.01 0.08 0.00 -0.04 1.87 0.90 1avrA1 LYS 260 HB3 -0.16 -0.01 0.11 -0.04 1.79 1.69 1avrA1 LYS 260 HG2 -0.10 -0.06 -0.05 -0.04 1.46 1.21 1avrA1 LYS 260 HG3 -0.06 -0.02 -0.16 -0.04 1.46 1.18 1avrA1 LYS 260 HD2 -0.19 -0.00 0.10 -0.04 1.69 1.55 1avrA1 LYS 260 HD3 -0.55 0.02 0.00 -0.04 1.68 1.11 1avrA1 LYS 260 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.00 1avrA1 LYS 260 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1avrA1 GLY 261 H -0.07 0.05 0.21 -0.55 8.43 8.07 1avrA1 GLY 261 HA2 -0.02 -0.11 0.31 -0.51 4.01 3.68 1avrA1 GLY 261 HA3 -0.02 0.16 0.63 -0.51 4.01 4.26 1avrA1 ALA 262 H -0.01 0.02 0.13 -0.55 8.40 7.99 1avrA1 ALA 262 HA -0.01 -0.00 0.47 -0.75 4.34 4.04 1avrA1 ALA 262 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.47 1avrA1 GLY 263 H -0.01 0.06 0.24 -0.55 8.43 8.18 1avrA1 GLY 263 HA2 -0.00 -0.05 0.38 -0.51 4.01 3.83 1avrA1 GLY 263 HA3 -0.00 0.00 0.44 -0.51 4.01 3.94 1avrA1 THR 264 H 0.01 0.06 0.23 -0.55 8.28 8.03 1avrA1 THR 264 HA 0.00 0.50 0.91 -0.75 4.39 5.04 1avrA1 THR 264 HB 0.06 -0.23 -0.08 -0.04 4.32 4.03 1avrA1 THR 264 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.97 1avrA1 ASP 265 H 0.02 0.93 0.23 -0.55 8.40 9.03 1avrA1 ASP 265 HA 0.04 0.04 0.75 -0.75 4.63 4.71 1avrA1 ASP 265 HB2 0.02 0.16 0.13 -0.04 2.71 2.99 1avrA1 ASP 265 HB3 0.03 0.03 0.31 -0.04 2.70 3.02 1avrA1 ASP 266 H 0.06 0.44 0.14 -0.55 8.40 8.49 1avrA1 ASP 266 HA 0.14 0.11 0.31 -0.75 4.63 4.44 1avrA1 ASP 266 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 1avrA1 ASP 266 HB3 0.07 -0.04 0.03 -0.04 2.70 2.73 1avrA1 HIS 267 H 0.17 0.10 -0.28 -0.55 8.41 7.85 1avrA1 HIS 267 HA 0.06 0.10 0.35 -0.75 4.63 4.39 1avrA1 HIS 267 HB2 0.03 0.01 0.07 -0.04 3.26 3.33 1avrA1 HIS 267 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 1avrA1 HIS 267 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1avrA1 HIS 267 HE1 0.08 0.02 -0.03 -0.04 7.75 7.78 1avrA1 THR 268 H 0.07 0.18 -0.32 -0.55 8.28 7.67 1avrA1 THR 268 HA -0.08 0.05 0.18 -0.75 4.39 3.79 1avrA1 THR 268 HB 0.02 0.14 0.15 -0.04 4.32 4.59 1avrA1 THR 268 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.04 1avrA1 LEU 269 H 0.07 0.45 -0.16 -0.55 8.37 8.18 1avrA1 LEU 269 HA 0.02 0.05 0.18 -0.75 4.35 3.84 1avrA1 LEU 269 HB2 0.04 0.08 -0.01 -0.04 1.64 1.70 1avrA1 LEU 269 HB3 0.10 -0.02 0.11 -0.04 1.64 1.80 1avrA1 LEU 269 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 1avrA1 LEU 269 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.78 1avrA1 LEU 269 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 1avrA1 ILE 270 H 0.13 0.52 -0.25 -0.55 8.25 8.10 1avrA1 ILE 270 HA 0.09 0.02 0.32 -0.75 4.18 3.85 1avrA1 ILE 270 HB 0.22 0.12 0.13 -0.04 1.89 2.31 1avrA1 ILE 270 HG12 0.28 -0.05 -0.03 -0.04 1.49 1.65 1avrA1 ILE 270 HG13 0.29 0.05 0.05 -0.04 1.21 1.55 1avrA1 ILE 270 HG23 0.16 -0.01 -0.17 -0.04 0.93 0.87 1avrA1 ILE 270 HD13 0.15 -0.04 -0.12 -0.04 0.88 0.83 1avrA1 ARG 271 H 0.09 0.56 -0.12 -0.55 8.46 8.44 1avrA1 ARG 271 HA 0.31 -0.01 0.24 -0.75 4.34 4.13 1avrA1 ARG 271 HB2 -0.09 0.03 0.09 -0.04 1.90 1.89 1avrA1 ARG 271 HB3 -0.05 0.07 0.12 -0.04 1.80 1.90 1avrA1 ARG 271 HG2 0.02 -0.00 -0.29 -0.04 1.67 1.36 1avrA1 ARG 271 HG3 -0.05 -0.04 -0.02 -0.04 1.67 1.52 1avrA1 ARG 271 HD2 -0.10 -0.02 -0.08 -0.04 3.22 2.99 1avrA1 ARG 271 HD3 -0.21 -0.01 -0.06 -0.04 3.22 2.90 1avrA1 VAL 272 H 0.04 0.64 -0.17 -0.55 8.24 8.21 1avrA1 VAL 272 HA 0.06 0.02 0.46 -0.75 4.13 3.92 1avrA1 VAL 272 HB 0.02 0.10 0.00 -0.04 2.12 2.21 1avrA1 VAL 272 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.77 1avrA1 VAL 272 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 1avrA1 MET 273 H 0.03 0.61 -0.01 -0.55 8.47 8.56 1avrA1 MET 273 HA 0.01 0.00 0.45 -0.75 4.52 4.23 1avrA1 MET 273 HB2 0.00 0.05 0.09 -0.04 2.15 2.24 1avrA1 MET 273 HB3 -0.02 -0.02 -0.06 -0.04 2.03 1.89 1avrA1 MET 273 HG2 -0.02 0.19 0.09 -0.04 2.63 2.85 1avrA1 MET 273 HG3 -0.05 -0.08 -0.07 -0.04 2.56 2.32 1avrA1 MET 273 HE3 -0.06 -0.00 -0.09 -0.04 2.10 1.91 1avrA1 VAL 274 H 0.04 0.66 -0.20 -0.55 8.24 8.19 1avrA1 VAL 274 HA -0.05 0.07 0.54 -0.75 4.13 3.93 1avrA1 VAL 274 HB -0.05 0.07 0.02 -0.04 2.12 2.12 1avrA1 VAL 274 HG13 -0.47 -0.02 -0.26 -0.04 0.97 0.17 1avrA1 VAL 274 HG23 -0.06 0.00 -0.04 -0.04 0.95 0.80 1avrA1 SER 275 H 0.14 0.57 -0.05 -0.55 8.46 8.58 1avrA1 SER 275 HA 0.17 0.03 0.23 -0.75 4.49 4.17 1avrA1 SER 275 HB2 0.20 -0.11 0.07 -0.04 3.95 4.07 1avrA1 SER 275 HB3 0.41 0.04 0.12 -0.04 3.93 4.46 1avrA1 ARG 276 H 0.06 0.40 -0.50 -0.55 8.46 7.87 1avrA1 ARG 276 HA 0.06 0.11 0.81 -0.75 4.34 4.56 1avrA1 ARG 276 HB2 0.05 0.20 -0.02 -0.04 1.90 2.09 1avrA1 ARG 276 HB3 0.06 -0.23 0.09 -0.04 1.80 1.68 1avrA1 ARG 276 HG2 0.07 0.14 -0.00 -0.04 1.67 1.84 1avrA1 ARG 276 HG3 0.06 -0.02 -0.05 -0.04 1.67 1.62 1avrA1 ARG 276 HD2 0.08 0.11 -0.41 -0.04 3.22 2.95 1avrA1 ARG 276 HD3 0.08 0.04 -0.14 -0.04 3.22 3.15 1avrA1 SER 277 H 0.02 0.44 -0.27 -0.55 8.46 8.11 1avrA1 SER 277 HA 0.03 0.06 0.52 -0.75 4.49 4.35 1avrA1 SER 277 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1avrA1 SER 277 HB3 -0.01 0.30 0.25 -0.04 3.93 4.43 1avrA1 GLU 278 H 0.02 0.18 -0.26 -0.55 8.60 7.99 1avrA1 GLU 278 HA 0.02 0.22 1.01 -0.75 4.29 4.78 1avrA1 GLU 278 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 1avrA1 GLU 278 HB3 0.00 -0.01 0.24 -0.04 1.99 2.19 1avrA1 GLU 278 HG2 -0.00 0.38 0.06 -0.04 2.34 2.73 1avrA1 GLU 278 HG3 -0.01 -0.01 -0.17 -0.04 2.34 2.11 1avrA1 ILE 279 H 0.04 0.35 -0.28 -0.55 8.25 7.81 1avrA1 ILE 279 HA 0.03 0.25 0.93 -0.75 4.18 4.64 1avrA1 ILE 279 HB 0.05 -0.09 0.21 -0.04 1.89 2.02 1avrA1 ILE 279 HG12 0.03 0.04 -0.13 -0.04 1.49 1.39 1avrA1 ILE 279 HG13 0.04 -0.11 -0.13 -0.04 1.21 0.97 1avrA1 ILE 279 HG23 0.05 0.00 -0.07 -0.04 0.93 0.87 1avrA1 ILE 279 HD13 0.05 0.01 0.06 -0.04 0.88 0.96 1avrA1 ASP 280 H 0.06 0.26 0.23 -0.55 8.40 8.40 1avrA1 ASP 280 HA 0.08 0.27 0.95 -0.75 4.63 5.18 1avrA1 ASP 280 HB2 0.08 -0.08 0.24 -0.04 2.71 2.91 1avrA1 ASP 280 HB3 0.06 0.09 -0.08 -0.04 2.70 2.73 1avrA1 LEU 281 H 0.07 0.29 0.24 -0.55 8.37 8.43 1avrA1 LEU 281 HA 0.06 0.02 0.47 -0.75 4.35 4.14 1avrA1 LEU 281 HB2 0.05 0.07 -0.10 -0.04 1.64 1.61 1avrA1 LEU 281 HB3 0.07 -0.01 0.14 -0.04 1.64 1.80 1avrA1 LEU 281 HG 0.02 0.06 -0.01 -0.04 1.64 1.67 1avrA1 LEU 281 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1avrA1 LEU 281 HD23 0.01 0.07 0.04 -0.04 0.89 0.97 1avrA1 PHE 282 H 0.22 0.41 -0.28 -0.55 8.34 8.13 1avrA1 PHE 282 HA 0.02 0.13 0.49 -0.75 4.62 4.50 1avrA1 PHE 282 HB2 0.01 0.13 -0.30 -0.04 3.15 2.95 1avrA1 PHE 282 HB3 0.02 0.00 0.00 -0.04 3.06 3.04 1avrA1 PHE 282 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 1avrA1 PHE 282 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1avrA1 PHE 282 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1avrA1 ASN 283 H 0.19 0.25 -0.08 -0.55 8.53 8.35 1avrA1 ASN 283 HA 0.13 0.07 0.42 -0.75 4.76 4.62 1avrA1 ASN 283 HB2 0.10 0.15 0.24 -0.04 2.88 3.33 1avrA1 ASN 283 HB3 0.09 -0.03 0.08 -0.04 2.79 2.88 1avrA1 ASN 283 HD21 0.09 0.35 0.17 -0.04 7.03 7.59 1avrA1 ASN 283 HD22 0.10 -0.04 0.07 -0.04 7.74 7.82 1avrA1 ILE 284 H 0.07 0.51 -0.09 -0.55 8.25 8.19 1avrA1 ILE 284 HA 0.08 0.06 0.45 -0.75 4.18 4.01 1avrA1 ILE 284 HB 0.05 0.14 0.16 -0.04 1.89 2.19 1avrA1 ILE 284 HG12 0.08 0.05 0.08 -0.04 1.49 1.65 1avrA1 ILE 284 HG13 0.07 0.05 0.04 -0.04 1.21 1.32 1avrA1 ILE 284 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 1avrA1 ILE 284 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 1avrA1 ARG 285 H -0.03 0.42 -0.35 -0.55 8.46 7.95 1avrA1 ARG 285 HA -0.04 -0.05 0.33 -0.75 4.34 3.81 1avrA1 ARG 285 HB2 -0.25 0.20 0.27 -0.04 1.90 2.07 1avrA1 ARG 285 HB3 -0.22 -0.04 0.02 -0.04 1.80 1.52 1avrA1 ARG 285 HG2 -0.12 -0.17 0.09 -0.04 1.67 1.42 1avrA1 ARG 285 HG3 -0.09 0.04 0.10 -0.04 1.67 1.69 1avrA1 ARG 285 HD2 -0.06 0.17 0.06 -0.04 3.22 3.35 1avrA1 ARG 285 HD3 -0.12 -0.01 0.04 -0.04 3.22 3.10 1avrA1 LYS 286 H -0.06 0.35 -0.33 -0.55 8.42 7.82 1avrA1 LYS 286 HA -0.04 0.05 0.45 -0.75 4.32 4.03 1avrA1 LYS 286 HB2 0.01 0.11 0.19 -0.04 1.87 2.14 1avrA1 LYS 286 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.77 1avrA1 LYS 286 HG2 -0.28 -0.02 0.02 -0.04 1.46 1.14 1avrA1 LYS 286 HG3 -0.06 0.01 0.01 -0.04 1.46 1.38 1avrA1 LYS 286 HD2 0.04 -0.02 0.01 -0.04 1.69 1.67 1avrA1 LYS 286 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.58 1avrA1 LYS 286 HE2 -0.48 0.04 -0.02 -0.04 2.99 2.49 1avrA1 LYS 286 HE3 0.16 -0.02 -0.02 -0.04 2.99 3.07 1avrA1 GLU 287 H 0.04 0.58 -0.02 -0.55 8.60 8.65 1avrA1 GLU 287 HA -0.01 0.03 0.42 -0.75 4.29 3.97 1avrA1 GLU 287 HB2 0.07 0.12 0.04 -0.04 2.09 2.27 1avrA1 GLU 287 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 1avrA1 GLU 287 HG2 0.04 0.16 -0.00 -0.04 2.34 2.50 1avrA1 GLU 287 HG3 0.05 -0.17 -0.20 -0.04 2.34 1.98 1avrA1 PHE 288 H 0.21 0.66 -0.16 -0.55 8.34 8.50 1avrA1 PHE 288 HA 0.21 0.00 0.28 -0.75 4.62 4.36 1avrA1 PHE 288 HB2 0.08 0.10 0.09 -0.04 3.15 3.38 1avrA1 PHE 288 HB3 0.05 0.09 0.05 -0.04 3.06 3.20 1avrA1 PHE 288 HD2 0.10 0.14 -0.21 -0.04 7.28 7.27 1avrA1 PHE 288 HE2 0.04 -0.00 -0.31 -0.04 7.38 7.07 1avrA1 PHE 288 HZ 0.06 0.03 -0.12 -0.04 7.32 7.26 1avrA1 ARG 289 H 0.18 0.40 -0.27 -0.55 8.46 8.21 1avrA1 ARG 289 HA 0.20 0.35 0.55 -0.75 4.34 4.68 1avrA1 ARG 289 HB2 0.08 -0.05 0.16 -0.04 1.90 2.06 1avrA1 ARG 289 HB3 0.04 0.13 0.25 -0.04 1.80 2.18 1avrA1 ARG 289 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1avrA1 ARG 289 HG3 0.01 0.01 -0.22 -0.04 1.67 1.43 1avrA1 ARG 289 HD2 0.09 0.10 -0.31 -0.04 3.22 3.05 1avrA1 ARG 289 HD3 0.03 -0.05 -0.16 -0.04 3.22 3.01 1avrA1 LYS 290 H -0.02 0.46 -0.15 -0.55 8.42 8.16 1avrA1 LYS 290 HA -0.06 0.06 0.18 -0.75 4.32 3.75 1avrA1 LYS 290 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.80 1avrA1 LYS 290 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 1avrA1 LYS 290 HG2 -0.07 0.08 0.11 -0.04 1.46 1.54 1avrA1 LYS 290 HG3 -0.12 0.01 -0.33 -0.04 1.46 0.98 1avrA1 LYS 290 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.52 1avrA1 LYS 290 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 1avrA1 LYS 290 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1avrA1 LYS 290 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1avrA1 ASN 291 H -0.27 0.39 -0.25 -0.55 8.53 7.85 1avrA1 ASN 291 HA -0.38 0.15 0.89 -0.75 4.76 4.67 1avrA1 ASN 291 HB2 -0.95 0.08 0.07 -0.04 2.88 2.05 1avrA1 ASN 291 HB3 -1.29 -0.06 -0.05 -0.04 2.79 1.36 1avrA1 ASN 291 HD21 -0.14 -0.09 -0.02 -0.04 7.03 6.74 1avrA1 ASN 291 HD22 -0.21 0.24 0.05 -0.04 7.74 7.78 1avrA1 PHE 292 H -0.38 0.55 0.02 -0.55 8.34 7.98 1avrA1 PHE 292 HA -0.40 0.13 0.71 -0.75 4.62 4.31 1avrA1 PHE 292 HB2 -0.89 0.19 0.12 -0.04 3.15 2.52 1avrA1 PHE 292 HB3 -0.67 -0.06 0.12 -0.04 3.06 2.41 1avrA1 PHE 292 HD2 -1.18 0.02 -0.00 -0.04 7.28 6.07 1avrA1 PHE 292 HE2 -0.48 -0.04 -0.22 -0.04 7.38 6.60 1avrA1 PHE 292 HZ -0.29 -0.05 -0.05 -0.04 7.32 6.89 1avrA1 ALA 293 H -0.10 0.21 -0.17 -0.55 8.40 7.79 1avrA1 ALA 293 HA -0.00 0.19 0.29 -0.75 4.34 4.07 1avrA1 ALA 293 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 1avrA1 THR 294 H 0.15 0.19 -0.47 -0.55 8.28 7.60 1avrA1 THR 294 HA 0.10 0.11 0.63 -0.75 4.39 4.48 1avrA1 THR 294 HB 0.13 0.10 -0.11 -0.04 4.32 4.40 1avrA1 THR 294 HG23 0.36 0.02 -0.24 -0.04 1.22 1.31 1avrA1 SER 295 H 0.11 0.12 0.11 -0.55 8.46 8.25 1avrA1 SER 295 HA 0.13 0.27 0.95 -0.75 4.49 5.09 1avrA1 SER 295 HB2 0.00 0.05 0.13 -0.04 3.95 4.09 1avrA1 SER 295 HB3 0.03 0.11 0.08 -0.04 3.93 4.11 1avrA1 LEU 296 H -0.18 0.28 0.14 -0.55 8.37 8.07 1avrA1 LEU 296 HA -0.97 0.11 0.30 -0.75 4.35 3.03 1avrA1 LEU 296 HB2 -0.68 0.05 0.09 -0.04 1.64 1.07 1avrA1 LEU 296 HB3 -0.24 0.05 0.13 -0.04 1.64 1.53 1avrA1 LEU 296 HG -0.24 -0.00 -0.18 -0.04 1.64 1.17 1avrA1 LEU 296 HD13 -0.52 -0.01 -0.04 -0.04 0.93 0.32 1avrA1 LEU 296 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.66 1avrA1 TYR 297 H 0.02 0.17 -0.25 -0.55 8.29 7.68 1avrA1 TYR 297 HA -0.11 0.07 0.13 -0.75 4.56 3.89 1avrA1 TYR 297 HB2 -0.08 0.25 0.04 -0.04 3.06 3.22 1avrA1 TYR 297 HB3 -0.06 -0.04 0.05 -0.04 2.98 2.89 1avrA1 TYR 297 HD2 -0.05 -0.04 -0.20 -0.04 7.15 6.82 1avrA1 TYR 297 HE2 -0.03 0.07 -0.12 -0.04 6.85 6.73 1avrA1 SER 298 H 0.10 0.13 -0.29 -0.55 8.46 7.85 1avrA1 SER 298 HA 0.05 0.07 0.20 -0.75 4.49 4.06 1avrA1 SER 298 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 1avrA1 SER 298 HB3 0.11 0.01 0.05 -0.04 3.93 4.06 1avrA1 MET 299 H -0.01 0.38 -0.32 -0.55 8.47 7.97 1avrA1 MET 299 HA 0.01 0.08 0.46 -0.75 4.52 4.31 1avrA1 MET 299 HB2 0.14 0.04 -0.01 -0.04 2.15 2.28 1avrA1 MET 299 HB3 -0.11 0.10 0.08 -0.04 2.03 2.07 1avrA1 MET 299 HG2 0.06 0.01 -0.11 -0.04 2.63 2.55 1avrA1 MET 299 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 1avrA1 MET 299 HE3 -0.26 0.02 -0.09 -0.04 2.10 1.74 1avrA1 ILE 300 H -0.14 0.56 -0.19 -0.55 8.25 7.93 1avrA1 ILE 300 HA -0.12 0.02 0.23 -0.75 4.18 3.55 1avrA1 ILE 300 HB -0.25 0.13 0.08 -0.04 1.89 1.81 1avrA1 ILE 300 HG12 -0.15 -0.06 -0.09 -0.04 1.49 1.14 1avrA1 ILE 300 HG13 -0.18 0.13 -0.04 -0.04 1.21 1.08 1avrA1 ILE 300 HG23 -0.23 -0.03 -0.27 -0.04 0.93 0.36 1avrA1 ILE 300 HD13 -0.16 -0.03 -0.18 -0.04 0.88 0.47 1avrA1 LYS 301 H -0.18 0.57 -0.13 -0.55 8.42 8.12 1avrA1 LYS 301 HA -0.17 -0.04 0.21 -0.75 4.32 3.57 1avrA1 LYS 301 HB2 -0.31 0.06 0.07 -0.04 1.87 1.65 1avrA1 LYS 301 HB3 -0.08 0.07 0.15 -0.04 1.79 1.89 1avrA1 LYS 301 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.30 1avrA1 LYS 301 HG3 -0.10 -0.07 0.02 -0.04 1.46 1.27 1avrA1 LYS 301 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1avrA1 LYS 301 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 1avrA1 LYS 301 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1avrA1 LYS 301 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 1avrA1 GLY 302 H -0.06 0.38 -0.45 -0.55 8.43 7.75 1avrA1 GLY 302 HA2 -0.02 0.02 0.48 -0.51 4.01 3.98 1avrA1 GLY 302 HA3 -0.02 0.00 0.29 -0.51 4.01 3.78 1avrA1 ASP 303 H -0.05 0.34 -0.17 -0.55 8.40 7.97 1avrA1 ASP 303 HA -0.02 0.15 0.87 -0.75 4.63 4.88 1avrA1 ASP 303 HB2 -0.04 0.19 0.06 -0.04 2.71 2.88 1avrA1 ASP 303 HB3 -0.02 -0.14 -0.14 -0.04 2.70 2.35 1avrA1 THR 304 H -0.05 0.49 -0.08 -0.55 8.28 8.09 1avrA1 THR 304 HA 0.08 0.12 0.91 -0.75 4.39 4.75 1avrA1 THR 304 HB 0.00 -0.20 -0.01 -0.04 4.32 4.08 1avrA1 THR 304 HG23 -0.06 0.00 -0.19 -0.04 1.22 0.93 1avrA1 SER 305 H 0.15 0.10 0.16 -0.55 8.46 8.32 1avrA1 SER 305 HA -0.01 0.34 0.96 -0.75 4.49 5.03 1avrA1 SER 305 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1avrA1 SER 305 HB3 0.01 0.15 -0.16 -0.04 3.93 3.88 1avrA1 GLY 306 H -0.02 0.24 0.15 -0.55 8.43 8.26 1avrA1 GLY 306 HA2 -0.05 0.14 0.27 -0.51 4.01 3.86 1avrA1 GLY 306 HA3 -0.04 0.03 0.52 -0.51 4.01 4.02 1avrA1 ASP 307 H -0.16 0.20 0.20 -0.55 8.40 8.09 1avrA1 ASP 307 HA -0.20 0.12 0.47 -0.75 4.63 4.26 1avrA1 ASP 307 HB2 -0.82 -0.02 0.13 -0.04 2.71 1.95 1avrA1 ASP 307 HB3 -1.22 0.07 0.02 -0.04 2.70 1.53 1avrA1 TYR 308 H 0.06 0.12 -0.10 -0.55 8.29 7.82 1avrA1 TYR 308 HA 0.24 0.08 0.28 -0.75 4.56 4.40 1avrA1 TYR 308 HB2 0.10 -0.16 0.06 -0.04 3.06 3.02 1avrA1 TYR 308 HB3 0.00 0.24 0.18 -0.04 2.98 3.36 1avrA1 TYR 308 HD2 0.06 -0.01 -0.07 -0.04 7.15 7.09 1avrA1 TYR 308 HE2 0.02 0.07 -0.05 -0.04 6.85 6.85 1avrA1 LYS 309 H 0.02 0.25 -0.61 -0.55 8.42 7.52 1avrA1 LYS 309 HA -0.29 0.07 0.16 -0.75 4.32 3.51 1avrA1 LYS 309 HB2 -0.07 -0.09 -0.40 -0.04 1.87 1.27 1avrA1 LYS 309 HB3 -0.06 0.16 -0.25 -0.04 1.79 1.60 1avrA1 LYS 309 HG2 -0.16 -0.07 -0.26 -0.04 1.46 0.92 1avrA1 LYS 309 HG3 -0.12 0.22 -0.22 -0.04 1.46 1.29 1avrA1 LYS 309 HD2 -0.06 -0.19 -0.03 -0.04 1.69 1.37 1avrA1 LYS 309 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.37 1avrA1 LYS 309 HE2 -0.10 -0.05 -0.01 -0.04 2.99 2.79 1avrA1 LYS 309 HE3 -0.06 0.30 0.09 -0.04 2.99 3.28 1avrA1 LYS 310 H -0.07 0.31 -0.27 -0.55 8.42 7.83 1avrA1 LYS 310 HA -0.07 0.07 0.24 -0.75 4.32 3.79 1avrA1 LYS 310 HB2 -0.06 0.05 0.09 -0.04 1.87 1.91 1avrA1 LYS 310 HB3 -0.03 0.01 -0.07 -0.04 1.79 1.66 1avrA1 LYS 310 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.37 1avrA1 LYS 310 HG3 -0.07 0.17 -0.01 -0.04 1.46 1.51 1avrA1 LYS 310 HD2 -0.11 -0.13 -0.04 -0.04 1.69 1.37 1avrA1 LYS 310 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 1avrA1 LYS 310 HE2 -0.04 0.06 -0.06 -0.04 2.99 2.90 1avrA1 LYS 310 HE3 -0.06 -0.06 -0.19 -0.04 2.99 2.64 1avrA1 ALA 311 H 0.01 0.50 -0.26 -0.55 8.40 8.10 1avrA1 ALA 311 HA 0.04 0.08 0.40 -0.75 4.34 4.10 1avrA1 ALA 311 HB3 0.18 0.01 0.04 -0.04 1.41 1.60 1avrA1 LEU 312 H -0.13 0.41 -0.24 -0.55 8.37 7.87 1avrA1 LEU 312 HA -0.10 0.03 0.30 -0.75 4.35 3.83 1avrA1 LEU 312 HB2 -0.34 0.22 0.10 -0.04 1.64 1.59 1avrA1 LEU 312 HB3 -0.25 0.05 -0.11 -0.04 1.64 1.29 1avrA1 LEU 312 HG -0.20 0.00 -0.11 -0.04 1.64 1.30 1avrA1 LEU 312 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.65 1avrA1 LEU 312 HD23 -0.67 -0.01 -0.15 -0.04 0.89 0.02 1avrA1 LEU 313 H -0.15 0.53 -0.21 -0.55 8.37 7.99 1avrA1 LEU 313 HA -0.22 -0.00 0.44 -0.75 4.35 3.81 1avrA1 LEU 313 HB2 -0.14 0.07 0.08 -0.04 1.64 1.61 1avrA1 LEU 313 HB3 -0.31 -0.02 0.01 -0.04 1.64 1.27 1avrA1 LEU 313 HG -0.28 0.28 -0.01 -0.04 1.64 1.58 1avrA1 LEU 313 HD13 -0.34 -0.03 -0.10 -0.04 0.93 0.43 1avrA1 LEU 313 HD23 -0.73 -0.04 -0.08 -0.04 0.89 0.00 1avrA1 LEU 314 H -0.02 0.39 -0.31 -0.55 8.37 7.88 1avrA1 LEU 314 HA 0.05 0.04 0.41 -0.75 4.35 4.10 1avrA1 LEU 314 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 1avrA1 LEU 314 HB3 0.02 0.02 -0.02 -0.04 1.64 1.61 1avrA1 LEU 314 HG 0.01 0.09 0.03 -0.04 1.64 1.74 1avrA1 LEU 314 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 1avrA1 LEU 314 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1avrA1 LEU 315 H -0.02 0.45 -0.05 -0.55 8.37 8.21 1avrA1 LEU 315 HA 0.00 0.09 0.49 -0.75 4.35 4.18 1avrA1 LEU 315 HB2 -0.04 0.05 0.07 -0.04 1.64 1.68 1avrA1 LEU 315 HB3 -0.02 -0.06 -0.21 -0.04 1.64 1.31 1avrA1 LEU 315 HG -0.02 0.07 0.01 -0.04 1.64 1.65 1avrA1 LEU 315 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.68 1avrA1 LEU 315 HD23 -0.02 0.01 0.03 -0.04 0.89 0.88 1avrA1 CYS 316 H -0.00 0.36 -0.40 -0.55 8.50 7.92 1avrA1 CYS 316 HA 0.00 -0.01 0.53 -0.75 4.58 4.34 1avrA1 CYS 316 HB2 -0.05 0.02 0.04 -0.04 2.97 2.94 1avrA1 CYS 316 HB3 0.05 0.08 0.15 -0.04 2.97 3.21 1avrA1 GLY 317 H 0.13 0.55 -0.02 -0.55 8.43 8.55 1avrA1 GLY 317 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 1avrA1 GLY 317 HA3 0.05 0.14 0.73 -0.51 4.01 4.42 1avrA1 GLU 318 H -0.01 0.13 -0.20 -0.55 8.60 7.97 1avrA1 GLU 318 HA -0.42 0.18 0.79 -0.75 4.29 4.08 1avrA1 GLU 318 HB2 -0.10 -0.12 -0.04 -0.04 2.09 1.79 1avrA1 GLU 318 HB3 -0.15 0.09 0.03 -0.04 1.99 1.93 1avrA1 GLU 318 HG2 -0.06 -0.06 -0.04 -0.04 2.34 2.13 1avrA1 GLU 318 HG3 -0.07 0.29 -0.31 -0.04 2.34 2.21