============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 5 1.000 47.175 37.936 16.919 -99.200 -91.000 TYR 12 0.840 61.983 29.735 19.570 -99.200 -91.000 PHE 23 1.000 60.964 10.620 17.903 -99.200 -91.000 PHE 27 1.000 62.569 18.006 20.845 -99.200 -91.000 HIS 31 0.900 64.226 34.006 17.601 -99.200 -91.000 PHE 52 1.000 45.888 22.355 24.116 -99.200 -91.000 HIS 68 0.900 58.683 36.288 42.182 -99.200 -91.000 TYR 85 0.840 57.083 21.213 20.062 -99.200 -91.000 PHE 88 1.000 57.958 26.497 29.903 -99.200 -91.000 PHE 90 1.000 68.802 25.451 28.606 -99.200 -91.000 HIS 93 0.900 73.288 24.329 36.395 -99.200 -91.000 PHE 106 1.000 73.937 22.752 46.456 -99.200 -91.000 TYR 123 0.840 54.376 36.614 50.088 -99.200 -91.000 TYR 124 0.840 54.191 36.082 41.435 -99.200 -91.000 HIS 126 0.900 51.640 28.800 48.149 -99.200 -91.000 HIS 132 0.900 54.936 23.330 41.666 -99.200 -91.000 PHE 153 1.000 54.029 27.016 38.159 -99.200 -91.000 PHE 159 1.000 45.029 29.122 47.133 -99.200 -91.000 TYR 170 0.840 40.672 23.449 45.966 -99.200 -91.000 TRP 177 1.040 59.467 8.490 47.084 -99.200 -91.000 TRP6 177 1.020 61.437 8.325 45.794 -99.200 -91.000 TYR 178 0.840 59.991 15.267 46.906 -99.200 -91.000 TYR 190 0.840 44.375 19.929 47.741 -99.200 -91.000 TRP 197 1.040 55.190 17.117 53.577 -99.200 -91.000 TRP6 197 1.020 55.194 16.630 55.897 -99.200 -91.000 TRP 207 1.040 72.580 20.954 55.145 -99.200 -91.000 TRP6 207 1.020 70.735 22.415 55.371 -99.200 -91.000 HIS 220 0.900 57.381 2.117 52.846 -99.200 -91.000 TRP 237 1.040 46.150 17.264 61.722 -99.200 -91.000 TRP6 237 1.020 46.953 15.923 59.958 -99.200 -91.000 TYR 243 0.840 41.817 14.547 57.509 -99.200 -91.000 TYR 246 0.840 42.892 9.059 63.119 -99.200 -91.000 TYR 266 0.840 72.047 12.857 56.897 -99.200 -91.000 TYR 271 0.840 69.706 30.670 64.386 -99.200 -91.000 HIS 296 0.900 63.640 29.908 61.372 -99.200 -91.000 PHE 298 1.000 68.681 28.497 56.620 -99.200 -91.000 PHE 299 1.000 65.505 31.690 54.564 -99.200 -91.000 TRP 300 1.040 65.988 37.456 57.709 -99.200 -91.000 TRP6 300 1.020 66.541 39.151 56.167 -99.200 -91.000 HIS 315 0.900 77.462 21.135 36.347 -99.200 -91.000 PHE 320 1.000 90.212 11.892 31.895 -99.200 -91.000 TYR 322 0.840 82.159 16.807 37.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3miaA1 VAL 8 HA -0.02 -0.10 0.19 -0.75 4.13 3.46 3miaA1 VAL 8 HB -0.01 0.03 -0.12 -0.04 2.12 1.98 3miaA1 VAL 8 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 3miaA1 VAL 8 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 3miaA1 GLU 9 H -0.03 0.05 0.09 -0.55 8.60 8.16 3miaA1 GLU 9 HA -0.05 0.08 0.52 -0.75 4.29 4.09 3miaA1 GLU 9 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.11 3miaA1 GLU 9 HB3 -0.08 -0.02 0.00 -0.04 1.99 1.86 3miaA1 GLU 9 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.28 3miaA1 GLU 9 HG3 -0.05 -0.00 0.02 -0.04 2.34 2.27 3miaA1 CYS 10 H -0.08 0.11 0.01 -0.55 8.50 7.99 3miaA1 CYS 10 HA -0.08 0.09 0.55 -0.75 4.58 4.39 3miaA1 CYS 10 HB2 -0.03 0.13 -0.39 -0.04 2.97 2.65 3miaA1 CYS 10 HB3 -0.03 -0.00 0.14 -0.04 2.97 3.04 3miaA1 PRO 11 HA -0.22 0.11 0.52 -0.51 4.44 4.34 3miaA1 PRO 11 HB2 -0.88 0.06 -0.00 -0.04 2.28 1.42 3miaA1 PRO 11 HB3 -0.37 0.01 0.09 -0.04 2.02 1.71 3miaA1 PRO 11 HG2 -1.49 0.04 0.02 -0.04 2.03 0.56 3miaA1 PRO 11 HG3 -0.61 0.06 0.02 -0.04 2.03 1.46 3miaA1 PRO 11 HD2 -0.22 0.18 0.03 -0.04 3.68 3.63 3miaA1 PRO 11 HD3 -0.22 0.07 0.02 -0.04 3.65 3.47 3miaA1 PHE 12 H -0.23 0.10 -0.25 -0.55 8.34 7.41 3miaA1 PHE 12 HA -0.00 0.25 0.96 -0.75 4.62 5.08 3miaA1 PHE 12 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 3miaA1 PHE 12 HB3 -0.01 0.04 0.17 -0.04 3.06 3.22 3miaA1 PHE 12 HD2 -0.01 0.06 -0.08 -0.04 7.28 7.22 3miaA1 PHE 12 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3miaA1 PHE 12 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 3miaA1 CYS 13 H 0.03 0.29 -0.46 -0.55 8.50 7.81 3miaA1 CYS 13 HA 0.07 0.24 0.70 -0.75 4.58 4.83 3miaA1 CYS 13 HB2 0.05 0.02 -0.24 -0.04 2.97 2.76 3miaA1 CYS 13 HB3 0.02 -0.04 0.06 -0.04 2.97 2.97 3miaA1 ASP 14 H 0.06 0.14 0.01 -0.55 8.40 8.07 3miaA1 ASP 14 HA 0.01 0.09 0.42 -0.75 4.63 4.40 3miaA1 ASP 14 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 3miaA1 ASP 14 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 3miaA1 GLU 15 H 0.00 0.09 0.22 -0.55 8.60 8.37 3miaA1 GLU 15 HA 0.03 0.42 0.73 -0.75 4.29 4.73 3miaA1 GLU 15 HB2 -0.02 -0.02 0.20 -0.04 2.09 2.21 3miaA1 GLU 15 HB3 -0.00 -0.10 0.17 -0.04 1.99 2.02 3miaA1 GLU 15 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 3miaA1 GLU 15 HG3 -0.00 0.06 0.10 -0.04 2.34 2.46 3miaA1 VAL 16 H 0.06 0.51 0.29 -0.55 8.24 8.55 3miaA1 VAL 16 HA 0.12 0.07 0.37 -0.75 4.13 3.93 3miaA1 VAL 16 HB 0.10 0.06 -0.03 -0.04 2.12 2.20 3miaA1 VAL 16 HG13 -0.18 0.01 -0.13 -0.04 0.97 0.63 3miaA1 VAL 16 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 3miaA1 SER 17 H -0.02 -0.00 -0.65 -0.55 8.46 7.24 3miaA1 SER 17 HA -0.06 0.18 0.37 -0.75 4.49 4.22 3miaA1 SER 17 HB2 -0.07 0.03 -0.11 -0.04 3.95 3.76 3miaA1 SER 17 HB3 -0.05 0.04 0.07 -0.04 3.93 3.95 3miaA1 LYS 18 H -0.13 0.30 -0.30 -0.55 8.42 7.73 3miaA1 LYS 18 HA -0.29 0.03 0.39 -0.75 4.32 3.70 3miaA1 LYS 18 HB2 -0.74 -0.09 0.03 -0.04 1.87 1.02 3miaA1 LYS 18 HB3 -0.26 -0.00 0.08 -0.04 1.79 1.56 3miaA1 LYS 18 HG2 -0.15 0.17 0.05 -0.04 1.46 1.49 3miaA1 LYS 18 HG3 -0.73 -0.03 -0.15 -0.04 1.46 0.51 3miaA1 LYS 18 HD2 -0.08 -0.05 0.01 -0.04 1.69 1.53 3miaA1 LYS 18 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 3miaA1 LYS 18 HE2 -0.16 -0.02 -0.11 -0.04 2.99 2.66 3miaA1 LYS 18 HE3 -0.07 -0.04 -0.04 -0.04 2.99 2.80 3miaA1 TYR 19 H -0.11 0.35 -0.56 -0.55 8.29 7.42 3miaA1 TYR 19 HA -0.15 0.17 0.79 -0.75 4.56 4.61 3miaA1 TYR 19 HB2 -0.14 0.13 -0.04 -0.04 3.06 2.97 3miaA1 TYR 19 HB3 -0.11 -0.05 -0.25 -0.04 2.98 2.53 3miaA1 TYR 19 HD2 -0.04 0.02 -0.37 -0.04 7.15 6.71 3miaA1 TYR 19 HE2 0.10 0.01 -0.18 -0.04 6.85 6.74 3miaA1 GLU 20 H 0.02 0.57 0.26 -0.55 8.60 8.91 3miaA1 GLU 20 HA -0.06 0.14 0.89 -0.75 4.29 4.51 3miaA1 GLU 20 HB2 -0.05 0.02 0.01 -0.04 2.09 2.03 3miaA1 GLU 20 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.03 3miaA1 GLU 20 HG2 -0.04 0.09 -0.03 -0.04 2.34 2.32 3miaA1 GLU 20 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 3miaA1 LYS 21 H -0.10 0.14 0.11 -0.55 8.42 8.01 3miaA1 LYS 21 HA -0.07 0.07 0.49 -0.75 4.32 4.05 3miaA1 LYS 21 HB2 -0.11 0.01 0.03 -0.04 1.87 1.76 3miaA1 LYS 21 HB3 -0.15 0.00 0.03 -0.04 1.79 1.63 3miaA1 LYS 21 HG2 -0.32 -0.01 -0.09 -0.04 1.46 1.00 3miaA1 LYS 21 HG3 -0.24 0.02 0.05 -0.04 1.46 1.25 3miaA1 LYS 21 HD2 -0.64 0.00 -0.06 -0.04 1.69 0.95 3miaA1 LYS 21 HD3 -1.52 -0.00 -0.08 -0.04 1.68 0.03 3miaA1 LYS 21 HE2 -0.60 0.00 -0.11 -0.04 2.99 2.24 3miaA1 LYS 21 HE3 -0.38 0.01 -0.07 -0.04 2.99 2.51 3miaA1 LEU 22 H 0.03 0.54 0.44 -0.55 8.37 8.83 3miaA1 LEU 22 HA 0.01 0.21 1.00 -0.75 4.35 4.82 3miaA1 LEU 22 HB2 -0.03 -0.02 -0.12 -0.04 1.64 1.43 3miaA1 LEU 22 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 3miaA1 LEU 22 HG -0.03 0.08 -0.17 -0.04 1.64 1.48 3miaA1 LEU 22 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.66 3miaA1 LEU 22 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.77 3miaA1 ALA 23 H 0.10 0.27 0.35 -0.55 8.40 8.57 3miaA1 ALA 23 HA 0.08 0.10 0.45 -0.75 4.34 4.22 3miaA1 ALA 23 HB3 0.04 0.06 -0.00 -0.04 1.41 1.46 3miaA1 LYS 24 H 0.04 0.21 0.21 -0.55 8.42 8.32 3miaA1 LYS 24 HA -0.18 0.20 0.95 -0.75 4.32 4.53 3miaA1 LYS 24 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.82 3miaA1 LYS 24 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.87 3miaA1 LYS 24 HG2 -0.13 0.06 -0.21 -0.04 1.46 1.14 3miaA1 LYS 24 HG3 -0.37 -0.01 0.06 -0.04 1.46 1.09 3miaA1 LYS 24 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 3miaA1 LYS 24 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 3miaA1 LYS 24 HE2 -0.02 -0.10 0.03 -0.04 2.99 2.87 3miaA1 LYS 24 HE3 -0.02 0.23 0.17 -0.04 2.99 3.34 3miaA1 ILE 25 H -0.07 0.55 0.16 -0.55 8.25 8.34 3miaA1 ILE 25 HA 0.04 0.11 0.76 -0.75 4.18 4.33 3miaA1 ILE 25 HB 0.03 -0.04 0.04 -0.04 1.89 1.87 3miaA1 ILE 25 HG12 0.16 0.04 -0.19 -0.04 1.49 1.46 3miaA1 ILE 25 HG13 0.09 -0.07 -0.26 -0.04 1.21 0.93 3miaA1 ILE 25 HG23 0.05 0.01 -0.10 -0.04 0.93 0.84 3miaA1 ILE 25 HD13 0.24 0.01 -0.20 -0.04 0.88 0.89 3miaA1 GLY 26 H 0.01 0.19 0.12 -0.55 8.43 8.21 3miaA1 GLY 26 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 3miaA1 GLY 26 HA3 -0.01 0.10 0.57 -0.51 4.01 4.15 3miaA1 GLN 27 H -0.01 0.14 0.03 -0.55 8.47 8.09 3miaA1 GLN 27 HA -0.01 0.24 0.91 -0.75 4.36 4.75 3miaA1 GLN 27 HB2 -0.00 -0.05 0.19 -0.04 2.15 2.25 3miaA1 GLN 27 HB3 0.00 0.05 0.17 -0.04 2.02 2.20 3miaA1 GLN 27 HG2 0.01 -0.07 -0.15 -0.04 2.40 2.15 3miaA1 GLN 27 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 3miaA1 GLN 27 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 3miaA1 GLN 27 HE22 0.01 -0.04 -0.09 -0.04 7.69 7.53 3miaA1 GLY 28 H -0.03 0.21 -0.26 -0.55 8.43 7.80 3miaA1 GLY 28 HA2 -0.01 0.17 0.78 -0.51 4.01 4.44 3miaA1 GLY 28 HA3 -0.02 -0.07 0.36 -0.51 4.01 3.76 3miaA1 THR 29 H -0.00 0.02 0.09 -0.55 8.28 7.83 3miaA1 THR 29 HA 0.04 0.21 0.50 -0.75 4.39 4.39 3miaA1 THR 29 HB 0.07 -0.08 0.14 -0.04 4.32 4.41 3miaA1 THR 29 HG23 0.02 0.02 0.01 -0.04 1.22 1.22 3miaA1 PHE 30 H 0.20 0.11 0.09 -0.55 8.34 8.18 3miaA1 PHE 30 HA 0.00 0.11 0.33 -0.75 4.62 4.30 3miaA1 PHE 30 HB2 0.02 0.02 0.13 -0.04 3.15 3.28 3miaA1 PHE 30 HB3 0.04 -0.10 0.12 -0.04 3.06 3.08 3miaA1 PHE 30 HD2 0.04 0.01 0.00 -0.04 7.28 7.29 3miaA1 PHE 30 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 3miaA1 PHE 30 HZ 0.06 0.01 -0.04 -0.04 7.32 7.31 3miaA1 GLY 31 H 0.04 0.07 -0.16 -0.55 8.43 7.83 3miaA1 GLY 31 HA2 -0.27 0.26 0.78 -0.51 4.01 4.27 3miaA1 GLY 31 HA3 0.05 0.02 0.26 -0.51 4.01 3.82 3miaA1 GLU 32 H -0.15 0.33 -0.36 -0.55 8.60 7.88 3miaA1 GLU 32 HA 0.05 0.12 0.58 -0.75 4.29 4.28 3miaA1 GLU 32 HB2 -0.03 -0.08 0.06 -0.04 2.09 2.00 3miaA1 GLU 32 HB3 -0.05 -0.01 0.17 -0.04 1.99 2.06 3miaA1 GLU 32 HG2 0.02 0.08 0.01 -0.04 2.34 2.40 3miaA1 GLU 32 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3miaA1 VAL 33 H -0.16 0.15 0.12 -0.55 8.24 7.81 3miaA1 VAL 33 HA 0.10 0.41 1.27 -0.75 4.13 5.16 3miaA1 VAL 33 HB -0.03 0.09 0.18 -0.04 2.12 2.31 3miaA1 VAL 33 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.79 3miaA1 VAL 33 HG23 0.04 -0.03 -0.07 -0.04 0.95 0.85 3miaA1 PHE 34 H 0.25 0.76 0.36 -0.55 8.34 9.16 3miaA1 PHE 34 HA 0.02 0.21 1.28 -0.75 4.62 5.38 3miaA1 PHE 34 HB2 -0.09 -0.09 0.03 -0.04 3.15 2.95 3miaA1 PHE 34 HB3 -0.05 0.08 -0.01 -0.04 3.06 3.04 3miaA1 PHE 34 HD2 -0.02 0.05 -0.19 -0.04 7.28 7.08 3miaA1 PHE 34 HE2 0.02 0.10 -0.17 -0.04 7.38 7.29 3miaA1 PHE 34 HZ -0.16 -0.02 -0.07 -0.04 7.32 7.03 3miaA1 LYS 35 H 0.15 0.69 0.36 -0.55 8.42 9.06 3miaA1 LYS 35 HA 0.10 0.19 0.83 -0.75 4.32 4.69 3miaA1 LYS 35 HB2 0.07 0.00 0.01 -0.04 1.87 1.92 3miaA1 LYS 35 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.72 3miaA1 LYS 35 HG2 -0.29 0.04 -0.06 -0.04 1.46 1.11 3miaA1 LYS 35 HG3 -0.73 0.05 0.09 -0.04 1.46 0.83 3miaA1 LYS 35 HD2 -0.25 0.01 -0.05 -0.04 1.69 1.36 3miaA1 LYS 35 HD3 -0.17 -0.02 -0.10 -0.04 1.68 1.35 3miaA1 LYS 35 HE2 -0.44 0.02 -0.06 -0.04 2.99 2.46 3miaA1 LYS 35 HE3 -1.30 -0.01 -0.04 -0.04 2.99 1.59 3miaA1 ALA 36 H -0.06 0.56 0.33 -0.55 8.40 8.69 3miaA1 ALA 36 HA -0.03 0.16 0.66 -0.75 4.34 4.38 3miaA1 ALA 36 HB3 -0.05 -0.01 -0.34 -0.04 1.41 0.97 3miaA1 ARG 37 H 0.03 0.50 0.22 -0.55 8.46 8.66 3miaA1 ARG 37 HA 0.10 0.33 0.91 -0.75 4.34 4.93 3miaA1 ARG 37 HB2 0.04 0.09 -0.15 -0.04 1.90 1.84 3miaA1 ARG 37 HB3 -0.01 -0.02 -0.18 -0.04 1.80 1.55 3miaA1 ARG 37 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 3miaA1 ARG 37 HG3 0.02 -0.01 -0.38 -0.04 1.67 1.26 3miaA1 ARG 37 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.06 3miaA1 ARG 37 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.09 3miaA1 HIS 38 H 0.26 0.51 0.03 -0.55 8.41 8.66 3miaA1 HIS 38 HA -0.19 0.17 0.53 -0.75 4.63 4.39 3miaA1 HIS 38 HB2 0.15 0.16 0.11 -0.04 3.26 3.64 3miaA1 HIS 38 HB3 0.01 -0.34 0.19 -0.04 3.20 3.02 3miaA1 HIS 38 HD2 -0.26 0.05 -0.08 -0.04 6.97 6.65 3miaA1 HIS 38 HE1 -0.10 0.07 0.02 -0.04 7.75 7.69 3miaA1 ARG 39 H -0.38 0.75 0.41 -0.55 8.46 8.69 3miaA1 ARG 39 HA -0.04 0.07 0.34 -0.75 4.34 3.95 3miaA1 ARG 39 HB2 -0.22 0.03 0.19 -0.04 1.90 1.85 3miaA1 ARG 39 HB3 -0.08 -0.03 0.05 -0.04 1.80 1.69 3miaA1 ARG 39 HG2 -0.07 -0.06 0.03 -0.04 1.67 1.53 3miaA1 ARG 39 HG3 -0.13 0.01 0.03 -0.04 1.67 1.54 3miaA1 ARG 39 HD2 -0.17 0.03 0.02 -0.04 3.22 3.05 3miaA1 ARG 39 HD3 -0.09 -0.11 -0.02 -0.04 3.22 2.96 3miaA1 LYS 40 H 0.30 -0.07 -0.32 -0.55 8.42 7.77 3miaA1 LYS 40 HA 0.04 0.26 0.93 -0.75 4.32 4.80 3miaA1 LYS 40 HB2 0.18 -0.07 0.06 -0.04 1.87 2.00 3miaA1 LYS 40 HB3 0.05 0.04 0.02 -0.04 1.79 1.87 3miaA1 LYS 40 HG2 0.01 0.07 -0.23 -0.04 1.46 1.27 3miaA1 LYS 40 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 3miaA1 LYS 40 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 3miaA1 LYS 40 HD3 0.02 0.02 -0.02 -0.04 1.68 1.67 3miaA1 LYS 40 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.91 3miaA1 LYS 40 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3miaA1 THR 41 H 0.21 -0.03 0.05 -0.55 8.28 7.95 3miaA1 THR 41 HA -0.01 0.26 0.78 -0.75 4.39 4.67 3miaA1 THR 41 HB -0.06 0.04 0.10 -0.04 4.32 4.36 3miaA1 THR 41 HG23 -0.12 0.01 -0.02 -0.04 1.22 1.05 3miaA1 GLY 42 H 0.12 0.39 -0.10 -0.55 8.43 8.29 3miaA1 GLY 42 HA2 0.06 0.13 0.23 -0.51 4.01 3.92 3miaA1 GLY 42 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 3miaA1 GLN 43 H 0.08 -0.09 -0.42 -0.55 8.47 7.49 3miaA1 GLN 43 HA 0.05 0.08 0.37 -0.75 4.36 4.11 3miaA1 GLN 43 HB2 0.02 0.05 0.03 -0.04 2.15 2.21 3miaA1 GLN 43 HB3 0.13 -0.13 0.06 -0.04 2.02 2.04 3miaA1 GLN 43 HG2 0.11 0.08 -0.41 -0.04 2.40 2.14 3miaA1 GLN 43 HG3 0.07 0.03 0.01 -0.04 2.39 2.45 3miaA1 GLN 43 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 3miaA1 GLN 43 HE22 0.05 0.03 -0.03 -0.04 7.69 7.71 3miaA1 LYS 44 H 0.06 0.11 0.25 -0.55 8.42 8.29 3miaA1 LYS 44 HA -0.01 0.21 0.82 -0.75 4.32 4.59 3miaA1 LYS 44 HB2 0.08 -0.05 0.22 -0.04 1.87 2.08 3miaA1 LYS 44 HB3 -0.14 0.01 0.07 -0.04 1.79 1.68 3miaA1 LYS 44 HG2 -0.15 0.03 0.04 -0.04 1.46 1.35 3miaA1 LYS 44 HG3 -0.02 0.08 0.10 -0.04 1.46 1.58 3miaA1 LYS 44 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 3miaA1 LYS 44 HD3 -0.18 -0.00 -0.00 -0.04 1.68 1.45 3miaA1 LYS 44 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 3miaA1 LYS 44 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 3miaA1 VAL 45 H 0.01 0.65 0.42 -0.55 8.24 8.78 3miaA1 VAL 45 HA 0.14 0.11 1.05 -0.75 4.13 4.68 3miaA1 VAL 45 HB -0.11 0.02 0.06 -0.04 2.12 2.05 3miaA1 VAL 45 HG13 0.03 0.02 -0.33 -0.04 0.97 0.65 3miaA1 VAL 45 HG23 -0.34 0.01 -0.34 -0.04 0.95 0.23 3miaA1 ALA 46 H 0.15 0.39 0.19 -0.55 8.40 8.57 3miaA1 ALA 46 HA 0.20 0.29 0.98 -0.75 4.34 5.06 3miaA1 ALA 46 HB3 0.24 -0.02 -0.06 -0.04 1.41 1.53 3miaA1 LEU 47 H 0.11 0.63 0.23 -0.55 8.37 8.79 3miaA1 LEU 47 HA 0.04 0.25 0.78 -0.75 4.35 4.67 3miaA1 LEU 47 HB2 0.01 -0.06 0.08 -0.04 1.64 1.62 3miaA1 LEU 47 HB3 -0.33 0.01 -0.10 -0.04 1.64 1.18 3miaA1 LEU 47 HG -0.14 -0.02 -0.22 -0.04 1.64 1.22 3miaA1 LEU 47 HD13 -0.34 -0.00 -0.21 -0.04 0.93 0.33 3miaA1 LEU 47 HD23 -0.37 0.00 -0.23 -0.04 0.89 0.25 3miaA1 LYS 48 H 0.25 0.68 0.31 -0.55 8.42 9.10 3miaA1 LYS 48 HA 0.24 0.21 1.03 -0.75 4.32 5.05 3miaA1 LYS 48 HB2 0.37 0.00 -0.09 -0.04 1.87 2.12 3miaA1 LYS 48 HB3 0.36 -0.08 0.19 -0.04 1.79 2.22 3miaA1 LYS 48 HG2 0.14 0.10 -0.13 -0.04 1.46 1.54 3miaA1 LYS 48 HG3 0.12 -0.02 -0.04 -0.04 1.46 1.48 3miaA1 LYS 48 HD2 0.12 -0.03 -0.05 -0.04 1.69 1.70 3miaA1 LYS 48 HD3 0.31 -0.02 -0.04 -0.04 1.68 1.88 3miaA1 LYS 48 HE2 0.08 0.05 -0.05 -0.04 2.99 3.03 3miaA1 LYS 48 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 3miaA1 LYS 49 H 0.31 0.71 0.27 -0.55 8.42 9.16 3miaA1 LYS 49 HA -0.09 0.06 0.63 -0.75 4.32 4.16 3miaA1 LYS 49 HB2 0.28 0.03 0.13 -0.04 1.87 2.26 3miaA1 LYS 49 HB3 0.11 -0.03 0.25 -0.04 1.79 2.08 3miaA1 LYS 49 HG2 -0.11 -0.02 -0.52 -0.04 1.46 0.77 3miaA1 LYS 49 HG3 -0.45 0.01 -0.00 -0.04 1.46 0.98 3miaA1 LYS 49 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.54 3miaA1 LYS 49 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3miaA1 LYS 49 HE2 -0.06 -0.08 -0.06 -0.04 2.99 2.75 3miaA1 LYS 49 HE3 -0.14 0.03 -0.02 -0.04 2.99 2.82 3miaA1 VAL 50 H -0.11 0.70 0.42 -0.55 8.24 8.70 3miaA1 VAL 50 HA -0.03 -0.01 0.54 -0.75 4.13 3.88 3miaA1 VAL 50 HB -0.07 -0.02 0.27 -0.04 2.12 2.25 3miaA1 VAL 50 HG13 -0.40 -0.01 -0.10 -0.04 0.97 0.42 3miaA1 VAL 50 HG23 0.10 0.00 0.00 -0.04 0.95 1.02 3miaA1 LEU 51 H -0.06 0.12 0.25 -0.55 8.37 8.13 3miaA1 LEU 51 HA -0.06 0.09 0.57 -0.75 4.35 4.20 3miaA1 LEU 51 HB2 -0.04 -0.00 0.18 -0.04 1.64 1.74 3miaA1 LEU 51 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 3miaA1 LEU 51 HG -0.01 0.22 0.04 -0.04 1.64 1.85 3miaA1 LEU 51 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3miaA1 LEU 51 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 3miaA1 MET 52 H -0.05 0.17 0.07 -0.55 8.47 8.11 3miaA1 MET 52 HA -0.07 0.14 0.69 -0.75 4.52 4.53 3miaA1 MET 52 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 3miaA1 MET 52 HB3 -0.06 0.00 0.04 -0.04 2.03 1.98 3miaA1 MET 52 HG2 -0.20 0.08 -0.05 -0.04 2.63 2.41 3miaA1 MET 52 HG3 -0.18 0.02 -0.66 -0.04 2.56 1.70 3miaA1 MET 52 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 3miaA1 GLU 53 H -0.03 0.11 0.01 -0.55 8.60 8.15 3miaA1 GLU 53 HA -0.00 0.15 0.57 -0.75 4.29 4.26 3miaA1 GLU 53 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 3miaA1 GLU 53 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 3miaA1 GLU 53 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 3miaA1 GLU 53 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 3miaA1 ASN 54 H -0.02 0.01 -0.10 -0.55 8.53 7.88 3miaA1 ASN 54 HA -0.01 0.16 0.66 -0.75 4.76 4.82 3miaA1 ASN 54 HB2 -0.01 0.01 0.05 -0.04 2.88 2.88 3miaA1 ASN 54 HB3 -0.02 -0.03 0.16 -0.04 2.79 2.86 3miaA1 ASN 54 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 3miaA1 ASN 54 HD22 -0.01 0.00 0.01 -0.04 7.74 7.69 3miaA1 GLU 55 H -0.00 0.33 0.05 -0.55 8.60 8.43 3miaA1 GLU 55 HA -0.01 0.13 0.86 -0.75 4.29 4.52 3miaA1 GLU 55 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 3miaA1 GLU 55 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 3miaA1 GLU 55 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.22 3miaA1 GLU 55 HG3 -0.01 -0.06 -0.63 -0.04 2.34 1.60 3miaA1 LYS 56 H 0.00 0.11 0.04 -0.55 8.42 8.02 3miaA1 LYS 56 HA 0.01 0.13 0.47 -0.75 4.32 4.18 3miaA1 LYS 56 HB2 0.00 0.06 -0.33 -0.04 1.87 1.57 3miaA1 LYS 56 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.71 3miaA1 LYS 56 HG2 0.01 0.06 0.12 -0.04 1.46 1.60 3miaA1 LYS 56 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 3miaA1 LYS 56 HD2 0.01 -0.00 -0.14 -0.04 1.69 1.52 3miaA1 LYS 56 HD3 0.01 -0.03 0.09 -0.04 1.68 1.71 3miaA1 LYS 56 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 3miaA1 LYS 56 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3miaA1 GLU 57 H 0.01 0.18 0.08 -0.55 8.60 8.32 3miaA1 GLU 57 HA 0.02 0.17 0.65 -0.75 4.29 4.38 3miaA1 GLU 57 HB2 0.01 0.00 0.12 -0.04 2.09 2.19 3miaA1 GLU 57 HB3 0.02 0.03 0.20 -0.04 1.99 2.21 3miaA1 GLU 57 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 3miaA1 GLU 57 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 3miaA1 GLY 58 H 0.03 -0.01 -0.85 -0.55 8.43 7.05 3miaA1 GLY 58 HA2 0.05 0.01 0.21 -0.51 4.01 3.77 3miaA1 GLY 58 HA3 0.07 0.07 0.30 -0.51 4.01 3.93 3miaA1 PHE 59 H 0.22 0.07 0.11 -0.55 8.34 8.18 3miaA1 PHE 59 HA 0.00 0.04 0.34 -0.75 4.62 4.26 3miaA1 PHE 59 HB2 0.00 -0.02 0.14 -0.04 3.15 3.23 3miaA1 PHE 59 HB3 0.01 0.01 0.05 -0.04 3.06 3.08 3miaA1 PHE 59 HD2 0.00 0.00 -0.08 -0.04 7.28 7.17 3miaA1 PHE 59 HE2 -0.00 -0.02 -0.11 -0.04 7.38 7.20 3miaA1 PHE 59 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 3miaA1 PRO 60 HA -0.04 0.10 0.52 -0.51 4.44 4.51 3miaA1 PRO 60 HB2 -0.19 -0.26 0.24 -0.04 2.28 2.03 3miaA1 PRO 60 HB3 -0.09 0.05 0.20 -0.04 2.02 2.14 3miaA1 PRO 60 HG2 -0.26 0.18 0.17 -0.04 2.03 2.08 3miaA1 PRO 60 HG3 -0.14 0.13 0.19 -0.04 2.03 2.16 3miaA1 PRO 60 HD2 -0.97 0.03 0.19 -0.04 3.68 2.88 3miaA1 PRO 60 HD3 -0.31 0.14 0.16 -0.04 3.65 3.60 3miaA1 ILE 61 H 0.02 0.23 0.25 -0.55 8.25 8.21 3miaA1 ILE 61 HA 0.08 0.11 0.45 -0.75 4.18 4.07 3miaA1 ILE 61 HB 0.05 0.07 0.16 -0.04 1.89 2.13 3miaA1 ILE 61 HG12 0.04 0.02 -0.15 -0.04 1.49 1.36 3miaA1 ILE 61 HG13 0.05 -0.02 0.14 -0.04 1.21 1.33 3miaA1 ILE 61 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 3miaA1 ILE 61 HD13 0.03 0.01 0.02 -0.04 0.88 0.91 3miaA1 THR 62 H -0.00 -0.01 -0.44 -0.55 8.28 7.27 3miaA1 THR 62 HA 0.03 0.22 0.56 -0.75 4.39 4.44 3miaA1 THR 62 HB 0.00 -0.00 0.10 -0.04 4.32 4.37 3miaA1 THR 62 HG23 -0.04 -0.03 0.02 -0.04 1.22 1.14 3miaA1 ALA 63 H -0.04 0.16 -0.10 -0.55 8.40 7.87 3miaA1 ALA 63 HA 0.03 0.05 0.48 -0.75 4.34 4.14 3miaA1 ALA 63 HB3 -0.20 0.04 0.11 -0.04 1.41 1.32 3miaA1 LEU 64 H 0.15 0.46 -0.17 -0.55 8.37 8.27 3miaA1 LEU 64 HA 0.19 0.02 0.38 -0.75 4.35 4.18 3miaA1 LEU 64 HB2 0.11 0.10 0.07 -0.04 1.64 1.88 3miaA1 LEU 64 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 3miaA1 LEU 64 HG 0.44 0.14 -0.10 -0.04 1.64 2.09 3miaA1 LEU 64 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 3miaA1 LEU 64 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 3miaA1 ARG 65 H 0.07 0.31 -0.48 -0.55 8.46 7.81 3miaA1 ARG 65 HA 0.05 0.02 0.46 -0.75 4.34 4.12 3miaA1 ARG 65 HB2 0.05 0.14 0.11 -0.04 1.90 2.16 3miaA1 ARG 65 HB3 0.05 0.03 -0.03 -0.04 1.80 1.80 3miaA1 ARG 65 HG2 0.04 -0.10 0.05 -0.04 1.67 1.61 3miaA1 ARG 65 HG3 0.04 0.28 0.15 -0.04 1.67 2.10 3miaA1 ARG 65 HD2 0.04 0.02 0.04 -0.04 3.22 3.28 3miaA1 ARG 65 HD3 0.03 0.07 0.10 -0.04 3.22 3.38 3miaA1 GLU 66 H 0.08 0.31 -0.30 -0.55 8.60 8.14 3miaA1 GLU 66 HA 0.12 0.16 0.39 -0.75 4.29 4.20 3miaA1 GLU 66 HB2 0.09 0.16 0.17 -0.04 2.09 2.47 3miaA1 GLU 66 HB3 0.12 -0.01 0.13 -0.04 1.99 2.18 3miaA1 GLU 66 HG2 0.21 -0.05 -0.17 -0.04 2.34 2.28 3miaA1 GLU 66 HG3 0.17 0.05 -0.66 -0.04 2.34 1.87 3miaA1 ILE 67 H 0.10 0.57 -0.04 -0.55 8.25 8.33 3miaA1 ILE 67 HA 0.05 -0.03 0.29 -0.75 4.18 3.73 3miaA1 ILE 67 HB 0.07 0.07 0.10 -0.04 1.89 2.09 3miaA1 ILE 67 HG12 0.09 -0.08 0.00 -0.04 1.49 1.46 3miaA1 ILE 67 HG13 0.14 0.27 0.12 -0.04 1.21 1.70 3miaA1 ILE 67 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 3miaA1 ILE 67 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.92 3miaA1 LYS 68 H 0.04 0.55 -0.19 -0.55 8.42 8.26 3miaA1 LYS 68 HA 0.00 -0.01 0.37 -0.75 4.32 3.92 3miaA1 LYS 68 HB2 0.02 0.14 0.15 -0.04 1.87 2.15 3miaA1 LYS 68 HB3 0.02 0.06 0.08 -0.04 1.79 1.90 3miaA1 LYS 68 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.36 3miaA1 LYS 68 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 3miaA1 LYS 68 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 3miaA1 LYS 68 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 3miaA1 LYS 68 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3miaA1 LYS 68 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3miaA1 ILE 69 H 0.01 0.58 -0.28 -0.55 8.25 8.01 3miaA1 ILE 69 HA -0.04 0.03 0.43 -0.75 4.18 3.84 3miaA1 ILE 69 HB -0.01 0.17 0.18 -0.04 1.89 2.19 3miaA1 ILE 69 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.35 3miaA1 ILE 69 HG13 0.02 0.11 0.02 -0.04 1.21 1.31 3miaA1 ILE 69 HG23 -0.22 -0.03 -0.22 -0.04 0.93 0.42 3miaA1 ILE 69 HD13 0.08 -0.03 -0.23 -0.04 0.88 0.66 3miaA1 LEU 70 H -0.03 0.74 0.03 -0.55 8.37 8.56 3miaA1 LEU 70 HA -0.16 0.04 0.47 -0.75 4.35 3.95 3miaA1 LEU 70 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 3miaA1 LEU 70 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.56 3miaA1 LEU 70 HG 0.09 0.10 -0.03 -0.04 1.64 1.76 3miaA1 LEU 70 HD13 0.32 -0.06 -0.15 -0.04 0.93 1.00 3miaA1 LEU 70 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.90 3miaA1 GLN 71 H -0.02 0.60 -0.18 -0.55 8.47 8.33 3miaA1 GLN 71 HA -0.01 0.04 0.41 -0.75 4.36 4.05 3miaA1 GLN 71 HB2 -0.01 0.09 0.03 -0.04 2.15 2.21 3miaA1 GLN 71 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.93 3miaA1 GLN 71 HG2 -0.02 -0.08 -0.04 -0.04 2.40 2.22 3miaA1 GLN 71 HG3 -0.01 0.62 0.10 -0.04 2.39 3.06 3miaA1 GLN 71 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.81 3miaA1 GLN 71 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 3miaA1 LEU 72 H -0.03 0.19 -0.56 -0.55 8.37 7.43 3miaA1 LEU 72 HA -0.00 0.04 0.62 -0.75 4.35 4.26 3miaA1 LEU 72 HB2 -0.02 -0.06 0.08 -0.04 1.64 1.59 3miaA1 LEU 72 HB3 -0.04 0.14 0.21 -0.04 1.64 1.91 3miaA1 LEU 72 HG -0.04 0.00 -0.41 -0.04 1.64 1.15 3miaA1 LEU 72 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 3miaA1 LEU 72 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3miaA1 LEU 73 H -0.04 0.44 -0.02 -0.55 8.37 8.20 3miaA1 LEU 73 HA 0.22 0.03 0.67 -0.75 4.35 4.51 3miaA1 LEU 73 HB2 -0.13 0.03 0.16 -0.04 1.64 1.66 3miaA1 LEU 73 HB3 0.18 -0.11 -0.06 -0.04 1.64 1.61 3miaA1 LEU 73 HG -0.10 0.13 0.00 -0.04 1.64 1.63 3miaA1 LEU 73 HD13 -0.33 -0.04 -0.10 -0.04 0.93 0.41 3miaA1 LEU 73 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.63 3miaA1 LYS 74 H 0.26 0.22 0.12 -0.55 8.42 8.47 3miaA1 LYS 74 HA 0.03 0.20 0.87 -0.75 4.32 4.67 3miaA1 LYS 74 HB2 0.05 -0.03 0.14 -0.04 1.87 2.00 3miaA1 LYS 74 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 3miaA1 LYS 74 HG2 0.05 0.11 -0.49 -0.04 1.46 1.08 3miaA1 LYS 74 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.31 3miaA1 LYS 74 HD2 0.02 -0.13 -0.01 -0.04 1.69 1.53 3miaA1 LYS 74 HD3 0.03 0.20 0.06 -0.04 1.68 1.93 3miaA1 LYS 74 HE2 0.01 0.16 -0.16 -0.04 2.99 2.96 3miaA1 LYS 74 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 3miaA1 HIS 75 H -0.02 0.42 0.10 -0.55 8.41 8.37 3miaA1 HIS 75 HA -0.28 0.10 0.68 -0.75 4.63 4.37 3miaA1 HIS 75 HB2 -1.56 0.13 -0.35 -0.04 3.26 1.44 3miaA1 HIS 75 HB3 -0.41 -0.01 -0.10 -0.04 3.20 2.64 3miaA1 HIS 75 HD2 -0.55 0.07 0.04 -0.04 6.97 6.49 3miaA1 HIS 75 HE1 -0.04 0.03 -0.16 -0.04 7.75 7.54 3miaA1 GLU 76 H -0.64 0.17 0.12 -0.55 8.60 7.71 3miaA1 GLU 76 HA -0.10 0.06 0.32 -0.75 4.29 3.83 3miaA1 GLU 76 HB2 -0.37 -0.03 0.13 -0.04 2.09 1.78 3miaA1 GLU 76 HB3 -0.10 0.04 -0.08 -0.04 1.99 1.81 3miaA1 GLU 76 HG2 -0.13 -0.00 0.06 -0.04 2.34 2.23 3miaA1 GLU 76 HG3 -0.13 0.01 0.04 -0.04 2.34 2.21 3miaA1 ASN 77 H 0.57 -0.02 -0.51 -0.55 8.53 8.02 3miaA1 ASN 77 HA 0.07 0.55 1.04 -0.75 4.76 5.66 3miaA1 ASN 77 HB2 0.16 -0.06 0.01 -0.04 2.88 2.95 3miaA1 ASN 77 HB3 0.06 -0.05 0.06 -0.04 2.79 2.81 3miaA1 ASN 77 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.87 3miaA1 ASN 77 HD22 0.03 0.52 0.03 -0.04 7.74 8.28 3miaA1 VAL 78 H 0.10 0.74 -0.13 -0.55 8.24 8.40 3miaA1 VAL 78 HA 0.17 0.03 0.99 -0.75 4.13 4.57 3miaA1 VAL 78 HB 0.10 -0.05 0.05 -0.04 2.12 2.18 3miaA1 VAL 78 HG13 0.16 0.07 -0.09 -0.04 0.97 1.07 3miaA1 VAL 78 HG23 0.18 -0.05 -0.19 -0.04 0.95 0.85 3miaA1 VAL 79 H 0.16 0.72 0.14 -0.55 8.24 8.71 3miaA1 VAL 79 HA 0.07 -0.03 0.26 -0.75 4.13 3.67 3miaA1 VAL 79 HB 0.04 0.17 0.10 -0.04 2.12 2.39 3miaA1 VAL 79 HG13 0.19 -0.04 -0.18 -0.04 0.97 0.90 3miaA1 VAL 79 HG23 -0.11 -0.03 -0.02 -0.04 0.95 0.75 3miaA1 ASN 80 H 0.16 0.05 0.18 -0.55 8.53 8.38 3miaA1 ASN 80 HA 0.13 0.34 1.05 -0.75 4.76 5.52 3miaA1 ASN 80 HB2 0.07 0.11 0.01 -0.04 2.88 3.03 3miaA1 ASN 80 HB3 0.10 -0.16 0.17 -0.04 2.79 2.86 3miaA1 ASN 80 HD21 0.04 0.05 -0.21 -0.04 7.03 6.86 3miaA1 ASN 80 HD22 0.07 -0.16 -0.11 -0.04 7.74 7.49 3miaA1 LEU 81 H 0.09 0.35 0.10 -0.55 8.37 8.37 3miaA1 LEU 81 HA -0.30 0.04 0.65 -0.75 4.35 3.98 3miaA1 LEU 81 HB2 -0.10 -0.07 -0.04 -0.04 1.64 1.39 3miaA1 LEU 81 HB3 -0.02 0.13 0.03 -0.04 1.64 1.73 3miaA1 LEU 81 HG -0.11 0.03 -0.34 -0.04 1.64 1.19 3miaA1 LEU 81 HD13 -0.44 0.06 -0.01 -0.04 0.93 0.50 3miaA1 LEU 81 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.65 3miaA1 ILE 82 H -0.11 0.59 0.44 -0.55 8.25 8.62 3miaA1 ILE 82 HA 0.01 0.08 0.51 -0.75 4.18 4.02 3miaA1 ILE 82 HB -0.02 0.04 0.05 -0.04 1.89 1.91 3miaA1 ILE 82 HG12 0.04 0.00 -0.07 -0.04 1.49 1.42 3miaA1 ILE 82 HG13 0.04 -0.01 -0.15 -0.04 1.21 1.05 3miaA1 ILE 82 HG23 0.08 -0.02 -0.28 -0.04 0.93 0.67 3miaA1 ILE 82 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.71 3miaA1 GLU 83 H -0.08 0.31 0.23 -0.55 8.60 8.52 3miaA1 GLU 83 HA -0.01 0.17 0.44 -0.75 4.29 4.14 3miaA1 GLU 83 HB2 0.05 0.00 0.07 -0.04 2.09 2.17 3miaA1 GLU 83 HB3 0.05 0.14 -0.23 -0.04 1.99 1.92 3miaA1 GLU 83 HG2 0.10 -0.08 -0.19 -0.04 2.34 2.13 3miaA1 GLU 83 HG3 0.08 -0.02 -0.40 -0.04 2.34 1.96 3miaA1 ILE 84 H 0.02 0.28 0.15 -0.55 8.25 8.15 3miaA1 ILE 84 HA 0.01 0.22 1.08 -0.75 4.18 4.73 3miaA1 ILE 84 HB 0.01 0.01 0.16 -0.04 1.89 2.04 3miaA1 ILE 84 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.39 3miaA1 ILE 84 HG13 -0.02 -0.03 -0.20 -0.04 1.21 0.91 3miaA1 ILE 84 HG23 0.04 0.01 -0.13 -0.04 0.93 0.80 3miaA1 ILE 84 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3miaA1 CYS 85 H 0.09 0.54 0.25 -0.55 8.50 8.83 3miaA1 CYS 85 HA 0.08 0.24 0.82 -0.75 4.58 4.97 3miaA1 CYS 85 HB2 0.14 -0.04 -0.05 -0.04 2.97 2.97 3miaA1 CYS 85 HB3 0.12 -0.03 -0.05 -0.04 2.97 2.98 3miaA1 ARG 86 H 0.09 0.56 0.32 -0.55 8.46 8.87 3miaA1 ARG 86 HA 0.09 0.32 0.89 -0.75 4.34 4.89 3miaA1 ARG 86 HB2 0.04 0.01 -0.03 -0.04 1.90 1.88 3miaA1 ARG 86 HB3 0.04 0.03 -0.18 -0.04 1.80 1.66 3miaA1 ARG 86 HG2 0.04 0.11 -0.26 -0.04 1.67 1.52 3miaA1 ARG 86 HG3 0.04 -0.17 -0.29 -0.04 1.67 1.21 3miaA1 ARG 86 HD2 0.02 -0.04 -0.19 -0.04 3.22 2.97 3miaA1 ARG 86 HD3 0.02 0.00 -0.11 -0.04 3.22 3.09 3miaA1 THR 87 H 0.06 0.46 0.26 -0.55 8.28 8.51 3miaA1 THR 87 HA 0.05 0.01 0.91 -0.75 4.39 4.60 3miaA1 THR 87 HB 0.05 0.13 -0.04 -0.04 4.32 4.41 3miaA1 THR 87 HG23 0.12 -0.01 -0.07 -0.04 1.22 1.22 3miaA1 LYS 88 H 0.02 0.08 0.05 -0.55 8.42 8.02 3miaA1 LYS 88 HA 0.01 0.14 0.21 -0.75 4.32 3.92 3miaA1 LYS 88 HB2 0.00 0.07 0.09 -0.04 1.87 2.00 3miaA1 LYS 88 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 3miaA1 LYS 88 HG2 0.01 -0.10 0.13 -0.04 1.46 1.45 3miaA1 LYS 88 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 3miaA1 LYS 88 HD2 -0.00 0.05 0.04 -0.04 1.69 1.73 3miaA1 LYS 88 HD3 -0.00 0.01 0.05 -0.04 1.68 1.69 3miaA1 LYS 88 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 3miaA1 LYS 88 HE3 -0.00 0.01 0.02 -0.04 2.99 2.99 3miaA1 GLY 97 HA2 0.01 0.04 -0.38 -0.51 4.01 3.17 3miaA1 GLY 97 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 3miaA1 SER 98 H -0.01 0.16 0.15 -0.55 8.46 8.21 3miaA1 SER 98 HA -0.07 0.25 1.03 -0.75 4.49 4.95 3miaA1 SER 98 HB2 -0.16 -0.09 -0.04 -0.04 3.95 3.62 3miaA1 SER 98 HB3 -0.41 0.03 -0.02 -0.04 3.93 3.49 3miaA1 ILE 99 H -0.10 0.24 0.22 -0.55 8.25 8.07 3miaA1 ILE 99 HA 0.03 0.29 1.02 -0.75 4.18 4.76 3miaA1 ILE 99 HB 0.16 -0.05 0.17 -0.04 1.89 2.14 3miaA1 ILE 99 HG12 0.17 -0.02 -0.09 -0.04 1.49 1.51 3miaA1 ILE 99 HG13 0.26 -0.01 -0.03 -0.04 1.21 1.40 3miaA1 ILE 99 HG23 0.17 0.01 -0.10 -0.04 0.93 0.97 3miaA1 ILE 99 HD13 0.04 0.05 -0.14 -0.04 0.88 0.79 3miaA1 TYR 100 H 0.14 0.70 0.18 -0.55 8.29 8.75 3miaA1 TYR 100 HA 0.06 0.19 0.99 -0.75 4.56 5.05 3miaA1 TYR 100 HB2 0.02 -0.04 -0.12 -0.04 3.06 2.87 3miaA1 TYR 100 HB3 0.01 0.01 -0.24 -0.04 2.98 2.71 3miaA1 TYR 100 HD2 0.04 -0.03 -0.43 -0.04 7.15 6.70 3miaA1 TYR 100 HE2 0.08 0.06 -0.14 -0.04 6.85 6.81 3miaA1 LEU 101 H 0.18 0.66 0.30 -0.55 8.37 8.96 3miaA1 LEU 101 HA -0.07 0.15 0.85 -0.75 4.35 4.53 3miaA1 LEU 101 HB2 0.14 0.07 0.23 -0.04 1.64 2.03 3miaA1 LEU 101 HB3 -0.41 -0.00 -0.01 -0.04 1.64 1.18 3miaA1 LEU 101 HG -0.04 0.05 0.01 -0.04 1.64 1.62 3miaA1 LEU 101 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.88 3miaA1 LEU 101 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3miaA1 VAL 102 H -0.24 0.56 0.34 -0.55 8.24 8.36 3miaA1 VAL 102 HA -0.12 0.26 1.01 -0.75 4.13 4.53 3miaA1 VAL 102 HB -0.12 -0.09 0.16 -0.04 2.12 2.02 3miaA1 VAL 102 HG13 -0.42 0.00 -0.18 -0.04 0.97 0.34 3miaA1 VAL 102 HG23 -0.11 0.03 -0.25 -0.04 0.95 0.58 3miaA1 PHE 103 H 0.16 0.50 0.29 -0.55 8.34 8.73 3miaA1 PHE 103 HA 0.03 0.24 1.14 -0.75 4.62 5.27 3miaA1 PHE 103 HB2 0.03 -0.05 -0.07 -0.04 3.15 3.02 3miaA1 PHE 103 HB3 0.03 0.03 0.07 -0.04 3.06 3.15 3miaA1 PHE 103 HD2 0.05 0.13 -0.29 -0.04 7.28 7.14 3miaA1 PHE 103 HE2 0.08 0.02 -0.14 -0.04 7.38 7.31 3miaA1 PHE 103 HZ 0.08 -0.03 -0.10 -0.04 7.32 7.23 3miaA1 ASP 104 H 0.21 0.37 0.26 -0.55 8.40 8.69 3miaA1 ASP 104 HA 0.13 0.14 0.74 -0.75 4.63 4.89 3miaA1 ASP 104 HB2 0.09 -0.06 0.19 -0.04 2.71 2.89 3miaA1 ASP 104 HB3 0.08 0.06 0.03 -0.04 2.70 2.83 3miaA1 PHE 105 H 0.25 0.43 0.15 -0.55 8.34 8.62 3miaA1 PHE 105 HA 0.03 -0.01 0.19 -0.75 4.62 4.07 3miaA1 PHE 105 HB2 0.02 0.03 -0.42 -0.04 3.15 2.74 3miaA1 PHE 105 HB3 0.02 -0.01 -0.12 -0.04 3.06 2.91 3miaA1 PHE 105 HD2 0.00 -0.02 -0.23 -0.04 7.28 6.99 3miaA1 PHE 105 HE2 -0.03 -0.05 -0.13 -0.04 7.38 7.13 3miaA1 PHE 105 HZ -0.03 0.04 -0.07 -0.04 7.32 7.21 3miaA1 CYS 106 H -0.80 0.22 0.07 -0.55 8.50 7.44 3miaA1 CYS 106 HA -0.23 0.02 0.80 -0.75 4.58 4.42 3miaA1 CYS 106 HB2 -0.29 -0.00 0.00 -0.04 2.97 2.64 3miaA1 CYS 106 HB3 -0.18 -0.00 -0.26 -0.04 2.97 2.48 3miaA1 GLU 107 H -0.23 -0.06 0.16 -0.55 8.60 7.92 3miaA1 GLU 107 HA -0.22 0.06 0.32 -0.75 4.29 3.71 3miaA1 GLU 107 HB2 -0.12 -0.08 0.16 -0.04 2.09 2.00 3miaA1 GLU 107 HB3 -0.73 0.03 0.12 -0.04 1.99 1.36 3miaA1 GLU 107 HG2 -0.21 0.03 0.01 -0.04 2.34 2.12 3miaA1 GLU 107 HG3 -0.67 0.04 -0.15 -0.04 2.34 1.52 3miaA1 HIS 108 H -0.26 0.43 0.04 -0.55 8.41 8.08 3miaA1 HIS 108 HA -0.09 0.31 1.22 -0.75 4.63 5.32 3miaA1 HIS 108 HB2 -0.09 -0.01 -0.16 -0.04 3.26 2.95 3miaA1 HIS 108 HB3 -0.12 -0.02 0.07 -0.04 3.20 3.10 3miaA1 HIS 108 HD2 -0.50 0.04 -0.11 -0.04 6.97 6.35 3miaA1 HIS 108 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 3miaA1 ASP 109 H 0.05 0.19 0.20 -0.55 8.40 8.29 3miaA1 ASP 109 HA -0.03 0.22 0.95 -0.75 4.63 5.02 3miaA1 ASP 109 HB2 -0.04 0.11 0.03 -0.04 2.71 2.76 3miaA1 ASP 109 HB3 -0.05 0.06 -0.07 -0.04 2.70 2.60 3miaA1 LEU 110 H -0.03 0.97 0.35 -0.55 8.37 9.11 3miaA1 LEU 110 HA 0.02 0.02 0.33 -0.75 4.35 3.96 3miaA1 LEU 110 HB2 -0.05 0.09 0.15 -0.04 1.64 1.79 3miaA1 LEU 110 HB3 -0.05 0.07 0.21 -0.04 1.64 1.83 3miaA1 LEU 110 HG -0.07 -0.02 -0.15 -0.04 1.64 1.37 3miaA1 LEU 110 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 3miaA1 LEU 110 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.64 3miaA1 ALA 111 H -0.02 0.45 -0.25 -0.55 8.40 8.03 3miaA1 ALA 111 HA 0.03 0.06 0.27 -0.75 4.34 3.94 3miaA1 ALA 111 HB3 0.01 -0.05 -0.24 -0.04 1.41 1.10 3miaA1 GLY 112 H 0.02 0.10 -0.35 -0.55 8.43 7.65 3miaA1 GLY 112 HA2 0.03 0.01 0.34 -0.51 4.01 3.89 3miaA1 GLY 112 HA3 0.04 -0.00 0.31 -0.51 4.01 3.85 3miaA1 LEU 113 H 0.03 0.31 -0.07 -0.55 8.37 8.10 3miaA1 LEU 113 HA 0.01 0.03 0.41 -0.75 4.35 4.06 3miaA1 LEU 113 HB2 0.14 0.04 0.03 -0.04 1.64 1.82 3miaA1 LEU 113 HB3 -0.00 0.05 -0.07 -0.04 1.64 1.58 3miaA1 LEU 113 HG -0.07 -0.03 -0.07 -0.04 1.64 1.44 3miaA1 LEU 113 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 3miaA1 LEU 113 HD23 -0.41 0.00 -0.06 -0.04 0.89 0.39 3miaA1 LEU 114 H 0.08 0.45 -0.19 -0.55 8.37 8.17 3miaA1 LEU 114 HA 0.18 0.10 0.29 -0.75 4.35 4.17 3miaA1 LEU 114 HB2 0.04 -0.03 0.01 -0.04 1.64 1.63 3miaA1 LEU 114 HB3 0.04 0.02 -0.13 -0.04 1.64 1.52 3miaA1 LEU 114 HG 0.02 0.09 -0.03 -0.04 1.64 1.68 3miaA1 LEU 114 HD13 -0.04 -0.06 -0.24 -0.04 0.93 0.55 3miaA1 LEU 114 HD23 -0.07 0.04 -0.08 -0.04 0.89 0.73 3miaA1 SER 115 H 0.05 0.35 -0.25 -0.55 8.46 8.07 3miaA1 SER 115 HA 0.03 0.14 0.51 -0.75 4.49 4.42 3miaA1 SER 115 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 3miaA1 SER 115 HB3 0.03 -0.10 0.04 -0.04 3.93 3.86 3miaA1 ASN 116 H 0.03 0.36 -0.17 -0.55 8.53 8.20 3miaA1 ASN 116 HA -0.03 -0.04 0.52 -0.75 4.76 4.46 3miaA1 ASN 116 HB2 0.01 -0.02 0.14 -0.04 2.88 2.96 3miaA1 ASN 116 HB3 0.04 0.16 0.27 -0.04 2.79 3.21 3miaA1 ASN 116 HD21 0.11 0.01 -0.02 -0.04 7.03 7.09 3miaA1 ASN 116 HD22 0.18 0.02 0.03 -0.04 7.74 7.92 3miaA1 VAL 117 H -0.01 0.29 0.33 -0.55 8.24 8.31 3miaA1 VAL 117 HA 0.03 0.21 0.36 -0.75 4.13 3.97 3miaA1 VAL 117 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 3miaA1 VAL 117 HG13 0.03 -0.01 0.10 -0.04 0.97 1.04 3miaA1 VAL 117 HG23 0.03 0.09 0.13 -0.04 0.95 1.15 3miaA1 LEU 118 H -0.01 -0.03 -0.71 -0.55 8.37 7.07 3miaA1 LEU 118 HA 0.04 0.14 0.69 -0.75 4.35 4.47 3miaA1 LEU 118 HB2 -0.00 -0.05 0.00 -0.04 1.64 1.55 3miaA1 LEU 118 HB3 0.25 0.05 0.12 -0.04 1.64 2.02 3miaA1 LEU 118 HG -0.06 -0.09 -0.07 -0.04 1.64 1.37 3miaA1 LEU 118 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 3miaA1 LEU 118 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 3miaA1 VAL 119 H 0.01 0.57 -0.09 -0.55 8.24 8.17 3miaA1 VAL 119 HA -0.04 0.05 0.56 -0.75 4.13 3.95 3miaA1 VAL 119 HB -0.10 0.34 0.17 -0.04 2.12 2.50 3miaA1 VAL 119 HG13 -0.42 -0.04 -0.21 -0.04 0.97 0.26 3miaA1 VAL 119 HG23 0.08 -0.06 -0.06 -0.04 0.95 0.86 3miaA1 LYS 120 H -0.15 0.09 0.12 -0.55 8.42 7.93 3miaA1 LYS 120 HA -0.09 0.29 0.96 -0.75 4.32 4.72 3miaA1 LYS 120 HB2 -0.06 -0.08 0.06 -0.04 1.87 1.74 3miaA1 LYS 120 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.59 3miaA1 LYS 120 HG2 -0.02 0.12 -0.20 -0.04 1.46 1.31 3miaA1 LYS 120 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.29 3miaA1 LYS 120 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 3miaA1 LYS 120 HD3 -0.00 0.20 -0.37 -0.04 1.68 1.46 3miaA1 LYS 120 HE2 0.01 0.06 -0.10 -0.04 2.99 2.92 3miaA1 LYS 120 HE3 0.02 -0.11 -0.04 -0.04 2.99 2.82 3miaA1 PHE 121 H 0.07 0.31 0.14 -0.55 8.34 8.31 3miaA1 PHE 121 HA -0.06 0.02 0.88 -0.75 4.62 4.71 3miaA1 PHE 121 HB2 -0.15 0.14 0.16 -0.04 3.15 3.26 3miaA1 PHE 121 HB3 -0.19 -0.01 -0.06 -0.04 3.06 2.76 3miaA1 PHE 121 HD2 -0.11 0.02 -0.06 -0.04 7.28 7.09 3miaA1 PHE 121 HE2 -0.09 -0.00 -0.19 -0.04 7.38 7.06 3miaA1 PHE 121 HZ -0.10 -0.08 -0.15 -0.04 7.32 6.95 3miaA1 THR 122 H 0.09 0.05 0.14 -0.55 8.28 8.00 3miaA1 THR 122 HA 0.08 0.21 0.54 -0.75 4.39 4.47 3miaA1 THR 122 HB 0.05 0.05 0.16 -0.04 4.32 4.54 3miaA1 THR 122 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 3miaA1 LEU 123 H 0.10 0.18 0.20 -0.55 8.37 8.32 3miaA1 LEU 123 HA 0.20 0.17 0.41 -0.75 4.35 4.37 3miaA1 LEU 123 HB2 0.21 0.09 0.20 -0.04 1.64 2.09 3miaA1 LEU 123 HB3 0.12 -0.06 0.20 -0.04 1.64 1.85 3miaA1 LEU 123 HG 0.21 0.00 -0.15 -0.04 1.64 1.66 3miaA1 LEU 123 HD13 0.50 0.00 0.07 -0.04 0.93 1.46 3miaA1 LEU 123 HD23 0.14 0.01 0.05 -0.04 0.89 1.05 3miaA1 SER 124 H 0.04 0.06 -0.05 -0.55 8.46 7.97 3miaA1 SER 124 HA -0.05 0.26 0.29 -0.75 4.49 4.24 3miaA1 SER 124 HB2 -0.02 0.18 -0.02 -0.04 3.95 4.05 3miaA1 SER 124 HB3 0.01 -0.11 0.08 -0.04 3.93 3.87 3miaA1 GLU 125 H 0.03 0.07 -0.41 -0.55 8.60 7.75 3miaA1 GLU 125 HA 0.00 0.17 0.52 -0.75 4.29 4.22 3miaA1 GLU 125 HB2 0.12 0.04 0.09 -0.04 2.09 2.29 3miaA1 GLU 125 HB3 0.10 0.03 0.04 -0.04 1.99 2.12 3miaA1 GLU 125 HG2 0.02 0.27 -0.05 -0.04 2.34 2.54 3miaA1 GLU 125 HG3 0.02 -0.11 0.01 -0.04 2.34 2.22 3miaA1 ILE 126 H -0.04 0.45 -0.22 -0.55 8.25 7.89 3miaA1 ILE 126 HA -0.27 0.05 0.48 -0.75 4.18 3.68 3miaA1 ILE 126 HB -0.17 0.11 0.10 -0.04 1.89 1.88 3miaA1 ILE 126 HG12 -0.67 -0.03 -0.05 -0.04 1.49 0.70 3miaA1 ILE 126 HG13 -0.22 0.19 -0.07 -0.04 1.21 1.07 3miaA1 ILE 126 HG23 -0.74 -0.01 -0.08 -0.04 0.93 0.05 3miaA1 ILE 126 HD13 -1.09 0.01 -0.11 -0.04 0.88 -0.36 3miaA1 LYS 127 H -0.03 0.48 -0.15 -0.55 8.42 8.16 3miaA1 LYS 127 HA -0.05 0.01 0.36 -0.75 4.32 3.89 3miaA1 LYS 127 HB2 -0.21 0.13 0.18 -0.04 1.87 1.92 3miaA1 LYS 127 HB3 -0.44 0.01 0.05 -0.04 1.79 1.36 3miaA1 LYS 127 HG2 -2.14 -0.11 -0.01 -0.04 1.46 -0.84 3miaA1 LYS 127 HG3 -0.21 0.12 0.03 -0.04 1.46 1.36 3miaA1 LYS 127 HD2 -0.31 0.10 0.01 -0.04 1.69 1.44 3miaA1 LYS 127 HD3 -0.79 0.18 0.14 -0.04 1.68 1.17 3miaA1 LYS 127 HE2 -0.42 -0.17 -0.02 -0.04 2.99 2.34 3miaA1 LYS 127 HE3 -0.03 -0.20 -0.09 -0.04 2.99 2.63 3miaA1 ARG 128 H -0.04 0.27 -0.34 -0.55 8.46 7.80 3miaA1 ARG 128 HA -0.02 0.03 0.44 -0.75 4.34 4.04 3miaA1 ARG 128 HB2 -0.04 -0.05 0.23 -0.04 1.90 2.00 3miaA1 ARG 128 HB3 -0.02 0.10 0.17 -0.04 1.80 2.01 3miaA1 ARG 128 HG2 -0.02 0.09 0.04 -0.04 1.67 1.75 3miaA1 ARG 128 HG3 -0.02 -0.07 -0.13 -0.04 1.67 1.41 3miaA1 ARG 128 HD2 -0.05 -0.07 0.14 -0.04 3.22 3.20 3miaA1 ARG 128 HD3 -0.06 0.01 -0.08 -0.04 3.22 3.05 3miaA1 VAL 129 H -0.04 0.41 -0.21 -0.55 8.24 7.85 3miaA1 VAL 129 HA -0.03 0.01 0.54 -0.75 4.13 3.90 3miaA1 VAL 129 HB -0.16 0.11 0.17 -0.04 2.12 2.20 3miaA1 VAL 129 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 3miaA1 VAL 129 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 3miaA1 MET 130 H 0.07 0.64 -0.09 -0.55 8.47 8.54 3miaA1 MET 130 HA 0.06 -0.02 0.39 -0.75 4.52 4.20 3miaA1 MET 130 HB2 0.45 0.15 0.06 -0.04 2.15 2.77 3miaA1 MET 130 HB3 0.42 -0.06 -0.07 -0.04 2.03 2.28 3miaA1 MET 130 HG2 0.03 0.15 0.00 -0.04 2.63 2.77 3miaA1 MET 130 HG3 0.08 -0.03 -0.04 -0.04 2.56 2.53 3miaA1 MET 130 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 3miaA1 GLN 131 H 0.16 0.47 -0.32 -0.55 8.47 8.23 3miaA1 GLN 131 HA -0.46 0.03 0.43 -0.75 4.36 3.60 3miaA1 GLN 131 HB2 -0.11 0.17 0.13 -0.04 2.15 2.30 3miaA1 GLN 131 HB3 -0.09 0.06 0.15 -0.04 2.02 2.10 3miaA1 GLN 131 HG2 -0.19 -0.07 -0.13 -0.04 2.40 1.97 3miaA1 GLN 131 HG3 -0.52 -0.01 0.05 -0.04 2.39 1.87 3miaA1 GLN 131 HE21 -0.54 0.03 0.03 -0.04 6.97 6.44 3miaA1 GLN 131 HE22 -0.52 0.04 0.03 -0.04 7.69 7.20 3miaA1 MET 132 H -0.03 0.48 -0.11 -0.55 8.47 8.27 3miaA1 MET 132 HA -0.02 0.01 0.39 -0.75 4.52 4.15 3miaA1 MET 132 HB2 -0.02 0.06 0.16 -0.04 2.15 2.32 3miaA1 MET 132 HB3 -0.00 -0.03 0.07 -0.04 2.03 2.03 3miaA1 MET 132 HG2 -0.03 -0.05 0.07 -0.04 2.63 2.58 3miaA1 MET 132 HG3 -0.02 0.45 0.22 -0.04 2.56 3.17 3miaA1 MET 132 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 3miaA1 LEU 133 H -0.02 0.61 -0.10 -0.55 8.37 8.31 3miaA1 LEU 133 HA -0.04 -0.01 0.33 -0.75 4.35 3.88 3miaA1 LEU 133 HB2 -0.04 0.03 0.06 -0.04 1.64 1.64 3miaA1 LEU 133 HB3 -0.01 0.10 0.12 -0.04 1.64 1.80 3miaA1 LEU 133 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 3miaA1 LEU 133 HD13 -0.10 -0.03 -0.03 -0.04 0.93 0.74 3miaA1 LEU 133 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.70 3miaA1 LEU 134 H -0.02 0.70 -0.23 -0.55 8.37 8.27 3miaA1 LEU 134 HA 0.00 -0.03 0.49 -0.75 4.35 4.05 3miaA1 LEU 134 HB2 -0.08 0.20 0.10 -0.04 1.64 1.83 3miaA1 LEU 134 HB3 0.01 -0.10 0.05 -0.04 1.64 1.56 3miaA1 LEU 134 HG 0.07 0.09 0.00 -0.04 1.64 1.77 3miaA1 LEU 134 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 3miaA1 LEU 134 HD23 0.06 -0.04 -0.09 -0.04 0.89 0.79 3miaA1 ASN 135 H -0.03 0.61 -0.15 -0.55 8.53 8.41 3miaA1 ASN 135 HA 0.03 0.02 0.52 -0.75 4.76 4.58 3miaA1 ASN 135 HB2 -0.04 0.17 0.12 -0.04 2.88 3.09 3miaA1 ASN 135 HB3 0.06 0.03 0.07 -0.04 2.79 2.90 3miaA1 ASN 135 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 3miaA1 ASN 135 HD22 0.06 0.01 -0.03 -0.04 7.74 7.74 3miaA1 GLY 136 H -0.00 0.61 -0.16 -0.55 8.43 8.33 3miaA1 GLY 136 HA2 -0.22 -0.02 0.46 -0.51 4.01 3.71 3miaA1 GLY 136 HA3 -0.02 0.16 0.29 -0.51 4.01 3.92 3miaA1 LEU 137 H -0.04 0.42 -0.15 -0.55 8.37 8.06 3miaA1 LEU 137 HA -0.19 0.03 0.40 -0.75 4.35 3.84 3miaA1 LEU 137 HB2 -0.05 0.08 0.15 -0.04 1.64 1.77 3miaA1 LEU 137 HB3 -0.25 -0.08 -0.03 -0.04 1.64 1.24 3miaA1 LEU 137 HG -0.09 0.18 0.00 -0.04 1.64 1.70 3miaA1 LEU 137 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 3miaA1 LEU 137 HD23 -0.16 -0.03 -0.03 -0.04 0.89 0.64 3miaA1 TYR 138 H 0.10 0.55 -0.24 -0.55 8.29 8.15 3miaA1 TYR 138 HA 0.03 -0.07 0.40 -0.75 4.56 4.16 3miaA1 TYR 138 HB2 0.02 0.03 0.08 -0.04 3.06 3.15 3miaA1 TYR 138 HB3 0.02 0.16 0.11 -0.04 2.98 3.22 3miaA1 TYR 138 HD2 0.08 -0.05 -0.15 -0.04 7.15 6.98 3miaA1 TYR 138 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.83 3miaA1 TYR 139 H 0.12 0.38 -0.43 -0.55 8.29 7.80 3miaA1 TYR 139 HA -0.02 0.02 0.37 -0.75 4.56 4.17 3miaA1 TYR 139 HB2 -0.57 0.04 0.13 -0.04 3.06 2.62 3miaA1 TYR 139 HB3 -0.34 0.17 0.17 -0.04 2.98 2.94 3miaA1 TYR 139 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 3miaA1 TYR 139 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.76 3miaA1 ILE 140 H 0.02 0.47 -0.02 -0.55 8.25 8.17 3miaA1 ILE 140 HA -0.24 0.06 0.24 -0.75 4.18 3.48 3miaA1 ILE 140 HB 0.14 0.00 -0.02 -0.04 1.89 1.97 3miaA1 ILE 140 HG12 -0.14 0.01 0.04 -0.04 1.49 1.35 3miaA1 ILE 140 HG13 0.10 0.18 -0.38 -0.04 1.21 1.07 3miaA1 ILE 140 HG23 0.24 0.08 0.00 -0.04 0.93 1.21 3miaA1 ILE 140 HD13 0.30 -0.06 -0.17 -0.04 0.88 0.91 3miaA1 HIS 141 H -0.10 0.42 -0.44 -0.55 8.41 7.75 3miaA1 HIS 141 HA 0.18 0.12 0.58 -0.75 4.63 4.76 3miaA1 HIS 141 HB2 -0.05 0.09 0.16 -0.04 3.26 3.42 3miaA1 HIS 141 HB3 0.06 -0.08 0.03 -0.04 3.20 3.16 3miaA1 HIS 141 HD2 0.08 0.51 0.02 -0.04 6.97 7.53 3miaA1 HIS 141 HE1 0.02 0.01 0.07 -0.04 7.75 7.80 3miaA1 ARG 142 H -0.16 0.53 -0.04 -0.55 8.46 8.24 3miaA1 ARG 142 HA -0.16 -0.06 0.45 -0.75 4.34 3.82 3miaA1 ARG 142 HB2 -0.45 0.17 0.25 -0.04 1.90 1.83 3miaA1 ARG 142 HB3 -0.27 0.24 0.22 -0.04 1.80 1.95 3miaA1 ARG 142 HG2 -0.06 -0.03 0.00 -0.04 1.67 1.54 3miaA1 ARG 142 HG3 -0.12 -0.03 0.00 -0.04 1.67 1.49 3miaA1 ARG 142 HD2 -0.22 -0.04 0.08 -0.04 3.22 3.00 3miaA1 ARG 142 HD3 -0.47 -0.01 0.02 -0.04 3.22 2.72 3miaA1 ASN 143 H -0.24 0.35 -0.42 -0.55 8.53 7.68 3miaA1 ASN 143 HA -0.16 0.07 0.55 -0.75 4.76 4.46 3miaA1 ASN 143 HB2 -0.33 0.02 0.01 -0.04 2.88 2.54 3miaA1 ASN 143 HB3 -0.18 -0.01 0.12 -0.04 2.79 2.68 3miaA1 ASN 143 HD21 -0.52 -0.06 -0.06 -0.04 7.03 6.36 3miaA1 ASN 143 HD22 -0.79 0.27 -0.04 -0.04 7.74 7.14 3miaA1 LYS 144 H -0.12 0.41 -0.82 -0.55 8.42 7.34 3miaA1 LYS 144 HA -0.52 0.05 0.32 -0.75 4.32 3.42 3miaA1 LYS 144 HB2 -0.26 0.04 -0.20 -0.04 1.87 1.40 3miaA1 LYS 144 HB3 -0.60 0.03 0.34 -0.04 1.79 1.52 3miaA1 LYS 144 HG2 -0.62 -0.08 0.07 -0.04 1.46 0.79 3miaA1 LYS 144 HG3 -0.37 0.12 0.06 -0.04 1.46 1.22 3miaA1 LYS 144 HD2 -0.18 -0.07 0.05 -0.04 1.69 1.45 3miaA1 LYS 144 HD3 -0.18 0.04 -0.03 -0.04 1.68 1.48 3miaA1 LYS 144 HE2 -0.23 0.08 0.07 -0.04 2.99 2.87 3miaA1 LYS 144 HE3 -0.17 -0.12 0.07 -0.04 2.99 2.73 3miaA1 ILE 145 H 0.27 0.48 0.04 -0.55 8.25 8.49 3miaA1 ILE 145 HA 0.21 0.19 1.04 -0.75 4.18 4.87 3miaA1 ILE 145 HB 0.11 0.10 -0.01 -0.04 1.89 2.05 3miaA1 ILE 145 HG12 -0.01 0.34 -0.35 -0.04 1.49 1.42 3miaA1 ILE 145 HG13 -0.02 -0.06 -0.09 -0.04 1.21 0.99 3miaA1 ILE 145 HG23 0.19 -0.06 -0.29 -0.04 0.93 0.72 3miaA1 ILE 145 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 3miaA1 LEU 146 H 0.16 0.67 0.22 -0.55 8.37 8.88 3miaA1 LEU 146 HA 0.15 0.08 0.80 -0.75 4.35 4.62 3miaA1 LEU 146 HB2 0.00 0.10 -0.05 -0.04 1.64 1.65 3miaA1 LEU 146 HB3 0.01 -0.12 -0.12 -0.04 1.64 1.37 3miaA1 LEU 146 HG -0.21 0.07 -0.26 -0.04 1.64 1.20 3miaA1 LEU 146 HD13 -0.24 0.03 -0.20 -0.04 0.93 0.47 3miaA1 LEU 146 HD23 -0.85 0.02 -0.34 -0.04 0.89 -0.32 3miaA1 HIS 147 H 0.27 0.08 0.05 -0.55 8.41 8.27 3miaA1 HIS 147 HA 0.06 0.15 0.43 -0.75 4.63 4.52 3miaA1 HIS 147 HB2 0.00 0.08 0.03 -0.04 3.26 3.32 3miaA1 HIS 147 HB3 -0.01 -0.16 0.09 -0.04 3.20 3.07 3miaA1 HIS 147 HD2 -0.99 -0.00 -0.15 -0.04 6.97 5.79 3miaA1 HIS 147 HE1 -0.23 0.21 -0.23 -0.04 7.75 7.45 3miaA1 ARG 148 H 0.13 -0.00 -0.08 -0.55 8.46 7.95 3miaA1 ARG 148 HA 0.03 -0.00 0.17 -0.75 4.34 3.79 3miaA1 ARG 148 HB2 -0.03 0.35 -0.24 -0.04 1.90 1.94 3miaA1 ARG 148 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 3miaA1 ARG 148 HG2 0.07 -0.11 -0.22 -0.04 1.67 1.37 3miaA1 ARG 148 HG3 0.05 0.03 -0.67 -0.04 1.67 1.04 3miaA1 ARG 148 HD2 0.16 -0.03 -0.13 -0.04 3.22 3.17 3miaA1 ARG 148 HD3 0.16 -0.03 -0.17 -0.04 3.22 3.14 3miaA1 ASP 149 H 0.31 -0.03 -0.28 -0.55 8.40 7.85 3miaA1 ASP 149 HA 0.00 -0.04 0.29 -0.75 4.63 4.13 3miaA1 ASP 149 HB2 -0.10 0.23 -0.08 -0.04 2.71 2.71 3miaA1 ASP 149 HB3 -0.16 0.11 0.00 -0.04 2.70 2.61 3miaA1 MET 150 H 0.09 0.06 0.07 -0.55 8.47 8.15 3miaA1 MET 150 HA -0.23 0.12 0.48 -0.75 4.52 4.13 3miaA1 MET 150 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 3miaA1 MET 150 HB3 -0.12 0.07 -0.16 -0.04 2.03 1.77 3miaA1 MET 150 HG2 -0.12 -0.17 0.03 -0.04 2.63 2.34 3miaA1 MET 150 HG3 -0.06 0.11 0.05 -0.04 2.56 2.62 3miaA1 MET 150 HE3 -0.12 0.01 -0.13 -0.04 2.10 1.82 3miaA1 LYS 151 H -0.26 0.36 0.22 -0.55 8.42 8.18 3miaA1 LYS 151 HA -0.91 0.14 0.33 -0.75 4.32 3.13 3miaA1 LYS 151 HB2 -0.49 -0.13 0.04 -0.04 1.87 1.26 3miaA1 LYS 151 HB3 -1.25 0.18 0.09 -0.04 1.79 0.76 3miaA1 LYS 151 HG2 -0.24 0.18 -0.54 -0.04 1.46 0.82 3miaA1 LYS 151 HG3 -0.20 -0.15 -0.10 -0.04 1.46 0.96 3miaA1 LYS 151 HD2 -0.12 -0.10 -0.09 -0.04 1.69 1.34 3miaA1 LYS 151 HD3 -0.14 0.02 -0.09 -0.04 1.68 1.43 3miaA1 LYS 151 HE2 -0.10 -0.01 -0.09 -0.04 2.99 2.75 3miaA1 LYS 151 HE3 -0.10 0.05 -0.08 -0.04 2.99 2.82 3miaA1 ALA 152 H -0.15 0.24 0.06 -0.55 8.40 8.00 3miaA1 ALA 152 HA -0.09 0.14 0.34 -0.75 4.34 3.98 3miaA1 ALA 152 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 3miaA1 ALA 153 H -0.10 0.09 -0.42 -0.55 8.40 7.42 3miaA1 ALA 153 HA -0.04 0.00 0.52 -0.75 4.34 4.07 3miaA1 ALA 153 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.35 3miaA1 ASN 154 H -0.13 0.31 -0.23 -0.55 8.53 7.94 3miaA1 ASN 154 HA -0.09 0.16 0.75 -0.75 4.76 4.82 3miaA1 ASN 154 HB2 -0.11 -0.01 0.17 -0.04 2.88 2.88 3miaA1 ASN 154 HB3 -0.06 0.23 0.19 -0.04 2.79 3.11 3miaA1 ASN 154 HD21 -0.07 -0.11 0.02 -0.04 7.03 6.83 3miaA1 ASN 154 HD22 0.01 0.50 0.16 -0.04 7.74 8.38 3miaA1 VAL 155 H -0.09 0.19 -0.51 -0.55 8.24 7.28 3miaA1 VAL 155 HA -0.10 0.24 1.02 -0.75 4.13 4.53 3miaA1 VAL 155 HB -0.09 -0.05 0.18 -0.04 2.12 2.12 3miaA1 VAL 155 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 3miaA1 VAL 155 HG23 -0.14 0.03 -0.14 -0.04 0.95 0.66 3miaA1 LEU 156 H -0.07 0.47 0.15 -0.55 8.37 8.37 3miaA1 LEU 156 HA -0.05 0.08 0.95 -0.75 4.35 4.57 3miaA1 LEU 156 HB2 -0.09 -0.04 -0.11 -0.04 1.64 1.36 3miaA1 LEU 156 HB3 -0.12 0.14 0.03 -0.04 1.64 1.65 3miaA1 LEU 156 HG -0.10 0.06 -0.06 -0.04 1.64 1.50 3miaA1 LEU 156 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 3miaA1 LEU 156 HD23 -0.12 -0.02 -0.21 -0.04 0.89 0.50 3miaA1 ILE 157 H -0.01 0.80 0.20 -0.55 8.25 8.69 3miaA1 ILE 157 HA 0.00 0.29 0.78 -0.75 4.18 4.50 3miaA1 ILE 157 HB 0.09 -0.05 -0.09 -0.04 1.89 1.80 3miaA1 ILE 157 HG12 -0.00 0.04 -0.22 -0.04 1.49 1.27 3miaA1 ILE 157 HG13 -0.00 -0.07 -0.58 -0.04 1.21 0.51 3miaA1 ILE 157 HG23 0.04 0.04 -0.31 -0.04 0.93 0.66 3miaA1 ILE 157 HD13 0.02 0.00 -0.18 -0.04 0.88 0.69 3miaA1 THR 158 H 0.00 0.64 0.20 -0.55 8.28 8.57 3miaA1 THR 158 HA -0.07 -0.05 0.60 -0.75 4.39 4.12 3miaA1 THR 158 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 3miaA1 THR 158 HG23 -0.02 0.09 0.01 -0.04 1.22 1.26 3miaA1 ARG 159 H -0.01 0.13 0.25 -0.55 8.46 8.28 3miaA1 ARG 159 HA 0.11 0.15 0.40 -0.75 4.34 4.24 3miaA1 ARG 159 HB2 0.01 -0.02 0.20 -0.04 1.90 2.05 3miaA1 ARG 159 HB3 0.04 -0.00 0.11 -0.04 1.80 1.90 3miaA1 ARG 159 HG2 0.05 0.02 -0.05 -0.04 1.67 1.64 3miaA1 ARG 159 HG3 0.07 0.06 0.10 -0.04 1.67 1.86 3miaA1 ARG 159 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 3miaA1 ARG 159 HD3 0.05 -0.03 0.04 -0.04 3.22 3.24 3miaA1 ASP 160 H 0.03 -0.02 -0.43 -0.55 8.40 7.43 3miaA1 ASP 160 HA 0.03 0.20 0.58 -0.75 4.63 4.68 3miaA1 ASP 160 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.63 3miaA1 ASP 160 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 3miaA1 GLY 161 H 0.04 0.67 -0.39 -0.55 8.43 8.21 3miaA1 GLY 161 HA2 0.03 0.08 0.18 -0.51 4.01 3.79 3miaA1 GLY 161 HA3 0.01 -0.03 0.42 -0.51 4.01 3.91 3miaA1 VAL 162 H 0.01 -0.01 -0.10 -0.55 8.24 7.60 3miaA1 VAL 162 HA -0.00 0.23 1.03 -0.75 4.13 4.63 3miaA1 VAL 162 HB 0.00 -0.12 0.04 -0.04 2.12 2.00 3miaA1 VAL 162 HG13 -0.01 0.05 -0.09 -0.04 0.97 0.88 3miaA1 VAL 162 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.74 3miaA1 LEU 163 H -0.00 0.14 0.15 -0.55 8.37 8.10 3miaA1 LEU 163 HA -0.01 0.23 0.79 -0.75 4.35 4.60 3miaA1 LEU 163 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 3miaA1 LEU 163 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 3miaA1 LEU 163 HG -0.03 0.15 0.02 -0.04 1.64 1.74 3miaA1 LEU 163 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 3miaA1 LEU 163 HD23 -0.03 -0.03 -0.30 -0.04 0.89 0.49 3miaA1 LYS 164 H -0.02 0.66 0.20 -0.55 8.42 8.70 3miaA1 LYS 164 HA 0.03 0.16 0.58 -0.75 4.32 4.33 3miaA1 LYS 164 HB2 -0.02 -0.12 -0.07 -0.04 1.87 1.62 3miaA1 LYS 164 HB3 0.03 -0.01 -0.26 -0.04 1.79 1.51 3miaA1 LYS 164 HG2 -0.01 -0.01 -0.70 -0.04 1.46 0.70 3miaA1 LYS 164 HG3 -0.01 -0.08 -0.23 -0.04 1.46 1.09 3miaA1 LYS 164 HD2 0.03 -0.03 -0.33 -0.04 1.69 1.32 3miaA1 LYS 164 HD3 0.02 0.29 -0.11 -0.04 1.68 1.84 3miaA1 LYS 164 HE2 0.00 -0.11 -0.18 -0.04 2.99 2.66 3miaA1 LYS 164 HE3 0.01 -0.10 -0.12 -0.04 2.99 2.74 3miaA1 LEU 165 H 0.05 0.80 0.23 -0.55 8.37 8.91 3miaA1 LEU 165 HA -0.09 0.06 0.66 -0.75 4.35 4.22 3miaA1 LEU 165 HB2 0.17 -0.01 0.19 -0.04 1.64 1.95 3miaA1 LEU 165 HB3 -0.12 0.03 0.04 -0.04 1.64 1.54 3miaA1 LEU 165 HG -0.01 0.13 0.11 -0.04 1.64 1.82 3miaA1 LEU 165 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.71 3miaA1 LEU 165 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.67 3miaA1 ALA 166 H -0.11 0.62 0.41 -0.55 8.40 8.77 3miaA1 ALA 166 HA 0.06 0.11 0.76 -0.75 4.34 4.51 3miaA1 ALA 166 HB3 -0.13 -0.02 -0.05 -0.04 1.41 1.18 3miaA1 ASP 167 H -0.09 0.10 0.09 -0.55 8.40 7.96 3miaA1 ASP 167 HA -0.06 -0.02 0.39 -0.75 4.63 4.18 3miaA1 ASP 167 HB2 -0.09 -0.01 -0.10 -0.04 2.71 2.46 3miaA1 ASP 167 HB3 -0.09 0.23 0.31 -0.04 2.70 3.10 3miaA1 PHE 168 H 0.22 0.14 0.01 -0.55 8.34 8.15 3miaA1 PHE 168 HA -0.19 0.26 0.75 -0.75 4.62 4.68 3miaA1 PHE 168 HB2 0.05 -0.01 0.05 -0.04 3.15 3.20 3miaA1 PHE 168 HB3 0.01 0.07 0.16 -0.04 3.06 3.26 3miaA1 PHE 168 HD2 0.04 -0.05 -0.11 -0.04 7.28 7.12 3miaA1 PHE 168 HE2 0.13 0.04 -0.20 -0.04 7.38 7.30 3miaA1 PHE 168 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.27 3miaA1 GLY 169 H -0.03 0.06 -0.53 -0.55 8.43 7.38 3miaA1 GLY 169 HA2 0.05 0.10 0.40 -0.51 4.01 4.04 3miaA1 GLY 169 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72 3miaA1 LEU 170 H -0.11 0.07 -0.40 -0.55 8.37 7.37 3miaA1 LEU 170 HA -0.01 0.22 0.94 -0.75 4.35 4.74 3miaA1 LEU 170 HB2 -0.06 -0.12 -0.12 -0.04 1.64 1.29 3miaA1 LEU 170 HB3 -0.11 0.08 -0.07 -0.04 1.64 1.51 3miaA1 LEU 170 HG -0.02 0.03 0.12 -0.04 1.64 1.73 3miaA1 LEU 170 HD13 -0.00 0.01 0.09 -0.04 0.93 0.98 3miaA1 LEU 170 HD23 -0.03 0.05 0.11 -0.04 0.89 0.97 3miaA1 ALA 171 H -0.01 -0.02 -0.25 -0.55 8.40 7.58 3miaA1 ALA 171 HA 0.02 0.27 0.44 -0.75 4.34 4.31 3miaA1 ALA 171 HB3 0.22 -0.03 0.09 -0.04 1.41 1.65 3miaA1 ARG 172 H 0.07 0.40 0.30 -0.55 8.46 8.68 3miaA1 ARG 172 HA 0.03 0.04 0.47 -0.75 4.34 4.13 3miaA1 ARG 172 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.93 3miaA1 ARG 172 HB3 0.01 0.18 -0.23 -0.04 1.80 1.72 3miaA1 ARG 172 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.41 3miaA1 ARG 172 HG3 -0.10 -0.01 -0.44 -0.04 1.67 1.08 3miaA1 ARG 172 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 3miaA1 ARG 172 HD3 -0.35 -0.09 -0.09 -0.04 3.22 2.65 3miaA1 ALA 173 H 0.01 0.08 0.18 -0.55 8.40 8.12 3miaA1 ALA 173 HA 0.06 0.31 0.93 -0.75 4.34 4.88 3miaA1 ALA 173 HB3 -0.03 0.00 0.15 -0.04 1.41 1.49 3miaA1 PHE 174 H -0.14 0.60 0.29 -0.55 8.34 8.54 3miaA1 PHE 174 HA -0.09 0.12 0.72 -0.75 4.62 4.61 3miaA1 PHE 174 HB2 -0.09 0.01 0.07 -0.04 3.15 3.10 3miaA1 PHE 174 HB3 -0.34 0.02 -0.22 -0.04 3.06 2.48 3miaA1 PHE 174 HD2 -0.03 0.07 -0.38 -0.04 7.28 6.90 3miaA1 PHE 174 HE2 -0.03 0.01 -0.17 -0.04 7.38 7.16 3miaA1 PHE 174 HZ -0.07 0.05 -0.01 -0.04 7.32 7.24 3miaA1 SER 175 H 0.36 0.16 0.13 -0.55 8.46 8.56 3miaA1 SER 175 HA -0.12 0.19 0.89 -0.75 4.49 4.70 3miaA1 SER 175 HB2 0.04 0.04 -0.01 -0.04 3.95 3.98 3miaA1 SER 175 HB3 0.09 0.02 0.11 -0.04 3.93 4.11 3miaA1 LEU 176 H -0.12 0.21 0.10 -0.55 8.37 8.01 3miaA1 LEU 176 HA 0.06 0.14 0.53 -0.75 4.35 4.32 3miaA1 LEU 176 HB2 -0.06 -0.02 0.23 -0.04 1.64 1.76 3miaA1 LEU 176 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.74 3miaA1 LEU 176 HG -0.28 0.04 0.07 -0.04 1.64 1.44 3miaA1 LEU 176 HD13 -0.09 0.02 0.07 -0.04 0.93 0.88 3miaA1 LEU 176 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.76 3miaA1 ALA 177 H 0.06 0.54 -0.39 -0.55 8.40 8.05 3miaA1 ALA 177 HA 0.01 0.08 0.88 -0.75 4.34 4.56 3miaA1 ALA 177 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 3miaA1 LYS 178 H 0.02 0.26 0.03 -0.55 8.42 8.17 3miaA1 LYS 178 HA 0.02 0.12 0.46 -0.75 4.32 4.17 3miaA1 LYS 178 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 3miaA1 LYS 178 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 3miaA1 LYS 178 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 3miaA1 LYS 178 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 3miaA1 LYS 178 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 3miaA1 LYS 178 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3miaA1 LYS 178 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3miaA1 LYS 178 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 3miaA1 ASN 179 H 0.01 -0.14 -0.24 -0.55 8.53 7.61 3miaA1 ASN 179 HA 0.00 0.10 0.42 -0.75 4.76 4.53 3miaA1 ASN 179 HB2 -0.00 -0.26 0.18 -0.04 2.88 2.76 3miaA1 ASN 179 HB3 -0.00 0.04 0.08 -0.04 2.79 2.86 3miaA1 ASN 179 HD21 0.00 0.04 0.04 -0.04 7.03 7.06 3miaA1 ASN 179 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 3miaA1 SER 180 H -0.00 -0.02 0.00 -0.55 8.46 7.89 3miaA1 SER 180 HA -0.01 0.21 0.59 -0.75 4.49 4.53 3miaA1 SER 180 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 3miaA1 SER 180 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.97 3miaA1 GLN 181 H -0.01 -0.00 0.10 -0.55 8.47 8.00 3miaA1 GLN 181 HA -0.02 0.08 0.33 -0.75 4.36 4.00 3miaA1 GLN 181 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.06 3miaA1 GLN 181 HB3 -0.03 0.12 0.08 -0.04 2.02 2.15 3miaA1 GLN 181 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.37 3miaA1 GLN 181 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 3miaA1 GLN 181 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 3miaA1 GLN 181 HE22 -0.02 0.06 0.05 -0.04 7.69 7.74 3miaA1 PRO 182 HA -0.06 0.08 0.56 -0.51 4.44 4.51 3miaA1 PRO 182 HB2 -0.05 -0.00 0.03 -0.04 2.28 2.21 3miaA1 PRO 182 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 3miaA1 PRO 182 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 3miaA1 PRO 182 HG3 -0.03 0.11 0.06 -0.04 2.03 2.12 3miaA1 PRO 182 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 3miaA1 PRO 182 HD3 -0.02 0.08 0.19 -0.04 3.65 3.85 3miaA1 ASN 183 H -0.15 0.13 0.22 -0.55 8.53 8.18 3miaA1 ASN 183 HA -0.24 0.12 0.72 -0.75 4.76 4.61 3miaA1 ASN 183 HB2 -0.43 -0.00 0.18 -0.04 2.88 2.59 3miaA1 ASN 183 HB3 -1.30 0.02 0.02 -0.04 2.79 1.50 3miaA1 ASN 183 HD21 0.00 -0.07 0.01 -0.04 7.03 6.94 3miaA1 ASN 183 HD22 -0.05 0.05 0.07 -0.04 7.74 7.77 3miaA1 ARG 184 H -0.29 0.14 0.07 -0.55 8.46 7.83 3miaA1 ARG 184 HA -0.15 0.23 0.92 -0.75 4.34 4.58 3miaA1 ARG 184 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.80 3miaA1 ARG 184 HB3 -0.03 -0.00 0.18 -0.04 1.80 1.90 3miaA1 ARG 184 HG2 -0.02 0.06 0.03 -0.04 1.67 1.70 3miaA1 ARG 184 HG3 -0.05 0.01 -0.17 -0.04 1.67 1.42 3miaA1 ARG 184 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3miaA1 ARG 184 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 3miaA1 TYR 185 H -0.23 0.75 0.13 -0.55 8.29 8.38 3miaA1 TYR 185 HA -0.03 0.13 0.58 -0.75 4.56 4.49 3miaA1 TYR 185 HB2 -0.65 0.05 0.09 -0.04 3.06 2.50 3miaA1 TYR 185 HB3 -0.16 0.02 0.06 -0.04 2.98 2.86 3miaA1 TYR 185 HD2 -0.55 -0.04 -0.04 -0.04 7.15 6.48 3miaA1 TYR 185 HE2 -0.09 0.09 0.04 -0.04 6.85 6.85 3miaA1 ASN 187 HA 0.17 -0.02 -0.11 -0.75 4.76 4.04 3miaA1 ASN 187 HB2 0.13 0.08 0.09 -0.04 2.88 3.14 3miaA1 ASN 187 HB3 0.07 -0.12 0.12 -0.04 2.79 2.82 3miaA1 ASN 187 HD21 -0.02 0.13 0.04 -0.04 7.03 7.14 3miaA1 ASN 187 HD22 0.07 0.71 -0.25 -0.04 7.74 8.23 3miaA1 ARG 188 H 0.04 0.13 0.10 -0.55 8.46 8.17 3miaA1 ARG 188 HA -0.02 0.14 0.64 -0.75 4.34 4.35 3miaA1 ARG 188 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 3miaA1 ARG 188 HB3 0.01 -0.02 0.23 -0.04 1.80 1.97 3miaA1 ARG 188 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 3miaA1 ARG 188 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 3miaA1 ARG 188 HD2 0.00 0.01 0.04 -0.04 3.22 3.22 3miaA1 ARG 188 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 3miaA1 VAL 189 H -0.06 0.53 0.23 -0.55 8.24 8.38 3miaA1 VAL 189 HA -0.02 0.07 0.76 -0.75 4.13 4.19 3miaA1 VAL 189 HB -0.02 0.02 0.03 -0.04 2.12 2.12 3miaA1 VAL 189 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.63 3miaA1 VAL 189 HG23 -0.12 0.03 -0.19 -0.04 0.95 0.63 3miaA1 VAL 190 H -0.03 0.16 0.06 -0.55 8.24 7.89 3miaA1 VAL 190 HA -0.00 -0.03 0.21 -0.75 4.13 3.55 3miaA1 VAL 190 HB -0.01 0.20 0.36 -0.04 2.12 2.63 3miaA1 VAL 190 HG13 0.10 0.01 -0.21 -0.04 0.97 0.83 3miaA1 VAL 190 HG23 -0.05 -0.07 -0.41 -0.04 0.95 0.38 3miaA1 THR 191 H 0.01 0.06 -0.00 -0.55 8.28 7.80 3miaA1 THR 191 HA -0.03 0.04 0.32 -0.75 4.39 3.96 3miaA1 THR 191 HB 0.10 0.03 -0.02 -0.04 4.32 4.39 3miaA1 THR 191 HG23 -0.02 -0.05 -0.16 -0.04 1.22 0.95 3miaA1 LEU 192 H -0.06 0.10 0.10 -0.55 8.37 7.96 3miaA1 LEU 192 HA 0.06 0.19 0.37 -0.75 4.35 4.21 3miaA1 LEU 192 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 3miaA1 LEU 192 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.57 3miaA1 LEU 192 HG 0.20 0.01 -0.28 -0.04 1.64 1.52 3miaA1 LEU 192 HD13 0.05 0.01 -0.05 -0.04 0.93 0.91 3miaA1 LEU 192 HD23 0.08 0.00 -0.38 -0.04 0.89 0.55 3miaA1 TRP 193 H -0.02 0.07 -0.10 -0.55 7.97 7.38 3miaA1 TRP 193 HA -0.09 0.16 0.31 -0.75 4.62 4.24 3miaA1 TRP 193 HB2 -0.20 -0.07 -0.07 -0.04 3.23 2.85 3miaA1 TRP 193 HB3 -0.37 -0.03 -0.01 -0.04 3.23 2.78 3miaA1 TRP 193 HD1 -0.06 -0.07 -0.01 -0.04 7.22 7.03 3miaA1 TRP 193 HE1 -0.04 0.48 -0.14 -0.04 10.20 10.46 3miaA1 TRP 193 HE3 -0.03 -0.05 -0.05 -0.04 7.59 7.42 3miaA1 TRP 193 HZ2 -0.01 0.05 -0.02 -0.04 7.44 7.42 3miaA1 TRP 193 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.09 3miaA1 TRP 193 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 3miaA1 TYR 194 H 0.34 0.23 -0.89 -0.55 8.29 7.41 3miaA1 TYR 194 HA 0.25 0.15 0.80 -0.75 4.56 5.00 3miaA1 TYR 194 HB2 0.11 0.04 -0.05 -0.04 3.06 3.12 3miaA1 TYR 194 HB3 0.14 -0.08 0.15 -0.04 2.98 3.15 3miaA1 TYR 194 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.05 3miaA1 TYR 194 HE2 0.09 -0.02 -0.13 -0.04 6.85 6.76 3miaA1 ARG 195 H 0.21 0.62 0.05 -0.55 8.46 8.78 3miaA1 ARG 195 HA 0.07 0.05 0.63 -0.75 4.34 4.33 3miaA1 ARG 195 HB2 0.04 0.11 -0.01 -0.04 1.90 2.00 3miaA1 ARG 195 HB3 0.01 -0.09 0.11 -0.04 1.80 1.80 3miaA1 ARG 195 HG2 -0.13 0.10 -0.03 -0.04 1.67 1.57 3miaA1 ARG 195 HG3 -0.08 0.04 0.12 -0.04 1.67 1.71 3miaA1 ARG 195 HD2 -0.04 -0.14 -0.07 -0.04 3.22 2.92 3miaA1 ARG 195 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.04 3miaA1 PRO 196 HA -2.31 0.17 0.49 -0.51 4.44 2.29 3miaA1 PRO 196 HB2 -0.68 -0.00 0.12 -0.04 2.28 1.67 3miaA1 PRO 196 HB3 -0.62 0.04 0.16 -0.04 2.02 1.56 3miaA1 PRO 196 HG2 -0.30 -0.17 -0.01 -0.04 2.03 1.51 3miaA1 PRO 196 HG3 -0.19 -0.05 0.15 -0.04 2.03 1.89 3miaA1 PRO 196 HD2 -0.15 0.12 0.26 -0.04 3.68 3.87 3miaA1 PRO 196 HD3 -0.03 0.25 0.31 -0.04 3.65 4.14 3miaA1 PRO 197 HA -0.18 0.08 0.45 -0.51 4.44 4.28 3miaA1 PRO 197 HB2 -0.15 0.04 0.18 -0.04 2.28 2.31 3miaA1 PRO 197 HB3 0.16 0.04 0.04 -0.04 2.02 2.22 3miaA1 PRO 197 HG2 -0.45 0.07 0.07 -0.04 2.03 1.68 3miaA1 PRO 197 HG3 -0.37 0.05 0.02 -0.04 2.03 1.69 3miaA1 PRO 197 HD2 -1.13 0.18 0.24 -0.04 3.68 2.92 3miaA1 PRO 197 HD3 -2.45 0.17 0.17 -0.04 3.65 1.50 3miaA1 GLU 198 H -0.19 0.26 0.04 -0.55 8.60 8.17 3miaA1 GLU 198 HA 0.12 0.06 0.31 -0.75 4.29 4.02 3miaA1 GLU 198 HB2 0.15 0.00 0.01 -0.04 2.09 2.21 3miaA1 GLU 198 HB3 0.05 0.07 0.14 -0.04 1.99 2.21 3miaA1 GLU 198 HG2 -0.16 -0.13 -0.09 -0.04 2.34 1.93 3miaA1 GLU 198 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.18 3miaA1 LEU 199 H -0.18 0.12 -0.56 -0.55 8.37 7.19 3miaA1 LEU 199 HA -0.10 0.15 0.50 -0.75 4.35 4.15 3miaA1 LEU 199 HB2 -0.19 0.07 0.05 -0.04 1.64 1.53 3miaA1 LEU 199 HB3 -0.16 0.13 0.04 -0.04 1.64 1.61 3miaA1 LEU 199 HG -0.31 -0.19 -0.05 -0.04 1.64 1.05 3miaA1 LEU 199 HD13 -0.32 0.02 0.02 -0.04 0.93 0.61 3miaA1 LEU 199 HD23 -0.65 0.08 -0.01 -0.04 0.89 0.27 3miaA1 LEU 200 H -0.13 0.37 -0.03 -0.55 8.37 8.03 3miaA1 LEU 200 HA -0.06 0.03 0.50 -0.75 4.35 4.07 3miaA1 LEU 200 HB2 -0.08 0.08 0.17 -0.04 1.64 1.78 3miaA1 LEU 200 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.53 3miaA1 LEU 200 HG -0.09 0.20 -0.00 -0.04 1.64 1.70 3miaA1 LEU 200 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.74 3miaA1 LEU 200 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 3miaA1 LEU 201 H -0.17 0.48 -0.22 -0.55 8.37 7.92 3miaA1 LEU 201 HA -0.12 0.10 0.39 -0.75 4.35 3.97 3miaA1 LEU 201 HB2 -0.74 0.04 -0.04 -0.04 1.64 0.86 3miaA1 LEU 201 HB3 -0.58 -0.06 0.09 -0.04 1.64 1.05 3miaA1 LEU 201 HG -0.17 0.00 -0.15 -0.04 1.64 1.28 3miaA1 LEU 201 HD13 -0.69 -0.00 -0.06 -0.04 0.93 0.14 3miaA1 LEU 201 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.67 3miaA1 GLY 202 H -0.08 0.37 -0.85 -0.55 8.43 7.32 3miaA1 GLY 202 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 3miaA1 GLY 202 HA3 0.04 -0.03 0.54 -0.51 4.01 4.05 3miaA1 GLU 203 H -0.06 0.51 -0.04 -0.55 8.60 8.46 3miaA1 GLU 203 HA 0.29 -0.07 0.38 -0.75 4.29 4.14 3miaA1 GLU 203 HB2 0.20 0.01 0.04 -0.04 2.09 2.30 3miaA1 GLU 203 HB3 0.07 -0.03 -0.35 -0.04 1.99 1.64 3miaA1 GLU 203 HG2 0.23 -0.07 -0.19 -0.04 2.34 2.27 3miaA1 GLU 203 HG3 0.32 -0.05 -0.53 -0.04 2.34 2.04 3miaA1 ARG 204 H 0.17 0.03 0.22 -0.55 8.46 8.33 3miaA1 ARG 204 HA 0.35 0.33 0.97 -0.75 4.34 5.24 3miaA1 ARG 204 HB2 0.07 -0.06 0.15 -0.04 1.90 2.02 3miaA1 ARG 204 HB3 0.05 -0.10 0.20 -0.04 1.80 1.91 3miaA1 ARG 204 HG2 0.15 0.17 0.15 -0.04 1.67 2.09 3miaA1 ARG 204 HG3 0.10 0.07 -0.02 -0.04 1.67 1.77 3miaA1 ARG 204 HD2 0.05 -0.09 0.01 -0.04 3.22 3.15 3miaA1 ARG 204 HD3 0.05 -0.09 -0.00 -0.04 3.22 3.13 3miaA1 ASP 205 H 0.14 0.01 0.02 -0.55 8.40 8.02 3miaA1 ASP 205 HA -0.24 0.16 0.84 -0.75 4.63 4.63 3miaA1 ASP 205 HB2 -0.06 0.15 0.15 -0.04 2.71 2.91 3miaA1 ASP 205 HB3 0.02 -0.05 0.27 -0.04 2.70 2.90 3miaA1 TYR 206 H -0.22 0.23 -0.30 -0.55 8.29 7.46 3miaA1 TYR 206 HA 0.05 0.16 0.75 -0.75 4.56 4.76 3miaA1 TYR 206 HB2 -0.00 -0.10 0.04 -0.04 3.06 2.95 3miaA1 TYR 206 HB3 0.05 0.00 -0.17 -0.04 2.98 2.83 3miaA1 TYR 206 HD2 0.02 -0.06 -0.40 -0.04 7.15 6.67 3miaA1 TYR 206 HE2 0.02 0.11 -0.20 -0.04 6.85 6.74 3miaA1 GLY 207 H 0.10 0.07 0.10 -0.55 8.43 8.17 3miaA1 GLY 207 HA2 -0.35 0.21 0.62 -0.51 4.01 3.98 3miaA1 GLY 207 HA3 -0.21 0.11 0.28 -0.51 4.01 3.68 3miaA1 PRO 208 HA -0.71 -0.00 0.41 -0.51 4.44 3.63 3miaA1 PRO 208 HB2 -0.24 0.06 0.03 -0.04 2.28 2.09 3miaA1 PRO 208 HB3 -0.87 -0.00 0.10 -0.04 2.02 1.21 3miaA1 PRO 208 HG2 -0.21 0.09 0.04 -0.04 2.03 1.91 3miaA1 PRO 208 HG3 -0.88 0.09 0.05 -0.04 2.03 1.25 3miaA1 PRO 208 HD2 -0.29 0.15 0.13 -0.04 3.68 3.63 3miaA1 PRO 208 HD3 -1.13 0.17 0.13 -0.04 3.65 2.78 3miaA1 PRO 209 HA 0.03 0.11 0.59 -0.51 4.44 4.66 3miaA1 PRO 209 HB2 -0.03 -0.05 0.03 -0.04 2.28 2.19 3miaA1 PRO 209 HB3 -0.01 0.18 0.13 -0.04 2.02 2.28 3miaA1 PRO 209 HG2 -0.02 0.06 -0.07 -0.04 2.03 1.95 3miaA1 PRO 209 HG3 -0.01 0.14 -0.04 -0.04 2.03 2.07 3miaA1 PRO 209 HD2 -0.08 -0.03 -0.28 -0.04 3.68 3.26 3miaA1 PRO 209 HD3 -0.12 0.13 -0.05 -0.04 3.65 3.56 3miaA1 ILE 210 H -0.02 0.58 -0.05 -0.55 8.25 8.20 3miaA1 ILE 210 HA -0.01 0.10 0.47 -0.75 4.18 3.99 3miaA1 ILE 210 HB -0.11 0.06 0.11 -0.04 1.89 1.91 3miaA1 ILE 210 HG12 0.01 0.07 -0.03 -0.04 1.49 1.49 3miaA1 ILE 210 HG13 0.03 -0.09 -0.49 -0.04 1.21 0.61 3miaA1 ILE 210 HG23 -0.10 0.07 0.06 -0.04 0.93 0.91 3miaA1 ILE 210 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 3miaA1 ASP 211 H 0.07 0.32 -0.31 -0.55 8.40 7.93 3miaA1 ASP 211 HA 0.11 0.08 0.74 -0.75 4.63 4.80 3miaA1 ASP 211 HB2 0.30 0.22 0.13 -0.04 2.71 3.32 3miaA1 ASP 211 HB3 0.12 -0.00 0.06 -0.04 2.70 2.83 3miaA1 LEU 212 H 0.13 0.26 -0.08 -0.55 8.37 8.13 3miaA1 LEU 212 HA 0.09 0.02 0.54 -0.75 4.35 4.25 3miaA1 LEU 212 HB2 0.11 0.05 0.20 -0.04 1.64 1.96 3miaA1 LEU 212 HB3 0.10 0.14 0.02 -0.04 1.64 1.86 3miaA1 LEU 212 HG 0.11 -0.04 -0.06 -0.04 1.64 1.61 3miaA1 LEU 212 HD13 0.20 0.03 0.02 -0.04 0.93 1.14 3miaA1 LEU 212 HD23 0.10 0.02 -0.19 -0.04 0.89 0.78 3miaA1 TRP 213 H 0.28 0.35 -0.25 -0.55 7.97 7.80 3miaA1 TRP 213 HA -0.01 0.22 0.44 -0.75 4.62 4.52 3miaA1 TRP 213 HB2 -0.04 0.07 0.15 -0.04 3.23 3.38 3miaA1 TRP 213 HB3 -0.00 0.05 0.17 -0.04 3.23 3.41 3miaA1 TRP 213 HD1 0.05 0.28 -0.38 -0.04 7.22 7.13 3miaA1 TRP 213 HE1 0.00 0.10 -0.40 -0.04 10.20 9.86 3miaA1 TRP 213 HE3 -0.06 0.15 0.09 -0.04 7.59 7.72 3miaA1 TRP 213 HZ2 -0.02 0.01 -0.10 -0.04 7.44 7.29 3miaA1 TRP 213 HZ3 -0.07 -0.02 -0.58 -0.04 7.13 6.42 3miaA1 TRP 213 HH2 -0.02 0.00 -0.14 -0.04 7.19 7.00 3miaA1 GLY 214 H 0.31 0.34 -0.13 -0.55 8.43 8.41 3miaA1 GLY 214 HA2 0.24 0.05 0.35 -0.51 4.01 4.14 3miaA1 GLY 214 HA3 0.15 0.04 0.28 -0.51 4.01 3.97 3miaA1 ALA 215 H 0.05 0.40 -0.55 -0.55 8.40 7.76 3miaA1 ALA 215 HA -0.03 -0.05 0.37 -0.75 4.34 3.88 3miaA1 ALA 215 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 3miaA1 GLY 216 H -0.09 0.60 -0.41 -0.55 8.43 7.99 3miaA1 GLY 216 HA2 -0.12 -0.02 0.44 -0.51 4.01 3.80 3miaA1 GLY 216 HA3 -0.26 0.13 0.23 -0.51 4.01 3.60 3miaA1 CYS 217 H -0.16 0.39 -0.13 -0.55 8.50 8.04 3miaA1 CYS 217 HA -0.20 0.08 0.50 -0.75 4.58 4.21 3miaA1 CYS 217 HB2 0.25 0.02 0.05 -0.04 2.97 3.25 3miaA1 CYS 217 HB3 -0.16 -0.09 0.01 -0.04 2.97 2.69 3miaA1 ILE 218 H 0.04 0.51 -0.17 -0.55 8.25 8.08 3miaA1 ILE 218 HA 0.06 -0.04 0.29 -0.75 4.18 3.74 3miaA1 ILE 218 HB -0.03 0.17 -0.01 -0.04 1.89 1.98 3miaA1 ILE 218 HG12 -0.02 -0.18 -0.12 -0.04 1.49 1.14 3miaA1 ILE 218 HG13 0.03 0.14 -0.07 -0.04 1.21 1.27 3miaA1 ILE 218 HG23 -0.08 -0.00 -0.24 -0.04 0.93 0.57 3miaA1 ILE 218 HD13 -0.15 -0.04 -0.32 -0.04 0.88 0.33 3miaA1 MET 219 H -0.05 0.27 -0.61 -0.55 8.47 7.53 3miaA1 MET 219 HA -0.09 0.05 0.35 -0.75 4.52 4.08 3miaA1 MET 219 HB2 -0.04 0.13 0.07 -0.04 2.15 2.27 3miaA1 MET 219 HB3 -0.05 0.12 0.07 -0.04 2.03 2.13 3miaA1 MET 219 HG2 0.17 -0.00 -0.24 -0.04 2.63 2.52 3miaA1 MET 219 HG3 0.01 -0.03 -0.00 -0.04 2.56 2.50 3miaA1 MET 219 HE3 -0.45 -0.01 -0.05 -0.04 2.10 1.55 3miaA1 ALA 220 H -0.05 0.38 -0.23 -0.55 8.40 7.96 3miaA1 ALA 220 HA 0.14 0.05 0.44 -0.75 4.34 4.21 3miaA1 ALA 220 HB3 -0.10 0.05 0.12 -0.04 1.41 1.43 3miaA1 GLU 221 H -0.04 0.55 -0.17 -0.55 8.60 8.39 3miaA1 GLU 221 HA -0.06 -0.07 0.16 -0.75 4.29 3.56 3miaA1 GLU 221 HB2 -0.03 0.15 -0.10 -0.04 2.09 2.06 3miaA1 GLU 221 HB3 -0.02 -0.03 -0.16 -0.04 1.99 1.74 3miaA1 GLU 221 HG2 -0.05 0.01 -0.36 -0.04 2.34 1.90 3miaA1 GLU 221 HG3 -0.00 0.51 -0.04 -0.04 2.34 2.76 3miaA1 MET 222 H -0.11 0.25 -1.08 -0.55 8.47 6.98 3miaA1 MET 222 HA -0.40 -0.01 0.34 -0.75 4.52 3.69 3miaA1 MET 222 HB2 -0.64 0.34 0.12 -0.04 2.15 1.94 3miaA1 MET 222 HB3 -1.00 -0.09 0.00 -0.04 2.03 0.90 3miaA1 MET 222 HG2 -0.27 0.13 0.07 -0.04 2.63 2.52 3miaA1 MET 222 HG3 -0.44 -0.09 0.01 -0.04 2.56 1.99 3miaA1 MET 222 HE3 -0.92 -0.02 -0.02 -0.04 2.10 1.11 3miaA1 TRP 223 H 0.17 0.60 -0.14 -0.55 7.97 8.05 3miaA1 TRP 223 HA 0.01 0.20 0.87 -0.75 4.62 4.95 3miaA1 TRP 223 HB2 -0.06 -0.02 0.11 -0.04 3.23 3.22 3miaA1 TRP 223 HB3 0.06 -0.01 -0.21 -0.04 3.23 3.03 3miaA1 TRP 223 HD1 0.04 0.09 0.02 -0.04 7.22 7.34 3miaA1 TRP 223 HE1 0.03 -0.06 0.05 -0.04 10.20 10.17 3miaA1 TRP 223 HE3 -0.13 0.11 0.07 -0.04 7.59 7.60 3miaA1 TRP 223 HZ2 0.04 -0.06 0.00 -0.04 7.44 7.39 3miaA1 TRP 223 HZ3 -0.24 -0.02 -0.09 -0.04 7.13 6.73 3miaA1 TRP 223 HH2 -0.31 -0.07 -0.06 -0.04 7.19 6.71 3miaA1 THR 224 H 0.03 0.44 0.09 -0.55 8.28 8.29 3miaA1 THR 224 HA -0.23 0.09 0.38 -0.75 4.39 3.87 3miaA1 THR 224 HB -0.53 0.02 0.08 -0.04 4.32 3.85 3miaA1 THR 224 HG23 -0.57 0.01 -0.00 -0.04 1.22 0.62 3miaA1 ARG 225 H -0.01 0.25 -0.65 -0.55 8.46 7.50 3miaA1 ARG 225 HA 0.01 0.13 0.22 -0.75 4.34 3.94 3miaA1 ARG 225 HB2 0.04 0.07 -0.22 -0.04 1.90 1.75 3miaA1 ARG 225 HB3 0.04 0.03 0.20 -0.04 1.80 2.03 3miaA1 ARG 225 HG2 0.08 0.14 -0.21 -0.04 1.67 1.64 3miaA1 ARG 225 HG3 0.08 -0.07 -0.03 -0.04 1.67 1.61 3miaA1 ARG 225 HD2 0.07 0.42 0.12 -0.04 3.22 3.79 3miaA1 ARG 225 HD3 0.05 -0.00 0.00 -0.04 3.22 3.23 3miaA1 SER 226 H -0.07 0.06 -0.48 -0.55 8.46 7.42 3miaA1 SER 226 HA 0.00 -0.02 0.23 -0.75 4.49 3.95 3miaA1 SER 226 HB2 -0.06 -0.07 -0.02 -0.04 3.95 3.76 3miaA1 SER 226 HB3 -0.01 0.15 0.25 -0.04 3.93 4.28 3miaA1 PRO 227 HA -0.17 -0.05 0.34 -0.51 4.44 4.06 3miaA1 PRO 227 HB2 -0.57 0.04 0.05 -0.04 2.28 1.76 3miaA1 PRO 227 HB3 -0.24 0.02 -0.04 -0.04 2.02 1.72 3miaA1 PRO 227 HG2 0.40 0.03 0.02 -0.04 2.03 2.44 3miaA1 PRO 227 HG3 0.24 -0.03 0.02 -0.04 2.03 2.21 3miaA1 PRO 227 HD2 -0.02 0.17 0.12 -0.04 3.68 3.90 3miaA1 PRO 227 HD3 0.08 0.14 0.12 -0.04 3.65 3.94 3miaA1 ILE 228 H -0.22 0.10 0.15 -0.55 8.25 7.73 3miaA1 ILE 228 HA -0.22 0.19 0.46 -0.75 4.18 3.86 3miaA1 ILE 228 HB -0.17 0.02 0.12 -0.04 1.89 1.82 3miaA1 ILE 228 HG12 -0.20 -0.08 0.08 -0.04 1.49 1.25 3miaA1 ILE 228 HG13 -0.19 0.05 -0.25 -0.04 1.21 0.78 3miaA1 ILE 228 HG23 -0.20 0.01 0.02 -0.04 0.93 0.72 3miaA1 ILE 228 HD13 -0.20 -0.00 -0.02 -0.04 0.88 0.62 3miaA1 MET 229 H -0.36 0.04 -0.50 -0.55 8.47 7.10 3miaA1 MET 229 HA -0.25 0.16 0.69 -0.75 4.52 4.37 3miaA1 MET 229 HB2 -0.12 0.10 0.09 -0.04 2.15 2.18 3miaA1 MET 229 HB3 -0.09 -0.06 0.03 -0.04 2.03 1.86 3miaA1 MET 229 HG2 -0.09 0.15 -0.12 -0.04 2.63 2.53 3miaA1 MET 229 HG3 -0.14 -0.14 -0.67 -0.04 2.56 1.57 3miaA1 MET 229 HE3 -0.09 0.01 -0.10 -0.04 2.10 1.87 3miaA1 GLN 230 H -0.52 0.25 -0.12 -0.55 8.47 7.53 3miaA1 GLN 230 HA -2.10 0.10 0.63 -0.75 4.36 2.23 3miaA1 GLN 230 HB2 -0.63 0.01 0.13 -0.04 2.15 1.63 3miaA1 GLN 230 HB3 -1.42 0.01 0.08 -0.04 2.02 0.66 3miaA1 GLN 230 HG2 -2.05 -0.09 -0.12 -0.04 2.40 0.11 3miaA1 GLN 230 HG3 -0.81 0.07 -0.12 -0.04 2.39 1.50 3miaA1 GLN 230 HE21 -0.26 -0.05 -0.05 -0.04 6.97 6.57 3miaA1 GLN 230 HE22 -0.38 0.63 0.03 -0.04 7.69 7.92 3miaA1 GLY 231 H -0.15 0.35 -0.09 -0.55 8.43 7.99 3miaA1 GLY 231 HA2 -0.73 0.03 0.17 -0.51 4.01 2.97 3miaA1 GLY 231 HA3 -0.10 0.00 0.15 -0.51 4.01 3.54 3miaA1 ASN 232 H 0.26 -0.04 0.19 -0.55 8.53 8.39 3miaA1 ASN 232 HA 0.22 0.26 0.84 -0.75 4.76 5.32 3miaA1 ASN 232 HB2 0.24 -0.08 0.06 -0.04 2.88 3.06 3miaA1 ASN 232 HB3 0.15 0.02 0.10 -0.04 2.79 3.02 3miaA1 ASN 232 HD21 0.15 0.03 -0.02 -0.04 7.03 7.15 3miaA1 ASN 232 HD22 0.16 -0.01 0.02 -0.04 7.74 7.87 3miaA1 THR 233 H 0.19 -0.04 0.18 -0.55 8.28 8.06 3miaA1 THR 233 HA 0.07 0.32 0.82 -0.75 4.39 4.85 3miaA1 THR 233 HB 0.06 0.06 0.14 -0.04 4.32 4.55 3miaA1 THR 233 HG23 0.08 0.06 -0.21 -0.04 1.22 1.11 3miaA1 GLU 234 H 0.04 0.27 0.17 -0.55 8.60 8.54 3miaA1 GLU 234 HA 0.04 0.13 0.41 -0.75 4.29 4.12 3miaA1 GLU 234 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 3miaA1 GLU 234 HB3 0.01 0.15 0.10 -0.04 1.99 2.21 3miaA1 GLU 234 HG2 0.02 -0.00 0.06 -0.04 2.34 2.37 3miaA1 GLU 234 HG3 0.02 -0.04 0.13 -0.04 2.34 2.40 3miaA1 GLN 235 H 0.05 0.07 -0.14 -0.55 8.47 7.91 3miaA1 GLN 235 HA 0.04 0.21 0.45 -0.75 4.36 4.31 3miaA1 GLN 235 HB2 0.03 0.07 0.09 -0.04 2.15 2.29 3miaA1 GLN 235 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 3miaA1 GLN 235 HG2 0.03 -0.04 -0.10 -0.04 2.40 2.25 3miaA1 GLN 235 HG3 0.02 0.15 0.06 -0.04 2.39 2.59 3miaA1 GLN 235 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 3miaA1 GLN 235 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 3miaA1 HIS 236 H 0.16 0.02 -0.30 -0.55 8.41 7.74 3miaA1 HIS 236 HA 0.02 0.15 0.53 -0.75 4.63 4.57 3miaA1 HIS 236 HB2 0.03 0.06 0.11 -0.04 3.26 3.42 3miaA1 HIS 236 HB3 0.05 -0.28 0.22 -0.04 3.20 3.14 3miaA1 HIS 236 HD2 0.01 -0.03 0.14 -0.04 6.97 7.05 3miaA1 HIS 236 HE1 -0.00 0.12 -0.04 -0.04 7.75 7.78 3miaA1 GLN 237 H 0.08 0.48 -0.20 -0.55 8.47 8.29 3miaA1 GLN 237 HA -0.06 0.02 0.43 -0.75 4.36 4.00 3miaA1 GLN 237 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 3miaA1 GLN 237 HB3 0.04 0.14 0.14 -0.04 2.02 2.30 3miaA1 GLN 237 HG2 0.09 0.12 -0.07 -0.04 2.40 2.49 3miaA1 GLN 237 HG3 0.07 0.03 -0.16 -0.04 2.39 2.29 3miaA1 GLN 237 HE21 -0.04 0.50 0.12 -0.04 6.97 7.51 3miaA1 GLN 237 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.64 3miaA1 LEU 238 H 0.04 0.52 -0.01 -0.55 8.37 8.38 3miaA1 LEU 238 HA 0.04 0.05 0.30 -0.75 4.35 3.99 3miaA1 LEU 238 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 3miaA1 LEU 238 HB3 0.04 0.01 -0.05 -0.04 1.64 1.59 3miaA1 LEU 238 HG -0.01 -0.03 0.02 -0.04 1.64 1.59 3miaA1 LEU 238 HD13 0.00 0.10 -0.08 -0.04 0.93 0.91 3miaA1 LEU 238 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 3miaA1 ALA 239 H 0.08 0.21 -0.72 -0.55 8.40 7.41 3miaA1 ALA 239 HA 0.06 -0.02 0.41 -0.75 4.34 4.04 3miaA1 ALA 239 HB3 0.14 0.11 0.14 -0.04 1.41 1.75 3miaA1 LEU 240 H 0.05 0.59 -0.00 -0.55 8.37 8.46 3miaA1 LEU 240 HA 0.03 -0.02 0.35 -0.75 4.35 3.95 3miaA1 LEU 240 HB2 -0.06 0.13 0.14 -0.04 1.64 1.80 3miaA1 LEU 240 HB3 -0.07 0.01 -0.00 -0.04 1.64 1.54 3miaA1 LEU 240 HG -0.04 0.03 0.07 -0.04 1.64 1.66 3miaA1 LEU 240 HD13 -0.52 -0.05 -0.30 -0.04 0.93 0.02 3miaA1 LEU 240 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 3miaA1 ILE 241 H 0.07 0.50 -0.41 -0.55 8.25 7.85 3miaA1 ILE 241 HA 0.14 0.04 0.43 -0.75 4.18 4.03 3miaA1 ILE 241 HB 0.10 0.11 0.09 -0.04 1.89 2.15 3miaA1 ILE 241 HG12 0.41 -0.01 -0.07 -0.04 1.49 1.78 3miaA1 ILE 241 HG13 0.13 0.04 -0.07 -0.04 1.21 1.27 3miaA1 ILE 241 HG23 0.23 -0.01 -0.13 -0.04 0.93 0.98 3miaA1 ILE 241 HD13 0.05 -0.02 -0.22 -0.04 0.88 0.66 3miaA1 SER 242 H 0.08 0.55 -0.11 -0.55 8.46 8.43 3miaA1 SER 242 HA 0.09 0.36 0.44 -0.75 4.49 4.63 3miaA1 SER 242 HB2 0.06 0.01 0.12 -0.04 3.95 4.10 3miaA1 SER 242 HB3 0.07 -0.11 -0.01 -0.04 3.93 3.84 3miaA1 GLN 243 H 0.05 0.60 -0.08 -0.55 8.47 8.49 3miaA1 GLN 243 HA 0.03 -0.03 0.36 -0.75 4.36 3.97 3miaA1 GLN 243 HB2 0.03 0.12 0.02 -0.04 2.15 2.28 3miaA1 GLN 243 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 3miaA1 GLN 243 HG2 0.03 -0.09 -0.02 -0.04 2.40 2.28 3miaA1 GLN 243 HG3 0.04 0.20 0.01 -0.04 2.39 2.60 3miaA1 GLN 243 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 3miaA1 GLN 243 HE22 0.04 -0.05 -0.06 -0.04 7.69 7.58 3miaA1 LEU 244 H 0.05 0.13 -0.74 -0.55 8.37 7.26 3miaA1 LEU 244 HA 0.01 0.16 0.96 -0.75 4.35 4.72 3miaA1 LEU 244 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 3miaA1 LEU 244 HB3 0.03 0.06 0.14 -0.04 1.64 1.83 3miaA1 LEU 244 HG -0.03 -0.01 -0.25 -0.04 1.64 1.31 3miaA1 LEU 244 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.79 3miaA1 LEU 244 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.72 3miaA1 CYS 245 H 0.08 0.76 0.15 -0.55 8.50 8.95 3miaA1 CYS 245 HA 0.05 -0.02 0.77 -0.75 4.58 4.62 3miaA1 CYS 245 HB2 0.16 0.14 0.05 -0.04 2.97 3.28 3miaA1 CYS 245 HB3 0.14 -0.06 0.10 -0.04 2.97 3.11 3miaA1 GLY 246 H 0.07 0.34 -0.17 -0.55 8.43 8.12 3miaA1 GLY 246 HA2 0.05 -0.06 -0.38 -0.51 4.01 3.10 3miaA1 GLY 246 HA3 0.07 0.11 0.67 -0.51 4.01 4.35 3miaA1 SER 247 H 0.06 0.48 -0.01 -0.55 8.46 8.44 3miaA1 SER 247 HA 0.08 0.04 0.46 -0.75 4.49 4.32 3miaA1 SER 247 HB2 0.06 0.06 -0.06 -0.04 3.95 3.98 3miaA1 SER 247 HB3 0.07 0.11 0.01 -0.04 3.93 4.08 3miaA1 ILE 248 H 0.11 0.18 0.11 -0.55 8.25 8.10 3miaA1 ILE 248 HA 0.20 0.06 0.51 -0.75 4.18 4.19 3miaA1 ILE 248 HB 0.12 0.05 0.18 -0.04 1.89 2.20 3miaA1 ILE 248 HG12 0.25 0.00 -0.05 -0.04 1.49 1.64 3miaA1 ILE 248 HG13 0.13 0.01 0.04 -0.04 1.21 1.36 3miaA1 ILE 248 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3miaA1 ILE 248 HD13 0.11 -0.00 -0.02 -0.04 0.88 0.93 3miaA1 THR 249 H 0.12 0.25 0.21 -0.55 8.28 8.32 3miaA1 THR 249 HA 0.08 0.34 0.96 -0.75 4.39 5.02 3miaA1 THR 249 HB 0.07 0.04 0.09 -0.04 4.32 4.47 3miaA1 THR 249 HG23 0.08 0.09 -0.26 -0.04 1.22 1.08 3miaA1 PRO 250 HA -0.08 0.18 0.19 -0.51 4.44 4.22 3miaA1 PRO 250 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.31 3miaA1 PRO 250 HB3 -0.07 -0.14 0.15 -0.04 2.02 1.92 3miaA1 PRO 250 HG2 0.03 0.10 0.05 -0.04 2.03 2.16 3miaA1 PRO 250 HG3 -0.17 0.02 -0.00 -0.04 2.03 1.84 3miaA1 PRO 250 HD2 0.05 0.13 0.15 -0.04 3.68 3.97 3miaA1 PRO 250 HD3 0.08 0.28 0.22 -0.04 3.65 4.19 3miaA1 GLU 251 H 0.05 0.01 -0.77 -0.55 8.60 7.34 3miaA1 GLU 251 HA 0.04 0.16 0.60 -0.75 4.29 4.34 3miaA1 GLU 251 HB2 0.06 0.01 0.00 -0.04 2.09 2.11 3miaA1 GLU 251 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 3miaA1 GLU 251 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 3miaA1 GLU 251 HG3 0.04 -0.10 -0.06 -0.04 2.34 2.17 3miaA1 VAL 252 H 0.10 0.11 -0.02 -0.55 8.24 7.89 3miaA1 VAL 252 HA 0.09 0.18 0.73 -0.75 4.13 4.38 3miaA1 VAL 252 HB 0.09 -0.03 0.08 -0.04 2.12 2.22 3miaA1 VAL 252 HG13 0.18 0.02 -0.03 -0.04 0.97 1.11 3miaA1 VAL 252 HG23 0.08 0.01 0.08 -0.04 0.95 1.07 3miaA1 TRP 253 H 0.21 0.31 -0.08 -0.55 7.97 7.87 3miaA1 TRP 253 HA 0.01 0.18 0.70 -0.75 4.62 4.75 3miaA1 TRP 253 HB2 0.01 -0.04 -0.17 -0.04 3.23 2.99 3miaA1 TRP 253 HB3 -0.01 0.05 0.03 -0.04 3.23 3.25 3miaA1 TRP 253 HD1 0.01 0.16 -0.35 -0.04 7.22 7.00 3miaA1 TRP 253 HE1 0.08 0.03 -0.09 -0.04 10.20 10.18 3miaA1 TRP 253 HE3 -0.03 -0.02 -0.15 -0.04 7.59 7.34 3miaA1 TRP 253 HZ2 0.10 -0.02 0.00 -0.04 7.44 7.48 3miaA1 TRP 253 HZ3 -0.13 -0.02 -0.08 -0.04 7.13 6.86 3miaA1 TRP 253 HH2 -0.24 -0.11 -0.17 -0.04 7.19 6.63 3miaA1 PRO 254 HA 0.03 0.05 0.49 -0.51 4.44 4.50 3miaA1 PRO 254 HB2 0.07 0.01 -0.02 -0.04 2.28 2.30 3miaA1 PRO 254 HB3 0.06 0.08 0.09 -0.04 2.02 2.20 3miaA1 PRO 254 HG2 0.15 -0.01 0.02 -0.04 2.03 2.15 3miaA1 PRO 254 HG3 0.09 0.07 -0.00 -0.04 2.03 2.14 3miaA1 PRO 254 HD2 0.20 0.19 -0.11 -0.04 3.68 3.92 3miaA1 PRO 254 HD3 0.12 0.24 -0.32 -0.04 3.65 3.65 3miaA1 ASN 255 H -0.07 0.14 0.26 -0.55 8.53 8.31 3miaA1 ASN 255 HA -0.12 -0.03 0.42 -0.75 4.76 4.27 3miaA1 ASN 255 HB2 -0.02 0.27 -0.31 -0.04 2.88 2.77 3miaA1 ASN 255 HB3 -0.13 0.00 0.19 -0.04 2.79 2.82 3miaA1 ASN 255 HD21 -0.03 0.02 0.01 -0.04 7.03 6.98 3miaA1 ASN 255 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.54 3miaA1 VAL 256 H -0.38 0.42 -0.14 -0.55 8.24 7.60 3miaA1 VAL 256 HA -0.69 0.05 0.25 -0.75 4.13 2.98 3miaA1 VAL 256 HB -1.46 0.12 -0.03 -0.04 2.12 0.71 3miaA1 VAL 256 HG13 -0.56 -0.03 -0.35 -0.04 0.97 -0.02 3miaA1 VAL 256 HG23 -1.14 0.00 -0.08 -0.04 0.95 -0.31 3miaA1 ASP 257 H -0.34 -0.18 -0.87 -0.55 8.40 6.46 3miaA1 ASP 257 HA -0.25 0.08 0.29 -0.75 4.63 4.00 3miaA1 ASP 257 HB2 -0.11 -0.09 0.08 -0.04 2.71 2.55 3miaA1 ASP 257 HB3 0.00 0.06 -0.04 -0.04 2.70 2.67 3miaA1 ASN 258 H -0.19 0.14 -0.03 -0.55 8.53 7.91 3miaA1 ASN 258 HA -0.08 -0.02 0.29 -0.75 4.76 4.19 3miaA1 ASN 258 HB2 -0.33 0.12 0.08 -0.04 2.88 2.70 3miaA1 ASN 258 HB3 -0.20 -0.03 -0.03 -0.04 2.79 2.49 3miaA1 ASN 258 HD21 -0.07 -0.03 0.04 -0.04 7.03 6.93 3miaA1 ASN 258 HD22 -0.09 0.00 0.03 -0.04 7.74 7.65 3miaA1 TYR 259 H -0.30 0.17 -0.46 -0.55 8.29 7.14 3miaA1 TYR 259 HA -0.04 -0.07 0.36 -0.75 4.56 4.06 3miaA1 TYR 259 HB2 -0.14 0.16 0.10 -0.04 3.06 3.14 3miaA1 TYR 259 HB3 -0.04 0.04 0.01 -0.04 2.98 2.96 3miaA1 TYR 259 HD2 -0.28 0.12 0.02 -0.04 7.15 6.97 3miaA1 TYR 259 HE2 -0.16 -0.07 -0.06 -0.04 6.85 6.52 3miaA1 GLU 260 H 0.12 0.10 0.22 -0.55 8.60 8.50 3miaA1 GLU 260 HA 0.05 0.10 0.48 -0.75 4.29 4.16 3miaA1 GLU 260 HB2 0.06 0.04 0.23 -0.04 2.09 2.38 3miaA1 GLU 260 HB3 0.06 -0.09 0.18 -0.04 1.99 2.10 3miaA1 GLU 260 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 3miaA1 GLU 260 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3miaA1 LEU 261 H 0.07 0.17 -0.03 -0.55 8.37 8.04 3miaA1 LEU 261 HA 0.03 -0.03 0.23 -0.75 4.35 3.82 3miaA1 LEU 261 HB2 0.01 0.10 -0.14 -0.04 1.64 1.58 3miaA1 LEU 261 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 3miaA1 LEU 261 HG 0.03 -0.04 0.00 -0.04 1.64 1.59 3miaA1 LEU 261 HD13 -0.00 -0.00 -0.14 -0.04 0.93 0.75 3miaA1 LEU 261 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3miaA1 TYR 262 H 0.19 0.32 -0.99 -0.55 8.29 7.26 3miaA1 TYR 262 HA -0.06 -0.02 0.26 -0.75 4.56 3.98 3miaA1 TYR 262 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 3miaA1 TYR 262 HB3 -0.01 0.20 0.14 -0.04 2.98 3.26 3miaA1 TYR 262 HD2 -0.08 0.03 0.05 -0.04 7.15 7.11 3miaA1 TYR 262 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.72 3miaA1 GLU 263 H 0.00 0.29 -0.16 -0.55 8.60 8.18 3miaA1 GLU 263 HA -0.30 0.13 0.64 -0.75 4.29 4.00 3miaA1 GLU 263 HB2 -0.09 0.03 0.08 -0.04 2.09 2.07 3miaA1 GLU 263 HB3 -0.04 -0.02 0.16 -0.04 1.99 2.04 3miaA1 GLU 263 HG2 -0.12 -0.01 0.01 -0.04 2.34 2.18 3miaA1 GLU 263 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 3miaA1 LYS 264 H -0.03 0.15 -0.01 -0.55 8.42 7.98 3miaA1 LYS 264 HA -0.03 0.00 0.26 -0.75 4.32 3.79 3miaA1 LYS 264 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 3miaA1 LYS 264 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.84 3miaA1 LYS 264 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3miaA1 LYS 264 HG3 -0.00 0.10 0.07 -0.04 1.46 1.59 3miaA1 LYS 264 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 3miaA1 LYS 264 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3miaA1 LYS 264 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3miaA1 LYS 264 HE3 0.01 0.09 -0.01 -0.04 2.99 3.03 3miaA1 LEU 265 H -0.07 0.46 -1.19 -0.55 8.37 7.02 3miaA1 LEU 265 HA -0.02 -0.02 0.90 -0.75 4.35 4.45 3miaA1 LEU 265 HB2 -0.02 0.34 -0.06 -0.04 1.64 1.86 3miaA1 LEU 265 HB3 -0.01 0.09 -0.08 -0.04 1.64 1.59 3miaA1 LEU 265 HG -0.00 -0.02 -0.19 -0.04 1.64 1.38 3miaA1 LEU 265 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.76 3miaA1 LEU 265 HD23 0.00 -0.05 0.03 -0.04 0.89 0.83 3miaA1 GLU 266 H -0.02 0.00 0.12 -0.55 8.60 8.16 3miaA1 GLU 266 HA -0.03 0.03 0.38 -0.75 4.29 3.91 3miaA1 GLU 266 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 3miaA1 GLU 266 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 3miaA1 GLU 266 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3miaA1 GLU 266 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3miaA1 LEU 267 H -0.03 0.05 0.03 -0.55 8.37 7.88 3miaA1 LEU 267 HA 0.01 -0.00 0.48 -0.75 4.35 4.08 3miaA1 LEU 267 HB2 -0.06 0.36 -0.35 -0.04 1.64 1.55 3miaA1 LEU 267 HB3 -0.05 -0.06 0.16 -0.04 1.64 1.65 3miaA1 LEU 267 HG 0.03 -0.01 0.07 -0.04 1.64 1.69 3miaA1 LEU 267 HD13 0.09 0.03 0.04 -0.04 0.93 1.06 3miaA1 LEU 267 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 3miaA1 VAL 268 H 0.02 0.10 0.06 -0.55 8.24 7.87 3miaA1 VAL 268 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 3miaA1 VAL 268 HB 0.02 0.03 0.12 -0.04 2.12 2.25 3miaA1 VAL 268 HG13 0.04 0.02 -0.01 -0.04 0.97 0.98 3miaA1 VAL 268 HG23 0.02 -0.04 -0.02 -0.04 0.95 0.86 3miaA1 LYS 269 H 0.01 0.04 0.23 -0.55 8.42 8.15 3miaA1 LYS 269 HA 0.04 0.23 0.91 -0.75 4.32 4.75 3miaA1 LYS 269 HB2 0.00 0.12 0.07 -0.04 1.87 2.02 3miaA1 LYS 269 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3miaA1 LYS 269 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 3miaA1 LYS 269 HG3 0.05 0.04 0.05 -0.04 1.46 1.55 3miaA1 LYS 269 HD2 0.01 -0.05 0.01 -0.04 1.69 1.63 3miaA1 LYS 269 HD3 -0.01 0.12 0.01 -0.04 1.68 1.76 3miaA1 LYS 269 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 3miaA1 LYS 269 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 3miaA1 GLY 270 H 0.02 -0.01 0.06 -0.55 8.43 7.96 3miaA1 GLY 270 HA2 0.02 0.25 0.83 -0.51 4.01 4.60 3miaA1 GLY 270 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 3miaA1 GLN 271 H 0.03 -0.05 -0.17 -0.55 8.47 7.74 3miaA1 GLN 271 HA 0.02 0.03 0.30 -0.75 4.36 3.97 3miaA1 GLN 271 HB2 0.05 -0.05 -0.22 -0.04 2.15 1.89 3miaA1 GLN 271 HB3 0.04 0.26 -0.15 -0.04 2.02 2.12 3miaA1 GLN 271 HG2 0.03 -0.24 -0.09 -0.04 2.40 2.06 3miaA1 GLN 271 HG3 0.04 0.03 -0.27 -0.04 2.39 2.15 3miaA1 GLN 271 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 3miaA1 GLN 271 HE22 0.03 -0.05 -0.07 -0.04 7.69 7.56 3miaA1 LYS 272 H 0.02 0.18 0.15 -0.55 8.42 8.22 3miaA1 LYS 272 HA 0.03 0.14 0.95 -0.75 4.32 4.69 3miaA1 LYS 272 HB2 0.02 -0.00 0.01 -0.04 1.87 1.86 3miaA1 LYS 272 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 3miaA1 LYS 272 HG2 0.02 0.04 -0.07 -0.04 1.46 1.42 3miaA1 LYS 272 HG3 0.02 0.04 -0.12 -0.04 1.46 1.35 3miaA1 LYS 272 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3miaA1 LYS 272 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3miaA1 LYS 272 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3miaA1 LYS 272 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 3miaA1 ARG 273 H 0.03 0.10 0.12 -0.55 8.46 8.16 3miaA1 ARG 273 HA 0.03 0.05 -0.15 -0.75 4.34 3.52 3miaA1 ARG 273 HB2 0.04 0.08 0.22 -0.04 1.90 2.19 3miaA1 ARG 273 HB3 0.02 -0.10 0.14 -0.04 1.80 1.82 3miaA1 ARG 273 HG2 0.01 -0.32 0.04 -0.04 1.67 1.36 3miaA1 ARG 273 HG3 0.03 0.25 0.27 -0.04 1.67 2.18 3miaA1 ARG 273 HD2 0.03 0.02 0.11 -0.04 3.22 3.34 3miaA1 ARG 273 HD3 0.01 -0.10 0.04 -0.04 3.22 3.13 3miaA1 LYS 274 H 0.01 0.70 0.28 -0.55 8.42 8.86 3miaA1 LYS 274 HA -0.01 0.10 0.84 -0.75 4.32 4.51 3miaA1 LYS 274 HB2 -0.00 0.11 0.16 -0.04 1.87 2.10 3miaA1 LYS 274 HB3 -0.01 -0.14 0.21 -0.04 1.79 1.81 3miaA1 LYS 274 HG2 0.00 -0.10 -0.14 -0.04 1.46 1.19 3miaA1 LYS 274 HG3 0.01 0.29 -0.42 -0.04 1.46 1.29 3miaA1 LYS 274 HD2 0.01 0.38 0.15 -0.04 1.69 2.18 3miaA1 LYS 274 HD3 0.00 -0.13 0.05 -0.04 1.68 1.56 3miaA1 LYS 274 HE2 0.01 -0.13 0.02 -0.04 2.99 2.85 3miaA1 LYS 274 HE3 0.02 0.27 0.08 -0.04 2.99 3.32 3miaA1 VAL 275 H -0.01 0.18 0.13 -0.55 8.24 7.99 3miaA1 VAL 275 HA -0.05 0.10 0.38 -0.75 4.13 3.80 3miaA1 VAL 275 HB -0.04 -0.09 0.18 -0.04 2.12 2.13 3miaA1 VAL 275 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.66 3miaA1 VAL 275 HG23 -0.04 0.07 0.08 -0.04 0.95 1.01 3miaA1 LYS 276 H -0.04 0.16 -0.05 -0.55 8.42 7.93 3miaA1 LYS 276 HA -0.09 0.07 0.28 -0.75 4.32 3.83 3miaA1 LYS 276 HB2 -0.04 0.01 -0.04 -0.04 1.87 1.75 3miaA1 LYS 276 HB3 -0.07 0.02 0.02 -0.04 1.79 1.72 3miaA1 LYS 276 HG2 -0.07 0.10 -0.04 -0.04 1.46 1.40 3miaA1 LYS 276 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 3miaA1 LYS 276 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.47 3miaA1 LYS 276 HD3 -0.04 0.03 -0.14 -0.04 1.68 1.49 3miaA1 LYS 276 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 3miaA1 LYS 276 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 3miaA1 ASP 277 H -0.03 0.16 -0.73 -0.55 8.40 7.24 3miaA1 ASP 277 HA -0.04 0.08 0.59 -0.75 4.63 4.51 3miaA1 ASP 277 HB2 -0.02 0.15 0.22 -0.04 2.71 3.02 3miaA1 ASP 277 HB3 -0.02 0.01 0.02 -0.04 2.70 2.66 3miaA1 ARG 278 H -0.02 0.69 0.24 -0.55 8.46 8.82 3miaA1 ARG 278 HA 0.02 0.00 0.40 -0.75 4.34 4.01 3miaA1 ARG 278 HB2 -0.02 0.11 0.16 -0.04 1.90 2.10 3miaA1 ARG 278 HB3 0.01 -0.02 0.07 -0.04 1.80 1.81 3miaA1 ARG 278 HG2 0.00 -0.06 0.10 -0.04 1.67 1.67 3miaA1 ARG 278 HG3 -0.01 0.05 0.15 -0.04 1.67 1.82 3miaA1 ARG 278 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 3miaA1 ARG 278 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 3miaA1 LEU 279 H -0.02 0.38 -0.44 -0.55 8.37 7.73 3miaA1 LEU 279 HA 0.18 0.14 0.80 -0.75 4.35 4.72 3miaA1 LEU 279 HB2 -0.09 0.08 -0.05 -0.04 1.64 1.55 3miaA1 LEU 279 HB3 -0.10 -0.11 0.01 -0.04 1.64 1.40 3miaA1 LEU 279 HG -0.08 0.05 -0.07 -0.04 1.64 1.50 3miaA1 LEU 279 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 3miaA1 LEU 279 HD23 -0.15 0.00 -0.01 -0.04 0.89 0.69 3miaA1 LYS 280 H -0.04 0.31 -0.34 -0.55 8.42 7.80 3miaA1 LYS 280 HA -0.11 -0.08 0.35 -0.75 4.32 3.72 3miaA1 LYS 280 HB2 -0.06 0.27 0.47 -0.04 1.87 2.50 3miaA1 LYS 280 HB3 -0.06 -0.01 0.13 -0.04 1.79 1.82 3miaA1 LYS 280 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.29 3miaA1 LYS 280 HG3 -0.08 -0.03 0.09 -0.04 1.46 1.39 3miaA1 LYS 280 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 3miaA1 LYS 280 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.53 3miaA1 LYS 280 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3miaA1 LYS 280 HE3 -0.05 0.03 0.10 -0.04 2.99 3.03 3miaA1 ALA 281 H -0.07 0.19 -0.42 -0.55 8.40 7.55 3miaA1 ALA 281 HA -0.15 0.01 0.35 -0.75 4.34 3.79 3miaA1 ALA 281 HB3 -0.38 -0.01 0.04 -0.04 1.41 1.03 3miaA1 TYR 282 H 0.01 0.11 -0.12 -0.55 8.29 7.74 3miaA1 TYR 282 HA -0.01 0.08 0.41 -0.75 4.56 4.29 3miaA1 TYR 282 HB2 -0.06 -0.06 0.10 -0.04 3.06 3.00 3miaA1 TYR 282 HB3 0.10 0.02 -0.19 -0.04 2.98 2.87 3miaA1 TYR 282 HD2 -0.01 0.07 0.05 -0.04 7.15 7.22 3miaA1 TYR 282 HE2 -0.02 0.11 0.07 -0.04 6.85 6.96 3miaA1 VAL 283 H -0.16 0.39 -0.00 -0.55 8.24 7.92 3miaA1 VAL 283 HA -1.50 0.07 0.47 -0.75 4.13 2.42 3miaA1 VAL 283 HB -0.47 0.02 -0.05 -0.04 2.12 1.58 3miaA1 VAL 283 HG13 -1.08 -0.02 -0.33 -0.04 0.97 -0.50 3miaA1 VAL 283 HG23 -0.84 -0.00 -0.04 -0.04 0.95 0.03 3miaA1 ARG 284 H -0.26 0.22 -0.10 -0.55 8.46 7.77 3miaA1 ARG 284 HA -0.15 0.07 0.35 -0.75 4.34 3.86 3miaA1 ARG 284 HB2 -0.11 0.22 0.39 -0.04 1.90 2.35 3miaA1 ARG 284 HB3 -0.08 -0.12 0.03 -0.04 1.80 1.59 3miaA1 ARG 284 HG2 -0.08 -0.00 -0.06 -0.04 1.67 1.49 3miaA1 ARG 284 HG3 -0.11 0.15 -0.58 -0.04 1.67 1.09 3miaA1 ARG 284 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3miaA1 ARG 284 HD3 -0.02 -0.12 -0.01 -0.04 3.22 3.03 3miaA1 ASP 285 H -0.17 0.41 0.09 -0.55 8.40 8.19 3miaA1 ASP 285 HA -0.08 0.09 0.43 -0.75 4.63 4.32 3miaA1 ASP 285 HB2 0.05 0.09 0.16 -0.04 2.71 2.98 3miaA1 ASP 285 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.65 3miaA1 PRO 286 HA -0.16 0.13 0.44 -0.51 4.44 4.34 3miaA1 PRO 286 HB2 -0.53 -0.02 0.06 -0.04 2.28 1.75 3miaA1 PRO 286 HB3 -0.22 0.05 0.09 -0.04 2.02 1.90 3miaA1 PRO 286 HG2 -0.22 0.04 0.10 -0.04 2.03 1.91 3miaA1 PRO 286 HG3 -0.15 0.13 0.12 -0.04 2.03 2.09 3miaA1 PRO 286 HD2 -0.20 0.06 0.23 -0.04 3.68 3.72 3miaA1 PRO 286 HD3 -0.12 0.21 0.27 -0.04 3.65 3.97 3miaA1 TYR 287 H -0.20 0.21 -0.07 -0.55 8.29 7.68 3miaA1 TYR 287 HA 0.14 0.07 0.43 -0.75 4.56 4.45 3miaA1 TYR 287 HB2 0.23 0.09 -0.03 -0.04 3.06 3.31 3miaA1 TYR 287 HB3 0.31 -0.08 -0.11 -0.04 2.98 3.06 3miaA1 TYR 287 HD2 0.11 0.03 -0.07 -0.04 7.15 7.18 3miaA1 TYR 287 HE2 0.04 0.03 -0.03 -0.04 6.85 6.84 3miaA1 ALA 288 H -0.02 0.17 -0.37 -0.55 8.40 7.63 3miaA1 ALA 288 HA -0.82 0.06 0.40 -0.75 4.34 3.22 3miaA1 ALA 288 HB3 -0.44 0.07 -0.03 -0.04 1.41 0.97 3miaA1 LEU 289 H -0.21 0.30 -0.41 -0.55 8.37 7.50 3miaA1 LEU 289 HA -0.24 0.05 0.37 -0.75 4.35 3.77 3miaA1 LEU 289 HB2 -0.16 0.12 0.12 -0.04 1.64 1.68 3miaA1 LEU 289 HB3 -0.12 -0.05 -0.07 -0.04 1.64 1.35 3miaA1 LEU 289 HG -0.31 -0.04 -0.16 -0.04 1.64 1.08 3miaA1 LEU 289 HD13 -0.17 0.03 -0.17 -0.04 0.93 0.58 3miaA1 LEU 289 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.61 3miaA1 ASP 290 H -0.03 0.46 -0.14 -0.55 8.40 8.13 3miaA1 ASP 290 HA 0.02 0.05 0.40 -0.75 4.63 4.34 3miaA1 ASP 290 HB2 0.11 0.10 0.12 -0.04 2.71 3.00 3miaA1 ASP 290 HB3 0.34 0.03 0.11 -0.04 2.70 3.14 3miaA1 LEU 291 H -0.16 0.45 -0.20 -0.55 8.37 7.92 3miaA1 LEU 291 HA -0.13 0.02 0.39 -0.75 4.35 3.87 3miaA1 LEU 291 HB2 -0.77 0.03 0.10 -0.04 1.64 0.95 3miaA1 LEU 291 HB3 -0.42 0.09 0.09 -0.04 1.64 1.36 3miaA1 LEU 291 HG -0.15 0.01 -0.18 -0.04 1.64 1.28 3miaA1 LEU 291 HD13 -0.11 -0.03 -0.01 -0.04 0.93 0.74 3miaA1 LEU 291 HD23 -0.22 -0.00 -0.07 -0.04 0.89 0.55 3miaA1 ILE 292 H -0.21 0.56 -0.14 -0.55 8.25 7.91 3miaA1 ILE 292 HA -0.13 -0.00 0.31 -0.75 4.18 3.60 3miaA1 ILE 292 HB -0.16 0.08 0.02 -0.04 1.89 1.78 3miaA1 ILE 292 HG12 -0.09 -0.08 -0.03 -0.04 1.49 1.25 3miaA1 ILE 292 HG13 -0.22 0.41 0.13 -0.04 1.21 1.49 3miaA1 ILE 292 HG23 -0.15 0.00 -0.02 -0.04 0.93 0.72 3miaA1 ILE 292 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.57 3miaA1 ASP 293 H -0.09 0.28 -0.76 -0.55 8.40 7.28 3miaA1 ASP 293 HA -0.07 0.00 0.46 -0.75 4.63 4.27 3miaA1 ASP 293 HB2 -0.05 0.16 0.14 -0.04 2.71 2.92 3miaA1 ASP 293 HB3 -0.01 0.17 0.18 -0.04 2.70 3.01 3miaA1 LYS 294 H -0.00 0.50 0.08 -0.55 8.42 8.45 3miaA1 LYS 294 HA 0.03 0.09 0.44 -0.75 4.32 4.11 3miaA1 LYS 294 HB2 0.07 0.00 0.11 -0.04 1.87 2.02 3miaA1 LYS 294 HB3 0.07 -0.09 0.11 -0.04 1.79 1.84 3miaA1 LYS 294 HG2 0.07 -0.01 0.02 -0.04 1.46 1.50 3miaA1 LYS 294 HG3 0.07 0.10 0.05 -0.04 1.46 1.64 3miaA1 LYS 294 HD2 0.25 -0.04 -0.07 -0.04 1.69 1.80 3miaA1 LYS 294 HD3 0.14 -0.03 -0.02 -0.04 1.68 1.72 3miaA1 LYS 294 HE2 0.18 0.01 -0.11 -0.04 2.99 3.03 3miaA1 LYS 294 HE3 0.12 -0.07 -0.06 -0.04 2.99 2.94 3miaA1 LEU 295 H -0.05 0.46 -0.34 -0.55 8.37 7.90 3miaA1 LEU 295 HA 0.02 0.03 0.60 -0.75 4.35 4.25 3miaA1 LEU 295 HB2 -0.10 0.06 0.06 -0.04 1.64 1.61 3miaA1 LEU 295 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 3miaA1 LEU 295 HG -0.00 -0.03 -0.14 -0.04 1.64 1.42 3miaA1 LEU 295 HD13 -0.04 -0.02 -0.25 -0.04 0.93 0.58 3miaA1 LEU 295 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 3miaA1 LEU 296 H -0.13 0.43 -0.18 -0.55 8.37 7.93 3miaA1 LEU 296 HA -0.54 0.06 0.59 -0.75 4.35 3.70 3miaA1 LEU 296 HB2 -0.22 0.11 0.24 -0.04 1.64 1.72 3miaA1 LEU 296 HB3 -0.45 -0.07 0.11 -0.04 1.64 1.18 3miaA1 LEU 296 HG -0.40 -0.03 -0.03 -0.04 1.64 1.14 3miaA1 LEU 296 HD13 -0.29 -0.00 -0.05 -0.04 0.93 0.54 3miaA1 LEU 296 HD23 -1.32 -0.02 -0.14 -0.04 0.89 -0.63 3miaA1 VAL 297 H 0.23 0.43 -0.27 -0.55 8.24 8.08 3miaA1 VAL 297 HA 0.10 0.10 0.73 -0.75 4.13 4.31 3miaA1 VAL 297 HB 0.05 0.03 -0.08 -0.04 2.12 2.09 3miaA1 VAL 297 HG13 -0.03 -0.02 -0.33 -0.04 0.97 0.55 3miaA1 VAL 297 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 3miaA1 LEU 298 H 0.05 0.17 0.05 -0.55 8.37 8.09 3miaA1 LEU 298 HA -0.22 0.06 0.36 -0.75 4.35 3.79 3miaA1 LEU 298 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 3miaA1 LEU 298 HB3 0.17 -0.03 -0.04 -0.04 1.64 1.69 3miaA1 LEU 298 HG 0.15 0.01 -0.02 -0.04 1.64 1.74 3miaA1 LEU 298 HD13 0.16 0.01 -0.20 -0.04 0.93 0.87 3miaA1 LEU 298 HD23 0.17 0.01 -0.12 -0.04 0.89 0.90 3miaA1 ASP 299 H -0.35 0.13 -0.11 -0.55 8.40 7.53 3miaA1 ASP 299 HA -2.06 0.14 0.58 -0.75 4.63 2.53 3miaA1 ASP 299 HB2 -0.51 0.00 0.11 -0.04 2.71 2.27 3miaA1 ASP 299 HB3 -0.24 0.07 0.15 -0.04 2.70 2.64 3miaA1 PRO 300 HA -0.15 0.13 0.40 -0.51 4.44 4.30 3miaA1 PRO 300 HB2 -0.05 0.05 0.01 -0.04 2.28 2.25 3miaA1 PRO 300 HB3 -0.12 -0.02 0.11 -0.04 2.02 1.95 3miaA1 PRO 300 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 3miaA1 PRO 300 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 3miaA1 PRO 300 HD2 -1.09 0.07 0.31 -0.04 3.68 2.93 3miaA1 PRO 300 HD3 -0.68 0.20 0.30 -0.04 3.65 3.43 3miaA1 ALA 301 H -0.10 0.09 -0.23 -0.55 8.40 7.62 3miaA1 ALA 301 HA -0.01 0.06 0.30 -0.75 4.34 3.93 3miaA1 ALA 301 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 3miaA1 GLN 302 H -0.10 0.64 -0.52 -0.55 8.47 7.94 3miaA1 GLN 302 HA -0.00 0.15 0.90 -0.75 4.36 4.66 3miaA1 GLN 302 HB2 -0.06 0.02 0.02 -0.04 2.15 2.09 3miaA1 GLN 302 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 3miaA1 GLN 302 HG2 0.01 0.02 -0.10 -0.04 2.40 2.29 3miaA1 GLN 302 HG3 -0.02 -0.12 -0.20 -0.04 2.39 2.01 3miaA1 GLN 302 HE21 0.07 0.30 0.09 -0.04 6.97 7.39 3miaA1 GLN 302 HE22 0.03 -0.14 0.03 -0.04 7.69 7.57 3miaA1 ARG 303 H -0.05 0.29 -0.00 -0.55 8.46 8.14 3miaA1 ARG 303 HA 0.03 0.09 0.53 -0.75 4.34 4.23 3miaA1 ARG 303 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.80 3miaA1 ARG 303 HB3 0.01 -0.02 0.17 -0.04 1.80 1.93 3miaA1 ARG 303 HG2 0.09 0.05 0.04 -0.04 1.67 1.80 3miaA1 ARG 303 HG3 0.12 0.02 0.10 -0.04 1.67 1.87 3miaA1 ARG 303 HD2 0.11 -0.13 0.09 -0.04 3.22 3.25 3miaA1 ARG 303 HD3 0.30 0.02 0.04 -0.04 3.22 3.54 3miaA1 ILE 304 H 0.05 0.48 0.25 -0.55 8.25 8.48 3miaA1 ILE 304 HA 0.07 0.01 0.33 -0.75 4.18 3.84 3miaA1 ILE 304 HB 0.08 0.11 0.04 -0.04 1.89 2.08 3miaA1 ILE 304 HG12 0.12 -0.14 0.07 -0.04 1.49 1.50 3miaA1 ILE 304 HG13 0.10 0.04 0.04 -0.04 1.21 1.34 3miaA1 ILE 304 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.64 3miaA1 ILE 304 HD13 0.17 0.00 -0.14 -0.04 0.88 0.87 3miaA1 ASP 305 H 0.10 0.04 0.18 -0.55 8.40 8.16 3miaA1 ASP 305 HA 0.11 0.28 0.83 -0.75 4.63 5.09 3miaA1 ASP 305 HB2 0.12 -0.05 0.12 -0.04 2.71 2.86 3miaA1 ASP 305 HB3 0.08 0.21 -0.06 -0.04 2.70 2.90 3miaA1 SER 306 H 0.17 0.22 0.10 -0.55 8.46 8.41 3miaA1 SER 306 HA 0.12 0.08 0.33 -0.75 4.49 4.27 3miaA1 SER 306 HB2 0.27 0.08 -0.03 -0.04 3.95 4.23 3miaA1 SER 306 HB3 0.13 0.07 0.09 -0.04 3.93 4.18 3miaA1 ASP 307 H 0.22 0.07 -0.20 -0.55 8.40 7.95 3miaA1 ASP 307 HA 0.05 0.14 0.41 -0.75 4.63 4.47 3miaA1 ASP 307 HB2 0.31 0.02 0.08 -0.04 2.71 3.07 3miaA1 ASP 307 HB3 0.15 -0.05 0.03 -0.04 2.70 2.79 3miaA1 ASP 308 H 0.12 0.04 -0.15 -0.55 8.40 7.87 3miaA1 ASP 308 HA 0.11 0.12 0.51 -0.75 4.63 4.61 3miaA1 ASP 308 HB2 0.11 -0.07 0.12 -0.04 2.71 2.83 3miaA1 ASP 308 HB3 0.12 0.04 -0.03 -0.04 2.70 2.79 3miaA1 ALA 309 H 0.14 0.75 0.02 -0.55 8.40 8.77 3miaA1 ALA 309 HA 0.23 -0.02 0.32 -0.75 4.34 4.13 3miaA1 ALA 309 HB3 0.16 -0.00 -0.06 -0.04 1.41 1.46 3miaA1 LEU 310 H 0.10 0.46 -0.41 -0.55 8.37 7.98 3miaA1 LEU 310 HA -0.29 0.00 0.29 -0.75 4.35 3.60 3miaA1 LEU 310 HB2 -0.00 0.15 0.11 -0.04 1.64 1.85 3miaA1 LEU 310 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.51 3miaA1 LEU 310 HG -0.06 0.03 0.00 -0.04 1.64 1.57 3miaA1 LEU 310 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 3miaA1 LEU 310 HD23 -0.38 -0.00 0.00 -0.04 0.89 0.46 3miaA1 ASN 311 H 0.21 0.30 -0.37 -0.55 8.53 8.12 3miaA1 ASN 311 HA 0.45 0.14 0.72 -0.75 4.76 5.32 3miaA1 ASN 311 HB2 0.10 0.05 0.13 -0.04 2.88 3.12 3miaA1 ASN 311 HB3 0.03 -0.08 0.10 -0.04 2.79 2.79 3miaA1 ASN 311 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 3miaA1 ASN 311 HD22 0.04 0.33 0.06 -0.04 7.74 8.12 3miaA1 HIS 312 H 0.49 0.42 -0.29 -0.55 8.41 8.49 3miaA1 HIS 312 HA 0.17 -0.01 0.46 -0.75 4.63 4.50 3miaA1 HIS 312 HB2 0.20 0.07 0.08 -0.04 3.26 3.57 3miaA1 HIS 312 HB3 0.33 0.18 0.14 -0.04 3.20 3.81 3miaA1 HIS 312 HD2 0.10 0.04 -0.06 -0.04 6.97 7.01 3miaA1 HIS 312 HE1 0.20 0.01 0.06 -0.04 7.75 7.98 3miaA1 ASP 313 H -0.16 0.12 0.14 -0.55 8.40 7.95 3miaA1 ASP 313 HA 0.14 0.15 0.22 -0.75 4.63 4.39 3miaA1 ASP 313 HB2 -0.40 -0.07 0.05 -0.04 2.71 2.25 3miaA1 ASP 313 HB3 -0.75 0.03 -0.05 -0.04 2.70 1.90 3miaA1 PHE 314 H 0.78 0.05 -0.48 -0.55 8.34 8.13 3miaA1 PHE 314 HA -0.04 -0.05 0.20 -0.75 4.62 3.98 3miaA1 PHE 314 HB2 -0.18 -0.01 -0.18 -0.04 3.15 2.74 3miaA1 PHE 314 HB3 -0.53 0.08 -0.09 -0.04 3.06 2.48 3miaA1 PHE 314 HD2 -0.81 -0.04 -0.15 -0.04 7.28 6.24 3miaA1 PHE 314 HE2 -0.11 0.00 -0.07 -0.04 7.38 7.16 3miaA1 PHE 314 HZ 0.03 -0.00 -0.16 -0.04 7.32 7.14 3miaA1 PHE 315 H 0.08 0.53 -0.32 -0.55 8.34 8.07 3miaA1 PHE 315 HA -0.64 0.10 0.67 -0.75 4.62 4.00 3miaA1 PHE 315 HB2 -0.48 0.21 0.02 -0.04 3.15 2.86 3miaA1 PHE 315 HB3 -0.90 -0.07 0.10 -0.04 3.06 2.15 3miaA1 PHE 315 HD2 -0.10 0.09 -0.00 -0.04 7.28 7.22 3miaA1 PHE 315 HE2 0.07 0.08 -0.11 -0.04 7.38 7.37 3miaA1 PHE 315 HZ 0.14 -0.06 -0.27 -0.04 7.32 7.09 3miaA1 TRP 316 H 0.07 0.31 -0.39 -0.55 7.97 7.41 3miaA1 TRP 316 HA -0.01 0.15 0.91 -0.75 4.62 4.91 3miaA1 TRP 316 HB2 -0.02 -0.03 0.09 -0.04 3.23 3.22 3miaA1 TRP 316 HB3 -0.01 -0.07 0.11 -0.04 3.23 3.22 3miaA1 TRP 316 HD1 0.12 0.14 -0.40 -0.04 7.22 7.04 3miaA1 TRP 316 HE1 0.06 0.40 0.17 -0.04 10.20 10.79 3miaA1 TRP 316 HE3 -0.00 -0.04 0.00 -0.04 7.59 7.51 3miaA1 TRP 316 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 3miaA1 TRP 316 HZ3 -0.01 -0.06 -0.00 -0.04 7.13 7.02 3miaA1 TRP 316 HH2 -0.03 -0.05 -0.01 -0.04 7.19 7.05 3miaA1 SER 317 H -0.09 0.47 -0.21 -0.55 8.46 8.08 3miaA1 SER 317 HA 0.03 0.00 0.53 -0.75 4.49 4.31 3miaA1 SER 317 HB2 0.05 -0.10 0.04 -0.04 3.95 3.90 3miaA1 SER 317 HB3 -0.25 0.08 -0.28 -0.04 3.93 3.44 3miaA1 ASP 318 H 0.06 0.09 0.08 -0.55 8.40 8.08 3miaA1 ASP 318 HA 0.01 -0.07 0.44 -0.75 4.63 4.25 3miaA1 ASP 318 HB2 0.05 0.00 0.13 -0.04 2.71 2.86 3miaA1 ASP 318 HB3 0.03 0.01 0.05 -0.04 2.70 2.76 3miaA1 PRO 319 HA 0.00 -0.06 0.45 -0.51 4.44 4.32 3miaA1 PRO 319 HB2 -0.01 0.10 0.03 -0.04 2.28 2.37 3miaA1 PRO 319 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 3miaA1 PRO 319 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 3miaA1 PRO 319 HG3 0.04 -0.11 0.11 -0.04 2.03 2.03 3miaA1 PRO 319 HD2 0.07 0.12 0.37 -0.04 3.68 4.20 3miaA1 PRO 319 HD3 0.05 0.05 0.15 -0.04 3.65 3.86 3miaA1 MET 320 H -0.03 -0.02 0.12 -0.55 8.47 7.99 3miaA1 MET 320 HA -0.15 0.29 0.56 -0.75 4.52 4.47 3miaA1 MET 320 HB2 -0.04 -0.11 0.11 -0.04 2.15 2.06 3miaA1 MET 320 HB3 -0.09 0.11 0.09 -0.04 2.03 2.10 3miaA1 MET 320 HG2 -0.01 -0.15 -0.14 -0.04 2.63 2.29 3miaA1 MET 320 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.47 3miaA1 MET 320 HE3 -0.02 0.00 0.05 -0.04 2.10 2.09 3miaA1 PRO 321 HA -0.11 0.16 0.52 -0.51 4.44 4.49 3miaA1 PRO 321 HB2 -0.15 -0.03 0.04 -0.04 2.28 2.10 3miaA1 PRO 321 HB3 -0.11 -0.03 -0.02 -0.04 2.02 1.83 3miaA1 PRO 321 HG2 -0.29 0.06 0.11 -0.04 2.03 1.87 3miaA1 PRO 321 HG3 -0.23 0.02 0.09 -0.04 2.03 1.86 3miaA1 PRO 321 HD2 -0.27 0.04 0.24 -0.04 3.68 3.65 3miaA1 PRO 321 HD3 -0.30 0.28 0.32 -0.04 3.65 3.90 3miaA1 SER 322 H -0.05 0.29 0.13 -0.55 8.46 8.29 3miaA1 SER 322 HA -0.03 0.19 0.86 -0.75 4.49 4.76 3miaA1 SER 322 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.95 3miaA1 SER 322 HB3 -0.02 0.08 -0.07 -0.04 3.93 3.87 3miaA1 ASP 323 H -0.01 0.08 0.15 -0.55 8.40 8.07 3miaA1 ASP 323 HA -0.01 0.20 0.51 -0.75 4.63 4.57 3miaA1 ASP 323 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 3miaA1 ASP 323 HB3 -0.01 0.08 0.12 -0.04 2.70 2.85 3miaA1 LEU 324 H 0.00 0.26 0.13 -0.55 8.37 8.22 3miaA1 LEU 324 HA 0.01 0.12 0.68 -0.75 4.35 4.41 3miaA1 LEU 324 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 3miaA1 LEU 324 HB3 0.02 0.00 0.10 -0.04 1.64 1.73 3miaA1 LEU 324 HG 0.01 0.04 0.03 -0.04 1.64 1.69 3miaA1 LEU 324 HD13 0.03 0.00 -0.09 -0.04 0.93 0.84 3miaA1 LEU 324 HD23 0.06 0.04 -0.11 -0.04 0.89 0.83 3miaA1 LYS 325 H -0.00 0.10 -0.49 -0.55 8.42 7.47 3miaA1 LYS 325 HA 0.00 0.17 0.37 -0.75 4.32 4.10 3miaA1 LYS 325 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 3miaA1 LYS 325 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.79 3miaA1 LYS 325 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 3miaA1 LYS 325 HG3 0.00 0.02 0.00 -0.04 1.46 1.45 3miaA1 LYS 325 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 3miaA1 LYS 325 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3miaA1 LYS 325 HE2 0.02 0.05 -0.02 -0.04 2.99 2.99 3miaA1 LYS 325 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 3miaA1 GLY 326 H -0.01 0.11 -0.06 -0.55 8.43 7.92 3miaA1 GLY 326 HA2 -0.02 0.10 0.35 -0.51 4.01 3.92 3miaA1 GLY 326 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 3miaA1 MET 327 H -0.04 0.04 -0.09 -0.55 8.47 7.84 3miaA1 MET 327 HA -0.16 0.18 0.37 -0.75 4.52 4.16 3miaA1 MET 327 HB2 -0.06 -0.11 0.15 -0.04 2.15 2.09 3miaA1 MET 327 HB3 -0.05 0.00 -0.01 -0.04 2.03 1.93 3miaA1 MET 327 HG2 -0.79 0.15 -0.09 -0.04 2.63 1.85 3miaA1 MET 327 HG3 -0.47 -0.05 -0.10 -0.04 2.56 1.90 3miaA1 MET 327 HE3 0.11 -0.02 -0.14 -0.04 2.10 2.01 3miaA1 LEU 328 H -0.05 0.31 -0.74 -0.55 8.37 7.35 3miaA1 LEU 328 HA -0.12 0.07 0.69 -0.75 4.35 4.24 3miaA1 LEU 328 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 3miaA1 LEU 328 HB3 0.02 -0.05 0.12 -0.04 1.64 1.68 3miaA1 LEU 328 HG -0.04 0.14 -0.00 -0.04 1.64 1.70 3miaA1 LEU 328 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.83 3miaA1 LEU 328 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 3miaA1 SER 329 H -0.03 0.82 0.12 -0.55 8.46 8.82 3miaA1 SER 329 HA -0.00 0.10 0.64 -0.75 4.49 4.48 3miaA1 SER 329 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 3miaA1 SER 329 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 3miaA1 THR 330 H -0.06 0.25 -0.25 -0.55 8.28 7.67 3miaA1 THR 330 HA -0.07 0.08 0.49 -0.75 4.39 4.14 3miaA1 THR 330 HB -0.05 0.13 0.23 -0.04 4.32 4.58 3miaA1 THR 330 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.11 3miaA1 HIS 331 H 0.04 0.16 -0.64 -0.55 8.41 7.42 3miaA1 HIS 331 HA 0.07 0.04 0.56 -0.75 4.63 4.55 3miaA1 HIS 331 HB2 -0.10 -0.02 0.06 -0.04 3.26 3.16 3miaA1 HIS 331 HB3 -0.04 0.25 0.17 -0.04 3.20 3.54 3miaA1 HIS 331 HD2 0.13 -0.02 -0.07 -0.04 6.97 6.97 3miaA1 HIS 331 HE1 0.15 -0.05 -0.05 -0.04 7.75 7.74 3miaA1 LEU 332 H -0.69 0.18 0.05 -0.55 8.37 7.36 3miaA1 LEU 332 HA -0.30 0.22 0.72 -0.75 4.35 4.23 3miaA1 LEU 332 HB2 -1.95 0.03 -0.01 -0.04 1.64 -0.33 3miaA1 LEU 332 HB3 -0.51 -0.26 0.05 -0.04 1.64 0.89 3miaA1 LEU 332 HG -0.47 0.18 -0.25 -0.04 1.64 1.06 3miaA1 LEU 332 HD13 -0.36 -0.06 -0.27 -0.04 0.93 0.21 3miaA1 LEU 332 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 3miaA1 THR 333 H -0.16 0.12 0.14 -0.55 8.28 7.82 3miaA1 THR 333 HA -0.03 0.17 0.44 -0.75 4.39 4.22 3miaA1 THR 333 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 3miaA1 THR 333 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 3miaA1 SER 334 H -0.01 0.13 -0.10 -0.55 8.46 7.93 3miaA1 SER 334 HA 0.18 0.19 0.27 -0.75 4.49 4.37 3miaA1 SER 334 HB2 0.09 0.33 -0.11 -0.04 3.95 4.22 3miaA1 SER 334 HB3 0.14 -0.12 -0.09 -0.04 3.93 3.82 3miaA1 MET 335 H 0.13 0.20 0.13 -0.55 8.47 8.38 3miaA1 MET 335 HA 0.04 0.15 0.40 -0.75 4.52 4.35 3miaA1 MET 335 HB2 -0.08 0.09 0.13 -0.04 2.15 2.25 3miaA1 MET 335 HB3 0.07 -0.03 0.20 -0.04 2.03 2.22 3miaA1 MET 335 HG2 -1.00 0.01 0.01 -0.04 2.63 1.61 3miaA1 MET 335 HG3 -0.80 0.08 -0.35 -0.04 2.56 1.45 3miaA1 MET 335 HE3 -0.19 0.01 -0.00 -0.04 2.10 1.87 3miaA1 PHE 336 H 0.36 0.13 -0.00 -0.55 8.34 8.27 3miaA1 PHE 336 HA 0.03 0.08 0.35 -0.75 4.62 4.32 3miaA1 PHE 336 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 3miaA1 PHE 336 HB3 0.01 0.06 0.02 -0.04 3.06 3.11 3miaA1 PHE 336 HD2 0.01 -0.02 0.04 -0.04 7.28 7.27 3miaA1 PHE 336 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 3miaA1 PHE 336 HZ 0.01 0.03 0.00 -0.04 7.32 7.31 3miaA1 GLU 337 H 0.13 0.03 -0.38 -0.55 8.60 7.84 3miaA1 GLU 337 HA 0.01 0.08 0.46 -0.75 4.29 4.09 3miaA1 GLU 337 HB2 -0.12 -0.06 0.10 -0.04 2.09 1.97 3miaA1 GLU 337 HB3 -0.17 0.11 0.00 -0.04 1.99 1.89 3miaA1 GLU 337 HG2 -0.06 0.03 0.04 -0.04 2.34 2.30 3miaA1 GLU 337 HG3 -0.01 0.04 0.00 -0.04 2.34 2.34 3miaA1 TYR 338 H 0.12 0.35 -0.05 -0.55 8.29 8.16 3miaA1 TYR 338 HA -0.03 0.10 0.48 -0.75 4.56 4.36 3miaA1 TYR 338 HB2 -0.04 0.05 0.19 -0.04 3.06 3.22 3miaA1 TYR 338 HB3 -0.04 -0.03 -0.03 -0.04 2.98 2.84 3miaA1 TYR 338 HD2 -0.04 0.09 -0.11 -0.04 7.15 7.04 3miaA1 TYR 338 HE2 -0.10 0.15 -0.10 -0.04 6.85 6.77 3miaA1 LEU 339 H 0.06 0.34 -0.07 -0.55 8.37 8.16 3miaA1 LEU 339 HA 0.02 0.23 0.91 -0.75 4.35 4.76 3miaA1 LEU 339 HB2 -0.11 -0.09 -0.06 -0.04 1.64 1.34 3miaA1 LEU 339 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 3miaA1 LEU 339 HG -0.01 0.04 -0.10 -0.04 1.64 1.53 3miaA1 LEU 339 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.65 3miaA1 LEU 339 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.77 3miaA1 ALA 340 H 0.05 0.53 -0.10 -0.55 8.40 8.33 3miaA1 ALA 340 HA 0.03 0.10 0.51 -0.75 4.34 4.24 3miaA1 ALA 340 HB3 0.08 -0.02 0.11 -0.04 1.41 1.54