============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 3 0.840 144.611 60.020 68.615 -99.200 -91.000 TRP 6 1.040 135.198 63.525 63.353 -99.200 -91.000 TRP6 6 1.020 135.185 65.364 61.875 -99.200 -91.000 PHE 16 1.000 123.672 70.411 50.836 -99.200 -91.000 PHE 19 1.000 134.332 75.448 51.851 -99.200 -91.000 TRP 34 1.040 149.944 67.250 38.545 -99.200 -91.000 TRP6 34 1.020 150.971 65.130 38.288 -99.200 -91.000 TYR 40 0.840 140.129 61.864 48.318 -99.200 -91.000 TYR 49 0.840 145.427 70.482 53.262 -99.200 -91.000 PHE 51 1.000 143.542 64.862 50.064 -99.200 -91.000 HIS 63 0.900 154.504 61.556 28.044 -99.200 -91.000 HIS 69 0.900 142.993 53.082 29.007 -99.200 -91.000 TYR 74 0.840 153.230 55.020 33.715 -99.200 -91.000 PHE 86 1.000 144.602 68.554 42.496 -99.200 -91.000 HIS 87 0.900 150.962 74.399 41.914 -99.200 -91.000 TRP 97 1.040 146.043 51.165 40.353 -99.200 -91.000 TRP6 97 1.020 144.502 49.805 41.497 -99.200 -91.000 HIS 103 0.900 144.909 66.014 60.680 -99.200 -91.000 TRP 108 1.040 146.665 65.572 56.359 -99.200 -91.000 TRP6 108 1.020 144.442 65.462 55.591 -99.200 -91.000 HIS 110 0.900 147.619 61.249 52.644 -99.200 -91.000 HIS 116 0.900 151.363 43.039 38.058 -99.200 -91.000 PHE 124 1.000 146.122 50.500 54.829 -99.200 -91.000 TYR 126 0.840 149.041 58.690 61.883 -99.200 -91.000 TRP 137 1.040 140.049 41.184 50.305 -99.200 -91.000 TRP6 137 1.020 140.704 43.253 51.238 -99.200 -91.000 PHE 175 1.000 136.843 48.918 62.221 -99.200 -91.000 HIS 183 0.900 138.260 43.814 64.197 -99.200 -91.000 HIS 193 0.900 129.337 45.457 43.519 -99.200 -91.000 TYR 200 0.840 126.993 60.664 57.165 -99.200 -91.000 TYR 203 0.840 130.829 60.205 69.840 -99.200 -91.000 TRP 214 1.040 125.299 41.825 40.662 -99.200 -91.000 TRP6 214 1.020 125.196 40.476 42.597 -99.200 -91.000 TYR 229 0.840 137.526 46.901 66.404 -99.200 -91.000 TYR 235 0.840 120.926 48.130 48.574 -99.200 -91.000 HIS 255 0.900 109.521 49.360 48.165 -99.200 -91.000 HIS 266 0.900 128.022 48.858 33.753 -99.200 -91.000 TRP 271 1.040 126.922 63.732 47.970 -99.200 -91.000 TRP6 271 1.020 125.281 64.958 49.171 -99.200 -91.000 PHE 273 1.000 123.620 65.580 54.953 -99.200 -91.000 TRP 280 1.040 119.266 67.746 54.044 -99.200 -91.000 TRP6 280 1.020 118.468 69.570 52.770 -99.200 -91.000 PHE 289 1.000 123.429 59.319 28.320 -99.200 -91.000 TYR 293 0.840 125.725 66.239 42.156 -99.200 -91.000 PHE 296 1.000 116.477 65.144 45.168 -99.200 -91.000 TRP 302 1.040 118.335 57.458 57.188 -99.200 -91.000 TRP6 302 1.020 120.176 57.483 55.686 -99.200 -91.000 TYR 325 0.840 133.671 58.105 40.401 -99.200 -91.000 PHE 329 1.000 134.209 68.899 52.093 -99.200 -91.000 PHE 341 1.000 127.162 68.941 47.247 -99.200 -91.000 TYR 342 0.840 134.137 64.783 46.144 -99.200 -91.000 TRP 356 1.040 143.308 62.935 20.080 -99.200 -91.000 TRP6 356 1.020 142.741 60.914 18.986 -99.200 -91.000 TRP 357 1.040 142.794 66.747 26.811 -99.200 -91.000 TRP6 357 1.020 140.856 67.587 27.902 -99.200 -91.000 PHE 365 1.000 127.243 74.906 45.610 -99.200 -91.000 TYR 372 0.840 119.648 77.473 49.916 -99.200 -91.000 TRP 377 1.040 128.248 78.401 40.846 -99.200 -91.000 TRP6 377 1.020 126.119 78.059 41.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aepA1 ALA 82 HA -0.05 -0.09 0.22 -0.75 4.34 3.66 2aepA1 ALA 82 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2aepA1 GLU 83 H -0.07 0.13 0.09 -0.55 8.60 8.21 2aepA1 GLU 83 HA -0.15 0.18 0.90 -0.75 4.29 4.47 2aepA1 GLU 83 HB2 -0.06 -0.01 -0.05 -0.04 2.09 1.93 2aepA1 GLU 83 HB3 -0.04 0.00 0.06 -0.04 1.99 1.97 2aepA1 GLU 83 HG2 -0.06 -0.01 -0.33 -0.04 2.34 1.89 2aepA1 GLU 83 HG3 -0.05 -0.01 -0.03 -0.04 2.34 2.20 2aepA1 TYR 84 H -0.09 0.12 0.10 -0.55 8.29 7.88 2aepA1 TYR 84 HA -0.01 0.16 0.65 -0.75 4.56 4.61 2aepA1 TYR 84 HB2 0.00 -0.01 0.08 -0.04 3.06 3.09 2aepA1 TYR 84 HB3 0.02 -0.05 0.03 -0.04 2.98 2.93 2aepA1 TYR 84 HD2 0.02 0.06 -0.02 -0.04 7.15 7.16 2aepA1 TYR 84 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.80 2aepA1 ARG 85 H 0.06 0.44 0.24 -0.55 8.46 8.65 2aepA1 ARG 85 HA -0.22 0.05 0.68 -0.75 4.34 4.10 2aepA1 ARG 85 HB2 -0.15 0.08 0.02 -0.04 1.90 1.81 2aepA1 ARG 85 HB3 -1.02 -0.07 0.05 -0.04 1.80 0.72 2aepA1 ARG 85 HG2 -0.24 0.06 0.04 -0.04 1.67 1.49 2aepA1 ARG 85 HG3 -0.08 -0.09 -0.33 -0.04 1.67 1.13 2aepA1 ARG 85 HD2 -1.04 -0.02 0.03 -0.04 3.22 2.15 2aepA1 ARG 85 HD3 -0.36 0.02 0.01 -0.04 3.22 2.85 2aepA1 ASN 86 H -0.18 0.08 0.23 -0.55 8.53 8.11 2aepA1 ASN 86 HA 0.18 0.10 0.87 -0.75 4.76 5.16 2aepA1 ASN 86 HB2 0.08 0.04 0.12 -0.04 2.88 3.08 2aepA1 ASN 86 HB3 0.06 0.05 0.02 -0.04 2.79 2.88 2aepA1 ASN 86 HD21 -0.07 0.04 0.02 -0.04 7.03 6.98 2aepA1 ASN 86 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 2aepA1 TRP 87 H -0.35 0.01 0.13 -0.55 7.97 7.21 2aepA1 TRP 87 HA -0.01 0.03 0.30 -0.75 4.62 4.20 2aepA1 TRP 87 HB2 0.12 0.21 -0.02 -0.04 3.23 3.50 2aepA1 TRP 87 HB3 0.06 0.01 0.20 -0.04 3.23 3.46 2aepA1 TRP 87 HD1 0.08 0.10 -0.28 -0.04 7.22 7.08 2aepA1 TRP 87 HE1 0.05 0.06 0.09 -0.04 10.20 10.36 2aepA1 TRP 87 HE3 0.01 0.01 -0.02 -0.04 7.59 7.55 2aepA1 TRP 87 HZ2 0.05 0.03 0.10 -0.04 7.44 7.58 2aepA1 TRP 87 HZ3 0.01 -0.11 -0.28 -0.04 7.13 6.71 2aepA1 TRP 87 HH2 0.06 0.14 0.03 -0.04 7.19 7.38 2aepA1 SER 88 H -0.13 -0.02 -0.41 -0.55 8.46 7.36 2aepA1 SER 88 HA -0.37 0.19 0.67 -0.75 4.49 4.23 2aepA1 SER 88 HB2 -0.61 0.02 0.09 -0.04 3.95 3.41 2aepA1 SER 88 HB3 -1.06 0.01 0.01 -0.04 3.93 2.85 2aepA1 LYS 89 H 0.04 0.52 -0.30 -0.55 8.42 8.13 2aepA1 LYS 89 HA -0.02 0.15 0.54 -0.75 4.32 4.24 2aepA1 LYS 89 HB2 0.04 -0.12 -0.27 -0.04 1.87 1.48 2aepA1 LYS 89 HB3 0.01 0.07 -0.31 -0.04 1.79 1.52 2aepA1 LYS 89 HG2 -0.03 0.08 -0.10 -0.04 1.46 1.37 2aepA1 LYS 89 HG3 -0.05 0.01 -0.25 -0.04 1.46 1.13 2aepA1 LYS 89 HD2 -0.03 -0.12 -0.25 -0.04 1.69 1.24 2aepA1 LYS 89 HD3 -0.02 -0.07 -0.44 -0.04 1.68 1.11 2aepA1 LYS 89 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 2aepA1 LYS 89 HE3 -0.07 -0.12 -0.08 -0.04 2.99 2.68 2aepA1 PRO 90 HA 0.04 0.09 0.60 -0.51 4.44 4.66 2aepA1 PRO 90 HB2 0.02 0.14 -0.01 -0.04 2.28 2.38 2aepA1 PRO 90 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2aepA1 PRO 90 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 2aepA1 PRO 90 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 2aepA1 PRO 90 HD2 -0.00 0.22 0.21 -0.04 3.68 4.07 2aepA1 PRO 90 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 2aepA1 GLN 91 H 0.03 0.09 0.19 -0.55 8.47 8.23 2aepA1 GLN 91 HA -0.03 0.17 0.67 -0.75 4.36 4.42 2aepA1 GLN 91 HB2 0.00 -0.00 0.20 -0.04 2.15 2.31 2aepA1 GLN 91 HB3 0.02 -0.08 0.15 -0.04 2.02 2.07 2aepA1 GLN 91 HG2 -0.04 0.23 -0.06 -0.04 2.40 2.49 2aepA1 GLN 91 HG3 -0.16 0.07 0.15 -0.04 2.39 2.42 2aepA1 GLN 91 HE21 0.24 0.41 0.21 -0.04 6.97 7.79 2aepA1 GLN 91 HE22 0.13 -0.08 0.05 -0.04 7.69 7.75 2aepA1 CYS 92 H -0.07 0.52 0.14 -0.55 8.50 8.54 2aepA1 CYS 92 HA -0.03 -0.01 0.42 -0.75 4.58 4.20 2aepA1 CYS 92 HB2 -0.12 -0.03 -0.09 -0.04 2.97 2.69 2aepA1 CYS 92 HB3 -0.08 0.06 -0.06 -0.04 2.97 2.86 2aepA1 LYS 93 H -0.02 0.06 0.11 -0.55 8.42 8.02 2aepA1 LYS 93 HA 0.02 0.06 0.55 -0.75 4.32 4.21 2aepA1 LYS 93 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2aepA1 LYS 93 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.80 2aepA1 LYS 93 HG2 0.00 -0.04 -0.22 -0.04 1.46 1.16 2aepA1 LYS 93 HG3 0.04 0.02 -0.10 -0.04 1.46 1.38 2aepA1 LYS 93 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2aepA1 LYS 93 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2aepA1 LYS 93 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 2aepA1 LYS 93 HE3 0.05 0.04 -0.09 -0.04 2.99 2.95 2aepA1 ILE 94 H 0.04 0.17 0.11 -0.55 8.25 8.01 2aepA1 ILE 94 HA -0.25 0.30 0.86 -0.75 4.18 4.34 2aepA1 ILE 94 HB -0.21 -0.01 0.10 -0.04 1.89 1.72 2aepA1 ILE 94 HG12 -0.46 -0.04 0.02 -0.04 1.49 0.97 2aepA1 ILE 94 HG13 -0.26 0.09 -0.32 -0.04 1.21 0.68 2aepA1 ILE 94 HG23 -1.59 0.03 -0.11 -0.04 0.93 -0.78 2aepA1 ILE 94 HD13 -0.08 0.04 -0.08 -0.04 0.88 0.72 2aepA1 THR 95 H -0.13 0.78 0.32 -0.55 8.28 8.70 2aepA1 THR 95 HA 0.25 0.10 0.79 -0.75 4.39 4.77 2aepA1 THR 95 HB 0.15 -0.05 0.11 -0.04 4.32 4.48 2aepA1 THR 95 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.15 2aepA1 GLY 96 H -0.74 0.12 -0.03 -0.55 8.43 7.23 2aepA1 GLY 96 HA2 -0.77 0.05 0.29 -0.51 4.01 3.07 2aepA1 GLY 96 HA3 -0.19 0.15 0.29 -0.51 4.01 3.75 2aepA1 PHE 97 H -0.32 0.29 0.04 -0.55 8.34 7.80 2aepA1 PHE 97 HA -0.11 0.22 0.73 -0.75 4.62 4.70 2aepA1 PHE 97 HB2 0.21 -0.00 -0.15 -0.04 3.15 3.17 2aepA1 PHE 97 HB3 0.20 -0.02 -0.26 -0.04 3.06 2.93 2aepA1 PHE 97 HD2 0.06 0.00 -0.31 -0.04 7.28 6.99 2aepA1 PHE 97 HE2 0.17 0.04 -0.21 -0.04 7.38 7.35 2aepA1 PHE 97 HZ 0.17 -0.00 -0.21 -0.04 7.32 7.24 2aepA1 ALA 98 H 0.01 0.80 0.22 -0.55 8.40 8.89 2aepA1 ALA 98 HA -0.06 0.19 0.83 -0.75 4.34 4.55 2aepA1 ALA 98 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 2aepA1 PRO 99 HA -2.01 0.03 0.55 -0.51 4.44 2.50 2aepA1 PRO 99 HB2 -0.45 0.04 -0.03 -0.04 2.28 1.80 2aepA1 PRO 99 HB3 -1.02 0.02 0.01 -0.04 2.02 0.99 2aepA1 PRO 99 HG2 -0.27 0.03 0.03 -0.04 2.03 1.78 2aepA1 PRO 99 HG3 -1.04 0.05 -0.00 -0.04 2.03 0.99 2aepA1 PRO 99 HD2 -0.19 0.10 0.18 -0.04 3.68 3.73 2aepA1 PRO 99 HD3 -0.17 0.17 0.15 -0.04 3.65 3.75 2aepA1 PHE 100 H -0.45 0.43 0.45 -0.55 8.34 8.21 2aepA1 PHE 100 HA -0.21 0.16 0.86 -0.75 4.62 4.67 2aepA1 PHE 100 HB2 -0.20 -0.02 -0.22 -0.04 3.15 2.67 2aepA1 PHE 100 HB3 -0.15 0.02 -0.27 -0.04 3.06 2.62 2aepA1 PHE 100 HD2 0.02 0.03 -0.13 -0.04 7.28 7.16 2aepA1 PHE 100 HE2 0.09 -0.02 -0.11 -0.04 7.38 7.29 2aepA1 PHE 100 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 2aepA1 SER 101 H -0.15 0.49 0.37 -0.55 8.46 8.61 2aepA1 SER 101 HA -0.23 0.17 0.66 -0.75 4.49 4.34 2aepA1 SER 101 HB2 -0.49 0.12 -0.45 -0.04 3.95 3.09 2aepA1 SER 101 HB3 -0.15 -0.08 -0.24 -0.04 3.93 3.42 2aepA1 LYS 102 H -0.11 0.40 0.18 -0.55 8.42 8.33 2aepA1 LYS 102 HA -0.01 0.19 0.78 -0.75 4.32 4.52 2aepA1 LYS 102 HB2 -0.01 0.01 -0.21 -0.04 1.87 1.62 2aepA1 LYS 102 HB3 0.01 0.02 0.02 -0.04 1.79 1.81 2aepA1 LYS 102 HG2 0.06 -0.21 0.05 -0.04 1.46 1.32 2aepA1 LYS 102 HG3 0.10 0.10 0.20 -0.04 1.46 1.82 2aepA1 LYS 102 HD2 0.25 -0.02 -0.02 -0.04 1.69 1.86 2aepA1 LYS 102 HD3 0.15 -0.02 -0.04 -0.04 1.68 1.73 2aepA1 LYS 102 HE2 0.23 0.10 -0.15 -0.04 2.99 3.13 2aepA1 LYS 102 HE3 0.25 -0.03 -0.12 -0.04 2.99 3.06 2aepA1 ASP 103 H -0.02 0.31 0.29 -0.55 8.40 8.44 2aepA1 ASP 103 HA -0.07 0.43 1.21 -0.75 4.63 5.45 2aepA1 ASP 103 HB2 -0.15 0.07 -0.02 -0.04 2.71 2.57 2aepA1 ASP 103 HB3 -0.15 -0.02 -0.15 -0.04 2.70 2.34 2aepA1 ASN 104 H 0.02 0.11 0.16 -0.55 8.53 8.27 2aepA1 ASN 104 HA 0.04 0.10 0.35 -0.75 4.76 4.50 2aepA1 ASN 104 HB2 0.00 0.21 -0.31 -0.04 2.88 2.74 2aepA1 ASN 104 HB3 0.02 -0.04 0.15 -0.04 2.79 2.88 2aepA1 ASN 104 HD21 0.04 0.03 -0.13 -0.04 7.03 6.93 2aepA1 ASN 104 HD22 0.00 0.08 -0.24 -0.04 7.74 7.55 2aepA1 SER 105 H 0.01 -0.03 -0.10 -0.55 8.46 7.78 2aepA1 SER 105 HA -0.01 0.19 -0.03 -0.75 4.49 3.88 2aepA1 SER 105 HB2 0.02 0.06 0.02 -0.04 3.95 4.02 2aepA1 SER 105 HB3 -0.03 -0.03 0.01 -0.04 3.93 3.84 2aepA1 ILE 106 H 0.03 0.03 -0.14 -0.55 8.25 7.62 2aepA1 ILE 106 HA -0.09 0.16 0.41 -0.75 4.18 3.90 2aepA1 ILE 106 HB 0.07 -0.09 -0.04 -0.04 1.89 1.78 2aepA1 ILE 106 HG12 0.06 -0.09 -0.22 -0.04 1.49 1.21 2aepA1 ILE 106 HG13 0.13 0.04 -0.16 -0.04 1.21 1.18 2aepA1 ILE 106 HG23 0.08 0.02 -0.19 -0.04 0.93 0.80 2aepA1 ILE 106 HD13 -0.05 0.02 -0.20 -0.04 0.88 0.62 2aepA1 ARG 107 H 0.03 0.08 -0.21 -0.55 8.46 7.81 2aepA1 ARG 107 HA 0.03 0.02 0.41 -0.75 4.34 4.05 2aepA1 ARG 107 HB2 0.03 0.14 0.07 -0.04 1.90 2.09 2aepA1 ARG 107 HB3 0.03 0.05 -0.05 -0.04 1.80 1.78 2aepA1 ARG 107 HG2 0.05 0.00 -0.13 -0.04 1.67 1.54 2aepA1 ARG 107 HG3 0.05 -0.19 -0.23 -0.04 1.67 1.26 2aepA1 ARG 107 HD2 0.05 -0.00 -0.23 -0.04 3.22 3.00 2aepA1 ARG 107 HD3 0.05 0.04 -0.00 -0.04 3.22 3.27 2aepA1 LEU 108 H -0.00 0.36 -0.29 -0.55 8.37 7.89 2aepA1 LEU 108 HA -0.01 0.07 0.28 -0.75 4.35 3.94 2aepA1 LEU 108 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 2aepA1 LEU 108 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.45 2aepA1 LEU 108 HG -0.00 0.08 0.01 -0.04 1.64 1.69 2aepA1 LEU 108 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2aepA1 LEU 108 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2aepA1 SER 109 H -0.04 0.35 -0.35 -0.55 8.46 7.87 2aepA1 SER 109 HA -0.06 0.06 0.23 -0.75 4.49 3.96 2aepA1 SER 109 HB2 -0.17 -0.13 0.14 -0.04 3.95 3.74 2aepA1 SER 109 HB3 -0.10 0.17 0.14 -0.04 3.93 4.09 2aepA1 ALA 110 H -0.02 0.34 -0.51 -0.55 8.40 7.66 2aepA1 ALA 110 HA -0.01 0.07 0.74 -0.75 4.34 4.38 2aepA1 ALA 110 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 2aepA1 GLY 111 H -0.02 0.58 -0.30 -0.55 8.43 8.15 2aepA1 GLY 111 HA2 -0.01 0.07 0.53 -0.51 4.01 4.09 2aepA1 GLY 111 HA3 -0.00 -0.04 0.43 -0.51 4.01 3.88 2aepA1 GLY 112 H -0.03 0.23 -0.03 -0.55 8.43 8.06 2aepA1 GLY 112 HA2 -0.02 -0.02 0.45 -0.51 4.01 3.91 2aepA1 GLY 112 HA3 -0.02 0.14 0.20 -0.51 4.01 3.82 2aepA1 ASP 113 H -0.02 0.15 0.08 -0.55 8.40 8.06 2aepA1 ASP 113 HA -0.08 0.15 0.83 -0.75 4.63 4.78 2aepA1 ASP 113 HB2 -0.05 -0.06 0.18 -0.04 2.71 2.74 2aepA1 ASP 113 HB3 -0.12 0.02 0.03 -0.04 2.70 2.59 2aepA1 ILE 114 H -0.09 0.23 0.23 -0.55 8.25 8.08 2aepA1 ILE 114 HA 0.08 0.27 0.87 -0.75 4.18 4.65 2aepA1 ILE 114 HB -0.05 -0.06 0.07 -0.04 1.89 1.81 2aepA1 ILE 114 HG12 -0.01 -0.05 -0.64 -0.04 1.49 0.75 2aepA1 ILE 114 HG13 -0.00 0.03 -0.27 -0.04 1.21 0.93 2aepA1 ILE 114 HG23 0.09 0.07 -0.10 -0.04 0.93 0.94 2aepA1 ILE 114 HD13 0.06 0.01 -0.28 -0.04 0.88 0.63 2aepA1 TRP 115 H 0.34 0.67 0.23 -0.55 7.97 8.66 2aepA1 TRP 115 HA -0.04 0.06 0.54 -0.75 4.62 4.42 2aepA1 TRP 115 HB2 0.02 -0.05 0.08 -0.04 3.23 3.24 2aepA1 TRP 115 HB3 -0.08 0.08 -0.16 -0.04 3.23 3.04 2aepA1 TRP 115 HD1 -0.02 0.14 -0.34 -0.04 7.22 6.96 2aepA1 TRP 115 HE1 -0.09 0.09 -0.14 -0.04 10.20 10.02 2aepA1 TRP 115 HE3 -0.07 0.07 0.13 -0.04 7.59 7.69 2aepA1 TRP 115 HZ2 -0.08 0.07 -0.09 -0.04 7.44 7.30 2aepA1 TRP 115 HZ3 -0.04 -0.18 0.10 -0.04 7.13 6.97 2aepA1 TRP 115 HH2 -0.06 0.04 -0.06 -0.04 7.19 7.07 2aepA1 VAL 116 H 0.10 0.59 0.33 -0.55 8.24 8.70 2aepA1 VAL 116 HA 0.05 0.02 0.80 -0.75 4.13 4.23 2aepA1 VAL 116 HB 0.12 -0.05 0.11 -0.04 2.12 2.26 2aepA1 VAL 116 HG13 0.14 0.01 -0.02 -0.04 0.97 1.05 2aepA1 VAL 116 HG23 -0.04 -0.04 -0.25 -0.04 0.95 0.58 2aepA1 THR 117 H 0.10 0.06 0.23 -0.55 8.28 8.12 2aepA1 THR 117 HA 0.06 0.36 0.75 -0.75 4.39 4.81 2aepA1 THR 117 HB 0.00 0.05 -0.04 -0.04 4.32 4.29 2aepA1 THR 117 HG23 -0.07 -0.01 -0.46 -0.04 1.22 0.63 2aepA1 ARG 118 H 0.03 0.60 0.25 -0.55 8.46 8.79 2aepA1 ARG 118 HA 0.05 -0.03 -0.12 -0.75 4.34 3.49 2aepA1 ARG 118 HB2 0.04 0.13 0.03 -0.04 1.90 2.05 2aepA1 ARG 118 HB3 -0.03 -0.06 0.13 -0.04 1.80 1.79 2aepA1 ARG 118 HG2 0.04 -0.13 -0.00 -0.04 1.67 1.54 2aepA1 ARG 118 HG3 0.07 0.21 0.06 -0.04 1.67 1.96 2aepA1 ARG 118 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 2aepA1 ARG 118 HD3 -0.01 0.09 0.01 -0.04 3.22 3.26 2aepA1 GLU 119 H -0.04 0.09 0.13 -0.55 8.60 8.24 2aepA1 GLU 119 HA 0.16 0.05 0.38 -0.75 4.29 4.13 2aepA1 GLU 119 HB2 0.12 0.04 0.10 -0.04 2.09 2.31 2aepA1 GLU 119 HB3 0.24 0.03 0.21 -0.04 1.99 2.43 2aepA1 GLU 119 HG2 0.17 0.03 0.07 -0.04 2.34 2.56 2aepA1 GLU 119 HG3 -0.12 -0.01 0.12 -0.04 2.34 2.28 2aepA1 PRO 120 HA 0.01 0.21 0.58 -0.51 4.44 4.73 2aepA1 PRO 120 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.16 2aepA1 PRO 120 HB3 0.11 -0.04 -0.04 -0.04 2.02 2.01 2aepA1 PRO 120 HG2 0.24 0.05 -0.15 -0.04 2.03 2.13 2aepA1 PRO 120 HG3 0.17 -0.01 -0.08 -0.04 2.03 2.08 2aepA1 PRO 120 HD2 0.21 0.04 0.14 -0.04 3.68 4.03 2aepA1 PRO 120 HD3 0.11 -0.00 -0.16 -0.04 3.65 3.56 2aepA1 TYR 121 H -0.23 0.55 0.30 -0.55 8.29 8.36 2aepA1 TYR 121 HA -1.68 0.05 0.29 -0.75 4.56 2.47 2aepA1 TYR 121 HB2 -0.17 -0.12 0.19 -0.04 3.06 2.91 2aepA1 TYR 121 HB3 -0.19 0.47 0.09 -0.04 2.98 3.30 2aepA1 TYR 121 HD2 -0.09 0.18 -0.47 -0.04 7.15 6.73 2aepA1 TYR 121 HE2 -0.42 -0.02 -0.28 -0.04 6.85 6.08 2aepA1 VAL 122 H 0.00 0.29 0.16 -0.55 8.24 8.15 2aepA1 VAL 122 HA 0.02 0.33 0.98 -0.75 4.13 4.70 2aepA1 VAL 122 HB -0.85 -0.01 -0.06 -0.04 2.12 1.16 2aepA1 VAL 122 HG13 -0.75 0.01 -0.17 -0.04 0.97 0.02 2aepA1 VAL 122 HG23 -0.16 -0.03 -0.29 -0.04 0.95 0.44 2aepA1 SER 123 H 0.28 0.63 0.35 -0.55 8.46 9.16 2aepA1 SER 123 HA 0.27 0.12 0.56 -0.75 4.49 4.68 2aepA1 SER 123 HB2 0.32 0.11 -0.04 -0.04 3.95 4.30 2aepA1 SER 123 HB3 0.65 -0.07 -0.12 -0.04 3.93 4.35 2aepA1 CYS 124 H 0.40 0.28 0.22 -0.55 8.50 8.85 2aepA1 CYS 124 HA 0.48 0.11 1.01 -0.75 4.58 5.42 2aepA1 CYS 124 HB2 0.30 0.05 0.05 -0.04 2.97 3.34 2aepA1 CYS 124 HB3 0.24 0.11 -0.22 -0.04 2.97 3.06 2aepA1 ASP 125 H 0.44 0.43 0.28 -0.55 8.40 9.00 2aepA1 ASP 125 HA -0.55 0.08 0.71 -0.75 4.63 4.12 2aepA1 ASP 125 HB2 -1.19 0.01 0.11 -0.04 2.71 1.61 2aepA1 ASP 125 HB3 -0.14 -0.02 0.05 -0.04 2.70 2.55 2aepA1 PRO 126 HA -0.13 0.11 0.42 -0.51 4.44 4.33 2aepA1 PRO 126 HB2 -0.12 0.04 -0.01 -0.04 2.28 2.14 2aepA1 PRO 126 HB3 -0.14 0.05 0.12 -0.04 2.02 2.01 2aepA1 PRO 126 HG2 -0.18 0.19 0.09 -0.04 2.03 2.08 2aepA1 PRO 126 HG3 -0.22 -0.01 0.10 -0.04 2.03 1.86 2aepA1 PRO 126 HD2 -0.53 0.10 0.14 -0.04 3.68 3.35 2aepA1 PRO 126 HD3 -1.13 0.00 0.15 -0.04 3.65 2.63 2aepA1 ASP 127 H -0.04 -0.04 -0.28 -0.55 8.40 7.49 2aepA1 ASP 127 HA -0.01 0.30 1.07 -0.75 4.63 5.24 2aepA1 ASP 127 HB2 0.02 -0.06 0.06 -0.04 2.71 2.69 2aepA1 ASP 127 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2aepA1 LYS 128 H 0.10 0.07 0.02 -0.55 8.42 8.05 2aepA1 LYS 128 HA 0.05 0.18 0.75 -0.75 4.32 4.54 2aepA1 LYS 128 HB2 -0.13 0.02 0.08 -0.04 1.87 1.80 2aepA1 LYS 128 HB3 -0.02 0.10 -0.31 -0.04 1.79 1.52 2aepA1 LYS 128 HG2 0.12 -0.15 -0.04 -0.04 1.46 1.35 2aepA1 LYS 128 HG3 -0.16 0.03 -0.28 -0.04 1.46 1.01 2aepA1 LYS 128 HD2 0.09 -0.02 -0.07 -0.04 1.69 1.65 2aepA1 LYS 128 HD3 -0.20 0.03 -0.06 -0.04 1.68 1.42 2aepA1 LYS 128 HE2 -0.05 0.05 -0.07 -0.04 2.99 2.89 2aepA1 LYS 128 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 2aepA1 CYS 129 H -0.04 0.19 0.19 -0.55 8.50 8.30 2aepA1 CYS 129 HA 0.24 0.12 0.69 -0.75 4.58 4.88 2aepA1 CYS 129 HB2 0.03 0.01 0.03 -0.04 2.97 3.00 2aepA1 CYS 129 HB3 0.04 0.03 -0.11 -0.04 2.97 2.89 2aepA1 TYR 130 H 0.24 0.59 0.37 -0.55 8.29 8.94 2aepA1 TYR 130 HA -0.16 0.06 1.06 -0.75 4.56 4.76 2aepA1 TYR 130 HB2 -0.04 0.06 0.07 -0.04 3.06 3.10 2aepA1 TYR 130 HB3 -0.68 0.10 -0.09 -0.04 2.98 2.27 2aepA1 TYR 130 HD2 0.05 0.02 -0.30 -0.04 7.15 6.87 2aepA1 TYR 130 HE2 0.12 -0.03 -0.13 -0.04 6.85 6.77 2aepA1 GLN 131 H -0.20 0.56 0.12 -0.55 8.47 8.40 2aepA1 GLN 131 HA -0.07 0.25 1.15 -0.75 4.36 4.94 2aepA1 GLN 131 HB2 -0.12 0.06 -0.02 -0.04 2.15 2.03 2aepA1 GLN 131 HB3 -0.18 -0.12 -0.02 -0.04 2.02 1.67 2aepA1 GLN 131 HG2 -0.30 0.10 -0.18 -0.04 2.40 1.98 2aepA1 GLN 131 HG3 -0.47 0.00 -0.18 -0.04 2.39 1.70 2aepA1 GLN 131 HE21 -0.57 -0.12 -0.19 -0.04 6.97 6.05 2aepA1 GLN 131 HE22 -1.69 0.04 -0.21 -0.04 7.69 5.79 2aepA1 PHE 132 H -0.03 0.70 0.38 -0.55 8.34 8.83 2aepA1 PHE 132 HA -0.25 0.39 0.94 -0.75 4.62 4.95 2aepA1 PHE 132 HB2 -1.45 -0.04 -0.12 -0.04 3.15 1.49 2aepA1 PHE 132 HB3 -0.88 0.03 -0.06 -0.04 3.06 2.11 2aepA1 PHE 132 HD2 -0.34 0.06 -0.26 -0.04 7.28 6.70 2aepA1 PHE 132 HE2 -0.19 0.01 -0.18 -0.04 7.38 6.98 2aepA1 PHE 132 HZ -1.16 -0.06 -0.22 -0.04 7.32 5.85 2aepA1 ALA 133 H -0.37 0.50 0.32 -0.55 8.40 8.30 2aepA1 ALA 133 HA -0.10 0.23 0.15 -0.75 4.34 3.86 2aepA1 ALA 133 HB3 -0.15 0.03 -0.03 -0.04 1.41 1.22 2aepA1 LEU 134 H -0.04 0.55 0.17 -0.55 8.37 8.50 2aepA1 LEU 134 HA -0.14 0.19 1.00 -0.75 4.35 4.64 2aepA1 LEU 134 HB2 0.04 0.01 0.16 -0.04 1.64 1.81 2aepA1 LEU 134 HB3 0.04 0.14 0.04 -0.04 1.64 1.81 2aepA1 LEU 134 HG 0.07 0.04 -0.03 -0.04 1.64 1.67 2aepA1 LEU 134 HD13 0.14 -0.04 -0.21 -0.04 0.93 0.78 2aepA1 LEU 134 HD23 0.01 -0.00 -0.35 -0.04 0.89 0.50 2aepA1 GLY 135 H -0.32 0.52 0.37 -0.55 8.43 8.45 2aepA1 GLY 135 HA2 -0.02 0.21 0.58 -0.51 4.01 4.27 2aepA1 GLY 135 HA3 -0.22 -0.09 0.47 -0.51 4.01 3.66 2aepA1 GLN 136 H 0.28 0.45 0.29 -0.55 8.47 8.94 2aepA1 GLN 136 HA 0.18 0.15 0.54 -0.75 4.36 4.48 2aepA1 GLN 136 HB2 0.17 -0.03 0.07 -0.04 2.15 2.32 2aepA1 GLN 136 HB3 0.17 -0.00 0.13 -0.04 2.02 2.28 2aepA1 GLN 136 HG2 0.12 0.02 -0.35 -0.04 2.40 2.15 2aepA1 GLN 136 HG3 0.14 0.06 -0.07 -0.04 2.39 2.48 2aepA1 GLN 136 HE21 0.10 0.34 -0.06 -0.04 6.97 7.31 2aepA1 GLN 136 HE22 0.09 -0.05 -0.10 -0.04 7.69 7.59 2aepA1 GLY 137 H 0.50 0.03 -0.03 -0.55 8.43 8.38 2aepA1 GLY 137 HA2 0.46 -0.00 0.32 -0.51 4.01 4.28 2aepA1 GLY 137 HA3 0.22 0.07 0.38 -0.51 4.01 4.17 2aepA1 THR 138 H 0.12 0.13 -0.12 -0.55 8.28 7.86 2aepA1 THR 138 HA -0.29 0.02 0.36 -0.75 4.39 3.73 2aepA1 THR 138 HB -0.03 0.18 -0.20 -0.04 4.32 4.22 2aepA1 THR 138 HG23 0.08 0.04 -0.37 -0.04 1.22 0.93 2aepA1 THR 139 H -0.29 0.10 0.01 -0.55 8.28 7.55 2aepA1 THR 139 HA -0.25 0.16 0.72 -0.75 4.39 4.27 2aepA1 THR 139 HB -0.19 -0.07 0.04 -0.04 4.32 4.06 2aepA1 THR 139 HG23 -0.46 -0.01 -0.33 -0.04 1.22 0.38 2aepA1 LEU 140 H -0.17 0.39 0.18 -0.55 8.37 8.22 2aepA1 LEU 140 HA -0.23 0.07 0.31 -0.75 4.35 3.74 2aepA1 LEU 140 HB2 -0.34 0.05 0.00 -0.04 1.64 1.31 2aepA1 LEU 140 HB3 -0.31 0.02 0.15 -0.04 1.64 1.46 2aepA1 LEU 140 HG -1.35 -0.04 -0.04 -0.04 1.64 0.17 2aepA1 LEU 140 HD13 -1.39 -0.02 -0.08 -0.04 0.93 -0.60 2aepA1 LEU 140 HD23 -0.56 0.03 -0.30 -0.04 0.89 0.03 2aepA1 ASN 141 H -0.15 0.11 0.05 -0.55 8.53 7.99 2aepA1 ASN 141 HA -0.03 0.15 0.71 -0.75 4.76 4.83 2aepA1 ASN 141 HB2 -0.06 0.20 0.21 -0.04 2.88 3.19 2aepA1 ASN 141 HB3 -0.06 -0.06 0.23 -0.04 2.79 2.86 2aepA1 ASN 141 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2aepA1 ASN 141 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 2aepA1 ASN 142 H 0.01 0.56 -0.05 -0.55 8.53 8.50 2aepA1 ASN 142 HA -0.01 0.06 0.61 -0.75 4.76 4.66 2aepA1 ASN 142 HB2 -0.07 -0.00 -0.60 -0.04 2.88 2.16 2aepA1 ASN 142 HB3 -0.02 0.30 -0.20 -0.04 2.79 2.83 2aepA1 ASN 142 HD21 -0.06 0.06 0.01 -0.04 7.03 7.00 2aepA1 ASN 142 HD22 -0.12 -0.07 -0.04 -0.04 7.74 7.47 2aepA1 ARG 143 H -0.04 0.17 0.13 -0.55 8.46 8.17 2aepA1 ARG 143 HA -0.04 0.11 0.32 -0.75 4.34 3.98 2aepA1 ARG 143 HB2 -0.22 -0.01 0.11 -0.04 1.90 1.74 2aepA1 ARG 143 HB3 -0.18 0.04 0.10 -0.04 1.80 1.71 2aepA1 ARG 143 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.60 2aepA1 ARG 143 HG3 -0.10 0.02 0.05 -0.04 1.67 1.60 2aepA1 ARG 143 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 2aepA1 ARG 143 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 2aepA1 HIS 144 H 0.00 0.01 -0.36 -0.55 8.41 7.51 2aepA1 HIS 144 HA -0.02 0.12 0.54 -0.75 4.63 4.53 2aepA1 HIS 144 HB2 -0.06 -0.03 -0.03 -0.04 3.26 3.10 2aepA1 HIS 144 HB3 -0.05 0.12 0.06 -0.04 3.20 3.29 2aepA1 HIS 144 HD2 -0.10 0.04 0.02 -0.04 6.97 6.89 2aepA1 HIS 144 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.62 2aepA1 SER 145 H 0.08 0.50 -0.38 -0.55 8.46 8.11 2aepA1 SER 145 HA 0.15 0.09 0.48 -0.75 4.49 4.45 2aepA1 SER 145 HB2 0.19 -0.19 0.14 -0.04 3.95 4.06 2aepA1 SER 145 HB3 0.05 0.17 0.20 -0.04 3.93 4.30 2aepA1 ASN 146 H 0.09 0.26 -0.44 -0.55 8.53 7.90 2aepA1 ASN 146 HA 0.24 -0.08 0.13 -0.75 4.76 4.29 2aepA1 ASN 146 HB2 -0.04 0.08 0.15 -0.04 2.88 3.03 2aepA1 ASN 146 HB3 -0.01 0.03 0.10 -0.04 2.79 2.86 2aepA1 ASN 146 HD21 -0.69 -0.03 0.02 -0.04 7.03 6.28 2aepA1 ASN 146 HD22 -0.31 0.02 0.04 -0.04 7.74 7.45 2aepA1 ASP 147 H 0.25 0.54 0.30 -0.55 8.40 8.94 2aepA1 ASP 147 HA 0.13 -0.03 0.43 -0.75 4.63 4.41 2aepA1 ASP 147 HB2 0.17 -0.05 -0.09 -0.04 2.71 2.70 2aepA1 ASP 147 HB3 0.17 0.18 0.07 -0.04 2.70 3.08 2aepA1 THR 148 H 0.17 0.15 0.09 -0.55 8.28 8.14 2aepA1 THR 148 HA 0.17 0.19 0.64 -0.75 4.39 4.64 2aepA1 THR 148 HB 0.16 0.07 0.22 -0.04 4.32 4.74 2aepA1 THR 148 HG23 0.17 0.01 -0.13 -0.04 1.22 1.24 2aepA1 VAL 149 H -0.05 0.02 -0.38 -0.55 8.24 7.28 2aepA1 VAL 149 HA -0.01 0.16 0.47 -0.75 4.13 3.99 2aepA1 VAL 149 HB -0.08 -0.04 -0.06 -0.04 2.12 1.91 2aepA1 VAL 149 HG13 -0.41 -0.01 -0.16 -0.04 0.97 0.36 2aepA1 VAL 149 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.82 2aepA1 HIS 150 H -0.11 0.13 -0.33 -0.55 8.41 7.55 2aepA1 HIS 150 HA 0.01 0.01 0.29 -0.75 4.63 4.18 2aepA1 HIS 150 HB2 0.03 0.06 -0.03 -0.04 3.26 3.28 2aepA1 HIS 150 HB3 -0.02 -0.06 0.03 -0.04 3.20 3.11 2aepA1 HIS 150 HD2 0.07 0.26 0.10 -0.04 6.97 7.36 2aepA1 HIS 150 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 2aepA1 ASP 151 H 0.03 0.06 0.18 -0.55 8.40 8.12 2aepA1 ASP 151 HA 0.03 0.18 0.39 -0.75 4.63 4.47 2aepA1 ASP 151 HB2 -0.08 -0.07 0.13 -0.04 2.71 2.65 2aepA1 ASP 151 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 2aepA1 ARG 152 H -0.10 0.06 -0.19 -0.55 8.46 7.68 2aepA1 ARG 152 HA -0.27 0.23 1.01 -0.75 4.34 4.55 2aepA1 ARG 152 HB2 -0.59 -0.08 0.10 -0.04 1.90 1.28 2aepA1 ARG 152 HB3 -1.59 0.03 -0.03 -0.04 1.80 0.16 2aepA1 ARG 152 HG2 -1.17 0.18 -0.16 -0.04 1.67 0.47 2aepA1 ARG 152 HG3 -0.48 -0.13 -0.33 -0.04 1.67 0.68 2aepA1 ARG 152 HD2 -2.37 0.02 -0.09 -0.04 3.22 0.74 2aepA1 ARG 152 HD3 -0.69 0.04 -0.07 -0.04 3.22 2.46 2aepA1 THR 153 H 0.10 0.33 0.19 -0.55 8.28 8.35 2aepA1 THR 153 HA -0.06 0.18 0.57 -0.75 4.39 4.33 2aepA1 THR 153 HB -0.05 0.04 0.17 -0.04 4.32 4.43 2aepA1 THR 153 HG23 0.11 0.07 -0.23 -0.04 1.22 1.12 2aepA1 PRO 154 HA -0.06 0.07 0.44 -0.51 4.44 4.37 2aepA1 PRO 154 HB2 -0.59 0.07 -0.07 -0.04 2.28 1.65 2aepA1 PRO 154 HB3 -0.18 0.00 0.09 -0.04 2.02 1.89 2aepA1 PRO 154 HG2 -0.31 0.06 0.04 -0.04 2.03 1.78 2aepA1 PRO 154 HG3 -0.14 0.00 0.02 -0.04 2.03 1.87 2aepA1 PRO 154 HD2 -0.82 0.16 0.16 -0.04 3.68 3.14 2aepA1 PRO 154 HD3 -0.19 0.15 0.20 -0.04 3.65 3.78 2aepA1 TYR 155 H -0.35 0.04 -0.44 -0.55 8.29 6.99 2aepA1 TYR 155 HA 0.05 0.16 0.61 -0.75 4.56 4.62 2aepA1 TYR 155 HB2 0.08 0.13 -0.16 -0.04 3.06 3.07 2aepA1 TYR 155 HB3 0.06 0.01 0.05 -0.04 2.98 3.06 2aepA1 TYR 155 HD2 0.05 0.08 -0.09 -0.04 7.15 7.15 2aepA1 TYR 155 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 2aepA1 ARG 156 H 0.10 0.18 -0.29 -0.55 8.46 7.90 2aepA1 ARG 156 HA 0.11 0.09 0.28 -0.75 4.34 4.07 2aepA1 ARG 156 HB2 0.20 -0.10 0.00 -0.04 1.90 1.96 2aepA1 ARG 156 HB3 0.11 0.17 0.13 -0.04 1.80 2.16 2aepA1 ARG 156 HG2 0.15 -0.03 -0.03 -0.04 1.67 1.73 2aepA1 ARG 156 HG3 0.16 -0.33 0.07 -0.04 1.67 1.53 2aepA1 ARG 156 HD2 0.12 -0.01 -0.13 -0.04 3.22 3.16 2aepA1 ARG 156 HD3 0.18 0.09 0.17 -0.04 3.22 3.62 2aepA1 THR 157 H -0.06 0.19 0.29 -0.55 8.28 8.15 2aepA1 THR 157 HA -0.11 -0.00 1.05 -0.75 4.39 4.58 2aepA1 THR 157 HB -0.20 0.03 0.06 -0.04 4.32 4.17 2aepA1 THR 157 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.91 2aepA1 LEU 158 H -0.18 0.44 0.21 -0.55 8.37 8.29 2aepA1 LEU 158 HA -0.21 0.23 0.80 -0.75 4.35 4.42 2aepA1 LEU 158 HB2 -0.11 0.01 -0.07 -0.04 1.64 1.43 2aepA1 LEU 158 HB3 -0.20 -0.15 0.07 -0.04 1.64 1.31 2aepA1 LEU 158 HG -0.09 0.05 -0.38 -0.04 1.64 1.18 2aepA1 LEU 158 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.70 2aepA1 LEU 158 HD23 -0.08 -0.02 -0.20 -0.04 0.89 0.55 2aepA1 LEU 159 H -0.46 0.86 0.49 -0.55 8.37 8.71 2aepA1 LEU 159 HA -0.55 0.30 0.74 -0.75 4.35 4.10 2aepA1 LEU 159 HB2 -1.24 -0.07 0.07 -0.04 1.64 0.36 2aepA1 LEU 159 HB3 -1.04 -0.02 -0.05 -0.04 1.64 0.49 2aepA1 LEU 159 HG -0.85 0.02 0.02 -0.04 1.64 0.80 2aepA1 LEU 159 HD13 -1.28 -0.02 -0.12 -0.04 0.93 -0.53 2aepA1 LEU 159 HD23 -1.38 0.00 -0.23 -0.04 0.89 -0.75 2aepA1 MET 160 H -0.36 0.42 0.20 -0.55 8.47 8.18 2aepA1 MET 160 HA -0.62 0.29 0.87 -0.75 4.52 4.30 2aepA1 MET 160 HB2 -0.53 -0.01 -0.29 -0.04 2.15 1.28 2aepA1 MET 160 HB3 -0.42 -0.01 0.06 -0.04 2.03 1.62 2aepA1 MET 160 HG2 -0.58 -0.01 -0.35 -0.04 2.63 1.64 2aepA1 MET 160 HG3 -1.69 0.01 -0.15 -0.04 2.56 0.69 2aepA1 MET 160 HE3 -1.85 -0.02 -0.16 -0.04 2.10 0.03 2aepA1 ASN 161 H -0.17 0.73 0.30 -0.55 8.53 8.84 2aepA1 ASN 161 HA -0.05 0.12 0.81 -0.75 4.76 4.89 2aepA1 ASN 161 HB2 -0.14 0.02 -0.05 -0.04 2.88 2.66 2aepA1 ASN 161 HB3 -0.13 0.10 0.01 -0.04 2.79 2.73 2aepA1 ASN 161 HD21 -0.15 -0.14 -0.08 -0.04 7.03 6.63 2aepA1 ASN 161 HD22 -0.19 0.34 -0.34 -0.04 7.74 7.51 2aepA1 GLU 162 H -0.09 0.11 0.14 -0.55 8.60 8.20 2aepA1 GLU 162 HA -0.63 0.14 0.64 -0.75 4.29 3.68 2aepA1 GLU 162 HB2 -0.17 -0.03 0.11 -0.04 2.09 1.96 2aepA1 GLU 162 HB3 -0.29 0.11 0.10 -0.04 1.99 1.87 2aepA1 GLU 162 HG2 -0.64 0.03 0.03 -0.04 2.34 1.72 2aepA1 GLU 162 HG3 -0.13 -0.05 0.08 -0.04 2.34 2.20 2aepA1 LEU 163 H -0.33 0.57 0.24 -0.55 8.37 8.30 2aepA1 LEU 163 HA -0.23 -0.02 0.39 -0.75 4.35 3.73 2aepA1 LEU 163 HB2 -0.17 -0.05 -0.35 -0.04 1.64 1.03 2aepA1 LEU 163 HB3 -0.23 0.03 -0.05 -0.04 1.64 1.35 2aepA1 LEU 163 HG -0.28 0.04 -0.34 -0.04 1.64 1.02 2aepA1 LEU 163 HD13 -0.15 -0.03 -0.19 -0.04 0.93 0.52 2aepA1 LEU 163 HD23 -0.16 0.00 -0.22 -0.04 0.89 0.47 2aepA1 GLY 164 H -0.23 0.09 0.00 -0.55 8.43 7.75 2aepA1 GLY 164 HA2 -0.17 -0.03 0.22 -0.51 4.01 3.51 2aepA1 GLY 164 HA3 -0.18 0.17 0.59 -0.51 4.01 4.07 2aepA1 VAL 165 H -0.20 0.48 -0.44 -0.55 8.24 7.52 2aepA1 VAL 165 HA -0.10 0.16 0.78 -0.75 4.13 4.22 2aepA1 VAL 165 HB -0.13 0.07 0.11 -0.04 2.12 2.14 2aepA1 VAL 165 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 2aepA1 VAL 165 HG23 -0.09 -0.01 -0.08 -0.04 0.95 0.73 2aepA1 PRO 166 HA -0.39 -0.01 0.18 -0.51 4.44 3.72 2aepA1 PRO 166 HB2 -0.02 0.00 -0.05 -0.04 2.28 2.17 2aepA1 PRO 166 HB3 -0.09 0.10 0.04 -0.04 2.02 2.03 2aepA1 PRO 166 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.97 2aepA1 PRO 166 HG3 -0.03 0.10 0.05 -0.04 2.03 2.10 2aepA1 PRO 166 HD2 -0.01 0.03 0.18 -0.04 3.68 3.83 2aepA1 PRO 166 HD3 -0.08 0.36 0.26 -0.04 3.65 4.14 2aepA1 PHE 167 H -0.14 0.10 0.04 -0.55 8.34 7.79 2aepA1 PHE 167 HA -0.12 0.13 0.57 -0.75 4.62 4.44 2aepA1 PHE 167 HB2 0.06 -0.01 0.18 -0.04 3.15 3.34 2aepA1 PHE 167 HB3 -0.05 0.03 0.07 -0.04 3.06 3.08 2aepA1 PHE 167 HD2 -0.15 0.02 -0.13 -0.04 7.28 6.98 2aepA1 PHE 167 HE2 -0.21 0.02 -0.28 -0.04 7.38 6.88 2aepA1 PHE 167 HZ -0.22 -0.02 -0.73 -0.04 7.32 6.30 2aepA1 HIS 168 H -0.13 0.39 0.17 -0.55 8.41 8.29 2aepA1 HIS 168 HA 0.11 0.32 0.70 -0.75 4.63 5.00 2aepA1 HIS 168 HB2 0.04 -0.09 0.18 -0.04 3.26 3.34 2aepA1 HIS 168 HB3 0.03 0.06 0.01 -0.04 3.20 3.26 2aepA1 HIS 168 HD2 -0.01 0.25 0.02 -0.04 6.97 7.19 2aepA1 HIS 168 HE1 0.02 0.07 -0.09 -0.04 7.75 7.71 2aepA1 LEU 169 H 0.23 0.17 0.17 -0.55 8.37 8.39 2aepA1 LEU 169 HA 0.12 0.13 0.13 -0.75 4.35 3.97 2aepA1 LEU 169 HB2 0.06 -0.02 0.12 -0.04 1.64 1.76 2aepA1 LEU 169 HB3 0.03 0.04 0.03 -0.04 1.64 1.70 2aepA1 LEU 169 HG -0.09 0.02 -0.02 -0.04 1.64 1.51 2aepA1 LEU 169 HD13 -0.07 0.00 0.00 -0.04 0.93 0.82 2aepA1 LEU 169 HD23 -0.26 0.01 -0.09 -0.04 0.89 0.50 2aepA1 GLY 170 H 0.65 0.01 -0.26 -0.55 8.43 8.28 2aepA1 GLY 170 HA2 0.12 0.15 0.60 -0.51 4.01 4.37 2aepA1 GLY 170 HA3 0.30 -0.03 0.29 -0.51 4.01 4.06 2aepA1 THR 171 H -0.03 0.31 -0.49 -0.55 8.28 7.51 2aepA1 THR 171 HA -0.16 -0.01 0.21 -0.75 4.39 3.67 2aepA1 THR 171 HB -0.04 0.06 0.00 -0.04 4.32 4.30 2aepA1 THR 171 HG23 -0.29 0.02 -0.23 -0.04 1.22 0.69 2aepA1 LYS 172 H -0.12 0.16 0.21 -0.55 8.42 8.11 2aepA1 LYS 172 HA -0.09 0.08 0.70 -0.75 4.32 4.26 2aepA1 LYS 172 HB2 -0.09 0.02 0.13 -0.04 1.87 1.88 2aepA1 LYS 172 HB3 -0.18 0.01 0.13 -0.04 1.79 1.71 2aepA1 LYS 172 HG2 -0.15 0.06 -0.53 -0.04 1.46 0.80 2aepA1 LYS 172 HG3 -0.08 0.01 -0.04 -0.04 1.46 1.31 2aepA1 LYS 172 HD2 -0.16 -0.05 -0.10 -0.04 1.69 1.34 2aepA1 LYS 172 HD3 -0.11 0.03 -0.13 -0.04 1.68 1.43 2aepA1 LYS 172 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 2aepA1 LYS 172 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.83 2aepA1 GLN 173 H -0.13 0.21 0.08 -0.55 8.47 8.08 2aepA1 GLN 173 HA -0.34 0.23 0.68 -0.75 4.36 4.17 2aepA1 GLN 173 HB2 -0.10 -0.01 0.14 -0.04 2.15 2.14 2aepA1 GLN 173 HB3 -0.18 0.01 -0.01 -0.04 2.02 1.79 2aepA1 GLN 173 HG2 -0.60 -0.02 -0.13 -0.04 2.40 1.62 2aepA1 GLN 173 HG3 -0.19 0.08 -0.11 -0.04 2.39 2.13 2aepA1 GLN 173 HE21 0.25 -0.02 -0.03 -0.04 6.97 7.13 2aepA1 GLN 173 HE22 0.18 0.06 -0.01 -0.04 7.69 7.88 2aepA1 VAL 174 H -0.29 0.60 0.15 -0.55 8.24 8.15 2aepA1 VAL 174 HA -0.19 0.07 0.29 -0.75 4.13 3.55 2aepA1 VAL 174 HB -0.45 -0.06 -0.03 -0.04 2.12 1.54 2aepA1 VAL 174 HG13 -0.35 0.02 -0.12 -0.04 0.97 0.48 2aepA1 VAL 174 HG23 -0.52 0.05 -0.17 -0.04 0.95 0.27 2aepA1 CYS 175 H -0.20 0.24 -0.01 -0.55 8.50 7.98 2aepA1 CYS 175 HA -0.10 0.12 0.27 -0.75 4.58 4.11 2aepA1 CYS 175 HB2 -0.11 0.01 0.05 -0.04 2.97 2.88 2aepA1 CYS 175 HB3 -0.10 0.14 -0.11 -0.04 2.97 2.86 2aepA1 ILE 176 H -0.10 0.14 0.08 -0.55 8.25 7.81 2aepA1 ILE 176 HA -0.09 0.20 0.77 -0.75 4.18 4.30 2aepA1 ILE 176 HB -0.13 -0.06 0.05 -0.04 1.89 1.71 2aepA1 ILE 176 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.43 2aepA1 ILE 176 HG13 -0.07 -0.08 0.04 -0.04 1.21 1.05 2aepA1 ILE 176 HG23 -0.09 0.03 -0.07 -0.04 0.93 0.75 2aepA1 ILE 176 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.78 2aepA1 ALA 177 H -0.10 0.69 0.19 -0.55 8.40 8.63 2aepA1 ALA 177 HA -0.32 0.18 0.60 -0.75 4.34 4.05 2aepA1 ALA 177 HB3 -0.12 -0.00 -0.32 -0.04 1.41 0.92 2aepA1 TRP 178 H -0.46 0.77 0.42 -0.55 7.97 8.16 2aepA1 TRP 178 HA -0.01 0.23 0.91 -0.75 4.62 5.00 2aepA1 TRP 178 HB2 0.00 0.17 0.35 -0.04 3.23 3.70 2aepA1 TRP 178 HB3 -0.02 -0.02 0.23 -0.04 3.23 3.38 2aepA1 TRP 178 HD1 -0.06 0.20 -0.01 -0.04 7.22 7.31 2aepA1 TRP 178 HE1 -0.06 0.20 -0.04 -0.04 10.20 10.26 2aepA1 TRP 178 HE3 -0.01 0.03 -0.56 -0.04 7.59 7.01 2aepA1 TRP 178 HZ2 -0.04 0.08 -0.44 -0.04 7.44 7.00 2aepA1 TRP 178 HZ3 -0.03 0.10 -0.07 -0.04 7.13 7.08 2aepA1 TRP 178 HH2 -0.06 -0.06 -0.14 -0.04 7.19 6.90 2aepA1 SER 179 H -0.08 0.25 0.22 -0.55 8.46 8.31 2aepA1 SER 179 HA 0.19 0.17 0.50 -0.75 4.49 4.60 2aepA1 SER 179 HB2 0.48 0.19 0.04 -0.04 3.95 4.62 2aepA1 SER 179 HB3 0.04 -0.03 0.10 -0.04 3.93 4.00 2aepA1 SER 180 H 0.07 0.23 0.14 -0.55 8.46 8.35 2aepA1 SER 180 HA -0.06 0.30 0.59 -0.75 4.49 4.57 2aepA1 SER 180 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 2aepA1 SER 180 HB3 0.01 -0.02 -0.30 -0.04 3.93 3.58 2aepA1 SER 181 H -0.03 0.59 0.31 -0.55 8.46 8.78 2aepA1 SER 181 HA -0.36 0.20 0.43 -0.75 4.49 4.01 2aepA1 SER 181 HB2 -0.09 -0.13 0.10 -0.04 3.95 3.78 2aepA1 SER 181 HB3 -0.04 -0.07 0.06 -0.04 3.93 3.84 2aepA1 SER 182 H -0.13 0.33 0.13 -0.55 8.46 8.24 2aepA1 SER 182 HA 0.11 0.30 0.86 -0.75 4.49 5.01 2aepA1 SER 182 HB2 -0.36 -0.03 -0.12 -0.04 3.95 3.40 2aepA1 SER 182 HB3 0.15 0.04 0.01 -0.04 3.93 4.10 2aepA1 CYS 183 H 0.28 0.65 0.33 -0.55 8.50 9.21 2aepA1 CYS 183 HA 0.36 0.12 0.53 -0.75 4.58 4.83 2aepA1 CYS 183 HB2 0.15 0.03 -0.21 -0.04 2.97 2.90 2aepA1 CYS 183 HB3 0.14 0.33 -0.14 -0.04 2.97 3.26 2aepA1 HIS 184 H -0.01 0.31 0.15 -0.55 8.41 8.32 2aepA1 HIS 184 HA -0.48 0.21 0.79 -0.75 4.63 4.40 2aepA1 HIS 184 HB2 -2.16 0.02 -0.13 -0.04 3.26 0.95 2aepA1 HIS 184 HB3 -0.53 0.15 0.10 -0.04 3.20 2.87 2aepA1 HIS 184 HD2 -2.19 0.03 -0.16 -0.04 6.97 4.61 2aepA1 HIS 184 HE1 -0.17 0.25 -0.85 -0.04 7.75 6.93 2aepA1 ASP 185 H -0.24 0.42 0.24 -0.55 8.40 8.28 2aepA1 ASP 185 HA 0.15 0.25 0.58 -0.75 4.63 4.85 2aepA1 ASP 185 HB2 0.12 -0.03 0.10 -0.04 2.71 2.86 2aepA1 ASP 185 HB3 0.11 0.05 -0.04 -0.04 2.70 2.78 2aepA1 GLY 186 H 0.45 0.08 -0.29 -0.55 8.43 8.12 2aepA1 GLY 186 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 2aepA1 GLY 186 HA3 0.05 0.21 0.83 -0.51 4.01 4.59 2aepA1 LYS 187 H 0.07 -0.05 -0.34 -0.55 8.42 7.54 2aepA1 LYS 187 HA 0.01 0.29 0.85 -0.75 4.32 4.71 2aepA1 LYS 187 HB2 0.08 -0.07 -0.03 -0.04 1.87 1.81 2aepA1 LYS 187 HB3 -0.04 0.06 -0.01 -0.04 1.79 1.75 2aepA1 LYS 187 HG2 -0.17 0.12 -0.55 -0.04 1.46 0.81 2aepA1 LYS 187 HG3 -0.27 -0.08 -0.30 -0.04 1.46 0.77 2aepA1 LYS 187 HD2 -0.27 -0.05 -0.07 -0.04 1.69 1.26 2aepA1 LYS 187 HD3 -0.20 0.09 -0.08 -0.04 1.68 1.45 2aepA1 LYS 187 HE2 -0.47 0.25 -0.06 -0.04 2.99 2.67 2aepA1 LYS 187 HE3 -1.75 -0.13 -0.09 -0.04 2.99 0.98 2aepA1 ALA 188 H -0.47 -0.01 0.15 -0.55 8.40 7.52 2aepA1 ALA 188 HA -0.49 0.15 0.66 -0.75 4.34 3.91 2aepA1 ALA 188 HB3 -0.52 0.05 -0.13 -0.04 1.41 0.77 2aepA1 TRP 189 H -0.11 0.19 0.16 -0.55 7.97 7.65 2aepA1 TRP 189 HA -0.21 0.15 0.71 -0.75 4.62 4.52 2aepA1 TRP 189 HB2 -0.17 -0.04 0.08 -0.04 3.23 3.06 2aepA1 TRP 189 HB3 -0.50 0.10 -0.20 -0.04 3.23 2.59 2aepA1 TRP 189 HD1 0.00 0.02 -0.01 -0.04 7.22 7.19 2aepA1 TRP 189 HE1 -0.13 0.03 -0.09 -0.04 10.20 9.97 2aepA1 TRP 189 HE3 -0.04 0.12 -0.24 -0.04 7.59 7.39 2aepA1 TRP 189 HZ2 -0.01 -0.01 -0.15 -0.04 7.44 7.23 2aepA1 TRP 189 HZ3 0.18 0.00 -0.36 -0.04 7.13 6.91 2aepA1 TRP 189 HH2 0.33 0.02 -0.55 -0.04 7.19 6.94 2aepA1 LEU 190 H 0.11 0.74 0.43 -0.55 8.37 9.10 2aepA1 LEU 190 HA 0.16 0.33 0.93 -0.75 4.35 5.01 2aepA1 LEU 190 HB2 0.26 -0.07 -0.04 -0.04 1.64 1.76 2aepA1 LEU 190 HB3 0.14 0.00 0.09 -0.04 1.64 1.84 2aepA1 LEU 190 HG 0.15 0.01 -0.55 -0.04 1.64 1.20 2aepA1 LEU 190 HD13 0.26 0.03 -0.21 -0.04 0.93 0.96 2aepA1 LEU 190 HD23 0.14 -0.02 -0.26 -0.04 0.89 0.72 2aepA1 HIS 191 H 0.09 0.74 0.28 -0.55 8.41 8.97 2aepA1 HIS 191 HA 0.05 0.16 0.91 -0.75 4.63 5.00 2aepA1 HIS 191 HB2 0.01 -0.03 0.07 -0.04 3.26 3.28 2aepA1 HIS 191 HB3 -0.02 0.03 -0.07 -0.04 3.20 3.10 2aepA1 HIS 191 HD2 0.02 0.01 -0.19 -0.04 6.97 6.77 2aepA1 HIS 191 HE1 -0.26 -0.01 -0.19 -0.04 7.75 7.25 2aepA1 VAL 192 H 0.03 0.95 0.32 -0.55 8.24 8.99 2aepA1 VAL 192 HA -0.37 0.30 0.88 -0.75 4.13 4.19 2aepA1 VAL 192 HB -0.08 -0.09 0.15 -0.04 2.12 2.07 2aepA1 VAL 192 HG13 -0.40 -0.00 -0.23 -0.04 0.97 0.30 2aepA1 VAL 192 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.82 2aepA1 CYS 193 H -0.34 0.66 0.24 -0.55 8.50 8.51 2aepA1 CYS 193 HA -0.18 0.19 1.01 -0.75 4.58 4.84 2aepA1 CYS 193 HB2 -0.17 -0.07 0.11 -0.04 2.97 2.79 2aepA1 CYS 193 HB3 -0.18 0.28 -0.11 -0.04 2.97 2.91 2aepA1 VAL 194 H -0.32 0.47 0.39 -0.55 8.24 8.23 2aepA1 VAL 194 HA -0.46 0.37 1.12 -0.75 4.13 4.41 2aepA1 VAL 194 HB -0.59 -0.07 0.11 -0.04 2.12 1.53 2aepA1 VAL 194 HG13 -0.62 0.06 -0.27 -0.04 0.97 0.10 2aepA1 VAL 194 HG23 -0.22 -0.02 -0.31 -0.04 0.95 0.37 2aepA1 THR 195 H -0.59 0.63 0.41 -0.55 8.28 8.18 2aepA1 THR 195 HA -1.89 0.10 0.54 -0.75 4.39 2.38 2aepA1 THR 195 HB -0.48 0.07 -0.45 -0.04 4.32 3.42 2aepA1 THR 195 HG23 -0.24 0.01 -0.14 -0.04 1.22 0.81 2aepA1 GLY 196 H 0.09 0.17 0.08 -0.55 8.43 8.23 2aepA1 GLY 196 HA2 -0.04 0.03 0.24 -0.51 4.01 3.73 2aepA1 GLY 196 HA3 -0.03 0.15 0.71 -0.51 4.01 4.33 2aepA1 HIS 197 H -0.01 0.17 0.05 -0.55 8.41 8.07 2aepA1 HIS 197 HA 0.07 0.08 0.30 -0.75 4.63 4.32 2aepA1 HIS 197 HB2 0.05 0.10 0.01 -0.04 3.26 3.37 2aepA1 HIS 197 HB3 0.03 -0.13 -0.02 -0.04 3.20 3.04 2aepA1 HIS 197 HD2 0.02 0.01 0.00 -0.04 6.97 6.96 2aepA1 HIS 197 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2aepA1 ASP 198 H 0.09 0.18 0.14 -0.55 8.40 8.26 2aepA1 ASP 198 HA 0.01 0.14 0.41 -0.75 4.63 4.44 2aepA1 ASP 198 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.75 2aepA1 ASP 198 HB3 -0.05 0.04 -0.00 -0.04 2.70 2.64 2aepA1 GLU 199 H 0.04 0.04 -0.23 -0.55 8.60 7.91 2aepA1 GLU 199 HA 0.00 0.27 0.24 -0.75 4.29 4.06 2aepA1 GLU 199 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2aepA1 GLU 199 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 2aepA1 GLU 199 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2aepA1 GLU 199 HG3 -0.05 0.04 -0.02 -0.04 2.34 2.27 2aepA1 ASN 200 H 0.12 0.37 -0.69 -0.55 8.53 7.79 2aepA1 ASN 200 HA 0.03 0.05 0.66 -0.75 4.76 4.74 2aepA1 ASN 200 HB2 0.06 0.01 -0.66 -0.04 2.88 2.25 2aepA1 ASN 200 HB3 0.13 -0.06 0.03 -0.04 2.79 2.85 2aepA1 ASN 200 HD21 0.04 0.02 -0.00 -0.04 7.03 7.05 2aepA1 ASN 200 HD22 0.08 -0.05 -0.02 -0.04 7.74 7.71 2aepA1 ALA 201 H 0.05 -0.00 0.04 -0.55 8.40 7.94 2aepA1 ALA 201 HA 0.04 0.12 0.57 -0.75 4.34 4.31 2aepA1 ALA 201 HB3 0.07 0.02 -0.04 -0.04 1.41 1.42 2aepA1 THR 202 H -0.18 0.69 0.39 -0.55 8.28 8.64 2aepA1 THR 202 HA -0.06 0.21 0.98 -0.75 4.39 4.76 2aepA1 THR 202 HB -0.12 -0.03 0.11 -0.04 4.32 4.24 2aepA1 THR 202 HG23 -0.04 -0.00 -0.19 -0.04 1.22 0.95 2aepA1 ALA 203 H -0.05 0.70 0.28 -0.55 8.40 8.79 2aepA1 ALA 203 HA -0.28 0.40 0.95 -0.75 4.34 4.65 2aepA1 ALA 203 HB3 -0.20 -0.03 -0.05 -0.04 1.41 1.10 2aepA1 SER 204 H -0.27 0.78 0.36 -0.55 8.46 8.78 2aepA1 SER 204 HA -0.01 0.20 1.01 -0.75 4.49 4.93 2aepA1 SER 204 HB2 -0.13 0.02 0.16 -0.04 3.95 3.95 2aepA1 SER 204 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.86 2aepA1 PHE 205 H 0.22 0.71 0.34 -0.55 8.34 9.05 2aepA1 PHE 205 HA 0.05 0.27 1.03 -0.75 4.62 5.22 2aepA1 PHE 205 HB2 0.03 -0.02 0.18 -0.04 3.15 3.31 2aepA1 PHE 205 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.02 2aepA1 PHE 205 HD2 0.02 0.04 -0.32 -0.04 7.28 6.98 2aepA1 PHE 205 HE2 0.03 -0.02 -0.21 -0.04 7.38 7.14 2aepA1 PHE 205 HZ 0.06 -0.00 -0.20 -0.04 7.32 7.14 2aepA1 ILE 206 H 0.12 0.70 0.26 -0.55 8.25 8.79 2aepA1 ILE 206 HA 0.14 0.29 0.85 -0.75 4.18 4.70 2aepA1 ILE 206 HB 0.16 -0.03 0.09 -0.04 1.89 2.06 2aepA1 ILE 206 HG12 0.05 0.01 -0.25 -0.04 1.49 1.27 2aepA1 ILE 206 HG13 0.04 -0.12 -0.43 -0.04 1.21 0.66 2aepA1 ILE 206 HG23 0.11 -0.01 -0.32 -0.04 0.93 0.67 2aepA1 ILE 206 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 2aepA1 TYR 207 H 0.19 0.79 0.29 -0.55 8.29 9.02 2aepA1 TYR 207 HA 0.05 0.31 1.05 -0.75 4.56 5.22 2aepA1 TYR 207 HB2 0.07 -0.11 -0.34 -0.04 3.06 2.63 2aepA1 TYR 207 HB3 0.06 0.17 -0.11 -0.04 2.98 3.06 2aepA1 TYR 207 HD2 0.03 0.07 -0.24 -0.04 7.15 6.97 2aepA1 TYR 207 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 2aepA1 ASP 208 H -0.44 0.54 0.18 -0.55 8.40 8.12 2aepA1 ASP 208 HA -0.20 -0.05 0.37 -0.75 4.63 4.00 2aepA1 ASP 208 HB2 -0.71 -0.08 -0.19 -0.04 2.71 1.69 2aepA1 ASP 208 HB3 -0.12 0.16 -0.05 -0.04 2.70 2.65 2aepA1 GLY 209 H 0.02 0.05 -0.42 -0.55 8.43 7.54 2aepA1 GLY 209 HA2 0.04 -0.01 0.18 -0.51 4.01 3.71 2aepA1 GLY 209 HA3 0.02 0.10 0.22 -0.51 4.01 3.84 2aepA1 ARG 210 H 0.06 0.40 -0.26 -0.55 8.46 8.11 2aepA1 ARG 210 HA 0.04 0.13 0.90 -0.75 4.34 4.66 2aepA1 ARG 210 HB2 0.05 -0.00 0.04 -0.04 1.90 1.95 2aepA1 ARG 210 HB3 0.04 0.04 -0.19 -0.04 1.80 1.65 2aepA1 ARG 210 HG2 0.10 0.25 0.00 -0.04 1.67 1.98 2aepA1 ARG 210 HG3 0.10 -0.02 -0.34 -0.04 1.67 1.36 2aepA1 ARG 210 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.18 2aepA1 ARG 210 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.18 2aepA1 LEU 211 H 0.05 0.16 0.14 -0.55 8.37 8.17 2aepA1 LEU 211 HA 0.09 0.09 0.70 -0.75 4.35 4.48 2aepA1 LEU 211 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 2aepA1 LEU 211 HB3 0.04 0.01 0.14 -0.04 1.64 1.79 2aepA1 LEU 211 HG 0.08 0.06 0.07 -0.04 1.64 1.82 2aepA1 LEU 211 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2aepA1 LEU 211 HD23 0.05 0.01 -0.25 -0.04 0.89 0.65 2aepA1 VAL 212 H 0.13 0.59 0.53 -0.55 8.24 8.94 2aepA1 VAL 212 HA 0.07 0.13 0.80 -0.75 4.13 4.37 2aepA1 VAL 212 HB 0.11 0.01 0.09 -0.04 2.12 2.28 2aepA1 VAL 212 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 2aepA1 VAL 212 HG23 0.15 0.06 -0.06 -0.04 0.95 1.06 2aepA1 ASP 213 H 0.16 0.29 0.41 -0.55 8.40 8.71 2aepA1 ASP 213 HA 0.06 0.16 0.79 -0.75 4.63 4.88 2aepA1 ASP 213 HB2 -0.03 0.13 -0.24 -0.04 2.71 2.53 2aepA1 ASP 213 HB3 -0.08 -0.05 -0.03 -0.04 2.70 2.50 2aepA1 SER 214 H 0.09 0.34 0.27 -0.55 8.46 8.61 2aepA1 SER 214 HA 0.37 0.26 0.78 -0.75 4.49 5.15 2aepA1 SER 214 HB2 0.07 0.07 0.08 -0.04 3.95 4.13 2aepA1 SER 214 HB3 0.09 0.00 -0.12 -0.04 3.93 3.86 2aepA1 ILE 215 H 0.23 0.54 0.31 -0.55 8.25 8.78 2aepA1 ILE 215 HA 0.13 0.08 0.64 -0.75 4.18 4.28 2aepA1 ILE 215 HB 0.19 0.02 -0.14 -0.04 1.89 1.92 2aepA1 ILE 215 HG12 0.33 0.25 -0.02 -0.04 1.49 2.01 2aepA1 ILE 215 HG13 0.16 -0.01 0.12 -0.04 1.21 1.44 2aepA1 ILE 215 HG23 0.42 -0.01 -0.11 -0.04 0.93 1.19 2aepA1 ILE 215 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.96 2aepA1 GLY 216 H 0.10 0.14 0.11 -0.55 8.43 8.23 2aepA1 GLY 216 HA2 0.01 0.24 0.89 -0.51 4.01 4.65 2aepA1 GLY 216 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 2aepA1 SER 217 H -0.05 0.53 0.15 -0.55 8.46 8.54 2aepA1 SER 217 HA -0.43 -0.04 0.39 -0.75 4.49 3.67 2aepA1 SER 217 HB2 -0.11 -0.01 0.16 -0.04 3.95 3.95 2aepA1 SER 217 HB3 -0.05 0.10 0.17 -0.04 3.93 4.11 2aepA1 TRP 218 H -0.67 0.10 0.17 -0.55 7.97 7.03 2aepA1 TRP 218 HA 0.02 0.25 0.90 -0.75 4.62 5.03 2aepA1 TRP 218 HB2 0.01 0.03 -0.00 -0.04 3.23 3.23 2aepA1 TRP 218 HB3 0.01 0.07 0.08 -0.04 3.23 3.34 2aepA1 TRP 218 HD1 0.01 0.03 -0.09 -0.04 7.22 7.13 2aepA1 TRP 218 HE1 0.01 0.35 0.08 -0.04 10.20 10.61 2aepA1 TRP 218 HE3 0.02 0.12 -0.03 -0.04 7.59 7.66 2aepA1 TRP 218 HZ2 0.02 0.07 -0.20 -0.04 7.44 7.28 2aepA1 TRP 218 HZ3 0.05 -0.00 -0.14 -0.04 7.13 7.00 2aepA1 TRP 218 HH2 0.04 -0.01 -0.14 -0.04 7.19 7.04 2aepA1 SER 219 H -0.29 -0.03 -0.01 -0.55 8.46 7.58 2aepA1 SER 219 HA 0.11 0.32 0.85 -0.75 4.49 5.01 2aepA1 SER 219 HB2 -0.01 -0.10 -0.19 -0.04 3.95 3.61 2aepA1 SER 219 HB3 0.07 0.03 0.01 -0.04 3.93 4.00 2aepA1 LYS 220 H -0.08 -0.03 -0.29 -0.55 8.42 7.47 2aepA1 LYS 220 HA -0.03 0.05 0.17 -0.75 4.32 3.75 2aepA1 LYS 220 HB2 0.00 0.09 0.11 -0.04 1.87 2.03 2aepA1 LYS 220 HB3 -0.00 0.10 0.25 -0.04 1.79 2.10 2aepA1 LYS 220 HG2 0.03 -0.02 -0.57 -0.04 1.46 0.86 2aepA1 LYS 220 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.31 2aepA1 LYS 220 HD2 0.01 0.15 0.13 -0.04 1.69 1.95 2aepA1 LYS 220 HD3 -0.00 -0.17 -0.08 -0.04 1.68 1.38 2aepA1 LYS 220 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 2aepA1 LYS 220 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2aepA1 LYS 221 H -0.09 -0.09 -0.35 -0.55 8.42 7.34 2aepA1 LYS 221 HA -0.03 0.21 0.70 -0.75 4.32 4.45 2aepA1 LYS 221 HB2 -0.03 -0.12 -0.13 -0.04 1.87 1.55 2aepA1 LYS 221 HB3 -0.02 0.02 -0.12 -0.04 1.79 1.63 2aepA1 LYS 221 HG2 -0.02 0.07 -0.20 -0.04 1.46 1.27 2aepA1 LYS 221 HG3 -0.01 0.24 -0.62 -0.04 1.46 1.02 2aepA1 LYS 221 HD2 -0.00 -0.10 -0.05 -0.04 1.69 1.49 2aepA1 LYS 221 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 2aepA1 LYS 221 HE2 0.01 0.25 -0.01 -0.04 2.99 3.20 2aepA1 LYS 221 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2aepA1 ILE 222 H -0.00 0.59 0.02 -0.55 8.25 8.31 2aepA1 ILE 222 HA 0.11 0.09 0.40 -0.75 4.18 4.02 2aepA1 ILE 222 HB -0.01 0.13 0.06 -0.04 1.89 2.03 2aepA1 ILE 222 HG12 -0.07 -0.02 0.05 -0.04 1.49 1.41 2aepA1 ILE 222 HG13 -0.04 -0.10 -0.34 -0.04 1.21 0.69 2aepA1 ILE 222 HG23 -0.11 0.01 -0.06 -0.04 0.93 0.73 2aepA1 ILE 222 HD13 -0.11 0.00 -0.04 -0.04 0.88 0.69 2aepA1 LEU 223 H -0.05 -0.09 0.00 -0.55 8.37 7.68 2aepA1 LEU 223 HA -0.26 0.18 0.63 -0.75 4.35 4.15 2aepA1 LEU 223 HB2 -0.43 -0.19 0.09 -0.04 1.64 1.06 2aepA1 LEU 223 HB3 -0.14 -0.05 0.01 -0.04 1.64 1.42 2aepA1 LEU 223 HG -0.20 0.06 -0.36 -0.04 1.64 1.09 2aepA1 LEU 223 HD13 -0.80 0.01 -0.10 -0.04 0.93 -0.00 2aepA1 LEU 223 HD23 -0.21 -0.02 -0.35 -0.04 0.89 0.27 2aepA1 ARG 224 H -0.05 0.52 0.43 -0.55 8.46 8.81 2aepA1 ARG 224 HA 0.11 0.05 0.64 -0.75 4.34 4.39 2aepA1 ARG 224 HB2 0.17 -0.09 0.16 -0.04 1.90 2.11 2aepA1 ARG 224 HB3 0.26 0.13 -0.21 -0.04 1.80 1.95 2aepA1 ARG 224 HG2 0.05 0.22 0.10 -0.04 1.67 1.99 2aepA1 ARG 224 HG3 0.07 -0.12 -0.08 -0.04 1.67 1.51 2aepA1 ARG 224 HD2 0.10 -0.06 -0.02 -0.04 3.22 3.21 2aepA1 ARG 224 HD3 0.07 0.14 -0.02 -0.04 3.22 3.37 2aepA1 THR 225 H 0.09 0.19 0.15 -0.55 8.28 8.16 2aepA1 THR 225 HA 0.04 0.19 0.84 -0.75 4.39 4.71 2aepA1 THR 225 HB 0.01 0.04 -0.31 -0.04 4.32 4.02 2aepA1 THR 225 HG23 -0.04 0.00 -0.31 -0.04 1.22 0.84 2aepA1 GLN 226 H -0.02 0.14 0.16 -0.55 8.47 8.21 2aepA1 GLN 226 HA 0.02 -0.13 0.15 -0.75 4.36 3.63 2aepA1 GLN 226 HB2 -0.09 -0.00 0.23 -0.04 2.15 2.25 2aepA1 GLN 226 HB3 -0.03 0.32 0.07 -0.04 2.02 2.34 2aepA1 GLN 226 HG2 0.00 -0.11 0.10 -0.04 2.40 2.36 2aepA1 GLN 226 HG3 -0.01 0.06 0.20 -0.04 2.39 2.60 2aepA1 GLN 226 HE21 -0.02 0.10 -0.03 -0.04 6.97 6.98 2aepA1 GLN 226 HE22 -0.04 0.09 -0.14 -0.04 7.69 7.57 2aepA1 GLU 227 H -0.05 0.29 0.13 -0.55 8.60 8.42 2aepA1 GLU 227 HA -0.02 0.02 0.35 -0.75 4.29 3.88 2aepA1 GLU 227 HB2 0.23 0.11 0.36 -0.04 2.09 2.76 2aepA1 GLU 227 HB3 0.26 0.00 0.21 -0.04 1.99 2.42 2aepA1 GLU 227 HG2 0.16 0.12 -0.28 -0.04 2.34 2.30 2aepA1 GLU 227 HG3 0.36 -0.04 0.06 -0.04 2.34 2.68 2aepA1 SER 228 H -0.34 0.15 -0.01 -0.55 8.46 7.71 2aepA1 SER 228 HA -0.65 0.02 0.36 -0.75 4.49 3.47 2aepA1 SER 228 HB2 0.18 -0.05 0.30 -0.04 3.95 4.35 2aepA1 SER 228 HB3 0.24 0.16 0.06 -0.04 3.93 4.34 2aepA1 GLU 229 H 0.02 0.24 0.29 -0.55 8.60 8.60 2aepA1 GLU 229 HA -0.10 -0.02 0.48 -0.75 4.29 3.90 2aepA1 GLU 229 HB2 0.16 0.06 0.35 -0.04 2.09 2.61 2aepA1 GLU 229 HB3 0.19 -0.00 0.31 -0.04 1.99 2.45 2aepA1 GLU 229 HG2 0.17 0.12 0.36 -0.04 2.34 2.95 2aepA1 GLU 229 HG3 0.07 0.08 -0.01 -0.04 2.34 2.44 2aepA1 CYS 230 H 0.03 0.19 0.05 -0.55 8.50 8.22 2aepA1 CYS 230 HA -0.01 0.16 0.73 -0.75 4.58 4.70 2aepA1 CYS 230 HB2 0.02 0.11 0.03 -0.04 2.97 3.09 2aepA1 CYS 230 HB3 0.01 -0.05 0.01 -0.04 2.97 2.90 2aepA1 VAL 231 H 0.01 0.40 0.20 -0.55 8.24 8.30 2aepA1 VAL 231 HA 0.02 0.18 0.91 -0.75 4.13 4.48 2aepA1 VAL 231 HB -0.07 -0.03 -0.07 -0.04 2.12 1.91 2aepA1 VAL 231 HG13 -0.27 0.00 -0.21 -0.04 0.97 0.45 2aepA1 VAL 231 HG23 -0.10 0.00 -0.46 -0.04 0.95 0.35 2aepA1 CYS 232 H 0.26 0.24 0.08 -0.55 8.50 8.54 2aepA1 CYS 232 HA 0.10 0.37 1.03 -0.75 4.58 5.33 2aepA1 CYS 232 HB2 0.23 0.03 -0.00 -0.04 2.97 3.19 2aepA1 CYS 232 HB3 0.09 -0.04 -0.26 -0.04 2.97 2.71 2aepA1 ILE 233 H 0.11 0.66 0.18 -0.55 8.25 8.65 2aepA1 ILE 233 HA 0.28 0.20 0.74 -0.75 4.18 4.65 2aepA1 ILE 233 HB 0.11 0.00 0.12 -0.04 1.89 2.08 2aepA1 ILE 233 HG12 0.45 0.09 -0.12 -0.04 1.49 1.87 2aepA1 ILE 233 HG13 0.20 -0.12 -0.57 -0.04 1.21 0.69 2aepA1 ILE 233 HG23 0.20 0.02 -0.04 -0.04 0.93 1.08 2aepA1 ILE 233 HD13 0.08 -0.00 -0.22 -0.04 0.88 0.70 2aepA1 ASN 234 H 0.09 0.65 0.22 -0.55 8.53 8.94 2aepA1 ASN 234 HA 0.04 0.04 0.29 -0.75 4.76 4.36 2aepA1 ASN 234 HB2 0.01 0.15 -0.22 -0.04 2.88 2.77 2aepA1 ASN 234 HB3 -0.01 0.00 0.22 -0.04 2.79 2.96 2aepA1 ASN 234 HD21 0.13 -0.01 -0.01 -0.04 7.03 7.09 2aepA1 ASN 234 HD22 0.05 0.03 -0.03 -0.04 7.74 7.74 2aepA1 GLY 235 H -0.23 0.12 -0.27 -0.55 8.43 7.49 2aepA1 GLY 235 HA2 -0.96 -0.07 0.29 -0.51 4.01 2.76 2aepA1 GLY 235 HA3 -1.25 0.16 0.54 -0.51 4.01 2.95 2aepA1 THR 236 H -0.10 0.46 -0.38 -0.55 8.28 7.71 2aepA1 THR 236 HA -0.04 0.19 0.78 -0.75 4.39 4.57 2aepA1 THR 236 HB 0.05 0.05 0.16 -0.04 4.32 4.54 2aepA1 THR 236 HG23 0.22 0.01 -0.18 -0.04 1.22 1.22 2aepA1 CYS 237 H 0.00 0.82 0.34 -0.55 8.50 9.11 2aepA1 CYS 237 HA 0.05 0.25 0.87 -0.75 4.58 5.01 2aepA1 CYS 237 HB2 0.03 -0.03 -0.02 -0.04 2.97 2.92 2aepA1 CYS 237 HB3 0.06 -0.01 -0.19 -0.04 2.97 2.79 2aepA1 THR 238 H 0.00 0.59 0.34 -0.55 8.28 8.67 2aepA1 THR 238 HA -0.20 0.48 1.15 -0.75 4.39 5.08 2aepA1 THR 238 HB -0.05 -0.00 -0.22 -0.04 4.32 4.01 2aepA1 THR 238 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.05 2aepA1 VAL 239 H -0.17 0.56 0.25 -0.55 8.24 8.33 2aepA1 VAL 239 HA -0.03 0.09 0.74 -0.75 4.13 4.18 2aepA1 VAL 239 HB 0.04 -0.01 -0.32 -0.04 2.12 1.79 2aepA1 VAL 239 HG13 0.12 0.01 -0.16 -0.04 0.97 0.91 2aepA1 VAL 239 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 2aepA1 VAL 240 H -0.01 0.17 0.12 -0.55 8.24 7.97 2aepA1 VAL 240 HA -0.00 0.24 0.80 -0.75 4.13 4.41 2aepA1 VAL 240 HB 0.00 -0.07 0.05 -0.04 2.12 2.07 2aepA1 VAL 240 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 2aepA1 VAL 240 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.69 2aepA1 MET 241 H 0.11 0.83 0.40 -0.55 8.47 9.27 2aepA1 MET 241 HA 0.10 0.17 0.88 -0.75 4.52 4.92 2aepA1 MET 241 HB2 0.47 -0.01 0.06 -0.04 2.15 2.62 2aepA1 MET 241 HB3 0.20 0.05 0.09 -0.04 2.03 2.32 2aepA1 MET 241 HG2 0.11 0.01 -0.22 -0.04 2.63 2.49 2aepA1 MET 241 HG3 0.18 -0.00 -0.36 -0.04 2.56 2.34 2aepA1 MET 241 HE3 -0.02 0.02 -0.25 -0.04 2.10 1.82 2aepA1 THR 242 H 0.08 0.60 0.30 -0.55 8.28 8.71 2aepA1 THR 242 HA 0.20 0.16 0.76 -0.75 4.39 4.76 2aepA1 THR 242 HB 0.03 -0.03 0.05 -0.04 4.32 4.32 2aepA1 THR 242 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 2aepA1 ASP 243 H 0.17 0.51 0.07 -0.55 8.40 8.60 2aepA1 ASP 243 HA -0.14 0.26 0.29 -0.75 4.63 4.28 2aepA1 ASP 243 HB2 -0.95 0.04 -0.09 -0.04 2.71 1.67 2aepA1 ASP 243 HB3 -0.62 0.06 0.16 -0.04 2.70 2.25 2aepA1 GLY 244 H -0.02 0.81 0.14 -0.55 8.43 8.81 2aepA1 GLY 244 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 2aepA1 GLY 244 HA3 0.04 0.01 0.75 -0.51 4.01 4.30 2aepA1 SER 245 H -0.03 0.19 0.13 -0.55 8.46 8.21 2aepA1 SER 245 HA -0.04 0.04 0.36 -0.75 4.49 4.10 2aepA1 SER 245 HB2 -0.11 0.06 0.06 -0.04 3.95 3.92 2aepA1 SER 245 HB3 -0.18 0.16 -0.10 -0.04 3.93 3.76 2aepA1 ALA 246 H -0.03 0.13 0.15 -0.55 8.40 8.10 2aepA1 ALA 246 HA 0.20 0.19 0.70 -0.75 4.34 4.67 2aepA1 ALA 246 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2aepA1 SER 247 H -0.24 -0.01 -0.31 -0.55 8.46 7.35 2aepA1 SER 247 HA -0.28 0.26 0.73 -0.75 4.49 4.44 2aepA1 SER 247 HB2 -0.11 0.03 0.16 -0.04 3.95 3.98 2aepA1 SER 247 HB3 -0.14 0.05 -0.16 -0.04 3.93 3.63 2aepA1 GLY 248 H -0.70 0.41 -0.15 -0.55 8.43 7.45 2aepA1 GLY 248 HA2 -2.54 0.08 0.42 -0.51 4.01 1.47 2aepA1 GLY 248 HA3 -0.79 0.05 0.25 -0.51 4.01 3.00 2aepA1 ARG 249 H -0.82 0.08 0.12 -0.55 8.46 7.29 2aepA1 ARG 249 HA -0.02 0.13 0.52 -0.75 4.34 4.22 2aepA1 ARG 249 HB2 -0.10 -0.06 0.15 -0.04 1.90 1.85 2aepA1 ARG 249 HB3 0.02 0.09 0.07 -0.04 1.80 1.95 2aepA1 ARG 249 HG2 0.28 0.09 0.12 -0.04 1.67 2.11 2aepA1 ARG 249 HG3 0.05 -0.06 0.11 -0.04 1.67 1.74 2aepA1 ARG 249 HD2 0.10 0.04 0.05 -0.04 3.22 3.37 2aepA1 ARG 249 HD3 0.20 0.03 0.05 -0.04 3.22 3.45 2aepA1 ALA 250 H 0.10 0.23 0.28 -0.55 8.40 8.46 2aepA1 ALA 250 HA 0.04 0.07 0.78 -0.75 4.34 4.48 2aepA1 ALA 250 HB3 0.06 0.06 -0.12 -0.04 1.41 1.37 2aepA1 ASP 251 H 0.15 0.64 0.24 -0.55 8.40 8.87 2aepA1 ASP 251 HA 0.12 0.15 0.91 -0.75 4.63 5.06 2aepA1 ASP 251 HB2 0.46 0.06 0.28 -0.04 2.71 3.47 2aepA1 ASP 251 HB3 0.25 0.00 0.05 -0.04 2.70 2.97 2aepA1 THR 252 H 0.09 0.23 0.12 -0.55 8.28 8.18 2aepA1 THR 252 HA 0.21 0.26 1.00 -0.75 4.39 5.11 2aepA1 THR 252 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 2aepA1 THR 252 HG23 0.04 0.01 -0.15 -0.04 1.22 1.07 2aepA1 LYS 253 H 0.18 0.75 0.41 -0.55 8.42 9.20 2aepA1 LYS 253 HA -0.05 0.21 0.91 -0.75 4.32 4.63 2aepA1 LYS 253 HB2 -0.21 -0.07 -0.08 -0.04 1.87 1.47 2aepA1 LYS 253 HB3 -0.28 0.04 -0.16 -0.04 1.79 1.35 2aepA1 LYS 253 HG2 -0.32 0.08 -0.22 -0.04 1.46 0.95 2aepA1 LYS 253 HG3 -0.38 -0.03 -0.58 -0.04 1.46 0.43 2aepA1 LYS 253 HD2 -2.09 -0.05 -0.16 -0.04 1.69 -0.65 2aepA1 LYS 253 HD3 -0.71 0.03 -0.19 -0.04 1.68 0.76 2aepA1 LYS 253 HE2 -2.33 -0.06 -0.12 -0.04 2.99 0.44 2aepA1 LYS 253 HE3 -1.00 0.00 -0.09 -0.04 2.99 1.86 2aepA1 ILE 254 H -0.04 0.81 0.26 -0.55 8.25 8.73 2aepA1 ILE 254 HA -0.10 0.18 0.86 -0.75 4.18 4.37 2aepA1 ILE 254 HB -0.02 0.06 0.09 -0.04 1.89 1.98 2aepA1 ILE 254 HG12 -0.04 -0.00 -0.21 -0.04 1.49 1.20 2aepA1 ILE 254 HG13 -0.05 -0.04 -0.25 -0.04 1.21 0.84 2aepA1 ILE 254 HG23 -0.46 -0.01 -0.27 -0.04 0.93 0.15 2aepA1 ILE 254 HD13 0.01 -0.02 -0.28 -0.04 0.88 0.55 2aepA1 LEU 255 H -0.15 0.67 0.35 -0.55 8.37 8.69 2aepA1 LEU 255 HA -0.07 0.22 0.94 -0.75 4.35 4.68 2aepA1 LEU 255 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 2aepA1 LEU 255 HB3 -0.09 -0.00 -0.09 -0.04 1.64 1.42 2aepA1 LEU 255 HG -0.05 0.05 -0.06 -0.04 1.64 1.53 2aepA1 LEU 255 HD13 0.07 -0.03 -0.33 -0.04 0.93 0.60 2aepA1 LEU 255 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.84 2aepA1 PHE 256 H 0.12 0.68 0.36 -0.55 8.34 8.95 2aepA1 PHE 256 HA -0.00 0.34 0.97 -0.75 4.62 5.17 2aepA1 PHE 256 HB2 -0.12 -0.10 0.15 -0.04 3.15 3.03 2aepA1 PHE 256 HB3 0.05 0.03 -0.04 -0.04 3.06 3.06 2aepA1 PHE 256 HD2 0.03 0.06 -0.22 -0.04 7.28 7.11 2aepA1 PHE 256 HE2 0.08 -0.01 -0.24 -0.04 7.38 7.17 2aepA1 PHE 256 HZ 0.09 0.05 -0.21 -0.04 7.32 7.21 2aepA1 ILE 257 H 0.05 0.63 0.27 -0.55 8.25 8.65 2aepA1 ILE 257 HA -0.08 0.31 0.78 -0.75 4.18 4.44 2aepA1 ILE 257 HB 0.00 -0.03 -0.09 -0.04 1.89 1.73 2aepA1 ILE 257 HG12 -0.34 0.03 -0.39 -0.04 1.49 0.75 2aepA1 ILE 257 HG13 -0.11 -0.10 -0.80 -0.04 1.21 0.17 2aepA1 ILE 257 HG23 -0.06 -0.05 -0.57 -0.04 0.93 0.21 2aepA1 ILE 257 HD13 0.12 0.01 -0.30 -0.04 0.88 0.66 2aepA1 GLU 258 H -0.09 0.77 0.24 -0.55 8.60 8.97 2aepA1 GLU 258 HA -0.15 0.32 1.14 -0.75 4.29 4.84 2aepA1 GLU 258 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 2aepA1 GLU 258 HB3 -0.09 0.02 -0.01 -0.04 1.99 1.87 2aepA1 GLU 258 HG2 -0.09 0.17 -0.08 -0.04 2.34 2.30 2aepA1 GLU 258 HG3 -0.02 -0.13 -0.30 -0.04 2.34 1.85 2aepA1 GLU 259 H -0.38 0.24 0.12 -0.55 8.60 8.03 2aepA1 GLU 259 HA -2.02 -0.01 0.24 -0.75 4.29 1.75 2aepA1 GLU 259 HB2 -0.16 0.14 0.07 -0.04 2.09 2.10 2aepA1 GLU 259 HB3 -0.21 0.02 0.16 -0.04 1.99 1.93 2aepA1 GLU 259 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 2aepA1 GLU 259 HG3 -0.06 -0.00 -0.10 -0.04 2.34 2.14 2aepA1 GLY 260 H -0.28 0.04 -0.60 -0.55 8.43 7.04 2aepA1 GLY 260 HA2 0.08 -0.05 0.03 -0.51 4.01 3.55 2aepA1 GLY 260 HA3 0.07 0.18 0.40 -0.51 4.01 4.14 2aepA1 LYS 261 H -0.13 0.56 -0.48 -0.55 8.42 7.82 2aepA1 LYS 261 HA -0.09 0.13 0.59 -0.75 4.32 4.18 2aepA1 LYS 261 HB2 -0.05 0.04 -0.03 -0.04 1.87 1.79 2aepA1 LYS 261 HB3 -0.07 0.02 0.07 -0.04 1.79 1.77 2aepA1 LYS 261 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.30 2aepA1 LYS 261 HG3 -0.07 0.15 -0.17 -0.04 1.46 1.33 2aepA1 LYS 261 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 2aepA1 LYS 261 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 2aepA1 LYS 261 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.98 2aepA1 LYS 261 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 2aepA1 ILE 262 H -0.21 0.15 0.11 -0.55 8.25 7.75 2aepA1 ILE 262 HA -0.20 0.11 0.57 -0.75 4.18 3.90 2aepA1 ILE 262 HB -0.21 0.00 0.14 -0.04 1.89 1.78 2aepA1 ILE 262 HG12 -0.69 -0.01 -0.14 -0.04 1.49 0.62 2aepA1 ILE 262 HG13 -0.76 -0.00 -0.08 -0.04 1.21 0.33 2aepA1 ILE 262 HG23 -0.16 -0.00 -0.16 -0.04 0.93 0.57 2aepA1 ILE 262 HD13 -0.44 0.00 -0.13 -0.04 0.88 0.26 2aepA1 VAL 263 H -0.05 0.60 0.45 -0.55 8.24 8.69 2aepA1 VAL 263 HA -0.07 0.21 0.99 -0.75 4.13 4.50 2aepA1 VAL 263 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 2aepA1 VAL 263 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.81 2aepA1 VAL 263 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2aepA1 HIS 264 H -0.02 0.31 0.28 -0.55 8.41 8.44 2aepA1 HIS 264 HA -0.25 0.13 0.53 -0.75 4.63 4.29 2aepA1 HIS 264 HB2 -0.99 0.04 -0.26 -0.04 3.26 2.01 2aepA1 HIS 264 HB3 -0.88 -0.06 -0.07 -0.04 3.20 2.15 2aepA1 HIS 264 HD2 -0.35 0.02 0.02 -0.04 6.97 6.62 2aepA1 HIS 264 HE1 -0.06 0.03 -0.08 -0.04 7.75 7.59 2aepA1 ILE 265 H -0.57 0.26 0.12 -0.55 8.25 7.51 2aepA1 ILE 265 HA 0.05 0.25 0.82 -0.75 4.18 4.54 2aepA1 ILE 265 HB -0.23 -0.01 0.07 -0.04 1.89 1.68 2aepA1 ILE 265 HG12 -0.11 0.03 -0.08 -0.04 1.49 1.29 2aepA1 ILE 265 HG13 -0.16 -0.08 -0.47 -0.04 1.21 0.46 2aepA1 ILE 265 HG23 -0.25 0.00 -0.22 -0.04 0.93 0.43 2aepA1 ILE 265 HD13 -0.15 -0.00 -0.10 -0.04 0.88 0.58 2aepA1 SER 266 H 0.15 0.63 0.27 -0.55 8.46 8.96 2aepA1 SER 266 HA 0.07 0.18 0.98 -0.75 4.49 4.96 2aepA1 SER 266 HB2 0.30 -0.11 0.12 -0.04 3.95 4.22 2aepA1 SER 266 HB3 0.16 0.08 0.07 -0.04 3.93 4.20 2aepA1 PRO 267 HA -0.07 0.10 0.66 -0.51 4.44 4.62 2aepA1 PRO 267 HB2 -0.02 0.21 0.07 -0.04 2.28 2.51 2aepA1 PRO 267 HB3 -0.07 -0.04 0.13 -0.04 2.02 2.00 2aepA1 PRO 267 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2aepA1 PRO 267 HG3 -0.03 0.00 0.09 -0.04 2.03 2.04 2aepA1 PRO 267 HD2 0.02 0.09 0.27 -0.04 3.68 4.02 2aepA1 PRO 267 HD3 -0.06 0.14 0.15 -0.04 3.65 3.84 2aepA1 LEU 268 H 0.00 0.49 0.25 -0.55 8.37 8.56 2aepA1 LEU 268 HA 0.02 0.00 0.44 -0.75 4.35 4.05 2aepA1 LEU 268 HB2 0.02 -0.07 -0.01 -0.04 1.64 1.54 2aepA1 LEU 268 HB3 0.03 -0.01 0.08 -0.04 1.64 1.70 2aepA1 LEU 268 HG 0.02 0.07 -0.39 -0.04 1.64 1.30 2aepA1 LEU 268 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 2aepA1 LEU 268 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 2aepA1 SER 269 H 0.02 0.22 0.10 -0.55 8.46 8.25 2aepA1 SER 269 HA 0.03 0.14 0.56 -0.75 4.49 4.46 2aepA1 SER 269 HB2 0.02 0.11 -0.19 -0.04 3.95 3.86 2aepA1 SER 269 HB3 0.03 0.09 0.02 -0.04 3.93 4.02 2aepA1 GLY 270 H 0.02 0.16 0.17 -0.55 8.43 8.24 2aepA1 GLY 270 HA2 0.02 0.04 0.38 -0.51 4.01 3.93 2aepA1 GLY 270 HA3 0.01 -0.02 0.90 -0.51 4.01 4.40 2aepA1 SER 271 H 0.02 0.49 0.20 -0.55 8.46 8.62 2aepA1 SER 271 HA 0.06 0.16 0.59 -0.75 4.49 4.55 2aepA1 SER 271 HB2 0.09 0.06 0.21 -0.04 3.95 4.26 2aepA1 SER 271 HB3 0.05 -0.09 0.11 -0.04 3.93 3.96 2aepA1 ALA 272 H -0.02 0.02 -0.35 -0.55 8.40 7.50 2aepA1 ALA 272 HA -0.15 0.03 0.51 -0.75 4.34 3.98 2aepA1 ALA 272 HB3 -0.18 0.03 -0.03 -0.04 1.41 1.19 2aepA1 GLN 273 H 0.32 0.07 0.12 -0.55 8.47 8.44 2aepA1 GLN 273 HA 0.21 0.25 0.59 -0.75 4.36 4.65 2aepA1 GLN 273 HB2 0.14 -0.06 0.07 -0.04 2.15 2.26 2aepA1 GLN 273 HB3 0.20 -0.06 -0.03 -0.04 2.02 2.10 2aepA1 GLN 273 HG2 0.14 0.01 -0.04 -0.04 2.40 2.47 2aepA1 GLN 273 HG3 0.11 0.22 -0.07 -0.04 2.39 2.61 2aepA1 GLN 273 HE21 -0.12 -0.02 0.01 -0.04 6.97 6.81 2aepA1 GLN 273 HE22 -0.02 0.10 0.05 -0.04 7.69 7.78 2aepA1 HIS 274 H 0.26 0.17 -0.06 -0.55 8.41 8.24 2aepA1 HIS 274 HA 0.19 0.12 0.32 -0.75 4.63 4.51 2aepA1 HIS 274 HB2 0.55 0.05 -0.16 -0.04 3.26 3.66 2aepA1 HIS 274 HB3 0.26 -0.18 0.09 -0.04 3.20 3.33 2aepA1 HIS 274 HD2 0.06 0.11 0.01 -0.04 6.97 7.10 2aepA1 HIS 274 HE1 0.06 0.04 -0.10 -0.04 7.75 7.71 2aepA1 VAL 275 H -0.28 0.24 -0.02 -0.55 8.24 7.63 2aepA1 VAL 275 HA -0.03 0.23 0.85 -0.75 4.13 4.42 2aepA1 VAL 275 HB -0.04 -0.03 -0.05 -0.04 2.12 1.97 2aepA1 VAL 275 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.57 2aepA1 VAL 275 HG23 -0.04 -0.01 -0.38 -0.04 0.95 0.48 2aepA1 GLU 276 H -0.01 0.65 0.23 -0.55 8.60 8.93 2aepA1 GLU 276 HA -0.02 0.13 0.73 -0.75 4.29 4.38 2aepA1 GLU 276 HB2 0.05 0.03 -0.09 -0.04 2.09 2.04 2aepA1 GLU 276 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 2aepA1 GLU 276 HG2 -0.14 -0.13 -0.51 -0.04 2.34 1.51 2aepA1 GLU 276 HG3 0.18 -0.01 -0.20 -0.04 2.34 2.27 2aepA1 GLU 277 H 0.03 0.17 -0.02 -0.55 8.60 8.23 2aepA1 GLU 277 HA 0.03 0.12 0.37 -0.75 4.29 4.05 2aepA1 GLU 277 HB2 -0.05 -0.03 -0.16 -0.04 2.09 1.81 2aepA1 GLU 277 HB3 -0.05 0.13 0.20 -0.04 1.99 2.23 2aepA1 GLU 277 HG2 0.08 0.15 0.06 -0.04 2.34 2.59 2aepA1 GLU 277 HG3 0.05 -0.14 -0.04 -0.04 2.34 2.17 2aepA1 CYS 278 H 0.02 -0.07 -0.18 -0.55 8.50 7.72 2aepA1 CYS 278 HA 0.05 0.16 0.39 -0.75 4.58 4.42 2aepA1 CYS 278 HB2 0.01 -0.09 0.00 -0.04 2.97 2.85 2aepA1 CYS 278 HB3 0.02 -0.01 -0.19 -0.04 2.97 2.76 2aepA1 SER 279 H 0.12 0.78 0.46 -0.55 8.46 9.27 2aepA1 SER 279 HA 0.13 0.08 0.92 -0.75 4.49 4.86 2aepA1 SER 279 HB2 0.27 0.08 0.60 -0.04 3.95 4.86 2aepA1 SER 279 HB3 0.26 -0.28 0.33 -0.04 3.93 4.20 2aepA1 CYS 280 H 0.08 0.29 0.09 -0.55 8.50 8.41 2aepA1 CYS 280 HA 0.03 0.25 0.99 -0.75 4.58 5.09 2aepA1 CYS 280 HB2 -0.01 0.11 -0.04 -0.04 2.97 2.99 2aepA1 CYS 280 HB3 -0.06 -0.05 -0.13 -0.04 2.97 2.69 2aepA1 TYR 281 H -0.24 0.52 0.33 -0.55 8.29 8.35 2aepA1 TYR 281 HA -0.20 0.12 0.71 -0.75 4.56 4.43 2aepA1 TYR 281 HB2 -0.22 0.04 0.02 -0.04 3.06 2.87 2aepA1 TYR 281 HB3 -0.11 0.04 -0.26 -0.04 2.98 2.61 2aepA1 TYR 281 HD2 -0.03 0.15 -0.21 -0.04 7.15 7.02 2aepA1 TYR 281 HE2 0.07 0.08 0.05 -0.04 6.85 7.00 2aepA1 PRO 282 HA -0.18 0.12 0.64 -0.51 4.44 4.51 2aepA1 PRO 282 HB2 -0.24 0.07 0.07 -0.04 2.28 2.14 2aepA1 PRO 282 HB3 -0.82 0.01 0.05 -0.04 2.02 1.22 2aepA1 PRO 282 HG2 -0.55 0.04 0.14 -0.04 2.03 1.62 2aepA1 PRO 282 HG3 -2.37 0.01 0.09 -0.04 2.03 -0.28 2aepA1 PRO 282 HD2 -0.33 0.10 0.23 -0.04 3.68 3.64 2aepA1 PRO 282 HD3 -0.58 0.13 0.17 -0.04 3.65 3.33 2aepA1 ARG 283 H -0.06 0.59 0.17 -0.55 8.46 8.60 2aepA1 ARG 283 HA 0.09 0.11 0.50 -0.75 4.34 4.30 2aepA1 ARG 283 HB2 -0.02 0.04 -0.05 -0.04 1.90 1.83 2aepA1 ARG 283 HB3 -0.08 -0.08 0.03 -0.04 1.80 1.64 2aepA1 ARG 283 HG2 0.04 0.02 -0.03 -0.04 1.67 1.66 2aepA1 ARG 283 HG3 0.09 0.02 0.06 -0.04 1.67 1.81 2aepA1 ARG 283 HD2 0.11 0.00 0.01 -0.04 3.22 3.29 2aepA1 ARG 283 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2aepA1 TYR 284 H 0.23 0.20 -0.04 -0.55 8.29 8.12 2aepA1 TYR 284 HA 0.05 -0.01 0.24 -0.75 4.56 4.08 2aepA1 TYR 284 HB2 0.12 0.24 0.08 -0.04 3.06 3.46 2aepA1 TYR 284 HB3 0.07 -0.03 0.08 -0.04 2.98 3.06 2aepA1 TYR 284 HD2 0.08 0.11 -0.13 -0.04 7.15 7.17 2aepA1 TYR 284 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.82 2aepA1 PRO 285 HA -1.60 0.07 0.35 -0.51 4.44 2.75 2aepA1 PRO 285 HB2 -0.44 -0.03 0.10 -0.04 2.28 1.86 2aepA1 PRO 285 HB3 -0.70 0.03 0.09 -0.04 2.02 1.40 2aepA1 PRO 285 HG2 -0.17 -0.02 -0.02 -0.04 2.03 1.78 2aepA1 PRO 285 HG3 -0.14 0.01 0.06 -0.04 2.03 1.92 2aepA1 PRO 285 HD2 -0.07 0.10 0.10 -0.04 3.68 3.77 2aepA1 PRO 285 HD3 -0.05 0.10 0.42 -0.04 3.65 4.07 2aepA1 GLY 286 H -0.11 0.51 0.05 -0.55 8.43 8.33 2aepA1 GLY 286 HA2 -0.08 0.06 0.98 -0.51 4.01 4.47 2aepA1 GLY 286 HA3 -0.07 0.06 0.40 -0.51 4.01 3.90 2aepA1 VAL 287 H -0.05 0.60 0.34 -0.55 8.24 8.58 2aepA1 VAL 287 HA -0.15 0.18 0.92 -0.75 4.13 4.33 2aepA1 VAL 287 HB -0.05 -0.04 0.01 -0.04 2.12 2.00 2aepA1 VAL 287 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.58 2aepA1 VAL 287 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.55 2aepA1 ARG 288 H -0.43 0.62 0.34 -0.55 8.46 8.43 2aepA1 ARG 288 HA -0.14 0.17 1.00 -0.75 4.34 4.61 2aepA1 ARG 288 HB2 -0.25 -0.02 -0.00 -0.04 1.90 1.59 2aepA1 ARG 288 HB3 -1.11 0.03 0.12 -0.04 1.80 0.80 2aepA1 ARG 288 HG2 -0.12 0.04 -0.22 -0.04 1.67 1.32 2aepA1 ARG 288 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 2aepA1 ARG 288 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2aepA1 ARG 288 HD3 0.33 -0.01 -0.06 -0.04 3.22 3.43 2aepA1 CYS 289 H -0.04 0.53 0.34 -0.55 8.50 8.79 2aepA1 CYS 289 HA 0.03 0.30 0.93 -0.75 4.58 5.09 2aepA1 CYS 289 HB2 -0.00 -0.04 0.04 -0.04 2.97 2.92 2aepA1 CYS 289 HB3 0.02 -0.03 -0.22 -0.04 2.97 2.70 2aepA1 VAL 290 H 0.17 0.74 0.39 -0.55 8.24 9.00 2aepA1 VAL 290 HA 0.11 0.29 1.09 -0.75 4.13 4.87 2aepA1 VAL 290 HB 0.30 -0.05 0.32 -0.04 2.12 2.65 2aepA1 VAL 290 HG13 0.12 0.03 -0.12 -0.04 0.97 0.95 2aepA1 VAL 290 HG23 0.43 -0.03 -0.13 -0.04 0.95 1.18 2aepA1 CYS 291 H 0.03 0.59 0.20 -0.55 8.50 8.77 2aepA1 CYS 291 HA 0.05 0.32 0.93 -0.75 4.58 5.12 2aepA1 CYS 291 HB2 -0.01 -0.02 -0.02 -0.04 2.97 2.87 2aepA1 CYS 291 HB3 0.01 0.16 -0.03 -0.04 2.97 3.07 2aepA1 ARG 292 H 0.02 0.49 0.21 -0.55 8.46 8.63 2aepA1 ARG 292 HA 0.05 0.18 0.79 -0.75 4.34 4.60 2aepA1 ARG 292 HB2 -0.00 0.10 -0.10 -0.04 1.90 1.86 2aepA1 ARG 292 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 2aepA1 ARG 292 HG2 0.10 -0.04 -0.55 -0.04 1.67 1.14 2aepA1 ARG 292 HG3 0.05 0.04 -0.16 -0.04 1.67 1.56 2aepA1 ARG 292 HD2 -0.04 -0.09 -0.49 -0.04 3.22 2.55 2aepA1 ARG 292 HD3 0.03 -0.06 -0.25 -0.04 3.22 2.89 2aepA1 ASP 293 H 0.12 0.36 0.10 -0.55 8.40 8.43 2aepA1 ASP 293 HA 0.28 0.09 0.68 -0.75 4.63 4.93 2aepA1 ASP 293 HB2 0.25 0.04 0.13 -0.04 2.71 3.09 2aepA1 ASP 293 HB3 0.20 0.25 0.25 -0.04 2.70 3.36 2aepA1 ASN 294 H 0.71 0.07 -0.07 -0.55 8.53 8.69 2aepA1 ASN 294 HA 0.12 0.57 0.51 -0.75 4.76 5.20 2aepA1 ASN 294 HB2 0.30 -0.08 -0.12 -0.04 2.88 2.93 2aepA1 ASN 294 HB3 0.07 0.22 -0.01 -0.04 2.79 3.03 2aepA1 ASN 294 HD21 0.10 -0.07 0.06 -0.04 7.03 7.08 2aepA1 ASN 294 HD22 0.02 0.22 0.13 -0.04 7.74 8.07 2aepA1 TRP 295 H 0.19 -0.14 -0.36 -0.55 7.97 7.12 2aepA1 TRP 295 HA -0.22 0.20 0.73 -0.75 4.62 4.58 2aepA1 TRP 295 HB2 -0.61 0.04 -0.27 -0.04 3.23 2.35 2aepA1 TRP 295 HB3 -0.15 -0.14 -0.03 -0.04 3.23 2.87 2aepA1 TRP 295 HD1 -0.12 0.03 -0.16 -0.04 7.22 6.94 2aepA1 TRP 295 HE1 -0.05 0.01 -0.08 -0.04 10.20 10.04 2aepA1 TRP 295 HE3 0.06 0.06 -0.28 -0.04 7.59 7.40 2aepA1 TRP 295 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 2aepA1 TRP 295 HZ3 0.07 0.14 -0.04 -0.04 7.13 7.26 2aepA1 TRP 295 HH2 0.02 0.02 -0.00 -0.04 7.19 7.19 2aepA1 LYS 296 H -0.07 -0.01 -0.00 -0.55 8.42 7.78 2aepA1 LYS 296 HA -0.24 0.25 0.73 -0.75 4.32 4.31 2aepA1 LYS 296 HB2 -0.70 -0.01 -0.02 -0.04 1.87 1.10 2aepA1 LYS 296 HB3 -0.43 -0.03 0.01 -0.04 1.79 1.30 2aepA1 LYS 296 HG2 -0.51 0.05 -0.12 -0.04 1.46 0.84 2aepA1 LYS 296 HG3 -1.68 -0.03 -0.40 -0.04 1.46 -0.69 2aepA1 LYS 296 HD2 -0.53 0.02 -0.05 -0.04 1.69 1.09 2aepA1 LYS 296 HD3 -0.88 0.02 -0.08 -0.04 1.68 0.70 2aepA1 LYS 296 HE2 -2.78 -0.01 -0.09 -0.04 2.99 0.07 2aepA1 LYS 296 HE3 -0.90 -0.03 -0.06 -0.04 2.99 1.96 2aepA1 GLY 297 H 0.01 0.18 -0.06 -0.55 8.43 8.01 2aepA1 GLY 297 HA2 -0.12 -0.17 0.83 -0.51 4.01 4.04 2aepA1 GLY 297 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 2aepA1 SER 298 H -0.06 -0.10 0.25 -0.55 8.46 8.00 2aepA1 SER 298 HA 0.01 0.34 0.81 -0.75 4.49 4.89 2aepA1 SER 298 HB2 -0.02 -0.00 0.21 -0.04 3.95 4.09 2aepA1 SER 298 HB3 -0.02 0.35 0.02 -0.04 3.93 4.23 2aepA1 ASN 299 H -0.05 -0.19 0.19 -0.55 8.53 7.94 2aepA1 ASN 299 HA -0.00 0.11 0.90 -0.75 4.76 5.01 2aepA1 ASN 299 HB2 0.05 0.08 -0.01 -0.04 2.88 2.97 2aepA1 ASN 299 HB3 -0.05 0.17 0.12 -0.04 2.79 2.99 2aepA1 ASN 299 HD21 -0.44 0.41 0.10 -0.04 7.03 7.05 2aepA1 ASN 299 HD22 -0.13 -0.01 -0.03 -0.04 7.74 7.53 2aepA1 ARG 300 H 0.04 0.12 0.13 -0.55 8.46 8.20 2aepA1 ARG 300 HA 0.08 0.20 0.54 -0.75 4.34 4.41 2aepA1 ARG 300 HB2 0.01 -0.12 0.11 -0.04 1.90 1.86 2aepA1 ARG 300 HB3 0.02 0.14 0.04 -0.04 1.80 1.96 2aepA1 ARG 300 HG2 0.01 0.10 -0.04 -0.04 1.67 1.70 2aepA1 ARG 300 HG3 -0.02 -0.20 -0.02 -0.04 1.67 1.38 2aepA1 ARG 300 HD2 -0.07 -0.08 -0.11 -0.04 3.22 2.93 2aepA1 ARG 300 HD3 0.00 0.17 -0.15 -0.04 3.22 3.21 2aepA1 PRO 301 HA -0.67 0.25 0.79 -0.51 4.44 4.30 2aepA1 PRO 301 HB2 -0.18 -0.04 -0.07 -0.04 2.28 1.94 2aepA1 PRO 301 HB3 -0.54 -0.01 0.09 -0.04 2.02 1.51 2aepA1 PRO 301 HG2 -0.04 0.01 -0.13 -0.04 2.03 1.83 2aepA1 PRO 301 HG3 -0.08 0.05 0.04 -0.04 2.03 1.99 2aepA1 PRO 301 HD2 0.01 0.17 -0.24 -0.04 3.68 3.58 2aepA1 PRO 301 HD3 0.13 0.26 0.17 -0.04 3.65 4.16 2aepA1 ILE 302 H -0.24 0.52 0.16 -0.55 8.25 8.14 2aepA1 ILE 302 HA 0.03 0.42 0.84 -0.75 4.18 4.72 2aepA1 ILE 302 HB -0.08 -0.14 -0.10 -0.04 1.89 1.53 2aepA1 ILE 302 HG12 0.13 0.06 -0.06 -0.04 1.49 1.58 2aepA1 ILE 302 HG13 -0.12 -0.02 -0.30 -0.04 1.21 0.72 2aepA1 ILE 302 HG23 0.14 0.00 -0.23 -0.04 0.93 0.80 2aepA1 ILE 302 HD13 -0.56 -0.01 -0.25 -0.04 0.88 0.02 2aepA1 VAL 303 H 0.01 0.53 0.16 -0.55 8.24 8.39 2aepA1 VAL 303 HA -0.02 0.29 1.02 -0.75 4.13 4.67 2aepA1 VAL 303 HB -0.01 -0.09 0.03 -0.04 2.12 2.01 2aepA1 VAL 303 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.75 2aepA1 VAL 303 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 2aepA1 ASP 304 H 0.01 0.64 0.30 -0.55 8.40 8.80 2aepA1 ASP 304 HA -0.02 0.22 1.13 -0.75 4.63 5.21 2aepA1 ASP 304 HB2 0.03 -0.04 0.09 -0.04 2.71 2.74 2aepA1 ASP 304 HB3 0.01 -0.00 -0.11 -0.04 2.70 2.56 2aepA1 ILE 305 H -0.02 0.66 0.37 -0.55 8.25 8.71 2aepA1 ILE 305 HA 0.07 0.25 0.83 -0.75 4.18 4.58 2aepA1 ILE 305 HB 0.00 -0.06 0.01 -0.04 1.89 1.80 2aepA1 ILE 305 HG12 -0.01 0.05 -0.29 -0.04 1.49 1.21 2aepA1 ILE 305 HG13 -0.01 -0.06 -0.58 -0.04 1.21 0.51 2aepA1 ILE 305 HG23 0.17 -0.01 -0.41 -0.04 0.93 0.63 2aepA1 ILE 305 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.47 2aepA1 ASN 306 H 0.08 0.67 0.17 -0.55 8.53 8.91 2aepA1 ASN 306 HA -0.04 0.09 0.68 -0.75 4.76 4.74 2aepA1 ASN 306 HB2 -0.03 0.09 -0.01 -0.04 2.88 2.89 2aepA1 ASN 306 HB3 -0.05 -0.01 0.21 -0.04 2.79 2.90 2aepA1 ASN 306 HD21 -0.09 0.04 -0.02 -0.04 7.03 6.92 2aepA1 ASN 306 HD22 -0.06 0.08 -0.05 -0.04 7.74 7.68 2aepA1 VAL 307 H -0.04 0.28 0.19 -0.55 8.24 8.12 2aepA1 VAL 307 HA 0.11 0.20 0.51 -0.75 4.13 4.19 2aepA1 VAL 307 HB 0.10 0.05 0.07 -0.04 2.12 2.30 2aepA1 VAL 307 HG13 0.15 0.01 -0.14 -0.04 0.97 0.95 2aepA1 VAL 307 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 2aepA1 LYS 308 H -0.21 -0.04 -0.17 -0.55 8.42 7.45 2aepA1 LYS 308 HA -0.29 0.23 0.71 -0.75 4.32 4.21 2aepA1 LYS 308 HB2 -0.18 0.05 0.06 -0.04 1.87 1.77 2aepA1 LYS 308 HB3 -0.16 0.02 0.07 -0.04 1.79 1.67 2aepA1 LYS 308 HG2 -0.19 -0.25 0.08 -0.04 1.46 1.06 2aepA1 LYS 308 HG3 -0.22 0.10 -0.21 -0.04 1.46 1.10 2aepA1 LYS 308 HD2 -0.11 0.03 -0.03 -0.04 1.69 1.54 2aepA1 LYS 308 HD3 -0.12 0.02 -0.00 -0.04 1.68 1.54 2aepA1 LYS 308 HE2 -0.11 -0.08 -0.01 -0.04 2.99 2.74 2aepA1 LYS 308 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.85 2aepA1 ASP 309 H -0.34 -0.07 -0.07 -0.55 8.40 7.37 2aepA1 ASP 309 HA -0.56 0.27 0.73 -0.75 4.63 4.31 2aepA1 ASP 309 HB2 -0.18 0.06 0.09 -0.04 2.71 2.64 2aepA1 ASP 309 HB3 -0.20 -0.01 -0.07 -0.04 2.70 2.38 2aepA1 TYR 310 H -0.49 0.20 -0.13 -0.55 8.29 7.31 2aepA1 TYR 310 HA -0.54 0.13 0.26 -0.75 4.56 3.66 2aepA1 TYR 310 HB2 -0.65 0.16 -0.09 -0.04 3.06 2.44 2aepA1 TYR 310 HB3 -0.73 -0.05 0.01 -0.04 2.98 2.17 2aepA1 TYR 310 HD2 -1.66 0.03 -0.19 -0.04 7.15 5.29 2aepA1 TYR 310 HE2 -0.38 -0.01 -0.11 -0.04 6.85 6.31 2aepA1 SER 311 H -0.08 -0.11 -0.42 -0.55 8.46 7.30 2aepA1 SER 311 HA 0.05 0.16 0.55 -0.75 4.49 4.49 2aepA1 SER 311 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 2aepA1 SER 311 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 2aepA1 ILE 312 H 0.04 0.23 0.22 -0.55 8.25 8.19 2aepA1 ILE 312 HA 0.05 0.29 0.94 -0.75 4.18 4.70 2aepA1 ILE 312 HB 0.04 -0.02 0.10 -0.04 1.89 1.98 2aepA1 ILE 312 HG12 0.12 0.02 -0.10 -0.04 1.49 1.49 2aepA1 ILE 312 HG13 0.08 0.13 -0.15 -0.04 1.21 1.23 2aepA1 ILE 312 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 2aepA1 ILE 312 HD13 0.16 0.00 -0.27 -0.04 0.88 0.73 2aepA1 VAL 313 H 0.02 0.49 0.36 -0.55 8.24 8.56 2aepA1 VAL 313 HA 0.01 0.15 0.54 -0.75 4.13 4.08 2aepA1 VAL 313 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 2aepA1 VAL 313 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2aepA1 VAL 313 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2aepA1 SER 314 H 0.00 0.19 0.37 -0.55 8.46 8.48 2aepA1 SER 314 HA -0.03 0.19 0.82 -0.75 4.49 4.71 2aepA1 SER 314 HB2 -0.09 0.14 0.27 -0.04 3.95 4.22 2aepA1 SER 314 HB3 -0.03 0.05 -0.04 -0.04 3.93 3.87 2aepA1 SER 315 H -0.14 0.58 0.38 -0.55 8.46 8.73 2aepA1 SER 315 HA 0.00 0.08 0.44 -0.75 4.49 4.26 2aepA1 SER 315 HB2 -0.01 0.35 0.37 -0.04 3.95 4.61 2aepA1 SER 315 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 2aepA1 TYR 316 H 0.03 0.75 0.21 -0.55 8.29 8.72 2aepA1 TYR 316 HA -0.08 0.15 0.87 -0.75 4.56 4.74 2aepA1 TYR 316 HB2 -0.08 -0.14 -0.47 -0.04 3.06 2.32 2aepA1 TYR 316 HB3 -0.09 0.08 -0.27 -0.04 2.98 2.65 2aepA1 TYR 316 HD2 -0.04 0.04 -0.80 -0.04 7.15 6.31 2aepA1 TYR 316 HE2 -0.01 0.21 -0.09 -0.04 6.85 6.92 2aepA1 VAL 317 H -0.04 0.66 0.17 -0.55 8.24 8.48 2aepA1 VAL 317 HA -0.51 0.02 0.47 -0.75 4.13 3.36 2aepA1 VAL 317 HB -0.06 -0.09 0.16 -0.04 2.12 2.09 2aepA1 VAL 317 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.73 2aepA1 VAL 317 HG23 -0.07 0.05 -0.02 -0.04 0.95 0.86 2aepA1 CYS 318 H -0.41 0.22 0.17 -0.55 8.50 7.92 2aepA1 CYS 318 HA -0.15 -0.12 0.09 -0.75 4.58 3.65 2aepA1 CYS 318 HB2 -0.20 0.12 -0.43 -0.04 2.97 2.42 2aepA1 CYS 318 HB3 -0.12 0.02 -0.66 -0.04 2.97 2.16 2aepA1 SER 319 H -0.11 0.06 -0.22 -0.55 8.46 7.65 2aepA1 SER 319 HA -0.07 -0.01 0.30 -0.75 4.49 3.95 2aepA1 SER 319 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2aepA1 SER 319 HB3 -0.04 -0.00 -0.04 -0.04 3.93 3.81 2aepA1 GLY 320 H -0.09 0.40 -0.07 -0.55 8.43 8.11 2aepA1 GLY 320 HA2 -0.13 -0.12 0.43 -0.51 4.01 3.68 2aepA1 GLY 320 HA3 -0.11 0.15 0.09 -0.51 4.01 3.63 2aepA1 LEU 321 H -0.04 0.13 -0.23 -0.55 8.37 7.69 2aepA1 LEU 321 HA -0.03 0.10 0.64 -0.75 4.35 4.30 2aepA1 LEU 321 HB2 0.07 -0.07 0.02 -0.04 1.64 1.62 2aepA1 LEU 321 HB3 0.09 0.06 -0.05 -0.04 1.64 1.70 2aepA1 LEU 321 HG -0.09 -0.07 0.00 -0.04 1.64 1.44 2aepA1 LEU 321 HD13 -0.37 0.01 -0.11 -0.04 0.93 0.42 2aepA1 LEU 321 HD23 -0.12 0.03 0.00 -0.04 0.89 0.77 2aepA1 VAL 322 H -0.03 0.15 -0.08 -0.55 8.24 7.73 2aepA1 VAL 322 HA -0.04 0.10 0.51 -0.75 4.13 3.95 2aepA1 VAL 322 HB -0.04 0.03 0.14 -0.04 2.12 2.21 2aepA1 VAL 322 HG13 -0.06 0.06 -0.20 -0.04 0.97 0.72 2aepA1 VAL 322 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.75 2aepA1 GLY 323 H -0.05 0.01 0.23 -0.55 8.43 8.07 2aepA1 GLY 323 HA2 -0.16 0.15 0.42 -0.51 4.01 3.91 2aepA1 GLY 323 HA3 -0.15 -0.04 0.32 -0.51 4.01 3.63 2aepA1 ASP 324 H -0.04 0.28 0.05 -0.55 8.40 8.14 2aepA1 ASP 324 HA -0.02 0.08 0.50 -0.75 4.63 4.44 2aepA1 ASP 324 HB2 0.01 -0.13 -0.05 -0.04 2.71 2.50 2aepA1 ASP 324 HB3 0.00 0.12 0.12 -0.04 2.70 2.91 2aepA1 THR 325 H 0.03 0.13 0.10 -0.55 8.28 7.99 2aepA1 THR 325 HA -0.01 0.12 0.35 -0.75 4.39 4.10 2aepA1 THR 325 HB 0.06 -0.10 -0.08 -0.04 4.32 4.15 2aepA1 THR 325 HG23 0.01 0.03 -0.59 -0.04 1.22 0.62 2aepA1 PRO 326 HA -0.05 0.28 0.39 -0.51 4.44 4.55 2aepA1 PRO 326 HB2 -0.05 -0.05 0.09 -0.04 2.28 2.23 2aepA1 PRO 326 HB3 -0.09 -0.06 0.20 -0.04 2.02 2.03 2aepA1 PRO 326 HG2 0.03 0.33 0.02 -0.04 2.03 2.37 2aepA1 PRO 326 HG3 0.02 -0.12 0.07 -0.04 2.03 1.96 2aepA1 PRO 326 HD2 0.09 0.16 0.20 -0.04 3.68 4.09 2aepA1 PRO 326 HD3 0.04 -0.03 0.13 -0.04 3.65 3.75 2aepA1 ARG 327 H -0.06 0.53 0.29 -0.55 8.46 8.68 2aepA1 ARG 327 HA -0.03 0.11 0.26 -0.75 4.34 3.93 2aepA1 ARG 327 HB2 -0.04 -0.17 0.13 -0.04 1.90 1.78 2aepA1 ARG 327 HB3 -0.03 0.21 -0.07 -0.04 1.80 1.87 2aepA1 ARG 327 HG2 -0.04 0.04 -0.00 -0.04 1.67 1.63 2aepA1 ARG 327 HG3 -0.04 -0.03 -0.24 -0.04 1.67 1.32 2aepA1 ARG 327 HD2 -0.03 -0.14 -0.06 -0.04 3.22 2.94 2aepA1 ARG 327 HD3 -0.04 0.25 -0.14 -0.04 3.22 3.25 2aepA1 LYS 328 H -0.04 0.11 0.05 -0.55 8.42 7.98 2aepA1 LYS 328 HA -0.04 0.06 0.64 -0.75 4.32 4.22 2aepA1 LYS 328 HB2 -0.04 0.02 -0.05 -0.04 1.87 1.77 2aepA1 LYS 328 HB3 -0.04 -0.06 -0.07 -0.04 1.79 1.58 2aepA1 LYS 328 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.34 2aepA1 LYS 328 HG3 -0.04 -0.05 -0.15 -0.04 1.46 1.18 2aepA1 LYS 328 HD2 -0.04 0.04 -0.05 -0.04 1.69 1.60 2aepA1 LYS 328 HD3 -0.03 0.05 -0.11 -0.04 1.68 1.54 2aepA1 LYS 328 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2aepA1 LYS 328 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2aepA1 ASN 329 H -0.03 0.04 0.12 -0.55 8.53 8.11 2aepA1 ASN 329 HA -0.03 0.19 0.40 -0.75 4.76 4.56 2aepA1 ASN 329 HB2 -0.03 -0.01 0.18 -0.04 2.88 2.98 2aepA1 ASN 329 HB3 -0.03 0.06 0.14 -0.04 2.79 2.92 2aepA1 ASN 329 HD21 -0.02 0.04 0.03 -0.04 7.03 7.03 2aepA1 ASN 329 HD22 -0.02 0.04 0.05 -0.04 7.74 7.78 2aepA1 ASP 330 H -0.04 0.14 0.16 -0.55 8.40 8.11 2aepA1 ASP 330 HA -0.05 0.19 0.32 -0.75 4.63 4.34 2aepA1 ASP 330 HB2 -0.06 -0.08 0.09 -0.04 2.71 2.62 2aepA1 ASP 330 HB3 -0.07 0.06 0.02 -0.04 2.70 2.67 2aepA1 SER 331 H -0.04 -0.05 -0.28 -0.55 8.46 7.55 2aepA1 SER 331 HA -0.04 0.20 0.64 -0.75 4.49 4.54 2aepA1 SER 331 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 2aepA1 SER 331 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2aepA1 SER 332 H -0.03 0.03 -0.21 -0.55 8.46 7.70 2aepA1 SER 332 HA -0.03 0.19 0.61 -0.75 4.49 4.52 2aepA1 SER 332 HB2 -0.03 -0.04 -0.11 -0.04 3.95 3.73 2aepA1 SER 332 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 2aepA1 SER 333 H -0.04 0.25 -0.18 -0.55 8.46 7.93 2aepA1 SER 333 HA -0.04 -0.07 0.55 -0.75 4.49 4.17 2aepA1 SER 333 HB2 -0.05 -0.08 0.08 -0.04 3.95 3.86 2aepA1 SER 333 HB3 -0.04 0.09 -0.09 -0.04 3.93 3.85 2aepA1 SER 334 H -0.06 0.11 0.23 -0.55 8.46 8.20 2aepA1 SER 334 HA -0.11 0.18 0.42 -0.75 4.49 4.22 2aepA1 SER 334 HB2 -0.12 -0.06 0.06 -0.04 3.95 3.79 2aepA1 SER 334 HB3 -0.03 0.18 -0.15 -0.04 3.93 3.88 2aepA1 SER 335 H -0.28 0.31 0.19 -0.55 8.46 8.14 2aepA1 SER 335 HA -0.13 0.02 0.47 -0.75 4.49 4.10 2aepA1 SER 335 HB2 -0.10 0.01 -0.05 -0.04 3.95 3.77 2aepA1 SER 335 HB3 -0.14 0.25 -0.37 -0.04 3.93 3.63 2aepA1 HIS 336 H -0.05 0.12 0.08 -0.55 8.41 8.02 2aepA1 HIS 336 HA -0.06 0.22 0.91 -0.75 4.63 4.94 2aepA1 HIS 336 HB2 -0.07 -0.03 0.06 -0.04 3.26 3.18 2aepA1 HIS 336 HB3 -0.05 0.02 0.22 -0.04 3.20 3.34 2aepA1 HIS 336 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.87 2aepA1 HIS 336 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.59 2aepA1 CYS 337 H -0.06 0.16 -0.14 -0.55 8.50 7.92 2aepA1 CYS 337 HA -0.06 0.25 0.05 -0.75 4.58 4.06 2aepA1 CYS 337 HB2 -0.02 0.16 0.11 -0.04 2.97 3.18 2aepA1 CYS 337 HB3 -0.08 0.00 0.04 -0.04 2.97 2.89 2aepA1 LEU 338 H 0.01 0.00 -0.37 -0.55 8.37 7.46 2aepA1 LEU 338 HA 0.09 0.19 0.95 -0.75 4.35 4.82 2aepA1 LEU 338 HB2 0.00 -0.00 -0.06 -0.04 1.64 1.53 2aepA1 LEU 338 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 2aepA1 LEU 338 HG 0.01 0.15 -0.01 -0.04 1.64 1.75 2aepA1 LEU 338 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2aepA1 LEU 338 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2aepA1 ASN 339 H -0.10 0.00 0.02 -0.55 8.53 7.92 2aepA1 ASN 339 HA -0.10 0.32 0.97 -0.75 4.76 5.20 2aepA1 ASN 339 HB2 -0.13 -0.07 -0.05 -0.04 2.88 2.58 2aepA1 ASN 339 HB3 -0.17 0.13 0.00 -0.04 2.79 2.72 2aepA1 ASN 339 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.87 2aepA1 ASN 339 HD22 -0.07 0.01 -0.07 -0.04 7.74 7.57 2aepA1 PRO 340 HA -0.92 0.05 0.44 -0.51 4.44 3.50 2aepA1 PRO 340 HB2 -0.30 0.01 -0.35 -0.04 2.28 1.61 2aepA1 PRO 340 HB3 -0.22 -0.01 -0.00 -0.04 2.02 1.75 2aepA1 PRO 340 HG2 -0.29 0.07 0.04 -0.04 2.03 1.80 2aepA1 PRO 340 HG3 -0.24 0.02 0.03 -0.04 2.03 1.80 2aepA1 PRO 340 HD2 -0.18 0.15 0.23 -0.04 3.68 3.83 2aepA1 PRO 340 HD3 -0.09 0.15 0.16 -0.04 3.65 3.82 2aepA1 ASN 341 H -0.26 0.00 0.26 -0.55 8.53 7.99 2aepA1 ASN 341 HA -0.15 0.14 0.22 -0.75 4.76 4.22 2aepA1 ASN 341 HB2 -0.09 0.04 0.15 -0.04 2.88 2.94 2aepA1 ASN 341 HB3 -0.13 0.06 0.19 -0.04 2.79 2.86 2aepA1 ASN 341 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.95 2aepA1 ASN 341 HD22 -0.08 0.70 0.25 -0.04 7.74 8.57 2aepA1 ASN 342 H -0.19 0.15 -0.28 -0.55 8.53 7.67 2aepA1 ASN 342 HA -0.15 0.18 0.33 -0.75 4.76 4.37 2aepA1 ASN 342 HB2 -0.12 0.14 -0.19 -0.04 2.88 2.67 2aepA1 ASN 342 HB3 -0.11 -0.06 0.22 -0.04 2.79 2.81 2aepA1 ASN 342 HD21 -0.20 -0.05 -0.06 -0.04 7.03 6.68 2aepA1 ASN 342 HD22 -0.15 0.06 -0.15 -0.04 7.74 7.45 2aepA1 GLU 343 H -0.09 -0.01 -0.29 -0.55 8.60 7.66 2aepA1 GLU 343 HA -0.05 0.15 0.87 -0.75 4.29 4.51 2aepA1 GLU 343 HB2 -0.06 -0.09 0.09 -0.04 2.09 1.99 2aepA1 GLU 343 HB3 -0.05 -0.03 -0.04 -0.04 1.99 1.83 2aepA1 GLU 343 HG2 -0.05 0.02 -0.06 -0.04 2.34 2.21 2aepA1 GLU 343 HG3 -0.06 0.30 -0.28 -0.04 2.34 2.25 2aepA1 GLU 344 H -0.03 0.14 0.01 -0.55 8.60 8.17 2aepA1 GLU 344 HA -0.01 -0.02 0.19 -0.75 4.29 3.69 2aepA1 GLU 344 HB2 -0.02 0.16 -0.22 -0.04 2.09 1.96 2aepA1 GLU 344 HB3 -0.01 0.06 -0.00 -0.04 1.99 1.99 2aepA1 GLU 344 HG2 -0.03 -0.12 -0.32 -0.04 2.34 1.83 2aepA1 GLU 344 HG3 -0.04 0.13 -0.34 -0.04 2.34 2.04 2aepA1 GLY 345 H -0.04 0.00 -0.47 -0.55 8.43 7.38 2aepA1 GLY 345 HA2 -0.02 0.11 -0.67 -0.51 4.01 2.91 2aepA1 GLY 345 HA3 -0.06 -0.11 -0.62 -0.51 4.01 2.70 2aepA1 GLY 346 H 0.02 -0.19 -0.46 -0.55 8.43 7.25 2aepA1 GLY 346 HA2 -0.03 0.17 0.11 -0.51 4.01 3.75 2aepA1 GLY 346 HA3 -0.02 -0.15 0.22 -0.51 4.01 3.54 2aepA1 HIS 347 H -0.29 0.38 0.24 -0.55 8.41 8.20 2aepA1 HIS 347 HA 0.08 -0.08 0.37 -0.75 4.63 4.25 2aepA1 HIS 347 HB2 0.04 0.28 0.16 -0.04 3.26 3.70 2aepA1 HIS 347 HB3 0.06 -0.09 0.26 -0.04 3.20 3.39 2aepA1 HIS 347 HD2 0.03 0.03 -0.27 -0.04 6.97 6.71 2aepA1 HIS 347 HE1 0.03 -0.05 0.00 -0.04 7.75 7.69 2aepA1 GLY 348 H 0.20 0.18 0.30 -0.55 8.43 8.56 2aepA1 GLY 348 HA2 0.09 0.24 0.31 -0.51 4.01 4.13 2aepA1 GLY 348 HA3 0.10 0.00 0.39 -0.51 4.01 4.00 2aepA1 VAL 349 H 0.05 0.26 0.20 -0.55 8.24 8.19 2aepA1 VAL 349 HA 0.11 0.01 0.65 -0.75 4.13 4.14 2aepA1 VAL 349 HB 0.14 0.10 -0.15 -0.04 2.12 2.17 2aepA1 VAL 349 HG13 0.07 -0.02 -0.05 -0.04 0.97 0.92 2aepA1 VAL 349 HG23 0.28 0.02 -0.02 -0.04 0.95 1.19 2aepA1 LYS 350 H -0.74 0.04 0.19 -0.55 8.42 7.35 2aepA1 LYS 350 HA -0.16 0.08 0.58 -0.75 4.32 4.07 2aepA1 LYS 350 HB2 -0.87 -0.06 0.22 -0.04 1.87 1.12 2aepA1 LYS 350 HB3 -0.65 -0.20 0.26 -0.04 1.79 1.16 2aepA1 LYS 350 HG2 0.02 0.24 0.12 -0.04 1.46 1.80 2aepA1 LYS 350 HG3 -0.06 0.25 0.23 -0.04 1.46 1.83 2aepA1 LYS 350 HD2 0.06 -0.01 0.11 -0.04 1.69 1.81 2aepA1 LYS 350 HD3 0.22 -0.16 -0.00 -0.04 1.68 1.69 2aepA1 LYS 350 HE2 0.23 0.11 -0.38 -0.04 2.99 2.90 2aepA1 LYS 350 HE3 0.23 -0.08 -0.05 -0.04 2.99 3.05 2aepA1 GLY 351 H 0.01 0.24 0.31 -0.55 8.43 8.45 2aepA1 GLY 351 HA2 0.14 0.05 0.58 -0.51 4.01 4.26 2aepA1 GLY 351 HA3 -0.03 0.08 0.41 -0.51 4.01 3.96 2aepA1 TRP 352 H -0.45 0.31 0.25 -0.55 7.97 7.54 2aepA1 TRP 352 HA 0.08 0.21 0.90 -0.75 4.62 5.05 2aepA1 TRP 352 HB2 0.10 0.02 0.05 -0.04 3.23 3.36 2aepA1 TRP 352 HB3 0.04 -0.01 -0.15 -0.04 3.23 3.07 2aepA1 TRP 352 HD1 -0.05 0.03 -0.48 -0.04 7.22 6.68 2aepA1 TRP 352 HE1 -0.23 0.02 -0.13 -0.04 10.20 9.82 2aepA1 TRP 352 HE3 0.17 0.04 -0.37 -0.04 7.59 7.39 2aepA1 TRP 352 HZ2 -1.70 -0.01 -0.23 -0.04 7.44 5.47 2aepA1 TRP 352 HZ3 0.10 0.02 -0.37 -0.04 7.13 6.84 2aepA1 TRP 352 HH2 -0.58 -0.01 -0.34 -0.04 7.19 6.22 2aepA1 ALA 353 H 0.47 0.39 0.31 -0.55 8.40 9.02 2aepA1 ALA 353 HA 0.01 0.14 0.60 -0.75 4.34 4.33 2aepA1 ALA 353 HB3 0.11 0.01 0.04 -0.04 1.41 1.54 2aepA1 PHE 354 H 0.04 0.67 0.35 -0.55 8.34 8.84 2aepA1 PHE 354 HA 0.07 0.10 0.45 -0.75 4.62 4.49 2aepA1 PHE 354 HB2 -0.62 0.02 0.10 -0.04 3.15 2.61 2aepA1 PHE 354 HB3 -0.45 0.08 -0.07 -0.04 3.06 2.58 2aepA1 PHE 354 HD2 0.08 0.12 -0.30 -0.04 7.28 7.15 2aepA1 PHE 354 HE2 0.13 0.00 -0.17 -0.04 7.38 7.31 2aepA1 PHE 354 HZ -0.34 -0.02 -0.09 -0.04 7.32 6.84 2aepA1 ASP 355 H -0.31 0.15 0.13 -0.55 8.40 7.82 2aepA1 ASP 355 HA -0.41 0.20 0.72 -0.75 4.63 4.39 2aepA1 ASP 355 HB2 -0.81 0.17 -0.01 -0.04 2.71 2.02 2aepA1 ASP 355 HB3 -2.82 -0.02 0.04 -0.04 2.70 -0.15 2aepA1 ASP 356 H -0.05 0.67 0.04 -0.55 8.40 8.51 2aepA1 ASP 356 HA 0.12 0.13 0.69 -0.75 4.63 4.82 2aepA1 ASP 356 HB2 0.47 0.07 -0.14 -0.04 2.71 3.06 2aepA1 ASP 356 HB3 0.14 -0.09 0.05 -0.04 2.70 2.75 2aepA1 GLY 357 H 0.03 0.20 0.02 -0.55 8.43 8.13 2aepA1 GLY 357 HA2 0.03 0.08 0.32 -0.51 4.01 3.94 2aepA1 GLY 357 HA3 0.04 -0.00 0.64 -0.51 4.01 4.19 2aepA1 ASN 358 H 0.05 0.13 0.23 -0.55 8.53 8.40 2aepA1 ASN 358 HA 0.18 0.21 0.64 -0.75 4.76 5.03 2aepA1 ASN 358 HB2 0.05 -0.00 0.09 -0.04 2.88 2.98 2aepA1 ASN 358 HB3 0.08 -0.07 0.14 -0.04 2.79 2.90 2aepA1 ASN 358 HD21 0.05 0.05 0.01 -0.04 7.03 7.09 2aepA1 ASN 358 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 2aepA1 ASP 359 H 0.03 0.48 -0.06 -0.55 8.40 8.30 2aepA1 ASP 359 HA 0.01 -0.04 0.93 -0.75 4.63 4.77 2aepA1 ASP 359 HB2 -0.10 0.16 0.09 -0.04 2.71 2.82 2aepA1 ASP 359 HB3 -0.24 0.07 0.01 -0.04 2.70 2.50 2aepA1 VAL 360 H -0.09 0.49 0.23 -0.55 8.24 8.33 2aepA1 VAL 360 HA 0.01 0.28 0.82 -0.75 4.13 4.48 2aepA1 VAL 360 HB 0.47 -0.03 -0.32 -0.04 2.12 2.20 2aepA1 VAL 360 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 2aepA1 VAL 360 HG23 0.23 0.02 -0.20 -0.04 0.95 0.96 2aepA1 TRP 361 H -0.19 0.51 0.22 -0.55 7.97 7.96 2aepA1 TRP 361 HA -0.13 0.28 0.93 -0.75 4.62 4.94 2aepA1 TRP 361 HB2 -1.43 -0.01 0.09 -0.04 3.23 1.84 2aepA1 TRP 361 HB3 0.02 0.01 -0.05 -0.04 3.23 3.17 2aepA1 TRP 361 HD1 -0.32 0.03 -0.15 -0.04 7.22 6.73 2aepA1 TRP 361 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 2aepA1 TRP 361 HE3 0.26 0.05 -0.26 -0.04 7.59 7.59 2aepA1 TRP 361 HZ2 0.00 0.19 -0.09 -0.04 7.44 7.51 2aepA1 TRP 361 HZ3 0.15 0.14 -0.11 -0.04 7.13 7.26 2aepA1 TRP 361 HH2 0.07 0.16 -0.34 -0.04 7.19 7.03 2aepA1 MET 362 H -0.16 0.64 0.31 -0.55 8.47 8.72 2aepA1 MET 362 HA -0.99 0.10 0.85 -0.75 4.52 3.73 2aepA1 MET 362 HB2 -0.62 0.22 0.08 -0.04 2.15 1.79 2aepA1 MET 362 HB3 -0.31 -0.04 -0.04 -0.04 2.03 1.60 2aepA1 MET 362 HG2 -0.26 -0.11 -0.26 -0.04 2.63 1.96 2aepA1 MET 362 HG3 -0.85 -0.01 -0.21 -0.04 2.56 1.45 2aepA1 MET 362 HE3 -0.25 0.01 -0.40 -0.04 2.10 1.41 2aepA1 GLY 363 H -1.89 0.37 0.27 -0.55 8.43 6.63 2aepA1 GLY 363 HA2 -0.77 0.30 1.12 -0.51 4.01 4.14 2aepA1 GLY 363 HA3 -0.78 -0.08 0.35 -0.51 4.01 3.00 2aepA1 ARG 364 H -0.97 0.55 0.38 -0.55 8.46 7.87 2aepA1 ARG 364 HA -0.41 0.10 0.39 -0.75 4.34 3.66 2aepA1 ARG 364 HB2 -0.20 0.11 0.08 -0.04 1.90 1.85 2aepA1 ARG 364 HB3 -0.34 0.12 0.06 -0.04 1.80 1.61 2aepA1 ARG 364 HG2 -0.40 -0.15 -0.30 -0.04 1.67 0.78 2aepA1 ARG 364 HG3 -0.18 0.07 -0.31 -0.04 1.67 1.21 2aepA1 ARG 364 HD2 -0.05 0.16 -0.09 -0.04 3.22 3.19 2aepA1 ARG 364 HD3 -0.03 0.01 -0.24 -0.04 3.22 2.91 2aepA1 THR 365 H -0.12 0.21 0.09 -0.55 8.28 7.92 2aepA1 THR 365 HA -0.02 0.16 0.50 -0.75 4.39 4.28 2aepA1 THR 365 HB 0.09 -0.04 0.18 -0.04 4.32 4.50 2aepA1 THR 365 HG23 0.14 -0.03 0.06 -0.04 1.22 1.34 2aepA1 ILE 366 H 0.04 0.17 -0.02 -0.55 8.25 7.88 2aepA1 ILE 366 HA 0.00 0.11 0.49 -0.75 4.18 4.03 2aepA1 ILE 366 HB 0.06 -0.01 0.17 -0.04 1.89 2.07 2aepA1 ILE 366 HG12 0.04 0.05 -0.09 -0.04 1.49 1.45 2aepA1 ILE 366 HG13 0.03 -0.04 -0.18 -0.04 1.21 0.97 2aepA1 ILE 366 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 2aepA1 ILE 366 HD13 0.08 -0.01 0.01 -0.04 0.88 0.92 2aepA1 SER 367 H 0.07 0.42 0.16 -0.55 8.46 8.56 2aepA1 SER 367 HA 0.04 -0.01 0.69 -0.75 4.49 4.46 2aepA1 SER 367 HB2 0.13 0.01 0.14 -0.04 3.95 4.20 2aepA1 SER 367 HB3 0.13 0.18 0.20 -0.04 3.93 4.41 2aepA1 GLU 368 H -0.02 0.03 0.17 -0.55 8.60 8.24 2aepA1 GLU 368 HA -0.04 0.33 0.53 -0.75 4.29 4.37 2aepA1 GLU 368 HB2 -0.05 -0.14 0.03 -0.04 2.09 1.89 2aepA1 GLU 368 HB3 -0.06 0.23 -0.10 -0.04 1.99 2.02 2aepA1 GLU 368 HG2 -0.03 0.16 -0.24 -0.04 2.34 2.19 2aepA1 GLU 368 HG3 -0.02 0.15 -0.12 -0.04 2.34 2.31 2aepA1 LYS 369 H -0.16 -0.13 -0.05 -0.55 8.42 7.53 2aepA1 LYS 369 HA -0.25 0.23 0.90 -0.75 4.32 4.45 2aepA1 LYS 369 HB2 -1.04 -0.07 0.02 -0.04 1.87 0.75 2aepA1 LYS 369 HB3 -0.92 0.03 0.03 -0.04 1.79 0.89 2aepA1 LYS 369 HG2 -0.21 0.11 -0.06 -0.04 1.46 1.26 2aepA1 LYS 369 HG3 -0.20 -0.09 -0.03 -0.04 1.46 1.10 2aepA1 LYS 369 HD2 -0.17 -0.03 -0.01 -0.04 1.69 1.44 2aepA1 LYS 369 HD3 -0.26 0.03 -0.00 -0.04 1.68 1.41 2aepA1 LYS 369 HE2 -0.09 0.05 -0.01 -0.04 2.99 2.89 2aepA1 LYS 369 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.85 2aepA1 PHE 370 H -0.05 -0.05 -0.05 -0.55 8.34 7.64 2aepA1 PHE 370 HA 0.03 0.27 0.85 -0.75 4.62 5.01 2aepA1 PHE 370 HB2 0.03 -0.05 -0.01 -0.04 3.15 3.08 2aepA1 PHE 370 HB3 0.03 0.01 0.00 -0.04 3.06 3.06 2aepA1 PHE 370 HD2 0.01 0.01 -0.04 -0.04 7.28 7.23 2aepA1 PHE 370 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 2aepA1 PHE 370 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 2aepA1 ARG 371 H 0.23 0.17 0.08 -0.55 8.46 8.39 2aepA1 ARG 371 HA 0.16 0.21 0.59 -0.75 4.34 4.54 2aepA1 ARG 371 HB2 0.15 -0.03 0.18 -0.04 1.90 2.16 2aepA1 ARG 371 HB3 0.16 -0.01 -0.02 -0.04 1.80 1.89 2aepA1 ARG 371 HG2 0.18 0.09 -0.02 -0.04 1.67 1.87 2aepA1 ARG 371 HG3 0.15 0.01 -0.06 -0.04 1.67 1.73 2aepA1 ARG 371 HD2 0.14 -0.04 0.06 -0.04 3.22 3.34 2aepA1 ARG 371 HD3 0.18 -0.08 0.07 -0.04 3.22 3.35 2aepA1 SER 372 H 0.15 0.63 -0.15 -0.55 8.46 8.55 2aepA1 SER 372 HA 0.12 0.12 0.99 -0.75 4.49 4.96 2aepA1 SER 372 HB2 0.10 -0.01 -0.25 -0.04 3.95 3.74 2aepA1 SER 372 HB3 0.17 -0.11 -0.06 -0.04 3.93 3.89 2aepA1 GLY 373 H 0.12 0.72 0.23 -0.55 8.43 8.96 2aepA1 GLY 373 HA2 0.14 0.23 0.13 -0.51 4.01 4.00 2aepA1 GLY 373 HA3 0.10 -0.09 0.51 -0.51 4.01 4.02 2aepA1 TYR 374 H 0.19 0.59 0.34 -0.55 8.29 8.86 2aepA1 TYR 374 HA 0.05 0.35 0.52 -0.75 4.56 4.72 2aepA1 TYR 374 HB2 0.11 0.08 -0.25 -0.04 3.06 2.95 2aepA1 TYR 374 HB3 0.11 -0.20 -0.05 -0.04 2.98 2.80 2aepA1 TYR 374 HD2 0.08 -0.05 -0.21 -0.04 7.15 6.92 2aepA1 TYR 374 HE2 -0.10 0.04 -0.15 -0.04 6.85 6.60 2aepA1 GLU 375 H -0.60 0.77 0.32 -0.55 8.60 8.55 2aepA1 GLU 375 HA 0.07 0.15 1.06 -0.75 4.29 4.81 2aepA1 GLU 375 HB2 0.12 0.04 0.01 -0.04 2.09 2.22 2aepA1 GLU 375 HB3 0.04 -0.12 -0.17 -0.04 1.99 1.70 2aepA1 GLU 375 HG2 -0.14 0.18 -0.11 -0.04 2.34 2.23 2aepA1 GLU 375 HG3 0.01 0.01 -0.31 -0.04 2.34 2.00 2aepA1 THR 376 H 0.08 0.53 0.39 -0.55 8.28 8.72 2aepA1 THR 376 HA -0.40 0.38 1.13 -0.75 4.39 4.74 2aepA1 THR 376 HB 0.20 0.04 0.01 -0.04 4.32 4.52 2aepA1 THR 376 HG23 -0.28 -0.03 -0.20 -0.04 1.22 0.68 2aepA1 PHE 377 H -0.26 0.63 0.34 -0.55 8.34 8.51 2aepA1 PHE 377 HA 0.21 0.24 0.31 -0.75 4.62 4.62 2aepA1 PHE 377 HB2 -0.04 0.05 0.01 -0.04 3.15 3.13 2aepA1 PHE 377 HB3 0.04 0.01 -0.01 -0.04 3.06 3.05 2aepA1 PHE 377 HD2 -0.08 -0.02 -0.50 -0.04 7.28 6.64 2aepA1 PHE 377 HE2 -0.12 0.02 -0.23 -0.04 7.38 7.01 2aepA1 PHE 377 HZ -0.13 0.10 -0.24 -0.04 7.32 7.01 2aepA1 LYS 378 H -0.09 0.58 0.26 -0.55 8.42 8.62 2aepA1 LYS 378 HA -0.63 0.31 1.03 -0.75 4.32 4.28 2aepA1 LYS 378 HB2 -2.97 0.00 0.05 -0.04 1.87 -1.09 2aepA1 LYS 378 HB3 -0.75 0.03 0.10 -0.04 1.79 1.13 2aepA1 LYS 378 HG2 -0.46 -0.11 -0.39 -0.04 1.46 0.45 2aepA1 LYS 378 HG3 -0.89 0.07 -0.15 -0.04 1.46 0.45 2aepA1 LYS 378 HD2 -0.38 -0.08 -0.09 -0.04 1.69 1.10 2aepA1 LYS 378 HD3 -1.02 0.06 -0.08 -0.04 1.68 0.60 2aepA1 LYS 378 HE2 -0.36 0.03 -0.08 -0.04 2.99 2.54 2aepA1 LYS 378 HE3 -0.21 -0.08 -0.08 -0.04 2.99 2.58 2aepA1 VAL 379 H -0.15 0.67 0.21 -0.55 8.24 8.42 2aepA1 VAL 379 HA -0.08 0.26 0.83 -0.75 4.13 4.39 2aepA1 VAL 379 HB -0.00 -0.11 0.10 -0.04 2.12 2.07 2aepA1 VAL 379 HG13 -0.04 0.04 -0.35 -0.04 0.97 0.58 2aepA1 VAL 379 HG23 0.17 0.04 -0.19 -0.04 0.95 0.92 2aepA1 ILE 380 H -0.10 0.64 0.16 -0.55 8.25 8.40 2aepA1 ILE 380 HA -0.09 -0.06 0.52 -0.75 4.18 3.79 2aepA1 ILE 380 HB -0.06 0.08 0.19 -0.04 1.89 2.05 2aepA1 ILE 380 HG12 -0.08 -0.03 0.00 -0.04 1.49 1.35 2aepA1 ILE 380 HG13 -0.12 0.01 -0.02 -0.04 1.21 1.04 2aepA1 ILE 380 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2aepA1 ILE 380 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.71 2aepA1 GLU 381 H -0.02 0.08 0.12 -0.55 8.60 8.23 2aepA1 GLU 381 HA 0.04 0.11 0.28 -0.75 4.29 3.97 2aepA1 GLU 381 HB2 -0.01 0.19 0.06 -0.04 2.09 2.29 2aepA1 GLU 381 HB3 0.01 -0.04 0.26 -0.04 1.99 2.17 2aepA1 GLU 381 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 2aepA1 GLU 381 HG3 -0.00 -0.06 -0.11 -0.04 2.34 2.13 2aepA1 GLY 382 H 0.01 0.42 -0.20 -0.55 8.43 8.12 2aepA1 GLY 382 HA2 -0.01 0.14 0.16 -0.51 4.01 3.78 2aepA1 GLY 382 HA3 0.01 0.02 0.14 -0.51 4.01 3.68 2aepA1 TRP 383 H 0.24 0.27 -0.29 -0.55 7.97 7.64 2aepA1 TRP 383 HA 0.00 0.07 0.80 -0.75 4.62 4.73 2aepA1 TRP 383 HB2 0.01 0.07 -0.42 -0.04 3.23 2.85 2aepA1 TRP 383 HB3 0.02 0.01 -0.21 -0.04 3.23 3.01 2aepA1 TRP 383 HD1 0.04 0.01 -0.21 -0.04 7.22 7.03 2aepA1 TRP 383 HE1 0.06 -0.01 -0.07 -0.04 10.20 10.14 2aepA1 TRP 383 HE3 0.03 -0.00 -0.16 -0.04 7.59 7.42 2aepA1 TRP 383 HZ2 0.08 -0.00 -0.08 -0.04 7.44 7.40 2aepA1 TRP 383 HZ3 0.10 0.03 -0.20 -0.04 7.13 7.02 2aepA1 TRP 383 HH2 0.13 0.06 -0.12 -0.04 7.19 7.23 2aepA1 SER 384 H 0.15 0.19 -0.11 -0.55 8.46 8.14 2aepA1 SER 384 HA 0.02 0.18 0.63 -0.75 4.49 4.57 2aepA1 SER 384 HB2 0.08 0.00 0.05 -0.04 3.95 4.04 2aepA1 SER 384 HB3 0.17 -0.05 0.04 -0.04 3.93 4.06 2aepA1 LYS 385 H 0.01 0.56 0.13 -0.55 8.42 8.56 2aepA1 LYS 385 HA -0.01 0.16 0.65 -0.75 4.32 4.36 2aepA1 LYS 385 HB2 0.00 -0.12 0.10 -0.04 1.87 1.80 2aepA1 LYS 385 HB3 -0.02 0.05 0.16 -0.04 1.79 1.94 2aepA1 LYS 385 HG2 -0.02 0.20 -0.17 -0.04 1.46 1.44 2aepA1 LYS 385 HG3 -0.00 -0.04 -0.00 -0.04 1.46 1.37 2aepA1 LYS 385 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 2aepA1 LYS 385 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.51 2aepA1 LYS 385 HE2 -0.01 0.09 -0.05 -0.04 2.99 2.98 2aepA1 LYS 385 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2aepA1 PRO 386 HA -0.11 0.03 0.31 -0.51 4.44 4.16 2aepA1 PRO 386 HB2 0.09 -0.00 0.06 -0.04 2.28 2.39 2aepA1 PRO 386 HB3 0.06 -0.01 0.13 -0.04 2.02 2.17 2aepA1 PRO 386 HG2 0.04 -0.02 0.10 -0.04 2.03 2.12 2aepA1 PRO 386 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2aepA1 PRO 386 HD2 -0.00 0.02 0.22 -0.04 3.68 3.88 2aepA1 PRO 386 HD3 -0.01 0.31 0.29 -0.04 3.65 4.20 2aepA1 ASN 387 H -0.21 0.65 0.31 -0.55 8.53 8.73 2aepA1 ASN 387 HA -0.22 -0.01 0.42 -0.75 4.76 4.19 2aepA1 ASN 387 HB2 -0.67 -0.01 -0.19 -0.04 2.88 1.97 2aepA1 ASN 387 HB3 -0.15 0.03 0.06 -0.04 2.79 2.70 2aepA1 ASN 387 HD21 -0.05 0.09 0.06 -0.04 7.03 7.09 2aepA1 ASN 387 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.67 2aepA1 SER 388 H -0.08 0.42 -0.35 -0.55 8.46 7.90 2aepA1 SER 388 HA -0.06 0.04 0.42 -0.75 4.49 4.14 2aepA1 SER 388 HB2 -0.04 0.13 -0.04 -0.04 3.95 3.96 2aepA1 SER 388 HB3 -0.04 -0.09 -0.17 -0.04 3.93 3.58 2aepA1 LYS 389 H -0.06 0.12 0.20 -0.55 8.42 8.13 2aepA1 LYS 389 HA -0.08 0.09 0.69 -0.75 4.32 4.26 2aepA1 LYS 389 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 2aepA1 LYS 389 HB3 -0.08 -0.03 0.14 -0.04 1.79 1.78 2aepA1 LYS 389 HG2 -0.08 -0.08 -0.30 -0.04 1.46 0.96 2aepA1 LYS 389 HG3 -0.08 0.19 -0.23 -0.04 1.46 1.30 2aepA1 LYS 389 HD2 -0.06 -0.09 0.02 -0.04 1.69 1.52 2aepA1 LYS 389 HD3 -0.07 0.04 0.01 -0.04 1.68 1.63 2aepA1 LYS 389 HE2 -0.07 0.02 -0.19 -0.04 2.99 2.71 2aepA1 LYS 389 HE3 -0.07 -0.08 0.02 -0.04 2.99 2.82 2aepA1 LEU 390 H -0.07 0.14 -0.04 -0.55 8.37 7.85 2aepA1 LEU 390 HA -0.08 0.13 0.42 -0.75 4.35 4.06 2aepA1 LEU 390 HB2 -0.05 -0.02 0.13 -0.04 1.64 1.65 2aepA1 LEU 390 HB3 -0.06 -0.00 0.25 -0.04 1.64 1.79 2aepA1 LEU 390 HG -0.06 0.01 -0.07 -0.04 1.64 1.48 2aepA1 LEU 390 HD13 -0.05 0.02 0.03 -0.04 0.93 0.88 2aepA1 LEU 390 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 2aepA1 GLN 391 H -0.15 0.27 0.31 -0.55 8.47 8.35 2aepA1 GLN 391 HA -0.14 0.29 1.22 -0.75 4.36 4.98 2aepA1 GLN 391 HB2 -0.43 0.04 0.03 -0.04 2.15 1.75 2aepA1 GLN 391 HB3 -0.45 0.01 -0.07 -0.04 2.02 1.47 2aepA1 GLN 391 HG2 -0.32 0.04 0.04 -0.04 2.40 2.12 2aepA1 GLN 391 HG3 -0.22 -0.05 -0.23 -0.04 2.39 1.84 2aepA1 GLN 391 HE21 -0.78 0.00 -0.10 -0.04 6.97 6.05 2aepA1 GLN 391 HE22 -0.90 0.04 -0.07 -0.04 7.69 6.72 2aepA1 ILE 392 H -0.09 0.71 0.42 -0.55 8.25 8.73 2aepA1 ILE 392 HA -0.02 0.05 0.62 -0.75 4.18 4.08 2aepA1 ILE 392 HB -0.05 0.08 -0.26 -0.04 1.89 1.62 2aepA1 ILE 392 HG12 0.03 -0.04 0.11 -0.04 1.49 1.55 2aepA1 ILE 392 HG13 0.00 0.01 0.18 -0.04 1.21 1.36 2aepA1 ILE 392 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.66 2aepA1 ILE 392 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2aepA1 ASN 393 H 0.08 0.15 0.19 -0.55 8.53 8.40 2aepA1 ASN 393 HA 0.22 0.08 0.37 -0.75 4.76 4.69 2aepA1 ASN 393 HB2 0.15 0.05 0.07 -0.04 2.88 3.11 2aepA1 ASN 393 HB3 0.53 0.10 0.24 -0.04 2.79 3.62 2aepA1 ASN 393 HD21 0.21 -0.01 -0.00 -0.04 7.03 7.19 2aepA1 ASN 393 HD22 0.24 -0.02 -0.08 -0.04 7.74 7.84 2aepA1 ARG 394 H 0.14 -0.04 -0.13 -0.55 8.46 7.88 2aepA1 ARG 394 HA 0.32 0.33 0.75 -0.75 4.34 4.99 2aepA1 ARG 394 HB2 0.09 -0.04 0.03 -0.04 1.90 1.94 2aepA1 ARG 394 HB3 0.13 -0.07 0.01 -0.04 1.80 1.83 2aepA1 ARG 394 HG2 0.18 -0.05 -0.24 -0.04 1.67 1.52 2aepA1 ARG 394 HG3 0.28 0.12 -0.02 -0.04 1.67 2.02 2aepA1 ARG 394 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 2aepA1 ARG 394 HD3 0.07 -0.06 -0.09 -0.04 3.22 3.11 2aepA1 GLN 395 H 0.26 0.69 0.38 -0.55 8.47 9.25 2aepA1 GLN 395 HA 0.24 0.10 0.66 -0.75 4.36 4.61 2aepA1 GLN 395 HB2 0.25 -0.09 0.07 -0.04 2.15 2.35 2aepA1 GLN 395 HB3 0.23 0.04 -0.05 -0.04 2.02 2.20 2aepA1 GLN 395 HG2 0.32 0.09 0.03 -0.04 2.40 2.80 2aepA1 GLN 395 HG3 0.32 0.11 -0.45 -0.04 2.39 2.34 2aepA1 GLN 395 HE21 -0.23 0.58 0.09 -0.04 6.97 7.38 2aepA1 GLN 395 HE22 0.12 0.01 -0.03 -0.04 7.69 7.75 2aepA1 VAL 396 H 0.19 0.14 0.12 -0.55 8.24 8.15 2aepA1 VAL 396 HA 0.15 0.15 0.94 -0.75 4.13 4.62 2aepA1 VAL 396 HB 0.13 0.07 0.19 -0.04 2.12 2.47 2aepA1 VAL 396 HG13 0.12 -0.01 -0.27 -0.04 0.97 0.77 2aepA1 VAL 396 HG23 0.10 -0.00 0.00 -0.04 0.95 1.01 2aepA1 ILE 397 H 0.21 0.64 0.31 -0.55 8.25 8.86 2aepA1 ILE 397 HA 0.22 0.13 0.64 -0.75 4.18 4.42 2aepA1 ILE 397 HB 0.30 0.01 -0.10 -0.04 1.89 2.07 2aepA1 ILE 397 HG12 0.19 0.04 -0.21 -0.04 1.49 1.47 2aepA1 ILE 397 HG13 0.33 0.01 -0.25 -0.04 1.21 1.27 2aepA1 ILE 397 HG23 -0.24 -0.00 -0.20 -0.04 0.93 0.44 2aepA1 ILE 397 HD13 -0.45 0.01 -0.30 -0.04 0.88 0.10 2aepA1 VAL 398 H 0.24 0.46 0.23 -0.55 8.24 8.62 2aepA1 VAL 398 HA 0.20 -0.01 0.72 -0.75 4.13 4.27 2aepA1 VAL 398 HB 0.24 -0.06 -0.05 -0.04 2.12 2.21 2aepA1 VAL 398 HG13 0.14 0.07 -0.25 -0.04 0.97 0.90 2aepA1 VAL 398 HG23 0.20 0.04 -0.34 -0.04 0.95 0.81 2aepA1 ASP 399 H 0.08 0.10 0.06 -0.55 8.40 8.09 2aepA1 ASP 399 HA 0.08 0.13 0.48 -0.75 4.63 4.56 2aepA1 ASP 399 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 2aepA1 ASP 399 HB3 0.02 0.09 0.09 -0.04 2.70 2.87 2aepA1 ARG 400 H 0.06 0.16 0.19 -0.55 8.46 8.31 2aepA1 ARG 400 HA 0.07 0.09 0.30 -0.75 4.34 4.04 2aepA1 ARG 400 HB2 0.05 0.03 0.14 -0.04 1.90 2.07 2aepA1 ARG 400 HB3 0.04 -0.02 0.06 -0.04 1.80 1.85 2aepA1 ARG 400 HG2 0.05 0.02 -0.13 -0.04 1.67 1.57 2aepA1 ARG 400 HG3 0.06 -0.00 -0.01 -0.04 1.67 1.68 2aepA1 ARG 400 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 2aepA1 ARG 400 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 2aepA1 GLY 401 H 0.04 -0.00 -0.30 -0.55 8.43 7.62 2aepA1 GLY 401 HA2 0.03 0.14 0.50 -0.51 4.01 4.17 2aepA1 GLY 401 HA3 0.03 -0.02 0.28 -0.51 4.01 3.79 2aepA1 ASN 402 H 0.07 0.57 -0.33 -0.55 8.53 8.29 2aepA1 ASN 402 HA 0.05 0.16 0.92 -0.75 4.76 5.13 2aepA1 ASN 402 HB2 0.08 0.03 -0.00 -0.04 2.88 2.95 2aepA1 ASN 402 HB3 0.08 -0.03 0.07 -0.04 2.79 2.88 2aepA1 ASN 402 HD21 0.03 0.05 -0.12 -0.04 7.03 6.94 2aepA1 ASN 402 HD22 0.04 -0.08 -0.15 -0.04 7.74 7.51 2aepA1 ARG 403 H 0.07 0.06 0.20 -0.55 8.46 8.23 2aepA1 ARG 403 HA 0.09 0.13 0.79 -0.75 4.34 4.60 2aepA1 ARG 403 HB2 0.08 -0.10 0.22 -0.04 1.90 2.06 2aepA1 ARG 403 HB3 0.09 0.22 0.21 -0.04 1.80 2.28 2aepA1 ARG 403 HG2 0.04 0.02 0.05 -0.04 1.67 1.74 2aepA1 ARG 403 HG3 0.04 -0.13 0.10 -0.04 1.67 1.64 2aepA1 ARG 403 HD2 -0.00 -0.10 0.03 -0.04 3.22 3.11 2aepA1 ARG 403 HD3 0.04 0.02 0.17 -0.04 3.22 3.41 2aepA1 SER 404 H 0.14 0.64 0.24 -0.55 8.46 8.94 2aepA1 SER 404 HA 0.15 0.11 0.85 -0.75 4.49 4.85 2aepA1 SER 404 HB2 0.24 0.01 0.15 -0.04 3.95 4.32 2aepA1 SER 404 HB3 0.24 -0.09 -0.19 -0.04 3.93 3.85 2aepA1 GLY 405 H 0.23 0.30 0.22 -0.55 8.43 8.63 2aepA1 GLY 405 HA2 0.20 -0.01 0.52 -0.51 4.01 4.20 2aepA1 GLY 405 HA3 0.18 0.02 0.43 -0.51 4.01 4.13 2aepA1 TYR 406 H 0.33 0.03 0.22 -0.55 8.29 8.32 2aepA1 TYR 406 HA 0.17 0.24 0.64 -0.75 4.56 4.86 2aepA1 TYR 406 HB2 0.23 -0.12 0.19 -0.04 3.06 3.31 2aepA1 TYR 406 HB3 0.26 0.15 0.06 -0.04 2.98 3.41 2aepA1 TYR 406 HD2 0.17 0.05 0.12 -0.04 7.15 7.45 2aepA1 TYR 406 HE2 0.13 0.06 0.12 -0.04 6.85 7.11 2aepA1 SER 407 H 0.19 0.55 0.20 -0.55 8.46 8.85 2aepA1 SER 407 HA -0.16 0.10 0.72 -0.75 4.49 4.40 2aepA1 SER 407 HB2 0.28 0.02 0.14 -0.04 3.95 4.35 2aepA1 SER 407 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 2aepA1 GLY 408 H -1.26 0.29 0.28 -0.55 8.43 7.20 2aepA1 GLY 408 HA2 0.21 0.18 0.39 -0.51 4.01 4.27 2aepA1 GLY 408 HA3 0.08 0.11 0.44 -0.51 4.01 4.12 2aepA1 ILE 409 H 0.12 0.18 0.24 -0.55 8.25 8.24 2aepA1 ILE 409 HA -0.31 0.24 0.99 -0.75 4.18 4.35 2aepA1 ILE 409 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 2aepA1 ILE 409 HG12 -0.28 0.01 -0.01 -0.04 1.49 1.18 2aepA1 ILE 409 HG13 -0.51 0.11 0.09 -0.04 1.21 0.86 2aepA1 ILE 409 HG23 0.18 -0.00 -0.15 -0.04 0.93 0.92 2aepA1 ILE 409 HD13 -0.18 -0.02 -0.13 -0.04 0.88 0.51 2aepA1 PHE 410 H -0.26 0.61 0.34 -0.55 8.34 8.48 2aepA1 PHE 410 HA 0.01 0.19 0.40 -0.75 4.62 4.47 2aepA1 PHE 410 HB2 0.12 -0.05 0.15 -0.04 3.15 3.34 2aepA1 PHE 410 HB3 0.16 0.22 0.18 -0.04 3.06 3.58 2aepA1 PHE 410 HD2 0.15 0.05 -0.31 -0.04 7.28 7.13 2aepA1 PHE 410 HE2 0.08 0.02 -0.28 -0.04 7.38 7.16 2aepA1 PHE 410 HZ 0.20 0.00 -0.21 -0.04 7.32 7.27 2aepA1 SER 411 H 0.08 0.22 0.26 -0.55 8.46 8.47 2aepA1 SER 411 HA -0.22 0.31 1.16 -0.75 4.49 4.98 2aepA1 SER 411 HB2 -0.50 -0.05 0.16 -0.04 3.95 3.52 2aepA1 SER 411 HB3 -0.24 0.04 0.09 -0.04 3.93 3.78 2aepA1 VAL 412 H -0.03 0.59 0.25 -0.55 8.24 8.50 2aepA1 VAL 412 HA 0.30 0.15 0.86 -0.75 4.13 4.68 2aepA1 VAL 412 HB -0.06 -0.06 0.01 -0.04 2.12 1.97 2aepA1 VAL 412 HG13 0.07 0.03 -0.20 -0.04 0.97 0.82 2aepA1 VAL 412 HG23 0.13 -0.00 -0.31 -0.04 0.95 0.72 2aepA1 GLU 413 H 0.17 0.20 0.12 -0.55 8.60 8.54 2aepA1 GLU 413 HA 0.12 0.07 0.73 -0.75 4.29 4.45 2aepA1 GLU 413 HB2 -0.29 -0.07 0.11 -0.04 2.09 1.80 2aepA1 GLU 413 HB3 -0.15 0.03 0.18 -0.04 1.99 2.00 2aepA1 GLU 413 HG2 -0.07 0.31 -0.17 -0.04 2.34 2.36 2aepA1 GLU 413 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.18 2aepA1 GLY 414 H 0.01 0.54 0.43 -0.55 8.43 8.87 2aepA1 GLY 414 HA2 -0.02 0.15 0.74 -0.51 4.01 4.37 2aepA1 GLY 414 HA3 -0.02 -0.07 0.42 -0.51 4.01 3.83 2aepA1 LYS 415 H -0.02 0.10 0.16 -0.55 8.42 8.10 2aepA1 LYS 415 HA -0.03 0.12 0.44 -0.75 4.32 4.09 2aepA1 LYS 415 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 2aepA1 LYS 415 HB3 -0.02 -0.07 0.15 -0.04 1.79 1.80 2aepA1 LYS 415 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 2aepA1 LYS 415 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2aepA1 LYS 415 HD2 -0.02 0.00 0.04 -0.04 1.69 1.68 2aepA1 LYS 415 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2aepA1 LYS 415 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2aepA1 LYS 415 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2aepA1 SER 416 H -0.02 -0.03 -0.04 -0.55 8.46 7.82 2aepA1 SER 416 HA -0.02 0.29 0.96 -0.75 4.49 4.96 2aepA1 SER 416 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2aepA1 SER 416 HB3 -0.02 0.00 -0.14 -0.04 3.93 3.73 2aepA1 CYS 417 H -0.01 0.05 -0.11 -0.55 8.50 7.88 2aepA1 CYS 417 HA 0.00 0.28 0.49 -0.75 4.58 4.59 2aepA1 CYS 417 HB2 -0.01 0.16 -0.21 -0.04 2.97 2.86 2aepA1 CYS 417 HB3 -0.01 0.10 -0.35 -0.04 2.97 2.66 2aepA1 ILE 418 H 0.02 0.76 0.13 -0.55 8.25 8.61 2aepA1 ILE 418 HA 0.08 0.13 0.99 -0.75 4.18 4.63 2aepA1 ILE 418 HB 0.06 0.03 0.06 -0.04 1.89 1.99 2aepA1 ILE 418 HG12 0.16 0.16 -0.15 -0.04 1.49 1.61 2aepA1 ILE 418 HG13 0.44 0.02 -0.01 -0.04 1.21 1.61 2aepA1 ILE 418 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 2aepA1 ILE 418 HD13 0.21 -0.05 -0.26 -0.04 0.88 0.73 2aepA1 ASN 419 H -0.04 0.66 0.32 -0.55 8.53 8.93 2aepA1 ASN 419 HA -0.19 0.10 0.73 -0.75 4.76 4.65 2aepA1 ASN 419 HB2 -0.12 -0.03 0.05 -0.04 2.88 2.74 2aepA1 ASN 419 HB3 -0.18 -0.02 0.05 -0.04 2.79 2.60 2aepA1 ASN 419 HD21 -0.21 0.59 0.02 -0.04 7.03 7.39 2aepA1 ASN 419 HD22 -0.23 -0.07 -0.06 -0.04 7.74 7.34 2aepA1 ARG 420 H -0.35 0.18 0.24 -0.55 8.46 7.98 2aepA1 ARG 420 HA -0.48 0.27 1.07 -0.75 4.34 4.45 2aepA1 ARG 420 HB2 -0.78 -0.07 0.09 -0.04 1.90 1.11 2aepA1 ARG 420 HB3 -0.93 0.08 0.00 -0.04 1.80 0.91 2aepA1 ARG 420 HG2 -0.76 -0.02 -0.07 -0.04 1.67 0.78 2aepA1 ARG 420 HG3 -2.27 0.01 -0.05 -0.04 1.67 -0.68 2aepA1 ARG 420 HD2 -0.92 0.01 -0.06 -0.04 3.22 2.21 2aepA1 ARG 420 HD3 -0.51 0.06 -0.21 -0.04 3.22 2.52 2aepA1 CYS 421 H -0.65 0.83 0.47 -0.55 8.50 8.60 2aepA1 CYS 421 HA -0.36 0.03 0.87 -0.75 4.58 4.36 2aepA1 CYS 421 HB2 -2.45 -0.03 -0.00 -0.04 2.97 0.44 2aepA1 CYS 421 HB3 -0.83 0.21 0.21 -0.04 2.97 2.52 2aepA1 PHE 422 H -0.59 0.54 0.34 -0.55 8.34 8.09 2aepA1 PHE 422 HA -0.29 0.23 0.77 -0.75 4.62 4.57 2aepA1 PHE 422 HB2 -0.93 0.14 0.06 -0.04 3.15 2.39 2aepA1 PHE 422 HB3 -1.68 -0.01 -0.18 -0.04 3.06 1.15 2aepA1 PHE 422 HD2 -0.54 0.07 -0.35 -0.04 7.28 6.43 2aepA1 PHE 422 HE2 -0.66 -0.02 -0.26 -0.04 7.38 6.41 2aepA1 PHE 422 HZ -0.32 -0.01 -0.22 -0.04 7.32 6.73 2aepA1 TYR 423 H -0.24 0.51 0.36 -0.55 8.29 8.37 2aepA1 TYR 423 HA 0.00 0.22 1.10 -0.75 4.56 5.13 2aepA1 TYR 423 HB2 0.10 0.01 -0.07 -0.04 3.06 3.06 2aepA1 TYR 423 HB3 0.13 -0.06 -0.10 -0.04 2.98 2.91 2aepA1 TYR 423 HD2 0.22 -0.02 -0.30 -0.04 7.15 7.01 2aepA1 TYR 423 HE2 0.25 0.05 -0.15 -0.04 6.85 6.96 2aepA1 VAL 424 H 0.16 0.61 0.34 -0.55 8.24 8.80 2aepA1 VAL 424 HA 0.01 0.30 0.98 -0.75 4.13 4.66 2aepA1 VAL 424 HB 0.00 -0.11 0.01 -0.04 2.12 1.99 2aepA1 VAL 424 HG13 -0.10 0.05 -0.18 -0.04 0.97 0.71 2aepA1 VAL 424 HG23 -0.42 -0.01 -0.26 -0.04 0.95 0.23 2aepA1 GLU 425 H 0.24 1.00 0.21 -0.55 8.60 9.50 2aepA1 GLU 425 HA 0.20 0.09 0.73 -0.75 4.29 4.57 2aepA1 GLU 425 HB2 0.33 0.06 0.08 -0.04 2.09 2.52 2aepA1 GLU 425 HB3 0.24 -0.09 0.17 -0.04 1.99 2.28 2aepA1 GLU 425 HG2 0.13 0.02 -0.33 -0.04 2.34 2.11 2aepA1 GLU 425 HG3 0.14 0.01 -0.03 -0.04 2.34 2.42 2aepA1 LEU 426 H 0.13 0.67 0.21 -0.55 8.37 8.84 2aepA1 LEU 426 HA 0.13 0.26 0.73 -0.75 4.35 4.72 2aepA1 LEU 426 HB2 0.12 -0.26 0.10 -0.04 1.64 1.55 2aepA1 LEU 426 HB3 0.12 -0.00 0.02 -0.04 1.64 1.74 2aepA1 LEU 426 HG 0.13 0.08 -0.30 -0.04 1.64 1.51 2aepA1 LEU 426 HD13 0.14 -0.06 -0.24 -0.04 0.93 0.73 2aepA1 LEU 426 HD23 0.13 0.06 -0.23 -0.04 0.89 0.81 2aepA1 ILE 427 H 0.12 0.65 0.09 -0.55 8.25 8.56 2aepA1 ILE 427 HA 0.12 0.13 0.53 -0.75 4.18 4.21 2aepA1 ILE 427 HB 0.09 0.04 0.20 -0.04 1.89 2.18 2aepA1 ILE 427 HG12 0.06 -0.02 0.01 -0.04 1.49 1.51 2aepA1 ILE 427 HG13 0.10 -0.01 -0.03 -0.04 1.21 1.24 2aepA1 ILE 427 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 2aepA1 ILE 427 HD13 0.05 -0.02 0.16 -0.04 0.88 1.03 2aepA1 ARG 428 H 0.20 0.69 0.38 -0.55 8.46 9.18 2aepA1 ARG 428 HA 0.10 0.14 0.87 -0.75 4.34 4.70 2aepA1 ARG 428 HB2 0.47 -0.03 -0.02 -0.04 1.90 2.27 2aepA1 ARG 428 HB3 0.29 -0.04 0.06 -0.04 1.80 2.07 2aepA1 ARG 428 HG2 0.17 0.08 -0.37 -0.04 1.67 1.51 2aepA1 ARG 428 HG3 0.20 -0.12 -0.11 -0.04 1.67 1.59 2aepA1 ARG 428 HD2 0.11 0.40 -0.05 -0.04 3.22 3.64 2aepA1 ARG 428 HD3 0.11 -0.18 -0.07 -0.04 3.22 3.05 2aepA1 GLY 429 H -0.07 0.05 0.16 -0.55 8.43 8.02 2aepA1 GLY 429 HA2 -0.53 0.01 0.33 -0.51 4.01 3.31 2aepA1 GLY 429 HA3 -0.38 0.23 0.61 -0.51 4.01 3.96 2aepA1 ARG 430 H -0.24 0.59 0.25 -0.55 8.46 8.51 2aepA1 ARG 430 HA -0.17 -0.04 -0.01 -0.75 4.34 3.36 2aepA1 ARG 430 HB2 -0.11 0.05 -0.06 -0.04 1.90 1.74 2aepA1 ARG 430 HB3 -0.10 -0.06 -0.01 -0.04 1.80 1.60 2aepA1 ARG 430 HG2 -0.24 -0.00 -0.07 -0.04 1.67 1.31 2aepA1 ARG 430 HG3 -0.35 0.22 0.04 -0.04 1.67 1.54 2aepA1 ARG 430 HD2 -0.09 -0.01 0.12 -0.04 3.22 3.20 2aepA1 ARG 430 HD3 -0.15 -0.08 0.05 -0.04 3.22 3.01 2aepA1 LYS 431 H -0.05 0.11 0.13 -0.55 8.42 8.06 2aepA1 LYS 431 HA -0.10 0.06 0.32 -0.75 4.32 3.85 2aepA1 LYS 431 HB2 -0.04 0.01 0.07 -0.04 1.87 1.86 2aepA1 LYS 431 HB3 -0.06 0.02 -0.07 -0.04 1.79 1.64 2aepA1 LYS 431 HG2 -0.04 0.00 0.03 -0.04 1.46 1.42 2aepA1 LYS 431 HG3 -0.04 0.02 0.07 -0.04 1.46 1.46 2aepA1 LYS 431 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 2aepA1 LYS 431 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2aepA1 LYS 431 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2aepA1 LYS 431 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2aepA1 GLN 432 H -0.07 0.18 0.01 -0.55 8.47 8.05 2aepA1 GLN 432 HA -0.10 0.04 0.31 -0.75 4.36 3.86 2aepA1 GLN 432 HB2 -0.06 -0.01 0.10 -0.04 2.15 2.14 2aepA1 GLN 432 HB3 -0.06 0.10 0.11 -0.04 2.02 2.13 2aepA1 GLN 432 HG2 -0.09 -0.02 -0.27 -0.04 2.40 1.98 2aepA1 GLN 432 HG3 -0.12 -0.03 0.01 -0.04 2.39 2.21 2aepA1 GLN 432 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.84 2aepA1 GLN 432 HE22 -0.08 -0.03 -0.05 -0.04 7.69 7.49 2aepA1 GLU 433 H -0.14 0.51 -0.28 -0.55 8.60 8.14 2aepA1 GLU 433 HA -0.15 0.13 0.91 -0.75 4.29 4.43 2aepA1 GLU 433 HB2 -0.19 -0.02 0.17 -0.04 2.09 2.00 2aepA1 GLU 433 HB3 -0.18 -0.08 0.04 -0.04 1.99 1.73 2aepA1 GLU 433 HG2 -0.09 0.05 -0.02 -0.04 2.34 2.24 2aepA1 GLU 433 HG3 -0.08 0.03 -0.13 -0.04 2.34 2.12 2aepA1 THR 434 H -0.20 0.17 0.09 -0.55 8.28 7.79 2aepA1 THR 434 HA -0.38 0.25 0.26 -0.75 4.39 3.77 2aepA1 THR 434 HB -0.37 0.01 0.13 -0.04 4.32 4.04 2aepA1 THR 434 HG23 -0.19 0.02 -0.05 -0.04 1.22 0.95 2aepA1 GLU 435 H -0.25 -0.03 -0.23 -0.55 8.60 7.55 2aepA1 GLU 435 HA -0.22 0.08 0.48 -0.75 4.29 3.87 2aepA1 GLU 435 HB2 -0.17 -0.03 -0.11 -0.04 2.09 1.73 2aepA1 GLU 435 HB3 -0.11 0.09 -0.03 -0.04 1.99 1.89 2aepA1 GLU 435 HG2 -0.08 -0.01 -0.07 -0.04 2.34 2.15 2aepA1 GLU 435 HG3 -0.12 0.04 0.00 -0.04 2.34 2.22 2aepA1 VAL 436 H -0.48 0.19 -0.29 -0.55 8.24 7.11 2aepA1 VAL 436 HA -0.26 0.16 0.87 -0.75 4.13 4.16 2aepA1 VAL 436 HB -1.16 -0.14 0.15 -0.04 2.12 0.93 2aepA1 VAL 436 HG13 -0.16 0.01 -0.20 -0.04 0.97 0.58 2aepA1 VAL 436 HG23 -1.62 0.02 -0.11 -0.04 0.95 -0.81 2aepA1 TRP 437 H 0.02 -0.01 0.17 -0.55 7.97 7.59 2aepA1 TRP 437 HA -0.17 0.31 1.05 -0.75 4.62 5.05 2aepA1 TRP 437 HB2 0.02 0.03 0.06 -0.04 3.23 3.30 2aepA1 TRP 437 HB3 -0.01 -0.07 0.19 -0.04 3.23 3.29 2aepA1 TRP 437 HD1 -0.02 -0.12 0.01 -0.04 7.22 7.05 2aepA1 TRP 437 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.12 2aepA1 TRP 437 HE3 -0.02 -0.05 0.07 -0.04 7.59 7.55 2aepA1 TRP 437 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2aepA1 TRP 437 HZ3 -0.02 -0.01 0.02 -0.04 7.13 7.08 2aepA1 TRP 437 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.12 2aepA1 TRP 438 H -0.70 -0.02 0.04 -0.55 7.97 6.74 2aepA1 TRP 438 HA 0.11 0.25 0.77 -0.75 4.62 4.99 2aepA1 TRP 438 HB2 0.08 0.03 0.07 -0.04 3.23 3.36 2aepA1 TRP 438 HB3 0.10 0.11 0.04 -0.04 3.23 3.44 2aepA1 TRP 438 HD1 0.11 0.06 0.00 -0.04 7.22 7.35 2aepA1 TRP 438 HE1 0.06 0.65 0.13 -0.04 10.20 11.00 2aepA1 TRP 438 HE3 0.05 0.05 -0.54 -0.04 7.59 7.11 2aepA1 TRP 438 HZ2 0.03 0.08 -0.10 -0.04 7.44 7.40 2aepA1 TRP 438 HZ3 0.04 -0.05 -0.33 -0.04 7.13 6.74 2aepA1 TRP 438 HH2 0.03 -0.08 -0.16 -0.04 7.19 6.93 2aepA1 THR 439 H 0.37 0.30 0.14 -0.55 8.28 8.55 2aepA1 THR 439 HA 0.27 0.20 0.72 -0.75 4.39 4.83 2aepA1 THR 439 HB 0.12 0.10 -0.23 -0.04 4.32 4.28 2aepA1 THR 439 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 2aepA1 SER 440 H 0.44 0.54 0.29 -0.55 8.46 9.19 2aepA1 SER 440 HA 0.15 0.52 0.73 -0.75 4.49 5.14 2aepA1 SER 440 HB2 0.05 0.02 -0.11 -0.04 3.95 3.87 2aepA1 SER 440 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 2aepA1 ASN 441 H 0.10 0.21 0.23 -0.55 8.53 8.52 2aepA1 ASN 441 HA 0.13 0.17 0.48 -0.75 4.76 4.80 2aepA1 ASN 441 HB2 0.12 -0.01 -0.09 -0.04 2.88 2.86 2aepA1 ASN 441 HB3 0.10 0.08 -0.24 -0.04 2.79 2.69 2aepA1 ASN 441 HD21 0.13 -0.05 -0.30 -0.04 7.03 6.77 2aepA1 ASN 441 HD22 0.12 0.41 -0.23 -0.04 7.74 8.00 2aepA1 SER 442 H 0.11 0.50 0.27 -0.55 8.46 8.80 2aepA1 SER 442 HA 0.07 0.20 0.78 -0.75 4.49 4.78 2aepA1 SER 442 HB2 0.05 -0.24 0.27 -0.04 3.95 3.99 2aepA1 SER 442 HB3 0.06 -0.18 0.11 -0.04 3.93 3.87 2aepA1 ILE 443 H 0.04 0.01 0.23 -0.55 8.25 7.98 2aepA1 ILE 443 HA 0.12 0.43 1.02 -0.75 4.18 5.00 2aepA1 ILE 443 HB 0.12 0.11 0.02 -0.04 1.89 2.10 2aepA1 ILE 443 HG12 -0.04 -0.09 -0.07 -0.04 1.49 1.25 2aepA1 ILE 443 HG13 -0.01 -0.08 -0.27 -0.04 1.21 0.81 2aepA1 ILE 443 HG23 0.08 0.01 -0.30 -0.04 0.93 0.68 2aepA1 ILE 443 HD13 -0.05 0.02 -0.20 -0.04 0.88 0.61 2aepA1 VAL 444 H 0.12 0.59 0.36 -0.55 8.24 8.76 2aepA1 VAL 444 HA 0.06 0.17 0.78 -0.75 4.13 4.38 2aepA1 VAL 444 HB 0.15 0.03 0.02 -0.04 2.12 2.29 2aepA1 VAL 444 HG13 0.13 0.02 -0.06 -0.04 0.97 1.03 2aepA1 VAL 444 HG23 0.19 0.01 0.08 -0.04 0.95 1.18 2aepA1 VAL 445 H 0.03 0.56 0.37 -0.55 8.24 8.64 2aepA1 VAL 445 HA 0.01 0.27 1.17 -0.75 4.13 4.82 2aepA1 VAL 445 HB 0.09 -0.12 0.03 -0.04 2.12 2.08 2aepA1 VAL 445 HG13 0.41 0.03 -0.19 -0.04 0.97 1.18 2aepA1 VAL 445 HG23 0.08 -0.02 -0.35 -0.04 0.95 0.62 2aepA1 PHE 446 H -0.42 0.64 0.36 -0.55 8.34 8.36 2aepA1 PHE 446 HA -0.20 0.14 0.86 -0.75 4.62 4.66 2aepA1 PHE 446 HB2 -1.10 -0.00 -0.04 -0.04 3.15 1.96 2aepA1 PHE 446 HB3 -0.26 0.00 -0.14 -0.04 3.06 2.62 2aepA1 PHE 446 HD2 -0.18 -0.08 -0.58 -0.04 7.28 6.40 2aepA1 PHE 446 HE2 -0.43 0.04 -0.17 -0.04 7.38 6.78 2aepA1 PHE 446 HZ -2.08 0.01 -0.12 -0.04 7.32 5.08 2aepA1 CYS 447 H -0.14 0.70 0.28 -0.55 8.50 8.79 2aepA1 CYS 447 HA -0.27 0.09 1.00 -0.75 4.58 4.65 2aepA1 CYS 447 HB2 -0.44 0.02 -0.01 -0.04 2.97 2.50 2aepA1 CYS 447 HB3 -0.39 0.11 -0.05 -0.04 2.97 2.60 2aepA1 GLY 448 H -0.10 0.58 0.32 -0.55 8.43 8.68 2aepA1 GLY 448 HA2 -0.38 0.15 0.54 -0.51 4.01 3.81 2aepA1 GLY 448 HA3 -0.25 -0.01 0.43 -0.51 4.01 3.68 2aepA1 THR 449 H -0.34 0.60 0.40 -0.55 8.28 8.39 2aepA1 THR 449 HA -0.11 0.10 0.66 -0.75 4.39 4.28 2aepA1 THR 449 HB -0.07 0.12 -0.11 -0.04 4.32 4.23 2aepA1 THR 449 HG23 0.03 0.04 -0.49 -0.04 1.22 0.77 2aepA1 SER 450 H -0.05 0.12 0.12 -0.55 8.46 8.10 2aepA1 SER 450 HA -0.03 0.12 0.74 -0.75 4.49 4.57 2aepA1 SER 450 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.97 2aepA1 SER 450 HB3 -0.04 0.17 0.06 -0.04 3.93 4.08 2aepA1 GLY 451 H 0.01 -0.04 -0.10 -0.55 8.43 7.76 2aepA1 GLY 451 HA2 0.01 0.16 0.60 -0.51 4.01 4.27 2aepA1 GLY 451 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 2aepA1 THR 452 H 0.04 0.13 0.13 -0.55 8.28 8.03 2aepA1 THR 452 HA -0.15 0.31 0.99 -0.75 4.39 4.78 2aepA1 THR 452 HB -0.13 0.01 0.12 -0.04 4.32 4.28 2aepA1 THR 452 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.98 2aepA1 TYR 453 H -0.39 0.32 0.21 -0.55 8.29 7.88 2aepA1 TYR 453 HA 0.09 0.04 0.59 -0.75 4.56 4.53 2aepA1 TYR 453 HB2 0.16 0.00 0.05 -0.04 3.06 3.23 2aepA1 TYR 453 HB3 0.09 0.07 -0.24 -0.04 2.98 2.86 2aepA1 TYR 453 HD2 0.11 0.12 -0.41 -0.04 7.15 6.93 2aepA1 TYR 453 HE2 0.10 0.01 -0.30 -0.04 6.85 6.63 2aepA1 GLY 454 H 0.33 0.10 0.07 -0.55 8.43 8.39 2aepA1 GLY 454 HA2 0.17 0.16 0.79 -0.51 4.01 4.62 2aepA1 GLY 454 HA3 0.20 -0.03 0.43 -0.51 4.01 4.10 2aepA1 THR 455 H 0.21 0.22 0.23 -0.55 8.28 8.39 2aepA1 THR 455 HA 0.34 0.23 0.91 -0.75 4.39 5.12 2aepA1 THR 455 HB 0.12 0.01 0.10 -0.04 4.32 4.51 2aepA1 THR 455 HG23 0.18 0.01 -0.13 -0.04 1.22 1.23 2aepA1 GLY 456 H 0.15 0.37 0.24 -0.55 8.43 8.64 2aepA1 GLY 456 HA2 -0.28 0.03 0.26 -0.51 4.01 3.50 2aepA1 GLY 456 HA3 -0.90 0.09 0.50 -0.51 4.01 3.20 2aepA1 SER 457 H -1.09 0.32 0.13 -0.55 8.46 7.27 2aepA1 SER 457 HA -0.08 0.22 0.29 -0.75 4.49 4.16 2aepA1 SER 457 HB2 -0.09 0.07 -0.04 -0.04 3.95 3.85 2aepA1 SER 457 HB3 -0.19 0.02 0.05 -0.04 3.93 3.78 2aepA1 TRP 458 H 0.41 0.63 0.19 -0.55 7.97 8.64 2aepA1 TRP 458 HA 0.10 0.19 0.90 -0.75 4.62 5.06 2aepA1 TRP 458 HB2 0.21 0.05 0.15 -0.04 3.23 3.60 2aepA1 TRP 458 HB3 0.14 -0.01 0.12 -0.04 3.23 3.44 2aepA1 TRP 458 HD1 0.09 0.01 -0.02 -0.04 7.22 7.26 2aepA1 TRP 458 HE1 0.08 0.01 -0.05 -0.04 10.20 10.20 2aepA1 TRP 458 HE3 0.19 0.29 -0.05 -0.04 7.59 7.97 2aepA1 TRP 458 HZ2 0.15 0.03 -0.10 -0.04 7.44 7.47 2aepA1 TRP 458 HZ3 0.21 0.24 -0.13 -0.04 7.13 7.41 2aepA1 TRP 458 HH2 0.26 -0.01 -0.33 -0.04 7.19 7.07 2aepA1 PRO 459 HA 0.16 0.20 0.47 -0.51 4.44 4.76 2aepA1 PRO 459 HB2 0.09 -0.10 0.08 -0.04 2.28 2.30 2aepA1 PRO 459 HB3 0.10 -0.00 0.05 -0.04 2.02 2.12 2aepA1 PRO 459 HG2 0.06 0.05 -0.11 -0.04 2.03 1.99 2aepA1 PRO 459 HG3 0.04 0.02 -0.04 -0.04 2.03 2.01 2aepA1 PRO 459 HD2 0.03 0.23 -0.04 -0.04 3.68 3.86 2aepA1 PRO 459 HD3 0.02 -0.04 -0.32 -0.04 3.65 3.27 2aepA1 ASP 460 H 0.11 0.16 0.12 -0.55 8.40 8.25 2aepA1 ASP 460 HA 0.11 0.05 0.26 -0.75 4.63 4.29 2aepA1 ASP 460 HB2 0.11 0.12 0.06 -0.04 2.71 2.96 2aepA1 ASP 460 HB3 0.10 -0.00 0.13 -0.04 2.70 2.89 2aepA1 GLY 461 H 0.08 0.05 -0.09 -0.55 8.43 7.93 2aepA1 GLY 461 HA2 0.06 0.02 0.18 -0.51 4.01 3.75 2aepA1 GLY 461 HA3 0.06 0.20 0.31 -0.51 4.01 4.08 2aepA1 ALA 462 H 0.08 -0.02 -0.35 -0.55 8.40 7.57 2aepA1 ALA 462 HA 0.07 0.14 0.57 -0.75 4.34 4.36 2aepA1 ALA 462 HB3 0.12 -0.01 -0.21 -0.04 1.41 1.28 2aepA1 ASP 463 H 0.06 0.23 0.07 -0.55 8.40 8.22 2aepA1 ASP 463 HA 0.04 0.11 0.75 -0.75 4.63 4.77 2aepA1 ASP 463 HB2 0.04 0.11 0.07 -0.04 2.71 2.88 2aepA1 ASP 463 HB3 0.05 0.03 0.17 -0.04 2.70 2.90 2aepA1 ILE 464 H 0.04 0.25 0.04 -0.55 8.25 8.03 2aepA1 ILE 464 HA 0.10 0.09 0.25 -0.75 4.18 3.86 2aepA1 ILE 464 HB 0.01 0.02 0.09 -0.04 1.89 1.97 2aepA1 ILE 464 HG12 -0.13 -0.04 -0.02 -0.04 1.49 1.25 2aepA1 ILE 464 HG13 -0.13 0.04 -0.07 -0.04 1.21 1.01 2aepA1 ILE 464 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 2aepA1 ILE 464 HD13 -0.11 0.01 -0.03 -0.04 0.88 0.71 2aepA1 ASN 465 H 0.02 0.02 -0.39 -0.55 8.53 7.63 2aepA1 ASN 465 HA 0.01 0.19 0.46 -0.75 4.76 4.66 2aepA1 ASN 465 HB2 0.01 -0.03 0.01 -0.04 2.88 2.82 2aepA1 ASN 465 HB3 0.01 0.06 0.10 -0.04 2.79 2.92 2aepA1 ASN 465 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2aepA1 ASN 465 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2aepA1 LEU 466 H 0.06 0.50 -0.36 -0.55 8.37 8.03 2aepA1 LEU 466 HA 0.04 0.20 0.88 -0.75 4.35 4.73 2aepA1 LEU 466 HB2 0.06 0.04 0.06 -0.04 1.64 1.75 2aepA1 LEU 466 HB3 0.04 0.02 0.12 -0.04 1.64 1.78 2aepA1 LEU 466 HG 0.03 -0.14 -0.09 -0.04 1.64 1.40 2aepA1 LEU 466 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2aepA1 LEU 466 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 2aepA1 MET 467 H 0.11 0.19 -0.28 -0.55 8.47 7.95 2aepA1 MET 467 HA 0.14 0.08 0.35 -0.75 4.52 4.34 2aepA1 MET 467 HB2 0.30 0.06 -0.08 -0.04 2.15 2.39 2aepA1 MET 467 HB3 0.52 0.16 -0.11 -0.04 2.03 2.56 2aepA1 MET 467 HG2 0.20 0.07 -0.19 -0.04 2.63 2.66 2aepA1 MET 467 HG3 0.50 -0.11 -0.17 -0.04 2.56 2.74 2aepA1 MET 467 HE3 -0.00 0.04 -0.11 -0.04 2.10 1.99 2aepA1 PRO 468 HA 0.14 0.03 0.54 -0.51 4.44 4.64 2aepA1 PRO 468 HB2 0.14 0.06 -0.08 -0.04 2.28 2.35 2aepA1 PRO 468 HB3 0.08 -0.00 0.12 -0.04 2.02 2.18 2aepA1 PRO 468 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 2aepA1 PRO 468 HG3 0.03 0.10 0.17 -0.04 2.03 2.29 2aepA1 PRO 468 HD2 0.11 0.01 0.16 -0.04 3.68 3.93 2aepA1 PRO 468 HD3 0.07 0.21 0.29 -0.04 3.65 4.19 2aepA1 ILE 469 H 0.20 0.09 0.08 -0.55 8.25 8.07 2aepA1 ILE 469 HA 0.27 0.19 0.35 -0.75 4.18 4.24 2aepA1 ILE 469 HB 0.31 -0.03 0.15 -0.04 1.89 2.28 2aepA1 ILE 469 HG12 0.17 -0.02 0.11 -0.04 1.49 1.72 2aepA1 ILE 469 HG13 0.26 -0.04 0.08 -0.04 1.21 1.46 2aepA1 ILE 469 HG23 0.10 0.05 0.05 -0.04 0.93 1.09 2aepA1 ILE 469 HD13 0.27 0.01 0.04 -0.04 0.88 1.16