============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 3 1.000 67.169 84.256 67.557 -99.200 -91.000 PHE 5 1.000 69.554 82.747 60.265 -99.200 -91.000 PHE 9 1.000 72.698 81.663 56.401 -99.200 -91.000 TRP 11 1.040 68.511 79.092 54.984 -99.200 -91.000 TRP6 11 1.020 69.076 78.768 57.257 -99.200 -91.000 TYR 18 0.840 83.023 53.610 52.230 -99.200 -91.000 TYR 24 0.840 82.039 46.763 47.677 -99.200 -91.000 TRP 34 1.040 87.291 55.946 55.467 -99.200 -91.000 TRP6 34 1.020 86.470 55.122 57.533 -99.200 -91.000 PHE 37 1.000 89.859 51.904 59.681 -99.200 -91.000 HIS 39 0.900 85.244 45.753 52.353 -99.200 -91.000 PHE 45 1.000 78.431 48.613 66.878 -99.200 -91.000 TYR 57 0.840 76.669 54.449 41.054 -99.200 -91.000 HIS 58 0.900 72.416 51.338 42.232 -99.200 -91.000 TYR 60 0.840 70.816 59.708 40.303 -99.200 -91.000 TYR 75 0.840 73.484 66.760 48.087 -99.200 -91.000 PHE 77 1.000 78.167 66.911 44.721 -99.200 -91.000 TRP 81 1.040 91.349 60.210 43.499 -99.200 -91.000 TRP6 81 1.020 92.966 60.996 45.041 -99.200 -91.000 PHE 85 1.000 91.686 60.326 37.006 -99.200 -91.000 TYR 99 0.840 76.431 58.868 41.253 -99.200 -91.000 TYR 100 0.840 80.364 61.564 41.646 -99.200 -91.000 HIS 101 0.900 79.220 65.379 33.598 -99.200 -91.000 PHE 115 1.000 79.628 75.079 49.241 -99.200 -91.000 TYR 119 0.840 90.906 62.858 50.392 -99.200 -91.000 HIS 120 0.900 83.640 63.792 53.811 -99.200 -91.000 TRP 121 1.040 87.469 62.341 55.562 -99.200 -91.000 TRP6 121 1.020 86.264 61.817 57.511 -99.200 -91.000 TRP 133 1.040 96.131 61.999 51.252 -99.200 -91.000 TRP6 133 1.020 96.384 63.588 49.530 -99.200 -91.000 PHE 142 1.000 92.968 66.562 45.770 -99.200 -91.000 PHE 145 1.000 89.125 63.439 42.588 -99.200 -91.000 PHE 150 1.000 89.332 72.303 40.299 -99.200 -91.000 PHE 153 1.000 81.097 66.910 36.933 -99.200 -91.000 HIS 154 0.900 84.210 76.552 33.318 -99.200 -91.000 HIS 159 0.900 78.689 78.140 45.743 -99.200 -91.000 TRP 160 1.040 84.333 74.222 42.065 -99.200 -91.000 TRP6 160 1.020 84.355 72.187 40.861 -99.200 -91.000 PHE 163 1.000 92.936 67.705 50.290 -99.200 -91.000 TRP 167 1.040 92.743 67.196 64.476 -99.200 -91.000 TRP6 167 1.020 91.466 65.440 65.380 -99.200 -91.000 PHE 171 1.000 97.724 66.210 63.160 -99.200 -91.000 HIS 179 0.900 87.282 58.691 61.224 -99.200 -91.000 HIS 194 0.900 104.324 70.477 54.100 -99.200 -91.000 HIS 195 0.900 103.757 64.813 51.859 -99.200 -91.000 HIS 200 0.900 93.762 74.483 49.789 -99.200 -91.000 PHE 207 1.000 88.008 77.113 41.044 -99.200 -91.000 TRP 224 1.040 85.825 77.692 71.825 -99.200 -91.000 TRP6 224 1.020 87.536 79.032 70.899 -99.200 -91.000 TYR 228 0.840 87.787 71.988 86.306 -99.200 -91.000 HIS 245 0.900 90.307 69.307 65.961 -99.200 -91.000 TRP 248 1.040 100.107 72.243 62.974 -99.200 -91.000 TRP6 248 1.020 100.856 70.591 61.525 -99.200 -91.000 PHE 249 1.000 95.293 70.470 59.146 -99.200 -91.000 TYR 254 0.840 92.827 82.328 55.231 -99.200 -91.000 TYR 258 0.840 102.697 73.389 58.752 -99.200 -91.000 PHE 261 1.000 100.326 76.598 70.043 -99.200 -91.000 TRP 265 1.040 102.787 69.180 71.959 -99.200 -91.000 TRP6 265 1.020 102.819 69.577 74.293 -99.200 -91.000 PHE 266 1.000 102.338 68.240 66.587 -99.200 -91.000 TYR 294 0.840 80.708 74.056 67.437 -99.200 -91.000 TYR 295 0.840 79.596 67.655 63.449 -99.200 -91.000 PHE 302 1.000 100.160 69.597 81.682 -99.200 -91.000 PHE 308 1.000 98.283 64.032 69.041 -99.200 -91.000 TRP 325 1.040 80.449 63.485 69.821 -99.200 -91.000 TRP6 325 1.020 80.296 63.946 67.517 -99.200 -91.000 TYR 333 0.840 79.303 85.139 69.881 -99.200 -91.000 HIS 337 0.900 82.853 87.344 67.391 -99.200 -91.000 TYR 338 0.840 91.233 80.876 67.700 -99.200 -91.000 TYR 342 0.840 93.766 82.167 60.525 -99.200 -91.000 TYR 348 0.840 79.752 79.871 51.712 -99.200 -91.000 TYR 373 0.840 73.779 70.077 67.654 -99.200 -91.000 HIS 377 0.900 74.820 73.852 67.950 -99.200 -91.000 HIS 382 0.900 70.073 86.924 63.953 -99.200 -91.000 HIS 386 0.900 71.842 90.377 62.488 -99.200 -91.000 HIS 390 0.900 82.098 89.833 55.596 -99.200 -91.000 TYR 394 0.840 73.154 75.038 59.998 -99.200 -91.000 TRP 397 1.040 77.009 65.013 59.017 -99.200 -91.000 TRP6 397 1.020 77.909 64.865 56.835 -99.200 -91.000 PHE 403 1.000 80.618 52.886 57.158 -99.200 -91.000 TRP 405 1.040 82.942 58.967 58.357 -99.200 -91.000 TRP6 405 1.020 83.627 58.414 56.164 -99.200 -91.000 TYR 409 0.840 75.403 51.423 57.310 -99.200 -91.000 PHE 413 1.000 76.248 62.562 63.606 -99.200 -91.000 HIS 417 0.900 64.623 55.736 59.916 -99.200 -91.000 PHE 420 1.000 71.181 52.857 57.087 -99.200 -91.000 TYR 431 0.840 62.189 66.932 54.605 -99.200 -91.000 TYR 432 0.840 57.918 66.526 57.215 -99.200 -91.000 TRP 433 1.040 62.535 73.641 63.491 -99.200 -91.000 TRP6 433 1.020 64.875 73.787 63.219 -99.200 -91.000 TYR 434 0.840 67.663 73.053 57.522 -99.200 -91.000 TRP 442 1.040 60.708 84.652 59.006 -99.200 -91.000 TRP6 442 1.020 59.223 84.022 60.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bgaA1 THR 2 HA -0.18 -0.10 0.25 -0.75 4.39 3.61 1bgaA1 THR 2 HB -0.13 -0.07 -0.06 -0.04 4.32 4.01 1bgaA1 THR 2 HG23 -0.63 0.03 -0.07 -0.04 1.22 0.52 1bgaA1 ILE 3 H -0.33 0.12 0.13 -0.55 8.25 7.62 1bgaA1 ILE 3 HA 0.03 0.27 0.98 -0.75 4.18 4.71 1bgaA1 ILE 3 HB -0.22 -0.06 0.13 -0.04 1.89 1.70 1bgaA1 ILE 3 HG12 0.10 0.06 -0.05 -0.04 1.49 1.57 1bgaA1 ILE 3 HG13 -0.04 -0.03 -0.15 -0.04 1.21 0.95 1bgaA1 ILE 3 HG23 -0.22 -0.01 -0.20 -0.04 0.93 0.46 1bgaA1 ILE 3 HD13 -0.26 -0.01 -0.05 -0.04 0.88 0.52 1bgaA1 PHE 4 H 0.26 0.93 0.26 -0.55 8.34 9.23 1bgaA1 PHE 4 HA -0.60 0.14 0.90 -0.75 4.62 4.31 1bgaA1 PHE 4 HB2 -0.03 -0.09 0.13 -0.04 3.15 3.12 1bgaA1 PHE 4 HB3 -0.86 0.04 -0.00 -0.04 3.06 2.20 1bgaA1 PHE 4 HD2 -0.32 0.06 -0.18 -0.04 7.28 6.80 1bgaA1 PHE 4 HE2 -0.05 0.00 -0.12 -0.04 7.38 7.17 1bgaA1 PHE 4 HZ -0.05 -0.03 -0.11 -0.04 7.32 7.10 1bgaA1 GLN 5 H -0.11 0.16 0.06 -0.55 8.47 8.03 1bgaA1 GLN 5 HA 0.34 0.12 0.82 -0.75 4.36 4.89 1bgaA1 GLN 5 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.08 1bgaA1 GLN 5 HB3 0.05 -0.05 0.13 -0.04 2.02 2.11 1bgaA1 GLN 5 HG2 0.06 -0.10 -0.02 -0.04 2.40 2.30 1bgaA1 GLN 5 HG3 0.16 0.19 -0.21 -0.04 2.39 2.49 1bgaA1 GLN 5 HE21 0.36 0.04 -0.00 -0.04 6.97 7.33 1bgaA1 GLN 5 HE22 0.29 0.34 0.13 -0.04 7.69 8.40 1bgaA1 PHE 6 H 0.54 0.63 0.36 -0.55 8.34 9.31 1bgaA1 PHE 6 HA 0.12 0.11 0.82 -0.75 4.62 4.91 1bgaA1 PHE 6 HB2 0.28 0.22 0.04 -0.04 3.15 3.64 1bgaA1 PHE 6 HB3 -0.18 0.03 0.04 -0.04 3.06 2.91 1bgaA1 PHE 6 HD2 -0.51 0.06 -0.13 -0.04 7.28 6.65 1bgaA1 PHE 6 HE2 -0.11 -0.08 -0.15 -0.04 7.38 7.00 1bgaA1 PHE 6 HZ 0.05 0.10 -0.04 -0.04 7.32 7.39 1bgaA1 PRO 7 HA 0.14 0.03 0.53 -0.51 4.44 4.62 1bgaA1 PRO 7 HB2 0.20 -0.03 0.03 -0.04 2.28 2.44 1bgaA1 PRO 7 HB3 0.10 0.01 0.09 -0.04 2.02 2.18 1bgaA1 PRO 7 HG2 0.08 0.11 0.08 -0.04 2.03 2.25 1bgaA1 PRO 7 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1bgaA1 PRO 7 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1bgaA1 PRO 7 HD3 -0.06 0.13 0.21 -0.04 3.65 3.89 1bgaA1 GLN 8 H 0.12 0.09 0.20 -0.55 8.47 8.34 1bgaA1 GLN 8 HA 0.17 0.15 0.40 -0.75 4.36 4.32 1bgaA1 GLN 8 HB2 0.10 0.00 0.17 -0.04 2.15 2.38 1bgaA1 GLN 8 HB3 0.09 -0.09 0.15 -0.04 2.02 2.13 1bgaA1 GLN 8 HG2 0.07 -0.05 -0.01 -0.04 2.40 2.37 1bgaA1 GLN 8 HG3 0.09 0.06 -0.28 -0.04 2.39 2.22 1bgaA1 GLN 8 HE21 0.10 0.01 0.06 -0.04 6.97 7.10 1bgaA1 GLN 8 HE22 0.11 0.06 0.10 -0.04 7.69 7.91 1bgaA1 ASP 9 H 0.12 -0.02 -0.24 -0.55 8.40 7.71 1bgaA1 ASP 9 HA 0.11 0.28 0.86 -0.75 4.63 5.13 1bgaA1 ASP 9 HB2 0.07 -0.04 0.03 -0.04 2.71 2.73 1bgaA1 ASP 9 HB3 0.07 0.02 0.13 -0.04 2.70 2.88 1bgaA1 PHE 10 H 0.25 0.54 -0.37 -0.55 8.34 8.20 1bgaA1 PHE 10 HA -0.10 0.07 0.35 -0.75 4.62 4.18 1bgaA1 PHE 10 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 1bgaA1 PHE 10 HB3 -0.18 0.04 -0.00 -0.04 3.06 2.88 1bgaA1 PHE 10 HD2 -1.20 0.04 -0.18 -0.04 7.28 5.89 1bgaA1 PHE 10 HE2 -1.12 -0.01 -0.26 -0.04 7.38 5.94 1bgaA1 PHE 10 HZ -0.20 -0.08 -0.33 -0.04 7.32 6.66 1bgaA1 MET 11 H -0.83 0.49 0.40 -0.55 8.47 7.98 1bgaA1 MET 11 HA -0.13 0.18 0.88 -0.75 4.52 4.70 1bgaA1 MET 11 HB2 -0.06 0.13 0.08 -0.04 2.15 2.26 1bgaA1 MET 11 HB3 -0.18 -0.13 0.16 -0.04 2.03 1.84 1bgaA1 MET 11 HG2 -0.04 -0.08 -0.32 -0.04 2.63 2.15 1bgaA1 MET 11 HG3 0.00 0.08 -0.08 -0.04 2.56 2.52 1bgaA1 MET 11 HE3 0.07 0.02 -0.08 -0.04 2.10 2.08 1bgaA1 TRP 12 H 0.12 0.29 0.25 -0.55 7.97 8.08 1bgaA1 TRP 12 HA 0.06 0.14 0.93 -0.75 4.62 5.00 1bgaA1 TRP 12 HB2 -0.06 0.05 0.19 -0.04 3.23 3.36 1bgaA1 TRP 12 HB3 -0.11 -0.03 0.04 -0.04 3.23 3.09 1bgaA1 TRP 12 HD1 0.01 0.17 0.06 -0.04 7.22 7.42 1bgaA1 TRP 12 HE1 0.03 0.07 -0.05 -0.04 10.20 10.21 1bgaA1 TRP 12 HE3 0.31 0.02 0.03 -0.04 7.59 7.91 1bgaA1 TRP 12 HZ2 -1.05 0.04 -0.21 -0.04 7.44 6.17 1bgaA1 TRP 12 HZ3 -0.15 -0.09 -0.09 -0.04 7.13 6.76 1bgaA1 TRP 12 HH2 -1.10 -0.05 -0.14 -0.04 7.19 5.86 1bgaA1 GLY 13 H 0.43 0.52 0.45 -0.55 8.43 9.28 1bgaA1 GLY 13 HA2 0.20 0.14 0.73 -0.51 4.01 4.57 1bgaA1 GLY 13 HA3 0.13 0.05 0.35 -0.51 4.01 4.03 1bgaA1 THR 14 H 0.19 0.42 0.37 -0.55 8.28 8.71 1bgaA1 THR 14 HA 0.09 0.12 0.76 -0.75 4.39 4.60 1bgaA1 THR 14 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 1bgaA1 THR 14 HG23 0.16 0.01 -0.11 -0.04 1.22 1.24 1bgaA1 ALA 15 H -0.06 0.29 0.27 -0.55 8.40 8.35 1bgaA1 ALA 15 HA -0.02 0.40 1.03 -0.75 4.34 4.99 1bgaA1 ALA 15 HB3 0.26 0.00 -0.09 -0.04 1.41 1.54 1bgaA1 THR 16 H 0.00 0.71 0.34 -0.55 8.28 8.78 1bgaA1 THR 16 HA -0.42 0.07 0.64 -0.75 4.39 3.92 1bgaA1 THR 16 HB 0.02 -0.08 0.08 -0.04 4.32 4.29 1bgaA1 THR 16 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1bgaA1 ALA 17 H 0.03 0.26 0.17 -0.55 8.40 8.30 1bgaA1 ALA 17 HA -0.09 0.15 0.80 -0.75 4.34 4.44 1bgaA1 ALA 17 HB3 -0.58 0.04 0.01 -0.04 1.41 0.83 1bgaA1 ALA 18 H 0.09 0.21 0.09 -0.55 8.40 8.24 1bgaA1 ALA 18 HA 0.18 0.07 0.37 -0.75 4.34 4.20 1bgaA1 ALA 18 HB3 0.27 0.10 -0.03 -0.04 1.41 1.72 1bgaA1 TYR 19 H 0.22 0.14 -0.05 -0.55 8.29 8.04 1bgaA1 TYR 19 HA 0.02 0.15 0.34 -0.75 4.56 4.31 1bgaA1 TYR 19 HB2 0.16 -0.05 0.07 -0.04 3.06 3.21 1bgaA1 TYR 19 HB3 0.02 0.04 -0.01 -0.04 2.98 2.99 1bgaA1 TYR 19 HD2 -0.04 0.03 -0.08 -0.04 7.15 7.03 1bgaA1 TYR 19 HE2 -0.05 0.07 -0.09 -0.04 6.85 6.73 1bgaA1 GLN 20 H -0.19 0.09 -0.51 -0.55 8.47 7.32 1bgaA1 GLN 20 HA -0.41 0.13 0.64 -0.75 4.36 3.97 1bgaA1 GLN 20 HB2 -0.21 0.01 0.12 -0.04 2.15 2.03 1bgaA1 GLN 20 HB3 -0.28 -0.04 0.05 -0.04 2.02 1.71 1bgaA1 GLN 20 HG2 -1.45 0.23 0.08 -0.04 2.40 1.21 1bgaA1 GLN 20 HG3 -1.08 -0.13 -0.04 -0.04 2.39 1.10 1bgaA1 GLN 20 HE21 -0.06 -0.01 -0.10 -0.04 6.97 6.76 1bgaA1 GLN 20 HE22 -0.77 0.25 -0.01 -0.04 7.69 7.12 1bgaA1 ILE 21 H -0.06 0.28 -0.06 -0.55 8.25 7.86 1bgaA1 ILE 21 HA 0.01 0.16 1.16 -0.75 4.18 4.77 1bgaA1 ILE 21 HB 0.05 -0.02 -0.05 -0.04 1.89 1.84 1bgaA1 ILE 21 HG12 0.06 0.12 -0.05 -0.04 1.49 1.58 1bgaA1 ILE 21 HG13 0.10 -0.00 -0.08 -0.04 1.21 1.19 1bgaA1 ILE 21 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 1bgaA1 ILE 21 HD13 0.16 0.00 -0.15 -0.04 0.88 0.85 1bgaA1 GLU 22 H 0.04 0.58 0.22 -0.55 8.60 8.89 1bgaA1 GLU 22 HA 0.07 -0.19 0.48 -0.75 4.29 3.90 1bgaA1 GLU 22 HB2 0.07 0.08 0.03 -0.04 2.09 2.23 1bgaA1 GLU 22 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.93 1bgaA1 GLU 22 HG2 0.23 0.04 -0.11 -0.04 2.34 2.46 1bgaA1 GLU 22 HG3 0.20 -0.02 0.09 -0.04 2.34 2.56 1bgaA1 GLY 23 H 0.01 -0.21 0.09 -0.55 8.43 7.78 1bgaA1 GLY 23 HA2 -0.03 0.38 0.84 -0.51 4.01 4.68 1bgaA1 GLY 23 HA3 0.02 0.38 0.46 -0.51 4.01 4.36 1bgaA1 ALA 24 H -0.08 0.20 -0.29 -0.55 8.40 7.68 1bgaA1 ALA 24 HA -0.02 0.17 0.64 -0.75 4.34 4.38 1bgaA1 ALA 24 HB3 -0.55 0.02 -0.00 -0.04 1.41 0.83 1bgaA1 TYR 25 H 0.28 0.44 0.11 -0.55 8.29 8.57 1bgaA1 TYR 25 HA -0.02 0.07 0.30 -0.75 4.56 4.16 1bgaA1 TYR 25 HB2 0.12 -0.04 0.03 -0.04 3.06 3.13 1bgaA1 TYR 25 HB3 0.05 0.10 0.07 -0.04 2.98 3.15 1bgaA1 TYR 25 HD2 0.09 0.03 -0.01 -0.04 7.15 7.22 1bgaA1 TYR 25 HE2 0.12 0.03 -0.06 -0.04 6.85 6.89 1bgaA1 GLN 26 H -0.31 0.02 -0.28 -0.55 8.47 7.34 1bgaA1 GLN 26 HA -0.26 0.37 0.87 -0.75 4.36 4.58 1bgaA1 GLN 26 HB2 -0.38 -0.04 -0.02 -0.04 2.15 1.67 1bgaA1 GLN 26 HB3 -0.24 0.01 0.10 -0.04 2.02 1.85 1bgaA1 GLN 26 HG2 -0.41 0.07 -0.04 -0.04 2.40 1.98 1bgaA1 GLN 26 HG3 -1.67 -0.10 -0.26 -0.04 2.39 0.32 1bgaA1 GLN 26 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 1bgaA1 GLN 26 HE22 -0.12 0.01 -0.04 -0.04 7.69 7.50 1bgaA1 GLU 27 H -0.22 0.26 -0.22 -0.55 8.60 7.89 1bgaA1 GLU 27 HA -0.09 0.08 0.51 -0.75 4.29 4.03 1bgaA1 GLU 27 HB2 -0.15 -0.09 0.09 -0.04 2.09 1.90 1bgaA1 GLU 27 HB3 -0.46 0.08 0.05 -0.04 1.99 1.63 1bgaA1 GLU 27 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1bgaA1 GLU 27 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 1bgaA1 ASP 28 H -0.02 0.14 0.17 -0.55 8.40 8.14 1bgaA1 ASP 28 HA 0.02 0.03 0.34 -0.75 4.63 4.27 1bgaA1 ASP 28 HB2 0.04 0.09 -0.18 -0.04 2.71 2.62 1bgaA1 ASP 28 HB3 0.08 -0.05 0.13 -0.04 2.70 2.82 1bgaA1 GLY 29 H -0.03 0.13 -0.29 -0.55 8.43 7.70 1bgaA1 GLY 29 HA2 -0.02 0.01 0.21 -0.51 4.01 3.71 1bgaA1 GLY 29 HA3 0.01 0.00 0.41 -0.51 4.01 3.92 1bgaA1 ARG 30 H -0.06 0.36 -0.38 -0.55 8.46 7.82 1bgaA1 ARG 30 HA 0.03 0.12 0.53 -0.75 4.34 4.26 1bgaA1 ARG 30 HB2 -0.06 -0.01 -0.01 -0.04 1.90 1.78 1bgaA1 ARG 30 HB3 -0.07 0.00 -0.14 -0.04 1.80 1.56 1bgaA1 ARG 30 HG2 0.05 0.31 -0.24 -0.04 1.67 1.75 1bgaA1 ARG 30 HG3 0.08 -0.15 -0.31 -0.04 1.67 1.24 1bgaA1 ARG 30 HD2 0.02 -0.07 -0.12 -0.04 3.22 3.01 1bgaA1 ARG 30 HD3 0.05 0.03 -0.04 -0.04 3.22 3.23 1bgaA1 GLY 31 H 0.03 0.65 0.38 -0.55 8.43 8.95 1bgaA1 GLY 31 HA2 -0.00 0.09 0.77 -0.51 4.01 4.36 1bgaA1 GLY 31 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 1bgaA1 LEU 32 H 0.02 0.10 0.20 -0.55 8.37 8.13 1bgaA1 LEU 32 HA 0.10 0.12 0.54 -0.75 4.35 4.35 1bgaA1 LEU 32 HB2 0.03 -0.04 0.15 -0.04 1.64 1.74 1bgaA1 LEU 32 HB3 0.07 0.00 0.07 -0.04 1.64 1.74 1bgaA1 LEU 32 HG 0.07 0.05 0.05 -0.04 1.64 1.77 1bgaA1 LEU 32 HD13 0.10 0.01 -0.01 -0.04 0.93 1.00 1bgaA1 LEU 32 HD23 0.29 0.01 -0.04 -0.04 0.89 1.11 1bgaA1 SER 33 H 0.05 0.08 0.24 -0.55 8.46 8.28 1bgaA1 SER 33 HA -0.02 0.26 0.77 -0.75 4.49 4.74 1bgaA1 SER 33 HB2 0.09 0.01 -0.19 -0.04 3.95 3.81 1bgaA1 SER 33 HB3 0.07 0.15 -0.03 -0.04 3.93 4.07 1bgaA1 ILE 34 H 0.01 0.65 0.19 -0.55 8.25 8.55 1bgaA1 ILE 34 HA -0.05 0.10 0.40 -0.75 4.18 3.88 1bgaA1 ILE 34 HB -0.17 0.02 0.05 -0.04 1.89 1.75 1bgaA1 ILE 34 HG12 0.09 -0.05 0.22 -0.04 1.49 1.71 1bgaA1 ILE 34 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.01 1bgaA1 ILE 34 HG23 -0.07 0.06 -0.01 -0.04 0.93 0.88 1bgaA1 ILE 34 HD13 0.04 0.04 -0.11 -0.04 0.88 0.80 1bgaA1 TRP 35 H 0.12 0.03 -0.33 -0.55 7.97 7.24 1bgaA1 TRP 35 HA 0.06 0.16 0.60 -0.75 4.62 4.69 1bgaA1 TRP 35 HB2 -0.25 -0.05 0.01 -0.04 3.23 2.90 1bgaA1 TRP 35 HB3 -0.61 0.04 -0.09 -0.04 3.23 2.53 1bgaA1 TRP 35 HD1 0.13 0.15 -0.12 -0.04 7.22 7.33 1bgaA1 TRP 35 HE1 -0.21 0.08 -0.01 -0.04 10.20 10.03 1bgaA1 TRP 35 HE3 0.57 -0.03 0.02 -0.04 7.59 8.11 1bgaA1 TRP 35 HZ2 -0.89 0.05 0.04 -0.04 7.44 6.61 1bgaA1 TRP 35 HZ3 0.68 0.13 -0.18 -0.04 7.13 7.71 1bgaA1 TRP 35 HH2 0.18 0.07 0.04 -0.04 7.19 7.44 1bgaA1 ASP 36 H -0.08 0.10 -0.18 -0.55 8.40 7.69 1bgaA1 ASP 36 HA -0.20 0.03 0.41 -0.75 4.63 4.11 1bgaA1 ASP 36 HB2 0.03 0.08 0.20 -0.04 2.71 2.97 1bgaA1 ASP 36 HB3 0.03 0.09 0.01 -0.04 2.70 2.79 1bgaA1 THR 37 H -0.02 0.34 -0.14 -0.55 8.28 7.90 1bgaA1 THR 37 HA 0.06 0.07 0.24 -0.75 4.39 4.01 1bgaA1 THR 37 HB -0.01 0.08 0.12 -0.04 4.32 4.47 1bgaA1 THR 37 HG23 0.02 0.02 -0.10 -0.04 1.22 1.13 1bgaA1 PHE 38 H 0.05 0.42 -0.19 -0.55 8.34 8.07 1bgaA1 PHE 38 HA -0.12 0.09 0.28 -0.75 4.62 4.12 1bgaA1 PHE 38 HB2 -0.46 0.10 0.16 -0.04 3.15 2.91 1bgaA1 PHE 38 HB3 -0.40 -0.07 0.13 -0.04 3.06 2.67 1bgaA1 PHE 38 HD2 -0.46 -0.03 -0.15 -0.04 7.28 6.60 1bgaA1 PHE 38 HE2 -0.07 0.13 -0.12 -0.04 7.38 7.28 1bgaA1 PHE 38 HZ -0.05 0.24 -0.22 -0.04 7.32 7.25 1bgaA1 ALA 39 H 0.21 0.51 -0.12 -0.55 8.40 8.44 1bgaA1 ALA 39 HA 0.16 0.03 0.35 -0.75 4.34 4.12 1bgaA1 ALA 39 HB3 0.26 0.00 0.15 -0.04 1.41 1.78 1bgaA1 HIS 40 H -0.06 0.41 -0.43 -0.55 8.41 7.79 1bgaA1 HIS 40 HA 0.00 0.05 0.52 -0.75 4.63 4.45 1bgaA1 HIS 40 HB2 0.03 0.09 0.05 -0.04 3.26 3.38 1bgaA1 HIS 40 HB3 0.01 -0.08 0.12 -0.04 3.20 3.21 1bgaA1 HIS 40 HD2 -0.02 0.12 -0.19 -0.04 6.97 6.83 1bgaA1 HIS 40 HE1 -0.07 -0.08 -0.06 -0.04 7.75 7.50 1bgaA1 THR 41 H -0.03 0.43 -0.51 -0.55 8.28 7.62 1bgaA1 THR 41 HA -0.00 0.10 0.79 -0.75 4.39 4.52 1bgaA1 THR 41 HB -0.21 0.07 0.15 -0.04 4.32 4.29 1bgaA1 THR 41 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 1bgaA1 PRO 42 HA -0.02 -0.01 0.43 -0.51 4.44 4.33 1bgaA1 PRO 42 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 1bgaA1 PRO 42 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 1bgaA1 PRO 42 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1bgaA1 PRO 42 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1bgaA1 PRO 42 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1bgaA1 PRO 42 HD3 -0.00 0.28 0.31 -0.04 3.65 4.20 1bgaA1 GLY 43 H -0.03 0.09 0.18 -0.55 8.43 8.13 1bgaA1 GLY 43 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.76 1bgaA1 GLY 43 HA3 -0.03 0.15 0.56 -0.51 4.01 4.18 1bgaA1 LYS 44 H -0.14 0.47 -0.23 -0.55 8.42 7.96 1bgaA1 LYS 44 HA -0.20 0.15 0.58 -0.75 4.32 4.09 1bgaA1 LYS 44 HB2 -0.57 0.22 0.08 -0.04 1.87 1.57 1bgaA1 LYS 44 HB3 -1.86 -0.14 -0.11 -0.04 1.79 -0.36 1bgaA1 LYS 44 HG2 -0.31 0.07 -0.15 -0.04 1.46 1.02 1bgaA1 LYS 44 HG3 -0.78 -0.07 -0.01 -0.04 1.46 0.57 1bgaA1 LYS 44 HD2 -0.33 0.01 -0.04 -0.04 1.69 1.29 1bgaA1 LYS 44 HD3 -0.18 -0.00 -0.27 -0.04 1.68 1.19 1bgaA1 LYS 44 HE2 -0.09 0.01 -0.08 -0.04 2.99 2.79 1bgaA1 LYS 44 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1bgaA1 VAL 45 H -0.02 0.19 0.07 -0.55 8.24 7.93 1bgaA1 VAL 45 HA 0.24 0.22 0.90 -0.75 4.13 4.73 1bgaA1 VAL 45 HB 0.24 0.15 0.05 -0.04 2.12 2.51 1bgaA1 VAL 45 HG13 0.35 -0.01 -0.20 -0.04 0.97 1.07 1bgaA1 VAL 45 HG23 0.56 -0.04 -0.27 -0.04 0.95 1.16 1bgaA1 PHE 46 H 0.30 0.62 0.11 -0.55 8.34 8.82 1bgaA1 PHE 46 HA 0.06 0.00 0.37 -0.75 4.62 4.30 1bgaA1 PHE 46 HB2 0.07 0.11 0.17 -0.04 3.15 3.45 1bgaA1 PHE 46 HB3 0.05 -0.01 -0.12 -0.04 3.06 2.94 1bgaA1 PHE 46 HD2 0.05 -0.03 -0.02 -0.04 7.28 7.24 1bgaA1 PHE 46 HE2 0.04 -0.02 -0.00 -0.04 7.38 7.36 1bgaA1 PHE 46 HZ 0.04 -0.00 0.00 -0.04 7.32 7.31 1bgaA1 ASN 47 H -0.51 0.15 0.20 -0.55 8.53 7.83 1bgaA1 ASN 47 HA -0.37 0.03 0.36 -0.75 4.76 4.03 1bgaA1 ASN 47 HB2 -1.27 -0.02 -0.09 -0.04 2.88 1.46 1bgaA1 ASN 47 HB3 -0.30 0.12 -0.03 -0.04 2.79 2.54 1bgaA1 ASN 47 HD21 -0.10 -0.00 0.06 -0.04 7.03 6.95 1bgaA1 ASN 47 HD22 -0.26 -0.00 0.09 -0.04 7.74 7.53 1bgaA1 GLY 48 H -0.04 0.49 -0.36 -0.55 8.43 7.98 1bgaA1 GLY 48 HA2 0.03 0.10 0.30 -0.51 4.01 3.93 1bgaA1 GLY 48 HA3 -0.00 -0.01 0.43 -0.51 4.01 3.93 1bgaA1 ASP 49 H 0.10 0.33 -0.39 -0.55 8.40 7.90 1bgaA1 ASP 49 HA 0.16 0.03 0.40 -0.75 4.63 4.47 1bgaA1 ASP 49 HB2 0.29 0.02 0.02 -0.04 2.71 2.99 1bgaA1 ASP 49 HB3 0.34 -0.08 0.08 -0.04 2.70 3.00 1bgaA1 ASN 50 H 0.10 0.21 0.24 -0.55 8.53 8.54 1bgaA1 ASN 50 HA -0.44 0.14 0.47 -0.75 4.76 4.17 1bgaA1 ASN 50 HB2 -0.12 -0.16 0.10 -0.04 2.88 2.66 1bgaA1 ASN 50 HB3 0.06 0.37 -0.21 -0.04 2.79 2.97 1bgaA1 ASN 50 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1bgaA1 ASN 50 HD22 0.15 0.26 -0.15 -0.04 7.74 7.95 1bgaA1 GLY 51 H -0.47 0.20 0.07 -0.55 8.43 7.68 1bgaA1 GLY 51 HA2 -0.61 0.14 0.74 -0.51 4.01 3.77 1bgaA1 GLY 51 HA3 -1.38 0.16 0.36 -0.51 4.01 2.64 1bgaA1 ASN 52 H -0.26 0.15 -0.35 -0.55 8.53 7.53 1bgaA1 ASN 52 HA -0.36 -0.02 0.32 -0.75 4.76 3.95 1bgaA1 ASN 52 HB2 -0.13 0.01 0.02 -0.04 2.88 2.74 1bgaA1 ASN 52 HB3 -0.08 0.04 -0.05 -0.04 2.79 2.65 1bgaA1 ASN 52 HD21 -0.00 0.11 -0.04 -0.04 7.03 7.06 1bgaA1 ASN 52 HD22 -0.63 -0.15 -0.07 -0.04 7.74 6.85 1bgaA1 VAL 53 H -0.09 -0.01 -0.21 -0.55 8.24 7.39 1bgaA1 VAL 53 HA 0.02 0.23 0.91 -0.75 4.13 4.53 1bgaA1 VAL 53 HB -0.04 0.01 0.02 -0.04 2.12 2.06 1bgaA1 VAL 53 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 1bgaA1 VAL 53 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 1bgaA1 ALA 54 H -0.04 -0.02 0.01 -0.55 8.40 7.80 1bgaA1 ALA 54 HA 0.15 0.03 0.32 -0.75 4.34 4.09 1bgaA1 ALA 54 HB3 -0.06 0.09 -0.21 -0.04 1.41 1.19 1bgaA1 CYS 55 H 0.08 0.22 0.21 -0.55 8.50 8.46 1bgaA1 CYS 55 HA 0.15 0.15 0.69 -0.75 4.58 4.82 1bgaA1 CYS 55 HB2 0.07 -0.01 0.12 -0.04 2.97 3.11 1bgaA1 CYS 55 HB3 0.04 -0.00 0.12 -0.04 2.97 3.09 1bgaA1 ASP 56 H 0.05 0.56 0.02 -0.55 8.40 8.49 1bgaA1 ASP 56 HA 0.07 -0.07 0.49 -0.75 4.63 4.37 1bgaA1 ASP 56 HB2 0.08 0.10 -0.13 -0.04 2.71 2.73 1bgaA1 ASP 56 HB3 0.08 0.17 -0.05 -0.04 2.70 2.87 1bgaA1 SER 57 H 0.07 0.63 -0.10 -0.55 8.46 8.52 1bgaA1 SER 57 HA 0.10 0.09 0.29 -0.75 4.49 4.20 1bgaA1 SER 57 HB2 0.11 -0.07 -0.40 -0.04 3.95 3.55 1bgaA1 SER 57 HB3 0.15 0.01 -0.09 -0.04 3.93 3.96 1bgaA1 TYR 58 H 0.06 -0.19 -0.35 -0.55 8.29 7.26 1bgaA1 TYR 58 HA -0.44 0.12 0.41 -0.75 4.56 3.89 1bgaA1 TYR 58 HB2 -0.35 -0.16 -0.02 -0.04 3.06 2.48 1bgaA1 TYR 58 HB3 -0.64 0.08 -0.12 -0.04 2.98 2.26 1bgaA1 TYR 58 HD2 -0.99 -0.02 -0.11 -0.04 7.15 5.99 1bgaA1 TYR 58 HE2 -0.38 0.00 -0.04 -0.04 6.85 6.39 1bgaA1 HIS 59 H 0.05 0.29 -0.20 -0.55 8.41 8.01 1bgaA1 HIS 59 HA 0.07 0.21 0.85 -0.75 4.63 5.01 1bgaA1 HIS 59 HB2 0.05 0.12 0.11 -0.04 3.26 3.51 1bgaA1 HIS 59 HB3 0.03 0.01 0.08 -0.04 3.20 3.28 1bgaA1 HIS 59 HD2 0.12 0.05 -0.06 -0.04 6.97 7.04 1bgaA1 HIS 59 HE1 0.06 0.03 0.04 -0.04 7.75 7.84 1bgaA1 ARG 60 H 0.12 0.28 0.14 -0.55 8.46 8.45 1bgaA1 ARG 60 HA -0.07 0.20 0.83 -0.75 4.34 4.55 1bgaA1 ARG 60 HB2 0.03 0.07 0.01 -0.04 1.90 1.97 1bgaA1 ARG 60 HB3 -0.02 -0.07 0.17 -0.04 1.80 1.84 1bgaA1 ARG 60 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.57 1bgaA1 ARG 60 HG3 0.09 -0.05 -0.03 -0.04 1.67 1.64 1bgaA1 ARG 60 HD2 0.03 0.22 0.02 -0.04 3.22 3.46 1bgaA1 ARG 60 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1bgaA1 TYR 61 H 0.18 0.30 -0.35 -0.55 8.29 7.87 1bgaA1 TYR 61 HA -0.02 -0.02 0.27 -0.75 4.56 4.03 1bgaA1 TYR 61 HB2 -0.06 -0.01 -0.01 -0.04 3.06 2.93 1bgaA1 TYR 61 HB3 0.06 0.21 0.08 -0.04 2.98 3.29 1bgaA1 TYR 61 HD2 -0.01 0.06 -0.28 -0.04 7.15 6.87 1bgaA1 TYR 61 HE2 -0.04 0.07 -0.06 -0.04 6.85 6.78 1bgaA1 GLU 62 H -0.75 0.17 -0.32 -0.55 8.60 7.16 1bgaA1 GLU 62 HA -0.13 0.13 0.36 -0.75 4.29 3.89 1bgaA1 GLU 62 HB2 -0.28 -0.01 0.02 -0.04 2.09 1.78 1bgaA1 GLU 62 HB3 -0.17 0.05 -0.02 -0.04 1.99 1.82 1bgaA1 GLU 62 HG2 -0.28 0.06 -0.02 -0.04 2.34 2.05 1bgaA1 GLU 62 HG3 -1.29 -0.06 -0.01 -0.04 2.34 0.95 1bgaA1 GLU 63 H -0.14 0.23 -0.14 -0.55 8.60 8.00 1bgaA1 GLU 63 HA -0.07 0.09 0.49 -0.75 4.29 4.05 1bgaA1 GLU 63 HB2 -0.07 0.00 0.11 -0.04 2.09 2.09 1bgaA1 GLU 63 HB3 -0.07 0.14 0.18 -0.04 1.99 2.20 1bgaA1 GLU 63 HG2 -0.06 -0.02 -0.31 -0.04 2.34 1.92 1bgaA1 GLU 63 HG3 -0.05 -0.00 0.02 -0.04 2.34 2.27 1bgaA1 ASP 64 H -0.06 0.41 -0.12 -0.55 8.40 8.09 1bgaA1 ASP 64 HA -0.06 0.01 0.32 -0.75 4.63 4.15 1bgaA1 ASP 64 HB2 -0.05 0.12 0.05 -0.04 2.71 2.79 1bgaA1 ASP 64 HB3 -0.10 -0.05 -0.07 -0.04 2.70 2.45 1bgaA1 ILE 65 H -0.07 0.59 -0.21 -0.55 8.25 8.01 1bgaA1 ILE 65 HA -0.15 0.00 0.33 -0.75 4.18 3.61 1bgaA1 ILE 65 HB -0.03 0.06 0.07 -0.04 1.89 1.95 1bgaA1 ILE 65 HG12 -0.18 -0.03 -0.08 -0.04 1.49 1.16 1bgaA1 ILE 65 HG13 -0.08 0.02 0.01 -0.04 1.21 1.11 1bgaA1 ILE 65 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 1bgaA1 ILE 65 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.72 1bgaA1 ARG 66 H -0.05 0.38 -0.33 -0.55 8.46 7.90 1bgaA1 ARG 66 HA -0.02 0.08 0.42 -0.75 4.34 4.07 1bgaA1 ARG 66 HB2 -0.04 0.02 0.13 -0.04 1.90 1.97 1bgaA1 ARG 66 HB3 -0.04 0.12 0.25 -0.04 1.80 2.08 1bgaA1 ARG 66 HG2 -0.01 -0.02 -0.18 -0.04 1.67 1.42 1bgaA1 ARG 66 HG3 -0.01 0.00 0.03 -0.04 1.67 1.65 1bgaA1 ARG 66 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1bgaA1 ARG 66 HD3 -0.02 0.00 0.00 -0.04 3.22 3.16 1bgaA1 LEU 67 H -0.03 0.53 -0.11 -0.55 8.37 8.21 1bgaA1 LEU 67 HA 0.04 0.02 0.39 -0.75 4.35 4.05 1bgaA1 LEU 67 HB2 -0.02 0.12 0.18 -0.04 1.64 1.88 1bgaA1 LEU 67 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.54 1bgaA1 LEU 67 HG -0.05 0.16 0.04 -0.04 1.64 1.75 1bgaA1 LEU 67 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 1bgaA1 LEU 67 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.74 1bgaA1 MET 68 H -0.03 0.63 -0.10 -0.55 8.47 8.42 1bgaA1 MET 68 HA 0.03 0.01 0.50 -0.75 4.52 4.30 1bgaA1 MET 68 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.10 1bgaA1 MET 68 HB3 -0.07 -0.09 0.02 -0.04 2.03 1.85 1bgaA1 MET 68 HG2 -0.16 0.04 0.02 -0.04 2.63 2.49 1bgaA1 MET 68 HG3 -0.09 0.12 -0.21 -0.04 2.56 2.34 1bgaA1 MET 68 HE3 -0.76 -0.01 -0.27 -0.04 2.10 1.03 1bgaA1 LYS 69 H -0.01 0.31 -0.58 -0.55 8.42 7.58 1bgaA1 LYS 69 HA -0.01 0.16 0.50 -0.75 4.32 4.21 1bgaA1 LYS 69 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 1bgaA1 LYS 69 HB3 -0.01 0.12 0.23 -0.04 1.79 2.09 1bgaA1 LYS 69 HG2 -0.00 -0.08 0.03 -0.04 1.46 1.37 1bgaA1 LYS 69 HG3 -0.00 -0.06 -0.13 -0.04 1.46 1.22 1bgaA1 LYS 69 HD2 -0.01 -0.02 0.17 -0.04 1.69 1.79 1bgaA1 LYS 69 HD3 -0.00 0.13 0.12 -0.04 1.68 1.89 1bgaA1 LYS 69 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 1bgaA1 LYS 69 HE3 -0.00 -0.11 0.02 -0.04 2.99 2.86 1bgaA1 GLU 70 H 0.03 0.37 -0.09 -0.55 8.60 8.36 1bgaA1 GLU 70 HA 0.01 0.07 0.46 -0.75 4.29 4.07 1bgaA1 GLU 70 HB2 0.16 0.10 0.12 -0.04 2.09 2.43 1bgaA1 GLU 70 HB3 0.11 -0.08 0.06 -0.04 1.99 2.04 1bgaA1 GLU 70 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1bgaA1 GLU 70 HG3 0.03 0.26 0.10 -0.04 2.34 2.69 1bgaA1 LEU 71 H -0.03 0.21 -0.41 -0.55 8.37 7.60 1bgaA1 LEU 71 HA -0.42 -0.01 0.47 -0.75 4.35 3.64 1bgaA1 LEU 71 HB2 -0.25 -0.01 0.08 -0.04 1.64 1.43 1bgaA1 LEU 71 HB3 -0.12 0.17 0.04 -0.04 1.64 1.69 1bgaA1 LEU 71 HG -0.22 0.04 -0.12 -0.04 1.64 1.30 1bgaA1 LEU 71 HD13 -0.78 -0.04 0.05 -0.04 0.93 0.12 1bgaA1 LEU 71 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 1bgaA1 GLY 72 H -0.08 0.31 -0.63 -0.55 8.43 7.49 1bgaA1 GLY 72 HA2 -0.07 0.10 0.24 -0.51 4.01 3.78 1bgaA1 GLY 72 HA3 -0.14 0.05 0.38 -0.51 4.01 3.79 1bgaA1 ILE 73 H -0.07 0.09 -0.22 -0.55 8.25 7.50 1bgaA1 ILE 73 HA -0.00 0.03 0.34 -0.75 4.18 3.79 1bgaA1 ILE 73 HB -0.01 -0.03 -0.02 -0.04 1.89 1.78 1bgaA1 ILE 73 HG12 0.16 -0.17 -0.13 -0.04 1.49 1.32 1bgaA1 ILE 73 HG13 0.16 0.12 -0.19 -0.04 1.21 1.26 1bgaA1 ILE 73 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.73 1bgaA1 ILE 73 HD13 -0.01 0.01 -0.20 -0.04 0.88 0.65 1bgaA1 ARG 74 H 0.14 0.41 0.34 -0.55 8.46 8.80 1bgaA1 ARG 74 HA 0.07 0.30 0.97 -0.75 4.34 4.93 1bgaA1 ARG 74 HB2 0.10 -0.09 0.23 -0.04 1.90 2.10 1bgaA1 ARG 74 HB3 0.08 -0.03 0.12 -0.04 1.80 1.93 1bgaA1 ARG 74 HG2 0.10 0.08 0.04 -0.04 1.67 1.84 1bgaA1 ARG 74 HG3 0.18 -0.01 0.12 -0.04 1.67 1.92 1bgaA1 ARG 74 HD2 0.11 -0.07 0.21 -0.04 3.22 3.43 1bgaA1 ARG 74 HD3 0.10 -0.05 0.06 -0.04 3.22 3.29 1bgaA1 THR 75 H 0.12 0.37 0.31 -0.55 8.28 8.53 1bgaA1 THR 75 HA 0.13 0.21 0.78 -0.75 4.39 4.75 1bgaA1 THR 75 HB 0.16 0.06 -0.05 -0.04 4.32 4.44 1bgaA1 THR 75 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 1bgaA1 TYR 76 H 0.24 0.56 0.05 -0.55 8.29 8.59 1bgaA1 TYR 76 HA 0.08 0.11 0.89 -0.75 4.56 4.89 1bgaA1 TYR 76 HB2 0.06 0.07 -0.23 -0.04 3.06 2.92 1bgaA1 TYR 76 HB3 0.10 0.02 -0.07 -0.04 2.98 2.98 1bgaA1 TYR 76 HD2 -0.01 0.04 -0.15 -0.04 7.15 6.99 1bgaA1 TYR 76 HE2 -0.08 -0.09 -0.22 -0.04 6.85 6.42 1bgaA1 ARG 77 H -0.05 0.60 0.33 -0.55 8.46 8.79 1bgaA1 ARG 77 HA -0.07 0.41 1.05 -0.75 4.34 4.97 1bgaA1 ARG 77 HB2 -0.25 0.02 0.01 -0.04 1.90 1.64 1bgaA1 ARG 77 HB3 -0.07 -0.11 0.15 -0.04 1.80 1.73 1bgaA1 ARG 77 HG2 -0.05 -0.08 -0.18 -0.04 1.67 1.32 1bgaA1 ARG 77 HG3 -0.02 0.21 -0.04 -0.04 1.67 1.79 1bgaA1 ARG 77 HD2 -0.02 -0.06 -0.20 -0.04 3.22 2.89 1bgaA1 ARG 77 HD3 -0.38 0.03 -0.14 -0.04 3.22 2.68 1bgaA1 PHE 78 H -0.47 0.58 0.35 -0.55 8.34 8.25 1bgaA1 PHE 78 HA -0.20 0.11 0.70 -0.75 4.62 4.48 1bgaA1 PHE 78 HB2 -0.07 -0.08 -0.02 -0.04 3.15 2.94 1bgaA1 PHE 78 HB3 -0.74 0.04 -0.27 -0.04 3.06 2.05 1bgaA1 PHE 78 HD2 -0.18 0.11 -0.24 -0.04 7.28 6.92 1bgaA1 PHE 78 HE2 -0.22 -0.01 -0.13 -0.04 7.38 6.98 1bgaA1 PHE 78 HZ -0.32 0.07 -0.11 -0.04 7.32 6.92 1bgaA1 SER 79 H 0.13 -0.04 0.11 -0.55 8.46 8.12 1bgaA1 SER 79 HA -0.12 0.44 1.11 -0.75 4.49 5.16 1bgaA1 SER 79 HB2 0.14 0.12 -0.00 -0.04 3.95 4.17 1bgaA1 SER 79 HB3 0.10 0.05 0.06 -0.04 3.93 4.10 1bgaA1 VAL 80 H 0.02 0.62 0.26 -0.55 8.24 8.58 1bgaA1 VAL 80 HA -0.27 0.11 0.81 -0.75 4.13 4.02 1bgaA1 VAL 80 HB 0.13 0.10 0.14 -0.04 2.12 2.45 1bgaA1 VAL 80 HG13 -0.19 -0.01 -0.22 -0.04 0.97 0.51 1bgaA1 VAL 80 HG23 -0.36 0.03 -0.14 -0.04 0.95 0.45 1bgaA1 SER 81 H 0.39 0.21 0.08 -0.55 8.46 8.59 1bgaA1 SER 81 HA 0.28 0.02 0.65 -0.75 4.49 4.70 1bgaA1 SER 81 HB2 0.35 -0.04 0.03 -0.04 3.95 4.24 1bgaA1 SER 81 HB3 0.41 0.05 0.13 -0.04 3.93 4.49 1bgaA1 TRP 82 H 0.32 0.25 0.23 -0.55 7.97 8.22 1bgaA1 TRP 82 HA -0.69 0.08 0.40 -0.75 4.62 3.65 1bgaA1 TRP 82 HB2 -0.31 0.05 0.18 -0.04 3.23 3.11 1bgaA1 TRP 82 HB3 -0.09 0.16 0.22 -0.04 3.23 3.48 1bgaA1 TRP 82 HD1 -0.29 -0.19 0.01 -0.04 7.22 6.71 1bgaA1 TRP 82 HE1 -0.06 0.16 0.04 -0.04 10.20 10.30 1bgaA1 TRP 82 HE3 0.56 -0.06 -0.06 -0.04 7.59 7.98 1bgaA1 TRP 82 HZ2 -0.03 0.04 -0.26 -0.04 7.44 7.15 1bgaA1 TRP 82 HZ3 0.53 -0.04 -0.05 -0.04 7.13 7.53 1bgaA1 TRP 82 HH2 -0.08 0.04 -0.04 -0.04 7.19 7.07 1bgaA1 PRO 83 HA 0.02 0.20 0.06 -0.51 4.44 4.21 1bgaA1 PRO 83 HB2 0.03 0.29 -0.00 -0.04 2.28 2.56 1bgaA1 PRO 83 HB3 -0.06 -0.01 -0.09 -0.04 2.02 1.83 1bgaA1 PRO 83 HG2 0.13 0.02 -0.16 -0.04 2.03 1.98 1bgaA1 PRO 83 HG3 0.07 -0.09 -0.18 -0.04 2.03 1.79 1bgaA1 PRO 83 HD2 0.22 -0.11 0.03 -0.04 3.68 3.78 1bgaA1 PRO 83 HD3 0.05 0.29 0.12 -0.04 3.65 4.07 1bgaA1 ARG 84 H 0.21 0.41 -0.89 -0.55 8.46 7.64 1bgaA1 ARG 84 HA 0.11 0.14 0.73 -0.75 4.34 4.56 1bgaA1 ARG 84 HB2 0.35 0.28 0.09 -0.04 1.90 2.58 1bgaA1 ARG 84 HB3 0.28 -0.06 -0.04 -0.04 1.80 1.94 1bgaA1 ARG 84 HG2 0.07 0.08 -0.03 -0.04 1.67 1.75 1bgaA1 ARG 84 HG3 0.19 -0.11 -0.08 -0.04 1.67 1.63 1bgaA1 ARG 84 HD2 0.36 -0.02 0.01 -0.04 3.22 3.53 1bgaA1 ARG 84 HD3 0.14 0.05 -0.01 -0.04 3.22 3.36 1bgaA1 ILE 85 H 0.21 0.41 0.10 -0.55 8.25 8.43 1bgaA1 ILE 85 HA 0.04 0.09 0.78 -0.75 4.18 4.34 1bgaA1 ILE 85 HB 0.27 0.04 0.12 -0.04 1.89 2.28 1bgaA1 ILE 85 HG12 0.34 0.14 -0.03 -0.04 1.49 1.91 1bgaA1 ILE 85 HG13 0.50 0.01 -0.09 -0.04 1.21 1.59 1bgaA1 ILE 85 HG23 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1bgaA1 ILE 85 HD13 0.35 -0.01 -0.25 -0.04 0.88 0.92 1bgaA1 PHE 86 H 0.27 0.63 0.04 -0.55 8.34 8.73 1bgaA1 PHE 86 HA 0.12 0.30 0.61 -0.75 4.62 4.89 1bgaA1 PHE 86 HB2 0.38 0.03 0.04 -0.04 3.15 3.56 1bgaA1 PHE 86 HB3 0.15 -0.29 -0.20 -0.04 3.06 2.68 1bgaA1 PHE 86 HD2 0.21 -0.04 -0.37 -0.04 7.28 7.04 1bgaA1 PHE 86 HE2 0.13 0.00 -0.16 -0.04 7.38 7.31 1bgaA1 PHE 86 HZ 0.09 0.01 -0.09 -0.04 7.32 7.29 1bgaA1 PRO 87 HA 0.03 0.13 0.55 -0.51 4.44 4.64 1bgaA1 PRO 87 HB2 0.04 -0.09 0.04 -0.04 2.28 2.22 1bgaA1 PRO 87 HB3 0.02 0.11 0.12 -0.04 2.02 2.23 1bgaA1 PRO 87 HG2 0.04 0.03 0.05 -0.04 2.03 2.10 1bgaA1 PRO 87 HG3 0.04 0.21 0.03 -0.04 2.03 2.27 1bgaA1 PRO 87 HD2 0.09 0.15 0.03 -0.04 3.68 3.91 1bgaA1 PRO 87 HD3 0.03 0.18 -0.64 -0.04 3.65 3.18 1bgaA1 ASN 88 H 0.09 0.09 -0.37 -0.55 8.53 7.79 1bgaA1 ASN 88 HA -0.04 0.14 0.69 -0.75 4.76 4.79 1bgaA1 ASN 88 HB2 0.02 0.12 0.07 -0.04 2.88 3.05 1bgaA1 ASN 88 HB3 0.06 -0.06 0.10 -0.04 2.79 2.84 1bgaA1 ASN 88 HD21 -0.04 0.08 -0.01 -0.04 7.03 7.01 1bgaA1 ASN 88 HD22 -0.05 0.02 0.16 -0.04 7.74 7.83 1bgaA1 GLY 89 H 0.10 0.14 -0.34 -0.55 8.43 7.79 1bgaA1 GLY 89 HA2 -0.19 0.10 0.33 -0.51 4.01 3.74 1bgaA1 GLY 89 HA3 -0.31 0.09 0.78 -0.51 4.01 4.07 1bgaA1 ASP 90 H -0.01 -0.09 -0.53 -0.55 8.40 7.22 1bgaA1 ASP 90 HA -0.09 0.29 0.96 -0.75 4.63 5.03 1bgaA1 ASP 90 HB2 -0.04 -0.04 -0.08 -0.04 2.71 2.50 1bgaA1 ASP 90 HB3 -0.02 0.03 -0.12 -0.04 2.70 2.55 1bgaA1 GLY 91 H 0.06 -0.19 -0.02 -0.55 8.43 7.74 1bgaA1 GLY 91 HA2 0.06 0.09 0.21 -0.51 4.01 3.86 1bgaA1 GLY 91 HA3 0.10 -0.07 0.38 -0.51 4.01 3.92 1bgaA1 GLU 92 H 0.13 0.04 0.13 -0.55 8.60 8.35 1bgaA1 GLU 92 HA 0.24 0.20 0.74 -0.75 4.29 4.72 1bgaA1 GLU 92 HB2 0.10 0.03 0.13 -0.04 2.09 2.31 1bgaA1 GLU 92 HB3 0.09 -0.01 0.09 -0.04 1.99 2.12 1bgaA1 GLU 92 HG2 0.08 -0.02 -0.09 -0.04 2.34 2.28 1bgaA1 GLU 92 HG3 0.06 0.05 -0.02 -0.04 2.34 2.39 1bgaA1 VAL 93 H 0.16 0.10 0.15 -0.55 8.24 8.10 1bgaA1 VAL 93 HA -0.55 0.24 0.45 -0.75 4.13 3.52 1bgaA1 VAL 93 HB -0.02 -0.07 -0.03 -0.04 2.12 1.97 1bgaA1 VAL 93 HG13 -0.25 0.01 -0.07 -0.04 0.97 0.62 1bgaA1 VAL 93 HG23 0.16 0.01 0.07 -0.04 0.95 1.15 1bgaA1 ASN 94 H -0.19 0.74 0.32 -0.55 8.53 8.85 1bgaA1 ASN 94 HA 0.01 0.07 0.78 -0.75 4.76 4.87 1bgaA1 ASN 94 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 1bgaA1 ASN 94 HB3 0.01 0.24 0.30 -0.04 2.79 3.30 1bgaA1 ASN 94 HD21 0.04 0.49 0.25 -0.04 7.03 7.77 1bgaA1 ASN 94 HD22 0.04 0.09 -0.04 -0.04 7.74 7.80 1bgaA1 GLN 95 H 0.03 0.28 0.13 -0.55 8.47 8.36 1bgaA1 GLN 95 HA 0.06 0.08 0.41 -0.75 4.36 4.16 1bgaA1 GLN 95 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 1bgaA1 GLN 95 HB3 0.04 -0.00 0.08 -0.04 2.02 2.10 1bgaA1 GLN 95 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 1bgaA1 GLN 95 HG3 0.05 -0.02 -0.05 -0.04 2.39 2.33 1bgaA1 GLN 95 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 1bgaA1 GLN 95 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1bgaA1 GLU 96 H 0.06 0.11 -0.22 -0.55 8.60 8.01 1bgaA1 GLU 96 HA 0.09 0.06 0.40 -0.75 4.29 4.10 1bgaA1 GLU 96 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 1bgaA1 GLU 96 HB3 0.09 0.21 -0.00 -0.04 1.99 2.25 1bgaA1 GLU 96 HG2 0.09 -0.04 0.05 -0.04 2.34 2.40 1bgaA1 GLU 96 HG3 0.09 -0.00 0.08 -0.04 2.34 2.47 1bgaA1 GLY 97 H 0.11 0.24 -0.17 -0.55 8.43 8.06 1bgaA1 GLY 97 HA2 0.21 -0.02 0.43 -0.51 4.01 4.12 1bgaA1 GLY 97 HA3 0.20 0.32 0.22 -0.51 4.01 4.25 1bgaA1 LEU 98 H 0.18 0.38 -0.09 -0.55 8.37 8.28 1bgaA1 LEU 98 HA 0.40 0.00 0.32 -0.75 4.35 4.31 1bgaA1 LEU 98 HB2 0.18 0.07 0.12 -0.04 1.64 1.97 1bgaA1 LEU 98 HB3 0.26 0.03 -0.04 -0.04 1.64 1.85 1bgaA1 LEU 98 HG 0.12 0.01 0.02 -0.04 1.64 1.76 1bgaA1 LEU 98 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 1bgaA1 LEU 98 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.04 1bgaA1 ASP 99 H 0.19 0.52 -0.27 -0.55 8.40 8.29 1bgaA1 ASP 99 HA 0.26 0.03 0.40 -0.75 4.63 4.57 1bgaA1 ASP 99 HB2 0.12 0.12 0.19 -0.04 2.71 3.10 1bgaA1 ASP 99 HB3 0.09 -0.05 0.03 -0.04 2.70 2.73 1bgaA1 TYR 100 H 0.17 0.49 -0.18 -0.55 8.29 8.22 1bgaA1 TYR 100 HA -0.27 0.02 0.39 -0.75 4.56 3.95 1bgaA1 TYR 100 HB2 -0.22 0.01 0.14 -0.04 3.06 2.96 1bgaA1 TYR 100 HB3 -0.30 0.19 0.21 -0.04 2.98 3.05 1bgaA1 TYR 100 HD2 -0.99 0.02 0.04 -0.04 7.15 6.19 1bgaA1 TYR 100 HE2 -0.46 0.01 -0.00 -0.04 6.85 6.36 1bgaA1 TYR 101 H -0.08 0.42 -0.13 -0.55 8.29 7.95 1bgaA1 TYR 101 HA -0.55 -0.05 0.40 -0.75 4.56 3.60 1bgaA1 TYR 101 HB2 0.04 0.15 0.07 -0.04 3.06 3.28 1bgaA1 TYR 101 HB3 -0.38 -0.00 0.03 -0.04 2.98 2.59 1bgaA1 TYR 101 HD2 -0.02 0.08 -0.06 -0.04 7.15 7.11 1bgaA1 TYR 101 HE2 0.27 0.02 -0.01 -0.04 6.85 7.09 1bgaA1 HIS 102 H 0.18 0.41 -0.40 -0.55 8.41 8.05 1bgaA1 HIS 102 HA 0.36 0.05 0.48 -0.75 4.63 4.76 1bgaA1 HIS 102 HB2 0.06 0.09 0.19 -0.04 3.26 3.56 1bgaA1 HIS 102 HB3 0.04 -0.04 -0.01 -0.04 3.20 3.14 1bgaA1 HIS 102 HD2 0.03 -0.06 -0.38 -0.04 6.97 6.51 1bgaA1 HIS 102 HE1 -0.66 0.34 -0.03 -0.04 7.75 7.35 1bgaA1 ARG 103 H -0.06 0.56 -0.07 -0.55 8.46 8.34 1bgaA1 ARG 103 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1bgaA1 ARG 103 HB2 -0.40 0.17 0.24 -0.04 1.90 1.86 1bgaA1 ARG 103 HB3 -0.11 -0.08 0.03 -0.04 1.80 1.60 1bgaA1 ARG 103 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 1bgaA1 ARG 103 HG3 -0.00 0.20 0.05 -0.04 1.67 1.88 1bgaA1 ARG 103 HD2 0.16 -0.03 0.01 -0.04 3.22 3.32 1bgaA1 ARG 103 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.19 1bgaA1 VAL 104 H -0.53 0.47 -0.09 -0.55 8.24 7.53 1bgaA1 VAL 104 HA -0.30 0.00 0.33 -0.75 4.13 3.41 1bgaA1 VAL 104 HB -0.53 0.05 0.13 -0.04 2.12 1.72 1bgaA1 VAL 104 HG13 -0.38 -0.01 -0.17 -0.04 0.97 0.37 1bgaA1 VAL 104 HG23 -1.12 0.03 -0.02 -0.04 0.95 -0.20 1bgaA1 VAL 105 H -0.16 0.66 -0.02 -0.55 8.24 8.16 1bgaA1 VAL 105 HA -0.09 -0.01 0.35 -0.75 4.13 3.64 1bgaA1 VAL 105 HB 0.14 0.08 0.15 -0.04 2.12 2.45 1bgaA1 VAL 105 HG13 0.12 0.01 -0.14 -0.04 0.97 0.92 1bgaA1 VAL 105 HG23 -0.16 -0.01 0.03 -0.04 0.95 0.76 1bgaA1 ASP 106 H 0.05 0.61 -0.20 -0.55 8.40 8.31 1bgaA1 ASP 106 HA 0.06 0.04 0.40 -0.75 4.63 4.38 1bgaA1 ASP 106 HB2 0.05 0.09 0.14 -0.04 2.71 2.95 1bgaA1 ASP 106 HB3 0.04 -0.07 0.00 -0.04 2.70 2.64 1bgaA1 LEU 107 H 0.01 0.45 -0.24 -0.55 8.37 8.05 1bgaA1 LEU 107 HA 0.03 -0.01 0.38 -0.75 4.35 3.99 1bgaA1 LEU 107 HB2 0.07 0.27 0.20 -0.04 1.64 2.14 1bgaA1 LEU 107 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 1bgaA1 LEU 107 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 1bgaA1 LEU 107 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1bgaA1 LEU 107 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.93 1bgaA1 LEU 108 H -0.02 0.55 -0.10 -0.55 8.37 8.26 1bgaA1 LEU 108 HA -0.00 -0.04 0.30 -0.75 4.35 3.86 1bgaA1 LEU 108 HB2 0.01 0.11 0.18 -0.04 1.64 1.90 1bgaA1 LEU 108 HB3 0.05 0.18 -0.05 -0.04 1.64 1.77 1bgaA1 LEU 108 HG -0.07 0.12 -0.06 -0.04 1.64 1.59 1bgaA1 LEU 108 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 1bgaA1 LEU 108 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.64 1bgaA1 ASN 109 H 0.03 0.65 -0.03 -0.55 8.53 8.63 1bgaA1 ASN 109 HA 0.04 0.07 0.34 -0.75 4.76 4.45 1bgaA1 ASN 109 HB2 0.04 0.04 0.21 -0.04 2.88 3.12 1bgaA1 ASN 109 HB3 0.03 -0.07 0.05 -0.04 2.79 2.75 1bgaA1 ASN 109 HD21 0.05 0.26 0.15 -0.04 7.03 7.44 1bgaA1 ASN 109 HD22 0.06 -0.14 -0.03 -0.04 7.74 7.59 1bgaA1 ASP 110 H 0.02 0.63 -0.17 -0.55 8.40 8.33 1bgaA1 ASP 110 HA 0.02 -0.04 0.41 -0.75 4.63 4.26 1bgaA1 ASP 110 HB2 0.02 0.14 0.18 -0.04 2.71 3.01 1bgaA1 ASP 110 HB3 0.01 -0.11 0.03 -0.04 2.70 2.60 1bgaA1 ASN 111 H 0.02 0.46 -0.39 -0.55 8.53 8.08 1bgaA1 ASN 111 HA 0.01 0.08 0.76 -0.75 4.76 4.85 1bgaA1 ASN 111 HB2 0.00 0.08 0.12 -0.04 2.88 3.04 1bgaA1 ASN 111 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 1bgaA1 ASN 111 HD21 -0.00 -0.16 -0.07 -0.04 7.03 6.76 1bgaA1 ASN 111 HD22 0.00 0.52 0.00 -0.04 7.74 8.23 1bgaA1 GLY 112 H 0.02 0.48 -0.38 -0.55 8.43 8.01 1bgaA1 GLY 112 HA2 0.03 -0.01 0.29 -0.51 4.01 3.82 1bgaA1 GLY 112 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 1bgaA1 ILE 113 H 0.04 0.45 -0.31 -0.55 8.25 7.87 1bgaA1 ILE 113 HA 0.06 0.32 0.70 -0.75 4.18 4.51 1bgaA1 ILE 113 HB 0.04 -0.12 -0.06 -0.04 1.89 1.71 1bgaA1 ILE 113 HG12 0.03 0.17 -0.24 -0.04 1.49 1.41 1bgaA1 ILE 113 HG13 0.02 0.22 -0.35 -0.04 1.21 1.05 1bgaA1 ILE 113 HG23 0.11 -0.05 -0.51 -0.04 0.93 0.43 1bgaA1 ILE 113 HD13 -0.02 -0.07 -0.19 -0.04 0.88 0.57 1bgaA1 GLU 114 H 0.09 0.82 0.31 -0.55 8.60 9.27 1bgaA1 GLU 114 HA 0.08 0.15 0.59 -0.75 4.29 4.36 1bgaA1 GLU 114 HB2 0.11 -0.08 0.14 -0.04 2.09 2.23 1bgaA1 GLU 114 HB3 0.18 -0.02 -0.01 -0.04 1.99 2.09 1bgaA1 GLU 114 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 1bgaA1 GLU 114 HG3 0.09 0.17 0.06 -0.04 2.34 2.62 1bgaA1 PRO 115 HA 0.26 0.08 0.49 -0.51 4.44 4.75 1bgaA1 PRO 115 HB2 -0.02 -0.05 0.10 -0.04 2.28 2.26 1bgaA1 PRO 115 HB3 0.30 -0.07 0.05 -0.04 2.02 2.27 1bgaA1 PRO 115 HG2 0.03 0.13 0.14 -0.04 2.03 2.29 1bgaA1 PRO 115 HG3 0.07 0.00 0.10 -0.04 2.03 2.16 1bgaA1 PRO 115 HD2 0.02 0.10 0.33 -0.04 3.68 4.09 1bgaA1 PRO 115 HD3 0.06 0.36 0.37 -0.04 3.65 4.40 1bgaA1 PHE 116 H 0.18 0.55 0.22 -0.55 8.34 8.74 1bgaA1 PHE 116 HA -0.15 0.18 0.71 -0.75 4.62 4.60 1bgaA1 PHE 116 HB2 -0.12 0.06 -0.22 -0.04 3.15 2.83 1bgaA1 PHE 116 HB3 -0.16 -0.17 0.06 -0.04 3.06 2.75 1bgaA1 PHE 116 HD2 -0.30 0.01 -0.31 -0.04 7.28 6.64 1bgaA1 PHE 116 HE2 -0.55 -0.00 -0.28 -0.04 7.38 6.51 1bgaA1 PHE 116 HZ -0.85 0.00 -0.25 -0.04 7.32 6.18 1bgaA1 CYS 117 H -0.54 0.65 0.14 -0.55 8.50 8.20 1bgaA1 CYS 117 HA -1.00 0.11 0.82 -0.75 4.58 3.76 1bgaA1 CYS 117 HB2 -0.77 0.02 -0.00 -0.04 2.97 2.18 1bgaA1 CYS 117 HB3 -0.77 0.06 0.12 -0.04 2.97 2.34 1bgaA1 THR 118 H -0.47 0.67 0.38 -0.55 8.28 8.31 1bgaA1 THR 118 HA 0.01 0.16 0.78 -0.75 4.39 4.58 1bgaA1 THR 118 HB -0.02 -0.12 0.06 -0.04 4.32 4.20 1bgaA1 THR 118 HG23 0.08 -0.04 -0.33 -0.04 1.22 0.89 1bgaA1 LEU 119 H 0.05 0.73 0.24 -0.55 8.37 8.84 1bgaA1 LEU 119 HA -0.05 -0.02 0.51 -0.75 4.35 4.04 1bgaA1 LEU 119 HB2 0.07 0.17 0.34 -0.04 1.64 2.18 1bgaA1 LEU 119 HB3 -0.24 -0.08 0.05 -0.04 1.64 1.33 1bgaA1 LEU 119 HG 0.14 0.09 0.05 -0.04 1.64 1.88 1bgaA1 LEU 119 HD13 -0.23 -0.00 0.01 -0.04 0.93 0.66 1bgaA1 LEU 119 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.41 1bgaA1 TYR 120 H 0.15 0.51 0.06 -0.55 8.29 8.46 1bgaA1 TYR 120 HA 0.37 0.15 1.14 -0.75 4.56 5.46 1bgaA1 TYR 120 HB2 0.22 0.08 -0.05 -0.04 3.06 3.27 1bgaA1 TYR 120 HB3 -0.33 0.04 0.23 -0.04 2.98 2.88 1bgaA1 TYR 120 HD2 0.66 0.06 -0.09 -0.04 7.15 7.74 1bgaA1 TYR 120 HE2 0.71 0.05 -0.11 -0.04 6.85 7.46 1bgaA1 HIS 121 H 0.02 0.20 0.02 -0.55 8.41 8.11 1bgaA1 HIS 121 HA -0.11 0.30 0.91 -0.75 4.63 4.98 1bgaA1 HIS 121 HB2 -0.04 0.10 -0.12 -0.04 3.26 3.15 1bgaA1 HIS 121 HB3 -0.04 -0.17 0.19 -0.04 3.20 3.13 1bgaA1 HIS 121 HD2 -0.07 0.10 -0.10 -0.04 6.97 6.86 1bgaA1 HIS 121 HE1 -1.21 0.01 -0.11 -0.04 7.75 6.39 1bgaA1 TRP 122 H -0.37 0.21 -0.18 -0.55 7.97 7.08 1bgaA1 TRP 122 HA -0.05 0.08 0.29 -0.75 4.62 4.20 1bgaA1 TRP 122 HB2 -0.14 0.12 0.06 -0.04 3.23 3.23 1bgaA1 TRP 122 HB3 0.19 0.03 0.08 -0.04 3.23 3.49 1bgaA1 TRP 122 HD1 0.03 -0.05 -0.06 -0.04 7.22 7.10 1bgaA1 TRP 122 HE1 -0.20 0.54 0.08 -0.04 10.20 10.59 1bgaA1 TRP 122 HE3 -2.18 -0.04 -0.07 -0.04 7.59 5.25 1bgaA1 TRP 122 HZ2 -0.13 -0.01 -0.08 -0.04 7.44 7.18 1bgaA1 TRP 122 HZ3 -2.22 -0.02 -0.08 -0.04 7.13 4.77 1bgaA1 TRP 122 HH2 -0.14 0.01 -0.09 -0.04 7.19 6.92 1bgaA1 ASP 123 H 0.08 0.11 -0.36 -0.55 8.40 7.69 1bgaA1 ASP 123 HA 0.31 0.08 0.68 -0.75 4.63 4.95 1bgaA1 ASP 123 HB2 0.20 0.03 0.14 -0.04 2.71 3.04 1bgaA1 ASP 123 HB3 0.24 -0.01 0.05 -0.04 2.70 2.94 1bgaA1 LEU 124 H 0.33 0.42 0.00 -0.55 8.37 8.57 1bgaA1 LEU 124 HA 0.13 0.15 0.43 -0.75 4.35 4.30 1bgaA1 LEU 124 HB2 0.54 0.03 0.04 -0.04 1.64 2.21 1bgaA1 LEU 124 HB3 0.11 -0.08 0.10 -0.04 1.64 1.73 1bgaA1 LEU 124 HG -0.34 0.19 -0.16 -0.04 1.64 1.29 1bgaA1 LEU 124 HD13 -0.51 0.01 -0.03 -0.04 0.93 0.37 1bgaA1 LEU 124 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.60 1bgaA1 PRO 125 HA -0.18 0.23 0.52 -0.51 4.44 4.50 1bgaA1 PRO 125 HB2 -0.50 -0.10 0.02 -0.04 2.28 1.66 1bgaA1 PRO 125 HB3 -0.29 0.23 -0.10 -0.04 2.02 1.81 1bgaA1 PRO 125 HG2 -1.41 0.08 -0.00 -0.04 2.03 0.66 1bgaA1 PRO 125 HG3 -0.59 0.04 -0.04 -0.04 2.03 1.40 1bgaA1 PRO 125 HD2 -1.62 0.07 0.20 -0.04 3.68 2.29 1bgaA1 PRO 125 HD3 -1.01 0.16 0.28 -0.04 3.65 3.04 1bgaA1 GLN 126 H -0.09 0.80 0.31 -0.55 8.47 8.95 1bgaA1 GLN 126 HA -0.09 0.01 0.34 -0.75 4.36 3.86 1bgaA1 GLN 126 HB2 -0.03 -0.02 -0.25 -0.04 2.15 1.81 1bgaA1 GLN 126 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1bgaA1 GLN 126 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 1bgaA1 GLN 126 HG3 -0.04 0.02 -0.18 -0.04 2.39 2.15 1bgaA1 GLN 126 HE21 -0.04 0.05 -0.04 -0.04 6.97 6.90 1bgaA1 GLN 126 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.57 1bgaA1 ALA 127 H -0.11 0.20 -0.16 -0.55 8.40 7.78 1bgaA1 ALA 127 HA -0.07 0.07 0.36 -0.75 4.34 3.94 1bgaA1 ALA 127 HB3 -0.09 0.09 0.16 -0.04 1.41 1.53 1bgaA1 LEU 128 H -0.23 0.27 -0.24 -0.55 8.37 7.62 1bgaA1 LEU 128 HA -0.17 0.08 0.41 -0.75 4.35 3.92 1bgaA1 LEU 128 HB2 -0.40 0.12 0.06 -0.04 1.64 1.37 1bgaA1 LEU 128 HB3 -0.33 -0.05 0.01 -0.04 1.64 1.23 1bgaA1 LEU 128 HG -0.35 0.08 0.11 -0.04 1.64 1.44 1bgaA1 LEU 128 HD13 -0.63 0.01 0.02 -0.04 0.93 0.29 1bgaA1 LEU 128 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1bgaA1 GLN 129 H -0.17 0.36 -0.24 -0.55 8.47 7.88 1bgaA1 GLN 129 HA -0.13 -0.07 0.37 -0.75 4.36 3.78 1bgaA1 GLN 129 HB2 -0.11 -0.07 0.06 -0.04 2.15 1.99 1bgaA1 GLN 129 HB3 -0.09 0.18 0.11 -0.04 2.02 2.18 1bgaA1 GLN 129 HG2 -0.08 -0.01 -0.00 -0.04 2.40 2.26 1bgaA1 GLN 129 HG3 -0.07 0.07 -0.13 -0.04 2.39 2.23 1bgaA1 GLN 129 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.84 1bgaA1 GLN 129 HE22 -0.07 0.08 -0.03 -0.04 7.69 7.63 1bgaA1 ASP 130 H -0.09 0.46 -0.27 -0.55 8.40 7.95 1bgaA1 ASP 130 HA -0.05 0.04 0.42 -0.75 4.63 4.29 1bgaA1 ASP 130 HB2 -0.06 0.29 0.20 -0.04 2.71 3.10 1bgaA1 ASP 130 HB3 -0.04 -0.03 0.05 -0.04 2.70 2.63 1bgaA1 ALA 131 H -0.09 0.25 -0.29 -0.55 8.40 7.73 1bgaA1 ALA 131 HA -0.05 0.11 0.53 -0.75 4.34 4.17 1bgaA1 ALA 131 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.41 1bgaA1 GLY 132 H -0.07 0.42 -0.73 -0.55 8.43 7.51 1bgaA1 GLY 132 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 1bgaA1 GLY 132 HA3 -0.04 0.14 0.84 -0.51 4.01 4.44 1bgaA1 GLY 133 H -0.12 0.70 0.09 -0.55 8.43 8.55 1bgaA1 GLY 133 HA2 -0.26 -0.02 0.01 -0.51 4.01 3.23 1bgaA1 GLY 133 HA3 -0.12 0.01 0.35 -0.51 4.01 3.74 1bgaA1 TRP 134 H 0.05 0.15 0.16 -0.55 7.97 7.78 1bgaA1 TRP 134 HA 0.06 0.07 0.26 -0.75 4.62 4.25 1bgaA1 TRP 134 HB2 -0.06 0.03 0.10 -0.04 3.23 3.26 1bgaA1 TRP 134 HB3 -0.04 0.06 0.10 -0.04 3.23 3.31 1bgaA1 TRP 134 HD1 0.02 0.04 0.02 -0.04 7.22 7.26 1bgaA1 TRP 134 HE1 0.06 -0.07 -0.05 -0.04 10.20 10.09 1bgaA1 TRP 134 HE3 0.04 0.01 -0.16 -0.04 7.59 7.43 1bgaA1 TRP 134 HZ2 -0.02 -0.03 -0.07 -0.04 7.44 7.27 1bgaA1 TRP 134 HZ3 0.05 0.04 -0.22 -0.04 7.13 6.97 1bgaA1 TRP 134 HH2 -0.01 0.03 -0.07 -0.04 7.19 7.09 1bgaA1 GLY 135 H 0.09 0.36 -0.43 -0.55 8.43 7.91 1bgaA1 GLY 135 HA2 0.17 0.03 0.43 -0.51 4.01 4.13 1bgaA1 GLY 135 HA3 0.07 0.05 0.28 -0.51 4.01 3.91 1bgaA1 ASN 136 H 0.05 0.52 -0.41 -0.55 8.53 8.15 1bgaA1 ASN 136 HA -0.00 0.12 0.75 -0.75 4.76 4.87 1bgaA1 ASN 136 HB2 -0.03 0.13 0.01 -0.04 2.88 2.96 1bgaA1 ASN 136 HB3 -0.06 0.06 0.02 -0.04 2.79 2.77 1bgaA1 ASN 136 HD21 -0.04 -0.07 0.04 -0.04 7.03 6.92 1bgaA1 ASN 136 HD22 -0.04 0.68 0.17 -0.04 7.74 8.50 1bgaA1 ARG 137 H -0.16 0.25 0.13 -0.55 8.46 8.14 1bgaA1 ARG 137 HA -0.29 0.09 0.27 -0.75 4.34 3.66 1bgaA1 ARG 137 HB2 -0.11 0.02 0.07 -0.04 1.90 1.84 1bgaA1 ARG 137 HB3 -0.12 0.01 0.10 -0.04 1.80 1.74 1bgaA1 ARG 137 HG2 -0.75 0.03 0.04 -0.04 1.67 0.95 1bgaA1 ARG 137 HG3 -0.32 0.05 0.09 -0.04 1.67 1.44 1bgaA1 ARG 137 HD2 0.02 0.06 0.03 -0.04 3.22 3.29 1bgaA1 ARG 137 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 1bgaA1 ARG 138 H -0.07 0.13 -0.52 -0.55 8.46 7.45 1bgaA1 ARG 138 HA -0.03 0.10 0.43 -0.75 4.34 4.09 1bgaA1 ARG 138 HB2 -0.05 0.02 0.05 -0.04 1.90 1.88 1bgaA1 ARG 138 HB3 -0.06 0.04 -0.07 -0.04 1.80 1.68 1bgaA1 ARG 138 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.66 1bgaA1 ARG 138 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1bgaA1 ARG 138 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.05 1bgaA1 ARG 138 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1bgaA1 THR 139 H -0.10 0.60 -0.18 -0.55 8.28 8.05 1bgaA1 THR 139 HA -0.12 -0.00 0.32 -0.75 4.39 3.83 1bgaA1 THR 139 HB -0.30 0.16 -0.05 -0.04 4.32 4.08 1bgaA1 THR 139 HG23 -1.12 -0.05 -0.18 -0.04 1.22 -0.16 1bgaA1 ILE 140 H 0.03 0.26 -0.43 -0.55 8.25 7.57 1bgaA1 ILE 140 HA 0.41 0.02 0.30 -0.75 4.18 4.16 1bgaA1 ILE 140 HB 0.06 0.23 0.14 -0.04 1.89 2.28 1bgaA1 ILE 140 HG12 0.32 0.11 0.06 -0.04 1.49 1.93 1bgaA1 ILE 140 HG13 0.11 -0.06 0.04 -0.04 1.21 1.26 1bgaA1 ILE 140 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.89 1bgaA1 ILE 140 HD13 -0.02 -0.02 0.07 -0.04 0.88 0.87 1bgaA1 GLN 141 H 0.05 0.31 -0.29 -0.55 8.47 7.99 1bgaA1 GLN 141 HA 0.07 0.05 0.41 -0.75 4.36 4.13 1bgaA1 GLN 141 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 1bgaA1 GLN 141 HB3 0.01 -0.01 0.00 -0.04 2.02 1.99 1bgaA1 GLN 141 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 1bgaA1 GLN 141 HG3 0.02 0.04 0.05 -0.04 2.39 2.46 1bgaA1 GLN 141 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1bgaA1 GLN 141 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.61 1bgaA1 ALA 142 H 0.07 0.41 -0.09 -0.55 8.40 8.25 1bgaA1 ALA 142 HA 0.05 0.07 0.48 -0.75 4.34 4.18 1bgaA1 ALA 142 HB3 0.18 0.04 0.09 -0.04 1.41 1.68 1bgaA1 PHE 143 H 0.34 0.64 -0.19 -0.55 8.34 8.57 1bgaA1 PHE 143 HA -0.39 -0.04 0.30 -0.75 4.62 3.74 1bgaA1 PHE 143 HB2 0.38 -0.03 0.06 -0.04 3.15 3.51 1bgaA1 PHE 143 HB3 0.29 0.17 0.12 -0.04 3.06 3.61 1bgaA1 PHE 143 HD2 -0.08 0.03 -0.13 -0.04 7.28 7.06 1bgaA1 PHE 143 HE2 -0.05 0.00 -0.11 -0.04 7.38 7.18 1bgaA1 PHE 143 HZ -0.42 0.06 -0.00 -0.04 7.32 6.92 1bgaA1 VAL 144 H 0.17 0.50 -0.06 -0.55 8.24 8.30 1bgaA1 VAL 144 HA -0.09 0.00 0.44 -0.75 4.13 3.74 1bgaA1 VAL 144 HB 0.03 0.08 0.12 -0.04 2.12 2.31 1bgaA1 VAL 144 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1bgaA1 VAL 144 HG23 0.15 0.09 0.06 -0.04 0.95 1.22 1bgaA1 GLN 145 H -0.07 0.53 -0.25 -0.55 8.47 8.13 1bgaA1 GLN 145 HA -0.09 0.01 0.42 -0.75 4.36 3.94 1bgaA1 GLN 145 HB2 -0.11 0.02 0.13 -0.04 2.15 2.15 1bgaA1 GLN 145 HB3 -0.21 0.19 0.20 -0.04 2.02 2.16 1bgaA1 GLN 145 HG2 -0.30 -0.07 -0.17 -0.04 2.40 1.82 1bgaA1 GLN 145 HG3 -0.11 -0.05 0.04 -0.04 2.39 2.23 1bgaA1 GLN 145 HE21 -0.12 0.23 0.07 -0.04 6.97 7.11 1bgaA1 GLN 145 HE22 -0.06 -0.10 0.01 -0.04 7.69 7.50 1bgaA1 PHE 146 H -0.16 0.52 -0.07 -0.55 8.34 8.07 1bgaA1 PHE 146 HA 0.07 -0.04 0.39 -0.75 4.62 4.28 1bgaA1 PHE 146 HB2 -0.64 0.02 0.12 -0.04 3.15 2.61 1bgaA1 PHE 146 HB3 -1.13 0.21 0.26 -0.04 3.06 2.36 1bgaA1 PHE 146 HD2 -0.76 -0.00 0.01 -0.04 7.28 6.49 1bgaA1 PHE 146 HE2 -0.07 0.05 -0.07 -0.04 7.38 7.24 1bgaA1 PHE 146 HZ -0.04 0.02 -0.09 -0.04 7.32 7.16 1bgaA1 ALA 147 H -0.76 0.70 -0.03 -0.55 8.40 7.77 1bgaA1 ALA 147 HA -1.16 -0.04 0.35 -0.75 4.34 2.74 1bgaA1 ALA 147 HB3 -0.79 0.03 0.10 -0.04 1.41 0.70 1bgaA1 GLU 148 H -0.36 0.68 -0.09 -0.55 8.60 8.28 1bgaA1 GLU 148 HA -0.18 0.03 0.35 -0.75 4.29 3.73 1bgaA1 GLU 148 HB2 -0.09 0.11 0.15 -0.04 2.09 2.23 1bgaA1 GLU 148 HB3 -0.04 -0.05 -0.05 -0.04 1.99 1.80 1bgaA1 GLU 148 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.27 1bgaA1 GLU 148 HG3 -0.10 0.27 0.11 -0.04 2.34 2.57 1bgaA1 THR 149 H -0.08 0.66 -0.11 -0.55 8.28 8.20 1bgaA1 THR 149 HA 0.06 -0.01 0.46 -0.75 4.39 4.15 1bgaA1 THR 149 HB 0.19 0.13 0.16 -0.04 4.32 4.75 1bgaA1 THR 149 HG23 0.10 -0.04 -0.08 -0.04 1.22 1.17 1bgaA1 MET 150 H -0.25 0.52 -0.17 -0.55 8.47 8.02 1bgaA1 MET 150 HA 0.29 -0.04 0.36 -0.75 4.52 4.38 1bgaA1 MET 150 HB2 -0.40 0.17 0.12 -0.04 2.15 2.00 1bgaA1 MET 150 HB3 0.19 -0.05 -0.03 -0.04 2.03 2.10 1bgaA1 MET 150 HG2 -0.53 0.28 0.05 -0.04 2.63 2.39 1bgaA1 MET 150 HG3 -0.61 -0.08 -0.04 -0.04 2.56 1.79 1bgaA1 MET 150 HE3 -0.16 -0.00 -0.06 -0.04 2.10 1.84 1bgaA1 PHE 151 H -0.37 0.65 -0.02 -0.55 8.34 8.05 1bgaA1 PHE 151 HA -0.39 0.04 0.29 -0.75 4.62 3.80 1bgaA1 PHE 151 HB2 -0.19 0.03 0.11 -0.04 3.15 3.05 1bgaA1 PHE 151 HB3 -0.30 0.00 -0.06 -0.04 3.06 2.67 1bgaA1 PHE 151 HD2 -0.88 -0.03 -0.18 -0.04 7.28 6.14 1bgaA1 PHE 151 HE2 -0.42 0.07 -0.07 -0.04 7.38 6.92 1bgaA1 PHE 151 HZ -0.26 -0.08 -0.13 -0.04 7.32 6.81 1bgaA1 ARG 152 H 0.08 0.61 -0.17 -0.55 8.46 8.42 1bgaA1 ARG 152 HA 0.04 0.09 0.59 -0.75 4.34 4.30 1bgaA1 ARG 152 HB2 0.04 0.03 0.14 -0.04 1.90 2.07 1bgaA1 ARG 152 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 1bgaA1 ARG 152 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 1bgaA1 ARG 152 HG3 0.03 0.17 0.09 -0.04 1.67 1.91 1bgaA1 ARG 152 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.09 1bgaA1 ARG 152 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 1bgaA1 GLU 153 H 0.12 0.65 0.01 -0.55 8.60 8.83 1bgaA1 GLU 153 HA -0.01 -0.01 0.41 -0.75 4.29 3.93 1bgaA1 GLU 153 HB2 0.14 0.11 0.19 -0.04 2.09 2.49 1bgaA1 GLU 153 HB3 -0.46 -0.07 -0.06 -0.04 1.99 1.35 1bgaA1 GLU 153 HG2 0.06 0.06 0.08 -0.04 2.34 2.49 1bgaA1 GLU 153 HG3 0.09 -0.13 -0.02 -0.04 2.34 2.24 1bgaA1 PHE 154 H 0.43 0.72 -0.13 -0.55 8.34 8.80 1bgaA1 PHE 154 HA 0.21 0.17 0.85 -0.75 4.62 5.09 1bgaA1 PHE 154 HB2 0.42 0.14 0.06 -0.04 3.15 3.73 1bgaA1 PHE 154 HB3 0.12 -0.08 0.12 -0.04 3.06 3.18 1bgaA1 PHE 154 HD2 0.05 0.09 -0.02 -0.04 7.28 7.36 1bgaA1 PHE 154 HE2 -0.24 -0.04 -0.22 -0.04 7.38 6.84 1bgaA1 PHE 154 HZ -0.39 0.05 -0.11 -0.04 7.32 6.83 1bgaA1 HIS 155 H 0.29 0.30 -0.49 -0.55 8.41 7.97 1bgaA1 HIS 155 HA 0.23 0.13 0.32 -0.75 4.63 4.55 1bgaA1 HIS 155 HB2 0.06 0.17 0.23 -0.04 3.26 3.67 1bgaA1 HIS 155 HB3 0.06 -0.14 0.20 -0.04 3.20 3.28 1bgaA1 HIS 155 HD2 0.01 -0.08 0.06 -0.04 6.97 6.91 1bgaA1 HIS 155 HE1 -0.10 0.30 0.06 -0.04 7.75 7.96 1bgaA1 GLY 156 H -0.01 0.09 0.06 -0.55 8.43 8.03 1bgaA1 GLY 156 HA2 -0.28 0.12 0.37 -0.51 4.01 3.72 1bgaA1 GLY 156 HA3 -0.14 -0.04 0.38 -0.51 4.01 3.70 1bgaA1 LYS 157 H 0.13 0.53 -0.55 -0.55 8.42 7.97 1bgaA1 LYS 157 HA 0.05 0.14 0.77 -0.75 4.32 4.52 1bgaA1 LYS 157 HB2 0.27 0.11 0.03 -0.04 1.87 2.24 1bgaA1 LYS 157 HB3 0.16 -0.07 -0.02 -0.04 1.79 1.81 1bgaA1 LYS 157 HG2 0.10 0.01 -0.11 -0.04 1.46 1.42 1bgaA1 LYS 157 HG3 0.13 -0.06 -0.20 -0.04 1.46 1.28 1bgaA1 LYS 157 HD2 0.24 0.04 -0.03 -0.04 1.69 1.90 1bgaA1 LYS 157 HD3 0.29 -0.05 -0.05 -0.04 1.68 1.83 1bgaA1 LYS 157 HE2 0.11 -0.00 -0.04 -0.04 2.99 3.01 1bgaA1 LYS 157 HE3 0.09 0.01 -0.03 -0.04 2.99 3.01 1bgaA1 ILE 158 H 0.10 0.50 0.15 -0.55 8.25 8.45 1bgaA1 ILE 158 HA -0.18 0.12 0.90 -0.75 4.18 4.26 1bgaA1 ILE 158 HB -0.64 0.10 0.05 -0.04 1.89 1.36 1bgaA1 ILE 158 HG12 -0.20 0.02 -0.09 -0.04 1.49 1.17 1bgaA1 ILE 158 HG13 -0.04 -0.02 -0.22 -0.04 1.21 0.88 1bgaA1 ILE 158 HG23 -1.32 -0.03 -0.11 -0.04 0.93 -0.57 1bgaA1 ILE 158 HD13 -0.56 -0.03 -0.07 -0.04 0.88 0.18 1bgaA1 GLN 159 H -0.27 0.20 0.16 -0.55 8.47 8.02 1bgaA1 GLN 159 HA -0.05 0.33 0.79 -0.75 4.36 4.67 1bgaA1 GLN 159 HB2 -0.47 0.03 -0.02 -0.04 2.15 1.64 1bgaA1 GLN 159 HB3 -0.31 -0.08 0.11 -0.04 2.02 1.71 1bgaA1 GLN 159 HG2 -0.09 0.01 -0.37 -0.04 2.40 1.91 1bgaA1 GLN 159 HG3 -0.08 -0.00 -0.10 -0.04 2.39 2.17 1bgaA1 GLN 159 HE21 -0.07 -0.06 -0.14 -0.04 6.97 6.65 1bgaA1 GLN 159 HE22 -0.04 0.09 -0.41 -0.04 7.69 7.29 1bgaA1 HIS 160 H -0.58 0.17 0.13 -0.55 8.41 7.59 1bgaA1 HIS 160 HA -0.38 0.21 0.89 -0.75 4.63 4.60 1bgaA1 HIS 160 HB2 -1.34 -0.07 0.14 -0.04 3.26 1.96 1bgaA1 HIS 160 HB3 -1.98 -0.03 -0.05 -0.04 3.20 1.10 1bgaA1 HIS 160 HD2 -0.21 0.14 -0.13 -0.04 6.97 6.73 1bgaA1 HIS 160 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.63 1bgaA1 TRP 161 H -0.06 0.54 0.26 -0.55 7.97 8.16 1bgaA1 TRP 161 HA -0.17 0.26 1.03 -0.75 4.62 4.98 1bgaA1 TRP 161 HB2 -0.37 -0.03 -0.02 -0.04 3.23 2.78 1bgaA1 TRP 161 HB3 -0.07 -0.05 -0.05 -0.04 3.23 3.03 1bgaA1 TRP 161 HD1 -0.11 0.19 -0.36 -0.04 7.22 6.90 1bgaA1 TRP 161 HE1 0.12 0.59 -0.15 -0.04 10.20 10.73 1bgaA1 TRP 161 HE3 0.08 -0.05 -0.09 -0.04 7.59 7.48 1bgaA1 TRP 161 HZ2 0.17 0.21 -0.11 -0.04 7.44 7.67 1bgaA1 TRP 161 HZ3 0.01 -0.12 -0.19 -0.04 7.13 6.79 1bgaA1 TRP 161 HH2 0.28 0.07 -0.23 -0.04 7.19 7.27 1bgaA1 LEU 162 H 0.14 0.66 0.37 -0.55 8.37 8.99 1bgaA1 LEU 162 HA 0.11 0.26 0.78 -0.75 4.35 4.75 1bgaA1 LEU 162 HB2 0.10 -0.08 -0.05 -0.04 1.64 1.57 1bgaA1 LEU 162 HB3 0.11 -0.06 -0.15 -0.04 1.64 1.50 1bgaA1 LEU 162 HG 0.30 0.04 -0.53 -0.04 1.64 1.41 1bgaA1 LEU 162 HD13 0.10 -0.02 -0.24 -0.04 0.93 0.73 1bgaA1 LEU 162 HD23 0.17 0.01 -0.40 -0.04 0.89 0.63 1bgaA1 THR 163 H 0.15 0.60 0.38 -0.55 8.28 8.86 1bgaA1 THR 163 HA 0.09 0.09 0.71 -0.75 4.39 4.52 1bgaA1 THR 163 HB 0.09 -0.03 0.05 -0.04 4.32 4.39 1bgaA1 THR 163 HG23 0.16 0.06 0.03 -0.04 1.22 1.43 1bgaA1 PHE 164 H 0.21 0.15 0.23 -0.55 8.34 8.38 1bgaA1 PHE 164 HA 0.17 0.24 1.03 -0.75 4.62 5.30 1bgaA1 PHE 164 HB2 -0.14 0.00 0.02 -0.04 3.15 2.99 1bgaA1 PHE 164 HB3 -0.08 -0.01 -0.10 -0.04 3.06 2.83 1bgaA1 PHE 164 HD2 -0.21 -0.03 -0.04 -0.04 7.28 6.96 1bgaA1 PHE 164 HE2 -0.93 -0.00 -0.09 -0.04 7.38 6.31 1bgaA1 PHE 164 HZ -1.32 -0.00 -0.06 -0.04 7.32 5.90 1bgaA1 ASN 165 H 0.26 0.40 0.19 -0.55 8.53 8.84 1bgaA1 ASN 165 HA 0.05 0.23 0.96 -0.75 4.76 5.24 1bgaA1 ASN 165 HB2 -0.06 0.02 -0.07 -0.04 2.88 2.73 1bgaA1 ASN 165 HB3 -0.42 -0.04 0.20 -0.04 2.79 2.49 1bgaA1 ASN 165 HD21 -0.31 -0.01 -0.18 -0.04 7.03 6.49 1bgaA1 ASN 165 HD22 -0.89 -0.08 -0.19 -0.04 7.74 6.55 1bgaA1 GLU 166 H 0.07 0.85 0.22 -0.55 8.60 9.20 1bgaA1 GLU 166 HA 0.09 -0.09 0.51 -0.75 4.29 4.04 1bgaA1 GLU 166 HB2 0.52 0.14 0.03 -0.04 2.09 2.74 1bgaA1 GLU 166 HB3 0.25 -0.14 0.16 -0.04 1.99 2.22 1bgaA1 GLU 166 HG2 0.14 0.08 -0.04 -0.04 2.34 2.48 1bgaA1 GLU 166 HG3 0.08 0.00 -0.29 -0.04 2.34 2.09 1bgaA1 PRO 167 HA -0.40 0.05 0.29 -0.51 4.44 3.87 1bgaA1 PRO 167 HB2 -2.02 0.11 0.05 -0.04 2.28 0.39 1bgaA1 PRO 167 HB3 -1.10 0.10 0.04 -0.04 2.02 1.02 1bgaA1 PRO 167 HG2 -0.39 0.15 -0.01 -0.04 2.03 1.74 1bgaA1 PRO 167 HG3 -0.30 0.02 -0.10 -0.04 2.03 1.60 1bgaA1 PRO 167 HD2 -0.17 0.10 0.22 -0.04 3.68 3.79 1bgaA1 PRO 167 HD3 -0.05 0.12 -0.13 -0.04 3.65 3.55 1bgaA1 TRP 168 H -0.03 0.14 -0.17 -0.55 7.97 7.35 1bgaA1 TRP 168 HA 0.32 0.11 0.46 -0.75 4.62 4.74 1bgaA1 TRP 168 HB2 0.00 0.23 0.20 -0.04 3.23 3.63 1bgaA1 TRP 168 HB3 -0.22 -0.05 0.09 -0.04 3.23 3.01 1bgaA1 TRP 168 HD1 -0.06 0.27 -0.33 -0.04 7.22 7.06 1bgaA1 TRP 168 HE1 -0.28 0.02 -0.11 -0.04 10.20 9.79 1bgaA1 TRP 168 HE3 -0.17 -0.02 -0.24 -0.04 7.59 7.12 1bgaA1 TRP 168 HZ2 0.07 0.03 -0.10 -0.04 7.44 7.40 1bgaA1 TRP 168 HZ3 -0.07 0.02 -0.09 -0.04 7.13 6.95 1bgaA1 TRP 168 HH2 0.02 0.05 -0.08 -0.04 7.19 7.14 1bgaA1 CYS 169 H 0.06 0.22 -0.13 -0.55 8.50 8.10 1bgaA1 CYS 169 HA -0.46 -0.06 0.46 -0.75 4.58 3.77 1bgaA1 CYS 169 HB2 -0.32 0.17 0.13 -0.04 2.97 2.91 1bgaA1 CYS 169 HB3 -0.69 -0.01 -0.02 -0.04 2.97 2.21 1bgaA1 ILE 170 H -0.38 0.46 -0.10 -0.55 8.25 7.68 1bgaA1 ILE 170 HA -0.52 0.04 0.32 -0.75 4.18 3.27 1bgaA1 ILE 170 HB -0.34 0.06 0.08 -0.04 1.89 1.65 1bgaA1 ILE 170 HG12 -0.08 -0.10 -0.00 -0.04 1.49 1.27 1bgaA1 ILE 170 HG13 -0.26 0.15 0.00 -0.04 1.21 1.06 1bgaA1 ILE 170 HG23 -0.28 -0.01 -0.13 -0.04 0.93 0.48 1bgaA1 ILE 170 HD13 0.29 -0.01 -0.16 -0.04 0.88 0.95 1bgaA1 ALA 171 H -0.39 0.54 -0.21 -0.55 8.40 7.80 1bgaA1 ALA 171 HA -0.43 0.13 0.68 -0.75 4.34 3.96 1bgaA1 ALA 171 HB3 -0.50 0.05 0.08 -0.04 1.41 1.00 1bgaA1 PHE 172 H -0.63 0.44 0.19 -0.55 8.34 7.79 1bgaA1 PHE 172 HA -0.50 0.06 0.58 -0.75 4.62 4.01 1bgaA1 PHE 172 HB2 -1.65 0.09 0.12 -0.04 3.15 1.67 1bgaA1 PHE 172 HB3 -0.49 -0.03 -0.00 -0.04 3.06 2.50 1bgaA1 PHE 172 HD2 -0.41 -0.00 0.03 -0.04 7.28 6.85 1bgaA1 PHE 172 HE2 -0.37 0.04 -0.08 -0.04 7.38 6.93 1bgaA1 PHE 172 HZ -1.21 0.02 -0.10 -0.04 7.32 5.99 1bgaA1 LEU 173 H -0.96 0.40 0.13 -0.55 8.37 7.39 1bgaA1 LEU 173 HA -0.41 0.04 0.46 -0.75 4.35 3.69 1bgaA1 LEU 173 HB2 -0.68 -0.02 0.07 -0.04 1.64 0.98 1bgaA1 LEU 173 HB3 -0.55 0.15 0.17 -0.04 1.64 1.37 1bgaA1 LEU 173 HG -0.47 -0.06 -0.16 -0.04 1.64 0.91 1bgaA1 LEU 173 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1bgaA1 LEU 173 HD23 -0.54 0.00 -0.07 -0.04 0.89 0.25 1bgaA1 SER 174 H -0.47 0.40 -0.33 -0.55 8.46 7.52 1bgaA1 SER 174 HA -0.31 0.01 0.51 -0.75 4.49 3.95 1bgaA1 SER 174 HB2 -0.35 0.34 0.01 -0.04 3.95 3.91 1bgaA1 SER 174 HB3 -0.33 0.01 -0.36 -0.04 3.93 3.21 1bgaA1 ASN 175 H -0.37 0.36 -0.17 -0.55 8.53 7.80 1bgaA1 ASN 175 HA -0.22 0.11 0.93 -0.75 4.76 4.82 1bgaA1 ASN 175 HB2 -0.35 0.27 0.11 -0.04 2.88 2.87 1bgaA1 ASN 175 HB3 -0.24 -0.13 -0.06 -0.04 2.79 2.32 1bgaA1 ASN 175 HD21 -0.14 -0.07 0.04 -0.04 7.03 6.82 1bgaA1 ASN 175 HD22 -0.30 0.19 0.24 -0.04 7.74 7.83 1bgaA1 MET 176 H -0.33 0.33 0.02 -0.55 8.47 7.94 1bgaA1 MET 176 HA -0.28 -0.02 0.78 -0.75 4.52 4.24 1bgaA1 MET 176 HB2 -0.38 -0.07 -0.03 -0.04 2.15 1.63 1bgaA1 MET 176 HB3 -0.36 0.18 0.21 -0.04 2.03 2.02 1bgaA1 MET 176 HG2 -1.42 -0.04 -0.06 -0.04 2.63 1.07 1bgaA1 MET 176 HG3 -0.74 0.03 -0.23 -0.04 2.56 1.58 1bgaA1 MET 176 HE3 -0.38 0.01 -0.02 -0.04 2.10 1.67 1bgaA1 LEU 177 H -0.24 0.36 0.19 -0.55 8.37 8.13 1bgaA1 LEU 177 HA -0.09 0.12 0.66 -0.75 4.35 4.29 1bgaA1 LEU 177 HB2 -0.12 0.02 0.18 -0.04 1.64 1.69 1bgaA1 LEU 177 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 1bgaA1 LEU 177 HG -0.12 0.00 -0.05 -0.04 1.64 1.44 1bgaA1 LEU 177 HD13 0.17 -0.03 -0.06 -0.04 0.93 0.97 1bgaA1 LEU 177 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 1bgaA1 GLY 178 H -0.18 -0.01 -0.38 -0.55 8.43 7.32 1bgaA1 GLY 178 HA2 -0.13 0.07 0.02 -0.51 4.01 3.46 1bgaA1 GLY 178 HA3 -0.05 0.09 0.04 -0.51 4.01 3.58 1bgaA1 VAL 179 H -0.09 0.25 -0.20 -0.55 8.24 7.66 1bgaA1 VAL 179 HA 0.17 0.19 0.51 -0.75 4.13 4.24 1bgaA1 VAL 179 HB -0.09 -0.09 0.01 -0.04 2.12 1.90 1bgaA1 VAL 179 HG13 0.21 -0.03 -0.05 -0.04 0.97 1.06 1bgaA1 VAL 179 HG23 0.05 0.02 -0.06 -0.04 0.95 0.91 1bgaA1 HIS 180 H -0.14 0.20 -0.13 -0.55 8.41 7.80 1bgaA1 HIS 180 HA -0.30 0.16 0.83 -0.75 4.63 4.57 1bgaA1 HIS 180 HB2 -0.34 -0.02 -0.17 -0.04 3.26 2.69 1bgaA1 HIS 180 HB3 -0.25 0.04 -0.01 -0.04 3.20 2.93 1bgaA1 HIS 180 HD2 0.33 0.38 -0.36 -0.04 6.97 7.27 1bgaA1 HIS 180 HE1 0.13 -0.01 -0.09 -0.04 7.75 7.74 1bgaA1 ALA 181 H -2.00 0.04 0.06 -0.55 8.40 5.96 1bgaA1 ALA 181 HA -1.41 0.13 0.36 -0.75 4.34 2.66 1bgaA1 ALA 181 HB3 -1.38 -0.01 -0.07 -0.04 1.41 -0.08 1bgaA1 PRO 182 HA -0.39 0.01 0.32 -0.51 4.44 3.88 1bgaA1 PRO 182 HB2 -0.13 0.09 0.08 -0.04 2.28 2.27 1bgaA1 PRO 182 HB3 -0.14 -0.07 0.10 -0.04 2.02 1.87 1bgaA1 PRO 182 HG2 -0.17 0.04 -0.06 -0.04 2.03 1.80 1bgaA1 PRO 182 HG3 -0.10 -0.02 0.04 -0.04 2.03 1.92 1bgaA1 PRO 182 HD2 -0.22 0.16 0.18 -0.04 3.68 3.76 1bgaA1 PRO 182 HD3 -0.12 -0.01 0.22 -0.04 3.65 3.69 1bgaA1 GLY 183 H -0.46 0.46 0.28 -0.55 8.43 8.16 1bgaA1 GLY 183 HA2 -0.19 0.10 0.23 -0.51 4.01 3.64 1bgaA1 GLY 183 HA3 0.04 0.02 0.35 -0.51 4.01 3.90 1bgaA1 LEU 184 H -0.18 0.17 0.08 -0.55 8.37 7.89 1bgaA1 LEU 184 HA -0.08 0.15 0.58 -0.75 4.35 4.25 1bgaA1 LEU 184 HB2 -0.15 -0.06 0.12 -0.04 1.64 1.51 1bgaA1 LEU 184 HB3 -0.11 -0.08 0.11 -0.04 1.64 1.51 1bgaA1 LEU 184 HG -0.12 -0.03 -0.18 -0.04 1.64 1.27 1bgaA1 LEU 184 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 1bgaA1 LEU 184 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 1bgaA1 THR 185 H -0.10 0.07 0.00 -0.55 8.28 7.71 1bgaA1 THR 185 HA -0.15 0.20 0.46 -0.75 4.39 4.14 1bgaA1 THR 185 HB -0.09 -0.01 0.13 -0.04 4.32 4.31 1bgaA1 THR 185 HG23 -0.06 0.01 -0.47 -0.04 1.22 0.66 1bgaA1 ASN 186 H -0.18 0.94 0.24 -0.55 8.53 8.98 1bgaA1 ASN 186 HA -0.13 0.15 0.90 -0.75 4.76 4.93 1bgaA1 ASN 186 HB2 -0.10 0.11 -0.11 -0.04 2.88 2.74 1bgaA1 ASN 186 HB3 -0.13 -0.03 0.14 -0.04 2.79 2.73 1bgaA1 ASN 186 HD21 -0.07 0.03 0.05 -0.04 7.03 7.00 1bgaA1 ASN 186 HD22 -0.07 0.11 0.06 -0.04 7.74 7.79 1bgaA1 LEU 187 H -0.17 0.27 0.14 -0.55 8.37 8.07 1bgaA1 LEU 187 HA -0.31 0.06 0.35 -0.75 4.35 3.69 1bgaA1 LEU 187 HB2 -0.16 0.08 0.18 -0.04 1.64 1.70 1bgaA1 LEU 187 HB3 -0.16 0.04 0.03 -0.04 1.64 1.51 1bgaA1 LEU 187 HG -0.18 0.02 0.03 -0.04 1.64 1.46 1bgaA1 LEU 187 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 1bgaA1 LEU 187 HD23 -0.52 -0.02 -0.05 -0.04 0.89 0.26 1bgaA1 GLN 188 H -0.14 0.18 -0.04 -0.55 8.47 7.92 1bgaA1 GLN 188 HA -0.14 0.07 0.37 -0.75 4.36 3.90 1bgaA1 GLN 188 HB2 -0.08 0.09 0.12 -0.04 2.15 2.24 1bgaA1 GLN 188 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.97 1bgaA1 GLN 188 HG2 -0.05 0.07 0.04 -0.04 2.40 2.41 1bgaA1 GLN 188 HG3 -0.07 -0.01 -0.09 -0.04 2.39 2.18 1bgaA1 GLN 188 HE21 -0.06 0.53 0.14 -0.04 6.97 7.54 1bgaA1 GLN 188 HE22 -0.08 -0.14 0.12 -0.04 7.69 7.54 1bgaA1 THR 189 H -0.14 0.09 -0.35 -0.55 8.28 7.34 1bgaA1 THR 189 HA -0.11 0.05 0.35 -0.75 4.39 3.94 1bgaA1 THR 189 HB -0.16 0.23 0.12 -0.04 4.32 4.47 1bgaA1 THR 189 HG23 -0.11 -0.00 -0.04 -0.04 1.22 1.03 1bgaA1 ALA 190 H -0.28 0.52 -0.21 -0.55 8.40 7.88 1bgaA1 ALA 190 HA -0.44 0.06 0.36 -0.75 4.34 3.58 1bgaA1 ALA 190 HB3 -0.64 0.00 -0.12 -0.04 1.41 0.61 1bgaA1 ILE 191 H -0.31 0.56 -0.16 -0.55 8.25 7.79 1bgaA1 ILE 191 HA -0.14 -0.01 0.37 -0.75 4.18 3.64 1bgaA1 ILE 191 HB -0.14 0.14 0.10 -0.04 1.89 1.94 1bgaA1 ILE 191 HG12 -0.38 -0.05 -0.08 -0.04 1.49 0.94 1bgaA1 ILE 191 HG13 -0.40 0.14 -0.03 -0.04 1.21 0.88 1bgaA1 ILE 191 HG23 0.13 -0.02 -0.22 -0.04 0.93 0.78 1bgaA1 ILE 191 HD13 -0.33 -0.03 -0.24 -0.04 0.88 0.25 1bgaA1 ASP 192 H -0.16 0.62 -0.10 -0.55 8.40 8.21 1bgaA1 ASP 192 HA -0.24 0.00 0.45 -0.75 4.63 4.09 1bgaA1 ASP 192 HB2 -0.10 0.07 0.21 -0.04 2.71 2.85 1bgaA1 ASP 192 HB3 -0.13 0.03 0.11 -0.04 2.70 2.68 1bgaA1 VAL 193 H -0.17 0.60 -0.15 -0.55 8.24 7.97 1bgaA1 VAL 193 HA 0.03 0.09 0.22 -0.75 4.13 3.72 1bgaA1 VAL 193 HB -0.27 0.13 0.16 -0.04 2.12 2.10 1bgaA1 VAL 193 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.52 1bgaA1 VAL 193 HG23 -0.04 0.06 -0.01 -0.04 0.95 0.92 1bgaA1 GLY 194 H -0.19 0.63 -0.13 -0.55 8.43 8.19 1bgaA1 GLY 194 HA2 0.05 -0.05 0.38 -0.51 4.01 3.89 1bgaA1 GLY 194 HA3 0.23 0.06 0.29 -0.51 4.01 4.09 1bgaA1 HIS 195 H 0.07 0.65 -0.17 -0.55 8.41 8.40 1bgaA1 HIS 195 HA 0.09 0.02 0.37 -0.75 4.63 4.35 1bgaA1 HIS 195 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.28 1bgaA1 HIS 195 HB3 -0.21 0.12 0.16 -0.04 3.20 3.23 1bgaA1 HIS 195 HD2 0.13 0.12 -0.07 -0.04 6.97 7.11 1bgaA1 HIS 195 HE1 0.09 -0.05 -0.10 -0.04 7.75 7.65 1bgaA1 HIS 196 H -0.20 0.78 0.01 -0.55 8.41 8.45 1bgaA1 HIS 196 HA -0.08 -0.02 0.45 -0.75 4.63 4.22 1bgaA1 HIS 196 HB2 0.20 0.20 0.14 -0.04 3.26 3.76 1bgaA1 HIS 196 HB3 0.25 -0.17 0.01 -0.04 3.20 3.25 1bgaA1 HIS 196 HD2 0.08 -0.06 -0.08 -0.04 6.97 6.86 1bgaA1 HIS 196 HE1 0.07 0.15 0.00 -0.04 7.75 7.93 1bgaA1 LEU 197 H -0.32 0.65 -0.17 -0.55 8.37 7.98 1bgaA1 LEU 197 HA -1.04 -0.01 0.48 -0.75 4.35 3.03 1bgaA1 LEU 197 HB2 -2.32 -0.11 0.06 -0.04 1.64 -0.77 1bgaA1 LEU 197 HB3 -1.30 0.10 0.09 -0.04 1.64 0.49 1bgaA1 LEU 197 HG -0.46 0.27 0.09 -0.04 1.64 1.50 1bgaA1 LEU 197 HD13 -1.00 -0.03 -0.23 -0.04 0.93 -0.37 1bgaA1 LEU 197 HD23 -0.72 -0.03 -0.06 -0.04 0.89 0.03 1bgaA1 LEU 198 H -0.23 0.44 -0.26 -0.55 8.37 7.77 1bgaA1 LEU 198 HA -0.14 0.02 0.45 -0.75 4.35 3.92 1bgaA1 LEU 198 HB2 -0.12 0.17 0.21 -0.04 1.64 1.86 1bgaA1 LEU 198 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.50 1bgaA1 LEU 198 HG 0.10 0.11 0.10 -0.04 1.64 1.91 1bgaA1 LEU 198 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.81 1bgaA1 LEU 198 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.88 1bgaA1 VAL 199 H -0.17 0.47 -0.10 -0.55 8.24 7.89 1bgaA1 VAL 199 HA -0.05 0.05 0.37 -0.75 4.13 3.75 1bgaA1 VAL 199 HB -0.01 0.07 0.17 -0.04 2.12 2.30 1bgaA1 VAL 199 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1bgaA1 VAL 199 HG23 -0.26 0.06 0.03 -0.04 0.95 0.74 1bgaA1 ALA 200 H 0.01 0.58 -0.14 -0.55 8.40 8.31 1bgaA1 ALA 200 HA 0.20 -0.01 0.33 -0.75 4.34 4.10 1bgaA1 ALA 200 HB3 0.21 0.01 0.12 -0.04 1.41 1.70 1bgaA1 HIS 201 H 0.07 0.60 -0.27 -0.55 8.41 8.26 1bgaA1 HIS 201 HA 0.22 -0.09 0.40 -0.75 4.63 4.41 1bgaA1 HIS 201 HB2 0.15 -0.15 0.11 -0.04 3.26 3.34 1bgaA1 HIS 201 HB3 -0.06 0.18 0.26 -0.04 3.20 3.53 1bgaA1 HIS 201 HD2 -0.05 0.12 0.04 -0.04 6.97 7.03 1bgaA1 HIS 201 HE1 -0.02 -0.03 -0.14 -0.04 7.75 7.51 1bgaA1 GLY 202 H 0.04 0.61 -0.03 -0.55 8.43 8.50 1bgaA1 GLY 202 HA2 -0.23 0.09 0.41 -0.51 4.01 3.76 1bgaA1 GLY 202 HA3 -0.04 0.13 0.22 -0.51 4.01 3.80 1bgaA1 LEU 203 H 0.01 0.60 -0.11 -0.55 8.37 8.33 1bgaA1 LEU 203 HA 0.01 0.01 0.43 -0.75 4.35 4.04 1bgaA1 LEU 203 HB2 0.09 0.10 0.11 -0.04 1.64 1.90 1bgaA1 LEU 203 HB3 0.05 -0.08 0.01 -0.04 1.64 1.58 1bgaA1 LEU 203 HG 0.03 0.12 0.03 -0.04 1.64 1.78 1bgaA1 LEU 203 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.82 1bgaA1 LEU 203 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1bgaA1 SER 204 H 0.08 0.60 -0.13 -0.55 8.46 8.46 1bgaA1 SER 204 HA 0.11 -0.04 0.44 -0.75 4.49 4.24 1bgaA1 SER 204 HB2 0.16 0.12 0.14 -0.04 3.95 4.33 1bgaA1 SER 204 HB3 0.15 -0.08 0.04 -0.04 3.93 4.00 1bgaA1 VAL 205 H -0.12 0.56 -0.18 -0.55 8.24 7.95 1bgaA1 VAL 205 HA -0.11 -0.01 0.41 -0.75 4.13 3.67 1bgaA1 VAL 205 HB -0.17 0.18 0.12 -0.04 2.12 2.21 1bgaA1 VAL 205 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 1bgaA1 VAL 205 HG23 -0.38 0.05 -0.03 -0.04 0.95 0.56 1bgaA1 ARG 206 H -0.03 0.47 -0.10 -0.55 8.46 8.25 1bgaA1 ARG 206 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1bgaA1 ARG 206 HB2 0.00 0.21 0.28 -0.04 1.90 2.35 1bgaA1 ARG 206 HB3 -0.00 -0.09 0.02 -0.04 1.80 1.69 1bgaA1 ARG 206 HG2 -0.02 0.03 0.09 -0.04 1.67 1.72 1bgaA1 ARG 206 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 1bgaA1 ARG 206 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.14 1bgaA1 ARG 206 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1bgaA1 ARG 207 H 0.05 0.60 -0.04 -0.55 8.46 8.52 1bgaA1 ARG 207 HA 0.01 -0.05 0.36 -0.75 4.34 3.91 1bgaA1 ARG 207 HB2 0.16 0.13 0.13 -0.04 1.90 2.27 1bgaA1 ARG 207 HB3 0.11 -0.05 -0.01 -0.04 1.80 1.81 1bgaA1 ARG 207 HG2 0.03 0.14 0.05 -0.04 1.67 1.85 1bgaA1 ARG 207 HG3 0.02 -0.04 0.00 -0.04 1.67 1.60 1bgaA1 ARG 207 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1bgaA1 ARG 207 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1bgaA1 PHE 208 H 0.11 0.50 -0.37 -0.55 8.34 8.03 1bgaA1 PHE 208 HA -0.68 -0.06 0.31 -0.75 4.62 3.43 1bgaA1 PHE 208 HB2 -0.71 -0.00 0.08 -0.04 3.15 2.48 1bgaA1 PHE 208 HB3 -0.34 0.21 0.18 -0.04 3.06 3.07 1bgaA1 PHE 208 HD2 -1.59 -0.03 -0.16 -0.04 7.28 5.46 1bgaA1 PHE 208 HE2 -1.10 0.06 -0.26 -0.04 7.38 6.04 1bgaA1 PHE 208 HZ -0.13 0.07 -0.78 -0.04 7.32 6.44 1bgaA1 ARG 209 H 0.01 0.61 -0.11 -0.55 8.46 8.41 1bgaA1 ARG 209 HA -0.11 0.05 0.38 -0.75 4.34 3.91 1bgaA1 ARG 209 HB2 -0.02 0.08 0.26 -0.04 1.90 2.18 1bgaA1 ARG 209 HB3 -0.03 -0.08 0.07 -0.04 1.80 1.72 1bgaA1 ARG 209 HG2 0.06 0.24 0.09 -0.04 1.67 2.02 1bgaA1 ARG 209 HG3 0.00 -0.05 0.01 -0.04 1.67 1.59 1bgaA1 ARG 209 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1bgaA1 ARG 209 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1bgaA1 GLU 210 H -0.05 0.70 0.06 -0.55 8.60 8.76 1bgaA1 GLU 210 HA -0.06 -0.00 0.34 -0.75 4.29 3.81 1bgaA1 GLU 210 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 1bgaA1 GLU 210 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.85 1bgaA1 GLU 210 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.23 1bgaA1 GLU 210 HG3 -0.03 0.14 0.06 -0.04 2.34 2.47 1bgaA1 LEU 211 H -0.12 0.71 -0.12 -0.55 8.37 8.29 1bgaA1 LEU 211 HA -0.11 -0.01 0.45 -0.75 4.35 3.92 1bgaA1 LEU 211 HB2 -0.20 0.11 0.03 -0.04 1.64 1.55 1bgaA1 LEU 211 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.41 1bgaA1 LEU 211 HG -0.04 0.01 0.05 -0.04 1.64 1.62 1bgaA1 LEU 211 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 1bgaA1 LEU 211 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1bgaA1 GLY 212 H -0.22 0.35 -0.62 -0.55 8.43 7.40 1bgaA1 GLY 212 HA2 -0.20 0.08 0.32 -0.51 4.01 3.70 1bgaA1 GLY 212 HA3 -0.16 -0.07 0.34 -0.51 4.01 3.61 1bgaA1 THR 213 H -0.58 0.28 -0.16 -0.55 8.28 7.27 1bgaA1 THR 213 HA -0.03 -0.01 0.35 -0.75 4.39 3.94 1bgaA1 THR 213 HB -1.99 -0.02 -0.04 -0.04 4.32 2.23 1bgaA1 THR 213 HG23 -0.30 0.06 -0.00 -0.04 1.22 0.93 1bgaA1 SER 214 H 0.12 0.07 0.13 -0.55 8.46 8.23 1bgaA1 SER 214 HA -0.05 0.07 0.50 -0.75 4.49 4.26 1bgaA1 SER 214 HB2 -0.08 -0.07 0.05 -0.04 3.95 3.80 1bgaA1 SER 214 HB3 -0.33 -0.08 0.04 -0.04 3.93 3.52 1bgaA1 GLY 215 H 0.03 0.04 0.18 -0.55 8.43 8.13 1bgaA1 GLY 215 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.86 1bgaA1 GLY 215 HA3 0.19 0.11 0.72 -0.51 4.01 4.52 1bgaA1 GLN 216 H -0.01 0.55 0.27 -0.55 8.47 8.73 1bgaA1 GLN 216 HA 0.07 0.18 0.88 -0.75 4.36 4.74 1bgaA1 GLN 216 HB2 0.03 -0.06 0.05 -0.04 2.15 2.14 1bgaA1 GLN 216 HB3 0.03 0.03 -0.02 -0.04 2.02 2.03 1bgaA1 GLN 216 HG2 -0.13 0.21 0.20 -0.04 2.40 2.63 1bgaA1 GLN 216 HG3 -0.06 -0.12 -0.14 -0.04 2.39 2.03 1bgaA1 GLN 216 HE21 0.33 0.00 -0.11 -0.04 6.97 7.15 1bgaA1 GLN 216 HE22 0.51 -0.03 -0.08 -0.04 7.69 8.06 1bgaA1 ILE 217 H -0.14 0.19 0.24 -0.55 8.25 7.99 1bgaA1 ILE 217 HA -0.15 0.29 0.96 -0.75 4.18 4.53 1bgaA1 ILE 217 HB -1.57 0.08 -0.28 -0.04 1.89 0.08 1bgaA1 ILE 217 HG12 -0.18 0.00 -0.14 -0.04 1.49 1.13 1bgaA1 ILE 217 HG13 -0.16 -0.04 -0.18 -0.04 1.21 0.79 1bgaA1 ILE 217 HG23 -0.51 0.00 -0.00 -0.04 0.93 0.37 1bgaA1 ILE 217 HD13 -0.48 -0.01 -0.17 -0.04 0.88 0.18 1bgaA1 GLY 218 H 0.01 0.47 0.32 -0.55 8.43 8.69 1bgaA1 GLY 218 HA2 0.08 0.12 0.69 -0.51 4.01 4.39 1bgaA1 GLY 218 HA3 0.09 0.30 0.47 -0.51 4.01 4.35 1bgaA1 ILE 219 H 0.08 0.42 0.42 -0.55 8.25 8.62 1bgaA1 ILE 219 HA 0.10 -0.04 0.97 -0.75 4.18 4.45 1bgaA1 ILE 219 HB -0.22 0.06 0.00 -0.04 1.89 1.70 1bgaA1 ILE 219 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.38 1bgaA1 ILE 219 HG13 0.07 -0.17 0.24 -0.04 1.21 1.30 1bgaA1 ILE 219 HG23 -0.11 0.04 0.05 -0.04 0.93 0.87 1bgaA1 ILE 219 HD13 -0.27 0.02 -0.00 -0.04 0.88 0.58 1bgaA1 ALA 220 H 0.07 0.54 0.25 -0.55 8.40 8.72 1bgaA1 ALA 220 HA 0.09 0.46 1.28 -0.75 4.34 5.41 1bgaA1 ALA 220 HB3 0.07 -0.02 0.00 -0.04 1.41 1.43 1bgaA1 PRO 221 HA 0.04 -0.16 0.70 -0.51 4.44 4.51 1bgaA1 PRO 221 HB2 0.19 0.20 0.06 -0.04 2.28 2.69 1bgaA1 PRO 221 HB3 0.09 -0.01 0.17 -0.04 2.02 2.24 1bgaA1 PRO 221 HG2 0.15 0.01 0.12 -0.04 2.03 2.27 1bgaA1 PRO 221 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 1bgaA1 PRO 221 HD2 0.10 0.43 0.31 -0.04 3.68 4.48 1bgaA1 PRO 221 HD3 0.06 0.04 -0.07 -0.04 3.65 3.64 1bgaA1 ASN 222 H 0.15 -0.07 0.27 -0.55 8.53 8.33 1bgaA1 ASN 222 HA 0.16 0.09 0.85 -0.75 4.76 5.10 1bgaA1 ASN 222 HB2 0.19 0.12 0.07 -0.04 2.88 3.23 1bgaA1 ASN 222 HB3 0.19 -0.03 0.11 -0.04 2.79 3.01 1bgaA1 ASN 222 HD21 0.38 -0.07 -0.07 -0.04 7.03 7.23 1bgaA1 ASN 222 HD22 0.21 0.09 -0.09 -0.04 7.74 7.91 1bgaA1 VAL 223 H 0.16 0.67 0.31 -0.55 8.24 8.83 1bgaA1 VAL 223 HA 0.16 0.08 0.82 -0.75 4.13 4.44 1bgaA1 VAL 223 HB 0.19 -0.00 0.04 -0.04 2.12 2.31 1bgaA1 VAL 223 HG13 0.25 0.02 -0.20 -0.04 0.97 1.00 1bgaA1 VAL 223 HG23 0.18 0.01 -0.07 -0.04 0.95 1.03 1bgaA1 SER 224 H -0.04 0.18 0.22 -0.55 8.46 8.28 1bgaA1 SER 224 HA -0.24 0.20 0.89 -0.75 4.49 4.58 1bgaA1 SER 224 HB2 -0.60 -0.04 0.02 -0.04 3.95 3.29 1bgaA1 SER 224 HB3 -1.68 -0.03 -0.04 -0.04 3.93 2.13 1bgaA1 TRP 225 H -0.00 0.25 0.11 -0.55 7.97 7.78 1bgaA1 TRP 225 HA -0.14 0.12 0.52 -0.75 4.62 4.36 1bgaA1 TRP 225 HB2 0.05 0.10 -0.10 -0.04 3.23 3.25 1bgaA1 TRP 225 HB3 0.09 -0.08 0.13 -0.04 3.23 3.33 1bgaA1 TRP 225 HD1 0.03 -0.10 -0.15 -0.04 7.22 6.96 1bgaA1 TRP 225 HE1 -0.01 -0.01 -0.13 -0.04 10.20 10.01 1bgaA1 TRP 225 HE3 -0.23 0.17 0.18 -0.04 7.59 7.66 1bgaA1 TRP 225 HZ2 -0.04 0.00 -0.05 -0.04 7.44 7.31 1bgaA1 TRP 225 HZ3 -1.21 -0.01 0.02 -0.04 7.13 5.88 1bgaA1 TRP 225 HH2 -0.13 0.01 -0.02 -0.04 7.19 7.01 1bgaA1 ALA 226 H -0.96 0.30 0.13 -0.55 8.40 7.33 1bgaA1 ALA 226 HA -0.25 0.25 0.97 -0.75 4.34 4.55 1bgaA1 ALA 226 HB3 -0.29 -0.00 -0.08 -0.04 1.41 0.99 1bgaA1 VAL 227 H -0.17 0.57 0.37 -0.55 8.24 8.46 1bgaA1 VAL 227 HA -0.23 0.18 0.78 -0.75 4.13 4.11 1bgaA1 VAL 227 HB -0.02 0.03 0.10 -0.04 2.12 2.19 1bgaA1 VAL 227 HG13 0.01 0.00 -0.10 -0.04 0.97 0.83 1bgaA1 VAL 227 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 1bgaA1 PRO 228 HA -0.02 0.20 0.68 -0.51 4.44 4.80 1bgaA1 PRO 228 HB2 -0.02 0.27 -0.00 -0.04 2.28 2.49 1bgaA1 PRO 228 HB3 -0.06 -0.04 -0.20 -0.04 2.02 1.68 1bgaA1 PRO 228 HG2 -0.04 0.06 0.02 -0.04 2.03 2.03 1bgaA1 PRO 228 HG3 -0.06 0.02 0.03 -0.04 2.03 1.98 1bgaA1 PRO 228 HD2 -0.07 0.09 0.20 -0.04 3.68 3.86 1bgaA1 PRO 228 HD3 -0.14 0.14 0.15 -0.04 3.65 3.76 1bgaA1 TYR 229 H 0.12 0.43 0.33 -0.55 8.29 8.62 1bgaA1 TYR 229 HA -0.02 0.09 0.49 -0.75 4.56 4.37 1bgaA1 TYR 229 HB2 -0.02 0.04 -0.07 -0.04 3.06 2.97 1bgaA1 TYR 229 HB3 -0.01 -0.15 0.10 -0.04 2.98 2.88 1bgaA1 TYR 229 HD2 -0.00 -0.03 -0.08 -0.04 7.15 6.99 1bgaA1 TYR 229 HE2 0.00 0.01 -0.04 -0.04 6.85 6.77 1bgaA1 SER 230 H 0.11 -0.02 0.11 -0.55 8.46 8.12 1bgaA1 SER 230 HA -0.09 0.31 0.91 -0.75 4.49 4.86 1bgaA1 SER 230 HB2 0.01 0.04 0.17 -0.04 3.95 4.14 1bgaA1 SER 230 HB3 0.12 0.06 0.06 -0.04 3.93 4.12 1bgaA1 THR 231 H -0.02 0.17 0.12 -0.55 8.28 8.00 1bgaA1 THR 231 HA -0.03 0.21 0.51 -0.75 4.39 4.33 1bgaA1 THR 231 HB -0.02 0.03 0.12 -0.04 4.32 4.41 1bgaA1 THR 231 HG23 -0.03 0.03 0.00 -0.04 1.22 1.18 1bgaA1 SER 232 H 0.01 -0.05 -0.40 -0.55 8.46 7.47 1bgaA1 SER 232 HA -0.01 0.14 0.41 -0.75 4.49 4.28 1bgaA1 SER 232 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1bgaA1 SER 232 HB3 0.02 0.10 0.11 -0.04 3.93 4.12 1bgaA1 GLU 233 H -0.03 0.19 0.21 -0.55 8.60 8.43 1bgaA1 GLU 233 HA -0.05 0.17 0.45 -0.75 4.29 4.11 1bgaA1 GLU 233 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 1bgaA1 GLU 233 HB3 -0.06 0.02 0.05 -0.04 1.99 1.96 1bgaA1 GLU 233 HG2 -0.04 0.05 0.04 -0.04 2.34 2.34 1bgaA1 GLU 233 HG3 -0.06 -0.01 0.04 -0.04 2.34 2.27 1bgaA1 GLU 234 H -0.05 0.07 -0.10 -0.55 8.60 7.97 1bgaA1 GLU 234 HA -0.16 0.16 0.42 -0.75 4.29 3.96 1bgaA1 GLU 234 HB2 -0.46 0.08 0.06 -0.04 2.09 1.73 1bgaA1 GLU 234 HB3 -0.21 0.06 0.09 -0.04 1.99 1.90 1bgaA1 GLU 234 HG2 0.00 -0.13 0.07 -0.04 2.34 2.25 1bgaA1 GLU 234 HG3 0.11 -0.03 -0.03 -0.04 2.34 2.34 1bgaA1 ASP 235 H 0.01 0.09 -0.25 -0.55 8.40 7.70 1bgaA1 ASP 235 HA 0.06 -0.05 0.45 -0.75 4.63 4.34 1bgaA1 ASP 235 HB2 0.02 0.19 0.09 -0.04 2.71 2.97 1bgaA1 ASP 235 HB3 0.03 0.08 0.13 -0.04 2.70 2.89 1bgaA1 LYS 236 H -0.04 0.44 -0.27 -0.55 8.42 8.00 1bgaA1 LYS 236 HA -0.09 0.05 0.38 -0.75 4.32 3.91 1bgaA1 LYS 236 HB2 -0.06 0.11 0.05 -0.04 1.87 1.93 1bgaA1 LYS 236 HB3 -0.07 0.07 0.16 -0.04 1.79 1.91 1bgaA1 LYS 236 HG2 -0.10 -0.03 -0.17 -0.04 1.46 1.12 1bgaA1 LYS 236 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 1bgaA1 LYS 236 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 1bgaA1 LYS 236 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.53 1bgaA1 LYS 236 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1bgaA1 LYS 236 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 1bgaA1 ALA 237 H -0.09 0.49 -0.23 -0.55 8.40 8.03 1bgaA1 ALA 237 HA -0.14 0.02 0.44 -0.75 4.34 3.90 1bgaA1 ALA 237 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1bgaA1 ALA 238 H -0.06 0.52 -0.15 -0.55 8.40 8.16 1bgaA1 ALA 238 HA -0.17 0.12 0.33 -0.75 4.34 3.87 1bgaA1 ALA 238 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1bgaA1 CYS 239 H -0.13 0.51 -0.34 -0.55 8.50 8.00 1bgaA1 CYS 239 HA -0.22 -0.04 0.26 -0.75 4.58 3.83 1bgaA1 CYS 239 HB2 -0.21 0.16 0.00 -0.04 2.97 2.88 1bgaA1 CYS 239 HB3 -0.35 0.09 -0.14 -0.04 2.97 2.53 1bgaA1 ALA 240 H -0.15 0.42 -0.31 -0.55 8.40 7.80 1bgaA1 ALA 240 HA -0.12 0.01 0.47 -0.75 4.34 3.94 1bgaA1 ALA 240 HB3 -0.21 0.05 0.13 -0.04 1.41 1.33 1bgaA1 ARG 241 H -0.11 0.61 -0.17 -0.55 8.46 8.24 1bgaA1 ARG 241 HA -0.15 -0.04 0.38 -0.75 4.34 3.77 1bgaA1 ARG 241 HB2 -0.41 0.19 0.13 -0.04 1.90 1.77 1bgaA1 ARG 241 HB3 -0.63 -0.06 -0.00 -0.04 1.80 1.07 1bgaA1 ARG 241 HG2 -0.40 -0.12 -0.06 -0.04 1.67 1.04 1bgaA1 ARG 241 HG3 -0.26 0.18 -0.02 -0.04 1.67 1.53 1bgaA1 ARG 241 HD2 -2.14 -0.03 -0.02 -0.04 3.22 0.99 1bgaA1 ARG 241 HD3 -1.46 -0.05 -0.07 -0.04 3.22 1.60 1bgaA1 THR 242 H -0.21 0.54 -0.16 -0.55 8.28 7.89 1bgaA1 THR 242 HA -0.21 0.00 0.29 -0.75 4.39 3.71 1bgaA1 THR 242 HB -0.24 0.06 0.05 -0.04 4.32 4.15 1bgaA1 THR 242 HG23 -0.26 -0.03 -0.21 -0.04 1.22 0.68 1bgaA1 ILE 243 H -0.20 0.66 -0.18 -0.55 8.25 7.98 1bgaA1 ILE 243 HA -0.17 -0.01 0.40 -0.75 4.18 3.65 1bgaA1 ILE 243 HB -0.20 0.07 0.20 -0.04 1.89 1.92 1bgaA1 ILE 243 HG12 -0.55 -0.11 -0.01 -0.04 1.49 0.77 1bgaA1 ILE 243 HG13 -0.46 0.11 0.10 -0.04 1.21 0.92 1bgaA1 ILE 243 HG23 -0.26 0.01 -0.08 -0.04 0.93 0.56 1bgaA1 ILE 243 HD13 -1.09 0.05 0.02 -0.04 0.88 -0.18 1bgaA1 SER 244 H 0.06 0.74 -0.01 -0.55 8.46 8.71 1bgaA1 SER 244 HA 0.26 -0.14 0.43 -0.75 4.49 4.29 1bgaA1 SER 244 HB2 0.22 0.13 0.13 -0.04 3.95 4.39 1bgaA1 SER 244 HB3 0.30 -0.12 0.05 -0.04 3.93 4.12 1bgaA1 LEU 245 H -0.03 0.60 -0.20 -0.55 8.37 8.20 1bgaA1 LEU 245 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 1bgaA1 LEU 245 HB2 -0.26 0.09 0.08 -0.04 1.64 1.51 1bgaA1 LEU 245 HB3 -0.02 0.06 0.03 -0.04 1.64 1.66 1bgaA1 LEU 245 HG -0.22 -0.04 -0.09 -0.04 1.64 1.24 1bgaA1 LEU 245 HD13 -0.96 -0.01 0.01 -0.04 0.93 -0.07 1bgaA1 LEU 245 HD23 -0.46 -0.00 -0.07 -0.04 0.89 0.31 1bgaA1 HIS 246 H 0.17 0.33 -0.22 -0.55 8.41 8.15 1bgaA1 HIS 246 HA 0.31 -0.04 0.50 -0.75 4.63 4.65 1bgaA1 HIS 246 HB2 -0.11 0.15 0.23 -0.04 3.26 3.50 1bgaA1 HIS 246 HB3 0.00 0.15 0.06 -0.04 3.20 3.37 1bgaA1 HIS 246 HD2 -0.22 0.05 -0.31 -0.04 6.97 6.44 1bgaA1 HIS 246 HE1 -1.78 -0.01 -0.08 -0.04 7.75 5.84 1bgaA1 SER 247 H 0.31 0.29 0.03 -0.55 8.46 8.54 1bgaA1 SER 247 HA 0.39 0.26 1.21 -0.75 4.49 5.59 1bgaA1 SER 247 HB2 0.33 0.04 0.00 -0.04 3.95 4.29 1bgaA1 SER 247 HB3 0.28 0.02 0.01 -0.04 3.93 4.21 1bgaA1 ASP 248 H 0.36 0.15 0.19 -0.55 8.40 8.55 1bgaA1 ASP 248 HA 0.35 0.04 0.38 -0.75 4.63 4.64 1bgaA1 ASP 248 HB2 0.34 0.04 0.23 -0.04 2.71 3.27 1bgaA1 ASP 248 HB3 0.31 -0.01 0.09 -0.04 2.70 3.05 1bgaA1 TRP 249 H 0.39 0.66 -0.11 -0.55 7.97 8.36 1bgaA1 TRP 249 HA 0.05 -0.01 0.34 -0.75 4.62 4.24 1bgaA1 TRP 249 HB2 -0.04 0.06 0.14 -0.04 3.23 3.35 1bgaA1 TRP 249 HB3 -0.52 0.07 -0.04 -0.04 3.23 2.70 1bgaA1 TRP 249 HD1 -0.04 -0.06 -0.06 -0.04 7.22 7.03 1bgaA1 TRP 249 HE1 0.03 -0.04 -0.16 -0.04 10.20 9.98 1bgaA1 TRP 249 HE3 -0.47 0.05 -0.12 -0.04 7.59 7.01 1bgaA1 TRP 249 HZ2 -0.06 -0.02 -0.10 -0.04 7.44 7.21 1bgaA1 TRP 249 HZ3 0.03 -0.02 -0.05 -0.04 7.13 7.05 1bgaA1 TRP 249 HH2 -0.21 -0.01 -0.04 -0.04 7.19 6.89 1bgaA1 PHE 250 H 0.27 0.32 -0.44 -0.55 8.34 7.93 1bgaA1 PHE 250 HA -0.04 0.15 0.84 -0.75 4.62 4.82 1bgaA1 PHE 250 HB2 0.11 0.11 0.11 -0.04 3.15 3.44 1bgaA1 PHE 250 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.04 1bgaA1 PHE 250 HD2 0.16 0.17 -0.04 -0.04 7.28 7.53 1bgaA1 PHE 250 HE2 0.31 0.02 -0.00 -0.04 7.38 7.67 1bgaA1 PHE 250 HZ 0.33 -0.05 -0.15 -0.04 7.32 7.41 1bgaA1 LEU 251 H 0.16 0.47 0.16 -0.55 8.37 8.61 1bgaA1 LEU 251 HA -0.04 0.14 0.61 -0.75 4.35 4.31 1bgaA1 LEU 251 HB2 -0.03 -0.06 -0.05 -0.04 1.64 1.47 1bgaA1 LEU 251 HB3 -0.55 0.04 0.00 -0.04 1.64 1.09 1bgaA1 LEU 251 HG 0.17 0.03 0.04 -0.04 1.64 1.83 1bgaA1 LEU 251 HD13 0.15 -0.01 -0.04 -0.04 0.93 0.98 1bgaA1 LEU 251 HD23 0.11 0.02 -0.03 -0.04 0.89 0.94 1bgaA1 GLN 252 H 0.02 0.63 0.12 -0.55 8.47 8.69 1bgaA1 GLN 252 HA 0.14 0.04 0.51 -0.75 4.36 4.30 1bgaA1 GLN 252 HB2 0.18 -0.10 0.13 -0.04 2.15 2.31 1bgaA1 GLN 252 HB3 -0.03 0.17 0.08 -0.04 2.02 2.20 1bgaA1 GLN 252 HG2 0.06 -0.01 -0.14 -0.04 2.40 2.28 1bgaA1 GLN 252 HG3 0.21 -0.01 -0.00 -0.04 2.39 2.55 1bgaA1 GLN 252 HE21 0.09 -0.14 -0.33 -0.04 6.97 6.54 1bgaA1 GLN 252 HE22 0.05 0.04 -0.40 -0.04 7.69 7.33 1bgaA1 PRO 253 HA -0.24 -0.09 0.28 -0.51 4.44 3.88 1bgaA1 PRO 253 HB2 -0.34 0.11 -0.04 -0.04 2.28 1.97 1bgaA1 PRO 253 HB3 -0.51 -0.06 -0.12 -0.04 2.02 1.29 1bgaA1 PRO 253 HG2 -1.15 0.16 -0.02 -0.04 2.03 0.98 1bgaA1 PRO 253 HG3 -1.10 -0.11 -0.40 -0.04 2.03 0.37 1bgaA1 PRO 253 HD2 -0.26 0.01 -0.58 -0.04 3.68 2.81 1bgaA1 PRO 253 HD3 -0.30 0.10 0.03 -0.04 3.65 3.43 1bgaA1 ILE 254 H -0.16 0.24 -0.33 -0.55 8.25 7.45 1bgaA1 ILE 254 HA -0.14 0.20 0.11 -0.75 4.18 3.60 1bgaA1 ILE 254 HB -0.22 -0.03 0.18 -0.04 1.89 1.78 1bgaA1 ILE 254 HG12 -0.09 0.13 0.08 -0.04 1.49 1.56 1bgaA1 ILE 254 HG13 -0.14 0.06 0.14 -0.04 1.21 1.22 1bgaA1 ILE 254 HG23 -0.48 0.02 -0.10 -0.04 0.93 0.33 1bgaA1 ILE 254 HD13 -0.30 -0.06 0.02 -0.04 0.88 0.49 1bgaA1 TYR 255 H -0.04 0.44 -0.12 -0.55 8.29 8.02 1bgaA1 TYR 255 HA -0.02 0.23 0.88 -0.75 4.56 4.89 1bgaA1 TYR 255 HB2 -0.25 0.04 0.13 -0.04 3.06 2.94 1bgaA1 TYR 255 HB3 0.08 -0.01 0.03 -0.04 2.98 3.04 1bgaA1 TYR 255 HD2 -0.24 0.04 0.08 -0.04 7.15 6.99 1bgaA1 TYR 255 HE2 -0.05 -0.04 0.00 -0.04 6.85 6.73 1bgaA1 GLN 256 H 0.06 0.62 0.10 -0.55 8.47 8.70 1bgaA1 GLN 256 HA 0.08 0.22 0.97 -0.75 4.36 4.89 1bgaA1 GLN 256 HB2 0.12 -0.02 0.10 -0.04 2.15 2.31 1bgaA1 GLN 256 HB3 0.08 -0.09 0.15 -0.04 2.02 2.13 1bgaA1 GLN 256 HG2 0.14 0.08 -0.07 -0.04 2.40 2.51 1bgaA1 GLN 256 HG3 0.30 -0.05 -0.31 -0.04 2.39 2.28 1bgaA1 GLN 256 HE21 -0.09 -0.04 -0.03 -0.04 6.97 6.78 1bgaA1 GLN 256 HE22 0.11 0.12 0.00 -0.04 7.69 7.88 1bgaA1 GLY 257 H -0.03 0.39 -0.11 -0.55 8.43 8.14 1bgaA1 GLY 257 HA2 -0.05 0.16 0.33 -0.51 4.01 3.93 1bgaA1 GLY 257 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.80 1bgaA1 SER 258 H -0.07 0.36 -0.42 -0.55 8.46 7.79 1bgaA1 SER 258 HA -0.07 0.05 0.57 -0.75 4.49 4.29 1bgaA1 SER 258 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 1bgaA1 SER 258 HB3 0.01 0.10 -0.13 -0.04 3.93 3.87 1bgaA1 TYR 259 H 0.07 0.10 0.07 -0.55 8.29 7.98 1bgaA1 TYR 259 HA -0.34 0.25 0.62 -0.75 4.56 4.33 1bgaA1 TYR 259 HB2 -0.18 -0.06 0.04 -0.04 3.06 2.82 1bgaA1 TYR 259 HB3 -0.37 0.01 -0.08 -0.04 2.98 2.50 1bgaA1 TYR 259 HD2 -1.28 -0.01 0.02 -0.04 7.15 5.84 1bgaA1 TYR 259 HE2 -0.89 0.00 -0.05 -0.04 6.85 5.87 1bgaA1 PRO 260 HA 0.20 0.09 0.40 -0.51 4.44 4.61 1bgaA1 PRO 260 HB2 0.16 -0.11 0.10 -0.04 2.28 2.39 1bgaA1 PRO 260 HB3 0.38 0.04 0.03 -0.04 2.02 2.43 1bgaA1 PRO 260 HG2 0.33 -0.01 -0.22 -0.04 2.03 2.09 1bgaA1 PRO 260 HG3 0.21 0.12 -0.08 -0.04 2.03 2.24 1bgaA1 PRO 260 HD2 -0.20 0.06 0.10 -0.04 3.68 3.60 1bgaA1 PRO 260 HD3 -0.12 0.34 0.10 -0.04 3.65 3.93 1bgaA1 GLN 261 H 0.17 0.26 0.23 -0.55 8.47 8.58 1bgaA1 GLN 261 HA 0.12 0.08 0.29 -0.75 4.36 4.10 1bgaA1 GLN 261 HB2 0.10 0.13 0.16 -0.04 2.15 2.50 1bgaA1 GLN 261 HB3 0.14 -0.02 0.11 -0.04 2.02 2.21 1bgaA1 GLN 261 HG2 0.08 0.06 0.00 -0.04 2.40 2.49 1bgaA1 GLN 261 HG3 0.10 -0.04 -0.12 -0.04 2.39 2.29 1bgaA1 GLN 261 HE21 0.06 0.04 -0.02 -0.04 6.97 7.01 1bgaA1 GLN 261 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 1bgaA1 PHE 262 H 0.48 0.14 -0.16 -0.55 8.34 8.25 1bgaA1 PHE 262 HA 0.06 0.10 0.36 -0.75 4.62 4.38 1bgaA1 PHE 262 HB2 0.01 0.05 0.05 -0.04 3.15 3.22 1bgaA1 PHE 262 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 1bgaA1 PHE 262 HD2 -0.04 -0.04 -0.10 -0.04 7.28 7.05 1bgaA1 PHE 262 HE2 -0.08 0.01 -0.17 -0.04 7.38 7.11 1bgaA1 PHE 262 HZ -0.05 0.17 -0.21 -0.04 7.32 7.18 1bgaA1 LEU 263 H -0.41 0.23 -0.37 -0.55 8.37 7.28 1bgaA1 LEU 263 HA -0.61 0.09 0.47 -0.75 4.35 3.54 1bgaA1 LEU 263 HB2 -0.12 0.12 0.06 -0.04 1.64 1.65 1bgaA1 LEU 263 HB3 -0.42 0.01 -0.05 -0.04 1.64 1.13 1bgaA1 LEU 263 HG -1.83 -0.06 -0.10 -0.04 1.64 -0.39 1bgaA1 LEU 263 HD13 -0.21 0.00 -0.13 -0.04 0.93 0.56 1bgaA1 LEU 263 HD23 -0.88 0.01 -0.01 -0.04 0.89 -0.03 1bgaA1 VAL 264 H 0.08 0.45 -0.14 -0.55 8.24 8.08 1bgaA1 VAL 264 HA 0.25 0.01 0.37 -0.75 4.13 4.00 1bgaA1 VAL 264 HB 0.11 0.11 0.15 -0.04 2.12 2.45 1bgaA1 VAL 264 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1bgaA1 VAL 264 HG23 0.13 0.03 -0.19 -0.04 0.95 0.88 1bgaA1 ASP 265 H 0.08 0.73 -0.09 -0.55 8.40 8.57 1bgaA1 ASP 265 HA 0.06 0.03 0.32 -0.75 4.63 4.29 1bgaA1 ASP 265 HB2 0.12 0.07 0.09 -0.04 2.71 2.96 1bgaA1 ASP 265 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 1bgaA1 TRP 266 H 0.10 0.36 -0.32 -0.55 7.97 7.56 1bgaA1 TRP 266 HA -0.07 0.02 0.40 -0.75 4.62 4.21 1bgaA1 TRP 266 HB2 -0.25 0.09 0.15 -0.04 3.23 3.18 1bgaA1 TRP 266 HB3 -0.62 0.05 0.20 -0.04 3.23 2.82 1bgaA1 TRP 266 HD1 -0.47 -0.05 -0.16 -0.04 7.22 6.50 1bgaA1 TRP 266 HE1 -0.02 0.58 0.17 -0.04 10.20 10.89 1bgaA1 TRP 266 HE3 -0.04 -0.02 -0.02 -0.04 7.59 7.47 1bgaA1 TRP 266 HZ2 0.02 0.00 -0.35 -0.04 7.44 7.07 1bgaA1 TRP 266 HZ3 -0.01 -0.06 -0.05 -0.04 7.13 6.97 1bgaA1 TRP 266 HH2 0.13 -0.04 -0.13 -0.04 7.19 7.11 1bgaA1 PHE 267 H -0.05 0.63 -0.09 -0.55 8.34 8.28 1bgaA1 PHE 267 HA -0.00 0.02 0.45 -0.75 4.62 4.33 1bgaA1 PHE 267 HB2 0.07 0.11 0.07 -0.04 3.15 3.36 1bgaA1 PHE 267 HB3 0.03 -0.10 -0.06 -0.04 3.06 2.88 1bgaA1 PHE 267 HD2 0.12 -0.00 -0.10 -0.04 7.28 7.26 1bgaA1 PHE 267 HE2 -0.54 -0.01 -0.09 -0.04 7.38 6.70 1bgaA1 PHE 267 HZ -0.56 -0.04 -0.07 -0.04 7.32 6.61 1bgaA1 ALA 268 H 0.11 0.51 -0.18 -0.55 8.40 8.29 1bgaA1 ALA 268 HA 0.05 0.17 0.44 -0.75 4.34 4.25 1bgaA1 ALA 268 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1bgaA1 GLU 269 H -0.07 0.48 -0.30 -0.55 8.60 8.16 1bgaA1 GLU 269 HA -0.08 -0.01 0.36 -0.75 4.29 3.81 1bgaA1 GLU 269 HB2 -0.37 0.20 0.06 -0.04 2.09 1.94 1bgaA1 GLU 269 HB3 -0.21 -0.09 0.08 -0.04 1.99 1.73 1bgaA1 GLU 269 HG2 -0.12 0.40 0.16 -0.04 2.34 2.75 1bgaA1 GLU 269 HG3 -0.18 -0.11 0.02 -0.04 2.34 2.04 1bgaA1 GLN 270 H -0.06 0.30 -0.53 -0.55 8.47 7.63 1bgaA1 GLN 270 HA -0.08 0.13 0.82 -0.75 4.36 4.48 1bgaA1 GLN 270 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 1bgaA1 GLN 270 HB3 -0.01 -0.11 0.20 -0.04 2.02 2.06 1bgaA1 GLN 270 HG2 -0.16 0.00 -0.01 -0.04 2.40 2.19 1bgaA1 GLN 270 HG3 -0.33 0.15 -0.03 -0.04 2.39 2.14 1bgaA1 GLN 270 HE21 0.42 0.38 0.14 -0.04 6.97 7.87 1bgaA1 GLN 270 HE22 -0.70 -0.01 -0.02 -0.04 7.69 6.92 1bgaA1 GLY 271 H -0.03 0.55 -0.37 -0.55 8.43 8.04 1bgaA1 GLY 271 HA2 -0.02 0.04 0.31 -0.51 4.01 3.84 1bgaA1 GLY 271 HA3 -0.03 0.02 0.51 -0.51 4.01 4.00 1bgaA1 ALA 272 H 0.02 0.55 -0.12 -0.55 8.40 8.31 1bgaA1 ALA 272 HA -0.03 0.16 0.93 -0.75 4.34 4.64 1bgaA1 ALA 272 HB3 -0.07 -0.03 -0.12 -0.04 1.41 1.16 1bgaA1 THR 273 H -0.02 0.25 0.14 -0.55 8.28 8.10 1bgaA1 THR 273 HA 0.04 0.13 0.67 -0.75 4.39 4.47 1bgaA1 THR 273 HB -0.01 0.05 -0.04 -0.04 4.32 4.28 1bgaA1 THR 273 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1bgaA1 VAL 274 H -0.04 0.13 0.08 -0.55 8.24 7.86 1bgaA1 VAL 274 HA -0.11 0.15 0.48 -0.75 4.13 3.90 1bgaA1 VAL 274 HB -0.29 -0.03 0.09 -0.04 2.12 1.85 1bgaA1 VAL 274 HG13 -0.59 0.02 -0.14 -0.04 0.97 0.22 1bgaA1 VAL 274 HG23 -0.27 0.00 -0.01 -0.04 0.95 0.63 1bgaA1 PRO 275 HA -0.04 0.11 0.43 -0.51 4.44 4.44 1bgaA1 PRO 275 HB2 0.13 -0.00 0.19 -0.04 2.28 2.55 1bgaA1 PRO 275 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1bgaA1 PRO 275 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 1bgaA1 PRO 275 HG3 -0.09 0.03 0.13 -0.04 2.03 2.05 1bgaA1 PRO 275 HD2 -0.14 0.06 0.09 -0.04 3.68 3.65 1bgaA1 PRO 275 HD3 -0.08 0.23 0.19 -0.04 3.65 3.95 1bgaA1 ILE 276 H -0.14 0.49 0.03 -0.55 8.25 8.09 1bgaA1 ILE 276 HA -0.06 0.08 0.68 -0.75 4.18 4.12 1bgaA1 ILE 276 HB -0.04 0.01 0.10 -0.04 1.89 1.92 1bgaA1 ILE 276 HG12 -0.37 0.00 -0.14 -0.04 1.49 0.94 1bgaA1 ILE 276 HG13 -0.28 0.06 -0.20 -0.04 1.21 0.75 1bgaA1 ILE 276 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 1bgaA1 ILE 276 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1bgaA1 GLN 277 H 0.18 0.14 0.20 -0.55 8.47 8.43 1bgaA1 GLN 277 HA 0.05 0.16 0.75 -0.75 4.36 4.56 1bgaA1 GLN 277 HB2 0.10 -0.03 0.06 -0.04 2.15 2.24 1bgaA1 GLN 277 HB3 0.06 0.06 0.07 -0.04 2.02 2.16 1bgaA1 GLN 277 HG2 0.06 0.01 -0.01 -0.04 2.40 2.42 1bgaA1 GLN 277 HG3 0.11 0.06 -0.07 -0.04 2.39 2.44 1bgaA1 GLN 277 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1bgaA1 GLN 277 HE22 0.06 0.02 -0.01 -0.04 7.69 7.71 1bgaA1 ASP 278 H 0.04 0.14 0.15 -0.55 8.40 8.19 1bgaA1 ASP 278 HA 0.03 0.04 0.36 -0.75 4.63 4.31 1bgaA1 ASP 278 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 1bgaA1 ASP 278 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1bgaA1 GLY 279 H 0.03 0.14 0.16 -0.55 8.43 8.21 1bgaA1 GLY 279 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1bgaA1 GLY 279 HA3 0.03 0.20 0.57 -0.51 4.01 4.30 1bgaA1 ASP 280 H 0.07 0.51 -0.46 -0.55 8.40 7.96 1bgaA1 ASP 280 HA 0.05 0.08 0.36 -0.75 4.63 4.37 1bgaA1 ASP 280 HB2 0.17 0.15 0.20 -0.04 2.71 3.18 1bgaA1 ASP 280 HB3 0.23 0.02 -0.01 -0.04 2.70 2.90 1bgaA1 MET 281 H 0.07 0.14 -0.02 -0.55 8.47 8.10 1bgaA1 MET 281 HA 0.00 0.07 0.31 -0.75 4.52 4.14 1bgaA1 MET 281 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1bgaA1 MET 281 HB3 -0.02 0.20 0.02 -0.04 2.03 2.20 1bgaA1 MET 281 HG2 0.07 -0.09 0.05 -0.04 2.63 2.61 1bgaA1 MET 281 HG3 0.03 0.10 0.02 -0.04 2.56 2.67 1bgaA1 MET 281 HE3 -0.25 0.06 -0.24 -0.04 2.10 1.63 1bgaA1 ASP 282 H 0.02 -0.01 -0.53 -0.55 8.40 7.33 1bgaA1 ASP 282 HA -0.00 0.13 0.40 -0.75 4.63 4.41 1bgaA1 ASP 282 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1bgaA1 ASP 282 HB3 0.00 0.05 -0.04 -0.04 2.70 2.68 1bgaA1 ILE 283 H 0.01 0.37 -0.08 -0.55 8.25 7.99 1bgaA1 ILE 283 HA -0.01 0.06 0.47 -0.75 4.18 3.94 1bgaA1 ILE 283 HB 0.00 0.09 0.22 -0.04 1.89 2.16 1bgaA1 ILE 283 HG12 0.00 -0.02 0.01 -0.04 1.49 1.45 1bgaA1 ILE 283 HG13 0.01 0.17 0.07 -0.04 1.21 1.41 1bgaA1 ILE 283 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1bgaA1 ILE 283 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.75 1bgaA1 ILE 284 H -0.02 0.49 -0.07 -0.55 8.25 8.11 1bgaA1 ILE 284 HA 0.01 0.01 0.39 -0.75 4.18 3.83 1bgaA1 ILE 284 HB -0.06 0.09 -0.02 -0.04 1.89 1.86 1bgaA1 ILE 284 HG12 -0.07 -0.02 -0.42 -0.04 1.49 0.93 1bgaA1 ILE 284 HG13 -0.04 0.13 -0.08 -0.04 1.21 1.19 1bgaA1 ILE 284 HG23 -0.09 -0.00 -0.23 -0.04 0.93 0.56 1bgaA1 ILE 284 HD13 -0.09 -0.04 -0.17 -0.04 0.88 0.55 1bgaA1 GLY 285 H -0.03 0.24 -0.48 -0.55 8.43 7.62 1bgaA1 GLY 285 HA2 -0.08 0.25 0.39 -0.51 4.01 4.06 1bgaA1 GLY 285 HA3 -0.04 -0.08 0.30 -0.51 4.01 3.68 1bgaA1 GLU 286 H -0.04 0.23 -0.75 -0.55 8.60 7.49 1bgaA1 GLU 286 HA -0.04 -0.01 0.43 -0.75 4.29 3.91 1bgaA1 GLU 286 HB2 -0.05 0.11 0.17 -0.04 2.09 2.28 1bgaA1 GLU 286 HB3 -0.10 -0.07 0.14 -0.04 1.99 1.91 1bgaA1 GLU 286 HG2 -0.07 -0.11 -0.00 -0.04 2.34 2.12 1bgaA1 GLU 286 HG3 -0.06 0.15 -0.14 -0.04 2.34 2.25 1bgaA1 PRO 287 HA -0.06 0.05 0.50 -0.51 4.44 4.41 1bgaA1 PRO 287 HB2 -0.01 -0.05 0.10 -0.04 2.28 2.29 1bgaA1 PRO 287 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 1bgaA1 PRO 287 HG2 -0.00 -0.05 0.12 -0.04 2.03 2.05 1bgaA1 PRO 287 HG3 -0.01 0.09 0.16 -0.04 2.03 2.23 1bgaA1 PRO 287 HD2 -0.02 0.00 0.22 -0.04 3.68 3.84 1bgaA1 PRO 287 HD3 -0.02 0.17 0.29 -0.04 3.65 4.04 1bgaA1 ILE 288 H -0.08 0.15 0.26 -0.55 8.25 8.03 1bgaA1 ILE 288 HA -0.03 0.18 1.02 -0.75 4.18 4.60 1bgaA1 ILE 288 HB 0.04 0.00 0.30 -0.04 1.89 2.19 1bgaA1 ILE 288 HG12 -0.25 0.08 0.11 -0.04 1.49 1.38 1bgaA1 ILE 288 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.10 1bgaA1 ILE 288 HG23 0.09 0.06 -0.07 -0.04 0.93 0.96 1bgaA1 ILE 288 HD13 -0.04 -0.00 0.05 -0.04 0.88 0.84 1bgaA1 ASP 289 H -0.00 0.50 0.39 -0.55 8.40 8.74 1bgaA1 ASP 289 HA 0.06 0.12 0.62 -0.75 4.63 4.68 1bgaA1 ASP 289 HB2 0.02 -0.06 0.19 -0.04 2.71 2.81 1bgaA1 ASP 289 HB3 0.07 -0.00 0.10 -0.04 2.70 2.83 1bgaA1 MET 290 H 0.10 0.31 0.10 -0.55 8.47 8.44 1bgaA1 MET 290 HA 0.19 0.13 0.48 -0.75 4.52 4.56 1bgaA1 MET 290 HB2 0.33 0.09 0.02 -0.04 2.15 2.55 1bgaA1 MET 290 HB3 0.25 0.09 -0.39 -0.04 2.03 1.94 1bgaA1 MET 290 HG2 0.27 0.01 -0.53 -0.04 2.63 2.33 1bgaA1 MET 290 HG3 0.38 -0.02 -0.28 -0.04 2.56 2.60 1bgaA1 MET 290 HE3 -0.12 -0.00 -0.27 -0.04 2.10 1.67 1bgaA1 ILE 291 H 0.22 0.60 0.33 -0.55 8.25 8.84 1bgaA1 ILE 291 HA 0.15 0.07 0.98 -0.75 4.18 4.63 1bgaA1 ILE 291 HB 0.14 0.09 0.28 -0.04 1.89 2.35 1bgaA1 ILE 291 HG12 0.15 0.10 0.02 -0.04 1.49 1.72 1bgaA1 ILE 291 HG13 0.14 -0.08 -0.25 -0.04 1.21 0.98 1bgaA1 ILE 291 HG23 0.22 -0.03 -0.04 -0.04 0.93 1.04 1bgaA1 ILE 291 HD13 0.13 -0.01 -0.05 -0.04 0.88 0.91 1bgaA1 GLY 292 H 0.13 0.66 0.49 -0.55 8.43 9.16 1bgaA1 GLY 292 HA2 0.16 0.26 1.01 -0.51 4.01 4.93 1bgaA1 GLY 292 HA3 0.10 -0.08 0.30 -0.51 4.01 3.83 1bgaA1 ILE 293 H 0.10 0.60 0.43 -0.55 8.25 8.83 1bgaA1 ILE 293 HA 0.11 0.27 0.83 -0.75 4.18 4.64 1bgaA1 ILE 293 HB 0.09 0.05 0.04 -0.04 1.89 2.04 1bgaA1 ILE 293 HG12 0.11 0.02 -0.35 -0.04 1.49 1.23 1bgaA1 ILE 293 HG13 0.09 0.01 -0.12 -0.04 1.21 1.15 1bgaA1 ILE 293 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.80 1bgaA1 ILE 293 HD13 0.14 0.04 0.04 -0.04 0.88 1.05 1bgaA1 ASN 294 H 0.12 0.43 0.23 -0.55 8.53 8.77 1bgaA1 ASN 294 HA 0.02 0.23 1.00 -0.75 4.76 5.26 1bgaA1 ASN 294 HB2 0.13 -0.12 0.19 -0.04 2.88 3.03 1bgaA1 ASN 294 HB3 0.13 0.00 -0.05 -0.04 2.79 2.83 1bgaA1 ASN 294 HD21 0.01 0.01 -0.19 -0.04 7.03 6.82 1bgaA1 ASN 294 HD22 0.07 -0.09 -0.14 -0.04 7.74 7.54 1bgaA1 TYR 295 H -0.03 0.70 0.28 -0.55 8.29 8.70 1bgaA1 TYR 295 HA 0.04 0.19 1.04 -0.75 4.56 5.08 1bgaA1 TYR 295 HB2 0.05 0.01 -0.17 -0.04 3.06 2.90 1bgaA1 TYR 295 HB3 0.04 0.04 0.04 -0.04 2.98 3.06 1bgaA1 TYR 295 HD2 0.11 0.03 -0.23 -0.04 7.15 7.02 1bgaA1 TYR 295 HE2 0.28 0.00 -0.23 -0.04 6.85 6.86 1bgaA1 TYR 296 H -0.57 0.10 0.20 -0.55 8.29 7.47 1bgaA1 TYR 296 HA 0.12 0.20 1.03 -0.75 4.56 5.16 1bgaA1 TYR 296 HB2 -0.23 -0.03 0.03 -0.04 3.06 2.79 1bgaA1 TYR 296 HB3 0.36 0.01 -0.02 -0.04 2.98 3.29 1bgaA1 TYR 296 HD2 0.21 0.16 -0.12 -0.04 7.15 7.35 1bgaA1 TYR 296 HE2 0.17 -0.02 -0.22 -0.04 6.85 6.74 1bgaA1 SER 297 H -0.46 0.10 0.22 -0.55 8.46 7.77 1bgaA1 SER 297 HA 0.06 0.19 0.83 -0.75 4.49 4.82 1bgaA1 SER 297 HB2 0.10 -0.01 -0.22 -0.04 3.95 3.78 1bgaA1 SER 297 HB3 -0.22 -0.06 -0.04 -0.04 3.93 3.57 1bgaA1 MET 298 H 0.08 0.43 0.26 -0.55 8.47 8.69 1bgaA1 MET 298 HA 0.15 0.21 0.84 -0.75 4.52 4.97 1bgaA1 MET 298 HB2 0.38 -0.01 -0.23 -0.04 2.15 2.26 1bgaA1 MET 298 HB3 0.21 -0.02 -0.03 -0.04 2.03 2.16 1bgaA1 MET 298 HG2 0.29 0.11 -0.01 -0.04 2.63 2.99 1bgaA1 MET 298 HG3 0.58 -0.05 -0.01 -0.04 2.56 3.05 1bgaA1 MET 298 HE3 0.17 0.04 -0.15 -0.04 2.10 2.11 1bgaA1 SER 299 H -0.00 0.56 0.42 -0.55 8.46 8.89 1bgaA1 SER 299 HA 0.02 0.20 0.90 -0.75 4.49 4.86 1bgaA1 SER 299 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 1bgaA1 SER 299 HB3 -0.07 0.03 -0.19 -0.04 3.93 3.66 1bgaA1 VAL 300 H 0.00 0.28 0.22 -0.55 8.24 8.20 1bgaA1 VAL 300 HA -0.01 0.31 0.96 -0.75 4.13 4.63 1bgaA1 VAL 300 HB 0.07 -0.04 0.21 -0.04 2.12 2.32 1bgaA1 VAL 300 HG13 0.17 0.03 -0.16 -0.04 0.97 0.97 1bgaA1 VAL 300 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 1bgaA1 ASN 301 H -0.05 0.50 0.16 -0.55 8.53 8.58 1bgaA1 ASN 301 HA -0.05 0.31 1.21 -0.75 4.76 5.47 1bgaA1 ASN 301 HB2 -0.11 -0.06 -0.16 -0.04 2.88 2.51 1bgaA1 ASN 301 HB3 -0.09 0.03 -0.13 -0.04 2.79 2.56 1bgaA1 ASN 301 HD21 -0.13 -0.01 -0.28 -0.04 7.03 6.57 1bgaA1 ASN 301 HD22 -0.12 0.00 -0.45 -0.04 7.74 7.13 1bgaA1 ARG 302 H -0.06 0.70 0.35 -0.55 8.46 8.91 1bgaA1 ARG 302 HA 0.04 0.01 0.81 -0.75 4.34 4.45 1bgaA1 ARG 302 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 1bgaA1 ARG 302 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.67 1bgaA1 ARG 302 HG2 -0.12 0.03 -0.08 -0.04 1.67 1.45 1bgaA1 ARG 302 HG3 -0.09 0.06 -0.29 -0.04 1.67 1.31 1bgaA1 ARG 302 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.12 1bgaA1 ARG 302 HD3 -0.22 -0.03 -0.05 -0.04 3.22 2.88 1bgaA1 PHE 303 H 0.17 -0.01 0.12 -0.55 8.34 8.06 1bgaA1 PHE 303 HA -0.04 0.30 0.74 -0.75 4.62 4.86 1bgaA1 PHE 303 HB2 -0.03 0.16 -0.09 -0.04 3.15 3.15 1bgaA1 PHE 303 HB3 -0.01 -0.16 0.02 -0.04 3.06 2.88 1bgaA1 PHE 303 HD2 0.02 0.06 -0.01 -0.04 7.28 7.31 1bgaA1 PHE 303 HE2 0.11 0.04 -0.07 -0.04 7.38 7.42 1bgaA1 PHE 303 HZ 0.07 0.03 -0.03 -0.04 7.32 7.34 1bgaA1 ASN 304 H -0.48 0.69 0.07 -0.55 8.53 8.27 1bgaA1 ASN 304 HA -0.62 0.16 0.58 -0.75 4.76 4.13 1bgaA1 ASN 304 HB2 -0.20 0.11 -0.20 -0.04 2.88 2.54 1bgaA1 ASN 304 HB3 -0.19 -0.06 -0.02 -0.04 2.79 2.49 1bgaA1 ASN 304 HD21 -0.08 0.04 -0.06 -0.04 7.03 6.89 1bgaA1 ASN 304 HD22 -0.11 0.02 -0.07 -0.04 7.74 7.55 1bgaA1 PRO 305 HA -0.03 0.14 0.38 -0.51 4.44 4.42 1bgaA1 PRO 305 HB2 0.01 0.08 -0.01 -0.04 2.28 2.32 1bgaA1 PRO 305 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 1bgaA1 PRO 305 HG2 -0.10 0.01 0.02 -0.04 2.03 1.92 1bgaA1 PRO 305 HG3 -0.03 0.07 0.04 -0.04 2.03 2.06 1bgaA1 PRO 305 HD2 -0.39 0.11 0.18 -0.04 3.68 3.54 1bgaA1 PRO 305 HD3 -0.88 0.14 0.06 -0.04 3.65 2.94 1bgaA1 GLU 306 H -0.13 0.02 -0.45 -0.55 8.60 7.49 1bgaA1 GLU 306 HA -0.01 0.22 0.71 -0.75 4.29 4.46 1bgaA1 GLU 306 HB2 -0.05 -0.01 -0.04 -0.04 2.09 1.94 1bgaA1 GLU 306 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1bgaA1 GLU 306 HG2 -0.05 -0.09 -0.08 -0.04 2.34 2.07 1bgaA1 GLU 306 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.26 1bgaA1 ALA 307 H -0.09 0.45 -0.32 -0.55 8.40 7.90 1bgaA1 ALA 307 HA -0.01 0.12 0.47 -0.75 4.34 4.16 1bgaA1 ALA 307 HB3 -0.07 0.02 -0.15 -0.04 1.41 1.17 1bgaA1 GLY 308 H 0.05 0.48 0.01 -0.55 8.43 8.42 1bgaA1 GLY 308 HA2 0.15 0.10 0.34 -0.51 4.01 4.09 1bgaA1 GLY 308 HA3 0.14 0.05 0.44 -0.51 4.01 4.13 1bgaA1 PHE 309 H 0.62 0.16 0.12 -0.55 8.34 8.68 1bgaA1 PHE 309 HA 0.17 0.17 0.32 -0.75 4.62 4.53 1bgaA1 PHE 309 HB2 0.18 0.05 0.10 -0.04 3.15 3.44 1bgaA1 PHE 309 HB3 0.09 0.02 0.09 -0.04 3.06 3.22 1bgaA1 PHE 309 HD2 0.19 -0.02 -0.01 -0.04 7.28 7.40 1bgaA1 PHE 309 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.26 1bgaA1 PHE 309 HZ -0.05 -0.03 -0.08 -0.04 7.32 7.11 1bgaA1 LEU 310 H -0.17 0.07 -0.40 -0.55 8.37 7.33 1bgaA1 LEU 310 HA -0.18 0.21 0.75 -0.75 4.35 4.37 1bgaA1 LEU 310 HB2 -0.49 -0.03 -0.02 -0.04 1.64 1.06 1bgaA1 LEU 310 HB3 -0.36 -0.00 -0.06 -0.04 1.64 1.18 1bgaA1 LEU 310 HG -0.58 -0.04 -0.13 -0.04 1.64 0.85 1bgaA1 LEU 310 HD13 -0.70 0.01 -0.18 -0.04 0.93 0.03 1bgaA1 LEU 310 HD23 -0.42 -0.01 -0.14 -0.04 0.89 0.28 1bgaA1 GLN 311 H 0.10 0.38 -0.43 -0.55 8.47 7.98 1bgaA1 GLN 311 HA 0.02 0.09 0.15 -0.75 4.36 3.86 1bgaA1 GLN 311 HB2 0.48 0.07 -0.30 -0.04 2.15 2.35 1bgaA1 GLN 311 HB3 0.15 -0.22 -0.10 -0.04 2.02 1.81 1bgaA1 GLN 311 HG2 0.13 0.08 -0.07 -0.04 2.40 2.50 1bgaA1 GLN 311 HG3 0.34 0.11 -0.23 -0.04 2.39 2.57 1bgaA1 GLN 311 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1bgaA1 GLN 311 HE22 0.18 0.07 -0.10 -0.04 7.69 7.80 1bgaA1 SER 312 H -0.08 0.30 -0.23 -0.55 8.46 7.91 1bgaA1 SER 312 HA -0.07 0.13 0.84 -0.75 4.49 4.64 1bgaA1 SER 312 HB2 -0.16 0.14 -0.14 -0.04 3.95 3.74 1bgaA1 SER 312 HB3 -0.15 -0.06 -0.01 -0.04 3.93 3.66 1bgaA1 GLU 313 H -0.09 0.66 0.24 -0.55 8.60 8.87 1bgaA1 GLU 313 HA -0.07 0.12 0.80 -0.75 4.29 4.39 1bgaA1 GLU 313 HB2 -0.10 -0.05 -0.02 -0.04 2.09 1.88 1bgaA1 GLU 313 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.85 1bgaA1 GLU 313 HG2 -0.08 0.09 -0.48 -0.04 2.34 1.83 1bgaA1 GLU 313 HG3 -0.06 0.01 -0.03 -0.04 2.34 2.22 1bgaA1 GLU 314 H -0.05 0.18 0.15 -0.55 8.60 8.34 1bgaA1 GLU 314 HA -0.06 0.14 0.74 -0.75 4.29 4.35 1bgaA1 GLU 314 HB2 -0.06 -0.00 0.02 -0.04 2.09 2.01 1bgaA1 GLU 314 HB3 -0.03 0.01 0.09 -0.04 1.99 2.01 1bgaA1 GLU 314 HG2 -0.03 0.12 -0.07 -0.04 2.34 2.33 1bgaA1 GLU 314 HG3 -0.06 -0.08 -0.04 -0.04 2.34 2.11 1bgaA1 ILE 315 H -0.05 0.82 0.42 -0.55 8.25 8.89 1bgaA1 ILE 315 HA -0.09 0.09 0.67 -0.75 4.18 4.10 1bgaA1 ILE 315 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 1bgaA1 ILE 315 HG12 -0.12 0.08 -0.07 -0.04 1.49 1.34 1bgaA1 ILE 315 HG13 -0.42 -0.04 -0.12 -0.04 1.21 0.59 1bgaA1 ILE 315 HG23 -0.15 0.00 -0.21 -0.04 0.93 0.53 1bgaA1 ILE 315 HD13 -0.28 -0.00 -0.17 -0.04 0.88 0.38 1bgaA1 ASN 316 H -0.03 0.19 0.14 -0.55 8.53 8.28 1bgaA1 ASN 316 HA 0.02 0.11 0.72 -0.75 4.76 4.86 1bgaA1 ASN 316 HB2 0.01 0.06 0.13 -0.04 2.88 3.04 1bgaA1 ASN 316 HB3 0.00 0.01 0.24 -0.04 2.79 3.00 1bgaA1 ASN 316 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1bgaA1 ASN 316 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1bgaA1 MET 317 H 0.04 0.27 0.13 -0.55 8.47 8.36 1bgaA1 MET 317 HA 0.06 0.14 0.48 -0.75 4.52 4.46 1bgaA1 MET 317 HB2 0.06 -0.04 0.08 -0.04 2.15 2.20 1bgaA1 MET 317 HB3 0.07 0.04 0.14 -0.04 2.03 2.23 1bgaA1 MET 317 HG2 0.06 0.14 0.02 -0.04 2.63 2.81 1bgaA1 MET 317 HG3 0.08 -0.01 0.03 -0.04 2.56 2.62 1bgaA1 MET 317 HE3 0.10 0.01 0.01 -0.04 2.10 2.18 1bgaA1 GLY 318 H 0.04 0.05 -0.41 -0.55 8.43 7.56 1bgaA1 GLY 318 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 1bgaA1 GLY 318 HA3 0.04 0.14 0.51 -0.51 4.01 4.19 1bgaA1 LEU 319 H 0.05 -0.09 -0.35 -0.55 8.37 7.44 1bgaA1 LEU 319 HA 0.05 0.12 0.42 -0.75 4.35 4.19 1bgaA1 LEU 319 HB2 0.08 -0.10 0.02 -0.04 1.64 1.59 1bgaA1 LEU 319 HB3 0.08 0.15 0.06 -0.04 1.64 1.89 1bgaA1 LEU 319 HG 0.06 -0.09 -0.02 -0.04 1.64 1.54 1bgaA1 LEU 319 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 1bgaA1 LEU 319 HD23 0.05 0.01 -0.05 -0.04 0.89 0.87 1bgaA1 PRO 320 HA 0.05 0.05 0.48 -0.51 4.44 4.51 1bgaA1 PRO 320 HB2 0.06 -0.03 0.08 -0.04 2.28 2.35 1bgaA1 PRO 320 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 1bgaA1 PRO 320 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1bgaA1 PRO 320 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1bgaA1 PRO 320 HD2 0.06 0.08 0.25 -0.04 3.68 4.03 1bgaA1 PRO 320 HD3 0.04 0.19 0.25 -0.04 3.65 4.09 1bgaA1 VAL 321 H 0.05 0.15 0.16 -0.55 8.24 8.05 1bgaA1 VAL 321 HA 0.12 0.21 0.84 -0.75 4.13 4.55 1bgaA1 VAL 321 HB 0.09 -0.19 -0.44 -0.04 2.12 1.55 1bgaA1 VAL 321 HG13 0.10 0.05 -0.36 -0.04 0.97 0.72 1bgaA1 VAL 321 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 1bgaA1 THR 322 H 0.07 0.51 0.20 -0.55 8.28 8.51 1bgaA1 THR 322 HA -0.05 0.13 0.64 -0.75 4.39 4.36 1bgaA1 THR 322 HB -0.27 0.13 0.26 -0.04 4.32 4.40 1bgaA1 THR 322 HG23 0.02 0.07 0.05 -0.04 1.22 1.32 1bgaA1 ASP 323 H -0.19 0.65 0.37 -0.55 8.40 8.68 1bgaA1 ASP 323 HA -0.10 0.14 0.34 -0.75 4.63 4.25 1bgaA1 ASP 323 HB2 -0.20 0.05 -0.04 -0.04 2.71 2.48 1bgaA1 ASP 323 HB3 -0.13 0.07 0.12 -0.04 2.70 2.72 1bgaA1 ILE 324 H -0.39 -0.02 -0.36 -0.55 8.25 6.93 1bgaA1 ILE 324 HA -0.23 0.23 0.74 -0.75 4.18 4.16 1bgaA1 ILE 324 HB -0.55 -0.06 -0.01 -0.04 1.89 1.23 1bgaA1 ILE 324 HG12 -0.26 0.03 0.05 -0.04 1.49 1.28 1bgaA1 ILE 324 HG13 -0.18 0.07 0.07 -0.04 1.21 1.13 1bgaA1 ILE 324 HG23 -1.78 -0.02 -0.15 -0.04 0.93 -1.06 1bgaA1 ILE 324 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.63 1bgaA1 GLY 325 H -0.16 0.45 -0.24 -0.55 8.43 7.94 1bgaA1 GLY 325 HA2 0.03 0.07 0.21 -0.51 4.01 3.81 1bgaA1 GLY 325 HA3 0.07 0.17 0.60 -0.51 4.01 4.34 1bgaA1 TRP 326 H -0.04 -0.08 -0.06 -0.55 7.97 7.25 1bgaA1 TRP 326 HA 0.04 0.27 0.78 -0.75 4.62 4.96 1bgaA1 TRP 326 HB2 0.07 -0.11 0.05 -0.04 3.23 3.20 1bgaA1 TRP 326 HB3 0.08 0.12 -0.03 -0.04 3.23 3.35 1bgaA1 TRP 326 HD1 0.04 0.11 -0.56 -0.04 7.22 6.77 1bgaA1 TRP 326 HE1 0.06 0.07 -0.12 -0.04 10.20 10.16 1bgaA1 TRP 326 HE3 0.13 0.07 -0.08 -0.04 7.59 7.67 1bgaA1 TRP 326 HZ2 0.06 0.02 -0.09 -0.04 7.44 7.39 1bgaA1 TRP 326 HZ3 -0.39 0.03 -0.11 -0.04 7.13 6.61 1bgaA1 TRP 326 HH2 -0.23 -0.01 -0.12 -0.04 7.19 6.79 1bgaA1 PRO 327 HA 0.16 0.31 0.56 -0.51 4.44 4.95 1bgaA1 PRO 327 HB2 0.12 0.03 -0.06 -0.04 2.28 2.33 1bgaA1 PRO 327 HB3 0.11 0.03 0.01 -0.04 2.02 2.12 1bgaA1 PRO 327 HG2 0.12 0.00 0.17 -0.04 2.03 2.28 1bgaA1 PRO 327 HG3 0.09 0.02 0.14 -0.04 2.03 2.23 1bgaA1 PRO 327 HD2 0.17 0.02 0.26 -0.04 3.68 4.08 1bgaA1 PRO 327 HD3 0.16 0.22 0.22 -0.04 3.65 4.21 1bgaA1 VAL 328 H 0.17 0.42 0.22 -0.55 8.24 8.50 1bgaA1 VAL 328 HA 0.34 0.19 0.98 -0.75 4.13 4.89 1bgaA1 VAL 328 HB 0.50 0.03 0.07 -0.04 2.12 2.68 1bgaA1 VAL 328 HG13 0.25 0.03 -0.05 -0.04 0.97 1.16 1bgaA1 VAL 328 HG23 0.15 -0.03 -0.07 -0.04 0.95 0.95 1bgaA1 GLU 329 H 0.26 0.28 -0.07 -0.55 8.60 8.53 1bgaA1 GLU 329 HA 0.07 0.09 0.43 -0.75 4.29 4.12 1bgaA1 GLU 329 HB2 0.12 0.15 -0.12 -0.04 2.09 2.20 1bgaA1 GLU 329 HB3 0.17 -0.02 0.06 -0.04 1.99 2.16 1bgaA1 GLU 329 HG2 0.11 -0.19 -0.10 -0.04 2.34 2.12 1bgaA1 GLU 329 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 1bgaA1 SER 330 H -0.11 0.23 0.00 -0.55 8.46 8.03 1bgaA1 SER 330 HA -0.06 0.13 0.41 -0.75 4.49 4.21 1bgaA1 SER 330 HB2 -0.58 0.06 -0.11 -0.04 3.95 3.28 1bgaA1 SER 330 HB3 -1.29 0.03 -0.13 -0.04 3.93 2.50 1bgaA1 ARG 331 H -0.03 0.12 -0.24 -0.55 8.46 7.76 1bgaA1 ARG 331 HA -0.05 0.10 0.37 -0.75 4.34 4.00 1bgaA1 ARG 331 HB2 0.03 0.05 -0.00 -0.04 1.90 1.93 1bgaA1 ARG 331 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 1bgaA1 ARG 331 HG2 0.06 -0.10 -0.09 -0.04 1.67 1.50 1bgaA1 ARG 331 HG3 0.11 0.03 -0.16 -0.04 1.67 1.61 1bgaA1 ARG 331 HD2 0.03 0.03 -0.04 -0.04 3.22 3.21 1bgaA1 ARG 331 HD3 0.08 0.02 -0.06 -0.04 3.22 3.22 1bgaA1 GLY 332 H 0.11 0.25 -0.51 -0.55 8.43 7.73 1bgaA1 GLY 332 HA2 -0.10 0.01 0.18 -0.51 4.01 3.59 1bgaA1 GLY 332 HA3 0.25 0.13 0.15 -0.51 4.01 4.02 1bgaA1 LEU 333 H -0.43 0.48 -0.31 -0.55 8.37 7.56 1bgaA1 LEU 333 HA -0.80 0.02 0.37 -0.75 4.35 3.19 1bgaA1 LEU 333 HB2 -0.43 0.03 0.09 -0.04 1.64 1.28 1bgaA1 LEU 333 HB3 -0.17 0.04 -0.06 -0.04 1.64 1.42 1bgaA1 LEU 333 HG -0.13 -0.03 -0.05 -0.04 1.64 1.39 1bgaA1 LEU 333 HD13 0.14 0.01 -0.10 -0.04 0.93 0.94 1bgaA1 LEU 333 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 1bgaA1 TYR 334 H -0.07 0.26 -0.10 -0.55 8.29 7.82 1bgaA1 TYR 334 HA -0.10 0.09 0.42 -0.75 4.56 4.21 1bgaA1 TYR 334 HB2 -0.09 -0.04 0.12 -0.04 3.06 3.01 1bgaA1 TYR 334 HB3 -0.13 0.12 0.19 -0.04 2.98 3.12 1bgaA1 TYR 334 HD2 -0.04 0.01 -0.07 -0.04 7.15 7.01 1bgaA1 TYR 334 HE2 -0.02 0.03 -0.13 -0.04 6.85 6.69 1bgaA1 GLU 335 H -0.24 0.55 -0.12 -0.55 8.60 8.25 1bgaA1 GLU 335 HA -0.38 0.05 0.34 -0.75 4.29 3.55 1bgaA1 GLU 335 HB2 -1.29 0.06 0.04 -0.04 2.09 0.86 1bgaA1 GLU 335 HB3 -1.14 -0.02 -0.07 -0.04 1.99 0.72 1bgaA1 GLU 335 HG2 -0.05 0.09 -0.15 -0.04 2.34 2.20 1bgaA1 GLU 335 HG3 0.14 -0.05 -0.14 -0.04 2.34 2.25 1bgaA1 VAL 336 H -0.80 0.61 -0.11 -0.55 8.24 7.38 1bgaA1 VAL 336 HA -0.77 0.00 0.48 -0.75 4.13 3.09 1bgaA1 VAL 336 HB -0.32 0.05 0.08 -0.04 2.12 1.89 1bgaA1 VAL 336 HG13 -0.16 0.01 -0.03 -0.04 0.97 0.76 1bgaA1 VAL 336 HG23 0.12 -0.03 0.01 -0.04 0.95 1.01 1bgaA1 LEU 337 H -0.28 0.53 -0.23 -0.55 8.37 7.84 1bgaA1 LEU 337 HA -0.10 0.01 0.31 -0.75 4.35 3.81 1bgaA1 LEU 337 HB2 -0.22 0.14 0.13 -0.04 1.64 1.64 1bgaA1 LEU 337 HB3 -0.21 -0.01 -0.05 -0.04 1.64 1.33 1bgaA1 LEU 337 HG -0.11 -0.02 0.01 -0.04 1.64 1.48 1bgaA1 LEU 337 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 1bgaA1 LEU 337 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 1bgaA1 HIS 338 H -0.25 0.39 -0.29 -0.55 8.41 7.71 1bgaA1 HIS 338 HA -0.20 0.09 0.48 -0.75 4.63 4.25 1bgaA1 HIS 338 HB2 -0.39 0.10 0.14 -0.04 3.26 3.07 1bgaA1 HIS 338 HB3 -0.20 -0.05 -0.05 -0.04 3.20 2.86 1bgaA1 HIS 338 HD2 -1.18 0.17 -0.00 -0.04 6.97 5.91 1bgaA1 HIS 338 HE1 -0.12 0.07 0.01 -0.04 7.75 7.67 1bgaA1 TYR 339 H -0.07 0.48 -0.11 -0.55 8.29 8.04 1bgaA1 TYR 339 HA -0.02 0.01 0.42 -0.75 4.56 4.21 1bgaA1 TYR 339 HB2 -0.07 0.02 0.13 -0.04 3.06 3.09 1bgaA1 TYR 339 HB3 -0.14 0.13 0.25 -0.04 2.98 3.18 1bgaA1 TYR 339 HD2 0.23 0.05 -0.06 -0.04 7.15 7.33 1bgaA1 TYR 339 HE2 0.16 -0.06 -0.03 -0.04 6.85 6.88 1bgaA1 LEU 340 H 0.06 0.61 -0.20 -0.55 8.37 8.30 1bgaA1 LEU 340 HA -0.00 -0.05 0.32 -0.75 4.35 3.86 1bgaA1 LEU 340 HB2 0.02 0.18 0.03 -0.04 1.64 1.82 1bgaA1 LEU 340 HB3 0.12 -0.03 0.06 -0.04 1.64 1.75 1bgaA1 LEU 340 HG 0.20 0.21 0.04 -0.04 1.64 2.05 1bgaA1 LEU 340 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.87 1bgaA1 LEU 340 HD23 0.35 -0.04 -0.04 -0.04 0.89 1.12 1bgaA1 GLN 341 H -0.12 0.41 -0.83 -0.55 8.47 7.39 1bgaA1 GLN 341 HA -0.12 0.22 0.40 -0.75 4.36 4.12 1bgaA1 GLN 341 HB2 -0.11 0.16 0.07 -0.04 2.15 2.23 1bgaA1 GLN 341 HB3 -0.11 -0.11 0.06 -0.04 2.02 1.82 1bgaA1 GLN 341 HG2 -0.20 0.13 0.17 -0.04 2.40 2.46 1bgaA1 GLN 341 HG3 -0.18 -0.07 0.04 -0.04 2.39 2.14 1bgaA1 GLN 341 HE21 -0.10 -0.04 -0.07 -0.04 6.97 6.71 1bgaA1 GLN 341 HE22 -0.14 0.28 -0.07 -0.04 7.69 7.72 1bgaA1 LYS 342 H -0.35 0.38 -0.48 -0.55 8.42 7.42 1bgaA1 LYS 342 HA -0.26 0.03 0.42 -0.75 4.32 3.76 1bgaA1 LYS 342 HB2 -0.45 -0.07 0.09 -0.04 1.87 1.40 1bgaA1 LYS 342 HB3 -0.47 0.05 0.12 -0.04 1.79 1.45 1bgaA1 LYS 342 HG2 -0.89 0.03 -0.03 -0.04 1.46 0.52 1bgaA1 LYS 342 HG3 -1.63 -0.02 -0.27 -0.04 1.46 -0.51 1bgaA1 LYS 342 HD2 -1.03 0.12 -0.00 -0.04 1.69 0.74 1bgaA1 LYS 342 HD3 -0.59 -0.11 -0.07 -0.04 1.68 0.86 1bgaA1 LYS 342 HE2 -0.38 -0.02 -0.05 -0.04 2.99 2.50 1bgaA1 LYS 342 HE3 -0.40 0.02 -0.00 -0.04 2.99 2.57 1bgaA1 TYR 343 H -0.29 0.49 -0.39 -0.55 8.29 7.55 1bgaA1 TYR 343 HA -0.16 0.13 0.76 -0.75 4.56 4.53 1bgaA1 TYR 343 HB2 -0.44 0.14 0.06 -0.04 3.06 2.79 1bgaA1 TYR 343 HB3 -0.93 -0.01 0.15 -0.04 2.98 2.15 1bgaA1 TYR 343 HD2 -0.09 0.11 -0.02 -0.04 7.15 7.11 1bgaA1 TYR 343 HE2 0.05 -0.07 -0.11 -0.04 6.85 6.69 1bgaA1 GLY 344 H -0.11 0.43 -0.39 -0.55 8.43 7.82 1bgaA1 GLY 344 HA2 -0.04 0.01 0.31 -0.51 4.01 3.77 1bgaA1 GLY 344 HA3 -0.02 0.18 0.73 -0.51 4.01 4.39 1bgaA1 ASN 345 H -0.01 0.13 0.08 -0.55 8.53 8.19 1bgaA1 ASN 345 HA -0.06 0.11 0.66 -0.75 4.76 4.71 1bgaA1 ASN 345 HB2 -0.08 -0.02 0.14 -0.04 2.88 2.87 1bgaA1 ASN 345 HB3 0.03 -0.01 0.24 -0.04 2.79 3.01 1bgaA1 ASN 345 HD21 -0.83 0.43 0.17 -0.04 7.03 6.77 1bgaA1 ASN 345 HD22 -0.28 -0.07 0.07 -0.04 7.74 7.42 1bgaA1 ILE 346 H -0.01 0.48 -0.28 -0.55 8.25 7.90 1bgaA1 ILE 346 HA 0.10 0.08 0.43 -0.75 4.18 4.03 1bgaA1 ILE 346 HB 0.12 0.01 0.01 -0.04 1.89 1.99 1bgaA1 ILE 346 HG12 -0.03 0.15 -0.03 -0.04 1.49 1.54 1bgaA1 ILE 346 HG13 0.04 -0.05 -0.31 -0.04 1.21 0.85 1bgaA1 ILE 346 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.70 1bgaA1 ILE 346 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 1bgaA1 ASP 347 H 0.11 0.17 0.19 -0.55 8.40 8.33 1bgaA1 ASP 347 HA 0.07 0.24 0.72 -0.75 4.63 4.90 1bgaA1 ASP 347 HB2 0.15 0.11 0.34 -0.04 2.71 3.26 1bgaA1 ASP 347 HB3 0.12 -0.05 0.05 -0.04 2.70 2.77 1bgaA1 ILE 348 H -0.03 0.69 0.40 -0.55 8.25 8.76 1bgaA1 ILE 348 HA 0.14 0.26 1.00 -0.75 4.18 4.83 1bgaA1 ILE 348 HB 0.01 -0.05 -0.02 -0.04 1.89 1.79 1bgaA1 ILE 348 HG12 0.08 0.00 -0.24 -0.04 1.49 1.29 1bgaA1 ILE 348 HG13 0.04 0.22 -0.54 -0.04 1.21 0.88 1bgaA1 ILE 348 HG23 0.07 -0.03 -0.24 -0.04 0.93 0.68 1bgaA1 ILE 348 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.68 1bgaA1 TYR 349 H 0.26 0.60 0.32 -0.55 8.29 8.92 1bgaA1 TYR 349 HA -0.02 0.07 0.88 -0.75 4.56 4.74 1bgaA1 TYR 349 HB2 0.00 -0.05 -0.02 -0.04 3.06 2.96 1bgaA1 TYR 349 HB3 -0.16 0.04 -0.23 -0.04 2.98 2.59 1bgaA1 TYR 349 HD2 0.00 0.03 -0.27 -0.04 7.15 6.87 1bgaA1 TYR 349 HE2 0.05 0.07 -0.19 -0.04 6.85 6.73 1bgaA1 ILE 350 H 0.07 0.81 0.18 -0.55 8.25 8.76 1bgaA1 ILE 350 HA 0.08 0.13 0.82 -0.75 4.18 4.46 1bgaA1 ILE 350 HB 0.15 -0.08 0.31 -0.04 1.89 2.23 1bgaA1 ILE 350 HG12 0.18 0.17 0.09 -0.04 1.49 1.90 1bgaA1 ILE 350 HG13 0.32 -0.03 -0.00 -0.04 1.21 1.46 1bgaA1 ILE 350 HG23 0.13 -0.03 -0.06 -0.04 0.93 0.93 1bgaA1 ILE 350 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.82 1bgaA1 THR 351 H 0.03 0.25 0.13 -0.55 8.28 8.14 1bgaA1 THR 351 HA -0.13 0.13 0.49 -0.75 4.39 4.12 1bgaA1 THR 351 HB -0.03 -0.04 -0.11 -0.04 4.32 4.10 1bgaA1 THR 351 HG23 -0.16 0.02 -0.17 -0.04 1.22 0.87 1bgaA1 GLU 352 H -0.01 0.34 -0.02 -0.55 8.60 8.36 1bgaA1 GLU 352 HA 0.12 0.25 0.54 -0.75 4.29 4.45 1bgaA1 GLU 352 HB2 -0.02 -0.13 -0.03 -0.04 2.09 1.87 1bgaA1 GLU 352 HB3 0.03 -0.03 -0.13 -0.04 1.99 1.82 1bgaA1 GLU 352 HG2 0.43 0.04 -0.11 -0.04 2.34 2.65 1bgaA1 GLU 352 HG3 0.07 0.03 -0.59 -0.04 2.34 1.81 1bgaA1 ASN 353 H 0.06 0.22 0.13 -0.55 8.53 8.40 1bgaA1 ASN 353 HA -0.29 0.33 0.58 -0.75 4.76 4.63 1bgaA1 ASN 353 HB2 0.12 0.07 0.09 -0.04 2.88 3.11 1bgaA1 ASN 353 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1bgaA1 ASN 353 HD21 -0.26 -0.08 -0.01 -0.04 7.03 6.63 1bgaA1 ASN 353 HD22 0.14 0.48 0.21 -0.04 7.74 8.53 1bgaA1 GLY 354 H 0.14 0.36 0.25 -0.55 8.43 8.64 1bgaA1 GLY 354 HA2 0.20 0.09 0.45 -0.51 4.01 4.24 1bgaA1 GLY 354 HA3 0.42 0.19 0.49 -0.51 4.01 4.60 1bgaA1 ALA 355 H -0.03 0.38 0.23 -0.55 8.40 8.43 1bgaA1 ALA 355 HA -0.27 0.13 0.84 -0.75 4.34 4.28 1bgaA1 ALA 355 HB3 -0.76 0.01 -0.09 -0.04 1.41 0.53 1bgaA1 CYS 356 H -0.76 0.10 0.09 -0.55 8.50 7.38 1bgaA1 CYS 356 HA -0.99 0.46 0.70 -0.75 4.58 4.01 1bgaA1 CYS 356 HB2 -1.48 0.07 -0.08 -0.04 2.97 1.44 1bgaA1 CYS 356 HB3 -0.76 -0.23 0.15 -0.04 2.97 2.09 1bgaA1 ILE 357 H -0.27 0.67 0.22 -0.55 8.25 8.32 1bgaA1 ILE 357 HA -0.14 0.03 0.81 -0.75 4.18 4.12 1bgaA1 ILE 357 HB -0.10 0.11 0.14 -0.04 1.89 2.00 1bgaA1 ILE 357 HG12 -0.18 0.03 -0.49 -0.04 1.49 0.81 1bgaA1 ILE 357 HG13 -0.08 -0.11 -0.32 -0.04 1.21 0.67 1bgaA1 ILE 357 HG23 -0.05 -0.08 -0.02 -0.04 0.93 0.74 1bgaA1 ILE 357 HD13 -0.10 0.06 0.03 -0.04 0.88 0.84 1bgaA1 ASN 358 H -0.09 0.15 0.08 -0.55 8.53 8.12 1bgaA1 ASN 358 HA -0.03 0.22 0.72 -0.75 4.76 4.92 1bgaA1 ASN 358 HB2 -0.05 0.00 0.13 -0.04 2.88 2.93 1bgaA1 ASN 358 HB3 -0.01 0.06 0.20 -0.04 2.79 3.00 1bgaA1 ASN 358 HD21 -0.11 0.06 0.06 -0.04 7.03 7.00 1bgaA1 ASN 358 HD22 -0.07 0.02 0.08 -0.04 7.74 7.72 1bgaA1 ASP 359 H -0.03 0.00 -0.42 -0.55 8.40 7.41 1bgaA1 ASP 359 HA -0.01 0.02 0.29 -0.75 4.63 4.18 1bgaA1 ASP 359 HB2 -0.01 -0.04 -0.09 -0.04 2.71 2.53 1bgaA1 ASP 359 HB3 -0.02 0.05 -0.05 -0.04 2.70 2.64 1bgaA1 GLU 360 H -0.02 0.08 0.17 -0.55 8.60 8.29 1bgaA1 GLU 360 HA -0.06 0.20 0.85 -0.75 4.29 4.52 1bgaA1 GLU 360 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 1bgaA1 GLU 360 HB3 -0.04 -0.08 0.15 -0.04 1.99 1.98 1bgaA1 GLU 360 HG2 0.06 0.20 -0.20 -0.04 2.34 2.36 1bgaA1 GLU 360 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 1bgaA1 VAL 361 H -0.36 0.12 0.07 -0.55 8.24 7.53 1bgaA1 VAL 361 HA -0.17 0.24 0.36 -0.75 4.13 3.80 1bgaA1 VAL 361 HB -0.19 -0.02 0.08 -0.04 2.12 1.95 1bgaA1 VAL 361 HG13 -0.10 -0.01 -0.31 -0.04 0.97 0.51 1bgaA1 VAL 361 HG23 -0.55 0.01 -0.14 -0.04 0.95 0.23 1bgaA1 VAL 362 H -0.07 0.89 0.37 -0.55 8.24 8.87 1bgaA1 VAL 362 HA -0.04 0.12 0.83 -0.75 4.13 4.28 1bgaA1 VAL 362 HB -0.03 0.00 0.16 -0.04 2.12 2.21 1bgaA1 VAL 362 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1bgaA1 VAL 362 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1bgaA1 ASN 363 H -0.03 0.18 0.10 -0.55 8.53 8.23 1bgaA1 ASN 363 HA -0.03 0.05 0.35 -0.75 4.76 4.37 1bgaA1 ASN 363 HB2 -0.02 0.14 -0.09 -0.04 2.88 2.86 1bgaA1 ASN 363 HB3 -0.02 0.04 0.20 -0.04 2.79 2.97 1bgaA1 ASN 363 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1bgaA1 ASN 363 HD22 -0.02 0.03 -0.09 -0.04 7.74 7.62 1bgaA1 GLY 364 H -0.04 0.02 -0.28 -0.55 8.43 7.58 1bgaA1 GLY 364 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.66 1bgaA1 GLY 364 HA3 -0.03 0.13 0.32 -0.51 4.01 3.91 1bgaA1 LYS 365 H -0.04 0.39 -0.38 -0.55 8.42 7.84 1bgaA1 LYS 365 HA -0.02 0.22 0.70 -0.75 4.32 4.46 1bgaA1 LYS 365 HB2 0.02 -0.08 0.04 -0.04 1.87 1.82 1bgaA1 LYS 365 HB3 -0.01 0.14 -0.24 -0.04 1.79 1.63 1bgaA1 LYS 365 HG2 -0.02 0.19 -0.06 -0.04 1.46 1.53 1bgaA1 LYS 365 HG3 -0.01 -0.15 -0.27 -0.04 1.46 0.99 1bgaA1 LYS 365 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.54 1bgaA1 LYS 365 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.53 1bgaA1 LYS 365 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.97 1bgaA1 LYS 365 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1bgaA1 VAL 366 H 0.01 0.27 0.09 -0.55 8.24 8.05 1bgaA1 VAL 366 HA -0.06 0.36 0.77 -0.75 4.13 4.45 1bgaA1 VAL 366 HB 0.00 -0.16 0.20 -0.04 2.12 2.12 1bgaA1 VAL 366 HG13 -0.01 0.00 -0.29 -0.04 0.97 0.63 1bgaA1 VAL 366 HG23 -0.15 0.02 -0.31 -0.04 0.95 0.47 1bgaA1 GLN 367 H -0.02 0.32 0.02 -0.55 8.47 8.25 1bgaA1 GLN 367 HA 0.01 0.12 0.64 -0.75 4.36 4.38 1bgaA1 GLN 367 HB2 -0.01 0.10 0.08 -0.04 2.15 2.29 1bgaA1 GLN 367 HB3 -0.01 0.00 0.25 -0.04 2.02 2.22 1bgaA1 GLN 367 HG2 -0.01 0.07 0.07 -0.04 2.40 2.49 1bgaA1 GLN 367 HG3 -0.01 -0.12 0.10 -0.04 2.39 2.32 1bgaA1 GLN 367 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 1bgaA1 GLN 367 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1bgaA1 ASP 368 H 0.01 0.36 -0.13 -0.55 8.40 8.10 1bgaA1 ASP 368 HA -0.02 0.13 0.60 -0.75 4.63 4.59 1bgaA1 ASP 368 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.78 1bgaA1 ASP 368 HB3 -0.00 0.12 0.03 -0.04 2.70 2.80 1bgaA1 ASP 369 H -0.02 0.61 -0.01 -0.55 8.40 8.42 1bgaA1 ASP 369 HA -0.08 0.08 0.33 -0.75 4.63 4.21 1bgaA1 ASP 369 HB2 -0.03 0.02 0.13 -0.04 2.71 2.78 1bgaA1 ASP 369 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 1bgaA1 ARG 370 H -0.03 0.12 -0.16 -0.55 8.46 7.83 1bgaA1 ARG 370 HA -0.02 0.13 0.48 -0.75 4.34 4.18 1bgaA1 ARG 370 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.85 1bgaA1 ARG 370 HB3 -0.00 0.06 0.05 -0.04 1.80 1.86 1bgaA1 ARG 370 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 1bgaA1 ARG 370 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.58 1bgaA1 ARG 370 HD2 -0.01 0.06 0.03 -0.04 3.22 3.26 1bgaA1 ARG 370 HD3 -0.02 -0.06 0.05 -0.04 3.22 3.15 1bgaA1 ARG 371 H -0.05 0.28 -0.30 -0.55 8.46 7.84 1bgaA1 ARG 371 HA -0.01 0.08 0.53 -0.75 4.34 4.19 1bgaA1 ARG 371 HB2 -0.05 0.01 0.08 -0.04 1.90 1.90 1bgaA1 ARG 371 HB3 -0.03 0.08 0.17 -0.04 1.80 1.98 1bgaA1 ARG 371 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.50 1bgaA1 ARG 371 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 1bgaA1 ARG 371 HD2 0.03 0.06 -0.11 -0.04 3.22 3.15 1bgaA1 ARG 371 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 1bgaA1 ILE 372 H -0.15 0.31 -0.07 -0.55 8.25 7.80 1bgaA1 ILE 372 HA -0.73 0.07 0.39 -0.75 4.18 3.15 1bgaA1 ILE 372 HB -0.34 0.10 0.16 -0.04 1.89 1.78 1bgaA1 ILE 372 HG12 -0.31 0.03 0.03 -0.04 1.49 1.20 1bgaA1 ILE 372 HG13 -0.15 -0.02 0.01 -0.04 1.21 1.01 1bgaA1 ILE 372 HG23 -1.37 0.02 -0.08 -0.04 0.93 -0.54 1bgaA1 ILE 372 HD13 -0.08 0.00 -0.21 -0.04 0.88 0.55 1bgaA1 SER 373 H -0.15 0.44 -0.21 -0.55 8.46 7.99 1bgaA1 SER 373 HA -0.13 0.05 0.32 -0.75 4.49 3.98 1bgaA1 SER 373 HB2 -0.06 0.05 0.09 -0.04 3.95 3.99 1bgaA1 SER 373 HB3 -0.01 0.01 0.16 -0.04 3.93 4.06 1bgaA1 TYR 374 H 0.13 0.49 -0.15 -0.55 8.29 8.20 1bgaA1 TYR 374 HA 0.16 -0.03 0.33 -0.75 4.56 4.27 1bgaA1 TYR 374 HB2 0.07 0.02 0.12 -0.04 3.06 3.23 1bgaA1 TYR 374 HB3 0.05 0.07 0.16 -0.04 2.98 3.22 1bgaA1 TYR 374 HD2 0.14 0.01 -0.21 -0.04 7.15 7.05 1bgaA1 TYR 374 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 1bgaA1 MET 375 H 0.17 0.65 -0.17 -0.55 8.47 8.57 1bgaA1 MET 375 HA 0.38 -0.02 0.35 -0.75 4.52 4.48 1bgaA1 MET 375 HB2 -0.02 0.09 0.12 -0.04 2.15 2.30 1bgaA1 MET 375 HB3 0.48 -0.01 -0.01 -0.04 2.03 2.46 1bgaA1 MET 375 HG2 0.40 -0.06 -0.01 -0.04 2.63 2.92 1bgaA1 MET 375 HG3 0.20 0.17 0.06 -0.04 2.56 2.95 1bgaA1 MET 375 HE3 0.23 0.01 -0.10 -0.04 2.10 2.20 1bgaA1 GLN 376 H -0.10 0.64 -0.12 -0.55 8.47 8.34 1bgaA1 GLN 376 HA 0.33 0.02 0.39 -0.75 4.36 4.34 1bgaA1 GLN 376 HB2 -0.11 0.20 0.21 -0.04 2.15 2.40 1bgaA1 GLN 376 HB3 0.02 -0.03 -0.08 -0.04 2.02 1.89 1bgaA1 GLN 376 HG2 0.31 -0.02 -0.01 -0.04 2.40 2.63 1bgaA1 GLN 376 HG3 0.25 -0.00 0.03 -0.04 2.39 2.63 1bgaA1 GLN 376 HE21 0.14 -0.04 0.09 -0.04 6.97 7.11 1bgaA1 GLN 376 HE22 0.39 0.06 0.05 -0.04 7.69 8.16 1bgaA1 GLN 377 H 0.00 0.55 -0.10 -0.55 8.47 8.37 1bgaA1 GLN 377 HA -0.10 0.04 0.43 -0.75 4.36 3.97 1bgaA1 GLN 377 HB2 -0.13 0.18 0.13 -0.04 2.15 2.29 1bgaA1 GLN 377 HB3 -0.23 -0.17 -0.01 -0.04 2.02 1.57 1bgaA1 GLN 377 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 1bgaA1 GLN 377 HG3 -0.03 0.17 0.06 -0.04 2.39 2.55 1bgaA1 GLN 377 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 1bgaA1 GLN 377 HE22 -0.09 -0.10 -0.03 -0.04 7.69 7.43 1bgaA1 HIS 378 H 0.11 0.47 -0.21 -0.55 8.41 8.24 1bgaA1 HIS 378 HA -0.01 -0.01 0.58 -0.75 4.63 4.43 1bgaA1 HIS 378 HB2 0.11 0.12 0.10 -0.04 3.26 3.55 1bgaA1 HIS 378 HB3 0.18 -0.02 0.01 -0.04 3.20 3.32 1bgaA1 HIS 378 HD2 0.22 -0.01 -0.04 -0.04 6.97 7.09 1bgaA1 HIS 378 HE1 -0.73 -0.08 -0.05 -0.04 7.75 6.85 1bgaA1 LEU 379 H 0.13 0.69 -0.03 -0.55 8.37 8.61 1bgaA1 LEU 379 HA 0.06 0.01 0.36 -0.75 4.35 4.02 1bgaA1 LEU 379 HB2 0.17 0.10 0.10 -0.04 1.64 1.97 1bgaA1 LEU 379 HB3 0.23 -0.00 -0.02 -0.04 1.64 1.81 1bgaA1 LEU 379 HG 0.00 0.11 0.02 -0.04 1.64 1.73 1bgaA1 LEU 379 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 1bgaA1 LEU 379 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.17 1bgaA1 VAL 380 H -0.07 0.41 -0.43 -0.55 8.24 7.59 1bgaA1 VAL 380 HA -0.52 0.06 0.36 -0.75 4.13 3.27 1bgaA1 VAL 380 HB -0.22 0.16 0.11 -0.04 2.12 2.13 1bgaA1 VAL 380 HG13 -0.29 -0.02 -0.17 -0.04 0.97 0.45 1bgaA1 VAL 380 HG23 -0.76 0.05 -0.04 -0.04 0.95 0.16 1bgaA1 GLN 381 H -0.07 0.33 -0.23 -0.55 8.47 7.95 1bgaA1 GLN 381 HA -0.02 -0.00 0.34 -0.75 4.36 3.92 1bgaA1 GLN 381 HB2 -0.01 0.18 0.09 -0.04 2.15 2.37 1bgaA1 GLN 381 HB3 0.02 -0.11 -0.02 -0.04 2.02 1.86 1bgaA1 GLN 381 HG2 -0.16 0.28 0.06 -0.04 2.40 2.54 1bgaA1 GLN 381 HG3 -0.15 0.12 -0.18 -0.04 2.39 2.14 1bgaA1 GLN 381 HE21 -0.16 0.01 -0.09 -0.04 6.97 6.70 1bgaA1 GLN 381 HE22 -0.15 -0.09 -0.21 -0.04 7.69 7.21 1bgaA1 VAL 382 H 0.10 0.38 -0.37 -0.55 8.24 7.79 1bgaA1 VAL 382 HA 0.11 -0.00 0.37 -0.75 4.13 3.85 1bgaA1 VAL 382 HB 0.25 0.13 0.10 -0.04 2.12 2.56 1bgaA1 VAL 382 HG13 0.26 -0.00 -0.18 -0.04 0.97 1.01 1bgaA1 VAL 382 HG23 0.23 0.03 -0.06 -0.04 0.95 1.11 1bgaA1 HIS 383 H 0.13 0.57 -0.10 -0.55 8.41 8.46 1bgaA1 HIS 383 HA -0.35 0.05 0.34 -0.75 4.63 3.92 1bgaA1 HIS 383 HB2 -0.69 0.03 0.04 -0.04 3.26 2.59 1bgaA1 HIS 383 HB3 -0.17 0.08 0.11 -0.04 3.20 3.18 1bgaA1 HIS 383 HD2 -0.78 0.15 -0.27 -0.04 6.97 6.03 1bgaA1 HIS 383 HE1 -0.55 -0.03 -0.01 -0.04 7.75 7.12 1bgaA1 ARG 384 H 0.09 0.52 -0.29 -0.55 8.46 8.22 1bgaA1 ARG 384 HA 0.12 0.02 0.38 -0.75 4.34 4.10 1bgaA1 ARG 384 HB2 0.03 0.13 0.08 -0.04 1.90 2.10 1bgaA1 ARG 384 HB3 0.15 0.10 0.13 -0.04 1.80 2.14 1bgaA1 ARG 384 HG2 0.09 -0.00 -0.10 -0.04 1.67 1.61 1bgaA1 ARG 384 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1bgaA1 ARG 384 HD2 -0.22 -0.01 -0.07 -0.04 3.22 2.87 1bgaA1 ARG 384 HD3 -0.56 -0.04 -0.02 -0.04 3.22 2.55 1bgaA1 THR 385 H 0.12 0.53 -0.10 -0.55 8.28 8.27 1bgaA1 THR 385 HA 0.08 0.00 0.32 -0.75 4.39 4.04 1bgaA1 THR 385 HB -0.15 -0.05 -0.02 -0.04 4.32 4.05 1bgaA1 THR 385 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 1bgaA1 ILE 386 H -0.02 0.52 -0.18 -0.55 8.25 8.01 1bgaA1 ILE 386 HA -0.07 0.20 0.46 -0.75 4.18 4.01 1bgaA1 ILE 386 HB -0.14 0.12 0.21 -0.04 1.89 2.04 1bgaA1 ILE 386 HG12 0.03 0.07 0.12 -0.04 1.49 1.67 1bgaA1 ILE 386 HG13 0.01 0.10 0.08 -0.04 1.21 1.35 1bgaA1 ILE 386 HG23 -0.14 -0.01 -0.03 -0.04 0.93 0.71 1bgaA1 ILE 386 HD13 -0.07 -0.04 -0.05 -0.04 0.88 0.67 1bgaA1 HIS 387 H 0.01 0.56 -0.20 -0.55 8.41 8.24 1bgaA1 HIS 387 HA -0.12 0.09 0.56 -0.75 4.63 4.40 1bgaA1 HIS 387 HB2 -0.17 0.10 0.17 -0.04 3.26 3.32 1bgaA1 HIS 387 HB3 -0.07 -0.09 0.14 -0.04 3.20 3.14 1bgaA1 HIS 387 HD2 -0.05 -0.06 0.04 -0.04 6.97 6.86 1bgaA1 HIS 387 HE1 -0.27 0.06 -0.01 -0.04 7.75 7.49 1bgaA1 ASP 388 H 0.02 0.32 -0.45 -0.55 8.40 7.74 1bgaA1 ASP 388 HA 0.05 0.04 0.62 -0.75 4.63 4.58 1bgaA1 ASP 388 HB2 0.10 0.05 0.15 -0.04 2.71 2.97 1bgaA1 ASP 388 HB3 0.12 -0.06 0.11 -0.04 2.70 2.83 1bgaA1 GLY 389 H -0.11 0.39 -0.49 -0.55 8.43 7.68 1bgaA1 GLY 389 HA2 -0.14 0.05 0.30 -0.51 4.01 3.70 1bgaA1 GLY 389 HA3 -0.12 0.00 0.46 -0.51 4.01 3.84 1bgaA1 LEU 390 H -0.17 0.42 -0.09 -0.55 8.37 7.98 1bgaA1 LEU 390 HA -0.32 0.06 0.50 -0.75 4.35 3.83 1bgaA1 LEU 390 HB2 -0.18 -0.08 -0.15 -0.04 1.64 1.20 1bgaA1 LEU 390 HB3 -0.20 -0.01 -0.05 -0.04 1.64 1.33 1bgaA1 LEU 390 HG -0.35 0.08 -0.06 -0.04 1.64 1.27 1bgaA1 LEU 390 HD13 -0.66 -0.01 -0.18 -0.04 0.93 0.04 1bgaA1 LEU 390 HD23 -0.29 0.00 -0.13 -0.04 0.89 0.43 1bgaA1 HIS 391 H -0.20 0.19 0.02 -0.55 8.41 7.87 1bgaA1 HIS 391 HA -0.05 0.20 0.62 -0.75 4.63 4.64 1bgaA1 HIS 391 HB2 -0.03 0.21 -0.02 -0.04 3.26 3.38 1bgaA1 HIS 391 HB3 -0.04 -0.08 0.11 -0.04 3.20 3.14 1bgaA1 HIS 391 HD2 -0.03 0.02 -0.12 -0.04 6.97 6.80 1bgaA1 HIS 391 HE1 -0.02 -0.07 0.04 -0.04 7.75 7.66 1bgaA1 VAL 392 H 0.01 0.40 -0.36 -0.55 8.24 7.74 1bgaA1 VAL 392 HA -0.03 0.12 0.70 -0.75 4.13 4.17 1bgaA1 VAL 392 HB 0.08 0.05 0.09 -0.04 2.12 2.30 1bgaA1 VAL 392 HG13 0.14 -0.03 -0.10 -0.04 0.97 0.93 1bgaA1 VAL 392 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1bgaA1 LYS 393 H -0.33 0.83 0.41 -0.55 8.42 8.77 1bgaA1 LYS 393 HA -0.14 0.16 0.75 -0.75 4.32 4.34 1bgaA1 LYS 393 HB2 -1.59 -0.00 -0.01 -0.04 1.87 0.22 1bgaA1 LYS 393 HB3 -0.59 -0.01 0.01 -0.04 1.79 1.16 1bgaA1 LYS 393 HG2 -0.19 0.17 -0.11 -0.04 1.46 1.28 1bgaA1 LYS 393 HG3 -0.24 -0.04 -0.03 -0.04 1.46 1.11 1bgaA1 LYS 393 HD2 -0.09 0.00 -0.02 -0.04 1.69 1.54 1bgaA1 LYS 393 HD3 -0.05 0.02 -0.18 -0.04 1.68 1.43 1bgaA1 LYS 393 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1bgaA1 LYS 393 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1bgaA1 GLY 394 H -0.32 0.17 0.19 -0.55 8.43 7.92 1bgaA1 GLY 394 HA2 -1.78 0.12 0.56 -0.51 4.01 2.40 1bgaA1 GLY 394 HA3 -0.40 0.08 0.35 -0.51 4.01 3.53 1bgaA1 TYR 395 H -0.33 0.76 0.31 -0.55 8.29 8.48 1bgaA1 TYR 395 HA 0.05 0.13 0.89 -0.75 4.56 4.88 1bgaA1 TYR 395 HB2 0.22 0.01 -0.20 -0.04 3.06 3.05 1bgaA1 TYR 395 HB3 0.12 0.03 0.03 -0.04 2.98 3.12 1bgaA1 TYR 395 HD2 0.45 -0.00 -0.14 -0.04 7.15 7.42 1bgaA1 TYR 395 HE2 0.21 -0.05 -0.11 -0.04 6.85 6.87 1bgaA1 MET 396 H -0.29 0.50 0.03 -0.55 8.47 8.16 1bgaA1 MET 396 HA 0.07 0.20 0.57 -0.75 4.52 4.61 1bgaA1 MET 396 HB2 -0.12 0.05 -0.08 -0.04 2.15 1.96 1bgaA1 MET 396 HB3 -0.02 -0.05 -0.38 -0.04 2.03 1.54 1bgaA1 MET 396 HG2 -0.05 -0.00 -0.23 -0.04 2.63 2.30 1bgaA1 MET 396 HG3 -0.07 0.09 -0.47 -0.04 2.56 2.06 1bgaA1 MET 396 HE3 -0.30 -0.01 -0.42 -0.04 2.10 1.33 1bgaA1 ALA 397 H 0.09 0.64 0.18 -0.55 8.40 8.76 1bgaA1 ALA 397 HA -0.11 0.15 0.56 -0.75 4.34 4.19 1bgaA1 ALA 397 HB3 -0.14 0.00 0.11 -0.04 1.41 1.34 1bgaA1 TRP 398 H 0.21 0.61 0.18 -0.55 7.97 8.42 1bgaA1 TRP 398 HA 0.04 0.05 0.57 -0.75 4.62 4.52 1bgaA1 TRP 398 HB2 0.11 -0.10 -0.04 -0.04 3.23 3.17 1bgaA1 TRP 398 HB3 0.26 -0.04 -0.16 -0.04 3.23 3.25 1bgaA1 TRP 398 HD1 -0.00 -0.03 -0.25 -0.04 7.22 6.91 1bgaA1 TRP 398 HE1 -0.39 -0.04 -0.19 -0.04 10.20 9.53 1bgaA1 TRP 398 HE3 0.04 0.13 -0.13 -0.04 7.59 7.59 1bgaA1 TRP 398 HZ2 -0.16 -0.04 -0.13 -0.04 7.44 7.07 1bgaA1 TRP 398 HZ3 0.00 0.08 -0.35 -0.04 7.13 6.82 1bgaA1 TRP 398 HH2 -0.16 -0.15 -0.33 -0.04 7.19 6.51 1bgaA1 SER 399 H -0.89 0.20 0.26 -0.55 8.46 7.49 1bgaA1 SER 399 HA -0.92 0.14 0.60 -0.75 4.49 3.56 1bgaA1 SER 399 HB2 -0.82 0.16 -0.24 -0.04 3.95 3.00 1bgaA1 SER 399 HB3 -0.34 -0.04 -0.27 -0.04 3.93 3.24 1bgaA1 LEU 400 H -0.27 0.31 0.20 -0.55 8.37 8.07 1bgaA1 LEU 400 HA -0.03 0.11 0.53 -0.75 4.35 4.21 1bgaA1 LEU 400 HB2 0.04 0.04 0.05 -0.04 1.64 1.72 1bgaA1 LEU 400 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.59 1bgaA1 LEU 400 HG -0.02 -0.03 -0.15 -0.04 1.64 1.39 1bgaA1 LEU 400 HD13 0.03 0.02 -0.03 -0.04 0.93 0.92 1bgaA1 LEU 400 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 1bgaA1 LEU 401 H -0.16 0.07 -0.02 -0.55 8.37 7.72 1bgaA1 LEU 401 HA -0.06 0.33 0.90 -0.75 4.35 4.76 1bgaA1 LEU 401 HB2 -0.05 -0.07 -0.07 -0.04 1.64 1.41 1bgaA1 LEU 401 HB3 -0.04 0.14 0.00 -0.04 1.64 1.70 1bgaA1 LEU 401 HG -0.04 -0.13 -0.23 -0.04 1.64 1.20 1bgaA1 LEU 401 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1bgaA1 LEU 401 HD23 -0.06 0.04 -0.16 -0.04 0.89 0.67 1bgaA1 ASP 402 H -0.07 0.34 0.24 -0.55 8.40 8.35 1bgaA1 ASP 402 HA 0.06 -0.18 0.63 -0.75 4.63 4.38 1bgaA1 ASP 402 HB2 -0.12 -0.04 0.20 -0.04 2.71 2.72 1bgaA1 ASP 402 HB3 0.17 0.12 0.12 -0.04 2.70 3.06 1bgaA1 ASN 403 H 0.12 0.15 0.19 -0.55 8.53 8.44 1bgaA1 ASN 403 HA 0.32 0.17 0.60 -0.75 4.76 5.10 1bgaA1 ASN 403 HB2 -0.07 0.09 0.10 -0.04 2.88 2.96 1bgaA1 ASN 403 HB3 0.01 0.05 -0.34 -0.04 2.79 2.47 1bgaA1 ASN 403 HD21 -0.24 -0.03 -0.07 -0.04 7.03 6.64 1bgaA1 ASN 403 HD22 -0.17 -0.00 -0.16 -0.04 7.74 7.37 1bgaA1 PHE 404 H -0.09 0.48 0.21 -0.55 8.34 8.38 1bgaA1 PHE 404 HA -1.21 0.07 0.43 -0.75 4.62 3.16 1bgaA1 PHE 404 HB2 -0.68 0.03 0.08 -0.04 3.15 2.53 1bgaA1 PHE 404 HB3 -0.62 0.02 0.27 -0.04 3.06 2.68 1bgaA1 PHE 404 HD2 -0.98 -0.03 -0.14 -0.04 7.28 6.09 1bgaA1 PHE 404 HE2 -0.00 0.00 -0.30 -0.04 7.38 7.04 1bgaA1 PHE 404 HZ 0.33 0.11 -0.17 -0.04 7.32 7.55 1bgaA1 GLU 405 H -0.58 0.77 0.10 -0.55 8.60 8.35 1bgaA1 GLU 405 HA -0.54 0.05 0.57 -0.75 4.29 3.62 1bgaA1 GLU 405 HB2 -0.09 0.20 0.11 -0.04 2.09 2.27 1bgaA1 GLU 405 HB3 -0.14 -0.07 0.12 -0.04 1.99 1.86 1bgaA1 GLU 405 HG2 0.19 0.02 -0.06 -0.04 2.34 2.45 1bgaA1 GLU 405 HG3 0.09 -0.08 -0.01 -0.04 2.34 2.30 1bgaA1 TRP 406 H -1.51 0.40 -0.35 -0.55 7.97 5.97 1bgaA1 TRP 406 HA -0.75 0.03 0.24 -0.75 4.62 3.39 1bgaA1 TRP 406 HB2 -0.01 0.09 -0.16 -0.04 3.23 3.11 1bgaA1 TRP 406 HB3 -0.30 0.03 0.13 -0.04 3.23 3.05 1bgaA1 TRP 406 HD1 0.03 0.03 -0.19 -0.04 7.22 7.05 1bgaA1 TRP 406 HE1 -0.42 0.00 -0.10 -0.04 10.20 9.64 1bgaA1 TRP 406 HE3 -2.79 0.03 -0.02 -0.04 7.59 4.77 1bgaA1 TRP 406 HZ2 -0.79 -0.02 -0.06 -0.04 7.44 6.53 1bgaA1 TRP 406 HZ3 -1.18 -0.07 -0.07 -0.04 7.13 5.77 1bgaA1 TRP 406 HH2 -0.26 -0.04 -0.01 -0.04 7.19 6.84 1bgaA1 ALA 407 H 0.59 0.12 0.19 -0.55 8.40 8.75 1bgaA1 ALA 407 HA 0.44 0.07 0.37 -0.75 4.34 4.47 1bgaA1 ALA 407 HB3 0.48 0.06 0.19 -0.04 1.41 2.11 1bgaA1 GLU 408 H 0.08 0.59 -0.29 -0.55 8.60 8.43 1bgaA1 GLU 408 HA 0.07 0.11 0.67 -0.75 4.29 4.39 1bgaA1 GLU 408 HB2 -0.02 0.14 0.04 -0.04 2.09 2.20 1bgaA1 GLU 408 HB3 -0.05 -0.11 -0.00 -0.04 1.99 1.79 1bgaA1 GLU 408 HG2 0.16 -0.03 -0.02 -0.04 2.34 2.42 1bgaA1 GLU 408 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.29 1bgaA1 GLY 409 H -0.29 0.53 -0.37 -0.55 8.43 7.75 1bgaA1 GLY 409 HA2 -0.34 0.07 0.17 -0.51 4.01 3.40 1bgaA1 GLY 409 HA3 0.09 0.14 0.43 -0.51 4.01 4.16 1bgaA1 TYR 410 H 0.10 0.20 0.18 -0.55 8.29 8.22 1bgaA1 TYR 410 HA -0.17 0.27 0.69 -0.75 4.56 4.60 1bgaA1 TYR 410 HB2 -0.13 0.02 0.08 -0.04 3.06 2.99 1bgaA1 TYR 410 HB3 -0.43 0.01 0.10 -0.04 2.98 2.62 1bgaA1 TYR 410 HD2 -0.71 0.05 -0.11 -0.04 7.15 6.35 1bgaA1 TYR 410 HE2 -0.23 -0.02 0.01 -0.04 6.85 6.57 1bgaA1 ASN 411 H 0.09 0.24 -0.25 -0.55 8.53 8.07 1bgaA1 ASN 411 HA 0.09 0.05 0.32 -0.75 4.76 4.46 1bgaA1 ASN 411 HB2 0.11 -0.03 0.12 -0.04 2.88 3.04 1bgaA1 ASN 411 HB3 -0.21 0.12 0.01 -0.04 2.79 2.67 1bgaA1 ASN 411 HD21 -0.31 -0.02 0.02 -0.04 7.03 6.68 1bgaA1 ASN 411 HD22 -0.64 0.04 -0.00 -0.04 7.74 7.09 1bgaA1 MET 412 H -0.01 0.19 -0.51 -0.55 8.47 7.60 1bgaA1 MET 412 HA -0.07 0.12 0.82 -0.75 4.52 4.64 1bgaA1 MET 412 HB2 0.04 -0.00 0.02 -0.04 2.15 2.16 1bgaA1 MET 412 HB3 -0.03 -0.06 -0.12 -0.04 2.03 1.79 1bgaA1 MET 412 HG2 -0.10 -0.01 -0.32 -0.04 2.63 2.16 1bgaA1 MET 412 HG3 -0.06 -0.00 -0.08 -0.04 2.56 2.38 1bgaA1 MET 412 HE3 -0.15 0.03 -0.00 -0.04 2.10 1.94 1bgaA1 ARG 413 H -0.06 0.15 -0.01 -0.55 8.46 8.00 1bgaA1 ARG 413 HA 0.11 0.09 0.89 -0.75 4.34 4.68 1bgaA1 ARG 413 HB2 -0.01 0.09 0.08 -0.04 1.90 2.02 1bgaA1 ARG 413 HB3 0.03 -0.05 0.04 -0.04 1.80 1.78 1bgaA1 ARG 413 HG2 0.13 0.04 -0.07 -0.04 1.67 1.73 1bgaA1 ARG 413 HG3 0.06 0.02 -0.10 -0.04 1.67 1.61 1bgaA1 ARG 413 HD2 0.08 0.11 -0.05 -0.04 3.22 3.32 1bgaA1 ARG 413 HD3 0.03 -0.08 0.02 -0.04 3.22 3.15 1bgaA1 PHE 414 H 0.23 0.08 0.23 -0.55 8.34 8.32 1bgaA1 PHE 414 HA -0.01 0.32 0.93 -0.75 4.62 5.11 1bgaA1 PHE 414 HB2 0.10 -0.06 -0.02 -0.04 3.15 3.13 1bgaA1 PHE 414 HB3 0.11 0.19 0.00 -0.04 3.06 3.32 1bgaA1 PHE 414 HD2 0.21 0.06 -0.31 -0.04 7.28 7.20 1bgaA1 PHE 414 HE2 -0.04 0.04 -0.24 -0.04 7.38 7.11 1bgaA1 PHE 414 HZ -0.80 0.00 -0.14 -0.04 7.32 6.34 1bgaA1 GLY 415 H 0.05 -0.12 -0.06 -0.55 8.43 7.75 1bgaA1 GLY 415 HA2 -0.07 0.43 0.19 -0.51 4.01 4.04 1bgaA1 GLY 415 HA3 -0.03 -0.10 -0.20 -0.51 4.01 3.16 1bgaA1 MET 416 H -0.02 0.46 0.08 -0.55 8.47 8.44 1bgaA1 MET 416 HA 0.05 0.02 0.75 -0.75 4.52 4.59 1bgaA1 MET 416 HB2 0.07 0.11 0.12 -0.04 2.15 2.41 1bgaA1 MET 416 HB3 0.14 -0.12 0.05 -0.04 2.03 2.05 1bgaA1 MET 416 HG2 0.03 -0.08 -0.08 -0.04 2.63 2.46 1bgaA1 MET 416 HG3 -0.02 0.19 -0.07 -0.04 2.56 2.63 1bgaA1 MET 416 HE3 0.02 0.03 -0.02 -0.04 2.10 2.08 1bgaA1 ILE 417 H -0.01 0.38 0.11 -0.55 8.25 8.17 1bgaA1 ILE 417 HA -0.07 0.01 0.92 -0.75 4.18 4.28 1bgaA1 ILE 417 HB -0.05 0.04 0.11 -0.04 1.89 1.95 1bgaA1 ILE 417 HG12 -0.21 -0.02 -0.01 -0.04 1.49 1.20 1bgaA1 ILE 417 HG13 0.09 -0.03 -0.18 -0.04 1.21 1.06 1bgaA1 ILE 417 HG23 -0.11 0.01 -0.28 -0.04 0.93 0.51 1bgaA1 ILE 417 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 1bgaA1 HIS 418 H 0.05 0.70 0.14 -0.55 8.41 8.75 1bgaA1 HIS 418 HA -0.08 0.01 0.59 -0.75 4.63 4.39 1bgaA1 HIS 418 HB2 -0.05 -0.00 0.03 -0.04 3.26 3.20 1bgaA1 HIS 418 HB3 -0.08 0.10 0.13 -0.04 3.20 3.31 1bgaA1 HIS 418 HD2 -0.04 0.17 0.04 -0.04 6.97 7.09 1bgaA1 HIS 418 HE1 -0.09 -0.07 -0.15 -0.04 7.75 7.39 1bgaA1 VAL 419 H -0.68 0.17 0.18 -0.55 8.24 7.36 1bgaA1 VAL 419 HA -0.30 0.41 0.85 -0.75 4.13 4.34 1bgaA1 VAL 419 HB -0.66 -0.02 0.07 -0.04 2.12 1.47 1bgaA1 VAL 419 HG13 -0.53 -0.01 -0.32 -0.04 0.97 0.08 1bgaA1 VAL 419 HG23 -0.16 0.01 -0.18 -0.04 0.95 0.58 1bgaA1 ASP 420 H -0.22 0.62 0.07 -0.55 8.40 8.32 1bgaA1 ASP 420 HA -0.22 0.15 0.81 -0.75 4.63 4.62 1bgaA1 ASP 420 HB2 0.06 0.11 0.08 -0.04 2.71 2.92 1bgaA1 ASP 420 HB3 -0.06 -0.12 0.24 -0.04 2.70 2.72 1bgaA1 PHE 421 H -0.36 0.30 0.01 -0.55 8.34 7.74 1bgaA1 PHE 421 HA -0.13 0.13 0.27 -0.75 4.62 4.13 1bgaA1 PHE 421 HB2 -0.19 -0.01 0.03 -0.04 3.15 2.94 1bgaA1 PHE 421 HB3 -0.33 0.05 0.08 -0.04 3.06 2.81 1bgaA1 PHE 421 HD2 -0.16 0.11 -0.03 -0.04 7.28 7.16 1bgaA1 PHE 421 HE2 0.03 0.03 -0.14 -0.04 7.38 7.26 1bgaA1 PHE 421 HZ 0.08 -0.05 -0.52 -0.04 7.32 6.78 1bgaA1 ARG 422 H -0.01 -0.04 -0.56 -0.55 8.46 7.30 1bgaA1 ARG 422 HA 0.01 0.16 0.57 -0.75 4.34 4.32 1bgaA1 ARG 422 HB2 -0.00 -0.06 0.01 -0.04 1.90 1.80 1bgaA1 ARG 422 HB3 0.00 0.06 -0.01 -0.04 1.80 1.81 1bgaA1 ARG 422 HG2 0.02 0.05 -0.01 -0.04 1.67 1.69 1bgaA1 ARG 422 HG3 0.03 -0.08 -0.02 -0.04 1.67 1.56 1bgaA1 ARG 422 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1bgaA1 ARG 422 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1bgaA1 THR 423 H -0.04 0.14 -0.02 -0.55 8.28 7.81 1bgaA1 THR 423 HA -0.02 0.29 0.95 -0.75 4.39 4.85 1bgaA1 THR 423 HB -0.03 0.05 0.07 -0.04 4.32 4.38 1bgaA1 THR 423 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 1bgaA1 GLN 424 H -0.08 0.58 0.15 -0.55 8.47 8.58 1bgaA1 GLN 424 HA -0.10 0.00 0.17 -0.75 4.36 3.68 1bgaA1 GLN 424 HB2 -0.02 0.27 -0.04 -0.04 2.15 2.32 1bgaA1 GLN 424 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 1bgaA1 GLN 424 HG2 -0.00 0.01 -0.34 -0.04 2.40 2.02 1bgaA1 GLN 424 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.18 1bgaA1 GLN 424 HE21 0.12 0.50 0.05 -0.04 6.97 7.59 1bgaA1 GLN 424 HE22 0.04 -0.01 -0.13 -0.04 7.69 7.55 1bgaA1 VAL 425 H -0.07 -0.07 -0.40 -0.55 8.24 7.15 1bgaA1 VAL 425 HA -0.05 0.12 0.44 -0.75 4.13 3.88 1bgaA1 VAL 425 HB -0.03 -0.15 0.05 -0.04 2.12 1.95 1bgaA1 VAL 425 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1bgaA1 VAL 425 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 1bgaA1 ARG 426 H -0.06 0.16 0.19 -0.55 8.46 8.20 1bgaA1 ARG 426 HA -0.08 0.31 0.82 -0.75 4.34 4.64 1bgaA1 ARG 426 HB2 -0.07 -0.02 0.13 -0.04 1.90 1.90 1bgaA1 ARG 426 HB3 -0.09 -0.01 -0.11 -0.04 1.80 1.55 1bgaA1 ARG 426 HG2 -0.07 -0.04 -0.08 -0.04 1.67 1.44 1bgaA1 ARG 426 HG3 -0.09 0.01 -0.12 -0.04 1.67 1.43 1bgaA1 ARG 426 HD2 -0.08 0.15 -0.14 -0.04 3.22 3.11 1bgaA1 ARG 426 HD3 -0.06 -0.03 0.04 -0.04 3.22 3.13 1bgaA1 THR 427 H -0.01 0.68 0.13 -0.55 8.28 8.53 1bgaA1 THR 427 HA -0.06 0.26 0.87 -0.75 4.39 4.70 1bgaA1 THR 427 HB -0.02 -0.14 0.04 -0.04 4.32 4.15 1bgaA1 THR 427 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 1bgaA1 PRO 428 HA -0.31 -0.00 0.71 -0.51 4.44 4.33 1bgaA1 PRO 428 HB2 -0.64 0.03 0.11 -0.04 2.28 1.74 1bgaA1 PRO 428 HB3 -1.87 0.06 0.12 -0.04 2.02 0.28 1bgaA1 PRO 428 HG2 -0.46 0.09 0.06 -0.04 2.03 1.68 1bgaA1 PRO 428 HG3 -0.56 0.02 0.03 -0.04 2.03 1.49 1bgaA1 PRO 428 HD2 -0.11 0.13 0.19 -0.04 3.68 3.84 1bgaA1 PRO 428 HD3 -0.16 0.20 -0.08 -0.04 3.65 3.57 1bgaA1 LYS 429 H -0.05 0.67 0.51 -0.55 8.42 9.00 1bgaA1 LYS 429 HA 0.04 0.05 0.70 -0.75 4.32 4.36 1bgaA1 LYS 429 HB2 0.06 0.00 0.21 -0.04 1.87 2.10 1bgaA1 LYS 429 HB3 0.04 -0.14 0.26 -0.04 1.79 1.92 1bgaA1 LYS 429 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1bgaA1 LYS 429 HG3 0.03 -0.02 -0.19 -0.04 1.46 1.24 1bgaA1 LYS 429 HD2 0.03 0.20 -0.05 -0.04 1.69 1.83 1bgaA1 LYS 429 HD3 0.03 -0.11 -0.01 -0.04 1.68 1.55 1bgaA1 LYS 429 HE2 0.14 -0.02 -0.11 -0.04 2.99 2.96 1bgaA1 LYS 429 HE3 0.05 -0.12 -0.67 -0.04 2.99 2.21 1bgaA1 GLU 430 H 0.09 0.53 0.39 -0.55 8.60 9.07 1bgaA1 GLU 430 HA 0.35 0.15 0.48 -0.75 4.29 4.51 1bgaA1 GLU 430 HB2 0.07 -0.15 0.17 -0.04 2.09 2.14 1bgaA1 GLU 430 HB3 0.12 0.05 0.06 -0.04 1.99 2.18 1bgaA1 GLU 430 HG2 0.07 0.13 0.03 -0.04 2.34 2.54 1bgaA1 GLU 430 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1bgaA1 SER 431 H 0.11 0.06 -0.14 -0.55 8.46 7.93 1bgaA1 SER 431 HA 0.23 0.07 0.38 -0.75 4.49 4.41 1bgaA1 SER 431 HB2 0.15 0.08 -0.01 -0.04 3.95 4.13 1bgaA1 SER 431 HB3 0.04 -0.05 0.08 -0.04 3.93 3.96 1bgaA1 TYR 432 H 0.18 0.22 -0.33 -0.55 8.29 7.82 1bgaA1 TYR 432 HA 0.04 0.05 0.42 -0.75 4.56 4.32 1bgaA1 TYR 432 HB2 -0.13 0.09 0.18 -0.04 3.06 3.15 1bgaA1 TYR 432 HB3 -0.38 0.30 0.17 -0.04 2.98 3.03 1bgaA1 TYR 432 HD2 -0.69 -0.02 -0.16 -0.04 7.15 6.23 1bgaA1 TYR 432 HE2 -0.15 0.02 -0.12 -0.04 6.85 6.56 1bgaA1 TYR 433 H 0.15 0.27 -0.12 -0.55 8.29 8.04 1bgaA1 TYR 433 HA 0.10 0.11 0.35 -0.75 4.56 4.36 1bgaA1 TYR 433 HB2 0.15 0.03 0.11 -0.04 3.06 3.31 1bgaA1 TYR 433 HB3 0.09 0.02 0.04 -0.04 2.98 3.09 1bgaA1 TYR 433 HD2 0.14 -0.01 -0.01 -0.04 7.15 7.22 1bgaA1 TYR 433 HE2 0.05 0.06 -0.07 -0.04 6.85 6.84 1bgaA1 TRP 434 H 0.40 0.33 -0.26 -0.55 7.97 7.89 1bgaA1 TRP 434 HA 0.01 0.06 0.47 -0.75 4.62 4.41 1bgaA1 TRP 434 HB2 0.06 -0.03 0.09 -0.04 3.23 3.31 1bgaA1 TRP 434 HB3 0.06 0.02 0.20 -0.04 3.23 3.47 1bgaA1 TRP 434 HD1 0.01 0.01 0.03 -0.04 7.22 7.23 1bgaA1 TRP 434 HE1 0.01 0.05 0.02 -0.04 10.20 10.25 1bgaA1 TRP 434 HE3 0.08 0.11 0.01 -0.04 7.59 7.75 1bgaA1 TRP 434 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.41 1bgaA1 TRP 434 HZ3 0.07 -0.02 -0.05 -0.04 7.13 7.09 1bgaA1 TRP 434 HH2 0.06 -0.01 -0.24 -0.04 7.19 6.96 1bgaA1 TYR 435 H 0.32 0.68 -0.03 -0.55 8.29 8.71 1bgaA1 TYR 435 HA -0.84 -0.04 0.44 -0.75 4.56 3.37 1bgaA1 TYR 435 HB2 0.15 0.00 0.16 -0.04 3.06 3.34 1bgaA1 TYR 435 HB3 -0.17 0.11 0.19 -0.04 2.98 3.07 1bgaA1 TYR 435 HD2 -0.28 -0.01 -0.00 -0.04 7.15 6.81 1bgaA1 TYR 435 HE2 0.08 0.02 -0.05 -0.04 6.85 6.86 1bgaA1 ARG 436 H -0.23 0.63 -0.05 -0.55 8.46 8.25 1bgaA1 ARG 436 HA -0.43 0.31 0.38 -0.75 4.34 3.84 1bgaA1 ARG 436 HB2 -0.42 -0.07 0.13 -0.04 1.90 1.49 1bgaA1 ARG 436 HB3 -0.14 0.03 0.15 -0.04 1.80 1.80 1bgaA1 ARG 436 HG2 -0.19 -0.04 -0.11 -0.04 1.67 1.29 1bgaA1 ARG 436 HG3 -0.20 0.17 0.05 -0.04 1.67 1.66 1bgaA1 ARG 436 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 1bgaA1 ARG 436 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1bgaA1 ASN 437 H -0.33 0.29 -0.47 -0.55 8.53 7.47 1bgaA1 ASN 437 HA -0.33 0.04 0.49 -0.75 4.76 4.20 1bgaA1 ASN 437 HB2 -0.31 0.14 0.23 -0.04 2.88 2.90 1bgaA1 ASN 437 HB3 -0.42 -0.04 -0.01 -0.04 2.79 2.28 1bgaA1 ASN 437 HD21 -0.07 -0.07 -0.00 -0.04 7.03 6.84 1bgaA1 ASN 437 HD22 -0.10 0.14 0.03 -0.04 7.74 7.77 1bgaA1 VAL 438 H -0.83 0.40 0.07 -0.55 8.24 7.33 1bgaA1 VAL 438 HA -0.71 0.16 0.53 -0.75 4.13 3.35 1bgaA1 VAL 438 HB -1.14 0.03 0.20 -0.04 2.12 1.17 1bgaA1 VAL 438 HG13 -0.90 -0.01 -0.21 -0.04 0.97 -0.19 1bgaA1 VAL 438 HG23 -1.25 0.02 0.08 -0.04 0.95 -0.24 1bgaA1 VAL 439 H -1.12 0.62 -0.00 -0.55 8.24 7.19 1bgaA1 VAL 439 HA -1.92 -0.02 0.31 -0.75 4.13 1.75 1bgaA1 VAL 439 HB -0.71 -0.02 0.02 -0.04 2.12 1.37 1bgaA1 VAL 439 HG13 -1.71 -0.02 -0.02 -0.04 0.97 -0.82 1bgaA1 VAL 439 HG23 -0.53 0.03 -0.21 -0.04 0.95 0.20 1bgaA1 SER 440 H -0.51 0.34 -0.28 -0.55 8.46 7.46 1bgaA1 SER 440 HA -0.19 0.14 0.62 -0.75 4.49 4.31 1bgaA1 SER 440 HB2 -0.27 -0.02 0.19 -0.04 3.95 3.81 1bgaA1 SER 440 HB3 -0.16 -0.12 0.08 -0.04 3.93 3.69 1bgaA1 ASN 441 H -0.47 0.57 -0.01 -0.55 8.53 8.08 1bgaA1 ASN 441 HA -0.21 0.03 0.58 -0.75 4.76 4.41 1bgaA1 ASN 441 HB2 -0.93 0.18 0.25 -0.04 2.88 2.34 1bgaA1 ASN 441 HB3 -1.81 -0.12 0.06 -0.04 2.79 0.87 1bgaA1 ASN 441 HD21 -0.49 -0.11 0.00 -0.04 7.03 6.39 1bgaA1 ASN 441 HD22 -1.15 0.00 -0.01 -0.04 7.74 6.53 1bgaA1 ASN 442 H -0.33 0.51 -0.14 -0.55 8.53 8.03 1bgaA1 ASN 442 HA 0.22 0.02 0.28 -0.75 4.76 4.53 1bgaA1 ASN 442 HB2 0.20 0.09 -0.25 -0.04 2.88 2.88 1bgaA1 ASN 442 HB3 0.30 0.06 0.19 -0.04 2.79 3.31 1bgaA1 ASN 442 HD21 0.32 0.23 -0.42 -0.04 7.03 7.12 1bgaA1 ASN 442 HD22 0.27 -0.09 -0.07 -0.04 7.74 7.81 1bgaA1 TRP 443 H -0.28 0.27 -0.14 -0.55 7.97 7.27 1bgaA1 TRP 443 HA 0.38 0.13 0.67 -0.75 4.62 5.05 1bgaA1 TRP 443 HB2 0.09 -0.04 -0.06 -0.04 3.23 3.18 1bgaA1 TRP 443 HB3 0.13 0.01 0.10 -0.04 3.23 3.42 1bgaA1 TRP 443 HD1 0.06 0.26 -0.15 -0.04 7.22 7.34 1bgaA1 TRP 443 HE1 0.01 -0.00 0.01 -0.04 10.20 10.17 1bgaA1 TRP 443 HE3 0.04 0.06 -0.42 -0.04 7.59 7.22 1bgaA1 TRP 443 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.35 1bgaA1 TRP 443 HZ3 0.01 -0.04 -0.17 -0.04 7.13 6.89 1bgaA1 TRP 443 HH2 -0.00 -0.05 -0.07 -0.04 7.19 7.04 1bgaA1 LEU 444 H 0.53 0.73 0.31 -0.55 8.37 9.39 1bgaA1 LEU 444 HA 0.06 0.16 0.87 -0.75 4.35 4.68 1bgaA1 LEU 444 HB2 0.17 0.01 -0.03 -0.04 1.64 1.75 1bgaA1 LEU 444 HB3 0.45 0.03 0.07 -0.04 1.64 2.15 1bgaA1 LEU 444 HG 0.30 0.02 -0.33 -0.04 1.64 1.59 1bgaA1 LEU 444 HD13 0.30 -0.03 0.02 -0.04 0.93 1.18 1bgaA1 LEU 444 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.79 1bgaA1 GLU 445 H 0.24 0.21 0.12 -0.55 8.60 8.62 1bgaA1 GLU 445 HA 0.33 0.35 1.02 -0.75 4.29 5.23 1bgaA1 GLU 445 HB2 0.41 -0.02 -0.12 -0.04 2.09 2.33 1bgaA1 GLU 445 HB3 0.25 -0.08 0.01 -0.04 1.99 2.13 1bgaA1 GLU 445 HG2 0.17 0.01 -0.56 -0.04 2.34 1.92 1bgaA1 GLU 445 HG3 0.14 0.16 -0.15 -0.04 2.34 2.45 1bgaA1 THR 446 H 0.30 0.79 0.26 -0.55 8.28 9.09 1bgaA1 THR 446 HA 0.18 0.03 0.78 -0.75 4.39 4.63 1bgaA1 THR 446 HB 0.14 -0.04 0.02 -0.04 4.32 4.40 1bgaA1 THR 446 HG23 0.15 -0.03 -0.10 -0.04 1.22 1.20 1bgaA1 ARG 447 H 0.10 0.21 0.17 -0.55 8.46 8.38 1bgaA1 ARG 447 HA 0.07 0.19 0.67 -0.75 4.34 4.52 1bgaA1 ARG 447 HB2 0.08 -0.02 -0.06 -0.04 1.90 1.85 1bgaA1 ARG 447 HB3 0.06 -0.01 0.03 -0.04 1.80 1.83 1bgaA1 ARG 447 HG2 0.09 0.13 -0.14 -0.04 1.67 1.70 1bgaA1 ARG 447 HG3 0.12 -0.01 -0.48 -0.04 1.67 1.26 1bgaA1 ARG 447 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.17 1bgaA1 ARG 447 HD3 0.10 0.00 -0.10 -0.04 3.22 3.18 1bgaA1 ARG 448 H 0.04 0.12 0.02 -0.55 8.46 8.08 1bgaA1 ARG 448 HA 0.03 0.15 0.32 -0.75 4.34 4.08 1bgaA1 ARG 448 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1bgaA1 ARG 448 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 1bgaA1 ARG 448 HG2 0.02 0.02 -0.00 -0.04 1.67 1.66 1bgaA1 ARG 448 HG3 0.01 0.00 0.01 -0.04 1.67 1.66 1bgaA1 ARG 448 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 1bgaA1 ARG 448 HD3 0.01 0.00 0.02 -0.04 3.22 3.22