============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. PHE 5 1.000 36.069 14.129 36.610 -99.200 -91.000 TYR 6 0.840 40.721 19.093 31.542 -99.200 -91.000 TYR 12 0.840 42.490 29.144 43.105 -99.200 -91.000 TYR 13 0.840 46.890 38.922 42.149 -99.200 -91.000 HIS 19 0.900 40.712 33.069 49.680 -99.200 -91.000 HIS 22 0.900 42.620 31.448 46.890 -99.200 -91.000 TYR 24 0.840 33.735 24.034 49.073 -99.200 -91.000 PHE 31 1.000 34.482 12.974 46.986 -99.200 -91.000 TRP 35 1.040 33.441 8.799 42.478 -99.200 -91.000 TRP6 35 1.020 32.637 7.644 44.378 -99.200 -91.000 HIS 36 0.900 34.525 11.242 38.196 -99.200 -91.000 TYR 41 0.840 34.838 7.833 34.738 -99.200 -91.000 PHE 44 1.000 46.016 16.927 32.794 -99.200 -91.000 PHE 45 1.000 42.722 18.481 40.867 -99.200 -91.000 HIS 52 0.900 51.700 36.360 31.772 -99.200 -91.000 TYR 57 0.840 56.930 45.044 35.632 -99.200 -91.000 PHE 70 1.000 56.366 39.147 43.589 -99.200 -91.000 PHE 78 1.000 47.483 30.456 45.380 -99.200 -91.000 TRP 82 1.040 47.010 23.981 45.225 -99.200 -91.000 TRP6 82 1.020 45.412 24.993 46.645 -99.200 -91.000 TYR 89 0.840 49.391 19.741 41.881 -99.200 -91.000 PHE 92 1.000 50.668 25.383 40.797 -99.200 -91.000 HIS 100 0.900 48.611 30.556 29.359 -99.200 -91.000 TYR 112 0.840 44.599 40.638 13.561 -99.200 -91.000 TYR 118 0.840 36.391 46.899 17.492 -99.200 -91.000 TYR 119 0.840 44.475 50.812 18.058 -99.200 -91.000 TYR 122 0.840 38.508 50.709 28.367 -99.200 -91.000 TYR 126 0.840 44.597 55.322 33.230 -99.200 -91.000 PHE 133 1.000 41.134 53.624 30.802 -99.200 -91.000 TYR 134 0.840 40.562 51.559 39.603 -99.200 -91.000 HIS 147 0.900 47.129 54.650 44.074 -99.200 -91.000 TYR 159 0.840 45.463 45.960 18.282 -99.200 -91.000 PHE 160 1.000 38.154 48.210 22.607 -99.200 -91.000 PHE 161 1.000 36.065 37.815 21.207 -99.200 -91.000 TYR 166 0.840 31.774 34.560 18.227 -99.200 -91.000 TRP 169 1.040 27.100 29.155 19.777 -99.200 -91.000 TRP6 169 1.020 28.674 29.396 21.529 -99.200 -91.000 TYR 173 0.840 26.463 24.663 23.733 -99.200 -91.000 TYR 186 0.840 25.477 29.480 41.546 -99.200 -91.000 TRP 212 1.040 54.321 39.781 34.654 -99.200 -91.000 TRP6 212 1.020 56.408 38.797 34.153 -99.200 -91.000 TRP 218 1.040 46.977 42.140 16.272 -99.200 -91.000 TRP6 218 1.020 45.877 40.350 17.359 -99.200 -91.000 HIS 222 0.900 48.101 47.833 22.023 -99.200 -91.000 TRP 227 1.040 38.632 38.039 29.371 -99.200 -91.000 TRP6 227 1.020 38.618 39.639 27.637 -99.200 -91.000 PHE 228 1.000 41.739 35.926 24.332 -99.200 -91.000 TYR 234 0.840 39.920 26.856 32.859 -99.200 -91.000 TYR 240 0.840 43.732 24.602 20.472 -99.200 -91.000 TYR 246 0.840 41.988 20.397 22.061 -99.200 -91.000 PHE 249 1.000 43.044 13.602 29.985 -99.200 -91.000 TRP 250 1.040 37.923 21.330 24.929 -99.200 -91.000 TRP6 250 1.020 38.047 22.657 26.888 -99.200 -91.000 HIS 252 0.900 35.648 12.783 27.748 -99.200 -91.000 TRP 254 1.040 32.671 17.194 34.252 -99.200 -91.000 TRP6 254 1.020 31.616 16.355 36.197 -99.200 -91.000 HIS 255 0.900 36.448 24.698 32.225 -99.200 -91.000 HIS 265 0.900 35.869 30.547 34.853 -99.200 -91.000 PHE 268 1.000 33.712 38.429 30.308 -99.200 -91.000 TRP 269 1.040 36.453 28.689 29.015 -99.200 -91.000 TRP6 269 1.020 38.358 28.877 27.615 -99.200 -91.000 TYR 281 0.840 32.155 25.622 29.820 -99.200 -91.000 HIS 283 0.900 28.036 18.723 32.850 -99.200 -91.000 PHE 289 1.000 30.232 34.712 47.719 -99.200 -91.000 PHE 309 1.000 46.598 26.975 54.074 -99.200 -91.000 TYR 315 0.840 39.937 20.481 65.231 -99.200 -91.000 TYR 322 0.840 33.492 13.351 57.121 -99.200 -91.000 TYR 323 0.840 33.631 21.767 58.623 -99.200 -91.000 TYR 330 0.840 30.815 23.022 43.928 -99.200 -91.000 TYR 345 0.840 38.905 14.516 64.579 -99.200 -91.000 PHE 365 1.000 44.972 -8.224 68.251 -99.200 -91.000 PHE 367 1.000 34.866 -12.140 71.841 -99.200 -91.000 PHE 400 1.000 31.146 17.022 44.969 -99.200 -91.000 HIS 401 0.900 25.084 17.859 49.906 -99.200 -91.000 TYR 410 0.840 27.672 -0.699 54.958 -99.200 -91.000 TYR 417 0.840 25.255 -7.530 61.804 -99.200 -91.000 TRP 424 1.040 29.293 -8.379 74.012 -99.200 -91.000 TRP6 424 1.020 29.281 -6.644 72.399 -99.200 -91.000 PHE 427 1.000 34.782 -16.747 71.758 -99.200 -91.000 TYR 439 0.840 34.503 -11.844 55.985 -99.200 -91.000 TRP 481 1.040 29.914 -10.055 52.024 -99.200 -91.000 TRP6 481 1.020 29.627 -8.174 53.421 -99.200 -91.000 PHE 497 1.000 39.492 9.269 61.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d54A1 MET 1 HA -0.01 0.00 0.16 -0.75 4.52 3.92 2d54A1 MET 1 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 2d54A1 MET 1 HB3 -0.03 -0.07 0.01 -0.04 2.03 1.91 2d54A1 MET 1 HG2 -0.01 0.04 0.02 -0.04 2.63 2.63 2d54A1 MET 1 HG3 -0.01 -0.03 -0.01 -0.04 2.56 2.47 2d54A1 MET 1 HE3 -0.01 0.01 -0.25 -0.04 2.10 1.81 2d54A1 GLU 2 H -0.06 0.09 0.05 -0.55 8.60 8.13 2d54A1 GLU 2 HA -0.02 0.23 1.05 -0.75 4.29 4.80 2d54A1 GLU 2 HB2 -0.04 -0.03 -0.04 -0.04 2.09 1.94 2d54A1 GLU 2 HB3 -0.08 -0.06 0.16 -0.04 1.99 1.97 2d54A1 GLU 2 HG2 -0.09 0.03 -0.20 -0.04 2.34 2.05 2d54A1 GLU 2 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2d54A1 LYS 3 H -0.15 0.09 0.14 -0.55 8.42 7.95 2d54A1 LYS 3 HA -0.26 0.25 1.07 -0.75 4.32 4.62 2d54A1 LYS 3 HB2 -0.40 0.04 0.15 -0.04 1.87 1.62 2d54A1 LYS 3 HB3 -1.46 0.01 -0.06 -0.04 1.79 0.24 2d54A1 LYS 3 HG2 -0.43 0.08 -0.13 -0.04 1.46 0.94 2d54A1 LYS 3 HG3 -0.28 -0.10 -0.10 -0.04 1.46 0.94 2d54A1 LYS 3 HD2 -1.11 0.03 -0.08 -0.04 1.69 0.49 2d54A1 LYS 3 HD3 -0.27 -0.05 -0.04 -0.04 1.68 1.28 2d54A1 LYS 3 HE2 -0.20 -0.09 -0.01 -0.04 2.99 2.65 2d54A1 LYS 3 HE3 -0.32 0.08 -0.15 -0.04 2.99 2.55 2d54A1 VAL 4 H -0.14 0.34 0.15 -0.55 8.24 8.04 2d54A1 VAL 4 HA 0.10 0.25 0.99 -0.75 4.13 4.72 2d54A1 VAL 4 HB -0.98 0.02 -0.00 -0.04 2.12 1.11 2d54A1 VAL 4 HG13 -0.05 0.04 -0.22 -0.04 0.97 0.71 2d54A1 VAL 4 HG23 -0.16 -0.02 -0.27 -0.04 0.95 0.46 2d54A1 PHE 5 H 0.34 0.70 0.25 -0.55 8.34 9.07 2d54A1 PHE 5 HA -0.19 0.22 0.91 -0.75 4.62 4.81 2d54A1 PHE 5 HB2 -0.43 0.00 -0.18 -0.04 3.15 2.50 2d54A1 PHE 5 HB3 -0.14 -0.07 -0.04 -0.04 3.06 2.77 2d54A1 PHE 5 HD2 -0.74 -0.01 -0.10 -0.04 7.28 6.40 2d54A1 PHE 5 HE2 -1.75 -0.03 -0.16 -0.04 7.38 5.40 2d54A1 PHE 5 HZ -0.71 -0.05 -0.09 -0.04 7.32 6.43 2d54A1 TYR 6 H -0.61 0.43 0.15 -0.55 8.29 7.71 2d54A1 TYR 6 HA -0.15 0.25 1.03 -0.75 4.56 4.94 2d54A1 TYR 6 HB2 0.28 -0.02 -0.11 -0.04 3.06 3.18 2d54A1 TYR 6 HB3 -0.01 0.09 -0.15 -0.04 2.98 2.87 2d54A1 TYR 6 HD2 0.12 0.23 -0.03 -0.04 7.15 7.43 2d54A1 TYR 6 HE2 0.61 -0.04 -0.14 -0.04 6.85 7.25 2d54A1 VAL 7 H -0.08 0.55 0.42 -0.55 8.24 8.58 2d54A1 VAL 7 HA -0.41 0.37 1.11 -0.75 4.13 4.45 2d54A1 VAL 7 HB -0.67 0.02 -0.08 -0.04 2.12 1.35 2d54A1 VAL 7 HG13 -0.19 -0.00 0.02 -0.04 0.97 0.77 2d54A1 VAL 7 HG23 -0.07 0.01 0.04 -0.04 0.95 0.88 2d54A1 THR 8 H -0.18 0.54 0.47 -0.55 8.28 8.56 2d54A1 THR 8 HA 0.09 0.23 1.13 -0.75 4.39 5.09 2d54A1 THR 8 HB 0.16 0.02 0.09 -0.04 4.32 4.56 2d54A1 THR 8 HG23 -0.22 -0.00 -0.16 -0.04 1.22 0.80 2d54A1 THR 9 H 0.06 0.36 0.32 -0.55 8.28 8.47 2d54A1 THR 9 HA 0.01 0.23 0.95 -0.75 4.39 4.83 2d54A1 THR 9 HB 0.02 -0.04 0.14 -0.04 4.32 4.39 2d54A1 THR 9 HG23 0.16 0.02 -0.06 -0.04 1.22 1.30 2d54A1 PRO 10 HA 0.02 0.09 0.48 -0.51 4.44 4.51 2d54A1 PRO 10 HB2 -0.21 -0.05 -0.11 -0.04 2.28 1.87 2d54A1 PRO 10 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2d54A1 PRO 10 HG2 0.12 -0.15 0.13 -0.04 2.03 2.09 2d54A1 PRO 10 HG3 -0.07 0.16 0.21 -0.04 2.03 2.29 2d54A1 PRO 10 HD2 0.00 -0.01 0.20 -0.04 3.68 3.83 2d54A1 PRO 10 HD3 0.03 0.35 0.29 -0.04 3.65 4.28 2d54A1 ILE 11 H -0.26 0.13 0.08 -0.55 8.25 7.65 2d54A1 ILE 11 HA -0.51 0.22 0.58 -0.75 4.18 3.72 2d54A1 ILE 11 HB -0.34 -0.12 -0.51 -0.04 1.89 0.88 2d54A1 ILE 11 HG12 -0.32 0.04 0.03 -0.04 1.49 1.20 2d54A1 ILE 11 HG13 -0.22 -0.09 -0.08 -0.04 1.21 0.78 2d54A1 ILE 11 HG23 -0.34 0.01 -0.23 -0.04 0.93 0.33 2d54A1 ILE 11 HD13 -0.33 -0.02 -0.11 -0.04 0.88 0.39 2d54A1 TYR 12 H -0.52 0.50 0.27 -0.55 8.29 7.99 2d54A1 TYR 12 HA -0.04 0.11 0.70 -0.75 4.56 4.57 2d54A1 TYR 12 HB2 -1.26 0.06 0.06 -0.04 3.06 1.88 2d54A1 TYR 12 HB3 -0.35 -0.02 0.03 -0.04 2.98 2.60 2d54A1 TYR 12 HD2 -0.01 -0.02 -0.00 -0.04 7.15 7.07 2d54A1 TYR 12 HE2 0.29 -0.02 0.01 -0.04 6.85 7.08 2d54A1 TYR 13 H 0.33 0.13 0.16 -0.55 8.29 8.35 2d54A1 TYR 13 HA 0.07 0.10 0.52 -0.75 4.56 4.49 2d54A1 TYR 13 HB2 0.15 0.04 0.17 -0.04 3.06 3.39 2d54A1 TYR 13 HB3 0.19 -0.01 0.19 -0.04 2.98 3.32 2d54A1 TYR 13 HD2 0.15 -0.02 -0.03 -0.04 7.15 7.21 2d54A1 TYR 13 HE2 0.14 0.03 -0.12 -0.04 6.85 6.86 2d54A1 VAL 14 H -0.20 0.58 0.37 -0.55 8.24 8.44 2d54A1 VAL 14 HA 0.06 0.10 0.30 -0.75 4.13 3.84 2d54A1 VAL 14 HB -0.08 -0.03 -0.14 -0.04 2.12 1.83 2d54A1 VAL 14 HG13 -0.13 0.00 -0.05 -0.04 0.97 0.75 2d54A1 VAL 14 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2d54A1 ASN 15 H -0.56 -0.02 -0.33 -0.55 8.53 7.08 2d54A1 ASN 15 HA -0.00 0.22 0.65 -0.75 4.76 4.87 2d54A1 ASN 15 HB2 0.03 -0.05 -0.02 -0.04 2.88 2.79 2d54A1 ASN 15 HB3 0.27 -0.05 -0.07 -0.04 2.79 2.90 2d54A1 ASN 15 HD21 0.25 0.04 -0.01 -0.04 7.03 7.26 2d54A1 ASN 15 HD22 0.31 -0.05 -0.06 -0.04 7.74 7.91 2d54A1 ALA 16 H 0.44 0.38 -0.28 -0.55 8.40 8.40 2d54A1 ALA 16 HA 0.28 0.04 0.54 -0.75 4.34 4.44 2d54A1 ALA 16 HB3 0.45 -0.00 0.03 -0.04 1.41 1.84 2d54A1 GLU 17 H 0.12 0.06 0.13 -0.55 8.60 8.37 2d54A1 GLU 17 HA -0.16 0.18 0.53 -0.75 4.29 4.09 2d54A1 GLU 17 HB2 -0.03 0.05 0.06 -0.04 2.09 2.13 2d54A1 GLU 17 HB3 0.01 0.03 0.11 -0.04 1.99 2.09 2d54A1 GLU 17 HG2 0.11 -0.06 0.12 -0.04 2.34 2.46 2d54A1 GLU 17 HG3 0.13 -0.02 -0.08 -0.04 2.34 2.33 2d54A1 PRO 18 HA -0.05 -0.05 0.41 -0.51 4.44 4.24 2d54A1 PRO 18 HB2 -0.06 -0.02 0.06 -0.04 2.28 2.23 2d54A1 PRO 18 HB3 -0.23 0.01 0.06 -0.04 2.02 1.81 2d54A1 PRO 18 HG2 -0.83 0.12 -0.14 -0.04 2.03 1.14 2d54A1 PRO 18 HG3 -2.04 0.05 -0.03 -0.04 2.03 -0.02 2d54A1 PRO 18 HD2 -0.39 0.06 0.18 -0.04 3.68 3.49 2d54A1 PRO 18 HD3 -0.63 0.32 0.25 -0.04 3.65 3.55 2d54A1 HIS 19 H 0.24 0.04 0.23 -0.55 8.41 8.37 2d54A1 HIS 19 HA 0.16 0.24 0.85 -0.75 4.63 5.14 2d54A1 HIS 19 HB2 0.03 -0.13 0.24 -0.04 3.26 3.35 2d54A1 HIS 19 HB3 0.09 0.21 -0.06 -0.04 3.20 3.40 2d54A1 HIS 19 HD2 0.06 0.15 0.00 -0.04 6.97 7.14 2d54A1 HIS 19 HE1 -0.43 0.04 0.01 -0.04 7.75 7.33 2d54A1 LEU 20 H 0.16 0.23 0.23 -0.55 8.37 8.44 2d54A1 LEU 20 HA 0.08 0.08 0.42 -0.75 4.35 4.18 2d54A1 LEU 20 HB2 0.03 0.19 0.25 -0.04 1.64 2.08 2d54A1 LEU 20 HB3 0.02 -0.04 0.19 -0.04 1.64 1.77 2d54A1 LEU 20 HG 0.04 0.00 -0.12 -0.04 1.64 1.52 2d54A1 LEU 20 HD13 0.06 -0.00 0.03 -0.04 0.93 0.97 2d54A1 LEU 20 HD23 0.00 0.04 -0.01 -0.04 0.89 0.87 2d54A1 GLY 21 H 0.28 0.08 -0.07 -0.55 8.43 8.17 2d54A1 GLY 21 HA2 0.16 0.12 0.42 -0.51 4.01 4.19 2d54A1 GLY 21 HA3 0.17 0.04 0.31 -0.51 4.01 4.02 2d54A1 HIS 22 H -0.12 0.03 -0.18 -0.55 8.41 7.60 2d54A1 HIS 22 HA -0.16 0.07 0.41 -0.75 4.63 4.19 2d54A1 HIS 22 HB2 0.11 0.05 0.16 -0.04 3.26 3.54 2d54A1 HIS 22 HB3 0.06 0.08 0.03 -0.04 3.20 3.32 2d54A1 HIS 22 HD2 -1.31 0.05 0.00 -0.04 6.97 5.66 2d54A1 HIS 22 HE1 -0.17 0.10 -0.11 -0.04 7.75 7.52 2d54A1 ALA 23 H 0.31 0.45 -0.08 -0.55 8.40 8.54 2d54A1 ALA 23 HA 0.42 0.03 0.32 -0.75 4.34 4.36 2d54A1 ALA 23 HB3 0.13 0.02 0.05 -0.04 1.41 1.57 2d54A1 TYR 24 H 0.27 0.59 -0.09 -0.55 8.29 8.51 2d54A1 TYR 24 HA 0.04 0.05 0.41 -0.75 4.56 4.31 2d54A1 TYR 24 HB2 0.04 -0.01 0.10 -0.04 3.06 3.15 2d54A1 TYR 24 HB3 0.07 0.02 0.17 -0.04 2.98 3.20 2d54A1 TYR 24 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2d54A1 TYR 24 HE2 -0.07 0.10 -0.03 -0.04 6.85 6.81 2d54A1 THR 25 H 0.22 0.43 -0.01 -0.55 8.28 8.37 2d54A1 THR 25 HA -0.03 0.04 0.39 -0.75 4.39 4.03 2d54A1 THR 25 HB 0.27 0.07 0.14 -0.04 4.32 4.76 2d54A1 THR 25 HG23 0.14 -0.00 -0.10 -0.04 1.22 1.22 2d54A1 THR 26 H 0.02 0.49 -0.19 -0.55 8.28 8.06 2d54A1 THR 26 HA -0.07 0.03 0.42 -0.75 4.39 4.02 2d54A1 THR 26 HB -0.50 0.08 0.08 -0.04 4.32 3.94 2d54A1 THR 26 HG23 -0.98 -0.01 -0.09 -0.04 1.22 0.10 2d54A1 VAL 27 H -0.08 0.58 -0.06 -0.55 8.24 8.13 2d54A1 VAL 27 HA -0.03 0.05 0.45 -0.75 4.13 3.84 2d54A1 VAL 27 HB -0.07 0.06 0.18 -0.04 2.12 2.25 2d54A1 VAL 27 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 2d54A1 VAL 27 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 2d54A1 VAL 28 H -0.31 0.54 -0.15 -0.55 8.24 7.78 2d54A1 VAL 28 HA -0.46 0.05 0.47 -0.75 4.13 3.43 2d54A1 VAL 28 HB -0.34 0.08 0.17 -0.04 2.12 1.99 2d54A1 VAL 28 HG13 -0.80 -0.01 -0.07 -0.04 0.97 0.04 2d54A1 VAL 28 HG23 -0.68 0.04 0.03 -0.04 0.95 0.30 2d54A1 ALA 29 H -0.21 0.52 -0.09 -0.55 8.40 8.07 2d54A1 ALA 29 HA -0.27 0.02 0.38 -0.75 4.34 3.72 2d54A1 ALA 29 HB3 -0.28 0.03 0.03 -0.04 1.41 1.15 2d54A1 ASP 30 H -0.22 0.46 -0.34 -0.55 8.40 7.74 2d54A1 ASP 30 HA -0.41 -0.02 0.40 -0.75 4.63 3.84 2d54A1 ASP 30 HB2 0.13 0.01 0.09 -0.04 2.71 2.90 2d54A1 ASP 30 HB3 0.01 0.17 0.16 -0.04 2.70 3.00 2d54A1 PHE 31 H -0.05 0.55 -0.09 -0.55 8.34 8.20 2d54A1 PHE 31 HA -0.06 0.16 0.40 -0.75 4.62 4.38 2d54A1 PHE 31 HB2 -0.20 0.06 0.11 -0.04 3.15 3.07 2d54A1 PHE 31 HB3 -0.44 0.07 0.19 -0.04 3.06 2.84 2d54A1 PHE 31 HD2 -0.13 0.08 -0.33 -0.04 7.28 6.85 2d54A1 PHE 31 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.18 2d54A1 PHE 31 HZ -0.07 0.03 -0.06 -0.04 7.32 7.18 2d54A1 LEU 32 H -0.10 0.60 -0.11 -0.55 8.37 8.20 2d54A1 LEU 32 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 2d54A1 LEU 32 HB2 -0.06 0.10 0.15 -0.04 1.64 1.79 2d54A1 LEU 32 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 2d54A1 LEU 32 HG 0.04 0.01 0.04 -0.04 1.64 1.69 2d54A1 LEU 32 HD13 0.27 -0.02 -0.05 -0.04 0.93 1.09 2d54A1 LEU 32 HD23 0.32 0.01 -0.02 -0.04 0.89 1.16 2d54A1 ALA 33 H -0.23 0.59 -0.15 -0.55 8.40 8.07 2d54A1 ALA 33 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 2d54A1 ALA 33 HB3 -0.16 0.01 0.06 -0.04 1.41 1.27 2d54A1 ARG 34 H -0.12 0.81 -0.01 -0.55 8.46 8.59 2d54A1 ARG 34 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 2d54A1 ARG 34 HB2 -0.13 0.22 0.25 -0.04 1.90 2.20 2d54A1 ARG 34 HB3 -0.10 -0.09 -0.01 -0.04 1.80 1.56 2d54A1 ARG 34 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.60 2d54A1 ARG 34 HG3 0.00 -0.02 0.10 -0.04 1.67 1.71 2d54A1 ARG 34 HD2 0.03 0.06 0.01 -0.04 3.22 3.28 2d54A1 ARG 34 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 2d54A1 TRP 35 H -0.18 0.71 -0.17 -0.55 7.97 7.77 2d54A1 TRP 35 HA -0.36 0.00 0.43 -0.75 4.62 3.94 2d54A1 TRP 35 HB2 -0.84 0.01 0.07 -0.04 3.23 2.44 2d54A1 TRP 35 HB3 -0.51 0.12 0.15 -0.04 3.23 2.94 2d54A1 TRP 35 HD1 -1.22 0.04 -0.25 -0.04 7.22 5.75 2d54A1 TRP 35 HE1 -0.34 -0.01 -0.07 -0.04 10.20 9.74 2d54A1 TRP 35 HE3 -0.31 0.04 -0.00 -0.04 7.59 7.27 2d54A1 TRP 35 HZ2 -0.08 0.01 -0.10 -0.04 7.44 7.22 2d54A1 TRP 35 HZ3 0.02 0.14 0.05 -0.04 7.13 7.30 2d54A1 TRP 35 HH2 -0.02 -0.04 -0.04 -0.04 7.19 7.06 2d54A1 HIS 36 H -0.14 0.67 -0.05 -0.55 8.41 8.34 2d54A1 HIS 36 HA -0.40 0.00 0.41 -0.75 4.63 3.88 2d54A1 HIS 36 HB2 -0.68 0.10 0.07 -0.04 3.26 2.72 2d54A1 HIS 36 HB3 -0.65 -0.06 -0.09 -0.04 3.20 2.36 2d54A1 HIS 36 HD2 -2.00 -0.01 -0.07 -0.04 6.97 4.85 2d54A1 HIS 36 HE1 -0.63 -0.03 -0.07 -0.04 7.75 6.98 2d54A1 ARG 37 H -0.08 0.60 -0.24 -0.55 8.46 8.19 2d54A1 ARG 37 HA 0.04 0.18 0.46 -0.75 4.34 4.26 2d54A1 ARG 37 HB2 -0.05 0.12 0.18 -0.04 1.90 2.10 2d54A1 ARG 37 HB3 -0.02 -0.07 -0.00 -0.04 1.80 1.67 2d54A1 ARG 37 HG2 0.06 -0.04 0.06 -0.04 1.67 1.71 2d54A1 ARG 37 HG3 0.05 0.05 0.02 -0.04 1.67 1.75 2d54A1 ARG 37 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2d54A1 ARG 37 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 2d54A1 LEU 38 H -0.22 0.56 -0.17 -0.55 8.37 7.98 2d54A1 LEU 38 HA -0.17 0.04 0.51 -0.75 4.35 3.98 2d54A1 LEU 38 HB2 -0.32 0.30 0.24 -0.04 1.64 1.82 2d54A1 LEU 38 HB3 -0.57 0.01 0.05 -0.04 1.64 1.10 2d54A1 LEU 38 HG -0.24 -0.26 -0.03 -0.04 1.64 1.07 2d54A1 LEU 38 HD13 -0.12 0.01 0.00 -0.04 0.93 0.78 2d54A1 LEU 38 HD23 -0.26 0.01 -0.04 -0.04 0.89 0.55 2d54A1 ASP 39 H -0.35 0.42 -0.34 -0.55 8.40 7.58 2d54A1 ASP 39 HA -0.24 -0.06 0.63 -0.75 4.63 4.20 2d54A1 ASP 39 HB2 -0.68 0.05 0.06 -0.04 2.71 2.10 2d54A1 ASP 39 HB3 -0.10 0.04 0.08 -0.04 2.70 2.68 2d54A1 GLY 40 H -0.06 0.40 -0.66 -0.55 8.43 7.57 2d54A1 GLY 40 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 2d54A1 GLY 40 HA3 -0.05 -0.01 0.43 -0.51 4.01 3.87 2d54A1 TYR 41 H 0.28 0.55 -0.13 -0.55 8.29 8.43 2d54A1 TYR 41 HA 0.01 0.12 0.51 -0.75 4.56 4.46 2d54A1 TYR 41 HB2 0.07 0.01 -0.25 -0.04 3.06 2.84 2d54A1 TYR 41 HB3 0.11 -0.00 -0.41 -0.04 2.98 2.63 2d54A1 TYR 41 HD2 0.01 0.02 -0.43 -0.04 7.15 6.71 2d54A1 TYR 41 HE2 0.05 0.03 -0.05 -0.04 6.85 6.84 2d54A1 ARG 42 H 0.10 0.76 0.35 -0.55 8.46 9.12 2d54A1 ARG 42 HA 0.16 0.01 0.58 -0.75 4.34 4.33 2d54A1 ARG 42 HB2 0.05 0.02 0.18 -0.04 1.90 2.10 2d54A1 ARG 42 HB3 0.07 0.01 0.27 -0.04 1.80 2.11 2d54A1 ARG 42 HG2 0.33 -0.01 -0.17 -0.04 1.67 1.79 2d54A1 ARG 42 HG3 0.15 -0.03 0.04 -0.04 1.67 1.78 2d54A1 ARG 42 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 2d54A1 ARG 42 HD3 -0.18 0.03 -0.05 -0.04 3.22 2.98 2d54A1 THR 43 H 0.23 0.16 0.18 -0.55 8.28 8.30 2d54A1 THR 43 HA 0.36 0.39 1.16 -0.75 4.39 5.55 2d54A1 THR 43 HB 0.15 -0.03 0.02 -0.04 4.32 4.41 2d54A1 THR 43 HG23 0.23 -0.01 -0.19 -0.04 1.22 1.21 2d54A1 PHE 44 H 0.13 0.68 0.35 -0.55 8.34 8.96 2d54A1 PHE 44 HA -0.15 0.10 0.86 -0.75 4.62 4.67 2d54A1 PHE 44 HB2 -2.19 0.04 -0.10 -0.04 3.15 0.85 2d54A1 PHE 44 HB3 -0.81 -0.01 0.12 -0.04 3.06 2.32 2d54A1 PHE 44 HD2 -0.15 0.04 -0.11 -0.04 7.28 7.02 2d54A1 PHE 44 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.22 2d54A1 PHE 44 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.17 2d54A1 PHE 45 H -0.32 0.14 0.17 -0.55 8.34 7.78 2d54A1 PHE 45 HA -0.06 0.36 1.01 -0.75 4.62 5.18 2d54A1 PHE 45 HB2 -0.02 0.06 -0.01 -0.04 3.15 3.13 2d54A1 PHE 45 HB3 -0.10 -0.06 0.23 -0.04 3.06 3.09 2d54A1 PHE 45 HD2 -0.04 0.22 -0.11 -0.04 7.28 7.32 2d54A1 PHE 45 HE2 -0.07 -0.03 -0.21 -0.04 7.38 7.03 2d54A1 PHE 45 HZ -0.17 0.02 -0.11 -0.04 7.32 7.02 2d54A1 LEU 46 H 0.28 0.70 0.40 -0.55 8.37 9.22 2d54A1 LEU 46 HA -0.18 0.17 1.08 -0.75 4.35 4.67 2d54A1 LEU 46 HB2 0.46 0.01 -0.06 -0.04 1.64 2.01 2d54A1 LEU 46 HB3 0.31 0.04 0.12 -0.04 1.64 2.07 2d54A1 LEU 46 HG 0.04 -0.01 -0.25 -0.04 1.64 1.39 2d54A1 LEU 46 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 2d54A1 LEU 46 HD23 0.37 -0.00 -0.17 -0.04 0.89 1.04 2d54A1 THR 47 H -0.29 0.53 0.40 -0.55 8.28 8.37 2d54A1 THR 47 HA -0.23 0.14 0.56 -0.75 4.39 4.11 2d54A1 THR 47 HB -0.46 0.08 -0.15 -0.04 4.32 3.74 2d54A1 THR 47 HG23 -0.63 0.03 -0.11 -0.04 1.22 0.46 2d54A1 GLY 48 H -0.48 0.31 0.22 -0.55 8.43 7.93 2d54A1 GLY 48 HA2 -1.74 0.01 0.32 -0.51 4.01 2.09 2d54A1 GLY 48 HA3 -0.61 0.23 0.64 -0.51 4.01 3.76 2d54A1 THR 49 H -0.39 0.56 0.37 -0.55 8.28 8.27 2d54A1 THR 49 HA -0.33 0.18 1.00 -0.75 4.39 4.49 2d54A1 THR 49 HB -0.10 0.00 -0.03 -0.04 4.32 4.15 2d54A1 THR 49 HG23 -0.11 0.02 -0.12 -0.04 1.22 0.96 2d54A1 ASP 50 H -0.16 0.63 -0.10 -0.55 8.40 8.22 2d54A1 ASP 50 HA -0.19 0.03 0.59 -0.75 4.63 4.30 2d54A1 ASP 50 HB2 -0.10 0.15 -0.11 -0.04 2.71 2.61 2d54A1 ASP 50 HB3 -0.00 -0.07 -0.06 -0.04 2.70 2.53 2d54A1 GLU 51 H -0.24 0.10 0.15 -0.55 8.60 8.07 2d54A1 GLU 51 HA -0.01 0.22 1.04 -0.75 4.29 4.78 2d54A1 GLU 51 HB2 -0.11 -0.01 -0.06 -0.04 2.09 1.87 2d54A1 GLU 51 HB3 0.11 0.05 0.08 -0.04 1.99 2.19 2d54A1 GLU 51 HG2 -0.06 0.04 -0.41 -0.04 2.34 1.86 2d54A1 GLU 51 HG3 -0.15 -0.04 -0.05 -0.04 2.34 2.06 2d54A1 HIS 52 H -0.02 -0.00 -0.05 -0.55 8.41 7.80 2d54A1 HIS 52 HA -0.04 0.25 0.73 -0.75 4.63 4.81 2d54A1 HIS 52 HB2 -0.08 -0.04 0.03 -0.04 3.26 3.14 2d54A1 HIS 52 HB3 -0.15 0.06 0.10 -0.04 3.20 3.16 2d54A1 HIS 52 HD2 -1.47 0.08 -0.21 -0.04 6.97 5.32 2d54A1 HIS 52 HE1 -0.18 0.21 -0.03 -0.04 7.75 7.71 2d54A1 GLY 53 H 0.23 0.45 0.10 -0.55 8.43 8.66 2d54A1 GLY 53 HA2 0.17 0.06 0.42 -0.51 4.01 4.16 2d54A1 GLY 53 HA3 0.24 0.12 0.84 -0.51 4.01 4.71 2d54A1 GLU 54 H 0.14 0.20 0.21 -0.55 8.60 8.60 2d54A1 GLU 54 HA 0.19 0.09 0.58 -0.75 4.29 4.39 2d54A1 GLU 54 HB2 0.09 0.13 0.20 -0.04 2.09 2.47 2d54A1 GLU 54 HB3 0.07 0.02 0.23 -0.04 1.99 2.26 2d54A1 GLU 54 HG2 0.09 -0.04 -0.20 -0.04 2.34 2.15 2d54A1 GLU 54 HG3 0.05 0.29 0.07 -0.04 2.34 2.71 2d54A1 THR 55 H 0.19 0.05 -0.08 -0.55 8.28 7.90 2d54A1 THR 55 HA 0.13 0.16 0.39 -0.75 4.39 4.32 2d54A1 THR 55 HB 0.23 0.06 0.01 -0.04 4.32 4.58 2d54A1 THR 55 HG23 0.14 0.01 0.05 -0.04 1.22 1.38 2d54A1 VAL 56 H 0.24 0.14 -0.30 -0.55 8.24 7.77 2d54A1 VAL 56 HA 0.14 0.07 0.36 -0.75 4.13 3.95 2d54A1 VAL 56 HB 0.25 0.13 -0.13 -0.04 2.12 2.32 2d54A1 VAL 56 HG13 0.21 0.01 -0.12 -0.04 0.97 1.03 2d54A1 VAL 56 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.77 2d54A1 TYR 57 H 0.17 0.28 -0.27 -0.55 8.29 7.91 2d54A1 TYR 57 HA -0.48 -0.00 0.38 -0.75 4.56 3.70 2d54A1 TYR 57 HB2 -0.07 0.03 0.15 -0.04 3.06 3.13 2d54A1 TYR 57 HB3 -0.03 0.13 0.20 -0.04 2.98 3.23 2d54A1 TYR 57 HD2 -0.34 0.01 -0.04 -0.04 7.15 6.73 2d54A1 TYR 57 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.73 2d54A1 ARG 58 H 0.09 0.74 -0.10 -0.55 8.46 8.63 2d54A1 ARG 58 HA -0.09 0.02 0.41 -0.75 4.34 3.92 2d54A1 ARG 58 HB2 0.03 0.12 0.20 -0.04 1.90 2.21 2d54A1 ARG 58 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.71 2d54A1 ARG 58 HG2 0.11 0.11 0.12 -0.04 1.67 1.96 2d54A1 ARG 58 HG3 0.07 -0.05 0.01 -0.04 1.67 1.66 2d54A1 ARG 58 HD2 0.03 -0.03 0.03 -0.04 3.22 3.22 2d54A1 ARG 58 HD3 0.06 -0.04 0.04 -0.04 3.22 3.24 2d54A1 ALA 59 H -0.09 0.49 -0.19 -0.55 8.40 8.06 2d54A1 ALA 59 HA -0.16 -0.01 0.39 -0.75 4.34 3.81 2d54A1 ALA 59 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 2d54A1 ALA 60 H -0.65 0.54 -0.22 -0.55 8.40 7.53 2d54A1 ALA 60 HA -1.41 -0.03 0.35 -0.75 4.34 2.49 2d54A1 ALA 60 HB3 -0.61 0.06 0.03 -0.04 1.41 0.85 2d54A1 GLN 61 H -0.49 0.52 -0.01 -0.55 8.47 7.95 2d54A1 GLN 61 HA -0.29 0.01 0.40 -0.75 4.36 3.73 2d54A1 GLN 61 HB2 -0.22 0.09 0.14 -0.04 2.15 2.11 2d54A1 GLN 61 HB3 -0.19 -0.04 0.04 -0.04 2.02 1.79 2d54A1 GLN 61 HG2 -0.52 -0.06 0.04 -0.04 2.40 1.82 2d54A1 GLN 61 HG3 -0.72 0.27 0.09 -0.04 2.39 1.99 2d54A1 GLN 61 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 2d54A1 GLN 61 HE22 -0.12 -0.02 -0.00 -0.04 7.69 7.51 2d54A1 ALA 62 H -0.24 0.73 -0.09 -0.55 8.40 8.26 2d54A1 ALA 62 HA -0.10 -0.01 0.41 -0.75 4.34 3.89 2d54A1 ALA 62 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 2d54A1 ALA 63 H -0.25 0.63 -0.04 -0.55 8.40 8.19 2d54A1 ALA 63 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 2d54A1 ALA 63 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.34 2d54A1 GLY 64 H -0.17 0.21 -1.15 -0.55 8.43 6.77 2d54A1 GLY 64 HA2 -0.11 0.06 0.32 -0.51 4.01 3.76 2d54A1 GLY 64 HA3 -0.07 -0.02 0.47 -0.51 4.01 3.88 2d54A1 GLU 65 H -0.20 0.80 0.04 -0.55 8.60 8.70 2d54A1 GLU 65 HA -0.06 0.14 0.87 -0.75 4.29 4.48 2d54A1 GLU 65 HB2 -0.02 -0.04 -0.11 -0.04 2.09 1.87 2d54A1 GLU 65 HB3 0.02 -0.09 -0.05 -0.04 1.99 1.83 2d54A1 GLU 65 HG2 -0.00 0.05 -0.22 -0.04 2.34 2.13 2d54A1 GLU 65 HG3 -0.03 0.12 -0.71 -0.04 2.34 1.68 2d54A1 ASP 66 H -0.05 0.13 0.09 -0.55 8.40 8.03 2d54A1 ASP 66 HA -0.12 0.16 0.44 -0.75 4.63 4.35 2d54A1 ASP 66 HB2 -0.03 0.11 0.12 -0.04 2.71 2.87 2d54A1 ASP 66 HB3 -0.02 -0.04 0.16 -0.04 2.70 2.76 2d54A1 PRO 67 HA -0.33 0.10 0.39 -0.51 4.44 4.09 2d54A1 PRO 67 HB2 -1.84 0.02 -0.01 -0.04 2.28 0.41 2d54A1 PRO 67 HB3 -0.82 0.08 0.14 -0.04 2.02 1.37 2d54A1 PRO 67 HG2 -0.20 -0.09 0.12 -0.04 2.03 1.82 2d54A1 PRO 67 HG3 -0.09 0.12 0.09 -0.04 2.03 2.10 2d54A1 PRO 67 HD2 -0.14 0.07 0.24 -0.04 3.68 3.81 2d54A1 PRO 67 HD3 -0.39 0.25 0.21 -0.04 3.65 3.68 2d54A1 LYS 68 H -0.04 0.16 -0.13 -0.55 8.42 7.86 2d54A1 LYS 68 HA 0.32 0.07 0.42 -0.75 4.32 4.38 2d54A1 LYS 68 HB2 0.36 0.04 0.09 -0.04 1.87 2.32 2d54A1 LYS 68 HB3 0.13 -0.01 0.06 -0.04 1.79 1.93 2d54A1 LYS 68 HG2 0.16 0.05 -0.02 -0.04 1.46 1.60 2d54A1 LYS 68 HG3 0.12 0.01 -0.18 -0.04 1.46 1.38 2d54A1 LYS 68 HD2 0.25 -0.07 0.05 -0.04 1.69 1.88 2d54A1 LYS 68 HD3 0.40 0.02 0.01 -0.04 1.68 2.07 2d54A1 LYS 68 HE2 0.10 -0.06 -0.07 -0.04 2.99 2.92 2d54A1 LYS 68 HE3 0.11 0.07 -0.03 -0.04 2.99 3.09 2d54A1 ALA 69 H 0.03 0.10 -0.18 -0.55 8.40 7.81 2d54A1 ALA 69 HA 0.03 0.05 0.37 -0.75 4.34 4.03 2d54A1 ALA 69 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 2d54A1 PHE 70 H 0.10 0.44 -0.43 -0.55 8.34 7.90 2d54A1 PHE 70 HA -0.07 0.05 0.38 -0.75 4.62 4.23 2d54A1 PHE 70 HB2 -0.14 0.06 -0.14 -0.04 3.15 2.89 2d54A1 PHE 70 HB3 -0.18 0.14 0.10 -0.04 3.06 3.08 2d54A1 PHE 70 HD2 -0.11 0.02 -0.09 -0.04 7.28 7.05 2d54A1 PHE 70 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.18 2d54A1 PHE 70 HZ -0.03 0.00 -0.09 -0.04 7.32 7.17 2d54A1 VAL 71 H 0.07 0.58 -0.00 -0.55 8.24 8.34 2d54A1 VAL 71 HA -0.24 0.02 0.41 -0.75 4.13 3.57 2d54A1 VAL 71 HB 0.07 -0.10 0.01 -0.04 2.12 2.06 2d54A1 VAL 71 HG13 0.23 0.04 0.02 -0.04 0.97 1.22 2d54A1 VAL 71 HG23 0.25 0.07 0.10 -0.04 0.95 1.33 2d54A1 ASP 72 H -0.00 0.51 -0.26 -0.55 8.40 8.10 2d54A1 ASP 72 HA -0.02 -0.02 0.39 -0.75 4.63 4.23 2d54A1 ASP 72 HB2 -0.01 0.13 0.13 -0.04 2.71 2.92 2d54A1 ASP 72 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.62 2d54A1 ARG 73 H -0.12 0.40 -0.30 -0.55 8.46 7.89 2d54A1 ARG 73 HA -0.10 0.06 0.50 -0.75 4.34 4.04 2d54A1 ARG 73 HB2 -0.08 0.07 0.13 -0.04 1.90 1.98 2d54A1 ARG 73 HB3 -0.19 0.08 0.18 -0.04 1.80 1.83 2d54A1 ARG 73 HG2 -0.12 -0.03 -0.16 -0.04 1.67 1.32 2d54A1 ARG 73 HG3 -0.08 -0.03 0.03 -0.04 1.67 1.55 2d54A1 ARG 73 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2d54A1 ARG 73 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.15 2d54A1 VAL 74 H -0.38 0.60 0.08 -0.55 8.24 7.99 2d54A1 VAL 74 HA -0.21 0.04 0.42 -0.75 4.13 3.63 2d54A1 VAL 74 HB -0.23 0.08 0.10 -0.04 2.12 2.03 2d54A1 VAL 74 HG13 -0.60 0.01 0.03 -0.04 0.97 0.37 2d54A1 VAL 74 HG23 -0.47 0.04 -0.08 -0.04 0.95 0.40 2d54A1 SER 75 H -0.12 0.49 -0.37 -0.55 8.46 7.92 2d54A1 SER 75 HA 0.12 0.05 0.49 -0.75 4.49 4.39 2d54A1 SER 75 HB2 0.11 -0.12 0.05 -0.04 3.95 3.95 2d54A1 SER 75 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 2d54A1 GLY 76 H -0.12 0.46 -0.45 -0.55 8.43 7.78 2d54A1 GLY 76 HA2 -0.18 -0.03 0.35 -0.51 4.01 3.65 2d54A1 GLY 76 HA3 -0.14 0.17 0.31 -0.51 4.01 3.85 2d54A1 ARG 77 H -0.17 0.49 -0.46 -0.55 8.46 7.76 2d54A1 ARG 77 HA -0.28 0.04 0.47 -0.75 4.34 3.81 2d54A1 ARG 77 HB2 -0.37 0.23 0.15 -0.04 1.90 1.87 2d54A1 ARG 77 HB3 -0.46 -0.07 0.05 -0.04 1.80 1.27 2d54A1 ARG 77 HG2 -0.23 -0.06 0.04 -0.04 1.67 1.38 2d54A1 ARG 77 HG3 -0.20 0.00 0.06 -0.04 1.67 1.49 2d54A1 ARG 77 HD2 -0.19 0.18 0.06 -0.04 3.22 3.23 2d54A1 ARG 77 HD3 -0.22 -0.07 0.01 -0.04 3.22 2.90 2d54A1 PHE 78 H -0.11 0.38 -0.09 -0.55 8.34 7.97 2d54A1 PHE 78 HA -0.75 0.02 0.54 -0.75 4.62 3.68 2d54A1 PHE 78 HB2 0.01 0.17 0.15 -0.04 3.15 3.43 2d54A1 PHE 78 HB3 -0.19 -0.03 -0.01 -0.04 3.06 2.79 2d54A1 PHE 78 HD2 -0.32 0.02 0.05 -0.04 7.28 6.99 2d54A1 PHE 78 HE2 -0.54 0.01 -0.06 -0.04 7.38 6.75 2d54A1 PHE 78 HZ -0.40 -0.07 -0.18 -0.04 7.32 6.63 2d54A1 LYS 79 H -0.20 0.38 -0.13 -0.55 8.42 7.92 2d54A1 LYS 79 HA -0.08 0.05 0.39 -0.75 4.32 3.92 2d54A1 LYS 79 HB2 -0.24 0.07 0.11 -0.04 1.87 1.76 2d54A1 LYS 79 HB3 -0.17 0.02 -0.01 -0.04 1.79 1.58 2d54A1 LYS 79 HG2 -1.28 -0.02 -0.03 -0.04 1.46 0.08 2d54A1 LYS 79 HG3 -0.89 0.08 -0.04 -0.04 1.46 0.57 2d54A1 LYS 79 HD2 -0.34 0.02 -0.06 -0.04 1.69 1.27 2d54A1 LYS 79 HD3 -0.33 0.02 -0.03 -0.04 1.68 1.30 2d54A1 LYS 79 HE2 -1.11 -0.01 -0.05 -0.04 2.99 1.79 2d54A1 LYS 79 HE3 -0.86 -0.03 -0.09 -0.04 2.99 1.97 2d54A1 ARG 80 H -0.20 0.58 -0.21 -0.55 8.46 8.08 2d54A1 ARG 80 HA -0.05 0.05 0.49 -0.75 4.34 4.08 2d54A1 ARG 80 HB2 -0.21 0.09 0.16 -0.04 1.90 1.89 2d54A1 ARG 80 HB3 -0.13 -0.06 0.03 -0.04 1.80 1.60 2d54A1 ARG 80 HG2 -0.09 -0.05 0.03 -0.04 1.67 1.52 2d54A1 ARG 80 HG3 -0.14 0.26 0.11 -0.04 1.67 1.86 2d54A1 ARG 80 HD2 -0.13 -0.04 -0.00 -0.04 3.22 3.01 2d54A1 ARG 80 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 2d54A1 ALA 81 H -0.35 0.45 -0.24 -0.55 8.40 7.71 2d54A1 ALA 81 HA 0.04 -0.01 0.43 -0.75 4.34 4.05 2d54A1 ALA 81 HB3 -0.46 0.03 0.13 -0.04 1.41 1.07 2d54A1 TRP 82 H -0.12 0.60 -0.16 -0.55 7.97 7.74 2d54A1 TRP 82 HA 0.23 0.00 0.39 -0.75 4.62 4.49 2d54A1 TRP 82 HB2 0.34 0.12 0.08 -0.04 3.23 3.73 2d54A1 TRP 82 HB3 0.38 -0.00 0.02 -0.04 3.23 3.58 2d54A1 TRP 82 HD1 0.22 -0.02 -0.10 -0.04 7.22 7.27 2d54A1 TRP 82 HE1 0.17 -0.07 -0.04 -0.04 10.20 10.22 2d54A1 TRP 82 HE3 0.25 0.05 -0.44 -0.04 7.59 7.40 2d54A1 TRP 82 HZ2 0.43 -0.03 -0.01 -0.04 7.44 7.79 2d54A1 TRP 82 HZ3 0.22 -0.05 -0.15 -0.04 7.13 7.10 2d54A1 TRP 82 HH2 0.20 -0.17 -0.29 -0.04 7.19 6.89 2d54A1 ASP 83 H 0.23 0.38 -0.31 -0.55 8.40 8.16 2d54A1 ASP 83 HA 0.16 0.07 0.48 -0.75 4.63 4.59 2d54A1 ASP 83 HB2 0.07 0.07 0.22 -0.04 2.71 3.03 2d54A1 ASP 83 HB3 0.07 -0.04 -0.00 -0.04 2.70 2.69 2d54A1 LEU 84 H 0.16 0.61 -0.09 -0.55 8.37 8.51 2d54A1 LEU 84 HA 0.13 0.01 0.40 -0.75 4.35 4.14 2d54A1 LEU 84 HB2 0.20 0.17 0.24 -0.04 1.64 2.21 2d54A1 LEU 84 HB3 0.30 -0.06 -0.04 -0.04 1.64 1.80 2d54A1 LEU 84 HG 0.16 -0.06 0.01 -0.04 1.64 1.71 2d54A1 LEU 84 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 2d54A1 LEU 84 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 2d54A1 LEU 85 H 0.34 0.45 -0.25 -0.55 8.37 8.37 2d54A1 LEU 85 HA 0.20 0.02 0.54 -0.75 4.35 4.36 2d54A1 LEU 85 HB2 0.43 0.04 0.05 -0.04 1.64 2.12 2d54A1 LEU 85 HB3 0.22 -0.00 0.07 -0.04 1.64 1.89 2d54A1 LEU 85 HG 0.35 -0.08 -0.04 -0.04 1.64 1.83 2d54A1 LEU 85 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.95 2d54A1 LEU 85 HD23 0.35 0.09 -0.07 -0.04 0.89 1.22 2d54A1 GLY 86 H 0.19 0.36 -0.61 -0.55 8.43 7.82 2d54A1 GLY 86 HA2 0.11 0.05 0.27 -0.51 4.01 3.92 2d54A1 GLY 86 HA3 0.11 -0.03 0.37 -0.51 4.01 3.95 2d54A1 ILE 87 H 0.23 0.60 -0.01 -0.55 8.25 8.51 2d54A1 ILE 87 HA 0.16 0.11 0.57 -0.75 4.18 4.26 2d54A1 ILE 87 HB 0.33 -0.06 0.09 -0.04 1.89 2.21 2d54A1 ILE 87 HG12 0.07 0.06 -0.18 -0.04 1.49 1.40 2d54A1 ILE 87 HG13 0.20 0.03 -0.29 -0.04 1.21 1.12 2d54A1 ILE 87 HG23 0.13 -0.03 -0.21 -0.04 0.93 0.78 2d54A1 ILE 87 HD13 0.00 -0.06 -0.05 -0.04 0.88 0.73 2d54A1 ALA 88 H 0.14 0.22 0.08 -0.55 8.40 8.30 2d54A1 ALA 88 HA -0.15 0.16 0.73 -0.75 4.34 4.33 2d54A1 ALA 88 HB3 0.02 0.01 0.08 -0.04 1.41 1.49 2d54A1 TYR 89 H -0.56 0.23 -0.16 -0.55 8.29 7.25 2d54A1 TYR 89 HA -0.50 0.11 0.59 -0.75 4.56 4.00 2d54A1 TYR 89 HB2 -0.67 0.10 0.01 -0.04 3.06 2.46 2d54A1 TYR 89 HB3 -1.05 -0.04 -0.13 -0.04 2.98 1.72 2d54A1 TYR 89 HD2 -0.09 -0.03 -0.42 -0.04 7.15 6.57 2d54A1 TYR 89 HE2 0.23 -0.03 -0.14 -0.04 6.85 6.86 2d54A1 ASP 90 H -0.27 0.53 0.38 -0.55 8.40 8.49 2d54A1 ASP 90 HA -0.10 0.17 0.72 -0.75 4.63 4.67 2d54A1 ASP 90 HB2 -1.05 -0.04 0.17 -0.04 2.71 1.75 2d54A1 ASP 90 HB3 -0.32 0.01 0.11 -0.04 2.70 2.45 2d54A1 ASP 91 H -0.17 0.36 0.23 -0.55 8.40 8.26 2d54A1 ASP 91 HA 0.15 0.14 0.66 -0.75 4.63 4.82 2d54A1 ASP 91 HB2 0.18 0.09 -0.24 -0.04 2.71 2.70 2d54A1 ASP 91 HB3 0.09 -0.06 -0.02 -0.04 2.70 2.68 2d54A1 PHE 92 H 0.18 0.24 0.04 -0.55 8.34 8.25 2d54A1 PHE 92 HA -0.30 0.26 0.75 -0.75 4.62 4.57 2d54A1 PHE 92 HB2 -0.49 0.06 -0.10 -0.04 3.15 2.58 2d54A1 PHE 92 HB3 -0.06 -0.02 0.14 -0.04 3.06 3.09 2d54A1 PHE 92 HD2 -0.28 0.00 -0.23 -0.04 7.28 6.73 2d54A1 PHE 92 HE2 0.03 -0.03 -0.19 -0.04 7.38 7.16 2d54A1 PHE 92 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 2d54A1 ILE 93 H -0.27 0.67 0.30 -0.55 8.25 8.40 2d54A1 ILE 93 HA 0.00 0.10 0.78 -0.75 4.18 4.31 2d54A1 ILE 93 HB -0.01 0.06 0.01 -0.04 1.89 1.90 2d54A1 ILE 93 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.38 2d54A1 ILE 93 HG13 -0.04 0.02 -0.11 -0.04 1.21 1.04 2d54A1 ILE 93 HG23 -0.20 0.05 -0.09 -0.04 0.93 0.64 2d54A1 ILE 93 HD13 -0.31 -0.03 -0.53 -0.04 0.88 -0.03 2d54A1 ARG 94 H -0.03 0.23 0.25 -0.55 8.46 8.35 2d54A1 ARG 94 HA -0.13 0.22 0.98 -0.75 4.34 4.66 2d54A1 ARG 94 HB2 0.01 -0.04 0.17 -0.04 1.90 2.00 2d54A1 ARG 94 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.78 2d54A1 ARG 94 HG2 0.28 0.02 -0.09 -0.04 1.67 1.84 2d54A1 ARG 94 HG3 0.25 0.11 -0.18 -0.04 1.67 1.82 2d54A1 ARG 94 HD2 0.07 0.08 -0.04 -0.04 3.22 3.28 2d54A1 ARG 94 HD3 0.06 -0.00 -0.00 -0.04 3.22 3.23 2d54A1 THR 95 H -0.29 0.44 0.25 -0.55 8.28 8.14 2d54A1 THR 95 HA -0.56 0.13 0.32 -0.75 4.39 3.52 2d54A1 THR 95 HB -0.35 0.06 0.09 -0.04 4.32 4.08 2d54A1 THR 95 HG23 -0.55 0.07 0.02 -0.04 1.22 0.73 2d54A1 THR 96 H -0.16 0.03 -0.59 -0.55 8.28 7.00 2d54A1 THR 96 HA -0.13 0.17 0.63 -0.75 4.39 4.30 2d54A1 THR 96 HB 0.03 0.03 0.02 -0.04 4.32 4.36 2d54A1 THR 96 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.03 2d54A1 GLU 97 H -0.04 0.41 -0.06 -0.55 8.60 8.36 2d54A1 GLU 97 HA 0.02 0.06 0.41 -0.75 4.29 4.03 2d54A1 GLU 97 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 2d54A1 GLU 97 HB3 0.03 -0.13 0.05 -0.04 1.99 1.91 2d54A1 GLU 97 HG2 0.03 0.03 0.11 -0.04 2.34 2.48 2d54A1 GLU 97 HG3 0.01 -0.03 0.17 -0.04 2.34 2.45 2d54A1 GLU 98 H 0.02 0.17 0.20 -0.55 8.60 8.44 2d54A1 GLU 98 HA -0.00 0.16 0.45 -0.75 4.29 4.14 2d54A1 GLU 98 HB2 0.00 0.06 0.16 -0.04 2.09 2.28 2d54A1 GLU 98 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 2d54A1 GLU 98 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 2d54A1 GLU 98 HG3 -0.01 -0.03 -0.17 -0.04 2.34 2.09 2d54A1 ARG 99 H 0.02 0.11 -0.06 -0.55 8.46 7.99 2d54A1 ARG 99 HA 0.00 0.09 0.37 -0.75 4.34 4.05 2d54A1 ARG 99 HB2 0.03 0.08 0.07 -0.04 1.90 2.04 2d54A1 ARG 99 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 2d54A1 ARG 99 HG2 0.04 -0.11 0.01 -0.04 1.67 1.57 2d54A1 ARG 99 HG3 0.07 0.01 -0.22 -0.04 1.67 1.48 2d54A1 ARG 99 HD2 0.06 0.21 -0.02 -0.04 3.22 3.43 2d54A1 ARG 99 HD3 0.05 0.01 -0.00 -0.04 3.22 3.23 2d54A1 HIS 100 H 0.09 0.14 -0.55 -0.55 8.41 7.54 2d54A1 HIS 100 HA -0.04 0.06 0.42 -0.75 4.63 4.31 2d54A1 HIS 100 HB2 -0.06 -0.05 -0.04 -0.04 3.26 3.07 2d54A1 HIS 100 HB3 -0.06 0.23 -0.05 -0.04 3.20 3.28 2d54A1 HIS 100 HD2 -0.06 0.21 -0.05 -0.04 6.97 7.03 2d54A1 HIS 100 HE1 -0.20 0.02 -0.19 -0.04 7.75 7.33 2d54A1 LYS 101 H 0.00 0.38 -0.15 -0.55 8.42 8.09 2d54A1 LYS 101 HA -0.16 0.01 0.42 -0.75 4.32 3.84 2d54A1 LYS 101 HB2 -0.05 0.03 0.08 -0.04 1.87 1.89 2d54A1 LYS 101 HB3 -0.05 0.13 0.19 -0.04 1.79 2.01 2d54A1 LYS 101 HG2 -0.10 -0.00 -0.33 -0.04 1.46 0.98 2d54A1 LYS 101 HG3 -0.13 -0.04 0.04 -0.04 1.46 1.29 2d54A1 LYS 101 HD2 -0.10 0.01 0.02 -0.04 1.69 1.58 2d54A1 LYS 101 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.57 2d54A1 LYS 101 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 2d54A1 LYS 101 HE3 -0.13 0.02 0.03 -0.04 2.99 2.86 2d54A1 LYS 102 H -0.06 0.47 -0.15 -0.55 8.42 8.13 2d54A1 LYS 102 HA -0.07 0.05 0.43 -0.75 4.32 3.98 2d54A1 LYS 102 HB2 -0.04 -0.00 0.06 -0.04 1.87 1.84 2d54A1 LYS 102 HB3 -0.04 0.02 0.08 -0.04 1.79 1.82 2d54A1 LYS 102 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.36 2d54A1 LYS 102 HG3 -0.03 0.27 0.16 -0.04 1.46 1.82 2d54A1 LYS 102 HD2 -0.04 -0.01 -0.45 -0.04 1.69 1.15 2d54A1 LYS 102 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 2d54A1 LYS 102 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 2d54A1 LYS 102 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 2d54A1 VAL 103 H -0.09 0.41 -0.21 -0.55 8.24 7.80 2d54A1 VAL 103 HA -0.01 0.07 0.45 -0.75 4.13 3.89 2d54A1 VAL 103 HB -0.11 0.06 0.15 -0.04 2.12 2.18 2d54A1 VAL 103 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 2d54A1 VAL 103 HG23 0.02 0.03 0.04 -0.04 0.95 1.01 2d54A1 VAL 104 H -0.25 0.56 -0.12 -0.55 8.24 7.88 2d54A1 VAL 104 HA -0.12 0.04 0.41 -0.75 4.13 3.70 2d54A1 VAL 104 HB -0.26 0.10 0.16 -0.04 2.12 2.08 2d54A1 VAL 104 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 2d54A1 VAL 104 HG23 -0.55 0.02 0.04 -0.04 0.95 0.42 2d54A1 GLN 105 H -0.12 0.57 -0.13 -0.55 8.47 8.24 2d54A1 GLN 105 HA -0.13 0.01 0.49 -0.75 4.36 3.98 2d54A1 GLN 105 HB2 -0.09 0.07 0.12 -0.04 2.15 2.20 2d54A1 GLN 105 HB3 -0.11 -0.07 0.05 -0.04 2.02 1.85 2d54A1 GLN 105 HG2 -0.20 0.07 0.03 -0.04 2.40 2.25 2d54A1 GLN 105 HG3 -0.15 0.22 0.11 -0.04 2.39 2.53 2d54A1 GLN 105 HE21 -0.16 -0.08 -0.08 -0.04 6.97 6.62 2d54A1 GLN 105 HE22 -0.22 0.49 -0.05 -0.04 7.69 7.86 2d54A1 LEU 106 H -0.04 0.52 -0.19 -0.55 8.37 8.11 2d54A1 LEU 106 HA 0.01 -0.00 0.46 -0.75 4.35 4.06 2d54A1 LEU 106 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 2d54A1 LEU 106 HB3 0.02 0.07 0.19 -0.04 1.64 1.88 2d54A1 LEU 106 HG -0.01 -0.04 0.06 -0.04 1.64 1.60 2d54A1 LEU 106 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.79 2d54A1 LEU 106 HD23 0.08 -0.00 -0.22 -0.04 0.89 0.71 2d54A1 VAL 107 H 0.01 0.58 -0.19 -0.55 8.24 8.10 2d54A1 VAL 107 HA 0.05 0.10 0.49 -0.75 4.13 4.01 2d54A1 VAL 107 HB 0.01 0.04 0.14 -0.04 2.12 2.27 2d54A1 VAL 107 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.76 2d54A1 VAL 107 HG23 -0.11 0.03 -0.00 -0.04 0.95 0.83 2d54A1 LEU 108 H 0.06 0.61 -0.11 -0.55 8.37 8.38 2d54A1 LEU 108 HA 0.11 -0.01 0.38 -0.75 4.35 4.07 2d54A1 LEU 108 HB2 -0.03 0.12 0.22 -0.04 1.64 1.91 2d54A1 LEU 108 HB3 0.12 -0.13 0.00 -0.04 1.64 1.60 2d54A1 LEU 108 HG 0.00 0.20 0.06 -0.04 1.64 1.86 2d54A1 LEU 108 HD13 -0.35 -0.05 -0.08 -0.04 0.93 0.41 2d54A1 LEU 108 HD23 -0.57 -0.03 -0.02 -0.04 0.89 0.22 2d54A1 LYS 109 H 0.11 0.56 -0.30 -0.55 8.42 8.24 2d54A1 LYS 109 HA 0.28 -0.06 0.42 -0.75 4.32 4.20 2d54A1 LYS 109 HB2 0.08 0.19 0.21 -0.04 1.87 2.31 2d54A1 LYS 109 HB3 0.09 0.00 -0.04 -0.04 1.79 1.80 2d54A1 LYS 109 HG2 0.16 -0.07 0.01 -0.04 1.46 1.52 2d54A1 LYS 109 HG3 0.10 -0.01 0.03 -0.04 1.46 1.54 2d54A1 LYS 109 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 2d54A1 LYS 109 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2d54A1 LYS 109 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 2d54A1 LYS 109 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2d54A1 LYS 110 H 0.08 0.46 -0.12 -0.55 8.42 8.29 2d54A1 LYS 110 HA 0.05 -0.00 0.39 -0.75 4.32 4.00 2d54A1 LYS 110 HB2 0.05 0.08 0.19 -0.04 1.87 2.14 2d54A1 LYS 110 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 2d54A1 LYS 110 HG2 0.04 -0.08 0.06 -0.04 1.46 1.43 2d54A1 LYS 110 HG3 0.05 0.21 0.15 -0.04 1.46 1.83 2d54A1 LYS 110 HD2 0.08 -0.09 -0.01 -0.04 1.69 1.63 2d54A1 LYS 110 HD3 0.07 -0.02 0.04 -0.04 1.68 1.74 2d54A1 LYS 110 HE2 0.02 0.07 0.03 -0.04 2.99 3.07 2d54A1 LYS 110 HE3 0.03 -0.13 0.01 -0.04 2.99 2.86 2d54A1 VAL 111 H 0.09 0.52 -0.17 -0.55 8.24 8.13 2d54A1 VAL 111 HA 0.10 0.15 0.34 -0.75 4.13 3.97 2d54A1 VAL 111 HB 0.09 0.03 0.03 -0.04 2.12 2.23 2d54A1 VAL 111 HG13 0.18 -0.04 -0.15 -0.04 0.97 0.92 2d54A1 VAL 111 HG23 0.05 0.06 -0.10 -0.04 0.95 0.92 2d54A1 TYR 112 H 0.13 0.53 -0.28 -0.55 8.29 8.12 2d54A1 TYR 112 HA -0.31 -0.07 0.45 -0.75 4.56 3.87 2d54A1 TYR 112 HB2 -0.70 0.06 0.11 -0.04 3.06 2.49 2d54A1 TYR 112 HB3 -0.22 0.12 0.23 -0.04 2.98 3.06 2d54A1 TYR 112 HD2 -0.76 0.01 -0.04 -0.04 7.15 6.31 2d54A1 TYR 112 HE2 -0.51 -0.02 -0.06 -0.04 6.85 6.22 2d54A1 GLU 113 H 0.05 0.86 0.09 -0.55 8.60 9.06 2d54A1 GLU 113 HA -0.18 -0.03 0.41 -0.75 4.29 3.74 2d54A1 GLU 113 HB2 0.02 0.14 0.12 -0.04 2.09 2.33 2d54A1 GLU 113 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.97 2d54A1 GLU 113 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 2d54A1 GLU 113 HG3 0.12 -0.04 0.09 -0.04 2.34 2.46 2d54A1 ALA 114 H -0.02 0.24 -0.76 -0.55 8.40 7.31 2d54A1 ALA 114 HA -0.02 0.07 0.60 -0.75 4.34 4.23 2d54A1 ALA 114 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2d54A1 GLY 115 H -0.14 0.57 -0.28 -0.55 8.43 8.03 2d54A1 GLY 115 HA2 -0.15 0.01 0.36 -0.51 4.01 3.73 2d54A1 GLY 115 HA3 -0.06 0.07 0.52 -0.51 4.01 4.03 2d54A1 ASP 116 H 0.07 0.50 -0.02 -0.55 8.40 8.39 2d54A1 ASP 116 HA 0.11 0.15 0.81 -0.75 4.63 4.94 2d54A1 ASP 116 HB2 0.42 0.07 0.05 -0.04 2.71 3.21 2d54A1 ASP 116 HB3 0.29 -0.18 0.18 -0.04 2.70 2.96 2d54A1 ILE 117 H 0.03 0.22 -0.25 -0.55 8.25 7.70 2d54A1 ILE 117 HA 0.19 0.43 1.15 -0.75 4.18 5.19 2d54A1 ILE 117 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 2d54A1 ILE 117 HG12 0.24 0.02 -0.13 -0.04 1.49 1.58 2d54A1 ILE 117 HG13 0.23 -0.02 -0.63 -0.04 1.21 0.75 2d54A1 ILE 117 HG23 0.21 -0.03 -0.21 -0.04 0.93 0.86 2d54A1 ILE 117 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 2d54A1 TYR 118 H -0.04 0.44 0.29 -0.55 8.29 8.44 2d54A1 TYR 118 HA 0.17 0.19 0.82 -0.75 4.56 4.98 2d54A1 TYR 118 HB2 0.07 0.02 0.08 -0.04 3.06 3.19 2d54A1 TYR 118 HB3 0.05 0.10 -0.21 -0.04 2.98 2.89 2d54A1 TYR 118 HD2 0.05 0.13 -0.46 -0.04 7.15 6.83 2d54A1 TYR 118 HE2 -0.17 -0.04 -0.20 -0.04 6.85 6.40 2d54A1 TYR 119 H 0.38 0.20 0.17 -0.55 8.29 8.49 2d54A1 TYR 119 HA -0.13 0.15 0.88 -0.75 4.56 4.70 2d54A1 TYR 119 HB2 -0.23 -0.01 0.04 -0.04 3.06 2.82 2d54A1 TYR 119 HB3 -0.01 0.01 0.13 -0.04 2.98 3.06 2d54A1 TYR 119 HD2 -0.91 -0.03 -0.19 -0.04 7.15 5.97 2d54A1 TYR 119 HE2 -0.18 -0.02 -0.18 -0.04 6.85 6.43 2d54A1 GLY 120 H -0.16 0.74 0.39 -0.55 8.43 8.86 2d54A1 GLY 120 HA2 0.02 0.16 0.74 -0.51 4.01 4.42 2d54A1 GLY 120 HA3 0.05 0.02 0.27 -0.51 4.01 3.84 2d54A1 GLU 121 H -0.04 0.18 0.16 -0.55 8.60 8.36 2d54A1 GLU 121 HA 0.02 0.20 0.97 -0.75 4.29 4.74 2d54A1 GLU 121 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 2d54A1 GLU 121 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2d54A1 GLU 121 HG2 0.04 0.02 -0.27 -0.04 2.34 2.09 2d54A1 GLU 121 HG3 0.05 -0.03 -0.10 -0.04 2.34 2.21 2d54A1 TYR 122 H 0.18 0.86 0.38 -0.55 8.29 9.15 2d54A1 TYR 122 HA 0.06 0.13 0.85 -0.75 4.56 4.85 2d54A1 TYR 122 HB2 0.03 -0.00 0.02 -0.04 3.06 3.06 2d54A1 TYR 122 HB3 -0.18 -0.02 0.13 -0.04 2.98 2.87 2d54A1 TYR 122 HD2 -0.75 -0.02 -0.23 -0.04 7.15 6.11 2d54A1 TYR 122 HE2 -0.34 -0.05 -0.07 -0.04 6.85 6.35 2d54A1 GLU 123 H -0.35 0.25 0.19 -0.55 8.60 8.14 2d54A1 GLU 123 HA 0.11 0.38 1.13 -0.75 4.29 5.15 2d54A1 GLU 123 HB2 0.00 -0.04 -0.14 -0.04 2.09 1.87 2d54A1 GLU 123 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.91 2d54A1 GLU 123 HG2 0.07 -0.02 -0.10 -0.04 2.34 2.25 2d54A1 GLU 123 HG3 0.09 0.08 -0.06 -0.04 2.34 2.41 2d54A1 GLY 124 H 0.31 0.55 0.32 -0.55 8.43 9.06 2d54A1 GLY 124 HA2 0.14 0.02 0.35 -0.51 4.01 4.01 2d54A1 GLY 124 HA3 0.22 0.09 0.54 -0.51 4.01 4.35 2d54A1 LEU 125 H 0.26 0.14 0.20 -0.55 8.37 8.42 2d54A1 LEU 125 HA 0.21 0.13 0.41 -0.75 4.35 4.34 2d54A1 LEU 125 HB2 0.23 0.29 0.18 -0.04 1.64 2.30 2d54A1 LEU 125 HB3 0.18 -0.02 -0.07 -0.04 1.64 1.69 2d54A1 LEU 125 HG 0.14 -0.07 0.07 -0.04 1.64 1.74 2d54A1 LEU 125 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.93 2d54A1 LEU 125 HD23 0.11 0.02 -0.16 -0.04 0.89 0.81 2d54A1 TYR 126 H 0.21 0.78 0.45 -0.55 8.29 9.18 2d54A1 TYR 126 HA -0.10 0.17 0.94 -0.75 4.56 4.82 2d54A1 TYR 126 HB2 -0.33 0.04 -0.21 -0.04 3.06 2.52 2d54A1 TYR 126 HB3 -0.13 -0.01 0.00 -0.04 2.98 2.81 2d54A1 TYR 126 HD2 -1.41 -0.05 -0.38 -0.04 7.15 5.27 2d54A1 TYR 126 HE2 -0.36 0.02 -0.21 -0.04 6.85 6.26 2d54A1 CYS 127 H -0.45 0.60 0.24 -0.55 8.50 8.34 2d54A1 CYS 127 HA -0.00 0.23 1.05 -0.75 4.58 5.10 2d54A1 CYS 127 HB2 0.15 0.08 0.07 -0.04 2.97 3.24 2d54A1 CYS 127 HB3 0.13 0.05 0.23 -0.04 2.97 3.34 2d54A1 VAL 128 H 0.02 0.29 0.12 -0.55 8.24 8.11 2d54A1 VAL 128 HA 0.12 0.09 0.38 -0.75 4.13 3.97 2d54A1 VAL 128 HB 0.05 0.08 0.07 -0.04 2.12 2.28 2d54A1 VAL 128 HG13 0.13 0.02 0.00 -0.04 0.97 1.08 2d54A1 VAL 128 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 2d54A1 SER 129 H -0.15 -0.02 -0.30 -0.55 8.46 7.44 2d54A1 SER 129 HA -0.12 0.21 0.56 -0.75 4.49 4.38 2d54A1 SER 129 HB2 -0.39 0.01 0.06 -0.04 3.95 3.59 2d54A1 SER 129 HB3 -1.05 -0.09 0.02 -0.04 3.93 2.78 2d54A1 CYS 130 H -0.07 -0.03 -0.12 -0.55 8.50 7.74 2d54A1 CYS 130 HA 0.16 0.14 0.54 -0.75 4.58 4.67 2d54A1 CYS 130 HB2 0.08 -0.03 0.10 -0.04 2.97 3.09 2d54A1 CYS 130 HB3 0.05 0.02 -0.06 -0.04 2.97 2.94 2d54A1 GLU 131 H -0.20 0.29 -0.15 -0.55 8.60 7.99 2d54A1 GLU 131 HA -0.15 -0.03 0.27 -0.75 4.29 3.62 2d54A1 GLU 131 HB2 0.00 0.07 -0.26 -0.04 2.09 1.86 2d54A1 GLU 131 HB3 -0.01 0.15 0.27 -0.04 1.99 2.36 2d54A1 GLU 131 HG2 0.04 0.12 0.14 -0.04 2.34 2.60 2d54A1 GLU 131 HG3 0.10 -0.10 0.10 -0.04 2.34 2.40 2d54A1 ARG 132 H -0.96 0.24 0.08 -0.55 8.46 7.26 2d54A1 ARG 132 HA -0.24 0.07 0.40 -0.75 4.34 3.82 2d54A1 ARG 132 HB2 -0.17 0.24 -0.34 -0.04 1.90 1.59 2d54A1 ARG 132 HB3 -0.40 -0.07 -0.19 -0.04 1.80 1.10 2d54A1 ARG 132 HG2 -0.06 -0.12 0.16 -0.04 1.67 1.61 2d54A1 ARG 132 HG3 -0.08 -0.06 0.04 -0.04 1.67 1.53 2d54A1 ARG 132 HD2 -0.43 0.42 -0.07 -0.04 3.22 3.09 2d54A1 ARG 132 HD3 -0.12 -0.09 0.06 -0.04 3.22 3.03 2d54A1 PHE 133 H 0.10 0.12 0.10 -0.55 8.34 8.10 2d54A1 PHE 133 HA 0.04 0.21 0.82 -0.75 4.62 4.94 2d54A1 PHE 133 HB2 0.04 -0.06 0.02 -0.04 3.15 3.11 2d54A1 PHE 133 HB3 0.25 0.05 -0.05 -0.04 3.06 3.27 2d54A1 PHE 133 HD2 0.14 0.01 -0.25 -0.04 7.28 7.13 2d54A1 PHE 133 HE2 0.10 0.09 -0.17 -0.04 7.38 7.36 2d54A1 PHE 133 HZ 0.02 0.01 -0.41 -0.04 7.32 6.89 2d54A1 TYR 134 H 0.34 0.72 0.22 -0.55 8.29 9.02 2d54A1 TYR 134 HA 0.14 0.12 0.82 -0.75 4.56 4.89 2d54A1 TYR 134 HB2 0.08 -0.04 -0.13 -0.04 3.06 2.93 2d54A1 TYR 134 HB3 0.08 0.06 -0.16 -0.04 2.98 2.92 2d54A1 TYR 134 HD2 0.02 -0.04 -0.09 -0.04 7.15 6.99 2d54A1 TYR 134 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.73 2d54A1 THR 135 H 0.24 0.15 0.14 -0.55 8.28 8.27 2d54A1 THR 135 HA 0.16 0.17 0.71 -0.75 4.39 4.67 2d54A1 THR 135 HB 0.11 0.03 0.15 -0.04 4.32 4.57 2d54A1 THR 135 HG23 0.14 0.04 0.02 -0.04 1.22 1.39 2d54A1 GLU 136 H 0.10 0.21 0.18 -0.55 8.60 8.54 2d54A1 GLU 136 HA 0.07 0.07 0.34 -0.75 4.29 4.02 2d54A1 GLU 136 HB2 0.06 -0.01 0.13 -0.04 2.09 2.23 2d54A1 GLU 136 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 2d54A1 GLU 136 HG2 0.06 0.03 0.06 -0.04 2.34 2.44 2d54A1 GLU 136 HG3 0.07 -0.05 0.12 -0.04 2.34 2.44 2d54A1 LYS 137 H 0.08 0.00 -0.32 -0.55 8.42 7.63 2d54A1 LYS 137 HA 0.05 0.11 0.36 -0.75 4.32 4.08 2d54A1 LYS 137 HB2 0.06 -0.02 0.08 -0.04 1.87 1.94 2d54A1 LYS 137 HB3 0.08 -0.05 -0.01 -0.04 1.79 1.77 2d54A1 LYS 137 HG2 0.06 0.02 -0.07 -0.04 1.46 1.43 2d54A1 LYS 137 HG3 0.05 0.03 0.07 -0.04 1.46 1.57 2d54A1 LYS 137 HD2 0.05 -0.01 0.01 -0.04 1.69 1.71 2d54A1 LYS 137 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 2d54A1 LYS 137 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 2d54A1 LYS 137 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2d54A1 GLU 138 H 0.11 0.32 -0.33 -0.55 8.60 8.15 2d54A1 GLU 138 HA 0.07 0.12 0.60 -0.75 4.29 4.32 2d54A1 GLU 138 HB2 0.27 -0.01 0.07 -0.04 2.09 2.38 2d54A1 GLU 138 HB3 0.22 -0.01 0.08 -0.04 1.99 2.25 2d54A1 GLU 138 HG2 0.14 0.07 -0.02 -0.04 2.34 2.49 2d54A1 GLU 138 HG3 0.16 -0.12 0.08 -0.04 2.34 2.42 2d54A1 LEU 139 H 0.04 0.21 -0.18 -0.55 8.37 7.89 2d54A1 LEU 139 HA -0.15 0.07 0.38 -0.75 4.35 3.90 2d54A1 LEU 139 HB2 0.01 0.14 0.05 -0.04 1.64 1.80 2d54A1 LEU 139 HB3 -0.02 -0.21 -0.21 -0.04 1.64 1.15 2d54A1 LEU 139 HG 0.01 0.04 -0.35 -0.04 1.64 1.30 2d54A1 LEU 139 HD13 -0.15 -0.01 -0.51 -0.04 0.93 0.22 2d54A1 LEU 139 HD23 0.10 0.00 -0.32 -0.04 0.89 0.63 2d54A1 VAL 140 H -0.07 0.66 0.12 -0.55 8.24 8.39 2d54A1 VAL 140 HA -0.02 0.19 0.82 -0.75 4.13 4.36 2d54A1 VAL 140 HB -0.02 0.01 0.02 -0.04 2.12 2.09 2d54A1 VAL 140 HG13 -0.04 0.03 -0.00 -0.04 0.97 0.92 2d54A1 VAL 140 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 2d54A1 GLU 141 H -0.00 0.28 0.02 -0.55 8.60 8.35 2d54A1 GLU 141 HA 0.00 0.04 0.27 -0.75 4.29 3.85 2d54A1 GLU 141 HB2 -0.00 -0.04 -0.16 -0.04 2.09 1.84 2d54A1 GLU 141 HB3 -0.01 0.32 0.21 -0.04 1.99 2.47 2d54A1 GLU 141 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2d54A1 GLU 141 HG3 0.00 -0.00 0.17 -0.04 2.34 2.46 2d54A1 GLY 142 H -0.00 0.11 -0.41 -0.55 8.43 7.59 2d54A1 GLY 142 HA2 0.01 -0.02 0.18 -0.51 4.01 3.67 2d54A1 GLY 142 HA3 0.01 0.13 0.43 -0.51 4.01 4.06 2d54A1 LEU 143 H -0.03 0.18 -0.69 -0.55 8.37 7.29 2d54A1 LEU 143 HA -0.02 0.19 0.67 -0.75 4.35 4.43 2d54A1 LEU 143 HB2 -0.02 0.14 -0.21 -0.04 1.64 1.51 2d54A1 LEU 143 HB3 -0.02 -0.11 -0.50 -0.04 1.64 0.98 2d54A1 LEU 143 HG -0.01 0.11 -0.43 -0.04 1.64 1.28 2d54A1 LEU 143 HD13 -0.00 0.10 -0.11 -0.04 0.93 0.87 2d54A1 LEU 143 HD23 0.00 -0.01 -0.33 -0.04 0.89 0.51 2d54A1 CYS 144 H -0.04 0.65 0.10 -0.55 8.50 8.67 2d54A1 CYS 144 HA -0.36 0.13 0.40 -0.75 4.58 3.99 2d54A1 CYS 144 HB2 -0.03 0.15 0.11 -0.04 2.97 3.16 2d54A1 CYS 144 HB3 0.03 -0.16 0.20 -0.04 2.97 3.00 2d54A1 PRO 145 HA -0.09 0.14 0.43 -0.51 4.44 4.41 2d54A1 PRO 145 HB2 -0.06 0.01 0.06 -0.04 2.28 2.25 2d54A1 PRO 145 HB3 -0.09 0.19 0.16 -0.04 2.02 2.24 2d54A1 PRO 145 HG2 -0.17 -0.05 0.02 -0.04 2.03 1.78 2d54A1 PRO 145 HG3 -0.19 0.11 0.04 -0.04 2.03 1.95 2d54A1 PRO 145 HD2 -1.02 -0.03 0.17 -0.04 3.68 2.77 2d54A1 PRO 145 HD3 -0.43 0.24 0.15 -0.04 3.65 3.56 2d54A1 ILE 146 H -0.11 -0.11 -0.46 -0.55 8.25 7.03 2d54A1 ILE 146 HA -0.10 0.25 0.80 -0.75 4.18 4.38 2d54A1 ILE 146 HB -0.07 -0.14 0.06 -0.04 1.89 1.71 2d54A1 ILE 146 HG12 0.03 -0.07 -0.11 -0.04 1.49 1.29 2d54A1 ILE 146 HG13 0.07 0.01 -0.03 -0.04 1.21 1.21 2d54A1 ILE 146 HG23 -0.39 0.03 -0.16 -0.04 0.93 0.36 2d54A1 ILE 146 HD13 -0.02 0.04 -0.06 -0.04 0.88 0.80 2d54A1 HIS 147 H 0.05 -0.09 0.01 -0.55 8.41 7.83 2d54A1 HIS 147 HA -0.01 0.26 0.68 -0.75 4.63 4.80 2d54A1 HIS 147 HB2 -0.02 -0.10 0.08 -0.04 3.26 3.18 2d54A1 HIS 147 HB3 -0.01 0.08 0.09 -0.04 3.20 3.31 2d54A1 HIS 147 HD2 0.00 0.07 -0.03 -0.04 6.97 6.97 2d54A1 HIS 147 HE1 0.02 0.07 -0.35 -0.04 7.75 7.44 2d54A1 GLY 148 H -0.01 0.44 -0.14 -0.55 8.43 8.17 2d54A1 GLY 148 HA2 -0.02 0.11 0.20 -0.51 4.01 3.79 2d54A1 GLY 148 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 2d54A1 ARG 149 H 0.04 -0.09 -0.27 -0.55 8.46 7.59 2d54A1 ARG 149 HA 0.01 0.27 0.89 -0.75 4.34 4.75 2d54A1 ARG 149 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 2d54A1 ARG 149 HB3 0.03 0.11 -0.07 -0.04 1.80 1.82 2d54A1 ARG 149 HG2 0.05 -0.22 -0.06 -0.04 1.67 1.41 2d54A1 ARG 149 HG3 -0.01 0.13 -0.12 -0.04 1.67 1.64 2d54A1 ARG 149 HD2 -0.01 0.04 -0.00 -0.04 3.22 3.21 2d54A1 ARG 149 HD3 0.02 0.08 -0.01 -0.04 3.22 3.26 2d54A1 PRO 150 HA 0.01 0.13 0.50 -0.51 4.44 4.57 2d54A1 PRO 150 HB2 0.02 -0.01 0.04 -0.04 2.28 2.28 2d54A1 PRO 150 HB3 0.02 0.07 0.14 -0.04 2.02 2.22 2d54A1 PRO 150 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2d54A1 PRO 150 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2d54A1 PRO 150 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2d54A1 PRO 150 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 2d54A1 VAL 151 H 0.03 0.23 0.25 -0.55 8.24 8.20 2d54A1 VAL 151 HA 0.05 0.15 0.98 -0.75 4.13 4.56 2d54A1 VAL 151 HB 0.12 0.01 -0.07 -0.04 2.12 2.14 2d54A1 VAL 151 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.76 2d54A1 VAL 151 HG23 0.08 0.02 -0.11 -0.04 0.95 0.90 2d54A1 GLU 152 H 0.10 0.61 0.40 -0.55 8.60 9.17 2d54A1 GLU 152 HA 0.07 0.22 1.01 -0.75 4.29 4.84 2d54A1 GLU 152 HB2 0.08 -0.02 0.00 -0.04 2.09 2.12 2d54A1 GLU 152 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 2d54A1 GLU 152 HG2 0.04 0.07 -0.12 -0.04 2.34 2.30 2d54A1 GLU 152 HG3 0.05 -0.05 -0.17 -0.04 2.34 2.13 2d54A1 ARG 153 H 0.08 0.18 0.17 -0.55 8.46 8.33 2d54A1 ARG 153 HA 0.17 0.27 0.73 -0.75 4.34 4.76 2d54A1 ARG 153 HB2 0.07 0.00 0.14 -0.04 1.90 2.08 2d54A1 ARG 153 HB3 0.10 0.02 -0.00 -0.04 1.80 1.88 2d54A1 ARG 153 HG2 0.10 -0.03 -0.13 -0.04 1.67 1.56 2d54A1 ARG 153 HG3 0.07 -0.00 0.07 -0.04 1.67 1.77 2d54A1 ARG 153 HD2 0.06 0.02 -0.01 -0.04 3.22 3.25 2d54A1 ARG 153 HD3 0.05 0.02 -0.00 -0.04 3.22 3.25 2d54A1 ARG 154 H 0.24 0.57 0.36 -0.55 8.46 9.08 2d54A1 ARG 154 HA 0.04 0.18 0.89 -0.75 4.34 4.70 2d54A1 ARG 154 HB2 -0.33 -0.02 -0.06 -0.04 1.90 1.45 2d54A1 ARG 154 HB3 -0.22 0.04 0.09 -0.04 1.80 1.67 2d54A1 ARG 154 HG2 0.01 -0.06 -0.52 -0.04 1.67 1.06 2d54A1 ARG 154 HG3 -0.22 -0.04 -0.13 -0.04 1.67 1.24 2d54A1 ARG 154 HD2 -0.09 0.01 0.01 -0.04 3.22 3.11 2d54A1 ARG 154 HD3 -0.01 0.11 0.06 -0.04 3.22 3.34 2d54A1 LYS 155 H 0.04 0.21 0.22 -0.55 8.42 8.33 2d54A1 LYS 155 HA 0.20 0.40 1.09 -0.75 4.32 5.25 2d54A1 LYS 155 HB2 0.07 -0.02 -0.00 -0.04 1.87 1.88 2d54A1 LYS 155 HB3 0.07 0.00 -0.07 -0.04 1.79 1.76 2d54A1 LYS 155 HG2 0.04 -0.05 0.07 -0.04 1.46 1.48 2d54A1 LYS 155 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 2d54A1 LYS 155 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2d54A1 LYS 155 HD3 0.04 -0.00 -0.06 -0.04 1.68 1.61 2d54A1 LYS 155 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 2d54A1 LYS 155 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2d54A1 GLU 156 H 0.16 0.48 0.32 -0.55 8.60 9.01 2d54A1 GLU 156 HA 0.09 0.07 0.72 -0.75 4.29 4.42 2d54A1 GLU 156 HB2 0.25 0.04 -0.33 -0.04 2.09 2.01 2d54A1 GLU 156 HB3 0.25 -0.03 -0.02 -0.04 1.99 2.14 2d54A1 GLU 156 HG2 0.10 0.20 -0.05 -0.04 2.34 2.56 2d54A1 GLU 156 HG3 0.07 -0.02 0.11 -0.04 2.34 2.46 2d54A1 GLY 157 H 0.10 0.13 0.18 -0.55 8.43 8.29 2d54A1 GLY 157 HA2 -0.15 0.22 0.77 -0.51 4.01 4.35 2d54A1 GLY 157 HA3 0.09 0.00 0.36 -0.51 4.01 3.95 2d54A1 ASN 158 H -0.34 0.70 0.41 -0.55 8.53 8.75 2d54A1 ASN 158 HA 0.05 0.09 0.67 -0.75 4.76 4.82 2d54A1 ASN 158 HB2 -0.37 -0.04 -0.06 -0.04 2.88 2.36 2d54A1 ASN 158 HB3 -0.56 0.03 0.05 -0.04 2.79 2.28 2d54A1 ASN 158 HD21 0.01 -0.11 -0.10 -0.04 7.03 6.79 2d54A1 ASN 158 HD22 0.05 0.50 -0.96 -0.04 7.74 7.30 2d54A1 TYR 159 H 0.06 0.08 0.10 -0.55 8.29 7.99 2d54A1 TYR 159 HA 0.11 0.22 0.82 -0.75 4.56 4.95 2d54A1 TYR 159 HB2 0.04 -0.09 -0.01 -0.04 3.06 2.96 2d54A1 TYR 159 HB3 0.22 0.10 -0.07 -0.04 2.98 3.19 2d54A1 TYR 159 HD2 -0.04 -0.01 -0.20 -0.04 7.15 6.85 2d54A1 TYR 159 HE2 -0.17 0.01 -0.13 -0.04 6.85 6.52 2d54A1 PHE 160 H 0.04 0.88 0.40 -0.55 8.34 9.11 2d54A1 PHE 160 HA 0.03 0.12 1.12 -0.75 4.62 5.14 2d54A1 PHE 160 HB2 -1.26 0.01 -0.07 -0.04 3.15 1.80 2d54A1 PHE 160 HB3 -0.26 0.01 -0.15 -0.04 3.06 2.62 2d54A1 PHE 160 HD2 -0.13 0.03 -0.38 -0.04 7.28 6.76 2d54A1 PHE 160 HE2 -0.00 0.01 -0.27 -0.04 7.38 7.07 2d54A1 PHE 160 HZ 0.10 -0.00 -0.34 -0.04 7.32 7.03 2d54A1 PHE 161 H 0.37 0.61 0.33 -0.55 8.34 9.09 2d54A1 PHE 161 HA 0.13 0.46 1.03 -0.75 4.62 5.48 2d54A1 PHE 161 HB2 0.16 -0.02 0.01 -0.04 3.15 3.26 2d54A1 PHE 161 HB3 0.34 -0.07 0.17 -0.04 3.06 3.47 2d54A1 PHE 161 HD2 0.29 0.05 -0.02 -0.04 7.28 7.57 2d54A1 PHE 161 HE2 0.24 0.03 -0.11 -0.04 7.38 7.50 2d54A1 PHE 161 HZ -0.01 0.17 -0.18 -0.04 7.32 7.25 2d54A1 ARG 162 H -0.06 0.72 0.22 -0.55 8.46 8.79 2d54A1 ARG 162 HA -0.01 -0.02 0.52 -0.75 4.34 4.07 2d54A1 ARG 162 HB2 -0.08 0.09 0.26 -0.04 1.90 2.13 2d54A1 ARG 162 HB3 -0.04 -0.08 0.12 -0.04 1.80 1.76 2d54A1 ARG 162 HG2 0.25 -0.06 -0.07 -0.04 1.67 1.74 2d54A1 ARG 162 HG3 0.23 0.07 -0.13 -0.04 1.67 1.79 2d54A1 ARG 162 HD2 0.06 0.05 0.16 -0.04 3.22 3.45 2d54A1 ARG 162 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 2d54A1 MET 163 H -0.19 0.40 0.16 -0.55 8.47 8.29 2d54A1 MET 163 HA -0.29 0.11 0.36 -0.75 4.52 3.96 2d54A1 MET 163 HB2 0.19 -0.06 0.08 -0.04 2.15 2.31 2d54A1 MET 163 HB3 0.07 0.31 0.14 -0.04 2.03 2.52 2d54A1 MET 163 HG2 0.25 -0.00 -0.20 -0.04 2.63 2.63 2d54A1 MET 163 HG3 0.41 -0.00 0.00 -0.04 2.56 2.93 2d54A1 MET 163 HE3 0.22 0.03 -0.10 -0.04 2.10 2.21 2d54A1 GLU 164 H -0.01 0.15 -0.22 -0.55 8.60 7.97 2d54A1 GLU 164 HA 0.07 0.04 0.34 -0.75 4.29 3.98 2d54A1 GLU 164 HB2 0.03 -0.07 0.03 -0.04 2.09 2.04 2d54A1 GLU 164 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.89 2d54A1 GLU 164 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 2d54A1 GLU 164 HG3 0.00 0.09 -0.19 -0.04 2.34 2.20 2d54A1 LYS 165 H -0.09 0.17 -0.49 -0.55 8.42 7.46 2d54A1 LYS 165 HA -0.13 0.01 0.35 -0.75 4.32 3.79 2d54A1 LYS 165 HB2 -0.20 -0.08 0.09 -0.04 1.87 1.64 2d54A1 LYS 165 HB3 -0.41 0.23 0.07 -0.04 1.79 1.64 2d54A1 LYS 165 HG2 -0.77 0.01 -0.20 -0.04 1.46 0.46 2d54A1 LYS 165 HG3 -0.28 -0.05 0.05 -0.04 1.46 1.14 2d54A1 LYS 165 HD2 -0.19 -0.03 0.01 -0.04 1.69 1.44 2d54A1 LYS 165 HD3 -0.54 0.04 -0.03 -0.04 1.68 1.10 2d54A1 LYS 165 HE2 -0.31 -0.00 -0.04 -0.04 2.99 2.59 2d54A1 LYS 165 HE3 -0.17 -0.05 -0.01 -0.04 2.99 2.72 2d54A1 TYR 166 H 0.12 0.47 -0.39 -0.55 8.29 7.94 2d54A1 TYR 166 HA 0.18 0.14 0.81 -0.75 4.56 4.93 2d54A1 TYR 166 HB2 0.21 0.11 0.09 -0.04 3.06 3.43 2d54A1 TYR 166 HB3 0.35 -0.06 0.13 -0.04 2.98 3.36 2d54A1 TYR 166 HD2 -0.13 0.01 0.01 -0.04 7.15 7.00 2d54A1 TYR 166 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.68 2d54A1 ARG 167 H 0.15 0.48 -0.12 -0.55 8.46 8.42 2d54A1 ARG 167 HA 0.20 0.02 0.40 -0.75 4.34 4.20 2d54A1 ARG 167 HB2 0.12 -0.11 0.16 -0.04 1.90 2.03 2d54A1 ARG 167 HB3 0.08 0.08 0.15 -0.04 1.80 2.07 2d54A1 ARG 167 HG2 0.07 0.04 -0.16 -0.04 1.67 1.57 2d54A1 ARG 167 HG3 0.10 -0.05 0.06 -0.04 1.67 1.73 2d54A1 ARG 167 HD2 0.06 0.36 -0.17 -0.04 3.22 3.44 2d54A1 ARG 167 HD3 0.08 -0.25 0.05 -0.04 3.22 3.05 2d54A1 PRO 168 HA 0.06 0.07 0.40 -0.51 4.44 4.46 2d54A1 PRO 168 HB2 0.10 0.03 0.04 -0.04 2.28 2.41 2d54A1 PRO 168 HB3 0.06 0.02 0.06 -0.04 2.02 2.11 2d54A1 PRO 168 HG2 0.03 0.05 0.05 -0.04 2.03 2.13 2d54A1 PRO 168 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 2d54A1 PRO 168 HD2 0.09 0.23 -0.13 -0.04 3.68 3.83 2d54A1 PRO 168 HD3 0.07 0.13 0.14 -0.04 3.65 3.94 2d54A1 TRP 169 H 0.34 0.18 -0.29 -0.55 7.97 7.65 2d54A1 TRP 169 HA 0.07 0.02 0.39 -0.75 4.62 4.36 2d54A1 TRP 169 HB2 0.09 -0.01 0.08 -0.04 3.23 3.35 2d54A1 TRP 169 HB3 0.14 0.12 0.13 -0.04 3.23 3.59 2d54A1 TRP 169 HD1 0.09 -0.02 -0.01 -0.04 7.22 7.24 2d54A1 TRP 169 HE1 0.04 0.01 -0.05 -0.04 10.20 10.16 2d54A1 TRP 169 HE3 0.14 0.14 0.02 -0.04 7.59 7.86 2d54A1 TRP 169 HZ2 -0.52 0.01 -0.04 -0.04 7.44 6.84 2d54A1 TRP 169 HZ3 -0.03 -0.08 -0.37 -0.04 7.13 6.61 2d54A1 TRP 169 HH2 -0.31 0.02 -0.04 -0.04 7.19 6.81 2d54A1 LEU 170 H 0.25 0.56 -0.06 -0.55 8.37 8.57 2d54A1 LEU 170 HA -1.18 0.01 0.40 -0.75 4.35 2.82 2d54A1 LEU 170 HB2 0.21 0.17 0.14 -0.04 1.64 2.12 2d54A1 LEU 170 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 2d54A1 LEU 170 HG 0.06 -0.05 -0.05 -0.04 1.64 1.56 2d54A1 LEU 170 HD13 0.17 0.00 0.03 -0.04 0.93 1.10 2d54A1 LEU 170 HD23 -0.25 -0.01 0.02 -0.04 0.89 0.62 2d54A1 GLN 171 H -0.03 0.71 -0.02 -0.55 8.47 8.58 2d54A1 GLN 171 HA -0.04 0.00 0.44 -0.75 4.36 4.00 2d54A1 GLN 171 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 2d54A1 GLN 171 HB3 -0.00 0.07 0.16 -0.04 2.02 2.20 2d54A1 GLN 171 HG2 -0.02 -0.04 -0.19 -0.04 2.40 2.11 2d54A1 GLN 171 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 2d54A1 GLN 171 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 2d54A1 GLN 171 HE22 0.01 -0.01 -0.13 -0.04 7.69 7.52 2d54A1 GLU 172 H -0.08 0.51 -0.16 -0.55 8.60 8.33 2d54A1 GLU 172 HA -0.06 -0.02 0.38 -0.75 4.29 3.84 2d54A1 GLU 172 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 2d54A1 GLU 172 HB3 -0.05 0.15 0.13 -0.04 1.99 2.18 2d54A1 GLU 172 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.17 2d54A1 GLU 172 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.28 2d54A1 TYR 173 H -0.31 0.49 -0.16 -0.55 8.29 7.76 2d54A1 TYR 173 HA -0.24 0.01 0.44 -0.75 4.56 4.03 2d54A1 TYR 173 HB2 -1.08 0.06 0.10 -0.04 3.06 2.10 2d54A1 TYR 173 HB3 -0.73 0.06 0.14 -0.04 2.98 2.41 2d54A1 TYR 173 HD2 -0.16 -0.00 -0.11 -0.04 7.15 6.84 2d54A1 TYR 173 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.75 2d54A1 ILE 174 H -0.12 0.61 -0.06 -0.55 8.25 8.13 2d54A1 ILE 174 HA -0.07 0.07 0.44 -0.75 4.18 3.86 2d54A1 ILE 174 HB -0.05 0.10 0.14 -0.04 1.89 2.03 2d54A1 ILE 174 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 2d54A1 ILE 174 HG13 -0.08 0.17 0.12 -0.04 1.21 1.37 2d54A1 ILE 174 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.78 2d54A1 ILE 174 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2d54A1 GLN 175 H -0.09 0.48 -0.18 -0.55 8.47 8.13 2d54A1 GLN 175 HA -0.06 -0.00 0.38 -0.75 4.36 3.93 2d54A1 GLN 175 HB2 -0.07 0.08 0.10 -0.04 2.15 2.23 2d54A1 GLN 175 HB3 -0.05 -0.09 0.03 -0.04 2.02 1.87 2d54A1 GLN 175 HG2 -0.03 -0.09 0.01 -0.04 2.40 2.24 2d54A1 GLN 175 HG3 -0.05 0.56 0.09 -0.04 2.39 2.95 2d54A1 GLN 175 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 2d54A1 GLN 175 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2d54A1 GLU 176 H -0.16 0.44 -0.31 -0.55 8.60 8.02 2d54A1 GLU 176 HA -0.10 0.02 0.58 -0.75 4.29 4.03 2d54A1 GLU 176 HB2 -0.13 -0.11 0.13 -0.04 2.09 1.94 2d54A1 GLU 176 HB3 -0.12 -0.01 0.11 -0.04 1.99 1.94 2d54A1 GLU 176 HG2 -0.34 0.13 0.32 -0.04 2.34 2.40 2d54A1 GLU 176 HG3 -0.43 0.02 -0.24 -0.04 2.34 1.65 2d54A1 ASN 177 H -0.23 0.30 -0.44 -0.55 8.53 7.62 2d54A1 ASN 177 HA -0.18 0.12 0.90 -0.75 4.76 4.84 2d54A1 ASN 177 HB2 -0.40 0.10 0.20 -0.04 2.88 2.74 2d54A1 ASN 177 HB3 -0.24 -0.09 0.16 -0.04 2.79 2.57 2d54A1 ASN 177 HD21 -0.32 -0.05 -0.02 -0.04 7.03 6.60 2d54A1 ASN 177 HD22 -0.23 -0.03 0.04 -0.04 7.74 7.48 2d54A1 PRO 178 HA -0.04 0.10 0.42 -0.51 4.44 4.41 2d54A1 PRO 178 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.21 2d54A1 PRO 178 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 2d54A1 PRO 178 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.96 2d54A1 PRO 178 HG3 -0.05 0.15 0.03 -0.04 2.03 2.11 2d54A1 PRO 178 HD2 -0.07 0.05 0.10 -0.04 3.68 3.71 2d54A1 PRO 178 HD3 -0.10 0.27 -0.79 -0.04 3.65 2.99 2d54A1 ASP 179 H -0.04 0.10 -0.29 -0.55 8.40 7.62 2d54A1 ASP 179 HA 0.01 0.22 0.74 -0.75 4.63 4.86 2d54A1 ASP 179 HB2 0.05 0.02 0.01 -0.04 2.71 2.75 2d54A1 ASP 179 HB3 0.11 0.03 0.10 -0.04 2.70 2.90 2d54A1 LEU 180 H -0.04 0.49 -0.21 -0.55 8.37 8.05 2d54A1 LEU 180 HA -0.11 0.23 0.44 -0.75 4.35 4.15 2d54A1 LEU 180 HB2 -0.06 0.25 0.22 -0.04 1.64 2.01 2d54A1 LEU 180 HB3 0.03 -0.12 0.09 -0.04 1.64 1.59 2d54A1 LEU 180 HG 0.06 0.04 0.00 -0.04 1.64 1.70 2d54A1 LEU 180 HD13 0.04 -0.04 -0.07 -0.04 0.93 0.82 2d54A1 LEU 180 HD23 0.03 0.05 -0.17 -0.04 0.89 0.76 2d54A1 ILE 181 H 0.04 0.20 -0.09 -0.55 8.25 7.85 2d54A1 ILE 181 HA 0.10 0.07 0.73 -0.75 4.18 4.32 2d54A1 ILE 181 HB 0.07 -0.01 0.12 -0.04 1.89 2.02 2d54A1 ILE 181 HG12 0.07 0.06 0.04 -0.04 1.49 1.61 2d54A1 ILE 181 HG13 0.08 -0.04 0.01 -0.04 1.21 1.22 2d54A1 ILE 181 HG23 0.12 -0.01 -0.28 -0.04 0.93 0.71 2d54A1 ILE 181 HD13 0.16 0.01 -0.13 -0.04 0.88 0.88 2d54A1 ARG 182 H 0.03 0.67 0.29 -0.55 8.46 8.89 2d54A1 ARG 182 HA -0.00 0.13 0.20 -0.75 4.34 3.92 2d54A1 ARG 182 HB2 -0.05 0.15 0.25 -0.04 1.90 2.20 2d54A1 ARG 182 HB3 0.02 -0.08 0.27 -0.04 1.80 1.97 2d54A1 ARG 182 HG2 -0.26 -0.04 -0.03 -0.04 1.67 1.30 2d54A1 ARG 182 HG3 -0.12 -0.02 -0.07 -0.04 1.67 1.42 2d54A1 ARG 182 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 2d54A1 ARG 182 HD3 -0.27 0.05 -0.01 -0.04 3.22 2.95 2d54A1 PRO 183 HA 0.07 0.05 0.54 -0.51 4.44 4.59 2d54A1 PRO 183 HB2 0.60 -0.15 0.19 -0.04 2.28 2.88 2d54A1 PRO 183 HB3 0.18 0.06 0.18 -0.04 2.02 2.41 2d54A1 PRO 183 HG2 0.14 0.41 0.22 -0.04 2.03 2.77 2d54A1 PRO 183 HG3 0.20 0.15 0.12 -0.04 2.03 2.46 2d54A1 PRO 183 HD2 0.12 -0.06 0.21 -0.04 3.68 3.91 2d54A1 PRO 183 HD3 0.10 0.07 0.31 -0.04 3.65 4.09 2d54A1 GLU 184 H 0.02 0.15 0.34 -0.55 8.60 8.56 2d54A1 GLU 184 HA 0.01 0.24 0.47 -0.75 4.29 4.25 2d54A1 GLU 184 HB2 -0.01 0.11 0.24 -0.04 2.09 2.38 2d54A1 GLU 184 HB3 -0.03 -0.11 0.16 -0.04 1.99 1.97 2d54A1 GLU 184 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.29 2d54A1 GLU 184 HG3 -0.03 -0.08 -0.14 -0.04 2.34 2.04 2d54A1 GLY 185 H -0.10 0.11 -0.20 -0.55 8.43 7.69 2d54A1 GLY 185 HA2 -0.14 0.03 0.38 -0.51 4.01 3.78 2d54A1 GLY 185 HA3 -0.30 0.04 0.29 -0.51 4.01 3.53 2d54A1 TYR 186 H -0.03 0.60 -0.24 -0.55 8.29 8.07 2d54A1 TYR 186 HA -0.02 0.01 0.58 -0.75 4.56 4.38 2d54A1 TYR 186 HB2 -0.01 0.21 -0.00 -0.04 3.06 3.22 2d54A1 TYR 186 HB3 -0.01 -0.08 0.02 -0.04 2.98 2.87 2d54A1 TYR 186 HD2 -0.04 0.05 0.05 -0.04 7.15 7.17 2d54A1 TYR 186 HE2 -0.12 0.01 0.04 -0.04 6.85 6.74 2d54A1 ARG 187 H 0.07 0.46 -0.17 -0.55 8.46 8.26 2d54A1 ARG 187 HA 0.06 0.01 0.43 -0.75 4.34 4.09 2d54A1 ARG 187 HB2 0.04 0.22 0.16 -0.04 1.90 2.28 2d54A1 ARG 187 HB3 0.01 0.17 0.24 -0.04 1.80 2.18 2d54A1 ARG 187 HG2 0.00 -0.12 -0.28 -0.04 1.67 1.23 2d54A1 ARG 187 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2d54A1 ARG 187 HD2 -0.00 0.25 0.14 -0.04 3.22 3.57 2d54A1 ARG 187 HD3 -0.01 -0.08 0.05 -0.04 3.22 3.14 2d54A1 ASN 188 H -0.01 0.38 -0.12 -0.55 8.53 8.23 2d54A1 ASN 188 HA -0.01 0.06 0.40 -0.75 4.76 4.46 2d54A1 ASN 188 HB2 -0.04 0.10 0.09 -0.04 2.88 2.99 2d54A1 ASN 188 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.72 2d54A1 ASN 188 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.94 2d54A1 ASN 188 HD22 -0.05 -0.04 0.01 -0.04 7.74 7.62 2d54A1 GLU 189 H -0.01 0.30 -0.33 -0.55 8.60 8.02 2d54A1 GLU 189 HA 0.00 0.02 0.40 -0.75 4.29 3.95 2d54A1 GLU 189 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 2d54A1 GLU 189 HB3 0.07 0.12 0.11 -0.04 1.99 2.25 2d54A1 GLU 189 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.26 2d54A1 GLU 189 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2d54A1 VAL 190 H 0.05 0.54 -0.21 -0.55 8.24 8.07 2d54A1 VAL 190 HA 0.04 -0.03 0.49 -0.75 4.13 3.88 2d54A1 VAL 190 HB 0.06 0.17 0.16 -0.04 2.12 2.47 2d54A1 VAL 190 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2d54A1 VAL 190 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 2d54A1 LEU 191 H 0.02 0.68 -0.02 -0.55 8.37 8.50 2d54A1 LEU 191 HA 0.01 0.03 0.38 -0.75 4.35 4.01 2d54A1 LEU 191 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 2d54A1 LEU 191 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 2d54A1 LEU 191 HG 0.00 0.13 0.01 -0.04 1.64 1.74 2d54A1 LEU 191 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2d54A1 LEU 191 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2d54A1 ALA 192 H 0.01 0.40 -0.49 -0.55 8.40 7.77 2d54A1 ALA 192 HA 0.01 0.02 0.42 -0.75 4.34 4.03 2d54A1 ALA 192 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2d54A1 MET 193 H 0.03 0.31 -0.23 -0.55 8.47 8.02 2d54A1 MET 193 HA 0.03 -0.02 0.46 -0.75 4.52 4.24 2d54A1 MET 193 HB2 0.04 0.22 0.23 -0.04 2.15 2.60 2d54A1 MET 193 HB3 0.04 -0.07 -0.01 -0.04 2.03 1.94 2d54A1 MET 193 HG2 0.03 -0.08 0.04 -0.04 2.63 2.58 2d54A1 MET 193 HG3 0.03 0.27 0.11 -0.04 2.56 2.94 2d54A1 MET 193 HE3 0.03 -0.03 -0.10 -0.04 2.10 1.95 2d54A1 LEU 194 H 0.03 0.60 -0.06 -0.55 8.37 8.41 2d54A1 LEU 194 HA 0.06 0.02 0.34 -0.75 4.35 4.01 2d54A1 LEU 194 HB2 0.02 0.08 0.04 -0.04 1.64 1.75 2d54A1 LEU 194 HB3 0.03 -0.07 0.09 -0.04 1.64 1.66 2d54A1 LEU 194 HG 0.05 0.12 0.01 -0.04 1.64 1.77 2d54A1 LEU 194 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.75 2d54A1 LEU 194 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2d54A1 ALA 195 H 0.03 0.20 -1.02 -0.55 8.40 7.06 2d54A1 ALA 195 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 2d54A1 ALA 195 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2d54A1 GLU 196 H 0.03 0.34 -0.06 -0.55 8.60 8.37 2d54A1 GLU 196 HA 0.02 0.12 0.79 -0.75 4.29 4.47 2d54A1 GLU 196 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 2d54A1 GLU 196 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 2d54A1 GLU 196 HG2 0.02 -0.08 0.03 -0.04 2.34 2.28 2d54A1 GLU 196 HG3 0.02 -0.00 0.11 -0.04 2.34 2.43 2d54A1 PRO 197 HA 0.04 0.02 0.45 -0.51 4.44 4.44 2d54A1 PRO 197 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 2d54A1 PRO 197 HB3 0.02 -0.05 0.12 -0.04 2.02 2.06 2d54A1 PRO 197 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 2d54A1 PRO 197 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2d54A1 PRO 197 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2d54A1 PRO 197 HD3 0.02 0.21 0.25 -0.04 3.65 4.08 2d54A1 ILE 198 H 0.07 0.10 0.20 -0.55 8.25 8.07 2d54A1 ILE 198 HA 0.09 0.22 0.78 -0.75 4.18 4.51 2d54A1 ILE 198 HB 0.17 -0.06 0.07 -0.04 1.89 2.03 2d54A1 ILE 198 HG12 0.10 -0.05 0.06 -0.04 1.49 1.56 2d54A1 ILE 198 HG13 0.12 0.04 -0.31 -0.04 1.21 1.02 2d54A1 ILE 198 HG23 0.11 0.05 -0.07 -0.04 0.93 0.98 2d54A1 ILE 198 HD13 0.21 0.03 -0.15 -0.04 0.88 0.92 2d54A1 GLY 199 H 0.04 -0.03 -0.10 -0.55 8.43 7.80 2d54A1 GLY 199 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2d54A1 GLY 199 HA3 0.03 0.09 0.27 -0.51 4.01 3.90 2d54A1 ASP 200 H 0.04 0.13 0.19 -0.55 8.40 8.20 2d54A1 ASP 200 HA 0.07 0.06 1.02 -0.75 4.63 5.02 2d54A1 ASP 200 HB2 0.07 -0.02 0.02 -0.04 2.71 2.74 2d54A1 ASP 200 HB3 0.16 0.09 -0.04 -0.04 2.70 2.88 2d54A1 LEU 201 H 0.22 0.39 0.36 -0.55 8.37 8.79 2d54A1 LEU 201 HA 0.14 0.19 1.04 -0.75 4.35 4.95 2d54A1 LEU 201 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 2d54A1 LEU 201 HB3 -0.42 0.06 0.00 -0.04 1.64 1.24 2d54A1 LEU 201 HG -0.41 -0.01 -0.03 -0.04 1.64 1.16 2d54A1 LEU 201 HD13 -0.06 0.04 -0.42 -0.04 0.93 0.44 2d54A1 LEU 201 HD23 -1.64 -0.01 -0.03 -0.04 0.89 -0.83 2d54A1 SER 202 H 0.19 0.14 0.18 -0.55 8.46 8.42 2d54A1 SER 202 HA -0.63 0.16 0.61 -0.75 4.49 3.87 2d54A1 SER 202 HB2 -0.16 0.03 0.11 -0.04 3.95 3.89 2d54A1 SER 202 HB3 0.01 -0.05 0.18 -0.04 3.93 4.03 2d54A1 ILE 203 H -0.10 0.64 0.39 -0.55 8.25 8.63 2d54A1 ILE 203 HA 0.01 0.15 1.01 -0.75 4.18 4.60 2d54A1 ILE 203 HB -0.55 -0.04 0.14 -0.04 1.89 1.40 2d54A1 ILE 203 HG12 0.05 0.04 -0.37 -0.04 1.49 1.18 2d54A1 ILE 203 HG13 -0.04 -0.03 -0.35 -0.04 1.21 0.75 2d54A1 ILE 203 HG23 0.08 0.04 -0.11 -0.04 0.93 0.90 2d54A1 ILE 203 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 2d54A1 SER 204 H -0.09 0.26 0.17 -0.55 8.46 8.26 2d54A1 SER 204 HA -0.05 0.22 0.61 -0.75 4.49 4.51 2d54A1 SER 204 HB2 0.07 0.04 -0.05 -0.04 3.95 3.96 2d54A1 SER 204 HB3 -0.07 0.07 -0.32 -0.04 3.93 3.57 2d54A1 ARG 205 H 0.04 0.52 0.31 -0.55 8.46 8.78 2d54A1 ARG 205 HA 0.06 0.20 0.70 -0.75 4.34 4.54 2d54A1 ARG 205 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.83 2d54A1 ARG 205 HB3 0.00 0.07 0.08 -0.04 1.80 1.91 2d54A1 ARG 205 HG2 -0.04 0.10 0.09 -0.04 1.67 1.78 2d54A1 ARG 205 HG3 -0.03 -0.11 -0.36 -0.04 1.67 1.14 2d54A1 ARG 205 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 2d54A1 ARG 205 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.14 2d54A1 PRO 206 HA -0.68 0.19 0.62 -0.51 4.44 4.06 2d54A1 PRO 206 HB2 -0.10 -0.10 0.12 -0.04 2.28 2.16 2d54A1 PRO 206 HB3 -0.18 0.07 0.17 -0.04 2.02 2.04 2d54A1 PRO 206 HG2 -0.01 0.02 0.15 -0.04 2.03 2.15 2d54A1 PRO 206 HG3 -0.14 0.10 0.13 -0.04 2.03 2.07 2d54A1 PRO 206 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2d54A1 PRO 206 HD3 0.04 0.31 0.28 -0.04 3.65 4.24 2d54A1 LYS 207 H -0.21 0.84 0.40 -0.55 8.42 8.90 2d54A1 LYS 207 HA -0.11 0.39 0.29 -0.75 4.32 4.14 2d54A1 LYS 207 HB2 -0.11 0.04 -0.15 -0.04 1.87 1.60 2d54A1 LYS 207 HB3 -0.09 -0.04 0.06 -0.04 1.79 1.68 2d54A1 LYS 207 HG2 -0.07 -0.05 -0.14 -0.04 1.46 1.16 2d54A1 LYS 207 HG3 -0.10 0.03 0.03 -0.04 1.46 1.38 2d54A1 LYS 207 HD2 -0.09 0.13 -0.02 -0.04 1.69 1.68 2d54A1 LYS 207 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 2d54A1 LYS 207 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 2d54A1 LYS 207 HE3 -0.06 0.06 0.03 -0.04 2.99 2.98 2d54A1 SER 208 H -0.09 0.03 -0.30 -0.55 8.46 7.55 2d54A1 SER 208 HA -0.04 0.09 0.31 -0.75 4.49 4.09 2d54A1 SER 208 HB2 -0.02 0.04 0.02 -0.04 3.95 3.95 2d54A1 SER 208 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 2d54A1 ARG 209 H -0.05 0.19 -0.46 -0.55 8.46 7.59 2d54A1 ARG 209 HA 0.01 0.14 0.69 -0.75 4.34 4.43 2d54A1 ARG 209 HB2 -0.00 0.06 0.05 -0.04 1.90 1.97 2d54A1 ARG 209 HB3 0.05 0.03 0.01 -0.04 1.80 1.85 2d54A1 ARG 209 HG2 -0.01 -0.10 -0.02 -0.04 1.67 1.50 2d54A1 ARG 209 HG3 0.04 -0.03 -0.00 -0.04 1.67 1.63 2d54A1 ARG 209 HD2 0.07 0.03 -0.03 -0.04 3.22 3.25 2d54A1 ARG 209 HD3 0.01 0.05 -0.27 -0.04 3.22 2.97 2d54A1 VAL 210 H -0.06 0.52 -0.07 -0.55 8.24 8.08 2d54A1 VAL 210 HA -0.03 0.12 0.81 -0.75 4.13 4.28 2d54A1 VAL 210 HB -0.04 0.04 0.05 -0.04 2.12 2.13 2d54A1 VAL 210 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 2d54A1 VAL 210 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 2d54A1 PRO 211 HA -0.11 0.14 0.64 -0.51 4.44 4.60 2d54A1 PRO 211 HB2 -0.23 -0.04 0.04 -0.04 2.28 2.01 2d54A1 PRO 211 HB3 -0.15 0.18 0.02 -0.04 2.02 2.03 2d54A1 PRO 211 HG2 -1.10 -0.06 -0.05 -0.04 2.03 0.77 2d54A1 PRO 211 HG3 -0.46 0.06 -0.02 -0.04 2.03 1.57 2d54A1 PRO 211 HD2 -0.19 -0.03 0.14 -0.04 3.68 3.56 2d54A1 PRO 211 HD3 -0.13 0.29 -0.26 -0.04 3.65 3.51 2d54A1 TRP 212 H -0.01 0.08 -0.25 -0.55 7.97 7.25 2d54A1 TRP 212 HA -0.14 0.19 0.84 -0.75 4.62 4.76 2d54A1 TRP 212 HB2 -0.19 0.03 -0.02 -0.04 3.23 3.01 2d54A1 TRP 212 HB3 -0.03 -0.03 0.03 -0.04 3.23 3.16 2d54A1 TRP 212 HD1 0.17 0.01 -0.05 -0.04 7.22 7.31 2d54A1 TRP 212 HE1 0.16 0.71 0.19 -0.04 10.20 11.22 2d54A1 TRP 212 HE3 0.07 0.11 0.04 -0.04 7.59 7.77 2d54A1 TRP 212 HZ2 0.11 0.00 -0.12 -0.04 7.44 7.39 2d54A1 TRP 212 HZ3 0.10 0.02 0.01 -0.04 7.13 7.22 2d54A1 TRP 212 HH2 0.10 -0.06 -0.07 -0.04 7.19 7.13 2d54A1 GLY 213 H -0.54 0.37 0.15 -0.55 8.43 7.86 2d54A1 GLY 213 HA2 -1.56 -0.05 0.25 -0.51 4.01 2.14 2d54A1 GLY 213 HA3 -0.48 0.13 0.59 -0.51 4.01 3.74 2d54A1 ILE 214 H -0.43 0.13 0.12 -0.55 8.25 7.52 2d54A1 ILE 214 HA -0.31 0.23 0.81 -0.75 4.18 4.16 2d54A1 ILE 214 HB -0.23 -0.08 0.14 -0.04 1.89 1.68 2d54A1 ILE 214 HG12 -0.25 -0.13 -0.02 -0.04 1.49 1.05 2d54A1 ILE 214 HG13 -0.13 0.03 -0.01 -0.04 1.21 1.06 2d54A1 ILE 214 HG23 -0.21 0.06 -0.06 -0.04 0.93 0.68 2d54A1 ILE 214 HD13 -0.14 0.05 -0.06 -0.04 0.88 0.69 2d54A1 PRO 215 HA -0.25 0.27 0.65 -0.51 4.44 4.60 2d54A1 PRO 215 HB2 -0.21 -0.01 -0.05 -0.04 2.28 1.96 2d54A1 PRO 215 HB3 -0.19 0.11 0.15 -0.04 2.02 2.05 2d54A1 PRO 215 HG2 -0.15 0.00 0.09 -0.04 2.03 1.93 2d54A1 PRO 215 HG3 -0.17 0.08 0.04 -0.04 2.03 1.94 2d54A1 PRO 215 HD2 -0.19 0.06 0.21 -0.04 3.68 3.71 2d54A1 PRO 215 HD3 -0.23 0.25 0.37 -0.04 3.65 4.00 2d54A1 LEU 216 H -0.41 0.41 0.19 -0.55 8.37 8.01 2d54A1 LEU 216 HA -0.77 0.13 0.46 -0.75 4.35 3.42 2d54A1 LEU 216 HB2 -1.09 0.07 0.11 -0.04 1.64 0.69 2d54A1 LEU 216 HB3 -2.38 -0.05 -0.01 -0.04 1.64 -0.83 2d54A1 LEU 216 HG -0.44 0.01 -0.21 -0.04 1.64 0.96 2d54A1 LEU 216 HD13 -0.71 -0.02 -0.12 -0.04 0.93 0.04 2d54A1 LEU 216 HD23 -0.58 0.03 -0.11 -0.04 0.89 0.19 2d54A1 PRO 217 HA -0.25 0.11 0.35 -0.51 4.44 4.14 2d54A1 PRO 217 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.23 2d54A1 PRO 217 HB3 -0.13 0.03 0.08 -0.04 2.02 1.96 2d54A1 PRO 217 HG2 0.11 -0.02 -0.02 -0.04 2.03 2.06 2d54A1 PRO 217 HG3 -0.00 0.19 0.07 -0.04 2.03 2.25 2d54A1 PRO 217 HD2 -1.05 0.03 0.17 -0.04 3.68 2.79 2d54A1 PRO 217 HD3 -0.38 0.19 0.22 -0.04 3.65 3.64 2d54A1 TRP 218 H -1.04 0.07 -0.33 -0.55 7.97 6.12 2d54A1 TRP 218 HA -0.19 0.23 0.75 -0.75 4.62 4.65 2d54A1 TRP 218 HB2 -0.33 0.02 0.08 -0.04 3.23 2.95 2d54A1 TRP 218 HB3 -0.58 0.04 -0.02 -0.04 3.23 2.62 2d54A1 TRP 218 HD1 -0.40 -0.01 -0.27 -0.04 7.22 6.50 2d54A1 TRP 218 HE1 -2.16 -0.05 -0.15 -0.04 10.20 7.79 2d54A1 TRP 218 HE3 -0.57 0.01 -0.10 -0.04 7.59 6.89 2d54A1 TRP 218 HZ2 -0.43 -0.06 -0.13 -0.04 7.44 6.78 2d54A1 TRP 218 HZ3 -0.23 0.07 -0.35 -0.04 7.13 6.58 2d54A1 TRP 218 HH2 -0.27 0.02 -0.07 -0.04 7.19 6.83 2d54A1 ASP 219 H -0.73 0.33 -0.52 -0.55 8.40 6.94 2d54A1 ASP 219 HA -0.11 0.12 0.60 -0.75 4.63 4.48 2d54A1 ASP 219 HB2 -0.09 0.13 -0.31 -0.04 2.71 2.40 2d54A1 ASP 219 HB3 -0.50 -0.06 0.06 -0.04 2.70 2.16 2d54A1 GLU 220 H -0.12 0.21 0.03 -0.55 8.60 8.18 2d54A1 GLU 220 HA -0.19 0.17 0.45 -0.75 4.29 3.96 2d54A1 GLU 220 HB2 -0.09 0.00 0.10 -0.04 2.09 2.06 2d54A1 GLU 220 HB3 -0.08 0.00 0.00 -0.04 1.99 1.88 2d54A1 GLU 220 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 2d54A1 GLU 220 HG3 -0.13 0.00 0.09 -0.04 2.34 2.27 2d54A1 ASN 221 H -0.03 -0.00 -0.60 -0.55 8.53 7.36 2d54A1 ASN 221 HA -0.05 0.15 0.56 -0.75 4.76 4.67 2d54A1 ASN 221 HB2 0.13 0.00 -0.01 -0.04 2.88 2.96 2d54A1 ASN 221 HB3 0.03 -0.05 0.07 -0.04 2.79 2.80 2d54A1 ASN 221 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2d54A1 ASN 221 HD22 0.05 0.00 -0.01 -0.04 7.74 7.74 2d54A1 HIS 222 H -0.01 0.45 -0.19 -0.55 8.41 8.11 2d54A1 HIS 222 HA -0.04 0.11 0.96 -0.75 4.63 4.91 2d54A1 HIS 222 HB2 -0.15 0.06 0.03 -0.04 3.26 3.16 2d54A1 HIS 222 HB3 -0.07 -0.02 -0.12 -0.04 3.20 2.95 2d54A1 HIS 222 HD2 0.16 -0.08 -0.29 -0.04 6.97 6.72 2d54A1 HIS 222 HE1 0.16 0.34 -0.20 -0.04 7.75 7.99 2d54A1 VAL 223 H -0.07 0.66 0.25 -0.55 8.24 8.53 2d54A1 VAL 223 HA -0.19 0.20 0.75 -0.75 4.13 4.14 2d54A1 VAL 223 HB -0.11 0.03 -0.02 -0.04 2.12 1.99 2d54A1 VAL 223 HG13 -0.18 -0.01 -0.43 -0.04 0.97 0.31 2d54A1 VAL 223 HG23 -0.15 0.00 -0.33 -0.04 0.95 0.44 2d54A1 THR 224 H -0.24 0.80 0.20 -0.55 8.28 8.49 2d54A1 THR 224 HA -0.24 0.17 0.54 -0.75 4.39 4.10 2d54A1 THR 224 HB -0.20 -0.16 0.14 -0.04 4.32 4.05 2d54A1 THR 224 HG23 -0.24 0.04 -0.07 -0.04 1.22 0.91 2d54A1 ALA 225 H -0.17 0.67 0.04 -0.55 8.40 8.39 2d54A1 ALA 225 HA 0.01 0.03 0.31 -0.75 4.34 3.93 2d54A1 ALA 225 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.38 2d54A1 VAL 226 H 0.08 0.14 0.16 -0.55 8.24 8.08 2d54A1 VAL 226 HA 0.04 0.09 0.32 -0.75 4.13 3.82 2d54A1 VAL 226 HB 0.12 0.01 0.06 -0.04 2.12 2.27 2d54A1 VAL 226 HG13 0.18 0.02 -0.02 -0.04 0.97 1.11 2d54A1 VAL 226 HG23 0.12 0.00 -0.07 -0.04 0.95 0.97 2d54A1 TRP 227 H 0.33 0.08 -0.24 -0.55 7.97 7.59 2d54A1 TRP 227 HA 0.06 0.06 0.35 -0.75 4.62 4.33 2d54A1 TRP 227 HB2 0.16 0.03 0.06 -0.04 3.23 3.44 2d54A1 TRP 227 HB3 0.09 -0.04 0.08 -0.04 3.23 3.33 2d54A1 TRP 227 HD1 0.19 -0.02 -0.21 -0.04 7.22 7.13 2d54A1 TRP 227 HE1 0.19 0.05 -0.15 -0.04 10.20 10.25 2d54A1 TRP 227 HE3 0.02 -0.08 0.04 -0.04 7.59 7.53 2d54A1 TRP 227 HZ2 0.17 0.06 -0.06 -0.04 7.44 7.57 2d54A1 TRP 227 HZ3 -0.02 0.87 -0.01 -0.04 7.13 7.94 2d54A1 TRP 227 HH2 0.13 0.01 -0.14 -0.04 7.19 7.15 2d54A1 PHE 228 H -0.84 0.12 -0.20 -0.55 8.34 6.88 2d54A1 PHE 228 HA -1.02 0.08 0.34 -0.75 4.62 3.27 2d54A1 PHE 228 HB2 -1.96 -0.04 0.08 -0.04 3.15 1.20 2d54A1 PHE 228 HB3 -0.73 0.07 0.06 -0.04 3.06 2.42 2d54A1 PHE 228 HD2 -0.59 -0.02 -0.17 -0.04 7.28 6.46 2d54A1 PHE 228 HE2 -0.39 0.05 -0.07 -0.04 7.38 6.93 2d54A1 PHE 228 HZ -0.23 0.08 -0.15 -0.04 7.32 6.99 2d54A1 ASP 229 H -0.13 0.41 -0.20 -0.55 8.40 7.94 2d54A1 ASP 229 HA -0.05 0.04 0.32 -0.75 4.63 4.19 2d54A1 ASP 229 HB2 -0.04 0.07 -0.02 -0.04 2.71 2.68 2d54A1 ASP 229 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.76 2d54A1 ALA 230 H -0.08 0.65 -0.09 -0.55 8.40 8.34 2d54A1 ALA 230 HA -0.19 -0.06 0.34 -0.75 4.34 3.68 2d54A1 ALA 230 HB3 -0.11 -0.00 0.07 -0.04 1.41 1.33 2d54A1 LEU 231 H -0.32 0.46 -0.15 -0.55 8.37 7.82 2d54A1 LEU 231 HA -0.89 -0.01 0.35 -0.75 4.35 3.05 2d54A1 LEU 231 HB2 -0.44 0.14 0.12 -0.04 1.64 1.41 2d54A1 LEU 231 HB3 -1.11 0.01 -0.03 -0.04 1.64 0.47 2d54A1 LEU 231 HG 0.05 -0.01 -0.02 -0.04 1.64 1.62 2d54A1 LEU 231 HD13 -0.83 -0.02 -0.05 -0.04 0.93 -0.01 2d54A1 LEU 231 HD23 -0.03 0.14 0.07 -0.04 0.89 1.02 2d54A1 LEU 232 H -0.41 0.43 -0.29 -0.55 8.37 7.56 2d54A1 LEU 232 HA -0.21 0.10 0.35 -0.75 4.35 3.83 2d54A1 LEU 232 HB2 -0.22 0.20 0.07 -0.04 1.64 1.66 2d54A1 LEU 232 HB3 -0.15 -0.13 0.01 -0.04 1.64 1.33 2d54A1 LEU 232 HG -0.20 -0.02 -0.06 -0.04 1.64 1.31 2d54A1 LEU 232 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2d54A1 LEU 232 HD23 -0.64 -0.01 -0.05 -0.04 0.89 0.16 2d54A1 ASN 233 H -0.38 0.59 -0.51 -0.55 8.53 7.68 2d54A1 ASN 233 HA -0.01 -0.06 0.36 -0.75 4.76 4.29 2d54A1 ASN 233 HB2 -0.30 -0.11 -0.03 -0.04 2.88 2.39 2d54A1 ASN 233 HB3 -0.41 0.17 0.10 -0.04 2.79 2.60 2d54A1 ASN 233 HD21 -1.49 -0.03 -0.04 -0.04 7.03 5.42 2d54A1 ASN 233 HD22 -0.85 0.55 0.10 -0.04 7.74 7.50 2d54A1 TYR 234 H -0.47 0.43 -0.25 -0.55 8.29 7.45 2d54A1 TYR 234 HA 0.28 0.04 0.26 -0.75 4.56 4.38 2d54A1 TYR 234 HB2 0.35 0.07 -0.02 -0.04 3.06 3.42 2d54A1 TYR 234 HB3 0.84 0.05 -0.03 -0.04 2.98 3.80 2d54A1 TYR 234 HD2 -0.49 0.01 -0.04 -0.04 7.15 6.59 2d54A1 TYR 234 HE2 -0.44 0.09 -0.05 -0.04 6.85 6.40 2d54A1 VAL 235 H 0.12 0.31 -0.44 -0.55 8.24 7.68 2d54A1 VAL 235 HA 0.18 0.28 0.92 -0.75 4.13 4.76 2d54A1 VAL 235 HB -0.30 -0.03 -0.01 -0.04 2.12 1.74 2d54A1 VAL 235 HG13 -0.64 0.03 -0.18 -0.04 0.97 0.14 2d54A1 VAL 235 HG23 -0.15 -0.00 -0.04 -0.04 0.95 0.72 2d54A1 SER 236 H 0.07 0.55 0.10 -0.55 8.46 8.62 2d54A1 SER 236 HA 0.07 0.03 0.45 -0.75 4.49 4.28 2d54A1 SER 236 HB2 0.09 -0.04 -0.02 -0.04 3.95 3.95 2d54A1 SER 236 HB3 0.04 0.09 0.06 -0.04 3.93 4.08 2d54A1 ALA 237 H 0.15 0.56 -0.25 -0.55 8.40 8.31 2d54A1 ALA 237 HA 0.11 0.00 0.37 -0.75 4.34 4.07 2d54A1 ALA 237 HB3 0.22 0.02 -0.04 -0.04 1.41 1.57 2d54A1 LEU 238 H 0.13 0.25 -0.84 -0.55 8.37 7.37 2d54A1 LEU 238 HA -0.07 0.15 0.58 -0.75 4.35 4.26 2d54A1 LEU 238 HB2 0.25 0.14 -0.04 -0.04 1.64 1.95 2d54A1 LEU 238 HB3 0.16 -0.10 -0.27 -0.04 1.64 1.39 2d54A1 LEU 238 HG 0.19 0.01 -0.22 -0.04 1.64 1.58 2d54A1 LEU 238 HD13 0.30 0.02 -0.07 -0.04 0.93 1.14 2d54A1 LEU 238 HD23 -0.52 0.02 -0.26 -0.04 0.89 0.10 2d54A1 ASP 239 H 0.08 0.37 -0.46 -0.55 8.40 7.83 2d54A1 ASP 239 HA 0.03 0.04 0.29 -0.75 4.63 4.24 2d54A1 ASP 239 HB2 0.03 0.09 -0.12 -0.04 2.71 2.67 2d54A1 ASP 239 HB3 0.01 -0.09 0.20 -0.04 2.70 2.78 2d54A1 TYR 240 H 0.11 0.39 -0.16 -0.55 8.29 8.08 2d54A1 TYR 240 HA -0.31 0.03 0.17 -0.75 4.56 3.70 2d54A1 TYR 240 HB2 -0.32 -0.03 -0.07 -0.04 3.06 2.60 2d54A1 TYR 240 HB3 -0.21 -0.14 -0.09 -0.04 2.98 2.50 2d54A1 TYR 240 HD2 -1.23 -0.05 -0.11 -0.04 7.15 5.72 2d54A1 TYR 240 HE2 -0.31 0.02 -0.11 -0.04 6.85 6.41 2d54A1 PRO 241 HA -1.01 0.10 0.38 -0.51 4.44 3.40 2d54A1 PRO 241 HB2 -0.24 -0.24 0.22 -0.04 2.28 1.98 2d54A1 PRO 241 HB3 -0.35 0.05 0.10 -0.04 2.02 1.78 2d54A1 PRO 241 HG2 -0.19 -0.02 0.01 -0.04 2.03 1.80 2d54A1 PRO 241 HG3 -0.54 0.07 0.04 -0.04 2.03 1.56 2d54A1 PRO 241 HD2 -0.16 0.12 -0.28 -0.04 3.68 3.32 2d54A1 PRO 241 HD3 -0.06 -0.00 -0.06 -0.04 3.65 3.49 2d54A1 GLU 242 H -0.16 0.02 0.10 -0.55 8.60 8.02 2d54A1 GLU 242 HA -0.06 0.21 0.61 -0.75 4.29 4.29 2d54A1 GLU 242 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2d54A1 GLU 242 HB3 -0.07 -0.02 0.07 -0.04 1.99 1.93 2d54A1 GLU 242 HG2 -0.04 0.03 -0.11 -0.04 2.34 2.18 2d54A1 GLU 242 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2d54A1 GLY 243 H -0.04 0.47 -0.21 -0.55 8.43 8.11 2d54A1 GLY 243 HA2 0.02 -0.10 0.38 -0.51 4.01 3.80 2d54A1 GLY 243 HA3 0.05 0.19 0.29 -0.51 4.01 4.03 2d54A1 GLU 244 H 0.03 0.09 0.21 -0.55 8.60 8.39 2d54A1 GLU 244 HA 0.03 0.18 0.55 -0.75 4.29 4.29 2d54A1 GLU 244 HB2 0.02 0.04 0.14 -0.04 2.09 2.24 2d54A1 GLU 244 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 2d54A1 GLU 244 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 2d54A1 GLU 244 HG3 -0.02 0.00 -0.07 -0.04 2.34 2.21 2d54A1 ALA 245 H 0.05 0.05 -0.10 -0.55 8.40 7.85 2d54A1 ALA 245 HA 0.08 0.08 0.37 -0.75 4.34 4.12 2d54A1 ALA 245 HB3 -0.05 0.05 0.05 -0.04 1.41 1.41 2d54A1 TYR 246 H 0.18 0.23 -0.43 -0.55 8.29 7.72 2d54A1 TYR 246 HA 0.15 -0.05 0.34 -0.75 4.56 4.24 2d54A1 TYR 246 HB2 0.10 -0.18 -0.15 -0.04 3.06 2.79 2d54A1 TYR 246 HB3 0.05 0.30 -0.05 -0.04 2.98 3.24 2d54A1 TYR 246 HD2 0.08 0.00 -0.03 -0.04 7.15 7.16 2d54A1 TYR 246 HE2 -0.30 -0.02 -0.06 -0.04 6.85 6.42 2d54A1 ARG 247 H 0.09 0.26 -0.28 -0.55 8.46 7.97 2d54A1 ARG 247 HA -0.17 0.05 0.36 -0.75 4.34 3.83 2d54A1 ARG 247 HB2 0.05 0.02 0.08 -0.04 1.90 2.01 2d54A1 ARG 247 HB3 -0.00 0.02 0.13 -0.04 1.80 1.91 2d54A1 ARG 247 HG2 -0.04 0.05 -0.32 -0.04 1.67 1.31 2d54A1 ARG 247 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 2d54A1 ARG 247 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 2d54A1 ARG 247 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2d54A1 THR 248 H -0.11 0.40 -0.27 -0.55 8.28 7.75 2d54A1 THR 248 HA -0.17 0.08 0.44 -0.75 4.39 3.99 2d54A1 THR 248 HB -0.59 -0.04 0.13 -0.04 4.32 3.78 2d54A1 THR 248 HG23 -0.98 -0.01 -0.21 -0.04 1.22 -0.02 2d54A1 PHE 249 H -0.12 0.59 0.03 -0.55 8.34 8.29 2d54A1 PHE 249 HA 0.11 0.18 0.63 -0.75 4.62 4.79 2d54A1 PHE 249 HB2 -0.45 0.04 -0.00 -0.04 3.15 2.70 2d54A1 PHE 249 HB3 -0.49 -0.07 -0.06 -0.04 3.06 2.40 2d54A1 PHE 249 HD2 -0.15 0.05 -0.10 -0.04 7.28 7.04 2d54A1 PHE 249 HE2 -0.00 0.03 -0.24 -0.04 7.38 7.13 2d54A1 PHE 249 HZ 0.11 -0.01 -0.21 -0.04 7.32 7.17 2d54A1 TRP 250 H 0.14 0.49 -0.03 -0.55 7.97 8.02 2d54A1 TRP 250 HA 0.25 -0.06 0.29 -0.75 4.62 4.35 2d54A1 TRP 250 HB2 -0.09 -0.10 0.12 -0.04 3.23 3.12 2d54A1 TRP 250 HB3 -0.47 0.17 0.04 -0.04 3.23 2.93 2d54A1 TRP 250 HD1 -0.00 0.01 -0.17 -0.04 7.22 7.03 2d54A1 TRP 250 HE1 0.05 0.50 -0.21 -0.04 10.20 10.51 2d54A1 TRP 250 HE3 0.54 0.02 -0.06 -0.04 7.59 8.04 2d54A1 TRP 250 HZ2 0.08 0.06 -0.18 -0.04 7.44 7.36 2d54A1 TRP 250 HZ3 0.68 -0.05 -0.14 -0.04 7.13 7.58 2d54A1 TRP 250 HH2 0.92 -0.08 -0.12 -0.04 7.19 7.87 2d54A1 PRO 251 HA -0.29 0.07 0.40 -0.51 4.44 4.11 2d54A1 PRO 251 HB2 -0.53 0.08 -0.08 -0.04 2.28 1.70 2d54A1 PRO 251 HB3 -0.24 -0.04 0.08 -0.04 2.02 1.77 2d54A1 PRO 251 HG2 -0.09 0.15 0.02 -0.04 2.03 2.07 2d54A1 PRO 251 HG3 -0.07 -0.05 -0.01 -0.04 2.03 1.85 2d54A1 PRO 251 HD2 -0.02 0.24 -0.55 -0.04 3.68 3.31 2d54A1 PRO 251 HD3 -0.05 0.13 -0.07 -0.04 3.65 3.62 2d54A1 HIS 252 H 0.02 0.48 -0.65 -0.55 8.41 7.71 2d54A1 HIS 252 HA 0.07 0.20 0.92 -0.75 4.63 5.06 2d54A1 HIS 252 HB2 0.10 -0.04 -0.05 -0.04 3.26 3.24 2d54A1 HIS 252 HB3 0.08 -0.03 0.18 -0.04 3.20 3.39 2d54A1 HIS 252 HD2 0.14 -0.04 0.02 -0.04 6.97 7.04 2d54A1 HIS 252 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.65 2d54A1 ALA 253 H -0.30 0.43 -0.07 -0.55 8.40 7.91 2d54A1 ALA 253 HA -0.10 0.04 0.40 -0.75 4.34 3.93 2d54A1 ALA 253 HB3 -0.75 -0.03 0.08 -0.04 1.41 0.67 2d54A1 TRP 254 H -0.28 0.40 0.33 -0.55 7.97 7.87 2d54A1 TRP 254 HA -0.23 0.18 1.00 -0.75 4.62 4.82 2d54A1 TRP 254 HB2 -0.48 0.16 0.43 -0.04 3.23 3.30 2d54A1 TRP 254 HB3 -0.21 -0.09 0.06 -0.04 3.23 2.94 2d54A1 TRP 254 HD1 -0.08 0.11 -0.46 -0.04 7.22 6.75 2d54A1 TRP 254 HE1 0.19 0.01 -0.01 -0.04 10.20 10.34 2d54A1 TRP 254 HE3 0.02 -0.09 -0.02 -0.04 7.59 7.46 2d54A1 TRP 254 HZ2 0.06 -0.01 0.03 -0.04 7.44 7.48 2d54A1 TRP 254 HZ3 0.07 -0.04 0.01 -0.04 7.13 7.13 2d54A1 TRP 254 HH2 0.01 0.02 0.14 -0.04 7.19 7.32 2d54A1 HIS 255 H -0.22 0.76 0.37 -0.55 8.41 8.78 2d54A1 HIS 255 HA -0.28 0.10 1.00 -0.75 4.63 4.70 2d54A1 HIS 255 HB2 -0.36 -0.00 0.16 -0.04 3.26 3.02 2d54A1 HIS 255 HB3 -0.34 -0.04 -0.08 -0.04 3.20 2.70 2d54A1 HIS 255 HD2 -0.97 0.03 -0.09 -0.04 6.97 5.90 2d54A1 HIS 255 HE1 0.39 -0.00 -0.11 -0.04 7.75 7.98 2d54A1 LEU 256 H -0.04 0.57 0.30 -0.55 8.37 8.65 2d54A1 LEU 256 HA 0.02 0.27 1.08 -0.75 4.35 4.97 2d54A1 LEU 256 HB2 -0.00 0.10 0.33 -0.04 1.64 2.03 2d54A1 LEU 256 HB3 0.06 -0.08 0.10 -0.04 1.64 1.67 2d54A1 LEU 256 HG -0.04 0.02 0.03 -0.04 1.64 1.61 2d54A1 LEU 256 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.71 2d54A1 LEU 256 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.71 2d54A1 ILE 257 H 0.03 0.62 0.35 -0.55 8.25 8.70 2d54A1 ILE 257 HA -0.01 0.12 0.75 -0.75 4.18 4.28 2d54A1 ILE 257 HB -0.21 -0.12 0.09 -0.04 1.89 1.61 2d54A1 ILE 257 HG12 -0.14 0.07 -0.64 -0.04 1.49 0.73 2d54A1 ILE 257 HG13 -0.21 0.00 -0.30 -0.04 1.21 0.66 2d54A1 ILE 257 HG23 -0.68 0.03 -0.40 -0.04 0.93 -0.16 2d54A1 ILE 257 HD13 -0.12 0.05 -0.24 -0.04 0.88 0.52 2d54A1 GLY 258 H 0.04 0.10 0.17 -0.55 8.43 8.20 2d54A1 GLY 258 HA2 -0.04 0.24 0.81 -0.51 4.01 4.51 2d54A1 GLY 258 HA3 0.07 -0.02 0.33 -0.51 4.01 3.88 2d54A1 LYS 259 H -0.22 0.50 0.18 -0.55 8.42 8.33 2d54A1 LYS 259 HA -0.24 0.08 0.31 -0.75 4.32 3.72 2d54A1 LYS 259 HB2 -0.10 0.00 0.08 -0.04 1.87 1.82 2d54A1 LYS 259 HB3 -0.34 0.23 0.14 -0.04 1.79 1.78 2d54A1 LYS 259 HG2 -0.67 -0.04 0.06 -0.04 1.46 0.77 2d54A1 LYS 259 HG3 -0.30 -0.02 -0.22 -0.04 1.46 0.87 2d54A1 LYS 259 HD2 -1.43 -0.04 -0.02 -0.04 1.69 0.15 2d54A1 LYS 259 HD3 -0.25 0.04 -0.03 -0.04 1.68 1.40 2d54A1 LYS 259 HE2 -0.00 0.12 0.04 -0.04 2.99 3.11 2d54A1 LYS 259 HE3 -0.60 -0.17 0.11 -0.04 2.99 2.29 2d54A1 ASP 260 H 0.06 0.01 -0.51 -0.55 8.40 7.41 2d54A1 ASP 260 HA 0.14 0.09 0.35 -0.75 4.63 4.45 2d54A1 ASP 260 HB2 0.15 0.03 -0.07 -0.04 2.71 2.79 2d54A1 ASP 260 HB3 0.23 0.02 0.07 -0.04 2.70 2.98 2d54A1 ILE 261 H 0.04 0.48 -0.37 -0.55 8.25 7.85 2d54A1 ILE 261 HA 0.09 0.20 0.92 -0.75 4.18 4.64 2d54A1 ILE 261 HB 0.25 -0.02 0.15 -0.04 1.89 2.22 2d54A1 ILE 261 HG12 0.05 0.01 0.06 -0.04 1.49 1.57 2d54A1 ILE 261 HG13 -0.04 0.08 -0.08 -0.04 1.21 1.13 2d54A1 ILE 261 HG23 0.15 -0.02 -0.15 -0.04 0.93 0.87 2d54A1 ILE 261 HD13 0.11 -0.00 0.03 -0.04 0.88 0.98 2d54A1 LEU 262 H 0.02 0.50 -0.24 -0.55 8.37 8.11 2d54A1 LEU 262 HA 0.02 0.07 0.34 -0.75 4.35 4.03 2d54A1 LEU 262 HB2 -0.03 0.06 0.14 -0.04 1.64 1.76 2d54A1 LEU 262 HB3 0.02 -0.02 0.12 -0.04 1.64 1.71 2d54A1 LEU 262 HG 0.05 -0.02 -0.23 -0.04 1.64 1.40 2d54A1 LEU 262 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 2d54A1 LEU 262 HD23 0.13 0.02 -0.02 -0.04 0.89 0.98 2d54A1 LYS 263 H -0.03 0.15 -0.08 -0.55 8.42 7.91 2d54A1 LYS 263 HA -0.09 0.11 0.34 -0.75 4.32 3.92 2d54A1 LYS 263 HB2 -0.09 0.05 0.08 -0.04 1.87 1.87 2d54A1 LYS 263 HB3 -0.21 0.01 0.07 -0.04 1.79 1.63 2d54A1 LYS 263 HG2 -1.03 -0.06 -0.28 -0.04 1.46 0.04 2d54A1 LYS 263 HG3 -0.25 0.03 0.00 -0.04 1.46 1.20 2d54A1 LYS 263 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 2d54A1 LYS 263 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2d54A1 LYS 263 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2d54A1 LYS 263 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2d54A1 PRO 264 HA -0.66 -0.02 0.50 -0.51 4.44 3.75 2d54A1 PRO 264 HB2 0.04 0.13 0.01 -0.04 2.28 2.42 2d54A1 PRO 264 HB3 0.18 -0.01 0.07 -0.04 2.02 2.23 2d54A1 PRO 264 HG2 0.07 0.04 0.04 -0.04 2.03 2.14 2d54A1 PRO 264 HG3 -0.12 0.02 0.02 -0.04 2.03 1.91 2d54A1 PRO 264 HD2 0.02 0.16 -0.37 -0.04 3.68 3.45 2d54A1 PRO 264 HD3 -0.15 0.06 0.03 -0.04 3.65 3.55 2d54A1 HIS 265 H 0.18 0.38 -0.35 -0.55 8.41 8.07 2d54A1 HIS 265 HA 0.29 0.08 0.71 -0.75 4.63 4.96 2d54A1 HIS 265 HB2 0.04 0.09 0.05 -0.04 3.26 3.41 2d54A1 HIS 265 HB3 0.07 0.03 -0.07 -0.04 3.20 3.18 2d54A1 HIS 265 HD2 -0.28 0.05 -0.07 -0.04 6.97 6.62 2d54A1 HIS 265 HE1 0.01 -0.09 -0.03 -0.04 7.75 7.59 2d54A1 ALA 266 H 0.15 0.58 0.06 -0.55 8.40 8.65 2d54A1 ALA 266 HA 0.33 0.19 0.70 -0.75 4.34 4.80 2d54A1 ALA 266 HB3 0.12 -0.02 0.02 -0.04 1.41 1.49 2d54A1 VAL 267 H 0.08 0.29 -0.12 -0.55 8.24 7.95 2d54A1 VAL 267 HA 0.19 0.27 1.01 -0.75 4.13 4.84 2d54A1 VAL 267 HB -0.10 0.01 0.13 -0.04 2.12 2.12 2d54A1 VAL 267 HG13 0.27 -0.00 -0.17 -0.04 0.97 1.03 2d54A1 VAL 267 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 2d54A1 PHE 268 H 0.02 0.25 0.13 -0.55 8.34 8.19 2d54A1 PHE 268 HA 0.31 0.04 0.36 -0.75 4.62 4.58 2d54A1 PHE 268 HB2 0.27 0.22 0.28 -0.04 3.15 3.87 2d54A1 PHE 268 HB3 0.54 -0.05 -0.00 -0.04 3.06 3.50 2d54A1 PHE 268 HD2 -0.11 -0.01 -0.06 -0.04 7.28 7.06 2d54A1 PHE 268 HE2 -0.17 0.02 -0.05 -0.04 7.38 7.14 2d54A1 PHE 268 HZ -0.15 0.00 -0.05 -0.04 7.32 7.09 2d54A1 TRP 269 H 0.57 0.59 0.04 -0.55 7.97 8.62 2d54A1 TRP 269 HA 0.18 -0.06 0.33 -0.75 4.62 4.32 2d54A1 TRP 269 HB2 0.10 0.01 0.18 -0.04 3.23 3.48 2d54A1 TRP 269 HB3 0.29 0.26 0.09 -0.04 3.23 3.83 2d54A1 TRP 269 HD1 0.29 0.09 -0.03 -0.04 7.22 7.53 2d54A1 TRP 269 HE1 0.72 0.02 -0.09 -0.04 10.20 10.81 2d54A1 TRP 269 HE3 -0.02 -0.06 -0.01 -0.04 7.59 7.46 2d54A1 TRP 269 HZ2 0.30 0.00 -0.13 -0.04 7.44 7.57 2d54A1 TRP 269 HZ3 -0.28 -0.03 -0.18 -0.04 7.13 6.60 2d54A1 TRP 269 HH2 -0.20 -0.06 -0.13 -0.04 7.19 6.75 2d54A1 PRO 270 HA -0.03 0.06 0.40 -0.51 4.44 4.35 2d54A1 PRO 270 HB2 0.26 0.07 -0.07 -0.04 2.28 2.50 2d54A1 PRO 270 HB3 0.08 0.03 0.00 -0.04 2.02 2.08 2d54A1 PRO 270 HG2 0.22 0.23 -0.20 -0.04 2.03 2.24 2d54A1 PRO 270 HG3 0.20 0.03 -0.05 -0.04 2.03 2.17 2d54A1 PRO 270 HD2 0.37 -0.01 -0.90 -0.04 3.68 3.10 2d54A1 PRO 270 HD3 0.58 0.28 -0.26 -0.04 3.65 4.20 2d54A1 THR 271 H 0.35 0.46 -0.28 -0.55 8.28 8.25 2d54A1 THR 271 HA 0.11 0.04 0.42 -0.75 4.39 4.21 2d54A1 THR 271 HB 0.34 -0.07 0.07 -0.04 4.32 4.62 2d54A1 THR 271 HG23 0.42 0.10 -0.00 -0.04 1.22 1.69 2d54A1 MET 272 H 0.21 0.48 -0.18 -0.55 8.47 8.43 2d54A1 MET 272 HA -0.10 -0.02 0.40 -0.75 4.52 4.05 2d54A1 MET 272 HB2 0.17 0.17 0.12 -0.04 2.15 2.56 2d54A1 MET 272 HB3 -0.13 -0.05 -0.08 -0.04 2.03 1.73 2d54A1 MET 272 HG2 -0.10 -0.07 -0.04 -0.04 2.63 2.38 2d54A1 MET 272 HG3 0.32 0.12 -0.04 -0.04 2.56 2.92 2d54A1 MET 272 HE3 -0.97 0.00 -0.03 -0.04 2.10 1.06 2d54A1 LEU 273 H -0.30 0.55 -0.16 -0.55 8.37 7.92 2d54A1 LEU 273 HA -0.41 -0.04 0.33 -0.75 4.35 3.48 2d54A1 LEU 273 HB2 -0.30 0.09 0.10 -0.04 1.64 1.50 2d54A1 LEU 273 HB3 -0.27 0.30 -0.16 -0.04 1.64 1.47 2d54A1 LEU 273 HG -1.43 0.09 -0.03 -0.04 1.64 0.24 2d54A1 LEU 273 HD13 -0.39 0.02 -0.10 -0.04 0.93 0.42 2d54A1 LEU 273 HD23 -0.94 -0.01 -0.13 -0.04 0.89 -0.23 2d54A1 LYS 274 H -0.37 0.55 -0.11 -0.55 8.42 7.94 2d54A1 LYS 274 HA -0.50 0.06 0.33 -0.75 4.32 3.46 2d54A1 LYS 274 HB2 -1.56 0.06 0.09 -0.04 1.87 0.42 2d54A1 LYS 274 HB3 -0.93 0.02 0.13 -0.04 1.79 0.97 2d54A1 LYS 274 HG2 -1.19 -0.06 -0.03 -0.04 1.46 0.15 2d54A1 LYS 274 HG3 -0.50 0.01 -0.17 -0.04 1.46 0.76 2d54A1 LYS 274 HD2 -0.64 0.02 0.01 -0.04 1.69 1.04 2d54A1 LYS 274 HD3 -1.84 0.01 -0.03 -0.04 1.68 -0.22 2d54A1 LYS 274 HE2 -1.26 -0.04 -0.03 -0.04 2.99 1.61 2d54A1 LYS 274 HE3 -0.41 -0.00 -0.04 -0.04 2.99 2.50 2d54A1 ALA 275 H -0.52 0.57 -0.20 -0.55 8.40 7.70 2d54A1 ALA 275 HA -0.15 0.01 0.33 -0.75 4.34 3.78 2d54A1 ALA 275 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.38 2d54A1 ALA 276 H -0.19 0.49 -0.31 -0.55 8.40 7.84 2d54A1 ALA 276 HA -0.04 0.04 0.56 -0.75 4.34 4.14 2d54A1 ALA 276 HB3 -0.15 -0.04 0.05 -0.04 1.41 1.24 2d54A1 GLY 277 H -0.16 0.40 -0.44 -0.55 8.43 7.69 2d54A1 GLY 277 HA2 -0.09 0.02 0.25 -0.51 4.01 3.68 2d54A1 GLY 277 HA3 -0.03 -0.01 0.46 -0.51 4.01 3.93 2d54A1 ILE 278 H -0.16 0.63 -0.03 -0.55 8.25 8.14 2d54A1 ILE 278 HA 0.04 0.18 0.75 -0.75 4.18 4.40 2d54A1 ILE 278 HB -0.31 -0.10 0.01 -0.04 1.89 1.45 2d54A1 ILE 278 HG12 -0.32 0.05 -0.18 -0.04 1.49 1.00 2d54A1 ILE 278 HG13 -0.25 0.03 -0.42 -0.04 1.21 0.53 2d54A1 ILE 278 HG23 -0.31 0.05 -0.15 -0.04 0.93 0.48 2d54A1 ILE 278 HD13 -0.87 -0.05 -0.11 -0.04 0.88 -0.19 2d54A1 PRO 279 HA 0.10 -0.03 0.32 -0.51 4.44 4.32 2d54A1 PRO 279 HB2 0.33 0.10 -0.08 -0.04 2.28 2.58 2d54A1 PRO 279 HB3 0.13 0.01 0.05 -0.04 2.02 2.16 2d54A1 PRO 279 HG2 0.24 0.04 0.01 -0.04 2.03 2.27 2d54A1 PRO 279 HG3 0.15 0.01 0.01 -0.04 2.03 2.16 2d54A1 PRO 279 HD2 0.46 0.06 0.08 -0.04 3.68 4.24 2d54A1 PRO 279 HD3 0.23 0.19 0.19 -0.04 3.65 4.22 2d54A1 MET 280 H 0.03 0.03 0.10 -0.55 8.47 8.08 2d54A1 MET 280 HA -0.09 -0.01 0.42 -0.75 4.52 4.09 2d54A1 MET 280 HB2 -0.19 -0.05 0.10 -0.04 2.15 1.97 2d54A1 MET 280 HB3 -0.32 0.24 -0.01 -0.04 2.03 1.90 2d54A1 MET 280 HG2 -0.05 -0.02 0.01 -0.04 2.63 2.53 2d54A1 MET 280 HG3 -0.98 -0.01 0.00 -0.04 2.56 1.53 2d54A1 MET 280 HE3 -0.80 0.02 -0.03 -0.04 2.10 1.24 2d54A1 TYR 281 H -0.47 -0.02 0.07 -0.55 8.29 7.32 2d54A1 TYR 281 HA -0.63 0.17 0.49 -0.75 4.56 3.83 2d54A1 TYR 281 HB2 -0.40 0.08 -0.02 -0.04 3.06 2.68 2d54A1 TYR 281 HB3 -0.08 -0.04 -0.01 -0.04 2.98 2.81 2d54A1 TYR 281 HD2 0.16 0.02 -0.37 -0.04 7.15 6.92 2d54A1 TYR 281 HE2 0.24 0.01 -0.15 -0.04 6.85 6.91 2d54A1 ARG 282 H -0.14 0.40 0.18 -0.55 8.46 8.35 2d54A1 ARG 282 HA -0.17 0.09 0.57 -0.75 4.34 4.08 2d54A1 ARG 282 HB2 0.13 0.10 -0.01 -0.04 1.90 2.08 2d54A1 ARG 282 HB3 -0.10 -0.07 0.02 -0.04 1.80 1.61 2d54A1 ARG 282 HG2 -0.03 -0.16 -0.20 -0.04 1.67 1.24 2d54A1 ARG 282 HG3 0.04 0.01 0.07 -0.04 1.67 1.75 2d54A1 ARG 282 HD2 -0.18 -0.17 -0.46 -0.04 3.22 2.37 2d54A1 ARG 282 HD3 -0.20 0.18 -0.07 -0.04 3.22 3.09 2d54A1 HIS 283 H -0.05 0.36 0.24 -0.55 8.41 8.41 2d54A1 HIS 283 HA -0.04 0.34 0.86 -0.75 4.63 5.04 2d54A1 HIS 283 HB2 -1.07 -0.10 0.06 -0.04 3.26 2.11 2d54A1 HIS 283 HB3 -0.51 -0.03 -0.03 -0.04 3.20 2.58 2d54A1 HIS 283 HD2 -0.64 -0.04 -0.18 -0.04 6.97 6.06 2d54A1 HIS 283 HE1 -0.12 -0.12 -0.05 -0.04 7.75 7.41 2d54A1 LEU 284 H 0.10 0.82 0.37 -0.55 8.37 9.11 2d54A1 LEU 284 HA -0.12 0.10 0.87 -0.75 4.35 4.44 2d54A1 LEU 284 HB2 0.03 0.05 -0.04 -0.04 1.64 1.63 2d54A1 LEU 284 HB3 0.14 0.01 0.15 -0.04 1.64 1.91 2d54A1 LEU 284 HG -0.00 -0.08 -0.28 -0.04 1.64 1.23 2d54A1 LEU 284 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.69 2d54A1 LEU 284 HD23 0.16 0.01 -0.22 -0.04 0.89 0.81 2d54A1 ASN 285 H -0.04 0.88 0.31 -0.55 8.53 9.14 2d54A1 ASN 285 HA 0.02 0.06 0.96 -0.75 4.76 5.04 2d54A1 ASN 285 HB2 0.00 -0.04 0.20 -0.04 2.88 3.00 2d54A1 ASN 285 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 2d54A1 ASN 285 HD21 -0.34 0.05 -0.13 -0.04 7.03 6.57 2d54A1 ASN 285 HD22 -0.01 0.07 -0.19 -0.04 7.74 7.57 2d54A1 VAL 286 H 0.01 0.20 0.14 -0.55 8.24 8.04 2d54A1 VAL 286 HA -0.14 0.14 0.74 -0.75 4.13 4.12 2d54A1 VAL 286 HB -0.83 0.01 0.12 -0.04 2.12 1.38 2d54A1 VAL 286 HG13 -0.89 0.01 -0.20 -0.04 0.97 -0.16 2d54A1 VAL 286 HG23 -0.15 0.02 -0.17 -0.04 0.95 0.61 2d54A1 GLY 287 H -0.17 0.76 0.46 -0.55 8.43 8.93 2d54A1 GLY 287 HA2 -1.00 0.06 0.72 -0.51 4.01 3.29 2d54A1 GLY 287 HA3 -0.46 0.05 0.41 -0.51 4.01 3.50 2d54A1 GLY 288 H -0.28 0.04 0.09 -0.55 8.43 7.73 2d54A1 GLY 288 HA2 -0.27 0.13 0.75 -0.51 4.01 4.11 2d54A1 GLY 288 HA3 -0.15 0.12 -0.01 -0.51 4.01 3.46 2d54A1 PHE 289 H -0.17 0.13 0.11 -0.55 8.34 7.86 2d54A1 PHE 289 HA -0.07 0.06 0.60 -0.75 4.62 4.45 2d54A1 PHE 289 HB2 -0.05 0.01 0.08 -0.04 3.15 3.16 2d54A1 PHE 289 HB3 -0.06 0.02 -0.10 -0.04 3.06 2.87 2d54A1 PHE 289 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.23 2d54A1 PHE 289 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2d54A1 PHE 289 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 2d54A1 LEU 290 H 0.04 0.09 0.14 -0.55 8.37 8.09 2d54A1 LEU 290 HA -0.12 0.35 0.87 -0.75 4.35 4.70 2d54A1 LEU 290 HB2 -0.07 -0.18 0.19 -0.04 1.64 1.54 2d54A1 LEU 290 HB3 -0.10 0.08 0.06 -0.04 1.64 1.63 2d54A1 LEU 290 HG -0.19 -0.08 -0.01 -0.04 1.64 1.31 2d54A1 LEU 290 HD13 -0.24 -0.00 -0.04 -0.04 0.93 0.61 2d54A1 LEU 290 HD23 -0.63 0.03 -0.24 -0.04 0.89 0.01 2d54A1 LEU 291 H -0.03 0.57 -0.02 -0.55 8.37 8.34 2d54A1 LEU 291 HA -0.05 -0.08 0.48 -0.75 4.35 3.95 2d54A1 LEU 291 HB2 -0.02 0.01 -0.32 -0.04 1.64 1.27 2d54A1 LEU 291 HB3 -0.02 0.03 -0.39 -0.04 1.64 1.22 2d54A1 LEU 291 HG 0.03 -0.01 -0.28 -0.04 1.64 1.34 2d54A1 LEU 291 HD13 0.01 0.11 -0.20 -0.04 0.93 0.81 2d54A1 LEU 291 HD23 0.03 -0.06 -0.36 -0.04 0.89 0.47 2d54A1 GLY 292 H -0.04 0.54 0.19 -0.55 8.43 8.57 2d54A1 GLY 292 HA2 -0.02 0.12 0.58 -0.51 4.01 4.18 2d54A1 GLY 292 HA3 -0.03 0.04 0.44 -0.51 4.01 3.95 2d54A1 PRO 293 HA -0.00 0.12 0.38 -0.51 4.44 4.43 2d54A1 PRO 293 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 2d54A1 PRO 293 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 2d54A1 PRO 293 HG2 -0.01 0.01 0.14 -0.04 2.03 2.14 2d54A1 PRO 293 HG3 -0.00 0.04 0.28 -0.04 2.03 2.30 2d54A1 PRO 293 HD2 -0.01 0.04 0.28 -0.04 3.68 3.95 2d54A1 PRO 293 HD3 -0.01 0.17 0.28 -0.04 3.65 4.04 2d54A1 ASP 294 H -0.01 0.08 -0.20 -0.55 8.40 7.72 2d54A1 ASP 294 HA -0.01 0.15 0.42 -0.75 4.63 4.44 2d54A1 ASP 294 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 2d54A1 ASP 294 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 2d54A1 GLY 295 H -0.01 0.49 -0.60 -0.55 8.43 7.76 2d54A1 GLY 295 HA2 -0.01 0.04 0.21 -0.51 4.01 3.74 2d54A1 GLY 295 HA3 -0.01 0.15 0.56 -0.51 4.01 4.21 2d54A1 ARG 296 H -0.02 -0.02 -0.34 -0.55 8.46 7.53 2d54A1 ARG 296 HA -0.02 0.21 0.77 -0.75 4.34 4.55 2d54A1 ARG 296 HB2 -0.03 -0.06 -0.07 -0.04 1.90 1.70 2d54A1 ARG 296 HB3 -0.03 0.01 0.03 -0.04 1.80 1.77 2d54A1 ARG 296 HG2 -0.01 0.07 -0.16 -0.04 1.67 1.53 2d54A1 ARG 296 HG3 -0.01 0.05 -0.19 -0.04 1.67 1.47 2d54A1 ARG 296 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 2d54A1 ARG 296 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2d54A1 LYS 297 H -0.05 0.15 0.10 -0.55 8.42 8.06 2d54A1 LYS 297 HA -0.13 0.01 0.39 -0.75 4.32 3.84 2d54A1 LYS 297 HB2 -0.13 0.00 0.06 -0.04 1.87 1.76 2d54A1 LYS 297 HB3 -0.28 0.04 0.02 -0.04 1.79 1.53 2d54A1 LYS 297 HG2 -0.21 -0.01 0.02 -0.04 1.46 1.21 2d54A1 LYS 297 HG3 -0.06 0.02 0.08 -0.04 1.46 1.46 2d54A1 LYS 297 HD2 -0.14 0.02 0.02 -0.04 1.69 1.54 2d54A1 LYS 297 HD3 -0.54 -0.02 0.01 -0.04 1.68 1.10 2d54A1 LYS 297 HE2 0.26 -0.03 0.01 -0.04 2.99 3.20 2d54A1 LYS 297 HE3 0.07 0.04 0.02 -0.04 2.99 3.08 2d54A1 MET 298 H -0.14 0.14 0.21 -0.55 8.47 8.13 2d54A1 MET 298 HA -0.07 0.06 0.40 -0.75 4.52 4.15 2d54A1 MET 298 HB2 -0.13 0.03 0.22 -0.04 2.15 2.22 2d54A1 MET 298 HB3 -0.10 -0.09 -0.03 -0.04 2.03 1.77 2d54A1 MET 298 HG2 -0.05 0.18 0.09 -0.04 2.63 2.82 2d54A1 MET 298 HG3 -0.06 0.03 0.06 -0.04 2.56 2.55 2d54A1 MET 298 HE3 -0.06 0.00 0.12 -0.04 2.10 2.12 2d54A1 SER 299 H -0.06 0.17 0.11 -0.55 8.46 8.13 2d54A1 SER 299 HA -0.07 0.12 0.58 -0.75 4.49 4.37 2d54A1 SER 299 HB2 -0.07 0.23 -0.26 -0.04 3.95 3.80 2d54A1 SER 299 HB3 -0.05 -0.03 -0.02 -0.04 3.93 3.79 2d54A1 LYS 300 H -0.03 0.25 0.16 -0.55 8.42 8.25 2d54A1 LYS 300 HA -0.02 0.04 0.48 -0.75 4.32 4.07 2d54A1 LYS 300 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 2d54A1 LYS 300 HB3 -0.01 0.02 0.15 -0.04 1.79 1.91 2d54A1 LYS 300 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.49 2d54A1 LYS 300 HG3 -0.00 0.05 0.03 -0.04 1.46 1.49 2d54A1 LYS 300 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 2d54A1 LYS 300 HD3 -0.01 0.02 -0.67 -0.04 1.68 0.98 2d54A1 LYS 300 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 2d54A1 LYS 300 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2d54A1 THR 301 H -0.02 0.07 -0.14 -0.55 8.28 7.64 2d54A1 THR 301 HA -0.01 0.14 0.38 -0.75 4.39 4.14 2d54A1 THR 301 HB -0.01 0.08 0.08 -0.04 4.32 4.42 2d54A1 THR 301 HG23 -0.02 -0.01 0.05 -0.04 1.22 1.20 2d54A1 LEU 302 H -0.03 0.09 -0.43 -0.55 8.37 7.46 2d54A1 LEU 302 HA -0.02 0.20 0.65 -0.75 4.35 4.43 2d54A1 LEU 302 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.56 2d54A1 LEU 302 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 2d54A1 LEU 302 HG -0.03 -0.10 -0.07 -0.04 1.64 1.40 2d54A1 LEU 302 HD13 -0.03 0.05 -0.05 -0.04 0.93 0.86 2d54A1 LEU 302 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.76 2d54A1 GLY 303 H -0.02 0.22 -0.23 -0.55 8.43 7.85 2d54A1 GLY 303 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.85 2d54A1 GLY 303 HA3 -0.01 0.11 0.41 -0.51 4.01 4.01 2d54A1 ASN 304 H -0.02 0.11 -0.13 -0.55 8.53 7.95 2d54A1 ASN 304 HA -0.01 0.26 0.84 -0.75 4.76 5.10 2d54A1 ASN 304 HB2 -0.02 -0.14 0.19 -0.04 2.88 2.86 2d54A1 ASN 304 HB3 -0.02 0.18 -0.13 -0.04 2.79 2.78 2d54A1 ASN 304 HD21 -0.05 0.31 -0.44 -0.04 7.03 6.82 2d54A1 ASN 304 HD22 -0.03 -0.13 -0.08 -0.04 7.74 7.46 2d54A1 VAL 305 H -0.02 0.12 -0.10 -0.55 8.24 7.69 2d54A1 VAL 305 HA -0.03 0.05 0.58 -0.75 4.13 3.97 2d54A1 VAL 305 HB -0.00 0.06 0.02 -0.04 2.12 2.15 2d54A1 VAL 305 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 2d54A1 VAL 305 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2d54A1 VAL 306 H -0.01 0.19 0.15 -0.55 8.24 8.02 2d54A1 VAL 306 HA 0.01 0.18 0.86 -0.75 4.13 4.43 2d54A1 VAL 306 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 2d54A1 VAL 306 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 2d54A1 VAL 306 HG23 -0.00 0.06 -0.13 -0.04 0.95 0.84 2d54A1 ASP 307 H 0.03 0.22 0.08 -0.55 8.40 8.18 2d54A1 ASP 307 HA 0.06 0.15 0.63 -0.75 4.63 4.71 2d54A1 ASP 307 HB2 0.07 0.10 0.07 -0.04 2.71 2.90 2d54A1 ASP 307 HB3 0.07 -0.02 0.18 -0.04 2.70 2.88 2d54A1 PRO 308 HA -0.05 0.11 0.40 -0.51 4.44 4.39 2d54A1 PRO 308 HB2 -0.38 0.12 -0.07 -0.04 2.28 1.92 2d54A1 PRO 308 HB3 -0.09 0.05 0.06 -0.04 2.02 1.99 2d54A1 PRO 308 HG2 -0.94 0.05 -0.02 -0.04 2.03 1.08 2d54A1 PRO 308 HG3 -0.18 0.02 -0.33 -0.04 2.03 1.50 2d54A1 PRO 308 HD2 0.07 0.12 0.25 -0.04 3.68 4.08 2d54A1 PRO 308 HD3 0.02 0.15 0.30 -0.04 3.65 4.08 2d54A1 PHE 309 H -0.07 0.14 -0.16 -0.55 8.34 7.70 2d54A1 PHE 309 HA 0.07 0.17 0.48 -0.75 4.62 4.58 2d54A1 PHE 309 HB2 0.02 -0.01 0.01 -0.04 3.15 3.13 2d54A1 PHE 309 HB3 0.02 0.09 0.03 -0.04 3.06 3.16 2d54A1 PHE 309 HD2 0.03 0.01 -0.02 -0.04 7.28 7.27 2d54A1 PHE 309 HE2 0.02 0.13 -0.09 -0.04 7.38 7.40 2d54A1 PHE 309 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 2d54A1 ALA 310 H 0.12 0.07 -0.36 -0.55 8.40 7.67 2d54A1 ALA 310 HA 0.09 0.14 0.43 -0.75 4.34 4.24 2d54A1 ALA 310 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 2d54A1 LEU 311 H 0.06 0.34 -0.16 -0.55 8.37 8.07 2d54A1 LEU 311 HA 0.16 0.03 0.38 -0.75 4.35 4.17 2d54A1 LEU 311 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 2d54A1 LEU 311 HB3 0.03 0.04 -0.08 -0.04 1.64 1.59 2d54A1 LEU 311 HG -0.06 -0.01 -0.02 -0.04 1.64 1.50 2d54A1 LEU 311 HD13 0.03 0.05 -0.03 -0.04 0.93 0.94 2d54A1 LEU 311 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2d54A1 LEU 312 H 0.06 0.50 -0.19 -0.55 8.37 8.20 2d54A1 LEU 312 HA 0.10 0.06 0.20 -0.75 4.35 3.96 2d54A1 LEU 312 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 2d54A1 LEU 312 HB3 0.13 0.02 0.07 -0.04 1.64 1.82 2d54A1 LEU 312 HG 0.12 -0.13 -0.16 -0.04 1.64 1.43 2d54A1 LEU 312 HD13 0.16 0.06 -0.15 -0.04 0.93 0.96 2d54A1 LEU 312 HD23 0.14 0.02 -0.23 -0.04 0.89 0.79 2d54A1 GLU 313 H 0.10 0.38 -0.43 -0.55 8.60 8.10 2d54A1 GLU 313 HA 0.05 0.02 0.34 -0.75 4.29 3.95 2d54A1 GLU 313 HB2 0.08 0.13 0.18 -0.04 2.09 2.43 2d54A1 GLU 313 HB3 0.04 0.07 0.15 -0.04 1.99 2.22 2d54A1 GLU 313 HG2 0.01 0.03 -0.08 -0.04 2.34 2.25 2d54A1 GLU 313 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 2d54A1 LYS 314 H 0.04 0.37 -0.19 -0.55 8.42 8.08 2d54A1 LYS 314 HA -0.14 0.08 0.53 -0.75 4.32 4.04 2d54A1 LYS 314 HB2 -0.03 -0.01 0.13 -0.04 1.87 1.92 2d54A1 LYS 314 HB3 -0.40 -0.06 0.02 -0.04 1.79 1.32 2d54A1 LYS 314 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 2d54A1 LYS 314 HG3 0.01 0.24 0.12 -0.04 1.46 1.79 2d54A1 LYS 314 HD2 0.14 -0.06 -0.09 -0.04 1.69 1.64 2d54A1 LYS 314 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 2d54A1 LYS 314 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2d54A1 LYS 314 HE3 0.04 0.00 -0.08 -0.04 2.99 2.91 2d54A1 TYR 315 H 0.15 0.66 0.07 -0.55 8.29 8.62 2d54A1 TYR 315 HA -0.21 0.24 0.94 -0.75 4.56 4.77 2d54A1 TYR 315 HB2 -0.12 0.03 -0.02 -0.04 3.06 2.91 2d54A1 TYR 315 HB3 -0.37 -0.04 0.04 -0.04 2.98 2.56 2d54A1 TYR 315 HD2 -0.35 0.09 0.02 -0.04 7.15 6.87 2d54A1 TYR 315 HE2 -0.07 -0.03 -0.01 -0.04 6.85 6.70 2d54A1 GLY 316 H 0.07 0.46 -0.08 -0.55 8.43 8.34 2d54A1 GLY 316 HA2 0.07 0.11 0.40 -0.51 4.01 4.08 2d54A1 GLY 316 HA3 0.09 0.14 0.69 -0.51 4.01 4.43 2d54A1 ARG 317 H 0.11 0.22 0.16 -0.55 8.46 8.39 2d54A1 ARG 317 HA 0.13 0.02 0.42 -0.75 4.34 4.15 2d54A1 ARG 317 HB2 0.12 0.21 0.18 -0.04 1.90 2.38 2d54A1 ARG 317 HB3 0.11 -0.07 0.20 -0.04 1.80 2.00 2d54A1 ARG 317 HG2 0.14 -0.03 -0.40 -0.04 1.67 1.34 2d54A1 ARG 317 HG3 0.14 0.12 -0.10 -0.04 1.67 1.79 2d54A1 ARG 317 HD2 0.10 -0.13 0.00 -0.04 3.22 3.15 2d54A1 ARG 317 HD3 0.11 0.07 -0.09 -0.04 3.22 3.27 2d54A1 ASP 318 H 0.16 0.12 -0.03 -0.55 8.40 8.09 2d54A1 ASP 318 HA 0.19 0.18 0.44 -0.75 4.63 4.69 2d54A1 ASP 318 HB2 0.28 0.05 0.04 -0.04 2.71 3.05 2d54A1 ASP 318 HB3 0.27 0.05 0.03 -0.04 2.70 3.01 2d54A1 ALA 319 H 0.25 0.19 -0.35 -0.55 8.40 7.95 2d54A1 ALA 319 HA 0.34 0.03 0.36 -0.75 4.34 4.32 2d54A1 ALA 319 HB3 0.23 0.04 -0.04 -0.04 1.41 1.60 2d54A1 LEU 320 H 0.17 0.50 -0.22 -0.55 8.37 8.26 2d54A1 LEU 320 HA 0.17 -0.02 0.41 -0.75 4.35 4.15 2d54A1 LEU 320 HB2 0.10 -0.03 -0.06 -0.04 1.64 1.61 2d54A1 LEU 320 HB3 0.13 0.17 0.12 -0.04 1.64 2.02 2d54A1 LEU 320 HG 0.12 0.04 -0.27 -0.04 1.64 1.50 2d54A1 LEU 320 HD13 0.15 -0.04 -0.03 -0.04 0.93 0.96 2d54A1 LEU 320 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2d54A1 ARG 321 H 0.17 0.67 0.03 -0.55 8.46 8.78 2d54A1 ARG 321 HA 0.11 -0.06 0.38 -0.75 4.34 4.01 2d54A1 ARG 321 HB2 0.18 0.07 0.21 -0.04 1.90 2.33 2d54A1 ARG 321 HB3 0.14 0.08 0.09 -0.04 1.80 2.07 2d54A1 ARG 321 HG2 0.12 -0.08 0.09 -0.04 1.67 1.75 2d54A1 ARG 321 HG3 0.14 -0.01 0.12 -0.04 1.67 1.87 2d54A1 ARG 321 HD2 0.13 0.20 0.04 -0.04 3.22 3.55 2d54A1 ARG 321 HD3 0.15 -0.18 -0.08 -0.04 3.22 3.06 2d54A1 TYR 322 H 0.29 0.61 -0.18 -0.55 8.29 8.46 2d54A1 TYR 322 HA 0.07 0.03 0.34 -0.75 4.56 4.24 2d54A1 TYR 322 HB2 0.12 0.04 0.01 -0.04 3.06 3.19 2d54A1 TYR 322 HB3 0.13 0.08 0.08 -0.04 2.98 3.22 2d54A1 TYR 322 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 2d54A1 TYR 322 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 2d54A1 TYR 323 H 0.27 0.47 -0.30 -0.55 8.29 8.18 2d54A1 TYR 323 HA -0.19 -0.00 0.43 -0.75 4.56 4.04 2d54A1 TYR 323 HB2 0.03 0.01 0.12 -0.04 3.06 3.19 2d54A1 TYR 323 HB3 0.02 0.15 0.23 -0.04 2.98 3.34 2d54A1 TYR 323 HD2 -0.03 0.04 -0.04 -0.04 7.15 7.08 2d54A1 TYR 323 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.62 2d54A1 LEU 324 H 0.03 0.68 -0.03 -0.55 8.37 8.50 2d54A1 LEU 324 HA -0.36 -0.03 0.40 -0.75 4.35 3.62 2d54A1 LEU 324 HB2 0.06 0.16 0.10 -0.04 1.64 1.93 2d54A1 LEU 324 HB3 0.25 -0.06 0.01 -0.04 1.64 1.80 2d54A1 LEU 324 HG 0.15 0.12 0.02 -0.04 1.64 1.89 2d54A1 LEU 324 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 2d54A1 LEU 324 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 2d54A1 LEU 325 H -0.12 0.51 -0.26 -0.55 8.37 7.96 2d54A1 LEU 325 HA -0.09 0.05 0.51 -0.75 4.35 4.08 2d54A1 LEU 325 HB2 -0.19 0.09 0.07 -0.04 1.64 1.57 2d54A1 LEU 325 HB3 -0.36 -0.07 -0.04 -0.04 1.64 1.12 2d54A1 LEU 325 HG -0.11 0.06 0.02 -0.04 1.64 1.58 2d54A1 LEU 325 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 2d54A1 LEU 325 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.31 2d54A1 ARG 326 H -0.33 0.44 -0.14 -0.55 8.46 7.87 2d54A1 ARG 326 HA -0.13 0.06 0.60 -0.75 4.34 4.11 2d54A1 ARG 326 HB2 -0.76 0.01 0.06 -0.04 1.90 1.16 2d54A1 ARG 326 HB3 -0.54 0.02 0.12 -0.04 1.80 1.35 2d54A1 ARG 326 HG2 -0.19 -0.05 -0.07 -0.04 1.67 1.32 2d54A1 ARG 326 HG3 -0.11 -0.02 -0.21 -0.04 1.67 1.29 2d54A1 ARG 326 HD2 -0.03 0.03 0.11 -0.04 3.22 3.29 2d54A1 ARG 326 HD3 -0.07 -0.04 -0.06 -0.04 3.22 3.01 2d54A1 GLU 327 H -0.32 0.62 0.01 -0.55 8.60 8.36 2d54A1 GLU 327 HA -0.12 0.09 0.57 -0.75 4.29 4.08 2d54A1 GLU 327 HB2 -0.37 -0.00 0.12 -0.04 2.09 1.80 2d54A1 GLU 327 HB3 -0.59 0.00 -0.02 -0.04 1.99 1.34 2d54A1 GLU 327 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.22 2d54A1 GLU 327 HG3 -0.08 0.03 0.10 -0.04 2.34 2.35 2d54A1 ILE 328 H -0.16 0.27 -0.35 -0.55 8.25 7.47 2d54A1 ILE 328 HA -0.17 0.29 1.08 -0.75 4.18 4.63 2d54A1 ILE 328 HB -0.06 0.14 0.12 -0.04 1.89 2.05 2d54A1 ILE 328 HG12 -0.25 0.06 -0.19 -0.04 1.49 1.07 2d54A1 ILE 328 HG13 -0.32 -0.10 -0.25 -0.04 1.21 0.50 2d54A1 ILE 328 HG23 -0.29 -0.02 -0.24 -0.04 0.93 0.34 2d54A1 ILE 328 HD13 -0.40 -0.04 -0.04 -0.04 0.88 0.37 2d54A1 PRO 329 HA -0.57 -0.02 0.53 -0.51 4.44 3.88 2d54A1 PRO 329 HB2 -0.21 -0.05 0.11 -0.04 2.28 2.09 2d54A1 PRO 329 HB3 -0.57 0.02 0.09 -0.04 2.02 1.51 2d54A1 PRO 329 HG2 -0.22 0.01 0.07 -0.04 2.03 1.85 2d54A1 PRO 329 HG3 -0.54 0.05 -0.01 -0.04 2.03 1.49 2d54A1 PRO 329 HD2 -0.17 0.09 0.19 -0.04 3.68 3.74 2d54A1 PRO 329 HD3 -0.20 0.38 0.17 -0.04 3.65 3.96 2d54A1 TYR 330 H 0.26 0.13 0.31 -0.55 8.29 8.44 2d54A1 TYR 330 HA 0.20 -0.06 0.40 -0.75 4.56 4.34 2d54A1 TYR 330 HB2 0.39 0.01 0.25 -0.04 3.06 3.67 2d54A1 TYR 330 HB3 0.12 0.16 0.27 -0.04 2.98 3.49 2d54A1 TYR 330 HD2 0.11 0.04 -0.08 -0.04 7.15 7.18 2d54A1 TYR 330 HE2 -0.02 -0.07 -0.35 -0.04 6.85 6.36 2d54A1 GLY 331 H -0.39 -0.08 0.27 -0.55 8.43 7.68 2d54A1 GLY 331 HA2 -0.20 0.00 0.46 -0.51 4.01 3.76 2d54A1 GLY 331 HA3 0.03 0.23 0.86 -0.51 4.01 4.63 2d54A1 GLN 332 H -0.09 0.67 -0.11 -0.55 8.47 8.39 2d54A1 GLN 332 HA -0.06 0.04 0.81 -0.75 4.36 4.40 2d54A1 GLN 332 HB2 -0.08 0.04 0.01 -0.04 2.15 2.07 2d54A1 GLN 332 HB3 -0.10 0.06 0.05 -0.04 2.02 1.99 2d54A1 GLN 332 HG2 -0.06 0.04 0.04 -0.04 2.40 2.37 2d54A1 GLN 332 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.25 2d54A1 GLN 332 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.88 2d54A1 GLN 332 HE22 -0.05 -0.02 -0.00 -0.04 7.69 7.57 2d54A1 ASP 333 H -0.06 0.09 0.20 -0.55 8.40 8.08 2d54A1 ASP 333 HA -0.04 0.08 0.50 -0.75 4.63 4.41 2d54A1 ASP 333 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 2d54A1 ASP 333 HB3 0.04 0.01 0.02 -0.04 2.70 2.74 2d54A1 THR 334 H -0.06 0.45 0.38 -0.55 8.28 8.49 2d54A1 THR 334 HA -0.06 0.18 0.86 -0.75 4.39 4.62 2d54A1 THR 334 HB -0.15 -0.11 0.04 -0.04 4.32 4.05 2d54A1 THR 334 HG23 -0.09 0.08 -0.01 -0.04 1.22 1.15 2d54A1 PRO 335 HA -0.03 0.13 0.51 -0.51 4.44 4.54 2d54A1 PRO 335 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.23 2d54A1 PRO 335 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.93 2d54A1 PRO 335 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2d54A1 PRO 335 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 2d54A1 PRO 335 HD2 -0.04 0.16 0.25 -0.04 3.68 4.01 2d54A1 PRO 335 HD3 -0.03 0.11 0.10 -0.04 3.65 3.79 2d54A1 VAL 336 H -0.01 0.68 0.20 -0.55 8.24 8.56 2d54A1 VAL 336 HA 0.12 0.18 0.82 -0.75 4.13 4.50 2d54A1 VAL 336 HB 0.16 -0.09 -0.01 -0.04 2.12 2.14 2d54A1 VAL 336 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.72 2d54A1 VAL 336 HG23 0.01 0.06 -0.08 -0.04 0.95 0.90 2d54A1 SER 337 H 0.12 0.29 0.15 -0.55 8.46 8.48 2d54A1 SER 337 HA -0.01 0.13 0.54 -0.75 4.49 4.40 2d54A1 SER 337 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.97 2d54A1 SER 337 HB3 0.00 0.25 -0.18 -0.04 3.93 3.96 2d54A1 GLU 338 H -0.04 0.24 0.17 -0.55 8.60 8.42 2d54A1 GLU 338 HA -0.20 0.11 0.43 -0.75 4.29 3.88 2d54A1 GLU 338 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 2d54A1 GLU 338 HB3 -0.01 0.04 0.08 -0.04 1.99 2.05 2d54A1 GLU 338 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2d54A1 GLU 338 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 2d54A1 GLU 339 H -0.05 0.10 -0.11 -0.55 8.60 7.98 2d54A1 GLU 339 HA -0.05 0.11 0.39 -0.75 4.29 3.99 2d54A1 GLU 339 HB2 -0.02 0.10 -0.09 -0.04 2.09 2.03 2d54A1 GLU 339 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 2d54A1 GLU 339 HG2 -0.03 -0.12 0.02 -0.04 2.34 2.17 2d54A1 GLU 339 HG3 -0.01 0.12 0.01 -0.04 2.34 2.42 2d54A1 ALA 340 H -0.09 0.07 -0.36 -0.55 8.40 7.48 2d54A1 ALA 340 HA -0.03 0.10 0.47 -0.75 4.34 4.13 2d54A1 ALA 340 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 2d54A1 LEU 341 H -0.49 0.34 -0.14 -0.55 8.37 7.53 2d54A1 LEU 341 HA -0.97 0.08 0.43 -0.75 4.35 3.14 2d54A1 LEU 341 HB2 -1.03 -0.01 0.10 -0.04 1.64 0.65 2d54A1 LEU 341 HB3 -0.69 0.08 0.14 -0.04 1.64 1.13 2d54A1 LEU 341 HG -0.49 0.05 -0.03 -0.04 1.64 1.13 2d54A1 LEU 341 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.48 2d54A1 LEU 341 HD23 -0.60 -0.02 -0.24 -0.04 0.89 -0.01 2d54A1 ARG 342 H -0.35 0.62 -0.06 -0.55 8.46 8.12 2d54A1 ARG 342 HA -0.21 0.04 0.40 -0.75 4.34 3.82 2d54A1 ARG 342 HB2 -0.05 -0.00 0.09 -0.04 1.90 1.90 2d54A1 ARG 342 HB3 -0.05 0.04 0.17 -0.04 1.80 1.92 2d54A1 ARG 342 HG2 0.08 0.00 -0.29 -0.04 1.67 1.43 2d54A1 ARG 342 HG3 0.23 -0.00 0.02 -0.04 1.67 1.87 2d54A1 ARG 342 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.19 2d54A1 ARG 342 HD3 0.08 0.01 -0.04 -0.04 3.22 3.24 2d54A1 THR 343 H -0.06 0.54 -0.14 -0.55 8.28 8.08 2d54A1 THR 343 HA 0.03 0.01 0.41 -0.75 4.39 4.10 2d54A1 THR 343 HB 0.01 0.00 0.12 -0.04 4.32 4.41 2d54A1 THR 343 HG23 -0.00 0.03 0.17 -0.04 1.22 1.38 2d54A1 ARG 344 H -0.00 0.54 -0.18 -0.55 8.46 8.27 2d54A1 ARG 344 HA 0.09 -0.02 0.40 -0.75 4.34 4.06 2d54A1 ARG 344 HB2 0.15 0.10 0.16 -0.04 1.90 2.26 2d54A1 ARG 344 HB3 0.11 0.10 0.17 -0.04 1.80 2.14 2d54A1 ARG 344 HG2 0.27 -0.01 -0.06 -0.04 1.67 1.83 2d54A1 ARG 344 HG3 0.34 -0.09 -0.06 -0.04 1.67 1.83 2d54A1 ARG 344 HD2 0.15 0.02 -0.00 -0.04 3.22 3.35 2d54A1 ARG 344 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.13 2d54A1 TYR 345 H 0.11 0.62 -0.20 -0.55 8.29 8.27 2d54A1 TYR 345 HA -0.02 -0.02 0.43 -0.75 4.56 4.19 2d54A1 TYR 345 HB2 -0.03 0.04 0.10 -0.04 3.06 3.13 2d54A1 TYR 345 HB3 0.01 0.09 0.22 -0.04 2.98 3.26 2d54A1 TYR 345 HD2 0.10 -0.03 -0.03 -0.04 7.15 7.15 2d54A1 TYR 345 HE2 0.22 0.02 -0.05 -0.04 6.85 6.99 2d54A1 GLU 346 H 0.14 0.68 0.02 -0.55 8.60 8.89 2d54A1 GLU 346 HA -0.11 -0.01 0.42 -0.75 4.29 3.84 2d54A1 GLU 346 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 2d54A1 GLU 346 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 2d54A1 GLU 346 HG2 0.23 -0.05 0.05 -0.04 2.34 2.53 2d54A1 GLU 346 HG3 0.21 0.36 0.16 -0.04 2.34 3.03 2d54A1 ALA 347 H -0.01 0.63 -0.15 -0.55 8.40 8.33 2d54A1 ALA 347 HA -0.03 0.04 0.52 -0.75 4.34 4.12 2d54A1 ALA 347 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 2d54A1 ASP 348 H -0.02 0.46 0.11 -0.55 8.40 8.40 2d54A1 ASP 348 HA -0.06 0.03 0.48 -0.75 4.63 4.33 2d54A1 ASP 348 HB2 0.04 0.18 0.16 -0.04 2.71 3.04 2d54A1 ASP 348 HB3 -0.10 -0.01 -0.03 -0.04 2.70 2.52 2d54A1 LEU 349 H -0.35 0.38 0.01 -0.55 8.37 7.87 2d54A1 LEU 349 HA -0.68 0.09 0.75 -0.75 4.35 3.75 2d54A1 LEU 349 HB2 -0.98 0.15 0.21 -0.04 1.64 0.97 2d54A1 LEU 349 HB3 -2.16 -0.02 -0.02 -0.04 1.64 -0.60 2d54A1 LEU 349 HG -0.46 0.01 -0.01 -0.04 1.64 1.14 2d54A1 LEU 349 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 2d54A1 LEU 349 HD23 -0.93 0.01 -0.15 -0.04 0.89 -0.23 2d54A1 ALA 350 H -0.60 0.61 0.13 -0.55 8.40 8.00 2d54A1 ALA 350 HA -0.08 0.04 0.49 -0.75 4.34 4.03 2d54A1 ALA 350 HB3 -0.21 0.03 0.09 -0.04 1.41 1.28 2d54A1 ASP 351 H -0.14 0.35 -0.23 -0.55 8.40 7.83 2d54A1 ASP 351 HA -0.03 0.07 0.69 -0.75 4.63 4.61 2d54A1 ASP 351 HB2 -0.03 0.02 0.14 -0.04 2.71 2.79 2d54A1 ASP 351 HB3 -0.05 0.25 0.34 -0.04 2.70 3.20 2d54A1 ASP 352 H -0.06 0.64 0.13 -0.55 8.40 8.56 2d54A1 ASP 352 HA -0.02 -0.02 0.33 -0.75 4.63 4.17 2d54A1 ASP 352 HB2 -0.07 0.20 0.32 -0.04 2.71 3.11 2d54A1 ASP 352 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 2d54A1 LEU 353 H -0.11 0.36 -0.11 -0.55 8.37 7.97 2d54A1 LEU 353 HA 0.00 0.13 0.78 -0.75 4.35 4.50 2d54A1 LEU 353 HB2 -0.07 0.02 0.09 -0.04 1.64 1.63 2d54A1 LEU 353 HB3 -0.09 0.04 0.21 -0.04 1.64 1.76 2d54A1 LEU 353 HG 0.16 -0.02 -0.19 -0.04 1.64 1.56 2d54A1 LEU 353 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 2d54A1 LEU 353 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.86 2d54A1 GLY 354 H 0.02 0.84 0.09 -0.55 8.43 8.83 2d54A1 GLY 354 HA2 0.18 -0.04 0.38 -0.51 4.01 4.02 2d54A1 GLY 354 HA3 0.20 0.09 0.40 -0.51 4.01 4.18 2d54A1 ASN 355 H 0.02 0.48 -0.10 -0.55 8.53 8.39 2d54A1 ASN 355 HA 0.02 -0.04 0.48 -0.75 4.76 4.47 2d54A1 ASN 355 HB2 0.01 0.07 0.22 -0.04 2.88 3.14 2d54A1 ASN 355 HB3 0.01 0.25 0.11 -0.04 2.79 3.12 2d54A1 ASN 355 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.97 2d54A1 ASN 355 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2d54A1 LEU 356 H 0.02 0.34 -0.44 -0.55 8.37 7.75 2d54A1 LEU 356 HA 0.04 -0.02 0.44 -0.75 4.35 4.05 2d54A1 LEU 356 HB2 0.02 0.10 0.16 -0.04 1.64 1.87 2d54A1 LEU 356 HB3 0.02 0.19 0.18 -0.04 1.64 1.99 2d54A1 LEU 356 HG 0.02 -0.02 -0.22 -0.04 1.64 1.38 2d54A1 LEU 356 HD13 0.05 -0.03 0.02 -0.04 0.93 0.92 2d54A1 LEU 356 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2d54A1 VAL 357 H 0.03 0.50 -0.14 -0.55 8.24 8.08 2d54A1 VAL 357 HA 0.01 0.04 0.41 -0.75 4.13 3.84 2d54A1 VAL 357 HB 0.03 0.11 0.18 -0.04 2.12 2.40 2d54A1 VAL 357 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2d54A1 VAL 357 HG23 0.03 0.06 0.02 -0.04 0.95 1.03 2d54A1 GLN 358 H 0.03 0.51 -0.06 -0.55 8.47 8.40 2d54A1 GLN 358 HA 0.02 0.07 0.44 -0.75 4.36 4.15 2d54A1 GLN 358 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 2d54A1 GLN 358 HB3 0.02 0.08 0.19 -0.04 2.02 2.26 2d54A1 GLN 358 HG2 0.01 -0.03 -0.25 -0.04 2.40 2.10 2d54A1 GLN 358 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2d54A1 GLN 358 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2d54A1 GLN 358 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.57 2d54A1 ARG 359 H 0.02 0.70 -0.06 -0.55 8.46 8.57 2d54A1 ARG 359 HA 0.01 0.02 0.58 -0.75 4.34 4.20 2d54A1 ARG 359 HB2 0.02 -0.08 0.09 -0.04 1.90 1.89 2d54A1 ARG 359 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 2d54A1 ARG 359 HG2 0.03 0.39 0.19 -0.04 1.67 2.24 2d54A1 ARG 359 HG3 0.07 0.01 -0.04 -0.04 1.67 1.66 2d54A1 ARG 359 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.11 2d54A1 ARG 359 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2d54A1 THR 360 H 0.03 0.45 -0.39 -0.55 8.28 7.82 2d54A1 THR 360 HA 0.06 -0.03 0.46 -0.75 4.39 4.13 2d54A1 THR 360 HB 0.01 0.15 0.19 -0.04 4.32 4.63 2d54A1 THR 360 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 2d54A1 ARG 361 H -0.00 0.60 -0.08 -0.55 8.46 8.43 2d54A1 ARG 361 HA -0.13 0.06 0.34 -0.75 4.34 3.85 2d54A1 ARG 361 HB2 0.03 0.09 0.21 -0.04 1.90 2.19 2d54A1 ARG 361 HB3 0.07 -0.03 -0.03 -0.04 1.80 1.77 2d54A1 ARG 361 HG2 -0.07 0.07 0.02 -0.04 1.67 1.64 2d54A1 ARG 361 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2d54A1 ARG 361 HD2 0.00 0.09 -0.03 -0.04 3.22 3.25 2d54A1 ARG 361 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.05 2d54A1 ALA 362 H 0.03 0.50 -0.16 -0.55 8.40 8.23 2d54A1 ALA 362 HA 0.16 0.02 0.37 -0.75 4.34 4.14 2d54A1 ALA 362 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2d54A1 MET 363 H 0.01 0.60 -0.23 -0.55 8.47 8.31 2d54A1 MET 363 HA -0.22 -0.04 0.48 -0.75 4.52 3.98 2d54A1 MET 363 HB2 0.11 0.20 0.18 -0.04 2.15 2.60 2d54A1 MET 363 HB3 0.26 -0.08 -0.00 -0.04 2.03 2.16 2d54A1 MET 363 HG2 0.28 -0.10 0.03 -0.04 2.63 2.80 2d54A1 MET 363 HG3 0.11 0.12 0.09 -0.04 2.56 2.84 2d54A1 MET 363 HE3 0.23 0.01 -0.04 -0.04 2.10 2.25 2d54A1 LEU 364 H -0.07 0.63 -0.26 -0.55 8.37 8.12 2d54A1 LEU 364 HA -0.02 0.01 0.42 -0.75 4.35 4.01 2d54A1 LEU 364 HB2 -0.30 0.19 0.09 -0.04 1.64 1.57 2d54A1 LEU 364 HB3 -0.22 -0.01 -0.14 -0.04 1.64 1.23 2d54A1 LEU 364 HG -0.04 0.18 -0.04 -0.04 1.64 1.69 2d54A1 LEU 364 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2d54A1 LEU 364 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2d54A1 PHE 365 H -0.09 0.53 -0.18 -0.55 8.34 8.05 2d54A1 PHE 365 HA -0.05 -0.08 0.53 -0.75 4.62 4.26 2d54A1 PHE 365 HB2 -0.09 0.16 0.17 -0.04 3.15 3.34 2d54A1 PHE 365 HB3 -0.08 -0.07 0.00 -0.04 3.06 2.88 2d54A1 PHE 365 HD2 -0.04 -0.07 -0.04 -0.04 7.28 7.09 2d54A1 PHE 365 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 2d54A1 PHE 365 HZ -0.02 0.21 -0.10 -0.04 7.32 7.37 2d54A1 ARG 366 H -0.18 0.39 -0.14 -0.55 8.46 7.98 2d54A1 ARG 366 HA -0.24 0.07 0.57 -0.75 4.34 3.98 2d54A1 ARG 366 HB2 -0.94 0.03 0.16 -0.04 1.90 1.12 2d54A1 ARG 366 HB3 -1.26 -0.05 -0.01 -0.04 1.80 0.44 2d54A1 ARG 366 HG2 -0.25 -0.05 0.02 -0.04 1.67 1.35 2d54A1 ARG 366 HG3 -0.21 0.14 0.04 -0.04 1.67 1.59 2d54A1 ARG 366 HD2 -0.18 -0.04 -0.03 -0.04 3.22 2.92 2d54A1 ARG 366 HD3 -0.31 -0.01 -0.09 -0.04 3.22 2.77 2d54A1 PHE 367 H -0.26 0.68 -0.02 -0.55 8.34 8.18 2d54A1 PHE 367 HA -0.51 0.21 1.02 -0.75 4.62 4.58 2d54A1 PHE 367 HB2 -0.09 0.09 -0.02 -0.04 3.15 3.09 2d54A1 PHE 367 HB3 -0.26 -0.07 0.10 -0.04 3.06 2.80 2d54A1 PHE 367 HD2 -0.98 0.08 -0.10 -0.04 7.28 6.24 2d54A1 PHE 367 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2d54A1 PHE 367 HZ 0.11 -0.02 0.00 -0.04 7.32 7.37 2d54A1 ALA 368 H 0.02 0.30 -0.12 -0.55 8.40 8.06 2d54A1 ALA 368 HA 0.13 0.13 0.81 -0.75 4.34 4.65 2d54A1 ALA 368 HB3 0.06 0.02 0.08 -0.04 1.41 1.54 2d54A1 GLU 369 H 0.07 0.12 -0.08 -0.55 8.60 8.17 2d54A1 GLU 369 HA 0.08 0.03 0.31 -0.75 4.29 3.95 2d54A1 GLU 369 HB2 0.08 -0.07 -0.12 -0.04 2.09 1.94 2d54A1 GLU 369 HB3 0.06 0.23 -0.14 -0.04 1.99 2.09 2d54A1 GLU 369 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 2d54A1 GLU 369 HG3 0.06 0.04 0.16 -0.04 2.34 2.56 2d54A1 GLY 370 H 0.03 0.28 -0.09 -0.55 8.43 8.11 2d54A1 GLY 370 HA2 -0.46 -0.05 -0.05 -0.51 4.01 2.94 2d54A1 GLY 370 HA3 0.17 -0.01 0.30 -0.51 4.01 3.96 2d54A1 ARG 371 H -0.06 0.38 -0.35 -0.55 8.46 7.88 2d54A1 ARG 371 HA -0.08 0.02 0.74 -0.75 4.34 4.27 2d54A1 ARG 371 HB2 0.00 0.10 -0.34 -0.04 1.90 1.63 2d54A1 ARG 371 HB3 -0.00 -0.09 -0.22 -0.04 1.80 1.44 2d54A1 ARG 371 HG2 0.02 0.15 -0.25 -0.04 1.67 1.55 2d54A1 ARG 371 HG3 0.02 0.21 -0.16 -0.04 1.67 1.70 2d54A1 ARG 371 HD2 0.03 -0.12 -0.12 -0.04 3.22 2.97 2d54A1 ARG 371 HD3 0.03 0.08 -0.23 -0.04 3.22 3.05 2d54A1 ILE 372 H -0.01 0.67 0.18 -0.55 8.25 8.54 2d54A1 ILE 372 HA 0.03 0.01 0.51 -0.75 4.18 3.97 2d54A1 ILE 372 HB 0.04 -0.05 0.26 -0.04 1.89 2.10 2d54A1 ILE 372 HG12 -0.04 -0.10 -0.01 -0.04 1.49 1.30 2d54A1 ILE 372 HG13 -0.03 0.10 0.06 -0.04 1.21 1.30 2d54A1 ILE 372 HG23 0.14 0.02 -0.21 -0.04 0.93 0.84 2d54A1 ILE 372 HD13 -0.04 0.05 -0.01 -0.04 0.88 0.85 2d54A1 PRO 373 HA 0.07 0.05 0.40 -0.51 4.44 4.45 2d54A1 PRO 373 HB2 0.17 0.10 -0.00 -0.04 2.28 2.51 2d54A1 PRO 373 HB3 0.10 -0.10 0.12 -0.04 2.02 2.10 2d54A1 PRO 373 HG2 0.15 -0.02 0.13 -0.04 2.03 2.24 2d54A1 PRO 373 HG3 0.10 0.08 0.09 -0.04 2.03 2.26 2d54A1 PRO 373 HD2 0.20 -0.00 0.10 -0.04 3.68 3.93 2d54A1 PRO 373 HD3 0.07 0.21 0.27 -0.04 3.65 4.15 2d54A1 GLU 374 H 0.01 0.01 0.11 -0.55 8.60 8.19 2d54A1 GLU 374 HA -0.08 0.12 0.46 -0.75 4.29 4.03 2d54A1 GLU 374 HB2 -0.02 -0.08 0.15 -0.04 2.09 2.10 2d54A1 GLU 374 HB3 -0.07 0.02 -0.03 -0.04 1.99 1.87 2d54A1 GLU 374 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 2d54A1 GLU 374 HG3 -0.06 0.07 0.10 -0.04 2.34 2.41 2d54A1 PRO 375 HA -2.23 0.02 0.41 -0.51 4.44 2.13 2d54A1 PRO 375 HB2 -0.19 -0.07 0.04 -0.04 2.28 2.02 2d54A1 PRO 375 HB3 -0.32 -0.03 0.09 -0.04 2.02 1.72 2d54A1 PRO 375 HG2 -0.10 0.03 0.09 -0.04 2.03 2.01 2d54A1 PRO 375 HG3 -0.21 0.26 0.08 -0.04 2.03 2.12 2d54A1 PRO 375 HD2 -0.14 -0.00 0.21 -0.04 3.68 3.71 2d54A1 PRO 375 HD3 -0.13 0.17 0.26 -0.04 3.65 3.91 2d54A1 VAL 376 H -0.25 0.22 0.18 -0.55 8.24 7.84 2d54A1 VAL 376 HA 0.02 0.12 0.72 -0.75 4.13 4.23 2d54A1 VAL 376 HB 0.08 -0.11 0.11 -0.04 2.12 2.17 2d54A1 VAL 376 HG13 -0.00 0.05 -0.17 -0.04 0.97 0.80 2d54A1 VAL 376 HG23 0.27 0.02 -0.03 -0.04 0.95 1.16 2d54A1 ALA 377 H 0.07 0.09 0.11 -0.55 8.40 8.13 2d54A1 ALA 377 HA 0.02 0.06 0.39 -0.75 4.34 4.05 2d54A1 ALA 377 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 2d54A1 GLY 378 H -0.83 0.11 0.18 -0.55 8.43 7.34 2d54A1 GLY 378 HA2 -0.59 0.23 0.49 -0.51 4.01 3.62 2d54A1 GLY 378 HA3 -2.04 0.01 0.26 -0.51 4.01 1.74 2d54A1 GLU 379 H -0.33 0.04 -0.08 -0.55 8.60 7.68 2d54A1 GLU 379 HA -0.15 0.06 0.30 -0.75 4.29 3.75 2d54A1 GLU 379 HB2 -0.08 0.17 -0.12 -0.04 2.09 2.02 2d54A1 GLU 379 HB3 -0.05 0.00 0.16 -0.04 1.99 2.06 2d54A1 GLU 379 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 2d54A1 GLU 379 HG3 -0.07 0.01 -0.29 -0.04 2.34 1.94 2d54A1 GLU 380 H -0.08 0.19 0.23 -0.55 8.60 8.40 2d54A1 GLU 380 HA -0.07 0.06 0.41 -0.75 4.29 3.94 2d54A1 GLU 380 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 2d54A1 GLU 380 HB3 -0.00 0.04 0.08 -0.04 1.99 2.06 2d54A1 GLU 380 HG2 0.08 0.05 0.05 -0.04 2.34 2.47 2d54A1 GLU 380 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 2d54A1 LEU 381 H -0.31 0.54 -0.20 -0.55 8.37 7.84 2d54A1 LEU 381 HA 0.00 0.16 0.70 -0.75 4.35 4.46 2d54A1 LEU 381 HB2 -0.32 0.16 0.12 -0.04 1.64 1.56 2d54A1 LEU 381 HB3 0.08 -0.01 0.04 -0.04 1.64 1.71 2d54A1 LEU 381 HG -0.15 0.01 0.00 -0.04 1.64 1.46 2d54A1 LEU 381 HD13 -0.35 0.01 -0.15 -0.04 0.93 0.40 2d54A1 LEU 381 HD23 -0.52 0.03 -0.08 -0.04 0.89 0.28 2d54A1 ALA 382 H -0.40 0.36 -0.60 -0.55 8.40 7.21 2d54A1 ALA 382 HA -0.71 0.06 0.32 -0.75 4.34 3.26 2d54A1 ALA 382 HB3 -0.40 -0.01 0.03 -0.04 1.41 0.99 2d54A1 GLU 383 H -0.09 0.23 -0.53 -0.55 8.60 7.66 2d54A1 GLU 383 HA -0.05 0.04 0.30 -0.75 4.29 3.82 2d54A1 GLU 383 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.03 2d54A1 GLU 383 HB3 -0.03 0.01 0.04 -0.04 1.99 1.96 2d54A1 GLU 383 HG2 0.02 0.18 -0.00 -0.04 2.34 2.50 2d54A1 GLU 383 HG3 0.05 0.02 -0.19 -0.04 2.34 2.18 2d54A1 GLY 384 H -0.03 0.53 -0.52 -0.55 8.43 7.86 2d54A1 GLY 384 HA2 -0.72 0.01 0.39 -0.51 4.01 3.17 2d54A1 GLY 384 HA3 -0.50 0.11 0.30 -0.51 4.01 3.41 2d54A1 THR 385 H 0.05 0.48 -0.25 -0.55 8.28 8.01 2d54A1 THR 385 HA 0.03 0.38 0.51 -0.75 4.39 4.56 2d54A1 THR 385 HB 0.07 0.10 -0.11 -0.04 4.32 4.34 2d54A1 THR 385 HG23 0.28 -0.00 -0.20 -0.04 1.22 1.25 2d54A1 GLY 386 H -0.05 0.51 -0.45 -0.55 8.43 7.89 2d54A1 GLY 386 HA2 -0.00 0.10 0.66 -0.51 4.01 4.26 2d54A1 GLY 386 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2d54A1 LEU 387 H -0.07 0.50 -0.21 -0.55 8.37 8.04 2d54A1 LEU 387 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2d54A1 LEU 387 HB2 -0.06 0.18 0.15 -0.04 1.64 1.87 2d54A1 LEU 387 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2d54A1 LEU 387 HG -0.24 0.03 0.13 -0.04 1.64 1.52 2d54A1 LEU 387 HD13 -0.30 -0.00 0.06 -0.04 0.93 0.65 2d54A1 LEU 387 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 2d54A1 ALA 388 H 0.02 0.30 -0.21 -0.55 8.40 7.97 2d54A1 ALA 388 HA 0.20 0.05 0.35 -0.75 4.34 4.18 2d54A1 ALA 388 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 2d54A1 GLY 389 H 0.04 0.19 -0.25 -0.55 8.43 7.86 2d54A1 GLY 389 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 2d54A1 GLY 389 HA3 0.04 0.05 0.27 -0.51 4.01 3.86 2d54A1 ARG 390 H 0.04 0.37 -0.28 -0.55 8.46 8.04 2d54A1 ARG 390 HA 0.01 0.04 0.52 -0.75 4.34 4.16 2d54A1 ARG 390 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 2d54A1 ARG 390 HB3 -0.00 -0.08 0.00 -0.04 1.80 1.68 2d54A1 ARG 390 HG2 0.00 -0.06 0.00 -0.04 1.67 1.57 2d54A1 ARG 390 HG3 0.00 0.15 0.02 -0.04 1.67 1.81 2d54A1 ARG 390 HD2 -0.01 -0.02 -0.14 -0.04 3.22 3.01 2d54A1 ARG 390 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.09 2d54A1 LEU 391 H 0.09 0.64 -0.04 -0.55 8.37 8.52 2d54A1 LEU 391 HA -0.06 0.00 0.55 -0.75 4.35 4.08 2d54A1 LEU 391 HB2 0.28 0.08 0.06 -0.04 1.64 2.02 2d54A1 LEU 391 HB3 -0.16 -0.10 0.06 -0.04 1.64 1.40 2d54A1 LEU 391 HG 0.12 0.29 -0.03 -0.04 1.64 1.97 2d54A1 LEU 391 HD13 0.16 -0.03 -0.04 -0.04 0.93 0.98 2d54A1 LEU 391 HD23 0.00 -0.07 -0.08 -0.04 0.89 0.70 2d54A1 ARG 392 H 0.17 0.53 -0.14 -0.55 8.46 8.47 2d54A1 ARG 392 HA 0.23 -0.01 0.32 -0.75 4.34 4.12 2d54A1 ARG 392 HB2 0.13 0.15 0.13 -0.04 1.90 2.27 2d54A1 ARG 392 HB3 0.15 -0.04 -0.04 -0.04 1.80 1.83 2d54A1 ARG 392 HG2 0.44 -0.06 0.01 -0.04 1.67 2.02 2d54A1 ARG 392 HG3 0.25 0.20 -0.00 -0.04 1.67 2.07 2d54A1 ARG 392 HD2 0.11 -0.00 -0.02 -0.04 3.22 3.27 2d54A1 ARG 392 HD3 0.16 -0.01 -0.03 -0.04 3.22 3.31 2d54A1 PRO 393 HA 0.02 0.06 0.42 -0.51 4.44 4.42 2d54A1 PRO 393 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.18 2d54A1 PRO 393 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2d54A1 PRO 393 HG2 -0.02 0.09 0.03 -0.04 2.03 2.08 2d54A1 PRO 393 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2d54A1 PRO 393 HD2 0.03 0.08 -0.43 -0.04 3.68 3.33 2d54A1 PRO 393 HD3 0.05 0.12 0.09 -0.04 3.65 3.88 2d54A1 LEU 394 H -0.09 0.31 -0.35 -0.55 8.37 7.70 2d54A1 LEU 394 HA -0.15 0.01 0.39 -0.75 4.35 3.85 2d54A1 LEU 394 HB2 -0.14 0.16 0.19 -0.04 1.64 1.80 2d54A1 LEU 394 HB3 -0.22 -0.02 -0.05 -0.04 1.64 1.31 2d54A1 LEU 394 HG -0.18 -0.08 -0.01 -0.04 1.64 1.33 2d54A1 LEU 394 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.78 2d54A1 LEU 394 HD23 -0.09 0.05 -0.10 -0.04 0.89 0.72 2d54A1 VAL 395 H -0.31 0.77 -0.06 -0.55 8.24 8.10 2d54A1 VAL 395 HA -0.34 -0.09 0.27 -0.75 4.13 3.21 2d54A1 VAL 395 HB -0.72 0.18 0.13 -0.04 2.12 1.67 2d54A1 VAL 395 HG13 -0.46 -0.02 -0.16 -0.04 0.97 0.29 2d54A1 VAL 395 HG23 -1.18 0.02 -0.02 -0.04 0.95 -0.27 2d54A1 ARG 396 H -0.10 0.59 -0.11 -0.55 8.46 8.30 2d54A1 ARG 396 HA 0.36 0.04 0.43 -0.75 4.34 4.41 2d54A1 ARG 396 HB2 0.09 0.05 0.10 -0.04 1.90 2.10 2d54A1 ARG 396 HB3 0.27 -0.01 0.04 -0.04 1.80 2.06 2d54A1 ARG 396 HG2 0.27 -0.04 0.00 -0.04 1.67 1.86 2d54A1 ARG 396 HG3 0.11 0.06 0.00 -0.04 1.67 1.81 2d54A1 ARG 396 HD2 0.25 -0.02 -0.03 -0.04 3.22 3.37 2d54A1 ARG 396 HD3 0.37 0.01 0.00 -0.04 3.22 3.55 2d54A1 GLU 397 H -0.12 0.34 -0.55 -0.55 8.60 7.72 2d54A1 GLU 397 HA -0.14 0.17 0.77 -0.75 4.29 4.34 2d54A1 GLU 397 HB2 -0.09 -0.08 0.17 -0.04 2.09 2.04 2d54A1 GLU 397 HB3 -0.07 0.03 0.06 -0.04 1.99 1.96 2d54A1 GLU 397 HG2 -0.14 0.19 0.28 -0.04 2.34 2.62 2d54A1 GLU 397 HG3 -0.15 -0.13 -0.05 -0.04 2.34 1.97 2d54A1 LEU 398 H -0.28 0.45 -0.45 -0.55 8.37 7.54 2d54A1 LEU 398 HA -1.19 0.07 0.35 -0.75 4.35 2.82 2d54A1 LEU 398 HB2 -0.12 0.20 0.13 -0.04 1.64 1.81 2d54A1 LEU 398 HB3 -0.18 -0.14 0.23 -0.04 1.64 1.51 2d54A1 LEU 398 HG -0.19 0.08 -0.37 -0.04 1.64 1.12 2d54A1 LEU 398 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 2d54A1 LEU 398 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2d54A1 LYS 399 H -0.45 0.74 -0.18 -0.55 8.42 7.98 2d54A1 LYS 399 HA -0.14 0.12 0.84 -0.75 4.32 4.39 2d54A1 LYS 399 HB2 -0.26 0.05 0.15 -0.04 1.87 1.77 2d54A1 LYS 399 HB3 -0.34 -0.17 0.18 -0.04 1.79 1.41 2d54A1 LYS 399 HG2 -0.15 0.20 -0.14 -0.04 1.46 1.33 2d54A1 LYS 399 HG3 -0.13 -0.04 0.02 -0.04 1.46 1.27 2d54A1 LYS 399 HD2 0.03 -0.12 0.04 -0.04 1.69 1.60 2d54A1 LYS 399 HD3 0.01 0.13 -0.13 -0.04 1.68 1.64 2d54A1 LYS 399 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2d54A1 LYS 399 HE3 -0.03 0.13 0.00 -0.04 2.99 3.05 2d54A1 PHE 400 H -0.78 0.33 -0.38 -0.55 8.34 6.95 2d54A1 PHE 400 HA -0.28 0.05 0.32 -0.75 4.62 3.95 2d54A1 PHE 400 HB2 -0.18 0.13 0.10 -0.04 3.15 3.16 2d54A1 PHE 400 HB3 -0.63 0.01 0.03 -0.04 3.06 2.43 2d54A1 PHE 400 HD2 -0.10 -0.01 0.05 -0.04 7.28 7.19 2d54A1 PHE 400 HE2 -0.23 0.02 0.05 -0.04 7.38 7.18 2d54A1 PHE 400 HZ -0.15 0.03 0.03 -0.04 7.32 7.19 2d54A1 HIS 401 H 0.34 0.09 -0.12 -0.55 8.41 8.18 2d54A1 HIS 401 HA -0.08 0.15 0.45 -0.75 4.63 4.39 2d54A1 HIS 401 HB2 -0.06 0.14 0.00 -0.04 3.26 3.31 2d54A1 HIS 401 HB3 -0.03 0.15 -0.11 -0.04 3.20 3.16 2d54A1 HIS 401 HD2 -0.03 0.02 -0.11 -0.04 6.97 6.81 2d54A1 HIS 401 HE1 -0.05 0.09 0.09 -0.04 7.75 7.84 2d54A1 VAL 402 H -0.84 0.14 -0.29 -0.55 8.24 6.70 2d54A1 VAL 402 HA -0.21 0.04 0.42 -0.75 4.13 3.63 2d54A1 VAL 402 HB -0.32 0.14 0.09 -0.04 2.12 1.99 2d54A1 VAL 402 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.75 2d54A1 VAL 402 HG23 -0.61 -0.01 0.03 -0.04 0.95 0.31 2d54A1 ALA 403 H -0.21 0.48 -0.16 -0.55 8.40 7.96 2d54A1 ALA 403 HA -0.09 0.01 0.38 -0.75 4.34 3.89 2d54A1 ALA 403 HB3 -0.16 0.04 0.06 -0.04 1.41 1.31 2d54A1 LEU 404 H -0.06 0.61 -0.16 -0.55 8.37 8.21 2d54A1 LEU 404 HA 0.11 0.03 0.42 -0.75 4.35 4.15 2d54A1 LEU 404 HB2 -0.03 0.14 0.08 -0.04 1.64 1.79 2d54A1 LEU 404 HB3 0.13 -0.07 -0.02 -0.04 1.64 1.63 2d54A1 LEU 404 HG -0.09 0.08 -0.02 -0.04 1.64 1.57 2d54A1 LEU 404 HD13 -0.15 0.00 -0.19 -0.04 0.93 0.56 2d54A1 LEU 404 HD23 0.25 -0.01 -0.04 -0.04 0.89 1.04 2d54A1 GLU 405 H -0.01 0.51 -0.21 -0.55 8.60 8.34 2d54A1 GLU 405 HA 0.06 -0.00 0.45 -0.75 4.29 4.04 2d54A1 GLU 405 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2d54A1 GLU 405 HB3 -0.02 0.10 0.20 -0.04 1.99 2.22 2d54A1 GLU 405 HG2 0.02 -0.02 -0.23 -0.04 2.34 2.07 2d54A1 GLU 405 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2d54A1 GLU 406 H 0.00 0.65 -0.12 -0.55 8.60 8.58 2d54A1 GLU 406 HA 0.04 -0.00 0.45 -0.75 4.29 4.02 2d54A1 GLU 406 HB2 0.00 0.17 0.14 -0.04 2.09 2.37 2d54A1 GLU 406 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 2d54A1 GLU 406 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 2d54A1 GLU 406 HG3 -0.02 0.08 0.03 -0.04 2.34 2.39 2d54A1 ALA 407 H 0.08 0.49 -0.21 -0.55 8.40 8.21 2d54A1 ALA 407 HA 0.13 0.02 0.45 -0.75 4.34 4.19 2d54A1 ALA 407 HB3 0.14 0.04 0.06 -0.04 1.41 1.62 2d54A1 MET 408 H 0.11 0.61 -0.16 -0.55 8.47 8.47 2d54A1 MET 408 HA 0.08 0.02 0.48 -0.75 4.52 4.35 2d54A1 MET 408 HB2 0.10 0.13 0.15 -0.04 2.15 2.50 2d54A1 MET 408 HB3 0.07 -0.09 0.03 -0.04 2.03 2.01 2d54A1 MET 408 HG2 0.19 0.20 0.05 -0.04 2.63 3.03 2d54A1 MET 408 HG3 0.21 -0.06 -0.01 -0.04 2.56 2.65 2d54A1 MET 408 HE3 -0.05 0.00 0.02 -0.04 2.10 2.03 2d54A1 ALA 409 H 0.09 0.48 -0.30 -0.55 8.40 8.12 2d54A1 ALA 409 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 2d54A1 ALA 409 HB3 0.07 0.06 0.10 -0.04 1.41 1.60 2d54A1 TYR 410 H 0.20 0.45 -0.31 -0.55 8.29 8.09 2d54A1 TYR 410 HA 0.03 0.01 0.47 -0.75 4.56 4.32 2d54A1 TYR 410 HB2 0.04 0.03 0.14 -0.04 3.06 3.23 2d54A1 TYR 410 HB3 0.05 0.22 0.17 -0.04 2.98 3.38 2d54A1 TYR 410 HD2 0.04 0.02 0.01 -0.04 7.15 7.18 2d54A1 TYR 410 HE2 0.05 0.05 0.09 -0.04 6.85 7.00 2d54A1 VAL 411 H 0.11 0.36 -0.20 -0.55 8.24 7.96 2d54A1 VAL 411 HA -0.10 0.03 0.41 -0.75 4.13 3.72 2d54A1 VAL 411 HB 0.03 0.15 0.18 -0.04 2.12 2.45 2d54A1 VAL 411 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2d54A1 VAL 411 HG23 0.06 0.05 0.03 -0.04 0.95 1.04 2d54A1 LYS 412 H 0.02 0.59 -0.16 -0.55 8.42 8.32 2d54A1 LYS 412 HA 0.01 0.02 0.47 -0.75 4.32 4.06 2d54A1 LYS 412 HB2 0.03 0.17 0.14 -0.04 1.87 2.17 2d54A1 LYS 412 HB3 0.02 -0.08 0.05 -0.04 1.79 1.75 2d54A1 LYS 412 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 2d54A1 LYS 412 HG3 0.03 0.25 0.07 -0.04 1.46 1.76 2d54A1 LYS 412 HD2 0.03 0.01 -0.01 -0.04 1.69 1.69 2d54A1 LYS 412 HD3 0.03 -0.04 0.00 -0.04 1.68 1.62 2d54A1 LYS 412 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2d54A1 LYS 412 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 2d54A1 ALA 413 H -0.02 0.39 -0.43 -0.55 8.40 7.78 2d54A1 ALA 413 HA 0.02 -0.02 0.46 -0.75 4.34 4.04 2d54A1 ALA 413 HB3 -0.01 0.06 0.14 -0.04 1.41 1.55 2d54A1 LEU 414 H -0.17 0.47 -0.20 -0.55 8.37 7.92 2d54A1 LEU 414 HA -0.08 0.00 0.50 -0.75 4.35 4.02 2d54A1 LEU 414 HB2 -0.11 0.18 0.18 -0.04 1.64 1.85 2d54A1 LEU 414 HB3 -0.07 -0.05 0.07 -0.04 1.64 1.54 2d54A1 LEU 414 HG -0.71 0.24 0.04 -0.04 1.64 1.17 2d54A1 LEU 414 HD13 -0.17 0.02 -0.13 -0.04 0.93 0.60 2d54A1 LEU 414 HD23 -0.31 -0.02 0.03 -0.04 0.89 0.55 2d54A1 ASN 415 H -0.01 0.48 -0.11 -0.55 8.53 8.34 2d54A1 ASN 415 HA 0.06 0.02 0.45 -0.75 4.76 4.54 2d54A1 ASN 415 HB2 0.02 0.12 0.22 -0.04 2.88 3.20 2d54A1 ASN 415 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.71 2d54A1 ASN 415 HD21 0.00 0.42 0.12 -0.04 7.03 7.54 2d54A1 ASN 415 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2d54A1 ARG 416 H 0.04 0.59 -0.14 -0.55 8.46 8.40 2d54A1 ARG 416 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 2d54A1 ARG 416 HB2 0.04 0.18 0.17 -0.04 1.90 2.25 2d54A1 ARG 416 HB3 0.06 0.12 0.13 -0.04 1.80 2.07 2d54A1 ARG 416 HG2 0.05 -0.03 -0.08 -0.04 1.67 1.57 2d54A1 ARG 416 HG3 0.04 -0.05 0.03 -0.04 1.67 1.65 2d54A1 ARG 416 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 2d54A1 ARG 416 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2d54A1 TYR 417 H 0.15 0.48 -0.33 -0.55 8.29 8.05 2d54A1 TYR 417 HA -0.01 -0.02 0.40 -0.75 4.56 4.17 2d54A1 TYR 417 HB2 -0.02 0.13 0.15 -0.04 3.06 3.28 2d54A1 TYR 417 HB3 -0.01 0.15 0.17 -0.04 2.98 3.25 2d54A1 TYR 417 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 2d54A1 TYR 417 HE2 0.01 -0.01 0.04 -0.04 6.85 6.84 2d54A1 ILE 418 H 0.13 0.52 -0.11 -0.55 8.25 8.24 2d54A1 ILE 418 HA -0.07 -0.01 0.44 -0.75 4.18 3.78 2d54A1 ILE 418 HB 0.14 0.12 0.19 -0.04 1.89 2.31 2d54A1 ILE 418 HG12 0.14 -0.06 0.05 -0.04 1.49 1.58 2d54A1 ILE 418 HG13 0.15 0.29 0.17 -0.04 1.21 1.77 2d54A1 ILE 418 HG23 0.28 -0.02 -0.08 -0.04 0.93 1.07 2d54A1 ILE 418 HD13 0.13 -0.01 0.01 -0.04 0.88 0.96 2d54A1 ASN 419 H 0.09 0.55 -0.03 -0.55 8.53 8.59 2d54A1 ASN 419 HA 0.25 -0.03 0.37 -0.75 4.76 4.61 2d54A1 ASN 419 HB2 0.07 0.10 0.06 -0.04 2.88 3.07 2d54A1 ASN 419 HB3 0.11 -0.05 0.05 -0.04 2.79 2.86 2d54A1 ASN 419 HD21 0.09 -0.03 -0.03 -0.04 7.03 7.02 2d54A1 ASN 419 HD22 0.08 -0.03 -0.04 -0.04 7.74 7.71 2d54A1 GLU 420 H -0.07 0.25 -0.67 -0.55 8.60 7.57 2d54A1 GLU 420 HA -0.07 0.02 0.56 -0.75 4.29 4.04 2d54A1 GLU 420 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 2d54A1 GLU 420 HB3 -0.16 0.10 0.26 -0.04 1.99 2.15 2d54A1 GLU 420 HG2 -0.13 -0.00 -0.23 -0.04 2.34 1.94 2d54A1 GLU 420 HG3 -0.05 -0.07 0.00 -0.04 2.34 2.19 2d54A1 LYS 421 H -0.36 0.79 0.20 -0.55 8.42 8.50 2d54A1 LYS 421 HA -0.29 0.04 0.53 -0.75 4.32 3.84 2d54A1 LYS 421 HB2 -0.50 0.04 0.10 -0.04 1.87 1.47 2d54A1 LYS 421 HB3 -0.36 -0.08 -0.01 -0.04 1.79 1.30 2d54A1 LYS 421 HG2 -0.90 0.09 0.10 -0.04 1.46 0.70 2d54A1 LYS 421 HG3 -1.28 -0.06 0.02 -0.04 1.46 0.10 2d54A1 LYS 421 HD2 -0.24 -0.03 0.02 -0.04 1.69 1.39 2d54A1 LYS 421 HD3 -0.26 0.05 -0.03 -0.04 1.68 1.39 2d54A1 LYS 421 HE2 -0.19 0.01 -0.01 -0.04 2.99 2.76 2d54A1 LYS 421 HE3 -0.09 -0.04 0.01 -0.04 2.99 2.83 2d54A1 LYS 422 H -0.50 0.87 0.04 -0.55 8.42 8.27 2d54A1 LYS 422 HA -1.87 0.06 0.39 -0.75 4.32 2.14 2d54A1 LYS 422 HB2 -0.57 0.16 -0.14 -0.04 1.87 1.27 2d54A1 LYS 422 HB3 -1.44 -0.20 0.10 -0.04 1.79 0.21 2d54A1 LYS 422 HG2 -0.46 -0.08 -0.00 -0.04 1.46 0.88 2d54A1 LYS 422 HG3 -0.39 0.21 -0.33 -0.04 1.46 0.92 2d54A1 LYS 422 HD2 -0.16 0.04 -0.09 -0.04 1.69 1.45 2d54A1 LYS 422 HD3 -0.04 -0.13 -0.02 -0.04 1.68 1.45 2d54A1 LYS 422 HE2 0.23 -0.11 0.03 -0.04 2.99 3.10 2d54A1 LYS 422 HE3 0.02 0.49 0.12 -0.04 2.99 3.57 2d54A1 PRO 423 HA -0.24 0.06 0.46 -0.51 4.44 4.21 2d54A1 PRO 423 HB2 -0.01 0.08 0.03 -0.04 2.28 2.33 2d54A1 PRO 423 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 2d54A1 PRO 423 HG2 0.34 -0.00 0.04 -0.04 2.03 2.37 2d54A1 PRO 423 HG3 0.17 0.10 0.03 -0.04 2.03 2.29 2d54A1 PRO 423 HD2 -0.66 0.12 0.19 -0.04 3.68 3.30 2d54A1 PRO 423 HD3 -0.25 0.14 0.12 -0.04 3.65 3.63 2d54A1 TRP 424 H -0.34 0.14 -0.30 -0.55 7.97 6.93 2d54A1 TRP 424 HA -0.74 0.13 0.42 -0.75 4.62 3.67 2d54A1 TRP 424 HB2 0.17 0.03 0.06 -0.04 3.23 3.45 2d54A1 TRP 424 HB3 0.29 0.03 0.05 -0.04 3.23 3.56 2d54A1 TRP 424 HD1 0.03 0.00 -0.23 -0.04 7.22 6.98 2d54A1 TRP 424 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 2d54A1 TRP 424 HE3 0.13 0.00 0.01 -0.04 7.59 7.69 2d54A1 TRP 424 HZ2 0.01 0.05 0.00 -0.04 7.44 7.46 2d54A1 TRP 424 HZ3 0.05 0.02 -0.05 -0.04 7.13 7.10 2d54A1 TRP 424 HH2 0.01 -0.00 -0.09 -0.04 7.19 7.07 2d54A1 GLU 425 H -0.54 0.44 -0.37 -0.55 8.60 7.59 2d54A1 GLU 425 HA 0.02 0.13 0.78 -0.75 4.29 4.47 2d54A1 GLU 425 HB2 -0.33 0.26 0.18 -0.04 2.09 2.16 2d54A1 GLU 425 HB3 -0.10 -0.04 0.03 -0.04 1.99 1.84 2d54A1 GLU 425 HG2 -0.21 -0.08 -0.09 -0.04 2.34 1.92 2d54A1 GLU 425 HG3 -0.07 0.04 0.00 -0.04 2.34 2.28 2d54A1 LEU 426 H -0.25 0.41 0.11 -0.55 8.37 8.09 2d54A1 LEU 426 HA -0.10 0.01 0.40 -0.75 4.35 3.89 2d54A1 LEU 426 HB2 -0.14 0.03 0.10 -0.04 1.64 1.58 2d54A1 LEU 426 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 2d54A1 LEU 426 HG -0.24 0.32 0.10 -0.04 1.64 1.77 2d54A1 LEU 426 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.55 2d54A1 LEU 426 HD23 -0.12 -0.03 0.02 -0.04 0.89 0.72 2d54A1 PHE 427 H -0.10 0.40 -0.39 -0.55 8.34 7.70 2d54A1 PHE 427 HA -0.15 -0.06 0.13 -0.75 4.62 3.79 2d54A1 PHE 427 HB2 -0.78 0.16 0.10 -0.04 3.15 2.59 2d54A1 PHE 427 HB3 -0.36 0.05 -0.08 -0.04 3.06 2.64 2d54A1 PHE 427 HD2 -0.00 -0.01 -0.02 -0.04 7.28 7.21 2d54A1 PHE 427 HE2 0.16 0.04 0.05 -0.04 7.38 7.59 2d54A1 PHE 427 HZ 0.16 -0.01 0.04 -0.04 7.32 7.47 2d54A1 LYS 428 H 0.01 0.28 -0.53 -0.55 8.42 7.63 2d54A1 LYS 428 HA 0.00 0.03 0.35 -0.75 4.32 3.95 2d54A1 LYS 428 HB2 -0.01 0.10 0.20 -0.04 1.87 2.12 2d54A1 LYS 428 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 2d54A1 LYS 428 HG2 0.10 -0.04 0.06 -0.04 1.46 1.53 2d54A1 LYS 428 HG3 0.10 0.11 0.12 -0.04 1.46 1.75 2d54A1 LYS 428 HD2 0.04 0.03 0.12 -0.04 1.69 1.84 2d54A1 LYS 428 HD3 0.05 -0.06 0.05 -0.04 1.68 1.67 2d54A1 LYS 428 HE2 0.11 -0.04 0.04 -0.04 2.99 3.06 2d54A1 LYS 428 HE3 0.15 0.11 0.08 -0.04 2.99 3.29 2d54A1 LYS 429 H -0.06 0.18 -0.02 -0.55 8.42 7.97 2d54A1 LYS 429 HA -0.06 0.11 0.61 -0.75 4.32 4.22 2d54A1 LYS 429 HB2 -0.05 0.02 0.02 -0.04 1.87 1.82 2d54A1 LYS 429 HB3 -0.04 -0.04 0.11 -0.04 1.79 1.77 2d54A1 LYS 429 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 2d54A1 LYS 429 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.36 2d54A1 LYS 429 HD2 -0.04 -0.03 0.16 -0.04 1.69 1.74 2d54A1 LYS 429 HD3 -0.05 0.01 0.05 -0.04 1.68 1.64 2d54A1 LYS 429 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2d54A1 LYS 429 HE3 -0.02 0.07 0.03 -0.04 2.99 3.02 2d54A1 GLU 430 H -0.11 0.60 -0.19 -0.55 8.60 8.35 2d54A1 GLU 430 HA -0.11 0.13 0.65 -0.75 4.29 4.20 2d54A1 GLU 430 HB2 -0.06 -0.18 0.08 -0.04 2.09 1.89 2d54A1 GLU 430 HB3 -0.06 0.12 -0.09 -0.04 1.99 1.92 2d54A1 GLU 430 HG2 -0.07 0.05 0.05 -0.04 2.34 2.33 2d54A1 GLU 430 HG3 -0.06 -0.12 0.14 -0.04 2.34 2.26 2d54A1 PRO 431 HA -0.09 0.03 0.48 -0.51 4.44 4.35 2d54A1 PRO 431 HB2 -0.08 0.05 0.04 -0.04 2.28 2.25 2d54A1 PRO 431 HB3 -1.14 0.15 0.17 -0.04 2.02 1.16 2d54A1 PRO 431 HG2 -0.12 -0.15 0.14 -0.04 2.03 1.87 2d54A1 PRO 431 HG3 -0.25 0.09 0.10 -0.04 2.03 1.92 2d54A1 PRO 431 HD2 -0.16 0.09 0.15 -0.04 3.68 3.71 2d54A1 PRO 431 HD3 -0.36 0.40 0.05 -0.04 3.65 3.70 2d54A1 GLU 432 H -0.04 0.18 -0.06 -0.55 8.60 8.13 2d54A1 GLU 432 HA 0.04 0.11 0.37 -0.75 4.29 4.06 2d54A1 GLU 432 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 2d54A1 GLU 432 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 2d54A1 GLU 432 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 2d54A1 GLU 432 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 2d54A1 GLU 433 H -0.02 0.22 -0.40 -0.55 8.60 7.85 2d54A1 GLU 433 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2d54A1 GLU 433 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2d54A1 GLU 433 HB3 -0.04 0.28 0.09 -0.04 1.99 2.28 2d54A1 GLU 433 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 2d54A1 GLU 433 HG3 -0.05 -0.00 -0.17 -0.04 2.34 2.08 2d54A1 ALA 434 H 0.02 0.38 -0.21 -0.55 8.40 8.04 2d54A1 ALA 434 HA -0.03 -0.04 0.50 -0.75 4.34 4.02 2d54A1 ALA 434 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2d54A1 ARG 435 H 0.11 0.48 -0.13 -0.55 8.46 8.37 2d54A1 ARG 435 HA 0.15 0.07 0.49 -0.75 4.34 4.30 2d54A1 ARG 435 HB2 0.10 0.06 0.15 -0.04 1.90 2.16 2d54A1 ARG 435 HB3 0.11 -0.05 0.07 -0.04 1.80 1.89 2d54A1 ARG 435 HG2 0.18 0.06 0.04 -0.04 1.67 1.90 2d54A1 ARG 435 HG3 0.22 0.05 0.02 -0.04 1.67 1.91 2d54A1 ARG 435 HD2 0.10 -0.06 0.05 -0.04 3.22 3.27 2d54A1 ARG 435 HD3 0.16 0.08 0.08 -0.04 3.22 3.49 2d54A1 ALA 436 H 0.08 0.32 -0.33 -0.55 8.40 7.93 2d54A1 ALA 436 HA 0.15 0.12 0.48 -0.75 4.34 4.33 2d54A1 ALA 436 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 2d54A1 VAL 437 H 0.10 0.45 -0.10 -0.55 8.24 8.13 2d54A1 VAL 437 HA 0.28 0.02 0.41 -0.75 4.13 4.09 2d54A1 VAL 437 HB 0.03 0.11 0.14 -0.04 2.12 2.36 2d54A1 VAL 437 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.82 2d54A1 VAL 437 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 2d54A1 LEU 438 H 0.14 0.42 -0.29 -0.55 8.37 8.10 2d54A1 LEU 438 HA 0.13 -0.00 0.43 -0.75 4.35 4.15 2d54A1 LEU 438 HB2 0.14 0.10 0.14 -0.04 1.64 1.99 2d54A1 LEU 438 HB3 0.11 0.02 -0.03 -0.04 1.64 1.69 2d54A1 LEU 438 HG 0.15 0.14 0.05 -0.04 1.64 1.94 2d54A1 LEU 438 HD13 0.22 -0.00 -0.19 -0.04 0.93 0.92 2d54A1 LEU 438 HD23 0.16 -0.03 -0.02 -0.04 0.89 0.96 2d54A1 TYR 439 H 0.25 0.52 -0.21 -0.55 8.29 8.29 2d54A1 TYR 439 HA 0.04 0.05 0.37 -0.75 4.56 4.27 2d54A1 TYR 439 HB2 0.07 0.15 0.03 -0.04 3.06 3.27 2d54A1 TYR 439 HB3 0.12 0.06 0.11 -0.04 2.98 3.24 2d54A1 TYR 439 HD2 0.12 0.13 -0.18 -0.04 7.15 7.18 2d54A1 TYR 439 HE2 -0.09 0.11 -0.08 -0.04 6.85 6.75 2d54A1 ARG 440 H 0.28 0.46 -0.30 -0.55 8.46 8.35 2d54A1 ARG 440 HA 0.49 -0.03 0.36 -0.75 4.34 4.40 2d54A1 ARG 440 HB2 0.22 0.17 0.13 -0.04 1.90 2.37 2d54A1 ARG 440 HB3 0.12 -0.11 0.06 -0.04 1.80 1.83 2d54A1 ARG 440 HG2 0.45 -0.01 -0.00 -0.04 1.67 2.06 2d54A1 ARG 440 HG3 0.30 0.37 0.09 -0.04 1.67 2.39 2d54A1 ARG 440 HD2 0.17 -0.06 -0.00 -0.04 3.22 3.29 2d54A1 ARG 440 HD3 -0.09 0.04 0.06 -0.04 3.22 3.20 2d54A1 VAL 441 H 0.11 0.43 -0.26 -0.55 8.24 7.97 2d54A1 VAL 441 HA 0.03 0.01 0.52 -0.75 4.13 3.93 2d54A1 VAL 441 HB 0.07 0.14 0.16 -0.04 2.12 2.45 2d54A1 VAL 441 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 2d54A1 VAL 441 HG23 0.18 0.06 0.07 -0.04 0.95 1.22 2d54A1 VAL 442 H -0.08 0.59 -0.04 -0.55 8.24 8.17 2d54A1 VAL 442 HA -0.09 0.03 0.43 -0.75 4.13 3.75 2d54A1 VAL 442 HB -0.27 0.10 0.16 -0.04 2.12 2.07 2d54A1 VAL 442 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 2d54A1 VAL 442 HG23 -0.05 0.05 0.00 -0.04 0.95 0.91 2d54A1 GLU 443 H -0.49 0.78 -0.01 -0.55 8.60 8.33 2d54A1 GLU 443 HA -0.48 -0.00 0.45 -0.75 4.29 3.51 2d54A1 GLU 443 HB2 -1.19 0.05 0.13 -0.04 2.09 1.04 2d54A1 GLU 443 HB3 -0.91 0.12 0.13 -0.04 1.99 1.28 2d54A1 GLU 443 HG2 -3.11 -0.09 0.07 -0.04 2.34 -0.83 2d54A1 GLU 443 HG3 -1.38 0.06 -0.13 -0.04 2.34 0.85 2d54A1 GLY 444 H -0.08 0.43 -0.41 -0.55 8.43 7.82 2d54A1 GLY 444 HA2 0.28 -0.03 0.44 -0.51 4.01 4.20 2d54A1 GLY 444 HA3 0.09 0.09 0.33 -0.51 4.01 4.02 2d54A1 LEU 445 H -0.05 0.55 -0.15 -0.55 8.37 8.17 2d54A1 LEU 445 HA 0.02 -0.03 0.45 -0.75 4.35 4.04 2d54A1 LEU 445 HB2 -0.05 0.16 0.16 -0.04 1.64 1.87 2d54A1 LEU 445 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 2d54A1 LEU 445 HG -0.03 0.31 0.09 -0.04 1.64 1.97 2d54A1 LEU 445 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2d54A1 LEU 445 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 2d54A1 ARG 446 H -0.10 0.51 -0.21 -0.55 8.46 8.11 2d54A1 ARG 446 HA -0.05 0.03 0.34 -0.75 4.34 3.92 2d54A1 ARG 446 HB2 -0.14 0.04 0.10 -0.04 1.90 1.87 2d54A1 ARG 446 HB3 -0.17 0.14 0.20 -0.04 1.80 1.93 2d54A1 ARG 446 HG2 -0.08 -0.01 -0.29 -0.04 1.67 1.25 2d54A1 ARG 446 HG3 -0.08 0.02 -0.03 -0.04 1.67 1.54 2d54A1 ARG 446 HD2 -0.10 0.01 -0.10 -0.04 3.22 2.99 2d54A1 ARG 446 HD3 -0.14 -0.03 -0.05 -0.04 3.22 2.96 2d54A1 ILE 447 H -0.04 0.52 -0.08 -0.55 8.25 8.10 2d54A1 ILE 447 HA -0.02 0.01 0.40 -0.75 4.18 3.82 2d54A1 ILE 447 HB 0.15 0.07 0.18 -0.04 1.89 2.25 2d54A1 ILE 447 HG12 -0.03 0.03 0.09 -0.04 1.49 1.54 2d54A1 ILE 447 HG13 -0.11 0.09 0.13 -0.04 1.21 1.29 2d54A1 ILE 447 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2d54A1 ILE 447 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.83 2d54A1 ALA 448 H 0.15 0.65 -0.10 -0.55 8.40 8.56 2d54A1 ALA 448 HA 0.15 -0.03 0.43 -0.75 4.34 4.14 2d54A1 ALA 448 HB3 0.19 0.01 0.09 -0.04 1.41 1.65 2d54A1 SER 449 H 0.05 0.77 -0.17 -0.55 8.46 8.56 2d54A1 SER 449 HA 0.07 -0.07 0.32 -0.75 4.49 4.05 2d54A1 SER 449 HB2 0.03 -0.08 0.07 -0.04 3.95 3.93 2d54A1 SER 449 HB3 0.02 0.10 0.10 -0.04 3.93 4.11 2d54A1 ILE 450 H 0.02 0.46 -0.39 -0.55 8.25 7.79 2d54A1 ILE 450 HA -0.02 0.03 0.39 -0.75 4.18 3.83 2d54A1 ILE 450 HB -0.02 0.18 0.17 -0.04 1.89 2.17 2d54A1 ILE 450 HG12 -0.03 0.43 0.05 -0.04 1.49 1.90 2d54A1 ILE 450 HG13 -0.05 -0.10 -0.09 -0.04 1.21 0.92 2d54A1 ILE 450 HG23 -0.11 -0.03 -0.22 -0.04 0.93 0.53 2d54A1 ILE 450 HD13 -0.04 -0.05 -0.13 -0.04 0.88 0.62 2d54A1 LEU 451 H 0.07 0.45 -0.03 -0.55 8.37 8.31 2d54A1 LEU 451 HA 0.17 0.01 0.37 -0.75 4.35 4.15 2d54A1 LEU 451 HB2 0.16 0.12 0.11 -0.04 1.64 1.99 2d54A1 LEU 451 HB3 0.26 -0.07 0.02 -0.04 1.64 1.81 2d54A1 LEU 451 HG 0.07 0.26 0.11 -0.04 1.64 2.04 2d54A1 LEU 451 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 2d54A1 LEU 451 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.90 2d54A1 LEU 452 H 0.13 0.41 -0.41 -0.55 8.37 7.96 2d54A1 LEU 452 HA 0.27 0.07 0.62 -0.75 4.35 4.56 2d54A1 LEU 452 HB2 0.12 0.11 -0.03 -0.04 1.64 1.80 2d54A1 LEU 452 HB3 0.16 -0.13 0.04 -0.04 1.64 1.67 2d54A1 LEU 452 HG 0.15 0.12 -0.08 -0.04 1.64 1.79 2d54A1 LEU 452 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 2d54A1 LEU 452 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.94 2d54A1 THR 453 H 0.09 0.44 -0.39 -0.55 8.28 7.87 2d54A1 THR 453 HA 0.08 -0.03 0.20 -0.75 4.39 3.88 2d54A1 THR 453 HB -0.01 0.17 0.10 -0.04 4.32 4.54 2d54A1 THR 453 HG23 -0.01 -0.03 -0.14 -0.04 1.22 0.99 2d54A1 PRO 454 HA -0.03 0.04 0.34 -0.51 4.44 4.28 2d54A1 PRO 454 HB2 -0.67 0.00 -0.06 -0.04 2.28 1.51 2d54A1 PRO 454 HB3 -0.48 0.07 0.05 -0.04 2.02 1.62 2d54A1 PRO 454 HG2 0.12 0.03 -0.03 -0.04 2.03 2.11 2d54A1 PRO 454 HG3 -0.14 0.04 -0.19 -0.04 2.03 1.71 2d54A1 PRO 454 HD2 0.21 0.25 -0.26 -0.04 3.68 3.84 2d54A1 PRO 454 HD3 0.01 0.22 -0.01 -0.04 3.65 3.84 2d54A1 ALA 455 H 0.32 0.28 -0.51 -0.55 8.40 7.95 2d54A1 ALA 455 HA 0.37 0.09 0.63 -0.75 4.34 4.67 2d54A1 ALA 455 HB3 0.33 -0.01 0.01 -0.04 1.41 1.70 2d54A1 MET 456 H 0.19 0.57 -0.06 -0.55 8.47 8.63 2d54A1 MET 456 HA 0.17 0.12 0.85 -0.75 4.52 4.91 2d54A1 MET 456 HB2 0.18 0.05 0.09 -0.04 2.15 2.44 2d54A1 MET 456 HB3 0.21 -0.19 0.08 -0.04 2.03 2.09 2d54A1 MET 456 HG2 0.26 0.15 -0.12 -0.04 2.63 2.87 2d54A1 MET 456 HG3 0.25 -0.02 -0.32 -0.04 2.56 2.43 2d54A1 MET 456 HE3 -0.04 0.01 -0.08 -0.04 2.10 1.95 2d54A1 PRO 457 HA 0.05 0.11 0.43 -0.51 4.44 4.52 2d54A1 PRO 457 HB2 0.06 -0.13 0.13 -0.04 2.28 2.29 2d54A1 PRO 457 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 2d54A1 PRO 457 HG2 0.07 0.07 0.05 -0.04 2.03 2.18 2d54A1 PRO 457 HG3 0.06 0.18 0.03 -0.04 2.03 2.26 2d54A1 PRO 457 HD2 0.11 -0.02 0.05 -0.04 3.68 3.78 2d54A1 PRO 457 HD3 0.13 0.24 -0.68 -0.04 3.65 3.31 2d54A1 ASP 458 H 0.06 0.15 -0.02 -0.55 8.40 8.04 2d54A1 ASP 458 HA 0.02 0.11 0.44 -0.75 4.63 4.45 2d54A1 ASP 458 HB2 0.05 -0.07 0.10 -0.04 2.71 2.75 2d54A1 ASP 458 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 2d54A1 LYS 459 H 0.05 0.08 -0.18 -0.55 8.42 7.82 2d54A1 LYS 459 HA -0.09 0.08 0.43 -0.75 4.32 3.99 2d54A1 LYS 459 HB2 0.11 0.03 0.04 -0.04 1.87 2.01 2d54A1 LYS 459 HB3 -0.18 0.04 -0.05 -0.04 1.79 1.56 2d54A1 LYS 459 HG2 0.03 -0.12 0.02 -0.04 1.46 1.35 2d54A1 LYS 459 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.46 2d54A1 LYS 459 HD2 -0.60 0.08 -0.00 -0.04 1.69 1.13 2d54A1 LYS 459 HD3 -0.17 -0.04 0.01 -0.04 1.68 1.43 2d54A1 LYS 459 HE2 -0.02 -0.12 0.01 -0.04 2.99 2.81 2d54A1 LYS 459 HE3 -0.04 -0.02 0.06 -0.04 2.99 2.95 2d54A1 MET 460 H 0.05 0.56 -0.19 -0.55 8.47 8.34 2d54A1 MET 460 HA 0.03 0.03 0.57 -0.75 4.52 4.39 2d54A1 MET 460 HB2 0.05 0.11 0.07 -0.04 2.15 2.34 2d54A1 MET 460 HB3 0.04 0.08 0.01 -0.04 2.03 2.12 2d54A1 MET 460 HG2 0.11 0.09 -0.07 -0.04 2.63 2.72 2d54A1 MET 460 HG3 0.10 -0.01 -0.43 -0.04 2.56 2.18 2d54A1 MET 460 HE3 0.19 -0.02 -0.26 -0.04 2.10 1.96 2d54A1 ALA 461 H 0.01 0.40 -0.12 -0.55 8.40 8.14 2d54A1 ALA 461 HA -0.01 0.15 0.52 -0.75 4.34 4.24 2d54A1 ALA 461 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 2d54A1 GLU 462 H -0.03 0.44 -0.14 -0.55 8.60 8.32 2d54A1 GLU 462 HA -0.03 0.02 0.40 -0.75 4.29 3.93 2d54A1 GLU 462 HB2 -0.05 -0.00 0.09 -0.04 2.09 2.08 2d54A1 GLU 462 HB3 -0.09 0.09 0.13 -0.04 1.99 2.07 2d54A1 GLU 462 HG2 -0.08 0.02 -0.24 -0.04 2.34 1.99 2d54A1 GLU 462 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 2d54A1 LEU 463 H -0.04 0.38 -0.34 -0.55 8.37 7.82 2d54A1 LEU 463 HA -0.04 0.00 0.42 -0.75 4.35 3.97 2d54A1 LEU 463 HB2 -0.02 0.06 0.15 -0.04 1.64 1.78 2d54A1 LEU 463 HB3 -0.00 0.17 0.15 -0.04 1.64 1.92 2d54A1 LEU 463 HG 0.00 -0.06 -0.00 -0.04 1.64 1.54 2d54A1 LEU 463 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2d54A1 LEU 463 HD23 -0.01 -0.00 -0.33 -0.04 0.89 0.51 2d54A1 ARG 464 H -0.02 0.53 -0.23 -0.55 8.46 8.19 2d54A1 ARG 464 HA -0.03 -0.03 0.29 -0.75 4.34 3.82 2d54A1 ARG 464 HB2 -0.02 0.17 0.20 -0.04 1.90 2.20 2d54A1 ARG 464 HB3 -0.02 0.02 -0.11 -0.04 1.80 1.65 2d54A1 ARG 464 HG2 -0.03 0.35 -0.34 -0.04 1.67 1.60 2d54A1 ARG 464 HG3 -0.04 -0.16 -0.07 -0.04 1.67 1.36 2d54A1 ARG 464 HD2 -0.03 -0.05 -0.08 -0.04 3.22 3.01 2d54A1 ARG 464 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.03 2d54A1 ARG 465 H -0.02 0.53 -0.20 -0.55 8.46 8.21 2d54A1 ARG 465 HA -0.02 0.05 0.43 -0.75 4.34 4.05 2d54A1 ARG 465 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 2d54A1 ARG 465 HB3 -0.02 0.09 0.16 -0.04 1.80 1.99 2d54A1 ARG 465 HG2 -0.01 0.04 -0.17 -0.04 1.67 1.49 2d54A1 ARG 465 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2d54A1 ARG 465 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2d54A1 ARG 465 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 2d54A1 ALA 466 H -0.03 0.48 -0.29 -0.55 8.40 8.02 2d54A1 ALA 466 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 2d54A1 ALA 466 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2d54A1 LEU 467 H -0.03 0.35 -0.43 -0.55 8.37 7.71 2d54A1 LEU 467 HA -0.06 0.15 0.79 -0.75 4.35 4.48 2d54A1 LEU 467 HB2 -0.05 0.04 0.04 -0.04 1.64 1.64 2d54A1 LEU 467 HB3 -0.06 -0.05 0.10 -0.04 1.64 1.59 2d54A1 LEU 467 HG -0.03 0.03 -0.13 -0.04 1.64 1.46 2d54A1 LEU 467 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.76 2d54A1 LEU 467 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 2d54A1 GLY 468 H -0.03 0.40 -0.30 -0.55 8.43 7.96 2d54A1 GLY 468 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 2d54A1 GLY 468 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 2d54A1 LEU 469 H -0.03 0.54 -0.15 -0.55 8.37 8.18 2d54A1 LEU 469 HA -0.04 0.09 0.67 -0.75 4.35 4.33 2d54A1 LEU 469 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.54 2d54A1 LEU 469 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.51 2d54A1 LEU 469 HG -0.06 0.10 -0.20 -0.04 1.64 1.44 2d54A1 LEU 469 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2d54A1 LEU 469 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.71 2d54A1 LYS 470 H -0.04 0.08 0.09 -0.55 8.42 8.01 2d54A1 LYS 470 HA -0.02 -0.03 0.40 -0.75 4.32 3.91 2d54A1 LYS 470 HB2 -0.03 0.00 0.13 -0.04 1.87 1.93 2d54A1 LYS 470 HB3 -0.04 -0.00 0.09 -0.04 1.79 1.80 2d54A1 LYS 470 HG2 -0.03 0.27 -0.15 -0.04 1.46 1.52 2d54A1 LYS 470 HG3 -0.02 -0.10 0.04 -0.04 1.46 1.34 2d54A1 LYS 470 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 2d54A1 LYS 470 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2d54A1 LYS 470 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 2d54A1 LYS 470 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2d54A1 GLU 471 H -0.02 0.03 0.16 -0.55 8.60 8.23 2d54A1 GLU 471 HA -0.02 0.14 0.47 -0.75 4.29 4.13 2d54A1 GLU 471 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.08 2d54A1 GLU 471 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 2d54A1 GLU 471 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 2d54A1 GLU 471 HG3 -0.02 0.15 0.02 -0.04 2.34 2.45 2d54A1 GLU 472 H -0.02 0.01 0.03 -0.55 8.60 8.08 2d54A1 GLU 472 HA -0.02 0.09 0.58 -0.75 4.29 4.18 2d54A1 GLU 472 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 2d54A1 GLU 472 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 2d54A1 GLU 472 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2d54A1 GLU 472 HG3 -0.03 0.10 -0.18 -0.04 2.34 2.18 2d54A1 VAL 473 H -0.04 0.17 0.17 -0.55 8.24 7.99 2d54A1 VAL 473 HA -0.05 0.19 0.88 -0.75 4.13 4.39 2d54A1 VAL 473 HB -0.06 -0.07 0.04 -0.04 2.12 1.98 2d54A1 VAL 473 HG13 -0.04 0.04 -0.39 -0.04 0.97 0.54 2d54A1 VAL 473 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.72 2d54A1 ARG 474 H -0.07 0.23 0.18 -0.55 8.46 8.25 2d54A1 ARG 474 HA -0.11 0.28 0.89 -0.75 4.34 4.64 2d54A1 ARG 474 HB2 -0.07 -0.11 0.08 -0.04 1.90 1.76 2d54A1 ARG 474 HB3 -0.09 0.04 0.12 -0.04 1.80 1.84 2d54A1 ARG 474 HG2 -0.06 0.16 -0.04 -0.04 1.67 1.69 2d54A1 ARG 474 HG3 -0.05 -0.06 -0.32 -0.04 1.67 1.20 2d54A1 ARG 474 HD2 -0.05 0.04 -0.00 -0.04 3.22 3.17 2d54A1 ARG 474 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 2d54A1 LEU 475 H -0.22 0.70 0.20 -0.55 8.37 8.51 2d54A1 LEU 475 HA -0.22 0.06 0.31 -0.75 4.35 3.75 2d54A1 LEU 475 HB2 -0.55 0.05 -0.13 -0.04 1.64 0.97 2d54A1 LEU 475 HB3 -0.32 0.04 -0.04 -0.04 1.64 1.28 2d54A1 LEU 475 HG -0.24 -0.05 -0.20 -0.04 1.64 1.11 2d54A1 LEU 475 HD13 -0.41 -0.01 -0.02 -0.04 0.93 0.46 2d54A1 LEU 475 HD23 -0.77 0.02 -0.07 -0.04 0.89 0.04 2d54A1 GLU 476 H -0.12 0.17 -0.23 -0.55 8.60 7.88 2d54A1 GLU 476 HA -0.07 0.08 0.37 -0.75 4.29 3.92 2d54A1 GLU 476 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 2d54A1 GLU 476 HB3 -0.07 0.06 0.05 -0.04 1.99 2.00 2d54A1 GLU 476 HG2 -0.07 -0.09 -0.05 -0.04 2.34 2.09 2d54A1 GLU 476 HG3 -0.05 0.03 -0.20 -0.04 2.34 2.08 2d54A1 GLU 477 H -0.07 0.38 -0.32 -0.55 8.60 8.04 2d54A1 GLU 477 HA -0.04 0.05 0.44 -0.75 4.29 3.98 2d54A1 GLU 477 HB2 -0.06 0.11 0.06 -0.04 2.09 2.16 2d54A1 GLU 477 HB3 -0.05 -0.00 0.09 -0.04 1.99 1.98 2d54A1 GLU 477 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.26 2d54A1 GLU 477 HG3 -0.06 -0.05 0.10 -0.04 2.34 2.29 2d54A1 ALA 478 H -0.07 0.45 -0.36 -0.55 8.40 7.88 2d54A1 ALA 478 HA -0.04 0.08 0.56 -0.75 4.34 4.19 2d54A1 ALA 478 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 2d54A1 GLU 479 H -0.02 0.39 -0.52 -0.55 8.60 7.90 2d54A1 GLU 479 HA 0.02 0.26 0.97 -0.75 4.29 4.79 2d54A1 GLU 479 HB2 -0.01 0.12 0.12 -0.04 2.09 2.28 2d54A1 GLU 479 HB3 0.01 -0.06 0.20 -0.04 1.99 2.10 2d54A1 GLU 479 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.19 2d54A1 GLU 479 HG3 -0.04 0.09 -0.04 -0.04 2.34 2.32 2d54A1 ARG 480 H 0.01 0.36 -0.20 -0.55 8.46 8.08 2d54A1 ARG 480 HA 0.09 0.11 0.90 -0.75 4.34 4.69 2d54A1 ARG 480 HB2 0.01 0.04 0.04 -0.04 1.90 1.94 2d54A1 ARG 480 HB3 0.04 0.03 -0.06 -0.04 1.80 1.77 2d54A1 ARG 480 HG2 0.04 -0.02 0.03 -0.04 1.67 1.68 2d54A1 ARG 480 HG3 0.02 0.03 -0.27 -0.04 1.67 1.41 2d54A1 ARG 480 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2d54A1 ARG 480 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2d54A1 TRP 481 H 0.25 0.13 0.14 -0.55 7.97 7.94 2d54A1 TRP 481 HA 0.03 0.19 0.93 -0.75 4.62 5.02 2d54A1 TRP 481 HB2 0.02 0.04 0.04 -0.04 3.23 3.28 2d54A1 TRP 481 HB3 0.03 -0.02 0.09 -0.04 3.23 3.29 2d54A1 TRP 481 HD1 0.08 0.02 -0.28 -0.04 7.22 7.00 2d54A1 TRP 481 HE1 0.22 0.58 0.00 -0.04 10.20 10.96 2d54A1 TRP 481 HE3 0.02 0.05 -0.04 -0.04 7.59 7.58 2d54A1 TRP 481 HZ2 0.08 0.06 -0.04 -0.04 7.44 7.50 2d54A1 TRP 481 HZ3 0.09 0.09 -0.11 -0.04 7.13 7.16 2d54A1 TRP 481 HH2 -0.02 0.19 0.04 -0.04 7.19 7.36 2d54A1 GLY 482 H -1.13 0.11 0.18 -0.55 8.43 7.04 2d54A1 GLY 482 HA2 -0.05 0.04 0.32 -0.51 4.01 3.81 2d54A1 GLY 482 HA3 0.07 0.13 0.58 -0.51 4.01 4.27 2d54A1 LEU 483 H -0.23 0.04 0.00 -0.55 8.37 7.64 2d54A1 LEU 483 HA -0.03 0.20 0.63 -0.75 4.35 4.39 2d54A1 LEU 483 HB2 -0.11 0.02 0.03 -0.04 1.64 1.54 2d54A1 LEU 483 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.55 2d54A1 LEU 483 HG -0.05 0.01 -0.30 -0.04 1.64 1.25 2d54A1 LEU 483 HD13 -0.04 0.04 0.04 -0.04 0.93 0.93 2d54A1 LEU 483 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.66 2d54A1 ALA 484 H -0.16 -0.08 -0.03 -0.55 8.40 7.59 2d54A1 ALA 484 HA -0.06 0.02 0.48 -0.75 4.34 4.02 2d54A1 ALA 484 HB3 -0.22 0.02 0.02 -0.04 1.41 1.19 2d54A1 GLU 485 H -0.00 0.07 0.21 -0.55 8.60 8.33 2d54A1 GLU 485 HA 0.04 0.17 0.65 -0.75 4.29 4.39 2d54A1 GLU 485 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2d54A1 GLU 485 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 2d54A1 GLU 485 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 2d54A1 GLU 485 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 2d54A1 PRO 486 HA 0.06 0.22 0.45 -0.51 4.44 4.65 2d54A1 PRO 486 HB2 0.02 -0.03 0.09 -0.04 2.28 2.31 2d54A1 PRO 486 HB3 0.02 0.11 -0.26 -0.04 2.02 1.85 2d54A1 PRO 486 HG2 0.01 -0.03 0.10 -0.04 2.03 2.06 2d54A1 PRO 486 HG3 -0.01 -0.06 0.09 -0.04 2.03 2.00 2d54A1 PRO 486 HD2 0.01 0.01 0.17 -0.04 3.68 3.82 2d54A1 PRO 486 HD3 0.01 0.18 0.18 -0.04 3.65 3.97 2d54A1 ARG 487 H 0.01 0.48 0.20 -0.55 8.46 8.60 2d54A1 ARG 487 HA 0.01 0.13 0.87 -0.75 4.34 4.59 2d54A1 ARG 487 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2d54A1 ARG 487 HB3 0.00 -0.13 -0.10 -0.04 1.80 1.54 2d54A1 ARG 487 HG2 -0.01 0.04 0.05 -0.04 1.67 1.71 2d54A1 ARG 487 HG3 -0.01 0.14 -0.26 -0.04 1.67 1.50 2d54A1 ARG 487 HD2 -0.01 0.63 0.18 -0.04 3.22 3.98 2d54A1 ARG 487 HD3 -0.01 -0.09 0.04 -0.04 3.22 3.12 2d54A1 PRO 488 HA -0.02 0.12 0.70 -0.51 4.44 4.73 2d54A1 PRO 488 HB2 0.03 0.10 0.03 -0.04 2.28 2.40 2d54A1 PRO 488 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2d54A1 PRO 488 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 2d54A1 PRO 488 HG3 0.02 -0.05 0.07 -0.04 2.03 2.03 2d54A1 PRO 488 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2d54A1 PRO 488 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 2d54A1 ILE 489 H -0.08 0.50 0.30 -0.55 8.25 8.42 2d54A1 ILE 489 HA -0.04 0.16 0.57 -0.75 4.18 4.11 2d54A1 ILE 489 HB -0.10 0.16 -0.00 -0.04 1.89 1.90 2d54A1 ILE 489 HG12 -0.35 0.27 -0.11 -0.04 1.49 1.25 2d54A1 ILE 489 HG13 -0.27 0.05 -0.29 -0.04 1.21 0.66 2d54A1 ILE 489 HG23 -0.12 0.01 -0.18 -0.04 0.93 0.60 2d54A1 ILE 489 HD13 -0.79 -0.05 -0.13 -0.04 0.88 -0.12 2d54A1 PRO 490 HA 0.05 -0.08 0.43 -0.51 4.44 4.33 2d54A1 PRO 490 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 2d54A1 PRO 490 HB3 0.03 -0.05 0.11 -0.04 2.02 2.06 2d54A1 PRO 490 HG2 0.00 0.23 0.13 -0.04 2.03 2.35 2d54A1 PRO 490 HG3 0.01 -0.06 0.10 -0.04 2.03 2.03 2d54A1 PRO 490 HD2 -0.01 0.33 0.02 -0.04 3.68 3.98 2d54A1 PRO 490 HD3 -0.01 0.10 0.09 -0.04 3.65 3.79 2d54A1 GLU 491 H 0.08 0.05 0.19 -0.55 8.60 8.37 2d54A1 GLU 491 HA 0.20 0.10 0.38 -0.75 4.29 4.22 2d54A1 GLU 491 HB2 0.04 -0.04 0.19 -0.04 2.09 2.24 2d54A1 GLU 491 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.90 2d54A1 GLU 491 HG2 0.04 0.06 0.08 -0.04 2.34 2.47 2d54A1 GLU 491 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.26 2d54A1 GLU 492 H 0.05 0.11 -0.20 -0.55 8.60 8.01 2d54A1 GLU 492 HA 0.05 0.20 0.75 -0.75 4.29 4.52 2d54A1 GLU 492 HB2 0.00 -0.07 -0.05 -0.04 2.09 1.94 2d54A1 GLU 492 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.86 2d54A1 GLU 492 HG2 -0.04 0.09 -0.02 -0.04 2.34 2.33 2d54A1 GLU 492 HG3 -0.03 -0.05 -0.48 -0.04 2.34 1.73 2d54A1 ALA 493 H 0.03 0.25 0.09 -0.55 8.40 8.23 2d54A1 ALA 493 HA 0.01 0.12 0.70 -0.75 4.34 4.41 2d54A1 ALA 493 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 2d54A1 PRO 494 HA -0.00 0.02 0.44 -0.51 4.44 4.38 2d54A1 PRO 494 HB2 -0.01 0.10 -0.03 -0.04 2.28 2.30 2d54A1 PRO 494 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2d54A1 PRO 494 HG2 -0.03 0.06 -0.10 -0.04 2.03 1.92 2d54A1 PRO 494 HG3 -0.02 0.02 0.00 -0.04 2.03 1.99 2d54A1 PRO 494 HD2 -0.01 0.15 0.17 -0.04 3.68 3.95 2d54A1 PRO 494 HD3 -0.01 0.10 0.08 -0.04 3.65 3.78 2d54A1 VAL 495 H 0.00 0.06 0.10 -0.55 8.24 7.86 2d54A1 VAL 495 HA 0.01 0.07 0.44 -0.75 4.13 3.89 2d54A1 VAL 495 HB 0.03 0.00 -0.10 -0.04 2.12 2.02 2d54A1 VAL 495 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 2d54A1 VAL 495 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 2d54A1 LEU 496 H -0.03 0.15 0.13 -0.55 8.37 8.08 2d54A1 LEU 496 HA -0.18 0.07 0.27 -0.75 4.35 3.76 2d54A1 LEU 496 HB2 -0.10 0.08 0.11 -0.04 1.64 1.69 2d54A1 LEU 496 HB3 -0.05 -0.12 0.13 -0.04 1.64 1.57 2d54A1 LEU 496 HG -1.30 -0.04 -0.23 -0.04 1.64 0.02 2d54A1 LEU 496 HD13 -0.28 0.06 -0.03 -0.04 0.93 0.64 2d54A1 LEU 496 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2d54A1 PHE 497 H 0.11 0.07 -0.17 -0.55 8.34 7.79 2d54A1 PHE 497 HA 0.12 0.24 0.85 -0.75 4.62 5.08 2d54A1 PHE 497 HB2 -0.11 -0.03 -0.01 -0.04 3.15 2.96 2d54A1 PHE 497 HB3 -0.18 0.01 -0.06 -0.04 3.06 2.78 2d54A1 PHE 497 HD2 0.08 0.02 -0.06 -0.04 7.28 7.28 2d54A1 PHE 497 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 2d54A1 PHE 497 HZ -0.03 0.01 -0.13 -0.04 7.32 7.14 2d54A1 PRO 498 HA 0.11 -0.04 0.38 -0.51 4.44 4.38 2d54A1 PRO 498 HB2 0.07 0.10 -0.01 -0.04 2.28 2.40 2d54A1 PRO 498 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 2d54A1 PRO 498 HG2 0.12 0.02 -0.02 -0.04 2.03 2.11 2d54A1 PRO 498 HG3 0.06 0.02 0.01 -0.04 2.03 2.08 2d54A1 PRO 498 HD2 0.14 0.12 0.13 -0.04 3.68 4.03 2d54A1 PRO 498 HD3 0.04 0.48 -0.24 -0.04 3.65 3.89 2d54A1 LYS 499 H 0.09 0.04 0.14 -0.55 8.42 8.13 2d54A1 LYS 499 HA 0.18 0.04 0.42 -0.75 4.32 4.20 2d54A1 LYS 499 HB2 0.06 -0.00 0.13 -0.04 1.87 2.02 2d54A1 LYS 499 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 2d54A1 LYS 499 HG2 0.05 0.11 -0.12 -0.04 1.46 1.46 2d54A1 LYS 499 HG3 0.08 -0.02 0.06 -0.04 1.46 1.54 2d54A1 LYS 499 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 2d54A1 LYS 499 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2d54A1 LYS 499 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2d54A1 LYS 499 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2d54A1 LYS 500 H 0.13 0.12 0.07 -0.55 8.42 8.19 2d54A1 LYS 500 HA -0.07 0.30 0.72 -0.75 4.32 4.52 2d54A1 LYS 500 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.78 2d54A1 LYS 500 HB3 -0.38 -0.08 0.04 -0.04 1.79 1.33 2d54A1 LYS 500 HG2 -0.56 -0.09 0.02 -0.04 1.46 0.79 2d54A1 LYS 500 HG3 -0.38 0.15 0.08 -0.04 1.46 1.28 2d54A1 LYS 500 HD2 -0.04 0.12 -0.30 -0.04 1.69 1.42 2d54A1 LYS 500 HD3 -0.02 0.11 -0.21 -0.04 1.68 1.51 2d54A1 LYS 500 HE2 -0.12 0.01 -0.04 -0.04 2.99 2.80 2d54A1 LYS 500 HE3 -0.12 0.12 0.02 -0.04 2.99 2.97