============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. TRP 5 1.040 -22.124 45.402 49.293 -99.200 -91.000 TRP6 5 1.020 -22.320 43.151 48.615 -99.200 -91.000 TYR 7 0.840 -12.867 47.075 47.482 -99.200 -91.000 TYR 8 0.840 -11.907 57.411 44.019 -99.200 -91.000 PHE 9 1.000 -10.768 52.857 39.028 -99.200 -91.000 PHE 45 1.000 -18.134 54.120 40.758 -99.200 -91.000 TYR 55 0.840 -28.995 41.273 38.218 -99.200 -91.000 PHE 84 1.000 -23.636 60.464 36.343 -99.200 -91.000 PHE 93 1.000 -18.920 58.178 36.184 -99.200 -91.000 TRP 119 1.040 -19.886 69.575 25.073 -99.200 -91.000 TRP6 119 1.020 -19.374 67.280 25.359 -99.200 -91.000 PHE 129 1.000 -16.746 64.080 20.287 -99.200 -91.000 TYR 131 0.840 -26.746 67.478 18.061 -99.200 -91.000 TYR 134 0.840 -28.258 62.046 23.101 -99.200 -91.000 PHE 137 1.000 -25.716 57.201 26.230 -99.200 -91.000 TYR 141 0.840 -29.418 52.995 28.241 -99.200 -91.000 PHE 153 1.000 -31.801 52.429 17.677 -99.200 -91.000 PHE 168 1.000 -17.618 56.865 1.856 -99.200 -91.000 TYR 184 0.840 -30.044 56.551 15.673 -99.200 -91.000 PHE 188 1.000 -34.854 53.740 24.468 -99.200 -91.000 PHE 196 1.000 -31.135 57.047 25.614 -99.200 -91.000 PHE 205 1.000 -27.879 53.037 40.670 -99.200 -91.000 PHE 212 1.000 -23.331 43.211 38.797 -99.200 -91.000 TRP 215 1.040 -21.467 35.374 35.531 -99.200 -91.000 TRP6 215 1.020 -19.131 35.147 35.373 -99.200 -91.000 TYR 223 0.840 -17.436 33.556 26.236 -99.200 -91.000 PHE 244 1.000 -14.693 63.404 26.131 -99.200 -91.000 PHE 257 1.000 3.810 51.769 19.325 -99.200 -91.000 PHE 267 1.000 16.862 56.805 20.299 -99.200 -91.000 PHE 268 1.000 7.630 57.574 25.256 -99.200 -91.000 PHE 269 1.000 11.187 54.404 17.837 -99.200 -91.000 TYR 272 0.840 1.996 65.263 19.304 -99.200 -91.000 HIS 293 0.900 13.351 68.514 18.808 -99.200 -91.000 TRP 299 1.040 8.346 63.289 9.691 -99.200 -91.000 TRP6 299 1.020 6.647 62.199 8.481 -99.200 -91.000 HIS 303 0.900 8.848 61.072 4.971 -99.200 -91.000 TYR 314 0.840 3.895 68.363 8.703 -99.200 -91.000 TYR 325 0.840 8.907 63.445 25.140 -99.200 -91.000 HIS 338 0.900 4.771 47.232 38.953 -99.200 -91.000 TYR 339 0.840 2.662 46.511 34.339 -99.200 -91.000 PHE 347 1.000 0.050 60.279 24.588 -99.200 -91.000 TRP 355 1.040 -6.806 62.774 32.490 -99.200 -91.000 TRP6 355 1.020 -6.922 62.206 34.762 -99.200 -91.000 HIS 367 0.900 13.175 40.801 12.235 -99.200 -91.000 TYR 394 0.840 4.779 27.080 17.565 -99.200 -91.000 HIS 398 0.900 7.258 35.232 11.386 -99.200 -91.000 HIS 401 0.900 9.895 36.245 7.101 -99.200 -91.000 PHE 432 1.000 -3.609 48.252 -7.897 -99.200 -91.000 TRP 440 1.040 -3.498 38.143 -9.340 -99.200 -91.000 TRP6 440 1.020 -2.278 39.084 -11.127 -99.200 -91.000 HIS 478 0.900 -5.906 46.564 9.643 -99.200 -91.000 PHE 504 1.000 1.178 52.034 -7.242 -99.200 -91.000 PHE 511 1.000 5.554 51.877 -10.994 -99.200 -91.000 TYR 516 0.840 4.563 47.706 -8.073 -99.200 -91.000 TYR 527 0.840 11.530 41.847 -10.442 -99.200 -91.000 PHE 542 1.000 17.861 33.000 17.159 -99.200 -91.000 TRP 548 1.040 22.496 34.071 26.983 -99.200 -91.000 TRP6 548 1.020 21.415 36.164 26.852 -99.200 -91.000 PHE 573 1.000 21.587 27.189 10.888 -99.200 -91.000 HIS 585 0.900 22.851 10.039 0.192 -99.200 -91.000 PHE 587 1.000 22.515 1.141 -1.476 -99.200 -91.000 PHE 588 1.000 17.206 7.829 -7.673 -99.200 -91.000 PHE 595 1.000 27.806 1.098 -11.290 -99.200 -91.000 PHE 623 1.000 28.134 5.696 4.691 -99.200 -91.000 HIS 645 0.900 8.195 -2.178 -8.502 -99.200 -91.000 PHE 647 1.000 16.807 1.264 -4.769 -99.200 -91.000 HIS 650 0.900 7.836 2.080 -18.174 -99.200 -91.000 PHE 656 1.000 17.489 -5.274 -22.934 -99.200 -91.000 HIS 677 0.900 2.968 -3.852 -8.364 -99.200 -91.000 HIS 685 0.900 11.805 -9.063 1.248 -99.200 -91.000 TYR 694 0.840 17.672 -10.870 -1.621 -99.200 -91.000 TYR 698 0.840 20.135 -3.966 6.428 -99.200 -91.000 HIS 757 0.900 35.546 2.365 21.367 -99.200 -91.000 TYR 758 0.840 31.150 -1.839 16.545 -99.200 -91.000 PHE 782 1.000 20.987 3.886 17.972 -99.200 -91.000 PHE 783 1.000 14.362 1.413 22.227 -99.200 -91.000 PHE 785 1.000 10.726 6.218 20.818 -99.200 -91.000 PHE 797 1.000 -5.038 8.537 9.540 -99.200 -91.000 PHE 805 1.000 -8.387 10.232 4.781 -99.200 -91.000 HIS 808 0.900 -14.783 16.808 5.642 -99.200 -91.000 TYR 809 0.840 -10.825 12.341 9.469 -99.200 -91.000 TYR 815 0.840 -6.673 12.222 14.126 -99.200 -91.000 PHE 820 1.000 1.002 11.134 8.603 -99.200 -91.000 HIS 854 0.900 5.360 13.966 13.978 -99.200 -91.000 PHE 863 1.000 4.587 13.247 23.954 -99.200 -91.000 HIS 865 0.900 12.473 18.849 29.119 -99.200 -91.000 TYR 871 0.840 19.128 11.679 19.512 -99.200 -91.000 PHE 877 1.000 17.987 25.729 5.861 -99.200 -91.000 HIS 888 0.900 10.444 29.206 25.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x0sA1 VAL 1 HA 0.03 -0.09 0.14 -0.75 4.13 3.45 2x0sA1 VAL 1 HB 0.01 -0.10 0.10 -0.04 2.12 2.08 2x0sA1 VAL 1 HG13 0.03 -0.01 0.05 -0.04 0.97 0.99 2x0sA1 VAL 1 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2x0sA1 ALA 2 H 0.00 0.13 0.00 -0.55 8.40 7.99 2x0sA1 ALA 2 HA -0.02 0.07 0.34 -0.75 4.34 3.98 2x0sA1 ALA 2 HB3 -0.01 0.05 0.09 -0.04 1.41 1.49 2x0sA1 LYS 3 H -0.01 0.06 0.10 -0.55 8.42 8.02 2x0sA1 LYS 3 HA -0.22 0.13 0.39 -0.75 4.32 3.86 2x0sA1 LYS 3 HB2 -0.07 0.03 0.08 -0.04 1.87 1.86 2x0sA1 LYS 3 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.61 2x0sA1 LYS 3 HG2 -1.43 -0.02 -0.08 -0.04 1.46 -0.11 2x0sA1 LYS 3 HG3 -1.18 -0.05 -0.07 -0.04 1.46 0.12 2x0sA1 LYS 3 HD2 -0.37 0.04 0.01 -0.04 1.69 1.33 2x0sA1 LYS 3 HD3 -0.25 0.02 -0.02 -0.04 1.68 1.39 2x0sA1 LYS 3 HE2 -0.47 0.01 -0.04 -0.04 2.99 2.45 2x0sA1 LYS 3 HE3 -1.25 -0.03 -0.06 -0.04 2.99 1.60 2x0sA1 LYS 4 H -0.37 0.22 0.11 -0.55 8.42 7.83 2x0sA1 LYS 4 HA -0.11 0.12 0.76 -0.75 4.32 4.34 2x0sA1 LYS 4 HB2 -0.15 0.13 0.00 -0.04 1.87 1.81 2x0sA1 LYS 4 HB3 -0.17 0.00 0.16 -0.04 1.79 1.74 2x0sA1 LYS 4 HG2 -0.55 -0.09 -0.23 -0.04 1.46 0.55 2x0sA1 LYS 4 HG3 -0.25 0.01 0.08 -0.04 1.46 1.26 2x0sA1 LYS 4 HD2 -0.23 0.04 0.02 -0.04 1.69 1.47 2x0sA1 LYS 4 HD3 -0.48 -0.02 -0.01 -0.04 1.68 1.13 2x0sA1 LYS 4 HE2 -0.45 -0.03 0.03 -0.04 2.99 2.50 2x0sA1 LYS 4 HE3 -1.06 0.07 0.02 -0.04 2.99 1.98 2x0sA1 TRP 5 H 0.18 0.20 0.09 -0.55 7.97 7.89 2x0sA1 TRP 5 HA 0.09 0.11 0.53 -0.75 4.62 4.59 2x0sA1 TRP 5 HB2 0.02 0.07 0.06 -0.04 3.23 3.34 2x0sA1 TRP 5 HB3 0.07 0.01 0.11 -0.04 3.23 3.37 2x0sA1 TRP 5 HD1 0.01 0.11 -0.19 -0.04 7.22 7.11 2x0sA1 TRP 5 HE1 0.01 -0.01 -0.12 -0.04 10.20 10.04 2x0sA1 TRP 5 HE3 0.05 -0.07 0.01 -0.04 7.59 7.54 2x0sA1 TRP 5 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 2x0sA1 TRP 5 HZ3 -0.01 -0.05 -0.54 -0.04 7.13 6.48 2x0sA1 TRP 5 HH2 -0.00 0.07 -0.10 -0.04 7.19 7.13 2x0sA1 VAL 6 H 0.02 0.15 -0.05 -0.55 8.24 7.81 2x0sA1 VAL 6 HA 0.26 0.36 1.14 -0.75 4.13 5.13 2x0sA1 VAL 6 HB -0.02 -0.01 -0.02 -0.04 2.12 2.04 2x0sA1 VAL 6 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.66 2x0sA1 VAL 6 HG23 0.11 -0.02 -0.31 -0.04 0.95 0.68 2x0sA1 TYR 7 H 0.36 0.73 0.35 -0.55 8.29 9.18 2x0sA1 TYR 7 HA 0.13 0.17 1.02 -0.75 4.56 5.13 2x0sA1 TYR 7 HB2 0.14 0.00 0.16 -0.04 3.06 3.32 2x0sA1 TYR 7 HB3 0.14 0.01 0.05 -0.04 2.98 3.15 2x0sA1 TYR 7 HD2 0.08 -0.06 -0.15 -0.04 7.15 6.98 2x0sA1 TYR 7 HE2 0.00 0.09 -0.10 -0.04 6.85 6.80 2x0sA1 TYR 8 H 0.21 0.16 0.22 -0.55 8.29 8.33 2x0sA1 TYR 8 HA 0.08 0.13 0.60 -0.75 4.56 4.62 2x0sA1 TYR 8 HB2 -0.00 0.02 0.16 -0.04 3.06 3.19 2x0sA1 TYR 8 HB3 0.04 -0.09 0.15 -0.04 2.98 3.03 2x0sA1 TYR 8 HD2 0.03 -0.11 -0.10 -0.04 7.15 6.93 2x0sA1 TYR 8 HE2 0.02 -0.23 -0.16 -0.04 6.85 6.44 2x0sA1 PHE 9 H -1.07 0.65 0.43 -0.55 8.34 7.81 2x0sA1 PHE 9 HA 0.06 -0.07 0.53 -0.75 4.62 4.39 2x0sA1 PHE 9 HB2 -0.01 0.05 -0.08 -0.04 3.15 3.07 2x0sA1 PHE 9 HB3 0.02 0.07 -0.14 -0.04 3.06 2.96 2x0sA1 PHE 9 HD2 -0.04 0.05 -0.32 -0.04 7.28 6.92 2x0sA1 PHE 9 HE2 -0.11 0.16 -0.35 -0.04 7.38 7.04 2x0sA1 PHE 9 HZ -0.16 0.09 -0.25 -0.04 7.32 6.96 2x0sA1 GLY 10 H 0.20 0.12 0.01 -0.55 8.43 8.22 2x0sA1 GLY 10 HA2 0.18 0.22 0.38 -0.51 4.01 4.28 2x0sA1 GLY 10 HA3 -0.00 0.21 0.90 -0.51 4.01 4.61 2x0sA1 GLY 11 H 0.48 0.05 -0.03 -0.55 8.43 8.39 2x0sA1 GLY 11 HA2 0.19 0.19 0.22 -0.51 4.01 4.10 2x0sA1 GLY 11 HA3 0.20 -0.01 0.37 -0.51 4.01 4.06 2x0sA1 GLY 12 H 0.15 0.37 -1.04 -0.55 8.43 7.37 2x0sA1 GLY 12 HA2 0.08 0.18 0.27 -0.51 4.01 4.03 2x0sA1 GLY 12 HA3 0.07 0.12 0.64 -0.51 4.01 4.33 2x0sA1 ASN 13 H 0.14 -0.27 -0.73 -0.55 8.53 7.11 2x0sA1 ASN 13 HA 0.07 0.34 0.85 -0.75 4.76 5.27 2x0sA1 ASN 13 HB2 0.06 0.09 -0.14 -0.04 2.88 2.86 2x0sA1 ASN 13 HB3 0.09 -0.20 -0.03 -0.04 2.79 2.62 2x0sA1 ASN 13 HD21 0.04 0.01 -0.13 -0.04 7.03 6.90 2x0sA1 ASN 13 HD22 0.04 -0.07 -0.10 -0.04 7.74 7.57 2x0sA1 ALA 14 H 0.21 -0.11 -0.04 -0.55 8.40 7.92 2x0sA1 ALA 14 HA 0.29 -0.10 0.32 -0.75 4.34 4.10 2x0sA1 ALA 14 HB3 0.17 0.03 -0.08 -0.04 1.41 1.49 2x0sA1 ASP 15 H 0.22 -0.03 0.07 -0.55 8.40 8.11 2x0sA1 ASP 15 HA 0.13 0.01 0.39 -0.75 4.63 4.41 2x0sA1 ASP 15 HB2 0.33 -0.09 0.16 -0.04 2.71 3.08 2x0sA1 ASP 15 HB3 0.13 0.01 0.08 -0.04 2.70 2.89 2x0sA1 GLY 16 H 0.36 0.01 -0.10 -0.55 8.43 8.14 2x0sA1 GLY 16 HA2 0.11 0.01 0.41 -0.51 4.01 4.03 2x0sA1 GLY 16 HA3 0.03 -0.07 0.30 -0.51 4.01 3.76 2x0sA1 ASN 17 H -0.03 0.06 0.22 -0.55 8.53 8.24 2x0sA1 ASN 17 HA 0.02 0.29 0.59 -0.75 4.76 4.90 2x0sA1 ASN 17 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 2x0sA1 ASN 17 HB3 0.03 0.27 -0.13 -0.04 2.79 2.91 2x0sA1 ASN 17 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 2x0sA1 ASN 17 HD22 0.02 0.16 -0.05 -0.04 7.74 7.83 2x0sA1 LYS 18 H 0.00 0.28 0.11 -0.55 8.42 8.26 2x0sA1 LYS 18 HA -0.01 0.10 0.02 -0.75 4.32 3.68 2x0sA1 LYS 18 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 2x0sA1 LYS 18 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 2x0sA1 LYS 18 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 2x0sA1 LYS 18 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.23 2x0sA1 LYS 18 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2x0sA1 LYS 18 HD3 0.05 0.04 -0.01 -0.04 1.68 1.72 2x0sA1 LYS 18 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 2x0sA1 LYS 18 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2x0sA1 ASN 19 H -0.01 0.03 -0.68 -0.55 8.53 7.32 2x0sA1 ASN 19 HA -0.01 0.22 0.62 -0.75 4.76 4.84 2x0sA1 ASN 19 HB2 -0.01 -0.03 -0.00 -0.04 2.88 2.80 2x0sA1 ASN 19 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2x0sA1 ASN 19 HD21 -0.00 0.07 -0.03 -0.04 7.03 7.03 2x0sA1 ASN 19 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2x0sA1 MET 20 H -0.05 0.35 -0.01 -0.55 8.47 8.22 2x0sA1 MET 20 HA -0.05 0.17 0.62 -0.75 4.52 4.51 2x0sA1 MET 20 HB2 -0.15 -0.10 0.31 -0.04 2.15 2.17 2x0sA1 MET 20 HB3 -0.11 0.03 0.15 -0.04 2.03 2.06 2x0sA1 MET 20 HG2 -0.06 -0.03 0.06 -0.04 2.63 2.56 2x0sA1 MET 20 HG3 -0.09 0.25 0.22 -0.04 2.56 2.90 2x0sA1 MET 20 HE3 0.00 -0.01 0.06 -0.04 2.10 2.11 2x0sA1 LYS 21 H -0.03 0.60 -0.17 -0.55 8.42 8.27 2x0sA1 LYS 21 HA -0.03 0.12 0.32 -0.75 4.32 3.98 2x0sA1 LYS 21 HB2 -0.00 0.09 -0.04 -0.04 1.87 1.88 2x0sA1 LYS 21 HB3 -0.00 -0.10 -0.05 -0.04 1.79 1.61 2x0sA1 LYS 21 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2x0sA1 LYS 21 HG3 -0.01 0.10 -0.11 -0.04 1.46 1.40 2x0sA1 LYS 21 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2x0sA1 LYS 21 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2x0sA1 LYS 21 HE2 0.00 0.20 0.06 -0.04 2.99 3.20 2x0sA1 LYS 21 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2x0sA1 GLU 22 H -0.03 0.08 -0.22 -0.55 8.60 7.88 2x0sA1 GLU 22 HA -0.02 0.21 0.49 -0.75 4.29 4.22 2x0sA1 GLU 22 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.02 2x0sA1 GLU 22 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 2x0sA1 GLU 22 HG2 -0.01 0.05 0.03 -0.04 2.34 2.36 2x0sA1 GLU 22 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 2x0sA1 LEU 23 H -0.07 0.08 -0.19 -0.55 8.37 7.64 2x0sA1 LEU 23 HA -0.05 0.13 0.85 -0.75 4.35 4.53 2x0sA1 LEU 23 HB2 -0.16 0.04 0.14 -0.04 1.64 1.62 2x0sA1 LEU 23 HB3 -0.14 -0.03 -0.03 -0.04 1.64 1.40 2x0sA1 LEU 23 HG -0.07 0.02 -0.04 -0.04 1.64 1.51 2x0sA1 LEU 23 HD13 -0.13 0.02 0.01 -0.04 0.93 0.79 2x0sA1 LEU 23 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 2x0sA1 LEU 24 H -0.08 0.54 0.05 -0.55 8.37 8.33 2x0sA1 LEU 24 HA -0.03 0.09 0.44 -0.75 4.35 4.10 2x0sA1 LEU 24 HB2 -0.08 0.14 -0.08 -0.04 1.64 1.58 2x0sA1 LEU 24 HB3 -0.06 -0.07 -0.08 -0.04 1.64 1.39 2x0sA1 LEU 24 HG -0.22 -0.08 0.05 -0.04 1.64 1.34 2x0sA1 LEU 24 HD13 -0.18 0.02 -0.04 -0.04 0.93 0.69 2x0sA1 LEU 24 HD23 -0.38 0.00 -0.17 -0.04 0.89 0.29 2x0sA1 GLY 25 H -0.03 0.16 -0.48 -0.55 8.43 7.54 2x0sA1 GLY 25 HA2 0.00 0.27 0.34 -0.51 4.01 4.12 2x0sA1 GLY 25 HA3 0.00 0.06 0.29 -0.51 4.01 3.86 2x0sA1 GLY 26 H 0.01 0.08 0.16 -0.55 8.43 8.14 2x0sA1 GLY 26 HA2 -0.00 0.14 0.29 -0.51 4.01 3.93 2x0sA1 GLY 26 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 2x0sA1 LYS 27 H -0.00 -0.05 -0.04 -0.55 8.42 7.77 2x0sA1 LYS 27 HA -0.03 0.14 0.42 -0.75 4.32 4.09 2x0sA1 LYS 27 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.78 2x0sA1 LYS 27 HB3 -0.05 0.12 -0.07 -0.04 1.79 1.75 2x0sA1 LYS 27 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 2x0sA1 LYS 27 HG3 0.01 -0.26 0.05 -0.04 1.46 1.22 2x0sA1 LYS 27 HD2 0.01 0.24 0.01 -0.04 1.69 1.91 2x0sA1 LYS 27 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2x0sA1 LYS 27 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2x0sA1 LYS 27 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2x0sA1 GLY 28 H -0.04 0.15 -0.36 -0.55 8.43 7.63 2x0sA1 GLY 28 HA2 -0.18 0.04 0.27 -0.51 4.01 3.63 2x0sA1 GLY 28 HA3 -0.06 0.20 0.22 -0.51 4.01 3.87 2x0sA1 ALA 29 H -0.05 0.65 -0.24 -0.55 8.40 8.22 2x0sA1 ALA 29 HA -0.05 0.04 0.32 -0.75 4.34 3.89 2x0sA1 ALA 29 HB3 -0.03 0.00 -0.23 -0.04 1.41 1.12 2x0sA1 ASN 30 H -0.03 0.60 -0.22 -0.55 8.53 8.34 2x0sA1 ASN 30 HA 0.03 0.00 0.27 -0.75 4.76 4.30 2x0sA1 ASN 30 HB2 0.02 0.06 0.12 -0.04 2.88 3.03 2x0sA1 ASN 30 HB3 -0.03 0.06 0.15 -0.04 2.79 2.93 2x0sA1 ASN 30 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2x0sA1 ASN 30 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 2x0sA1 LEU 31 H -0.14 0.64 -0.12 -0.55 8.37 8.21 2x0sA1 LEU 31 HA -0.14 0.03 0.36 -0.75 4.35 3.84 2x0sA1 LEU 31 HB2 -0.50 0.05 0.05 -0.04 1.64 1.20 2x0sA1 LEU 31 HB3 -0.83 -0.03 -0.14 -0.04 1.64 0.60 2x0sA1 LEU 31 HG -0.23 0.10 0.03 -0.04 1.64 1.50 2x0sA1 LEU 31 HD13 -0.52 -0.04 -0.21 -0.04 0.93 0.12 2x0sA1 LEU 31 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.53 2x0sA1 ALA 32 H -0.16 0.51 -0.31 -0.55 8.40 7.90 2x0sA1 ALA 32 HA 0.02 -0.08 0.26 -0.75 4.34 3.79 2x0sA1 ALA 32 HB3 -0.00 0.08 -0.17 -0.04 1.41 1.28 2x0sA1 GLU 33 H -0.02 0.71 -0.15 -0.55 8.60 8.59 2x0sA1 GLU 33 HA -0.02 -0.09 0.35 -0.75 4.29 3.78 2x0sA1 GLU 33 HB2 0.01 -0.14 0.04 -0.04 2.09 1.96 2x0sA1 GLU 33 HB3 0.02 0.27 0.13 -0.04 1.99 2.37 2x0sA1 GLU 33 HG2 -0.08 0.04 -0.24 -0.04 2.34 2.02 2x0sA1 GLU 33 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 2x0sA1 MET 34 H -0.01 0.54 -0.48 -0.55 8.47 7.98 2x0sA1 MET 34 HA -0.01 -0.02 0.19 -0.75 4.52 3.93 2x0sA1 MET 34 HB2 0.00 0.22 0.16 -0.04 2.15 2.49 2x0sA1 MET 34 HB3 0.04 -0.09 -0.06 -0.04 2.03 1.88 2x0sA1 MET 34 HG2 0.07 0.08 -0.03 -0.04 2.63 2.71 2x0sA1 MET 34 HG3 0.01 -0.09 -0.17 -0.04 2.56 2.27 2x0sA1 MET 34 HE3 0.03 -0.01 -0.15 -0.04 2.10 1.93 2x0sA1 VAL 35 H 0.03 0.53 -0.03 -0.55 8.24 8.21 2x0sA1 VAL 35 HA 0.06 0.19 0.51 -0.75 4.13 4.14 2x0sA1 VAL 35 HB 0.13 0.05 0.05 -0.04 2.12 2.31 2x0sA1 VAL 35 HG13 0.12 0.03 -0.03 -0.04 0.97 1.05 2x0sA1 VAL 35 HG23 0.13 -0.07 -0.22 -0.04 0.95 0.76 2x0sA1 ASN 36 H 0.03 0.51 -0.08 -0.55 8.53 8.44 2x0sA1 ASN 36 HA 0.03 0.17 0.42 -0.75 4.76 4.63 2x0sA1 ASN 36 HB2 -0.01 0.09 0.07 -0.04 2.88 2.99 2x0sA1 ASN 36 HB3 0.01 -0.08 0.06 -0.04 2.79 2.73 2x0sA1 ASN 36 HD21 0.05 0.31 0.13 -0.04 7.03 7.48 2x0sA1 ASN 36 HD22 0.02 -0.22 0.02 -0.04 7.74 7.52 2x0sA1 LEU 37 H -0.03 0.18 -0.64 -0.55 8.37 7.32 2x0sA1 LEU 37 HA -0.09 0.01 0.42 -0.75 4.35 3.93 2x0sA1 LEU 37 HB2 -0.12 0.19 0.16 -0.04 1.64 1.83 2x0sA1 LEU 37 HB3 -0.07 -0.01 0.02 -0.04 1.64 1.53 2x0sA1 LEU 37 HG -0.52 -0.02 -0.02 -0.04 1.64 1.04 2x0sA1 LEU 37 HD13 -0.23 -0.04 -0.08 -0.04 0.93 0.54 2x0sA1 LEU 37 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.71 2x0sA1 GLY 38 H 0.00 0.18 -0.34 -0.55 8.43 7.72 2x0sA1 GLY 38 HA2 0.01 0.08 0.27 -0.51 4.01 3.85 2x0sA1 GLY 38 HA3 -0.01 0.10 0.69 -0.51 4.01 4.28 2x0sA1 ILE 39 H 0.01 0.33 0.10 -0.55 8.25 8.14 2x0sA1 ILE 39 HA -0.00 0.15 0.72 -0.75 4.18 4.30 2x0sA1 ILE 39 HB 0.02 -0.06 -0.02 -0.04 1.89 1.79 2x0sA1 ILE 39 HG12 0.06 -0.05 -0.35 -0.04 1.49 1.11 2x0sA1 ILE 39 HG13 0.06 -0.03 -0.41 -0.04 1.21 0.79 2x0sA1 ILE 39 HG23 0.01 0.07 -0.09 -0.04 0.93 0.88 2x0sA1 ILE 39 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 2x0sA1 PRO 40 HA 0.07 0.11 0.29 -0.51 4.44 4.40 2x0sA1 PRO 40 HB2 -0.20 0.10 0.27 -0.04 2.28 2.40 2x0sA1 PRO 40 HB3 -0.21 0.04 0.12 -0.04 2.02 1.93 2x0sA1 PRO 40 HG2 -0.02 -0.10 -0.02 -0.04 2.03 1.85 2x0sA1 PRO 40 HG3 -0.11 0.00 0.02 -0.04 2.03 1.90 2x0sA1 PRO 40 HD2 -0.01 0.03 0.14 -0.04 3.68 3.81 2x0sA1 PRO 40 HD3 -0.04 0.27 0.23 -0.04 3.65 4.08 2x0sA1 VAL 41 H 0.21 0.31 0.29 -0.55 8.24 8.51 2x0sA1 VAL 41 HA 0.29 0.18 0.84 -0.75 4.13 4.68 2x0sA1 VAL 41 HB 0.17 -0.08 0.04 -0.04 2.12 2.21 2x0sA1 VAL 41 HG13 0.10 0.08 -0.11 -0.04 0.97 0.99 2x0sA1 VAL 41 HG23 0.09 0.03 -0.18 -0.04 0.95 0.86 2x0sA1 PRO 42 HA -0.91 0.05 0.39 -0.51 4.44 3.46 2x0sA1 PRO 42 HB2 -0.24 0.08 0.08 -0.04 2.28 2.16 2x0sA1 PRO 42 HB3 -0.72 0.00 0.02 -0.04 2.02 1.28 2x0sA1 PRO 42 HG2 -0.15 -0.04 0.00 -0.04 2.03 1.80 2x0sA1 PRO 42 HG3 -0.36 -0.04 0.01 -0.04 2.03 1.60 2x0sA1 PRO 42 HD2 0.07 0.14 0.18 -0.04 3.68 4.02 2x0sA1 PRO 42 HD3 0.29 0.08 0.21 -0.04 3.65 4.19 2x0sA1 PRO 43 HA -0.20 0.19 0.43 -0.51 4.44 4.36 2x0sA1 PRO 43 HB2 -0.17 -0.09 0.10 -0.04 2.28 2.08 2x0sA1 PRO 43 HB3 -0.16 -0.00 0.26 -0.04 2.02 2.08 2x0sA1 PRO 43 HG2 -0.07 0.00 0.07 -0.04 2.03 1.99 2x0sA1 PRO 43 HG3 0.10 0.08 0.08 -0.04 2.03 2.24 2x0sA1 PRO 43 HD2 -0.55 0.03 0.18 -0.04 3.68 3.31 2x0sA1 PRO 43 HD3 -0.28 0.21 0.20 -0.04 3.65 3.74 2x0sA1 GLY 44 H -0.94 0.33 0.41 -0.55 8.43 7.69 2x0sA1 GLY 44 HA2 -0.53 -0.14 0.35 -0.51 4.01 3.17 2x0sA1 GLY 44 HA3 -0.66 0.43 0.86 -0.51 4.01 4.12 2x0sA1 PHE 45 H -0.93 0.47 0.34 -0.55 8.34 7.67 2x0sA1 PHE 45 HA -0.27 0.19 0.83 -0.75 4.62 4.61 2x0sA1 PHE 45 HB2 0.01 -0.05 -0.15 -0.04 3.15 2.91 2x0sA1 PHE 45 HB3 -0.11 -0.01 -0.14 -0.04 3.06 2.75 2x0sA1 PHE 45 HD2 -0.12 0.03 -0.32 -0.04 7.28 6.83 2x0sA1 PHE 45 HE2 -0.30 -0.01 -0.11 -0.04 7.38 6.91 2x0sA1 PHE 45 HZ -0.51 -0.00 -0.07 -0.04 7.32 6.70 2x0sA1 THR 46 H 0.40 0.48 0.24 -0.55 8.28 8.85 2x0sA1 THR 46 HA 0.21 0.44 1.31 -0.75 4.39 5.59 2x0sA1 THR 46 HB 0.24 -0.03 0.12 -0.04 4.32 4.61 2x0sA1 THR 46 HG23 0.10 -0.03 -0.19 -0.04 1.22 1.07 2x0sA1 ILE 47 H 0.17 0.45 0.36 -0.55 8.25 8.68 2x0sA1 ILE 47 HA 0.28 0.22 1.11 -0.75 4.18 5.03 2x0sA1 ILE 47 HB 0.21 -0.04 0.23 -0.04 1.89 2.26 2x0sA1 ILE 47 HG12 0.26 -0.02 -0.15 -0.04 1.49 1.53 2x0sA1 ILE 47 HG13 0.22 0.10 -0.05 -0.04 1.21 1.44 2x0sA1 ILE 47 HG23 0.28 0.02 -0.02 -0.04 0.93 1.18 2x0sA1 ILE 47 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.86 2x0sA1 THR 48 H 0.30 0.44 0.27 -0.55 8.28 8.74 2x0sA1 THR 48 HA 0.10 0.24 0.24 -0.75 4.39 4.21 2x0sA1 THR 48 HB 0.07 -0.02 0.14 -0.04 4.32 4.47 2x0sA1 THR 48 HG23 0.31 0.11 -0.04 -0.04 1.22 1.56 2x0sA1 THR 49 H 0.01 0.61 0.30 -0.55 8.28 8.65 2x0sA1 THR 49 HA -0.10 0.16 0.14 -0.75 4.39 3.84 2x0sA1 THR 49 HB -0.14 -0.04 -0.07 -0.04 4.32 4.02 2x0sA1 THR 49 HG23 -0.09 0.08 -0.13 -0.04 1.22 1.04 2x0sA1 GLU 50 H 0.05 0.06 -0.31 -0.55 8.60 7.86 2x0sA1 GLU 50 HA 0.05 0.09 0.40 -0.75 4.29 4.08 2x0sA1 GLU 50 HB2 0.15 -0.06 0.04 -0.04 2.09 2.19 2x0sA1 GLU 50 HB3 0.22 0.03 -0.04 -0.04 1.99 2.16 2x0sA1 GLU 50 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 2x0sA1 GLU 50 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2x0sA1 ALA 51 H 0.36 0.17 -0.18 -0.55 8.40 8.20 2x0sA1 ALA 51 HA -0.03 -0.04 0.41 -0.75 4.34 3.93 2x0sA1 ALA 51 HB3 0.28 0.07 0.04 -0.04 1.41 1.76 2x0sA1 CYS 52 H -0.28 0.24 -0.33 -0.55 8.50 7.58 2x0sA1 CYS 52 HA -2.18 0.03 0.42 -0.75 4.58 2.11 2x0sA1 CYS 52 HB2 -0.46 0.35 0.19 -0.04 2.97 3.00 2x0sA1 CYS 52 HB3 -0.44 0.13 0.17 -0.04 2.97 2.79 2x0sA1 LYS 53 H -0.22 0.53 -0.05 -0.55 8.42 8.12 2x0sA1 LYS 53 HA -0.13 0.06 0.49 -0.75 4.32 3.99 2x0sA1 LYS 53 HB2 -0.09 0.08 0.10 -0.04 1.87 1.91 2x0sA1 LYS 53 HB3 -0.04 0.04 0.21 -0.04 1.79 1.95 2x0sA1 LYS 53 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 2x0sA1 LYS 53 HG3 -0.01 -0.01 -0.34 -0.04 1.46 1.06 2x0sA1 LYS 53 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 2x0sA1 LYS 53 HD3 -0.01 0.09 0.11 -0.04 1.68 1.84 2x0sA1 LYS 53 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2x0sA1 LYS 53 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2x0sA1 THR 54 H -0.04 0.61 -0.09 -0.55 8.28 8.22 2x0sA1 THR 54 HA -0.01 -0.05 0.38 -0.75 4.39 3.95 2x0sA1 THR 54 HB -0.14 0.15 0.13 -0.04 4.32 4.42 2x0sA1 THR 54 HG23 -0.12 -0.01 -0.01 -0.04 1.22 1.03 2x0sA1 TYR 55 H -0.09 0.34 -0.63 -0.55 8.29 7.36 2x0sA1 TYR 55 HA -0.03 0.32 0.84 -0.75 4.56 4.93 2x0sA1 TYR 55 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 2x0sA1 TYR 55 HB3 -0.21 0.13 0.17 -0.04 2.98 3.03 2x0sA1 TYR 55 HD2 0.11 0.07 -0.29 -0.04 7.15 7.00 2x0sA1 TYR 55 HE2 0.10 0.03 -0.15 -0.04 6.85 6.78 2x0sA1 GLN 56 H -0.00 0.33 0.15 -0.55 8.47 8.40 2x0sA1 GLN 56 HA -0.00 0.04 0.51 -0.75 4.36 4.15 2x0sA1 GLN 56 HB2 0.04 0.05 0.28 -0.04 2.15 2.48 2x0sA1 GLN 56 HB3 0.07 -0.05 0.05 -0.04 2.02 2.05 2x0sA1 GLN 56 HG2 0.26 -0.05 0.08 -0.04 2.40 2.65 2x0sA1 GLN 56 HG3 0.24 0.03 0.11 -0.04 2.39 2.72 2x0sA1 GLN 56 HE21 -0.03 -0.14 0.08 -0.04 6.97 6.84 2x0sA1 GLN 56 HE22 0.35 0.22 0.14 -0.04 7.69 8.36 2x0sA1 GLU 57 H -0.04 0.44 -0.12 -0.55 8.60 8.33 2x0sA1 GLU 57 HA -0.03 0.10 0.33 -0.75 4.29 3.93 2x0sA1 GLU 57 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.13 2x0sA1 GLU 57 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 2x0sA1 GLU 57 HG2 -0.02 0.15 -0.00 -0.04 2.34 2.43 2x0sA1 GLU 57 HG3 -0.02 0.01 -0.17 -0.04 2.34 2.12 2x0sA1 THR 58 H -0.15 0.42 -0.68 -0.55 8.28 7.32 2x0sA1 THR 58 HA -0.10 -0.01 0.30 -0.75 4.39 3.83 2x0sA1 THR 58 HB -0.05 0.11 0.15 -0.04 4.32 4.49 2x0sA1 THR 58 HG23 -0.06 -0.04 0.03 -0.04 1.22 1.11 2x0sA1 GLU 59 H -0.14 0.06 0.09 -0.55 8.60 8.06 2x0sA1 GLU 59 HA -0.87 0.34 0.31 -0.75 4.29 3.32 2x0sA1 GLU 59 HB2 -0.09 -0.08 0.16 -0.04 2.09 2.04 2x0sA1 GLU 59 HB3 -0.05 -0.03 0.24 -0.04 1.99 2.11 2x0sA1 GLU 59 HG2 -0.32 0.08 0.04 -0.04 2.34 2.10 2x0sA1 GLU 59 HG3 -0.21 0.02 0.03 -0.04 2.34 2.15 2x0sA1 THR 60 H -0.09 0.65 -0.47 -0.55 8.28 7.82 2x0sA1 THR 60 HA 0.06 0.12 0.66 -0.75 4.39 4.47 2x0sA1 THR 60 HB -0.02 -0.08 -0.13 -0.04 4.32 4.05 2x0sA1 THR 60 HG23 -0.03 -0.02 -0.19 -0.04 1.22 0.94 2x0sA1 ILE 61 H 0.02 0.15 0.09 -0.55 8.25 7.97 2x0sA1 ILE 61 HA -0.01 0.29 0.74 -0.75 4.18 4.45 2x0sA1 ILE 61 HB -0.02 -0.05 0.12 -0.04 1.89 1.89 2x0sA1 ILE 61 HG12 0.19 0.13 -0.02 -0.04 1.49 1.76 2x0sA1 ILE 61 HG13 0.17 0.04 -0.27 -0.04 1.21 1.11 2x0sA1 ILE 61 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2x0sA1 ILE 61 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.84 2x0sA1 PRO 62 HA -0.12 0.08 0.38 -0.51 4.44 4.28 2x0sA1 PRO 62 HB2 -0.48 -0.17 -0.02 -0.04 2.28 1.57 2x0sA1 PRO 62 HB3 -0.21 0.05 0.07 -0.04 2.02 1.89 2x0sA1 PRO 62 HG2 -0.77 0.05 0.02 -0.04 2.03 1.30 2x0sA1 PRO 62 HG3 -0.25 0.13 0.02 -0.04 2.03 1.89 2x0sA1 PRO 62 HD2 -0.29 0.12 0.14 -0.04 3.68 3.60 2x0sA1 PRO 62 HD3 -0.15 0.40 -0.12 -0.04 3.65 3.73 2x0sA1 GLN 63 H -0.07 0.23 0.20 -0.55 8.47 8.28 2x0sA1 GLN 63 HA -0.08 0.16 0.43 -0.75 4.36 4.11 2x0sA1 GLN 63 HB2 -0.04 0.09 0.18 -0.04 2.15 2.33 2x0sA1 GLN 63 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 2x0sA1 GLN 63 HG2 -0.02 0.07 0.03 -0.04 2.40 2.44 2x0sA1 GLN 63 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.24 2x0sA1 GLN 63 HE21 -0.05 0.04 0.03 -0.04 6.97 6.95 2x0sA1 GLN 63 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.66 2x0sA1 GLU 64 H -0.06 0.10 -0.24 -0.55 8.60 7.85 2x0sA1 GLU 64 HA 0.02 0.00 0.39 -0.75 4.29 3.94 2x0sA1 GLU 64 HB2 0.20 0.00 0.01 -0.04 2.09 2.26 2x0sA1 GLU 64 HB3 0.09 0.00 0.06 -0.04 1.99 2.10 2x0sA1 GLU 64 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 2x0sA1 GLU 64 HG3 -0.05 -0.06 -0.07 -0.04 2.34 2.12 2x0sA1 VAL 65 H -0.19 0.49 -0.61 -0.55 8.24 7.39 2x0sA1 VAL 65 HA -0.07 0.09 0.67 -0.75 4.13 4.06 2x0sA1 VAL 65 HB -0.24 0.19 -0.00 -0.04 2.12 2.03 2x0sA1 VAL 65 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 2x0sA1 VAL 65 HG23 -1.09 -0.02 -0.06 -0.04 0.95 -0.26 2x0sA1 ALA 66 H -0.07 0.43 -0.04 -0.55 8.40 8.18 2x0sA1 ALA 66 HA 0.23 0.05 0.49 -0.75 4.34 4.35 2x0sA1 ALA 66 HB3 -0.11 0.06 0.12 -0.04 1.41 1.44 2x0sA1 ASP 67 H 0.00 0.62 0.05 -0.55 8.40 8.53 2x0sA1 ASP 67 HA 0.03 0.04 0.27 -0.75 4.63 4.21 2x0sA1 ASP 67 HB2 0.02 -0.06 0.07 -0.04 2.71 2.71 2x0sA1 ASP 67 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 2x0sA1 GLN 68 H 0.03 0.19 -0.62 -0.55 8.47 7.53 2x0sA1 GLN 68 HA -0.01 0.01 0.27 -0.75 4.36 3.87 2x0sA1 GLN 68 HB2 0.10 0.33 0.21 -0.04 2.15 2.75 2x0sA1 GLN 68 HB3 0.07 0.08 0.07 -0.04 2.02 2.20 2x0sA1 GLN 68 HG2 0.04 -0.06 0.01 -0.04 2.40 2.35 2x0sA1 GLN 68 HG3 -0.00 0.01 0.11 -0.04 2.39 2.46 2x0sA1 GLN 68 HE21 0.32 0.02 -0.00 -0.04 6.97 7.26 2x0sA1 GLN 68 HE22 0.24 0.48 0.16 -0.04 7.69 8.54 2x0sA1 VAL 69 H 0.00 0.63 -0.11 -0.55 8.24 8.22 2x0sA1 VAL 69 HA -0.42 -0.01 0.50 -0.75 4.13 3.45 2x0sA1 VAL 69 HB 0.04 0.05 0.11 -0.04 2.12 2.28 2x0sA1 VAL 69 HG13 -0.25 -0.03 -0.09 -0.04 0.97 0.55 2x0sA1 VAL 69 HG23 0.05 0.17 0.02 -0.04 0.95 1.15 2x0sA1 ARG 70 H 0.02 0.63 -0.05 -0.55 8.46 8.50 2x0sA1 ARG 70 HA -0.01 -0.04 0.50 -0.75 4.34 4.03 2x0sA1 ARG 70 HB2 0.04 0.26 0.11 -0.04 1.90 2.27 2x0sA1 ARG 70 HB3 0.04 -0.04 0.00 -0.04 1.80 1.76 2x0sA1 ARG 70 HG2 0.15 -0.05 -0.00 -0.04 1.67 1.72 2x0sA1 ARG 70 HG3 0.20 0.05 -0.07 -0.04 1.67 1.81 2x0sA1 ARG 70 HD2 0.07 0.02 -0.05 -0.04 3.22 3.21 2x0sA1 ARG 70 HD3 0.09 -0.00 -0.03 -0.04 3.22 3.24 2x0sA1 GLU 71 H -0.07 0.39 -0.37 -0.55 8.60 8.00 2x0sA1 GLU 71 HA -0.04 0.03 0.34 -0.75 4.29 3.87 2x0sA1 GLU 71 HB2 -0.07 0.14 0.16 -0.04 2.09 2.28 2x0sA1 GLU 71 HB3 -0.07 -0.03 -0.02 -0.04 1.99 1.83 2x0sA1 GLU 71 HG2 -0.02 -0.03 -0.12 -0.04 2.34 2.13 2x0sA1 GLU 71 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.24 2x0sA1 ASN 72 H -0.26 0.36 -0.36 -0.55 8.53 7.73 2x0sA1 ASN 72 HA -0.06 0.14 0.44 -0.75 4.76 4.53 2x0sA1 ASN 72 HB2 -0.95 0.09 0.05 -0.04 2.88 2.03 2x0sA1 ASN 72 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.65 2x0sA1 ASN 72 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 2x0sA1 ASN 72 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 2x0sA1 VAL 73 H -0.19 0.49 -0.03 -0.55 8.24 7.97 2x0sA1 VAL 73 HA 0.26 0.02 0.41 -0.75 4.13 4.07 2x0sA1 VAL 73 HB 0.03 0.09 0.15 -0.04 2.12 2.36 2x0sA1 VAL 73 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.00 2x0sA1 VAL 73 HG23 -0.08 0.07 0.01 -0.04 0.95 0.91 2x0sA1 SER 74 H 0.02 0.44 -0.29 -0.55 8.46 8.09 2x0sA1 SER 74 HA 0.07 0.01 0.38 -0.75 4.49 4.20 2x0sA1 SER 74 HB2 0.03 -0.03 0.11 -0.04 3.95 4.01 2x0sA1 SER 74 HB3 0.03 0.08 0.10 -0.04 3.93 4.09 2x0sA1 ARG 75 H 0.06 0.32 -0.84 -0.55 8.46 7.45 2x0sA1 ARG 75 HA -0.03 0.13 0.79 -0.75 4.34 4.48 2x0sA1 ARG 75 HB2 -0.02 0.09 0.25 -0.04 1.90 2.17 2x0sA1 ARG 75 HB3 -0.31 -0.07 -0.03 -0.04 1.80 1.35 2x0sA1 ARG 75 HG2 -0.24 -0.01 0.07 -0.04 1.67 1.44 2x0sA1 ARG 75 HG3 -0.13 0.08 0.00 -0.04 1.67 1.58 2x0sA1 ARG 75 HD2 -0.22 0.01 -0.00 -0.04 3.22 2.97 2x0sA1 ARG 75 HD3 -0.33 -0.05 0.03 -0.04 3.22 2.83 2x0sA1 VAL 76 H 0.23 0.49 0.12 -0.55 8.24 8.54 2x0sA1 VAL 76 HA 0.23 0.04 0.50 -0.75 4.13 4.14 2x0sA1 VAL 76 HB 0.26 0.08 0.12 -0.04 2.12 2.54 2x0sA1 VAL 76 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 2x0sA1 VAL 76 HG23 0.23 0.07 -0.00 -0.04 0.95 1.20 2x0sA1 GLU 77 H 0.12 0.71 -0.02 -0.55 8.60 8.86 2x0sA1 GLU 77 HA 0.03 -0.01 0.22 -0.75 4.29 3.78 2x0sA1 GLU 77 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 2x0sA1 GLU 77 HB3 0.04 0.19 -0.01 -0.04 1.99 2.18 2x0sA1 GLU 77 HG2 0.07 -0.14 -0.02 -0.04 2.34 2.21 2x0sA1 GLU 77 HG3 0.12 0.10 -0.02 -0.04 2.34 2.50 2x0sA1 LYS 78 H 0.05 0.22 -0.45 -0.55 8.42 7.69 2x0sA1 LYS 78 HA 0.03 0.03 0.25 -0.75 4.32 3.88 2x0sA1 LYS 78 HB2 0.02 0.06 0.19 -0.04 1.87 2.10 2x0sA1 LYS 78 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 2x0sA1 LYS 78 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2x0sA1 LYS 78 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 2x0sA1 LYS 78 HD2 -0.02 0.00 0.09 -0.04 1.69 1.72 2x0sA1 LYS 78 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2x0sA1 LYS 78 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2x0sA1 LYS 78 HE3 0.00 0.00 0.05 -0.04 2.99 3.00 2x0sA1 GLU 79 H 0.09 0.31 -0.44 -0.55 8.60 8.02 2x0sA1 GLU 79 HA 0.09 0.01 0.21 -0.75 4.29 3.85 2x0sA1 GLU 79 HB2 0.18 -0.08 0.08 -0.04 2.09 2.23 2x0sA1 GLU 79 HB3 0.17 0.05 0.22 -0.04 1.99 2.39 2x0sA1 GLU 79 HG2 0.17 -0.07 -0.05 -0.04 2.34 2.35 2x0sA1 GLU 79 HG3 0.20 0.08 -0.55 -0.04 2.34 2.03 2x0sA1 MET 80 H 0.07 0.49 -0.04 -0.55 8.47 8.44 2x0sA1 MET 80 HA 0.15 0.07 0.53 -0.75 4.52 4.52 2x0sA1 MET 80 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 2x0sA1 MET 80 HB3 -0.01 -0.08 0.03 -0.04 2.03 1.94 2x0sA1 MET 80 HG2 -0.01 0.05 0.05 -0.04 2.63 2.68 2x0sA1 MET 80 HG3 -0.13 -0.11 -0.02 -0.04 2.56 2.27 2x0sA1 MET 80 HE3 -0.22 -0.01 0.00 -0.04 2.10 1.83 2x0sA1 GLY 81 H 0.04 0.72 -0.08 -0.55 8.43 8.57 2x0sA1 GLY 81 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 2x0sA1 GLY 81 HA3 0.03 0.11 0.84 -0.51 4.01 4.48 2x0sA1 ALA 82 H -0.02 0.01 -0.28 -0.55 8.40 7.57 2x0sA1 ALA 82 HA -0.04 0.10 0.30 -0.75 4.34 3.94 2x0sA1 ALA 82 HB3 -0.08 -0.04 -0.22 -0.04 1.41 1.03 2x0sA1 LYS 83 H -0.06 0.59 0.15 -0.55 8.42 8.55 2x0sA1 LYS 83 HA 0.03 0.09 0.80 -0.75 4.32 4.49 2x0sA1 LYS 83 HB2 -0.03 0.10 0.02 -0.04 1.87 1.92 2x0sA1 LYS 83 HB3 -0.02 -0.14 -0.08 -0.04 1.79 1.51 2x0sA1 LYS 83 HG2 0.01 0.17 -0.09 -0.04 1.46 1.51 2x0sA1 LYS 83 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2x0sA1 LYS 83 HD2 0.05 -0.06 0.04 -0.04 1.69 1.68 2x0sA1 LYS 83 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2x0sA1 LYS 83 HE2 -0.00 -0.04 -0.13 -0.04 2.99 2.78 2x0sA1 LYS 83 HE3 -0.00 -0.05 -0.38 -0.04 2.99 2.51 2x0sA1 PHE 84 H 0.16 0.18 0.05 -0.55 8.34 8.18 2x0sA1 PHE 84 HA -0.11 0.06 0.57 -0.75 4.62 4.37 2x0sA1 PHE 84 HB2 -0.01 0.02 0.04 -0.04 3.15 3.16 2x0sA1 PHE 84 HB3 0.05 -0.02 0.12 -0.04 3.06 3.17 2x0sA1 PHE 84 HD2 -0.04 0.19 0.02 -0.04 7.28 7.40 2x0sA1 PHE 84 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.21 2x0sA1 PHE 84 HZ 0.10 0.18 -0.22 -0.04 7.32 7.34 2x0sA1 GLY 85 H -0.24 0.16 0.31 -0.55 8.43 8.12 2x0sA1 GLY 85 HA2 -0.35 0.04 0.34 -0.51 4.01 3.53 2x0sA1 GLY 85 HA3 -0.34 0.10 0.63 -0.51 4.01 3.89 2x0sA1 ASP 86 H -0.11 0.40 -0.13 -0.55 8.40 8.01 2x0sA1 ASP 86 HA -0.08 0.21 0.82 -0.75 4.63 4.82 2x0sA1 ASP 86 HB2 -0.05 0.04 -0.12 -0.04 2.71 2.54 2x0sA1 ASP 86 HB3 -0.06 0.15 -0.00 -0.04 2.70 2.75 2x0sA1 PRO 87 HA -0.11 0.04 0.13 -0.51 4.44 3.99 2x0sA1 PRO 87 HB2 -0.05 0.07 -0.14 -0.04 2.28 2.13 2x0sA1 PRO 87 HB3 -0.06 0.03 -0.21 -0.04 2.02 1.75 2x0sA1 PRO 87 HG2 -0.05 0.03 -0.03 -0.04 2.03 1.94 2x0sA1 PRO 87 HG3 -0.07 -0.05 -0.07 -0.04 2.03 1.80 2x0sA1 PRO 87 HD2 -0.05 0.09 0.12 -0.04 3.68 3.79 2x0sA1 PRO 87 HD3 -0.07 0.39 0.31 -0.04 3.65 4.23 2x0sA1 ALA 88 H -0.07 -0.05 -0.67 -0.55 8.40 7.06 2x0sA1 ALA 88 HA -0.07 0.18 0.65 -0.75 4.34 4.34 2x0sA1 ALA 88 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.29 2x0sA1 ASN 89 H -0.09 0.04 -0.07 -0.55 8.53 7.87 2x0sA1 ASN 89 HA -0.16 0.24 0.57 -0.75 4.76 4.66 2x0sA1 ASN 89 HB2 -0.07 0.01 0.00 -0.04 2.88 2.78 2x0sA1 ASN 89 HB3 -0.06 -0.06 0.18 -0.04 2.79 2.81 2x0sA1 ASN 89 HD21 -0.04 0.01 -0.16 -0.04 7.03 6.80 2x0sA1 ASN 89 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.59 2x0sA1 PRO 90 HA -0.14 0.12 0.52 -0.51 4.44 4.42 2x0sA1 PRO 90 HB2 -0.24 -0.03 -0.18 -0.04 2.28 1.79 2x0sA1 PRO 90 HB3 -0.21 -0.01 -0.09 -0.04 2.02 1.66 2x0sA1 PRO 90 HG2 -0.50 -0.02 -0.04 -0.04 2.03 1.43 2x0sA1 PRO 90 HG3 -0.59 0.06 -0.07 -0.04 2.03 1.39 2x0sA1 PRO 90 HD2 -0.31 0.17 -0.09 -0.04 3.68 3.41 2x0sA1 PRO 90 HD3 -0.24 0.18 -0.44 -0.04 3.65 3.11 2x0sA1 LEU 91 H -0.08 0.14 0.09 -0.55 8.37 7.98 2x0sA1 LEU 91 HA -0.16 0.20 0.73 -0.75 4.35 4.36 2x0sA1 LEU 91 HB2 -0.12 0.04 -0.26 -0.04 1.64 1.26 2x0sA1 LEU 91 HB3 -0.06 -0.13 -0.29 -0.04 1.64 1.11 2x0sA1 LEU 91 HG -0.52 0.09 -0.25 -0.04 1.64 0.92 2x0sA1 LEU 91 HD13 -0.15 0.02 -0.20 -0.04 0.93 0.56 2x0sA1 LEU 91 HD23 -0.55 -0.03 -0.24 -0.04 0.89 0.03 2x0sA1 LEU 92 H -0.19 0.22 0.11 -0.55 8.37 7.96 2x0sA1 LEU 92 HA -0.10 0.32 0.95 -0.75 4.35 4.77 2x0sA1 LEU 92 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.58 2x0sA1 LEU 92 HB3 -0.00 -0.00 -0.11 -0.04 1.64 1.48 2x0sA1 LEU 92 HG -0.04 -0.02 -0.30 -0.04 1.64 1.24 2x0sA1 LEU 92 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 2x0sA1 LEU 92 HD23 -0.06 0.05 -0.47 -0.04 0.89 0.37 2x0sA1 PHE 93 H 0.01 0.63 0.21 -0.55 8.34 8.64 2x0sA1 PHE 93 HA -0.14 0.39 1.05 -0.75 4.62 5.16 2x0sA1 PHE 93 HB2 -0.15 -0.03 -0.04 -0.04 3.15 2.89 2x0sA1 PHE 93 HB3 -0.19 0.03 -0.02 -0.04 3.06 2.84 2x0sA1 PHE 93 HD2 -0.47 0.05 -0.37 -0.04 7.28 6.45 2x0sA1 PHE 93 HE2 -0.67 -0.01 -0.17 -0.04 7.38 6.48 2x0sA1 PHE 93 HZ -0.16 -0.03 -0.10 -0.04 7.32 7.00 2x0sA1 SER 94 H 0.08 0.65 0.40 -0.55 8.46 9.05 2x0sA1 SER 94 HA 0.04 0.22 1.02 -0.75 4.49 5.02 2x0sA1 SER 94 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2x0sA1 SER 94 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 2x0sA1 VAL 95 H 0.03 0.65 0.32 -0.55 8.24 8.69 2x0sA1 VAL 95 HA -0.08 0.33 1.15 -0.75 4.13 4.77 2x0sA1 VAL 95 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 2x0sA1 VAL 95 HG13 -0.08 0.00 -0.21 -0.04 0.97 0.64 2x0sA1 VAL 95 HG23 -0.09 -0.02 -0.24 -0.04 0.95 0.55 2x0sA1 ARG 96 H -0.04 0.38 0.21 -0.55 8.46 8.45 2x0sA1 ARG 96 HA 0.01 0.28 0.94 -0.75 4.34 4.82 2x0sA1 ARG 96 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.79 2x0sA1 ARG 96 HB3 0.01 0.01 0.03 -0.04 1.80 1.80 2x0sA1 ARG 96 HG2 0.00 -0.05 -0.31 -0.04 1.67 1.28 2x0sA1 ARG 96 HG3 -0.02 -0.06 -0.42 -0.04 1.67 1.13 2x0sA1 ARG 96 HD2 -0.02 0.04 -0.14 -0.04 3.22 3.06 2x0sA1 ARG 96 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.08 2x0sA1 SER 97 H 0.03 0.25 0.14 -0.55 8.46 8.33 2x0sA1 SER 97 HA 0.04 0.16 0.61 -0.75 4.49 4.55 2x0sA1 SER 97 HB2 0.11 -0.02 -0.15 -0.04 3.95 3.85 2x0sA1 SER 97 HB3 0.09 0.09 -0.02 -0.04 3.93 4.06 2x0sA1 GLY 98 H 0.07 0.62 0.06 -0.55 8.43 8.64 2x0sA1 GLY 98 HA2 0.02 0.05 0.60 -0.51 4.01 4.17 2x0sA1 GLY 98 HA3 0.03 -0.02 0.18 -0.51 4.01 3.69 2x0sA1 ALA 99 H 0.04 0.25 -0.01 -0.55 8.40 8.14 2x0sA1 ALA 99 HA 0.05 -0.24 0.48 -0.75 4.34 3.87 2x0sA1 ALA 99 HB3 0.13 0.13 0.24 -0.04 1.41 1.87 2x0sA1 ALA 100 H 0.03 0.03 0.21 -0.55 8.40 8.12 2x0sA1 ALA 100 HA 0.03 0.11 0.42 -0.75 4.34 4.14 2x0sA1 ALA 100 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2x0sA1 ALA 101 H 0.04 -0.07 -0.58 -0.55 8.40 7.25 2x0sA1 ALA 101 HA -0.00 0.08 0.13 -0.75 4.34 3.79 2x0sA1 ALA 101 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2x0sA1 SER 102 H 0.00 0.50 -0.56 -0.55 8.46 7.86 2x0sA1 SER 102 HA -0.15 0.09 0.32 -0.75 4.49 4.00 2x0sA1 SER 102 HB2 -0.10 0.12 -0.33 -0.04 3.95 3.60 2x0sA1 SER 102 HB3 0.05 -0.01 -0.02 -0.04 3.93 3.91 2x0sA1 MET 107 HA 0.08 0.00 0.23 -0.75 4.52 4.08 2x0sA1 MET 107 HB2 0.13 -0.06 -0.05 -0.04 2.15 2.13 2x0sA1 MET 107 HB3 0.15 0.11 0.04 -0.04 2.03 2.28 2x0sA1 MET 107 HG2 0.17 -0.09 0.06 -0.04 2.63 2.73 2x0sA1 MET 107 HG3 0.23 0.06 -0.01 -0.04 2.56 2.79 2x0sA1 MET 107 HE3 0.04 0.05 -0.00 -0.04 2.10 2.15 2x0sA1 ASP 108 H 0.07 0.05 0.06 -0.55 8.40 8.04 2x0sA1 ASP 108 HA 0.05 -0.03 0.31 -0.75 4.63 4.21 2x0sA1 ASP 108 HB2 0.04 0.08 -0.82 -0.04 2.71 1.97 2x0sA1 ASP 108 HB3 0.03 0.00 -0.05 -0.04 2.70 2.64 2x0sA1 THR 109 H 0.04 0.22 0.18 -0.55 8.28 8.17 2x0sA1 THR 109 HA 0.03 0.33 1.07 -0.75 4.39 5.06 2x0sA1 THR 109 HB 0.03 0.03 -0.21 -0.04 4.32 4.13 2x0sA1 THR 109 HG23 0.04 -0.02 0.00 -0.04 1.22 1.19 2x0sA1 VAL 110 H 0.04 0.72 0.34 -0.55 8.24 8.79 2x0sA1 VAL 110 HA 0.10 0.16 1.08 -0.75 4.13 4.71 2x0sA1 VAL 110 HB 0.09 -0.02 0.18 -0.04 2.12 2.32 2x0sA1 VAL 110 HG13 0.26 -0.03 -0.20 -0.04 0.97 0.96 2x0sA1 VAL 110 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 2x0sA1 LEU 111 H 0.12 0.15 0.15 -0.55 8.37 8.24 2x0sA1 LEU 111 HA 0.06 0.20 1.04 -0.75 4.35 4.89 2x0sA1 LEU 111 HB2 0.10 -0.00 0.03 -0.04 1.64 1.73 2x0sA1 LEU 111 HB3 0.07 -0.03 0.10 -0.04 1.64 1.75 2x0sA1 LEU 111 HG 0.06 0.00 -0.09 -0.04 1.64 1.58 2x0sA1 LEU 111 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 2x0sA1 LEU 111 HD23 0.02 0.02 -0.16 -0.04 0.89 0.72 2x0sA1 ASN 112 H 0.04 0.18 0.10 -0.55 8.53 8.30 2x0sA1 ASN 112 HA 0.01 0.02 0.22 -0.75 4.76 4.25 2x0sA1 ASN 112 HB2 -0.07 0.14 -0.21 -0.04 2.88 2.69 2x0sA1 ASN 112 HB3 -0.11 -0.05 0.04 -0.04 2.79 2.63 2x0sA1 ASN 112 HD21 0.10 -0.02 -0.10 -0.04 7.03 6.98 2x0sA1 ASN 112 HD22 0.10 0.09 -0.18 -0.04 7.74 7.71 2x0sA1 LEU 113 H 0.01 0.37 -0.36 -0.55 8.37 7.85 2x0sA1 LEU 113 HA -0.16 0.02 0.53 -0.75 4.35 3.98 2x0sA1 LEU 113 HB2 0.14 0.07 -0.08 -0.04 1.64 1.73 2x0sA1 LEU 113 HB3 0.16 -0.11 -0.04 -0.04 1.64 1.61 2x0sA1 LEU 113 HG 0.26 -0.05 -0.02 -0.04 1.64 1.79 2x0sA1 LEU 113 HD13 0.20 0.06 -0.08 -0.04 0.93 1.07 2x0sA1 LEU 113 HD23 0.24 -0.01 -0.28 -0.04 0.89 0.79 2x0sA1 GLY 114 H -0.09 0.16 0.22 -0.55 8.43 8.17 2x0sA1 GLY 114 HA2 0.06 -0.03 0.27 -0.51 4.01 3.80 2x0sA1 GLY 114 HA3 0.16 0.19 0.81 -0.51 4.01 4.67 2x0sA1 LEU 115 H -0.43 0.20 0.12 -0.55 8.37 7.71 2x0sA1 LEU 115 HA -0.13 0.05 0.59 -0.75 4.35 4.10 2x0sA1 LEU 115 HB2 -0.65 0.10 0.13 -0.04 1.64 1.18 2x0sA1 LEU 115 HB3 -0.02 -0.05 -0.11 -0.04 1.64 1.42 2x0sA1 LEU 115 HG -0.16 0.09 -0.08 -0.04 1.64 1.45 2x0sA1 LEU 115 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 2x0sA1 LEU 115 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 2x0sA1 ASN 116 H -0.16 0.23 0.19 -0.55 8.53 8.24 2x0sA1 ASN 116 HA 0.10 0.18 0.41 -0.75 4.76 4.70 2x0sA1 ASN 116 HB2 0.07 -0.13 0.21 -0.04 2.88 2.99 2x0sA1 ASN 116 HB3 0.07 0.28 -0.04 -0.04 2.79 3.06 2x0sA1 ASN 116 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 2x0sA1 ASN 116 HD22 -0.01 0.14 0.08 -0.04 7.74 7.91 2x0sA1 LYS 117 H 0.05 0.25 0.13 -0.55 8.42 8.29 2x0sA1 LYS 117 HA -0.13 0.04 0.15 -0.75 4.32 3.64 2x0sA1 LYS 117 HB2 0.05 -0.01 0.16 -0.04 1.87 2.02 2x0sA1 LYS 117 HB3 0.03 0.05 -0.00 -0.04 1.79 1.83 2x0sA1 LYS 117 HG2 0.18 -0.01 0.03 -0.04 1.46 1.62 2x0sA1 LYS 117 HG3 0.15 0.04 0.08 -0.04 1.46 1.69 2x0sA1 LYS 117 HD2 0.11 0.05 0.01 -0.04 1.69 1.83 2x0sA1 LYS 117 HD3 0.09 0.02 0.02 -0.04 1.68 1.77 2x0sA1 LYS 117 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.98 2x0sA1 LYS 117 HE3 0.11 -0.03 -0.00 -0.04 2.99 3.02 2x0sA1 VAL 118 H -0.02 0.10 -0.09 -0.55 8.24 7.69 2x0sA1 VAL 118 HA -0.02 0.09 0.35 -0.75 4.13 3.80 2x0sA1 VAL 118 HB -0.04 0.02 -0.01 -0.04 2.12 2.05 2x0sA1 VAL 118 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 2x0sA1 VAL 118 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 2x0sA1 THR 119 H -0.08 0.11 -0.13 -0.55 8.28 7.63 2x0sA1 THR 119 HA -0.06 0.10 0.38 -0.75 4.39 4.06 2x0sA1 THR 119 HB -0.11 -0.07 0.15 -0.04 4.32 4.24 2x0sA1 THR 119 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.02 2x0sA1 VAL 120 H -0.15 0.34 -0.52 -0.55 8.24 7.35 2x0sA1 VAL 120 HA -0.10 0.09 0.46 -0.75 4.13 3.83 2x0sA1 VAL 120 HB -0.27 0.10 0.13 -0.04 2.12 2.03 2x0sA1 VAL 120 HG13 -0.57 -0.02 -0.19 -0.04 0.97 0.16 2x0sA1 VAL 120 HG23 -0.75 0.11 -0.20 -0.04 0.95 0.07 2x0sA1 ASP 121 H -0.09 0.63 0.15 -0.55 8.40 8.54 2x0sA1 ASP 121 HA -0.04 -0.00 0.68 -0.75 4.63 4.51 2x0sA1 ASP 121 HB2 0.03 -0.00 0.21 -0.04 2.71 2.91 2x0sA1 ASP 121 HB3 0.04 -0.04 0.11 -0.04 2.70 2.77 2x0sA1 ALA 122 H 0.01 -0.05 -1.05 -0.55 8.40 6.76 2x0sA1 ALA 122 HA 0.02 0.12 0.55 -0.75 4.34 4.28 2x0sA1 ALA 122 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2x0sA1 TRP 123 H 0.14 0.08 -0.06 -0.55 7.97 7.58 2x0sA1 TRP 123 HA -0.08 0.20 0.59 -0.75 4.62 4.57 2x0sA1 TRP 123 HB2 -0.14 0.27 0.23 -0.04 3.23 3.55 2x0sA1 TRP 123 HB3 -0.17 -0.04 0.25 -0.04 3.23 3.23 2x0sA1 TRP 123 HD1 -0.07 -0.00 0.07 -0.04 7.22 7.17 2x0sA1 TRP 123 HE1 -0.10 -0.01 -0.02 -0.04 10.20 10.04 2x0sA1 TRP 123 HE3 -0.19 0.03 -0.07 -0.04 7.59 7.33 2x0sA1 TRP 123 HZ2 -0.32 -0.04 -0.08 -0.04 7.44 6.96 2x0sA1 TRP 123 HZ3 -0.18 -0.03 -0.11 -0.04 7.13 6.77 2x0sA1 TRP 123 HH2 -0.61 -0.04 -0.11 -0.04 7.19 6.38 2x0sA1 VAL 124 H 0.02 0.41 0.10 -0.55 8.24 8.22 2x0sA1 VAL 124 HA -0.09 0.04 0.34 -0.75 4.13 3.65 2x0sA1 VAL 124 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 2x0sA1 VAL 124 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 2x0sA1 VAL 124 HG23 -0.25 0.01 0.04 -0.04 0.95 0.71 2x0sA1 ARG 125 H 0.03 0.11 -0.46 -0.55 8.46 7.59 2x0sA1 ARG 125 HA 0.03 0.04 0.46 -0.75 4.34 4.12 2x0sA1 ARG 125 HB2 0.03 -0.05 0.02 -0.04 1.90 1.86 2x0sA1 ARG 125 HB3 0.03 0.10 0.02 -0.04 1.80 1.91 2x0sA1 ARG 125 HG2 0.02 0.05 0.13 -0.04 1.67 1.83 2x0sA1 ARG 125 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2x0sA1 ARG 125 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2x0sA1 ARG 125 HD3 0.01 0.05 0.07 -0.04 3.22 3.31 2x0sA1 ARG 126 H 0.06 -0.00 -0.38 -0.55 8.46 7.59 2x0sA1 ARG 126 HA 0.04 0.05 0.65 -0.75 4.34 4.32 2x0sA1 ARG 126 HB2 0.07 0.31 -0.60 -0.04 1.90 1.64 2x0sA1 ARG 126 HB3 0.17 0.14 -0.14 -0.04 1.80 1.92 2x0sA1 ARG 126 HG2 0.02 -0.09 0.10 -0.04 1.67 1.66 2x0sA1 ARG 126 HG3 0.02 -0.06 0.13 -0.04 1.67 1.72 2x0sA1 ARG 126 HD2 -0.03 -0.09 0.09 -0.04 3.22 3.14 2x0sA1 ARG 126 HD3 0.00 0.30 0.05 -0.04 3.22 3.53 2x0sA1 ALA 127 H 0.08 0.08 -0.07 -0.55 8.40 7.94 2x0sA1 ALA 127 HA 0.05 0.06 0.45 -0.75 4.34 4.15 2x0sA1 ALA 127 HB3 0.14 0.07 0.19 -0.04 1.41 1.77 2x0sA1 PRO 128 HA -0.02 0.09 0.48 -0.51 4.44 4.48 2x0sA1 PRO 128 HB2 0.01 0.02 0.13 -0.04 2.28 2.39 2x0sA1 PRO 128 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 2x0sA1 PRO 128 HG2 0.01 0.05 0.07 -0.04 2.03 2.13 2x0sA1 PRO 128 HG3 0.02 0.15 0.18 -0.04 2.03 2.35 2x0sA1 PRO 128 HD2 0.02 0.12 0.14 -0.04 3.68 3.92 2x0sA1 PRO 128 HD3 0.03 0.17 0.10 -0.04 3.65 3.91 2x0sA1 ARG 129 H 0.00 0.19 -0.35 -0.55 8.46 7.76 2x0sA1 ARG 129 HA -0.01 0.13 0.74 -0.75 4.34 4.44 2x0sA1 ARG 129 HB2 -0.01 0.06 0.07 -0.04 1.90 1.99 2x0sA1 ARG 129 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 2x0sA1 ARG 129 HG2 -0.00 0.01 0.07 -0.04 1.67 1.70 2x0sA1 ARG 129 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2x0sA1 ARG 129 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2x0sA1 ARG 129 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2x0sA1 LEU 130 H -0.04 0.41 -0.05 -0.55 8.37 8.13 2x0sA1 LEU 130 HA -0.04 0.17 0.60 -0.75 4.35 4.33 2x0sA1 LEU 130 HB2 -0.20 0.13 0.08 -0.04 1.64 1.62 2x0sA1 LEU 130 HB3 -0.11 -0.10 0.14 -0.04 1.64 1.54 2x0sA1 LEU 130 HG -0.02 0.03 0.05 -0.04 1.64 1.67 2x0sA1 LEU 130 HD13 -0.04 0.02 0.03 -0.04 0.93 0.89 2x0sA1 LEU 130 HD23 -0.08 -0.01 -0.20 -0.04 0.89 0.57 2x0sA1 GLU 131 H -0.04 0.34 -0.40 -0.55 8.60 7.95 2x0sA1 GLU 131 HA -0.12 0.07 0.35 -0.75 4.29 3.84 2x0sA1 GLU 131 HB2 -0.00 0.10 0.15 -0.04 2.09 2.30 2x0sA1 GLU 131 HB3 0.02 0.03 0.06 -0.04 1.99 2.05 2x0sA1 GLU 131 HG2 0.20 -0.07 -0.06 -0.04 2.34 2.37 2x0sA1 GLU 131 HG3 0.11 -0.00 0.04 -0.04 2.34 2.45 2x0sA1 ARG 132 H 0.01 0.22 -0.26 -0.55 8.46 7.87 2x0sA1 ARG 132 HA 0.04 -0.01 0.44 -0.75 4.34 4.05 2x0sA1 ARG 132 HB2 0.01 -0.03 0.11 -0.04 1.90 1.96 2x0sA1 ARG 132 HB3 0.03 0.06 0.09 -0.04 1.80 1.94 2x0sA1 ARG 132 HG2 0.03 0.08 -0.06 -0.04 1.67 1.68 2x0sA1 ARG 132 HG3 0.04 -0.02 -0.47 -0.04 1.67 1.19 2x0sA1 ARG 132 HD2 0.01 -0.18 -0.03 -0.04 3.22 2.98 2x0sA1 ARG 132 HD3 0.01 0.08 0.02 -0.04 3.22 3.30 2x0sA1 PHE 133 H 0.07 0.14 -0.31 -0.55 8.34 7.69 2x0sA1 PHE 133 HA -0.08 0.05 0.27 -0.75 4.62 4.10 2x0sA1 PHE 133 HB2 -0.10 0.00 0.06 -0.04 3.15 3.07 2x0sA1 PHE 133 HB3 -0.23 0.15 0.17 -0.04 3.06 3.11 2x0sA1 PHE 133 HD2 -0.29 0.03 -0.07 -0.04 7.28 6.91 2x0sA1 PHE 133 HE2 -0.18 0.02 -0.09 -0.04 7.38 7.09 2x0sA1 PHE 133 HZ 0.19 0.02 -0.09 -0.04 7.32 7.39 2x0sA1 VAL 134 H -0.28 0.61 -0.06 -0.55 8.24 7.96 2x0sA1 VAL 134 HA -0.82 0.04 0.30 -0.75 4.13 2.90 2x0sA1 VAL 134 HB -0.57 0.02 0.07 -0.04 2.12 1.61 2x0sA1 VAL 134 HG13 -0.61 0.01 -0.12 -0.04 0.97 0.21 2x0sA1 VAL 134 HG23 -1.24 0.08 -0.05 -0.04 0.95 -0.29 2x0sA1 TYR 135 H -0.13 0.39 -0.21 -0.55 8.29 7.80 2x0sA1 TYR 135 HA -0.05 0.00 0.39 -0.75 4.56 4.16 2x0sA1 TYR 135 HB2 -0.10 0.13 0.11 -0.04 3.06 3.16 2x0sA1 TYR 135 HB3 -0.08 -0.08 -0.14 -0.04 2.98 2.64 2x0sA1 TYR 135 HD2 -0.04 0.15 0.03 -0.04 7.15 7.25 2x0sA1 TYR 135 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 2x0sA1 ASP 136 H -0.07 0.51 -0.20 -0.55 8.40 8.09 2x0sA1 ASP 136 HA -0.04 -0.02 0.39 -0.75 4.63 4.20 2x0sA1 ASP 136 HB2 -0.05 0.13 0.12 -0.04 2.71 2.87 2x0sA1 ASP 136 HB3 -0.21 0.12 0.13 -0.04 2.70 2.69 2x0sA1 SER 137 H -0.42 0.67 -0.13 -0.55 8.46 8.03 2x0sA1 SER 137 HA -0.11 -0.02 0.37 -0.75 4.49 3.98 2x0sA1 SER 137 HB2 -0.42 0.14 0.07 -0.04 3.95 3.70 2x0sA1 SER 137 HB3 -0.17 -0.06 -0.03 -0.04 3.93 3.64 2x0sA1 TYR 138 H -0.02 0.57 -0.12 -0.55 8.29 8.17 2x0sA1 TYR 138 HA 0.05 0.05 0.45 -0.75 4.56 4.35 2x0sA1 TYR 138 HB2 -0.16 0.07 0.04 -0.04 3.06 2.97 2x0sA1 TYR 138 HB3 -0.07 0.00 0.10 -0.04 2.98 2.97 2x0sA1 TYR 138 HD2 0.08 0.01 -0.05 -0.04 7.15 7.15 2x0sA1 TYR 138 HE2 0.03 0.07 -0.17 -0.04 6.85 6.74 2x0sA1 ARG 139 H -0.00 0.69 0.01 -0.55 8.46 8.61 2x0sA1 ARG 139 HA -0.17 0.00 0.40 -0.75 4.34 3.82 2x0sA1 ARG 139 HB2 -0.27 -0.04 -0.01 -0.04 1.90 1.53 2x0sA1 ARG 139 HB3 -0.21 -0.03 0.08 -0.04 1.80 1.61 2x0sA1 ARG 139 HG2 -0.08 -0.09 -0.00 -0.04 1.67 1.46 2x0sA1 ARG 139 HG3 -0.03 0.30 0.20 -0.04 1.67 2.10 2x0sA1 ARG 139 HD2 0.07 -0.01 -0.37 -0.04 3.22 2.87 2x0sA1 ARG 139 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2x0sA1 ARG 140 H 0.00 0.63 -0.24 -0.55 8.46 8.29 2x0sA1 ARG 140 HA 0.03 -0.02 0.39 -0.75 4.34 3.98 2x0sA1 ARG 140 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 2x0sA1 ARG 140 HB3 0.05 -0.06 -0.03 -0.04 1.80 1.72 2x0sA1 ARG 140 HG2 0.02 -0.07 0.02 -0.04 1.67 1.60 2x0sA1 ARG 140 HG3 -0.01 0.09 -0.15 -0.04 1.67 1.56 2x0sA1 ARG 140 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.15 2x0sA1 ARG 140 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2x0sA1 PHE 141 H 0.17 0.72 -0.14 -0.55 8.34 8.54 2x0sA1 PHE 141 HA 0.04 -0.02 0.33 -0.75 4.62 4.22 2x0sA1 PHE 141 HB2 0.08 -0.01 0.04 -0.04 3.15 3.22 2x0sA1 PHE 141 HB3 0.08 0.11 0.23 -0.04 3.06 3.43 2x0sA1 PHE 141 HD2 0.20 0.02 -0.03 -0.04 7.28 7.43 2x0sA1 PHE 141 HE2 0.31 0.08 -0.04 -0.04 7.38 7.69 2x0sA1 PHE 141 HZ 0.04 -0.01 0.01 -0.04 7.32 7.31 2x0sA1 ILE 142 H -0.26 0.84 -0.05 -0.55 8.25 8.23 2x0sA1 ILE 142 HA -0.84 0.01 0.36 -0.75 4.18 2.96 2x0sA1 ILE 142 HB -0.42 0.08 0.07 -0.04 1.89 1.58 2x0sA1 ILE 142 HG12 -1.70 -0.05 -0.03 -0.04 1.49 -0.33 2x0sA1 ILE 142 HG13 -1.00 0.31 0.01 -0.04 1.21 0.49 2x0sA1 ILE 142 HG23 -0.68 -0.02 -0.17 -0.04 0.93 0.02 2x0sA1 ILE 142 HD13 -1.07 -0.04 -0.14 -0.04 0.88 -0.41 2x0sA1 THR 143 H -0.26 0.45 -0.47 -0.55 8.28 7.46 2x0sA1 THR 143 HA -0.77 0.02 0.46 -0.75 4.39 3.35 2x0sA1 THR 143 HB -0.13 0.12 0.15 -0.04 4.32 4.42 2x0sA1 THR 143 HG23 -0.22 -0.04 -0.02 -0.04 1.22 0.90 2x0sA1 MET 144 H -0.08 0.59 0.09 -0.55 8.47 8.52 2x0sA1 MET 144 HA -0.01 -0.02 0.41 -0.75 4.52 4.15 2x0sA1 MET 144 HB2 0.07 0.10 0.21 -0.04 2.15 2.49 2x0sA1 MET 144 HB3 0.11 0.03 -0.04 -0.04 2.03 2.09 2x0sA1 MET 144 HG2 0.05 0.02 0.13 -0.04 2.63 2.78 2x0sA1 MET 144 HG3 0.05 -0.02 0.08 -0.04 2.56 2.63 2x0sA1 MET 144 HE3 0.25 0.03 0.02 -0.04 2.10 2.36 2x0sA1 TYR 145 H -0.10 0.60 -0.36 -0.55 8.29 7.88 2x0sA1 TYR 145 HA -0.08 -0.01 0.38 -0.75 4.56 4.10 2x0sA1 TYR 145 HB2 -0.59 0.10 0.08 -0.04 3.06 2.61 2x0sA1 TYR 145 HB3 -0.25 0.08 0.12 -0.04 2.98 2.88 2x0sA1 TYR 145 HD2 -0.22 0.01 -0.11 -0.04 7.15 6.79 2x0sA1 TYR 145 HE2 -0.09 0.05 -0.06 -0.04 6.85 6.71 2x0sA1 ALA 146 H -0.03 0.50 -0.06 -0.55 8.40 8.26 2x0sA1 ALA 146 HA 0.13 0.02 0.16 -0.75 4.34 3.89 2x0sA1 ALA 146 HB3 0.23 0.01 0.06 -0.04 1.41 1.67 2x0sA1 ASP 147 H -0.01 0.70 -0.14 -0.55 8.40 8.40 2x0sA1 ASP 147 HA 0.06 -0.10 0.43 -0.75 4.63 4.26 2x0sA1 ASP 147 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 2x0sA1 ASP 147 HB3 -0.00 0.03 0.16 -0.04 2.70 2.85 2x0sA1 ILE 148 H -0.04 0.55 0.00 -0.55 8.25 8.21 2x0sA1 ILE 148 HA -0.02 0.05 0.36 -0.75 4.18 3.82 2x0sA1 ILE 148 HB -0.05 0.09 0.17 -0.04 1.89 2.07 2x0sA1 ILE 148 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 2x0sA1 ILE 148 HG13 -0.00 -0.05 0.13 -0.04 1.21 1.25 2x0sA1 ILE 148 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 2x0sA1 ILE 148 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 2x0sA1 VAL 149 H -0.23 0.49 0.15 -0.55 8.24 8.09 2x0sA1 VAL 149 HA -0.15 0.10 0.36 -0.75 4.13 3.69 2x0sA1 VAL 149 HB -0.42 -0.06 0.06 -0.04 2.12 1.66 2x0sA1 VAL 149 HG13 -1.61 0.10 -0.25 -0.04 0.97 -0.84 2x0sA1 VAL 149 HG23 -0.21 -0.01 -0.16 -0.04 0.95 0.52 2x0sA1 MET 150 H -0.11 0.11 -0.50 -0.55 8.47 7.43 2x0sA1 MET 150 HA -0.02 0.16 0.89 -0.75 4.52 4.79 2x0sA1 MET 150 HB2 0.11 0.12 0.02 -0.04 2.15 2.36 2x0sA1 MET 150 HB3 0.11 -0.05 -0.00 -0.04 2.03 2.05 2x0sA1 MET 150 HG2 -0.30 -0.06 -0.56 -0.04 2.63 1.68 2x0sA1 MET 150 HG3 0.33 -0.09 -0.20 -0.04 2.56 2.55 2x0sA1 MET 150 HE3 0.11 -0.02 -0.04 -0.04 2.10 2.12 2x0sA1 GLN 151 H -0.01 0.17 -0.13 -0.55 8.47 7.95 2x0sA1 GLN 151 HA 0.01 0.15 0.54 -0.75 4.36 4.30 2x0sA1 GLN 151 HB2 0.01 0.08 0.17 -0.04 2.15 2.37 2x0sA1 GLN 151 HB3 0.01 -0.10 0.14 -0.04 2.02 2.02 2x0sA1 GLN 151 HG2 -0.01 0.24 -0.08 -0.04 2.40 2.51 2x0sA1 GLN 151 HG3 -0.00 -0.02 -0.61 -0.04 2.39 1.72 2x0sA1 GLN 151 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.86 2x0sA1 GLN 151 HE22 0.01 0.12 0.03 -0.04 7.69 7.81 2x0sA1 VAL 152 H 0.06 0.15 0.12 -0.55 8.24 8.02 2x0sA1 VAL 152 HA 0.02 0.21 0.85 -0.75 4.13 4.46 2x0sA1 VAL 152 HB 0.07 0.18 -0.35 -0.04 2.12 1.98 2x0sA1 VAL 152 HG13 0.22 0.08 -0.22 -0.04 0.97 1.01 2x0sA1 VAL 152 HG23 0.02 -0.03 0.00 -0.04 0.95 0.91 2x0sA1 GLY 153 H 0.04 0.09 0.08 -0.55 8.43 8.09 2x0sA1 GLY 153 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2x0sA1 GLY 153 HA3 0.00 0.10 0.63 -0.51 4.01 4.24 2x0sA1 ARG 154 H 0.01 -0.32 0.33 -0.55 8.46 7.92 2x0sA1 ARG 154 HA 0.23 0.17 0.68 -0.75 4.34 4.67 2x0sA1 ARG 154 HB2 0.05 0.03 -0.06 -0.04 1.90 1.88 2x0sA1 ARG 154 HB3 0.09 -0.01 0.06 -0.04 1.80 1.90 2x0sA1 ARG 154 HG2 0.09 0.15 -0.06 -0.04 1.67 1.81 2x0sA1 ARG 154 HG3 0.06 -0.11 -0.69 -0.04 1.67 0.88 2x0sA1 ARG 154 HD2 0.03 0.07 -0.08 -0.04 3.22 3.20 2x0sA1 ARG 154 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 2x0sA1 GLU 155 H -0.01 -0.05 0.26 -0.55 8.60 8.26 2x0sA1 GLU 155 HA -0.00 0.09 0.39 -0.75 4.29 4.01 2x0sA1 GLU 155 HB2 -0.04 0.09 0.01 -0.04 2.09 2.12 2x0sA1 GLU 155 HB3 -0.02 0.07 0.16 -0.04 1.99 2.17 2x0sA1 GLU 155 HG2 -0.01 0.12 0.08 -0.04 2.34 2.48 2x0sA1 GLU 155 HG3 -0.00 0.01 0.13 -0.04 2.34 2.44 2x0sA1 ASP 156 H -0.14 -0.13 -1.14 -0.55 8.40 6.44 2x0sA1 ASP 156 HA -0.14 0.21 0.79 -0.75 4.63 4.74 2x0sA1 ASP 156 HB2 -0.40 0.01 -0.03 -0.04 2.71 2.25 2x0sA1 ASP 156 HB3 -0.49 0.07 -0.10 -0.04 2.70 2.14 2x0sA1 PHE 157 H -0.28 0.11 0.06 -0.55 8.34 7.68 2x0sA1 PHE 157 HA -0.21 0.12 0.52 -0.75 4.62 4.29 2x0sA1 PHE 157 HB2 -0.23 0.02 0.11 -0.04 3.15 3.01 2x0sA1 PHE 157 HB3 -0.75 0.02 0.01 -0.04 3.06 2.30 2x0sA1 PHE 157 HD2 -0.64 -0.03 0.03 -0.04 7.28 6.61 2x0sA1 PHE 157 HE2 -0.08 0.09 -0.07 -0.04 7.38 7.29 2x0sA1 PHE 157 HZ 0.11 0.06 -0.10 -0.04 7.32 7.34 2x0sA1 GLU 158 H 0.06 0.72 0.01 -0.55 8.60 8.84 2x0sA1 GLU 158 HA 0.09 0.04 0.39 -0.75 4.29 4.06 2x0sA1 GLU 158 HB2 0.05 0.09 0.01 -0.04 2.09 2.19 2x0sA1 GLU 158 HB3 0.02 0.02 -0.02 -0.04 1.99 1.98 2x0sA1 GLU 158 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 2x0sA1 GLU 158 HG3 0.03 0.00 -0.07 -0.04 2.34 2.27 2x0sA1 GLU 159 H 0.00 0.22 -0.50 -0.55 8.60 7.77 2x0sA1 GLU 159 HA 0.02 0.02 0.34 -0.75 4.29 3.91 2x0sA1 GLU 159 HB2 -0.03 0.18 0.24 -0.04 2.09 2.44 2x0sA1 GLU 159 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2x0sA1 GLU 159 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 2x0sA1 GLU 159 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 2x0sA1 ALA 160 H 0.03 0.56 -0.11 -0.55 8.40 8.33 2x0sA1 ALA 160 HA 0.05 0.03 0.36 -0.75 4.34 4.02 2x0sA1 ALA 160 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 2x0sA1 LEU 161 H 0.15 0.37 -0.64 -0.55 8.37 7.71 2x0sA1 LEU 161 HA 0.09 0.06 0.62 -0.75 4.35 4.37 2x0sA1 LEU 161 HB2 0.23 0.03 0.07 -0.04 1.64 1.93 2x0sA1 LEU 161 HB3 0.12 0.18 0.22 -0.04 1.64 2.11 2x0sA1 LEU 161 HG 0.06 -0.01 -0.26 -0.04 1.64 1.38 2x0sA1 LEU 161 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2x0sA1 LEU 161 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2x0sA1 SER 162 H 0.05 0.60 0.11 -0.55 8.46 8.68 2x0sA1 SER 162 HA 0.01 -0.01 0.44 -0.75 4.49 4.17 2x0sA1 SER 162 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 2x0sA1 SER 162 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2x0sA1 ARG 163 H 0.03 0.75 -0.20 -0.55 8.46 8.48 2x0sA1 ARG 163 HA 0.00 0.01 0.42 -0.75 4.34 4.02 2x0sA1 ARG 163 HB2 0.02 0.19 0.07 -0.04 1.90 2.14 2x0sA1 ARG 163 HB3 0.01 0.03 -0.07 -0.04 1.80 1.74 2x0sA1 ARG 163 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2x0sA1 ARG 163 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2x0sA1 ARG 163 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2x0sA1 ARG 163 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2x0sA1 MET 164 H 0.01 0.55 -0.75 -0.55 8.47 7.73 2x0sA1 MET 164 HA -0.01 0.11 0.77 -0.75 4.52 4.64 2x0sA1 MET 164 HB2 0.01 0.26 0.14 -0.04 2.15 2.52 2x0sA1 MET 164 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 2x0sA1 MET 164 HG2 -0.02 -0.04 0.12 -0.04 2.63 2.65 2x0sA1 MET 164 HG3 -0.02 0.02 0.02 -0.04 2.56 2.54 2x0sA1 MET 164 HE3 -0.05 -0.00 0.06 -0.04 2.10 2.07 2x0sA1 LYS 165 H -0.00 0.30 -0.07 -0.55 8.42 8.09 2x0sA1 LYS 165 HA -0.02 0.03 0.58 -0.75 4.32 4.17 2x0sA1 LYS 165 HB2 -0.02 0.08 0.18 -0.04 1.87 2.07 2x0sA1 LYS 165 HB3 -0.05 0.17 -0.07 -0.04 1.79 1.80 2x0sA1 LYS 165 HG2 -0.00 -0.03 -0.17 -0.04 1.46 1.22 2x0sA1 LYS 165 HG3 0.01 0.06 -0.22 -0.04 1.46 1.26 2x0sA1 LYS 165 HD2 -0.03 0.07 -0.20 -0.04 1.69 1.49 2x0sA1 LYS 165 HD3 -0.01 -0.11 -0.66 -0.04 1.68 0.85 2x0sA1 LYS 165 HE2 0.04 -0.09 -0.25 -0.04 2.99 2.64 2x0sA1 LYS 165 HE3 0.03 -0.01 -0.24 -0.04 2.99 2.73 2x0sA1 GLU 166 H -0.02 0.45 -0.03 -0.55 8.60 8.46 2x0sA1 GLU 166 HA -0.03 0.11 0.59 -0.75 4.29 4.20 2x0sA1 GLU 166 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.07 2x0sA1 GLU 166 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 2x0sA1 GLU 166 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 2x0sA1 GLU 166 HG3 -0.01 0.03 -0.15 -0.04 2.34 2.17 2x0sA1 ARG 167 H -0.01 0.16 -0.42 -0.55 8.46 7.63 2x0sA1 ARG 167 HA -0.01 0.08 0.43 -0.75 4.34 4.08 2x0sA1 ARG 167 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2x0sA1 ARG 167 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.74 2x0sA1 ARG 167 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 2x0sA1 ARG 167 HG3 -0.01 0.21 0.12 -0.04 1.67 1.95 2x0sA1 ARG 167 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2x0sA1 ARG 167 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 2x0sA1 ARG 168 H -0.02 0.12 -0.54 -0.55 8.46 7.47 2x0sA1 ARG 168 HA -0.01 0.18 0.85 -0.75 4.34 4.61 2x0sA1 ARG 168 HB2 -0.01 0.01 0.05 -0.04 1.90 1.90 2x0sA1 ARG 168 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.77 2x0sA1 ARG 168 HG2 -0.02 0.08 -0.09 -0.04 1.67 1.59 2x0sA1 ARG 168 HG3 -0.02 -0.11 0.02 -0.04 1.67 1.52 2x0sA1 ARG 168 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2x0sA1 ARG 168 HD3 -0.02 0.13 -0.07 -0.04 3.22 3.22 2x0sA1 GLY 169 H -0.03 0.25 -0.15 -0.55 8.43 7.96 2x0sA1 GLY 169 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 2x0sA1 GLY 169 HA3 -0.02 0.09 0.38 -0.51 4.01 3.95 2x0sA1 THR 170 H -0.04 0.19 -0.01 -0.55 8.28 7.87 2x0sA1 THR 170 HA -0.12 0.28 1.04 -0.75 4.39 4.83 2x0sA1 THR 170 HB -0.12 -0.30 0.22 -0.04 4.32 4.08 2x0sA1 THR 170 HG23 0.06 0.04 -0.08 -0.04 1.22 1.20 2x0sA1 LYS 171 H -0.80 0.12 0.17 -0.55 8.42 7.35 2x0sA1 LYS 171 HA -0.24 0.22 0.75 -0.75 4.32 4.29 2x0sA1 LYS 171 HB2 -0.45 0.04 0.01 -0.04 1.87 1.43 2x0sA1 LYS 171 HB3 -0.98 -0.02 0.03 -0.04 1.79 0.78 2x0sA1 LYS 171 HG2 -0.15 -0.03 0.10 -0.04 1.46 1.34 2x0sA1 LYS 171 HG3 -0.15 0.05 0.05 -0.04 1.46 1.37 2x0sA1 LYS 171 HD2 -0.06 0.00 0.01 -0.04 1.69 1.60 2x0sA1 LYS 171 HD3 -0.12 0.03 -0.01 -0.04 1.68 1.55 2x0sA1 LYS 171 HE2 -0.12 0.00 -0.00 -0.04 2.99 2.83 2x0sA1 LYS 171 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2x0sA1 PHE 172 H -0.28 0.07 -0.01 -0.55 8.34 7.57 2x0sA1 PHE 172 HA 0.01 0.24 0.76 -0.75 4.62 4.87 2x0sA1 PHE 172 HB2 0.01 -0.02 0.01 -0.04 3.15 3.10 2x0sA1 PHE 172 HB3 0.01 -0.06 0.06 -0.04 3.06 3.03 2x0sA1 PHE 172 HD2 0.01 0.06 -0.06 -0.04 7.28 7.25 2x0sA1 PHE 172 HE2 0.01 0.07 -0.01 -0.04 7.38 7.41 2x0sA1 PHE 172 HZ 0.01 0.07 0.00 -0.04 7.32 7.36 2x0sA1 ASP 173 H 0.16 0.22 0.17 -0.55 8.40 8.40 2x0sA1 ASP 173 HA 0.06 0.14 0.51 -0.75 4.63 4.58 2x0sA1 ASP 173 HB2 0.06 0.03 0.00 -0.04 2.71 2.76 2x0sA1 ASP 173 HB3 0.04 0.04 0.06 -0.04 2.70 2.81 2x0sA1 THR 174 H 0.14 -0.00 -0.19 -0.55 8.28 7.68 2x0sA1 THR 174 HA 0.04 0.09 0.17 -0.75 4.39 3.93 2x0sA1 THR 174 HB 0.03 -0.01 -0.05 -0.04 4.32 4.24 2x0sA1 THR 174 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.17 2x0sA1 ASP 175 H 0.11 0.07 -0.68 -0.55 8.40 7.36 2x0sA1 ASP 175 HA 0.05 0.17 0.60 -0.75 4.63 4.69 2x0sA1 ASP 175 HB2 0.09 0.02 -0.02 -0.04 2.71 2.76 2x0sA1 ASP 175 HB3 0.06 0.04 -0.01 -0.04 2.70 2.75 2x0sA1 LEU 176 H 0.04 0.14 -0.13 -0.55 8.37 7.87 2x0sA1 LEU 176 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 2x0sA1 LEU 176 HB2 0.01 0.19 0.14 -0.04 1.64 1.94 2x0sA1 LEU 176 HB3 -0.02 -0.08 -0.06 -0.04 1.64 1.44 2x0sA1 LEU 176 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 2x0sA1 LEU 176 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2x0sA1 LEU 176 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2x0sA1 THR 177 H -0.03 0.04 0.22 -0.55 8.28 7.97 2x0sA1 THR 177 HA -0.01 0.38 0.93 -0.75 4.39 4.93 2x0sA1 THR 177 HB -0.03 -0.19 0.11 -0.04 4.32 4.17 2x0sA1 THR 177 HG23 -0.01 0.08 0.04 -0.04 1.22 1.29 2x0sA1 ALA 178 H -0.02 0.25 0.16 -0.55 8.40 8.24 2x0sA1 ALA 178 HA -0.04 0.10 0.42 -0.75 4.34 4.06 2x0sA1 ALA 178 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2x0sA1 SER 179 H -0.08 0.09 -0.33 -0.55 8.46 7.60 2x0sA1 SER 179 HA -0.17 0.09 0.31 -0.75 4.49 3.96 2x0sA1 SER 179 HB2 -0.07 0.08 -0.02 -0.04 3.95 3.89 2x0sA1 SER 179 HB3 -0.07 0.05 0.05 -0.04 3.93 3.91 2x0sA1 ASP 180 H -0.08 0.14 -0.18 -0.55 8.40 7.72 2x0sA1 ASP 180 HA -0.08 0.11 0.48 -0.75 4.63 4.38 2x0sA1 ASP 180 HB2 -0.06 0.07 0.17 -0.04 2.71 2.85 2x0sA1 ASP 180 HB3 -0.06 0.07 0.04 -0.04 2.70 2.72 2x0sA1 LEU 181 H -0.11 0.64 -0.08 -0.55 8.37 8.27 2x0sA1 LEU 181 HA -0.14 0.03 0.30 -0.75 4.35 3.77 2x0sA1 LEU 181 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 2x0sA1 LEU 181 HB3 -0.05 -0.03 -0.17 -0.04 1.64 1.35 2x0sA1 LEU 181 HG -0.05 0.04 -0.21 -0.04 1.64 1.37 2x0sA1 LEU 181 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2x0sA1 LEU 181 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.71 2x0sA1 LYS 182 H -0.39 0.59 -0.17 -0.55 8.42 7.90 2x0sA1 LYS 182 HA -0.47 -0.04 0.31 -0.75 4.32 3.37 2x0sA1 LYS 182 HB2 -1.25 0.01 0.09 -0.04 1.87 0.69 2x0sA1 LYS 182 HB3 -0.40 0.11 0.10 -0.04 1.79 1.56 2x0sA1 LYS 182 HG2 -0.19 0.03 -0.25 -0.04 1.46 1.01 2x0sA1 LYS 182 HG3 -0.28 -0.05 0.00 -0.04 1.46 1.09 2x0sA1 LYS 182 HD2 -0.26 -0.03 -0.03 -0.04 1.69 1.33 2x0sA1 LYS 182 HD3 -0.20 0.02 -0.03 -0.04 1.68 1.43 2x0sA1 LYS 182 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 2x0sA1 LYS 182 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 2x0sA1 GLU 183 H -0.18 0.39 -0.36 -0.55 8.60 7.90 2x0sA1 GLU 183 HA -0.09 -0.01 0.43 -0.75 4.29 3.87 2x0sA1 GLU 183 HB2 -0.10 0.20 0.30 -0.04 2.09 2.44 2x0sA1 GLU 183 HB3 -0.07 -0.02 -0.00 -0.04 1.99 1.85 2x0sA1 GLU 183 HG2 -0.06 -0.05 0.06 -0.04 2.34 2.25 2x0sA1 GLU 183 HG3 -0.08 0.06 0.08 -0.04 2.34 2.36 2x0sA1 LEU 184 H -0.16 0.74 0.06 -0.55 8.37 8.46 2x0sA1 LEU 184 HA -0.22 0.01 0.40 -0.75 4.35 3.79 2x0sA1 LEU 184 HB2 -0.20 0.04 0.11 -0.04 1.64 1.55 2x0sA1 LEU 184 HB3 -0.35 0.04 0.20 -0.04 1.64 1.49 2x0sA1 LEU 184 HG -1.11 -0.04 -0.10 -0.04 1.64 0.35 2x0sA1 LEU 184 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2x0sA1 LEU 184 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 2x0sA1 CYS 185 H -0.24 0.90 -0.01 -0.55 8.50 8.60 2x0sA1 CYS 185 HA -0.35 -0.05 0.27 -0.75 4.58 3.70 2x0sA1 CYS 185 HB2 0.02 0.17 0.10 -0.04 2.97 3.22 2x0sA1 CYS 185 HB3 -0.06 -0.07 -0.06 -0.04 2.97 2.73 2x0sA1 ASP 186 H -0.08 0.58 -0.29 -0.55 8.40 8.06 2x0sA1 ASP 186 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 2x0sA1 ASP 186 HB2 -0.03 0.22 0.25 -0.04 2.71 3.10 2x0sA1 ASP 186 HB3 0.01 -0.03 0.01 -0.04 2.70 2.64 2x0sA1 GLY 187 H -0.01 0.68 0.01 -0.55 8.43 8.56 2x0sA1 GLY 187 HA2 0.07 0.03 0.62 -0.51 4.01 4.22 2x0sA1 GLY 187 HA3 0.08 0.08 0.32 -0.51 4.01 3.99 2x0sA1 TYR 188 H 0.14 0.70 -0.06 -0.55 8.29 8.51 2x0sA1 TYR 188 HA 0.28 -0.02 0.40 -0.75 4.56 4.46 2x0sA1 TYR 188 HB2 -0.13 0.17 0.16 -0.04 3.06 3.22 2x0sA1 TYR 188 HB3 -0.18 -0.05 -0.06 -0.04 2.98 2.65 2x0sA1 TYR 188 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.97 2x0sA1 TYR 188 HE2 -0.00 0.04 -0.10 -0.04 6.85 6.74 2x0sA1 LEU 189 H 0.10 0.43 -0.37 -0.55 8.37 7.98 2x0sA1 LEU 189 HA 0.07 -0.00 0.28 -0.75 4.35 3.94 2x0sA1 LEU 189 HB2 0.07 0.27 0.16 -0.04 1.64 2.11 2x0sA1 LEU 189 HB3 0.10 -0.08 0.02 -0.04 1.64 1.65 2x0sA1 LEU 189 HG -0.06 0.29 -0.01 -0.04 1.64 1.82 2x0sA1 LEU 189 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 2x0sA1 LEU 189 HD23 -0.26 -0.04 -0.02 -0.04 0.89 0.54 2x0sA1 GLU 190 H 0.14 0.29 -0.32 -0.55 8.60 8.16 2x0sA1 GLU 190 HA 0.12 0.10 0.67 -0.75 4.29 4.43 2x0sA1 GLU 190 HB2 0.06 0.01 0.02 -0.04 2.09 2.15 2x0sA1 GLU 190 HB3 0.08 -0.00 0.06 -0.04 1.99 2.08 2x0sA1 GLU 190 HG2 0.09 0.06 0.22 -0.04 2.34 2.67 2x0sA1 GLU 190 HG3 0.07 0.04 -0.15 -0.04 2.34 2.26 2x0sA1 LEU 191 H 0.17 0.65 -0.02 -0.55 8.37 8.63 2x0sA1 LEU 191 HA 0.04 0.02 0.46 -0.75 4.35 4.12 2x0sA1 LEU 191 HB2 0.10 0.04 0.07 -0.04 1.64 1.81 2x0sA1 LEU 191 HB3 0.26 0.03 0.16 -0.04 1.64 2.05 2x0sA1 LEU 191 HG -0.39 -0.01 -0.20 -0.04 1.64 0.99 2x0sA1 LEU 191 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 2x0sA1 LEU 191 HD23 -0.14 -0.03 -0.20 -0.04 0.89 0.47 2x0sA1 PHE 192 H 0.37 0.48 -0.38 -0.55 8.34 8.26 2x0sA1 PHE 192 HA 0.19 0.02 0.51 -0.75 4.62 4.59 2x0sA1 PHE 192 HB2 0.27 0.01 0.07 -0.04 3.15 3.46 2x0sA1 PHE 192 HB3 0.20 0.10 0.12 -0.04 3.06 3.44 2x0sA1 PHE 192 HD2 0.26 -0.06 -0.05 -0.04 7.28 7.38 2x0sA1 PHE 192 HE2 0.08 0.03 -0.42 -0.04 7.38 7.02 2x0sA1 PHE 192 HZ 0.05 -0.00 -0.17 -0.04 7.32 7.15 2x0sA1 GLU 193 H 0.24 0.27 -0.12 -0.55 8.60 8.45 2x0sA1 GLU 193 HA -0.14 0.45 0.26 -0.75 4.29 4.10 2x0sA1 GLU 193 HB2 0.15 -0.15 0.22 -0.04 2.09 2.27 2x0sA1 GLU 193 HB3 0.09 -0.04 0.21 -0.04 1.99 2.22 2x0sA1 GLU 193 HG2 0.02 0.06 0.15 -0.04 2.34 2.53 2x0sA1 GLU 193 HG3 0.02 0.01 -0.15 -0.04 2.34 2.18 2x0sA1 LEU 194 H -0.07 0.24 -1.41 -0.55 8.37 6.59 2x0sA1 LEU 194 HA -0.04 0.12 0.87 -0.75 4.35 4.55 2x0sA1 LEU 194 HB2 0.01 0.20 -0.19 -0.04 1.64 1.62 2x0sA1 LEU 194 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 2x0sA1 LEU 194 HG -0.03 -0.03 -0.15 -0.04 1.64 1.40 2x0sA1 LEU 194 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2x0sA1 LEU 194 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75 2x0sA1 LYS 195 H -0.05 0.42 0.19 -0.55 8.42 8.43 2x0sA1 LYS 195 HA -0.06 -0.05 0.50 -0.75 4.32 3.95 2x0sA1 LYS 195 HB2 -0.04 0.19 0.26 -0.04 1.87 2.24 2x0sA1 LYS 195 HB3 -0.03 -0.00 -0.01 -0.04 1.79 1.71 2x0sA1 LYS 195 HG2 -0.11 -0.05 0.10 -0.04 1.46 1.36 2x0sA1 LYS 195 HG3 -0.16 -0.09 0.03 -0.04 1.46 1.20 2x0sA1 LYS 195 HD2 -0.04 0.10 0.10 -0.04 1.69 1.81 2x0sA1 LYS 195 HD3 -0.05 0.02 0.15 -0.04 1.68 1.75 2x0sA1 LYS 195 HE2 -0.11 -0.12 0.02 -0.04 2.99 2.74 2x0sA1 LYS 195 HE3 -0.06 0.02 0.05 -0.04 2.99 2.95 2x0sA1 THR 196 H -0.18 0.36 -0.38 -0.55 8.28 7.54 2x0sA1 THR 196 HA -0.09 0.13 0.67 -0.75 4.39 4.34 2x0sA1 THR 196 HB -0.15 -0.14 0.11 -0.04 4.32 4.11 2x0sA1 THR 196 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.93 2x0sA1 GLY 197 H -0.08 0.06 0.10 -0.55 8.43 7.96 2x0sA1 GLY 197 HA2 -0.06 0.16 0.38 -0.51 4.01 3.98 2x0sA1 GLY 197 HA3 -0.05 -0.07 0.30 -0.51 4.01 3.69 2x0sA1 CYS 198 H -0.13 0.01 -0.16 -0.55 8.50 7.67 2x0sA1 CYS 198 HA -0.02 0.15 0.62 -0.75 4.58 4.58 2x0sA1 CYS 198 HB2 0.01 0.11 -0.09 -0.04 2.97 2.96 2x0sA1 CYS 198 HB3 0.02 -0.06 0.08 -0.04 2.97 2.97 2x0sA1 SER 199 H 0.06 0.04 0.12 -0.55 8.46 8.13 2x0sA1 SER 199 HA 0.18 0.21 0.76 -0.75 4.49 4.89 2x0sA1 SER 199 HB2 0.18 -0.01 0.13 -0.04 3.95 4.21 2x0sA1 SER 199 HB3 0.10 0.04 0.09 -0.04 3.93 4.12 2x0sA1 PHE 200 H 0.53 0.16 0.12 -0.55 8.34 8.59 2x0sA1 PHE 200 HA 0.33 0.14 0.28 -0.75 4.62 4.61 2x0sA1 PHE 200 HB2 0.01 0.04 0.14 -0.04 3.15 3.30 2x0sA1 PHE 200 HB3 0.02 -0.09 0.08 -0.04 3.06 3.04 2x0sA1 PHE 200 HD2 -0.76 -0.01 -0.19 -0.04 7.28 6.28 2x0sA1 PHE 200 HE2 -0.35 0.09 0.01 -0.04 7.38 7.09 2x0sA1 PHE 200 HZ -1.34 -0.00 -0.07 -0.04 7.32 5.87 2x0sA1 PRO 201 HA 0.02 -0.06 0.37 -0.51 4.44 4.27 2x0sA1 PRO 201 HB2 -0.35 0.02 0.08 -0.04 2.28 1.99 2x0sA1 PRO 201 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.91 2x0sA1 PRO 201 HG2 -0.20 0.05 0.00 -0.04 2.03 1.85 2x0sA1 PRO 201 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2x0sA1 PRO 201 HD2 -1.27 0.07 0.11 -0.04 3.68 2.55 2x0sA1 PRO 201 HD3 0.11 0.31 0.15 -0.04 3.65 4.18 2x0sA1 GLN 202 H 0.08 0.13 0.22 -0.55 8.47 8.35 2x0sA1 GLN 202 HA 0.14 0.13 0.68 -0.75 4.36 4.56 2x0sA1 GLN 202 HB2 0.06 -0.01 0.12 -0.04 2.15 2.28 2x0sA1 GLN 202 HB3 0.05 -0.06 0.10 -0.04 2.02 2.06 2x0sA1 GLN 202 HG2 0.13 0.16 0.09 -0.04 2.40 2.74 2x0sA1 GLN 202 HG3 0.08 -0.02 0.07 -0.04 2.39 2.48 2x0sA1 GLN 202 HE21 0.24 -0.09 0.01 -0.04 6.97 7.09 2x0sA1 GLN 202 HE22 0.23 0.27 0.03 -0.04 7.69 8.17 2x0sA1 ASP 203 H 0.04 0.02 -0.09 -0.55 8.40 7.83 2x0sA1 ASP 203 HA -0.01 0.19 0.46 -0.75 4.63 4.52 2x0sA1 ASP 203 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 2x0sA1 ASP 203 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 2x0sA1 PRO 204 HA 0.04 0.10 0.12 -0.51 4.44 4.18 2x0sA1 PRO 204 HB2 -0.80 0.02 -0.04 -0.04 2.28 1.42 2x0sA1 PRO 204 HB3 -0.26 0.16 0.05 -0.04 2.02 1.92 2x0sA1 PRO 204 HG2 -0.48 0.01 -0.01 -0.04 2.03 1.50 2x0sA1 PRO 204 HG3 -0.44 0.07 0.09 -0.04 2.03 1.71 2x0sA1 PRO 204 HD2 -0.09 0.01 0.20 -0.04 3.68 3.76 2x0sA1 PRO 204 HD3 -0.11 0.35 0.33 -0.04 3.65 4.18 2x0sA1 VAL 205 H 0.04 0.10 -0.37 -0.55 8.24 7.46 2x0sA1 VAL 205 HA 0.32 0.14 0.48 -0.75 4.13 4.31 2x0sA1 VAL 205 HB 0.16 -0.03 0.02 -0.04 2.12 2.23 2x0sA1 VAL 205 HG13 0.35 0.01 -0.16 -0.04 0.97 1.13 2x0sA1 VAL 205 HG23 0.23 0.03 -0.04 -0.04 0.95 1.12 2x0sA1 MET 206 H 0.14 0.10 -0.13 -0.55 8.47 8.04 2x0sA1 MET 206 HA 0.30 0.06 0.53 -0.75 4.52 4.65 2x0sA1 MET 206 HB2 0.10 0.04 0.15 -0.04 2.15 2.39 2x0sA1 MET 206 HB3 0.12 0.07 -0.00 -0.04 2.03 2.17 2x0sA1 MET 206 HG2 0.10 0.05 0.04 -0.04 2.63 2.78 2x0sA1 MET 206 HG3 0.13 -0.05 0.03 -0.04 2.56 2.62 2x0sA1 MET 206 HE3 0.05 0.02 0.01 -0.04 2.10 2.14 2x0sA1 GLN 207 H 0.10 0.52 -0.18 -0.55 8.47 8.36 2x0sA1 GLN 207 HA 0.18 0.03 0.28 -0.75 4.36 4.09 2x0sA1 GLN 207 HB2 0.16 0.22 0.00 -0.04 2.15 2.50 2x0sA1 GLN 207 HB3 0.21 -0.07 -0.09 -0.04 2.02 2.03 2x0sA1 GLN 207 HG2 -0.27 -0.01 -0.03 -0.04 2.40 2.06 2x0sA1 GLN 207 HG3 -0.00 0.07 -0.25 -0.04 2.39 2.17 2x0sA1 GLN 207 HE21 0.53 0.36 0.07 -0.04 6.97 7.88 2x0sA1 GLN 207 HE22 0.15 0.14 -0.01 -0.04 7.69 7.92 2x0sA1 LEU 208 H 0.14 0.20 -0.73 -0.55 8.37 7.44 2x0sA1 LEU 208 HA 0.03 0.02 0.37 -0.75 4.35 4.02 2x0sA1 LEU 208 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 2x0sA1 LEU 208 HB3 -0.31 0.15 0.19 -0.04 1.64 1.63 2x0sA1 LEU 208 HG -0.46 -0.02 -0.30 -0.04 1.64 0.82 2x0sA1 LEU 208 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 2x0sA1 LEU 208 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.42 2x0sA1 PHE 209 H 0.02 0.48 0.09 -0.55 8.34 8.38 2x0sA1 PHE 209 HA -0.02 -0.02 0.40 -0.75 4.62 4.23 2x0sA1 PHE 209 HB2 0.04 0.07 0.17 -0.04 3.15 3.40 2x0sA1 PHE 209 HB3 0.01 -0.01 0.02 -0.04 3.06 3.04 2x0sA1 PHE 209 HD2 0.02 0.04 -0.01 -0.04 7.28 7.30 2x0sA1 PHE 209 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.28 2x0sA1 PHE 209 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2x0sA1 ALA 210 H 0.20 0.62 -0.18 -0.55 8.40 8.48 2x0sA1 ALA 210 HA 0.07 0.02 0.34 -0.75 4.34 4.01 2x0sA1 ALA 210 HB3 0.16 0.04 -0.01 -0.04 1.41 1.55 2x0sA1 ALA 211 H 0.08 0.40 -0.38 -0.55 8.40 7.95 2x0sA1 ALA 211 HA -0.03 0.00 0.30 -0.75 4.34 3.85 2x0sA1 ALA 211 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2x0sA1 ILE 212 H -0.10 0.44 -0.12 -0.55 8.25 7.93 2x0sA1 ILE 212 HA -0.33 -0.04 0.23 -0.75 4.18 3.29 2x0sA1 ILE 212 HB -0.13 0.04 0.11 -0.04 1.89 1.87 2x0sA1 ILE 212 HG12 -0.15 -0.02 0.07 -0.04 1.49 1.35 2x0sA1 ILE 212 HG13 -0.10 -0.00 0.06 -0.04 1.21 1.13 2x0sA1 ILE 212 HG23 -0.46 -0.03 -0.09 -0.04 0.93 0.32 2x0sA1 ILE 212 HD13 -0.10 -0.04 -0.09 -0.04 0.88 0.61 2x0sA1 LYS 213 H -0.14 0.66 -0.00 -0.55 8.42 8.39 2x0sA1 LYS 213 HA -0.49 -0.02 0.39 -0.75 4.32 3.44 2x0sA1 LYS 213 HB2 -0.06 0.11 0.07 -0.04 1.87 1.95 2x0sA1 LYS 213 HB3 -0.14 0.00 0.01 -0.04 1.79 1.63 2x0sA1 LYS 213 HG2 -0.10 -0.04 -0.04 -0.04 1.46 1.25 2x0sA1 LYS 213 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 2x0sA1 LYS 213 HD2 0.14 0.08 -0.03 -0.04 1.69 1.85 2x0sA1 LYS 213 HD3 0.09 -0.09 -0.05 -0.04 1.68 1.59 2x0sA1 LYS 213 HE2 0.06 0.06 -0.08 -0.04 2.99 3.00 2x0sA1 LYS 213 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 2x0sA1 ALA 214 H -0.14 0.58 -0.35 -0.55 8.40 7.94 2x0sA1 ALA 214 HA -0.04 0.02 0.44 -0.75 4.34 4.00 2x0sA1 ALA 214 HB3 -0.07 0.06 0.07 -0.04 1.41 1.43 2x0sA1 VAL 215 H -0.17 0.46 -0.04 -0.55 8.24 7.94 2x0sA1 VAL 215 HA 0.02 0.13 0.60 -0.75 4.13 4.12 2x0sA1 VAL 215 HB -0.29 0.10 0.11 -0.04 2.12 2.00 2x0sA1 VAL 215 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 2x0sA1 VAL 215 HG23 -0.08 0.06 -0.10 -0.04 0.95 0.79 2x0sA1 PHE 216 H -0.28 0.52 -0.05 -0.55 8.34 7.98 2x0sA1 PHE 216 HA 0.04 -0.02 0.43 -0.75 4.62 4.31 2x0sA1 PHE 216 HB2 -0.57 0.15 0.08 -0.04 3.15 2.77 2x0sA1 PHE 216 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.05 2x0sA1 PHE 216 HD2 -0.18 0.01 -0.09 -0.04 7.28 6.98 2x0sA1 PHE 216 HE2 -0.03 0.04 -0.14 -0.04 7.38 7.21 2x0sA1 PHE 216 HZ 0.02 -0.09 -0.18 -0.04 7.32 7.03 2x0sA1 ARG 217 H 0.07 0.22 -0.65 -0.55 8.46 7.55 2x0sA1 ARG 217 HA 0.29 0.04 0.56 -0.75 4.34 4.48 2x0sA1 ARG 217 HB2 0.09 0.19 0.15 -0.04 1.90 2.29 2x0sA1 ARG 217 HB3 0.08 0.14 0.10 -0.04 1.80 2.08 2x0sA1 ARG 217 HG2 0.14 -0.10 0.04 -0.04 1.67 1.71 2x0sA1 ARG 217 HG3 0.22 -0.01 0.03 -0.04 1.67 1.86 2x0sA1 ARG 217 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 2x0sA1 ARG 217 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.19 2x0sA1 SER 218 H 0.12 0.49 -0.11 -0.55 8.46 8.42 2x0sA1 SER 218 HA 0.08 -0.05 0.37 -0.75 4.49 4.14 2x0sA1 SER 218 HB2 0.13 0.12 0.22 -0.04 3.95 4.37 2x0sA1 SER 218 HB3 0.10 -0.09 0.21 -0.04 3.93 4.11 2x0sA1 TRP 219 H 0.36 0.16 -1.21 -0.55 7.97 6.73 2x0sA1 TRP 219 HA 0.09 0.16 0.76 -0.75 4.62 4.87 2x0sA1 TRP 219 HB2 0.12 -0.02 -0.04 -0.04 3.23 3.25 2x0sA1 TRP 219 HB3 0.13 0.21 0.08 -0.04 3.23 3.61 2x0sA1 TRP 219 HD1 0.07 0.04 -0.17 -0.04 7.22 7.12 2x0sA1 TRP 219 HE1 0.04 -0.02 -0.07 -0.04 10.20 10.11 2x0sA1 TRP 219 HE3 0.09 0.04 -0.12 -0.04 7.59 7.56 2x0sA1 TRP 219 HZ2 0.04 -0.11 -0.13 -0.04 7.44 7.20 2x0sA1 TRP 219 HZ3 0.07 -0.00 -0.13 -0.04 7.13 7.02 2x0sA1 TRP 219 HH2 0.05 0.01 -0.07 -0.04 7.19 7.13 2x0sA1 GLY 220 H 0.33 0.29 0.10 -0.55 8.43 8.61 2x0sA1 GLY 220 HA2 0.00 0.05 0.54 -0.51 4.01 4.09 2x0sA1 GLY 220 HA3 0.15 0.02 0.35 -0.51 4.01 4.01 2x0sA1 ASN 221 H 0.05 0.16 -0.57 -0.55 8.53 7.63 2x0sA1 ASN 221 HA 0.00 0.07 0.32 -0.75 4.76 4.39 2x0sA1 ASN 221 HB2 0.02 0.08 -0.06 -0.04 2.88 2.88 2x0sA1 ASN 221 HB3 -0.07 0.01 -0.17 -0.04 2.79 2.51 2x0sA1 ASN 221 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.92 2x0sA1 ASN 221 HD22 -0.03 0.16 -0.01 -0.04 7.74 7.81 2x0sA1 PRO 222 HA -0.07 0.10 0.64 -0.51 4.44 4.60 2x0sA1 PRO 222 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 2x0sA1 PRO 222 HB3 -0.03 0.06 0.15 -0.04 2.02 2.16 2x0sA1 PRO 222 HG2 -0.03 -0.03 0.15 -0.04 2.03 2.08 2x0sA1 PRO 222 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 2x0sA1 PRO 222 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 2x0sA1 PRO 222 HD3 -0.01 0.21 0.16 -0.04 3.65 3.96 2x0sA1 ARG 223 H -0.09 0.18 -0.09 -0.55 8.46 7.91 2x0sA1 ARG 223 HA -0.16 0.05 0.39 -0.75 4.34 3.88 2x0sA1 ARG 223 HB2 -0.13 0.00 0.12 -0.04 1.90 1.86 2x0sA1 ARG 223 HB3 -0.09 -0.03 0.10 -0.04 1.80 1.73 2x0sA1 ARG 223 HG2 -0.15 0.04 -0.22 -0.04 1.67 1.29 2x0sA1 ARG 223 HG3 -0.28 0.03 -0.11 -0.04 1.67 1.26 2x0sA1 ARG 223 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 2x0sA1 ARG 223 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.09 2x0sA1 ALA 224 H -0.19 0.15 -1.31 -0.55 8.40 6.50 2x0sA1 ALA 224 HA -0.65 0.10 0.91 -0.75 4.34 3.94 2x0sA1 ALA 224 HB3 -0.21 0.04 -0.11 -0.04 1.41 1.09 2x0sA1 THR 225 H -0.16 0.40 0.24 -0.55 8.28 8.21 2x0sA1 THR 225 HA -0.19 0.08 0.49 -0.75 4.39 4.02 2x0sA1 THR 225 HB -0.07 -0.06 -0.01 -0.04 4.32 4.14 2x0sA1 THR 225 HG23 -0.08 -0.00 0.07 -0.04 1.22 1.16 2x0sA1 ILE 226 H -0.12 0.30 -0.18 -0.55 8.25 7.70 2x0sA1 ILE 226 HA -0.03 0.05 0.52 -0.75 4.18 3.96 2x0sA1 ILE 226 HB -0.02 -0.01 -0.07 -0.04 1.89 1.75 2x0sA1 ILE 226 HG12 -0.14 0.04 -0.05 -0.04 1.49 1.29 2x0sA1 ILE 226 HG13 -0.20 -0.19 -0.32 -0.04 1.21 0.47 2x0sA1 ILE 226 HG23 -0.05 0.01 0.03 -0.04 0.93 0.88 2x0sA1 ILE 226 HD13 -0.19 0.12 -0.09 -0.04 0.88 0.68 2x0sA1 TYR 227 H -0.06 0.14 -0.34 -0.55 8.29 7.48 2x0sA1 TYR 227 HA -0.05 0.00 0.27 -0.75 4.56 4.03 2x0sA1 TYR 227 HB2 -0.16 0.50 0.24 -0.04 3.06 3.60 2x0sA1 TYR 227 HB3 -0.12 -0.02 -0.04 -0.04 2.98 2.76 2x0sA1 TYR 227 HD2 -0.07 -0.04 0.03 -0.04 7.15 7.03 2x0sA1 TYR 227 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2x0sA1 ARG 228 H -0.03 0.33 -0.50 -0.55 8.46 7.71 2x0sA1 ARG 228 HA -0.01 -0.00 0.33 -0.75 4.34 3.90 2x0sA1 ARG 228 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.80 2x0sA1 ARG 228 HB3 -0.13 0.04 0.04 -0.04 1.80 1.71 2x0sA1 ARG 228 HG2 -0.07 0.46 0.06 -0.04 1.67 2.09 2x0sA1 ARG 228 HG3 -0.02 -0.07 -0.20 -0.04 1.67 1.33 2x0sA1 ARG 228 HD2 -0.05 -0.02 0.05 -0.04 3.22 3.16 2x0sA1 ARG 228 HD3 -0.02 -0.13 0.02 -0.04 3.22 3.05 2x0sA1 ARG 229 H 0.00 0.65 -0.24 -0.55 8.46 8.33 2x0sA1 ARG 229 HA 0.00 0.06 0.70 -0.75 4.34 4.35 2x0sA1 ARG 229 HB2 0.01 0.05 0.26 -0.04 1.90 2.18 2x0sA1 ARG 229 HB3 0.00 -0.04 0.06 -0.04 1.80 1.79 2x0sA1 ARG 229 HG2 -0.01 0.06 0.18 -0.04 1.67 1.86 2x0sA1 ARG 229 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.62 2x0sA1 ARG 229 HD2 0.00 -0.00 0.03 -0.04 3.22 3.20 2x0sA1 ARG 229 HD3 -0.01 0.01 -0.13 -0.04 3.22 3.05 2x0sA1 MET 230 H 0.03 0.29 0.02 -0.55 8.47 8.26 2x0sA1 MET 230 HA 0.01 0.16 0.47 -0.75 4.52 4.41 2x0sA1 MET 230 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 2x0sA1 MET 230 HB3 0.02 -0.04 0.03 -0.04 2.03 2.00 2x0sA1 MET 230 HG2 0.04 0.02 -0.02 -0.04 2.63 2.63 2x0sA1 MET 230 HG3 0.04 0.05 -0.14 -0.04 2.56 2.48 2x0sA1 MET 230 HE3 0.05 -0.01 -0.06 -0.04 2.10 2.04 2x0sA1 ASN 231 H 0.01 0.21 -0.26 -0.55 8.53 7.95 2x0sA1 ASN 231 HA -0.01 0.14 0.69 -0.75 4.76 4.82 2x0sA1 ASN 231 HB2 -0.03 0.27 0.11 -0.04 2.88 3.19 2x0sA1 ASN 231 HB3 -0.04 -0.08 -0.04 -0.04 2.79 2.60 2x0sA1 ASN 231 HD21 -0.28 -0.07 0.01 -0.04 7.03 6.66 2x0sA1 ASN 231 HD22 -0.08 0.20 0.12 -0.04 7.74 7.95 2x0sA1 ASN 232 H 0.01 -0.04 -0.52 -0.55 8.53 7.43 2x0sA1 ASN 232 HA 0.01 0.31 0.38 -0.75 4.76 4.72 2x0sA1 ASN 232 HB2 0.01 0.22 0.03 -0.04 2.88 3.10 2x0sA1 ASN 232 HB3 0.01 -0.00 0.11 -0.04 2.79 2.87 2x0sA1 ASN 232 HD21 0.02 -0.08 0.03 -0.04 7.03 6.96 2x0sA1 ASN 232 HD22 0.02 0.02 0.10 -0.04 7.74 7.84 2x0sA1 ILE 233 H 0.02 0.11 -0.19 -0.55 8.25 7.64 2x0sA1 ILE 233 HA 0.03 0.19 0.62 -0.75 4.18 4.27 2x0sA1 ILE 233 HB 0.05 -0.06 0.11 -0.04 1.89 1.95 2x0sA1 ILE 233 HG12 0.03 0.11 0.08 -0.04 1.49 1.66 2x0sA1 ILE 233 HG13 0.02 0.07 -0.22 -0.04 1.21 1.04 2x0sA1 ILE 233 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 2x0sA1 ILE 233 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 2x0sA1 THR 234 H 0.04 0.18 -0.13 -0.55 8.28 7.82 2x0sA1 THR 234 HA 0.06 0.05 0.54 -0.75 4.39 4.28 2x0sA1 THR 234 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 2x0sA1 THR 234 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 2x0sA1 GLY 235 H 0.10 0.06 0.15 -0.55 8.43 8.19 2x0sA1 GLY 235 HA2 0.08 -0.07 0.37 -0.51 4.01 3.88 2x0sA1 GLY 235 HA3 0.06 0.12 0.54 -0.51 4.01 4.22 2x0sA1 LEU 236 H 0.18 -0.03 0.12 -0.55 8.37 8.09 2x0sA1 LEU 236 HA 0.09 0.27 0.85 -0.75 4.35 4.80 2x0sA1 LEU 236 HB2 0.44 -0.04 0.04 -0.04 1.64 2.04 2x0sA1 LEU 236 HB3 0.24 0.03 -0.03 -0.04 1.64 1.83 2x0sA1 LEU 236 HG 0.18 0.23 -0.18 -0.04 1.64 1.84 2x0sA1 LEU 236 HD13 0.38 -0.01 -0.01 -0.04 0.93 1.25 2x0sA1 LEU 236 HD23 0.10 0.01 0.03 -0.04 0.89 0.99 2x0sA1 LEU 237 H 0.09 -0.01 0.05 -0.55 8.37 7.96 2x0sA1 LEU 237 HA -0.03 -0.01 0.37 -0.75 4.35 3.93 2x0sA1 LEU 237 HB2 -0.08 0.83 1.09 -0.04 1.64 3.45 2x0sA1 LEU 237 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.42 2x0sA1 LEU 237 HG -0.04 -0.08 -0.04 -0.04 1.64 1.44 2x0sA1 LEU 237 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 2x0sA1 LEU 237 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.78 2x0sA1 GLY 238 H -0.41 0.47 -0.17 -0.55 8.43 7.78 2x0sA1 GLY 238 HA2 -2.58 0.08 0.29 -0.51 4.01 1.30 2x0sA1 GLY 238 HA3 -0.95 0.04 0.40 -0.51 4.01 2.99 2x0sA1 THR 239 H -0.60 0.22 0.17 -0.55 8.28 7.52 2x0sA1 THR 239 HA -0.17 0.19 1.01 -0.75 4.39 4.67 2x0sA1 THR 239 HB 0.15 0.01 -0.11 -0.04 4.32 4.33 2x0sA1 THR 239 HG23 0.18 0.02 -0.09 -0.04 1.22 1.29 2x0sA1 ALA 240 H 0.00 0.25 0.19 -0.55 8.40 8.30 2x0sA1 ALA 240 HA 0.12 0.33 0.65 -0.75 4.34 4.69 2x0sA1 ALA 240 HB3 0.04 -0.05 -0.03 -0.04 1.41 1.33 2x0sA1 VAL 241 H 0.13 0.22 0.32 -0.55 8.24 8.36 2x0sA1 VAL 241 HA 0.02 0.23 0.83 -0.75 4.13 4.46 2x0sA1 VAL 241 HB 0.00 -0.11 0.12 -0.04 2.12 2.10 2x0sA1 VAL 241 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.68 2x0sA1 VAL 241 HG23 -0.12 0.04 -0.21 -0.04 0.95 0.62 2x0sA1 ASN 242 H -0.02 0.77 0.21 -0.55 8.53 8.94 2x0sA1 ASN 242 HA 0.01 0.27 1.23 -0.75 4.76 5.53 2x0sA1 ASN 242 HB2 -0.02 -0.00 -0.01 -0.04 2.88 2.81 2x0sA1 ASN 242 HB3 0.00 0.09 -0.11 -0.04 2.79 2.73 2x0sA1 ASN 242 HD21 -0.06 -0.14 -0.30 -0.04 7.03 6.49 2x0sA1 ASN 242 HD22 -0.06 0.06 -0.27 -0.04 7.74 7.43 2x0sA1 VAL 243 H -0.33 0.45 0.34 -0.55 8.24 8.16 2x0sA1 VAL 243 HA -0.33 0.34 0.92 -0.75 4.13 4.31 2x0sA1 VAL 243 HB -1.90 -0.11 0.12 -0.04 2.12 0.18 2x0sA1 VAL 243 HG13 -1.10 -0.00 -0.04 -0.04 0.97 -0.22 2x0sA1 VAL 243 HG23 -0.36 0.01 -0.07 -0.04 0.95 0.50 2x0sA1 GLN 244 H -0.16 0.19 0.33 -0.55 8.47 8.29 2x0sA1 GLN 244 HA -0.16 0.23 1.12 -0.75 4.36 4.79 2x0sA1 GLN 244 HB2 0.07 0.01 -0.45 -0.04 2.15 1.73 2x0sA1 GLN 244 HB3 -0.02 -0.09 -0.04 -0.04 2.02 1.83 2x0sA1 GLN 244 HG2 -0.07 0.02 -0.21 -0.04 2.40 2.10 2x0sA1 GLN 244 HG3 -0.03 0.41 -0.00 -0.04 2.39 2.73 2x0sA1 GLN 244 HE21 0.04 -0.11 -0.03 -0.04 6.97 6.83 2x0sA1 GLN 244 HE22 0.05 0.40 0.04 -0.04 7.69 8.14 2x0sA1 ALA 245 H -0.09 0.60 0.12 -0.55 8.40 8.49 2x0sA1 ALA 245 HA -0.20 0.11 0.52 -0.75 4.34 4.02 2x0sA1 ALA 245 HB3 -0.25 -0.00 0.02 -0.04 1.41 1.14 2x0sA1 MET 246 H -0.22 0.53 0.34 -0.55 8.47 8.57 2x0sA1 MET 246 HA -0.27 0.08 0.64 -0.75 4.52 4.21 2x0sA1 MET 246 HB2 -0.09 -0.06 0.04 -0.04 2.15 2.00 2x0sA1 MET 246 HB3 -0.33 -0.05 -0.05 -0.04 2.03 1.56 2x0sA1 MET 246 HG2 -0.09 0.21 -0.35 -0.04 2.63 2.36 2x0sA1 MET 246 HG3 -0.01 -0.14 -0.37 -0.04 2.56 2.00 2x0sA1 MET 246 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.03 2x0sA1 VAL 247 H -0.49 0.20 0.17 -0.55 8.24 7.57 2x0sA1 VAL 247 HA -0.36 0.21 0.75 -0.75 4.13 3.98 2x0sA1 VAL 247 HB -0.09 -0.05 0.05 -0.04 2.12 1.98 2x0sA1 VAL 247 HG13 -0.77 0.04 -0.27 -0.04 0.97 -0.07 2x0sA1 VAL 247 HG23 -0.19 -0.00 -0.14 -0.04 0.95 0.58 2x0sA1 PHE 248 H 0.12 0.30 0.14 -0.55 8.34 8.35 2x0sA1 PHE 248 HA 0.02 0.15 0.86 -0.75 4.62 4.90 2x0sA1 PHE 248 HB2 0.06 0.04 -0.04 -0.04 3.15 3.17 2x0sA1 PHE 248 HB3 -0.01 -0.11 -0.07 -0.04 3.06 2.82 2x0sA1 PHE 248 HD2 0.10 0.01 -0.11 -0.04 7.28 7.23 2x0sA1 PHE 248 HE2 0.15 0.05 -0.16 -0.04 7.38 7.38 2x0sA1 PHE 248 HZ 0.16 -0.01 -0.16 -0.04 7.32 7.27 2x0sA1 GLY 249 H 0.09 0.20 0.07 -0.55 8.43 8.25 2x0sA1 GLY 249 HA2 0.10 0.22 0.82 -0.51 4.01 4.64 2x0sA1 GLY 249 HA3 0.06 0.12 0.07 -0.51 4.01 3.75 2x0sA1 ASN 250 H 0.06 0.08 -0.26 -0.55 8.53 7.86 2x0sA1 ASN 250 HA -0.03 0.17 0.65 -0.75 4.76 4.80 2x0sA1 ASN 250 HB2 -0.18 0.11 -0.06 -0.04 2.88 2.72 2x0sA1 ASN 250 HB3 -0.13 -0.11 -0.40 -0.04 2.79 2.10 2x0sA1 ASN 250 HD21 -1.75 0.04 -0.09 -0.04 7.03 5.18 2x0sA1 ASN 250 HD22 -0.65 -0.02 -0.08 -0.04 7.74 6.95 2x0sA1 ILE 251 H 0.05 0.06 -0.32 -0.55 8.25 7.49 2x0sA1 ILE 251 HA 0.05 0.14 0.47 -0.75 4.18 4.08 2x0sA1 ILE 251 HB 0.09 -0.05 0.09 -0.04 1.89 1.98 2x0sA1 ILE 251 HG12 0.09 0.07 0.01 -0.04 1.49 1.62 2x0sA1 ILE 251 HG13 0.13 -0.11 -0.07 -0.04 1.21 1.13 2x0sA1 ILE 251 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 2x0sA1 ILE 251 HD13 0.10 0.03 -0.01 -0.04 0.88 0.96 2x0sA1 ASN 252 H 0.04 0.09 0.02 -0.55 8.53 8.13 2x0sA1 ASN 252 HA 0.02 0.23 0.49 -0.75 4.76 4.74 2x0sA1 ASN 252 HB2 0.02 -0.08 0.20 -0.04 2.88 2.98 2x0sA1 ASN 252 HB3 0.03 0.24 -0.14 -0.04 2.79 2.88 2x0sA1 ASN 252 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 2x0sA1 ASN 252 HD22 0.03 0.13 -0.06 -0.04 7.74 7.80 2x0sA1 ASP 253 H 0.02 0.23 0.13 -0.55 8.40 8.22 2x0sA1 ASP 253 HA 0.02 0.21 0.86 -0.75 4.63 4.96 2x0sA1 ASP 253 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 2x0sA1 ASP 253 HB3 0.01 0.06 0.23 -0.04 2.70 2.96 2x0sA1 ARG 254 H 0.03 0.01 -0.31 -0.55 8.46 7.64 2x0sA1 ARG 254 HA 0.04 0.27 0.58 -0.75 4.34 4.47 2x0sA1 ARG 254 HB2 0.03 0.01 0.20 -0.04 1.90 2.09 2x0sA1 ARG 254 HB3 0.02 0.12 0.08 -0.04 1.80 1.98 2x0sA1 ARG 254 HG2 0.03 -0.11 -0.02 -0.04 1.67 1.53 2x0sA1 ARG 254 HG3 0.03 -0.09 -0.03 -0.04 1.67 1.55 2x0sA1 ARG 254 HD2 0.02 0.05 -0.03 -0.04 3.22 3.22 2x0sA1 ARG 254 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2x0sA1 SER 255 H 0.05 0.28 -0.07 -0.55 8.46 8.18 2x0sA1 SER 255 HA 0.08 0.55 1.03 -0.75 4.49 5.40 2x0sA1 SER 255 HB2 0.05 0.10 0.11 -0.04 3.95 4.16 2x0sA1 SER 255 HB3 0.08 -0.06 0.21 -0.04 3.93 4.13 2x0sA1 ALA 256 H 0.10 0.42 0.47 -0.55 8.40 8.84 2x0sA1 ALA 256 HA 0.07 0.30 0.91 -0.75 4.34 4.87 2x0sA1 ALA 256 HB3 0.20 -0.01 -0.10 -0.04 1.41 1.47 2x0sA1 THR 257 H -0.01 0.40 0.37 -0.55 8.28 8.49 2x0sA1 THR 257 HA -0.20 0.23 0.67 -0.75 4.39 4.34 2x0sA1 THR 257 HB -0.15 0.21 0.38 -0.04 4.32 4.71 2x0sA1 THR 257 HG23 -0.01 0.03 0.08 -0.04 1.22 1.28 2x0sA1 GLY 258 H -0.73 0.65 0.44 -0.55 8.43 8.24 2x0sA1 GLY 258 HA2 -0.26 0.11 0.86 -0.51 4.01 4.21 2x0sA1 GLY 258 HA3 -0.70 0.01 0.32 -0.51 4.01 3.12 2x0sA1 VAL 259 H -0.13 0.53 0.40 -0.55 8.24 8.48 2x0sA1 VAL 259 HA -0.12 0.37 1.04 -0.75 4.13 4.67 2x0sA1 VAL 259 HB -0.13 -0.08 0.07 -0.04 2.12 1.94 2x0sA1 VAL 259 HG13 -0.19 0.03 -0.07 -0.04 0.97 0.70 2x0sA1 VAL 259 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.58 2x0sA1 ALA 260 H -0.18 0.61 0.42 -0.55 8.40 8.71 2x0sA1 ALA 260 HA -0.40 0.14 1.12 -0.75 4.34 4.44 2x0sA1 ALA 260 HB3 -0.11 0.00 -0.13 -0.04 1.41 1.13 2x0sA1 PHE 261 H 0.18 0.82 0.33 -0.55 8.34 9.12 2x0sA1 PHE 261 HA 0.17 0.23 1.13 -0.75 4.62 5.39 2x0sA1 PHE 261 HB2 0.20 -0.10 0.14 -0.04 3.15 3.35 2x0sA1 PHE 261 HB3 0.11 0.19 0.11 -0.04 3.06 3.43 2x0sA1 PHE 261 HD2 0.12 0.01 -0.09 -0.04 7.28 7.28 2x0sA1 PHE 261 HE2 0.06 -0.04 -0.17 -0.04 7.38 7.19 2x0sA1 PHE 261 HZ 0.04 -0.01 -0.22 -0.04 7.32 7.08 2x0sA1 SER 262 H 0.23 0.60 0.30 -0.55 8.46 9.05 2x0sA1 SER 262 HA 0.09 -0.03 0.30 -0.75 4.49 4.10 2x0sA1 SER 262 HB2 -0.04 0.04 0.11 -0.04 3.95 4.02 2x0sA1 SER 262 HB3 0.02 0.00 0.15 -0.04 3.93 4.07 2x0sA1 ARG 263 H 0.26 0.15 -0.46 -0.55 8.46 7.86 2x0sA1 ARG 263 HA 0.30 0.17 0.62 -0.75 4.34 4.68 2x0sA1 ARG 263 HB2 0.10 -0.09 -0.13 -0.04 1.90 1.73 2x0sA1 ARG 263 HB3 0.09 0.13 -0.12 -0.04 1.80 1.86 2x0sA1 ARG 263 HG2 0.10 -0.09 0.10 -0.04 1.67 1.74 2x0sA1 ARG 263 HG3 0.09 0.25 -0.30 -0.04 1.67 1.67 2x0sA1 ARG 263 HD2 0.06 -0.06 -0.11 -0.04 3.22 3.07 2x0sA1 ARG 263 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 2x0sA1 SER 264 H 0.07 0.52 0.09 -0.55 8.46 8.58 2x0sA1 SER 264 HA -0.45 0.13 0.35 -0.75 4.49 3.77 2x0sA1 SER 264 HB2 -1.80 0.09 0.14 -0.04 3.95 2.35 2x0sA1 SER 264 HB3 -0.29 -0.12 0.24 -0.04 3.93 3.72 2x0sA1 PRO 265 HA -0.12 0.15 0.46 -0.51 4.44 4.41 2x0sA1 PRO 265 HB2 -0.27 0.02 0.06 -0.04 2.28 2.05 2x0sA1 PRO 265 HB3 -0.30 0.21 0.14 -0.04 2.02 2.03 2x0sA1 PRO 265 HG2 -0.52 0.03 -0.01 -0.04 2.03 1.49 2x0sA1 PRO 265 HG3 -1.36 0.03 0.03 -0.04 2.03 0.69 2x0sA1 PRO 265 HD2 -0.47 -0.05 0.21 -0.04 3.68 3.33 2x0sA1 PRO 265 HD3 -0.36 0.29 0.25 -0.04 3.65 3.79 2x0sA1 SER 266 H -0.24 -0.13 -0.48 -0.55 8.46 7.06 2x0sA1 SER 266 HA -0.10 0.21 1.00 -0.75 4.49 4.85 2x0sA1 SER 266 HB2 -0.15 -0.19 0.12 -0.04 3.95 3.69 2x0sA1 SER 266 HB3 -0.11 0.09 0.00 -0.04 3.93 3.87 2x0sA1 THR 267 H -0.15 0.03 0.10 -0.55 8.28 7.71 2x0sA1 THR 267 HA -0.04 0.15 0.53 -0.75 4.39 4.28 2x0sA1 THR 267 HB 0.02 -0.17 -0.01 -0.04 4.32 4.11 2x0sA1 THR 267 HG23 0.02 0.04 0.05 -0.04 1.22 1.28 2x0sA1 GLY 268 H -0.11 -0.00 -0.01 -0.55 8.43 7.77 2x0sA1 GLY 268 HA2 -0.01 0.31 0.32 -0.51 4.01 4.11 2x0sA1 GLY 268 HA3 0.02 0.16 0.75 -0.51 4.01 4.43 2x0sA1 GLU 269 H 0.04 -0.10 -0.12 -0.55 8.60 7.87 2x0sA1 GLU 269 HA 0.11 0.13 0.16 -0.75 4.29 3.93 2x0sA1 GLU 269 HB2 0.34 0.05 -0.03 -0.04 2.09 2.40 2x0sA1 GLU 269 HB3 0.17 0.08 0.02 -0.04 1.99 2.22 2x0sA1 GLU 269 HG2 0.12 -0.10 0.08 -0.04 2.34 2.40 2x0sA1 GLU 269 HG3 0.45 -0.09 0.01 -0.04 2.34 2.67 2x0sA1 ASN 270 H 0.05 0.14 0.11 -0.55 8.53 8.28 2x0sA1 ASN 270 HA 0.11 0.20 0.68 -0.75 4.76 4.99 2x0sA1 ASN 270 HB2 -0.00 0.03 0.12 -0.04 2.88 2.98 2x0sA1 ASN 270 HB3 -0.12 -0.04 0.23 -0.04 2.79 2.82 2x0sA1 ASN 270 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 2x0sA1 ASN 270 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 2x0sA1 PHE 271 H 0.50 0.39 0.24 -0.55 8.34 8.92 2x0sA1 PHE 271 HA 0.11 0.18 0.70 -0.75 4.62 4.85 2x0sA1 PHE 271 HB2 0.14 -0.03 -0.13 -0.04 3.15 3.09 2x0sA1 PHE 271 HB3 -0.25 -0.09 -0.07 -0.04 3.06 2.61 2x0sA1 PHE 271 HD2 0.11 -0.09 -0.11 -0.04 7.28 7.14 2x0sA1 PHE 271 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.33 2x0sA1 PHE 271 HZ 0.03 0.02 -0.04 -0.04 7.32 7.30 2x0sA1 PHE 272 H 0.38 0.08 0.05 -0.55 8.34 8.29 2x0sA1 PHE 272 HA 0.18 0.36 0.74 -0.75 4.62 5.15 2x0sA1 PHE 272 HB2 0.09 0.06 0.04 -0.04 3.15 3.29 2x0sA1 PHE 272 HB3 0.13 -0.17 0.12 -0.04 3.06 3.10 2x0sA1 PHE 272 HD2 -0.13 0.09 -0.11 -0.04 7.28 7.09 2x0sA1 PHE 272 HE2 -0.22 -0.02 -0.41 -0.04 7.38 6.70 2x0sA1 PHE 272 HZ -0.18 0.02 -0.20 -0.04 7.32 6.92 2x0sA1 PHE 273 H 0.74 0.53 0.10 -0.55 8.34 9.16 2x0sA1 PHE 273 HA 0.15 0.01 0.74 -0.75 4.62 4.76 2x0sA1 PHE 273 HB2 0.37 0.12 0.09 -0.04 3.15 3.69 2x0sA1 PHE 273 HB3 0.29 -0.01 0.03 -0.04 3.06 3.33 2x0sA1 PHE 273 HD2 0.20 0.18 -0.04 -0.04 7.28 7.58 2x0sA1 PHE 273 HE2 0.19 0.05 -0.04 -0.04 7.38 7.54 2x0sA1 PHE 273 HZ 0.14 0.02 -0.05 -0.04 7.32 7.38 2x0sA1 GLY 274 H 0.14 0.22 0.32 -0.55 8.43 8.56 2x0sA1 GLY 274 HA2 -0.03 0.24 0.76 -0.51 4.01 4.47 2x0sA1 GLY 274 HA3 -0.10 -0.01 0.34 -0.51 4.01 3.74 2x0sA1 GLU 275 H 0.02 0.53 0.36 -0.55 8.60 8.96 2x0sA1 GLU 275 HA 0.07 0.43 0.70 -0.75 4.29 4.73 2x0sA1 GLU 275 HB2 0.00 -0.08 0.07 -0.04 2.09 2.04 2x0sA1 GLU 275 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 2x0sA1 GLU 275 HG2 -0.03 0.16 0.02 -0.04 2.34 2.45 2x0sA1 GLU 275 HG3 0.08 -0.05 -0.55 -0.04 2.34 1.79 2x0sA1 TYR 276 H 0.05 0.61 0.30 -0.55 8.29 8.70 2x0sA1 TYR 276 HA -0.12 0.18 0.91 -0.75 4.56 4.78 2x0sA1 TYR 276 HB2 -0.02 0.06 0.02 -0.04 3.06 3.08 2x0sA1 TYR 276 HB3 0.08 -0.08 -0.29 -0.04 2.98 2.65 2x0sA1 TYR 276 HD2 0.02 0.05 -0.31 -0.04 7.15 6.86 2x0sA1 TYR 276 HE2 0.00 0.20 -0.27 -0.04 6.85 6.73 2x0sA1 LEU 277 H 0.05 0.44 0.28 -0.55 8.37 8.60 2x0sA1 LEU 277 HA -0.30 0.16 0.82 -0.75 4.35 4.27 2x0sA1 LEU 277 HB2 -0.07 -0.15 -0.05 -0.04 1.64 1.33 2x0sA1 LEU 277 HB3 -0.08 0.18 -0.16 -0.04 1.64 1.54 2x0sA1 LEU 277 HG -0.12 -0.14 -0.46 -0.04 1.64 0.88 2x0sA1 LEU 277 HD13 -0.06 0.02 -0.32 -0.04 0.93 0.53 2x0sA1 LEU 277 HD23 -0.16 0.09 0.06 -0.04 0.89 0.84 2x0sA1 VAL 278 H -0.11 0.17 0.12 -0.55 8.24 7.87 2x0sA1 VAL 278 HA 0.08 0.17 0.87 -0.75 4.13 4.50 2x0sA1 VAL 278 HB -0.00 0.03 0.12 -0.04 2.12 2.23 2x0sA1 VAL 278 HG13 0.04 0.04 0.07 -0.04 0.97 1.08 2x0sA1 VAL 278 HG23 0.13 -0.01 -0.03 -0.04 0.95 0.99 2x0sA1 ASN 279 H 0.03 0.65 0.44 -0.55 8.53 9.11 2x0sA1 ASN 279 HA 0.00 0.07 0.55 -0.75 4.76 4.63 2x0sA1 ASN 279 HB2 0.00 0.11 -0.09 -0.04 2.88 2.86 2x0sA1 ASN 279 HB3 -0.01 0.04 -0.02 -0.04 2.79 2.76 2x0sA1 ASN 279 HD21 -0.02 0.05 -0.27 -0.04 7.03 6.76 2x0sA1 ASN 279 HD22 -0.00 -0.16 -0.37 -0.04 7.74 7.16 2x0sA1 ALA 280 H -0.01 0.41 -0.18 -0.55 8.40 8.07 2x0sA1 ALA 280 HA -0.05 0.10 0.56 -0.75 4.34 4.19 2x0sA1 ALA 280 HB3 -0.04 0.06 -0.28 -0.04 1.41 1.10 2x0sA1 GLN 281 H -0.05 0.21 0.03 -0.55 8.47 8.11 2x0sA1 GLN 281 HA -0.01 0.05 0.80 -0.75 4.36 4.45 2x0sA1 GLN 281 HB2 -0.09 -0.00 0.05 -0.04 2.15 2.07 2x0sA1 GLN 281 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 2x0sA1 GLN 281 HG2 0.17 0.01 -0.01 -0.04 2.40 2.53 2x0sA1 GLN 281 HG3 0.07 0.19 0.00 -0.04 2.39 2.61 2x0sA1 GLN 281 HE21 0.24 0.05 0.05 -0.04 6.97 7.27 2x0sA1 GLN 281 HE22 0.27 0.05 0.00 -0.04 7.69 7.97 2x0sA1 GLY 282 H -0.03 0.18 0.12 -0.55 8.43 8.16 2x0sA1 GLY 282 HA2 -0.05 -0.12 0.45 -0.51 4.01 3.79 2x0sA1 GLY 282 HA3 -0.05 0.14 0.28 -0.51 4.01 3.87 2x0sA1 GLU 283 H -0.02 -0.11 0.06 -0.55 8.60 7.99 2x0sA1 GLU 283 HA 0.01 0.07 0.42 -0.75 4.29 4.04 2x0sA1 GLU 283 HB2 0.02 0.23 -0.86 -0.04 2.09 1.44 2x0sA1 GLU 283 HB3 0.02 0.01 -0.23 -0.04 1.99 1.75 2x0sA1 GLU 283 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2x0sA1 GLU 283 HG3 0.03 -0.01 0.14 -0.04 2.34 2.46 2x0sA1 ASP 284 H -0.01 0.87 0.09 -0.55 8.40 8.80 2x0sA1 ASP 284 HA -0.01 0.09 0.53 -0.75 4.63 4.48 2x0sA1 ASP 284 HB2 -0.03 -0.01 -0.03 -0.04 2.71 2.60 2x0sA1 ASP 284 HB3 -0.03 0.12 -0.01 -0.04 2.70 2.74 2x0sA1 VAL 285 H -0.03 -0.10 -0.07 -0.55 8.24 7.49 2x0sA1 VAL 285 HA -0.05 0.25 0.31 -0.75 4.13 3.87 2x0sA1 VAL 285 HB -0.05 -0.16 -0.01 -0.04 2.12 1.86 2x0sA1 VAL 285 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.70 2x0sA1 VAL 285 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.70 2x0sA1 VAL 286 H -0.01 -0.16 -0.25 -0.55 8.24 7.27 2x0sA1 VAL 286 HA 0.02 0.02 0.28 -0.75 4.13 3.69 2x0sA1 VAL 286 HB 0.01 0.05 0.08 -0.04 2.12 2.22 2x0sA1 VAL 286 HG13 0.04 0.05 -0.17 -0.04 0.97 0.85 2x0sA1 VAL 286 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 2x0sA1 ALA 287 H -0.00 0.63 -0.15 -0.55 8.40 8.33 2x0sA1 ALA 287 HA -0.00 -0.05 0.25 -0.75 4.34 3.79 2x0sA1 ALA 287 HB3 -0.01 0.06 0.13 -0.04 1.41 1.54 2x0sA1 GLY 288 H -0.01 0.37 -0.48 -0.55 8.43 7.75 2x0sA1 GLY 288 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 2x0sA1 GLY 288 HA3 -0.00 0.04 0.69 -0.51 4.01 4.22 2x0sA1 ILE 289 H -0.02 0.06 -0.46 -0.55 8.25 7.29 2x0sA1 ILE 289 HA -0.01 0.02 0.48 -0.75 4.18 3.91 2x0sA1 ILE 289 HB -0.02 -0.02 -0.00 -0.04 1.89 1.81 2x0sA1 ILE 289 HG12 -0.03 -0.00 -0.00 -0.04 1.49 1.41 2x0sA1 ILE 289 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 2x0sA1 ILE 289 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2x0sA1 ILE 289 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2x0sA1 ARG 290 H 0.00 0.04 0.11 -0.55 8.46 8.06 2x0sA1 ARG 290 HA 0.02 -0.08 0.43 -0.75 4.34 3.95 2x0sA1 ARG 290 HB2 -0.00 0.03 0.06 -0.04 1.90 1.94 2x0sA1 ARG 290 HB3 -0.01 -0.10 -0.11 -0.04 1.80 1.54 2x0sA1 ARG 290 HG2 -0.02 -0.07 -0.09 -0.04 1.67 1.45 2x0sA1 ARG 290 HG3 -0.04 0.09 0.18 -0.04 1.67 1.86 2x0sA1 ARG 290 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 2x0sA1 ARG 290 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2x0sA1 THR 291 H 0.04 0.00 0.09 -0.55 8.28 7.87 2x0sA1 THR 291 HA -0.06 0.07 0.35 -0.75 4.39 4.00 2x0sA1 THR 291 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 2x0sA1 THR 291 HG23 -0.29 0.04 -0.08 -0.04 1.22 0.85 2x0sA1 PRO 292 HA -0.18 0.12 0.56 -0.51 4.44 4.43 2x0sA1 PRO 292 HB2 -0.14 -0.06 0.02 -0.04 2.28 2.05 2x0sA1 PRO 292 HB3 -0.10 0.07 0.15 -0.04 2.02 2.10 2x0sA1 PRO 292 HG2 -0.28 0.02 0.13 -0.04 2.03 1.86 2x0sA1 PRO 292 HG3 -0.09 -0.11 0.10 -0.04 2.03 1.88 2x0sA1 PRO 292 HD2 -0.14 0.05 0.22 -0.04 3.68 3.77 2x0sA1 PRO 292 HD3 -0.08 0.22 0.12 -0.04 3.65 3.87 2x0sA1 GLN 293 H -0.34 0.45 0.33 -0.55 8.47 8.37 2x0sA1 GLN 293 HA -0.33 0.22 0.91 -0.75 4.36 4.40 2x0sA1 GLN 293 HB2 -0.88 -0.01 0.02 -0.04 2.15 1.24 2x0sA1 GLN 293 HB3 -0.15 0.05 -0.24 -0.04 2.02 1.64 2x0sA1 GLN 293 HG2 -0.05 -0.03 -0.29 -0.04 2.40 1.99 2x0sA1 GLN 293 HG3 -0.14 0.10 -0.18 -0.04 2.39 2.13 2x0sA1 GLN 293 HE21 -0.16 -0.06 0.06 -0.04 6.97 6.77 2x0sA1 GLN 293 HE22 -0.11 0.17 0.05 -0.04 7.69 7.76 2x0sA1 GLN 294 H -0.20 0.24 0.15 -0.55 8.47 8.11 2x0sA1 GLN 294 HA 0.00 0.23 0.61 -0.75 4.36 4.44 2x0sA1 GLN 294 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 2x0sA1 GLN 294 HB3 -0.01 -0.11 0.03 -0.04 2.02 1.89 2x0sA1 GLN 294 HG2 -0.42 0.08 0.13 -0.04 2.40 2.15 2x0sA1 GLN 294 HG3 -0.05 0.07 -0.10 -0.04 2.39 2.27 2x0sA1 GLN 294 HE21 0.10 -0.03 0.05 -0.04 6.97 7.05 2x0sA1 GLN 294 HE22 0.05 -0.06 0.01 -0.04 7.69 7.66 2x0sA1 ILE 295 H 0.04 0.19 0.06 -0.55 8.25 7.99 2x0sA1 ILE 295 HA -0.03 -0.07 0.53 -0.75 4.18 3.86 2x0sA1 ILE 295 HB -0.09 0.00 -0.11 -0.04 1.89 1.65 2x0sA1 ILE 295 HG12 -0.12 -0.08 0.02 -0.04 1.49 1.28 2x0sA1 ILE 295 HG13 -0.12 0.06 -0.07 -0.04 1.21 1.04 2x0sA1 ILE 295 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.64 2x0sA1 ILE 295 HD13 -0.97 0.02 -0.38 -0.04 0.88 -0.48 2x0sA1 ASN 296 H 0.03 0.14 0.04 -0.55 8.53 8.19 2x0sA1 ASN 296 HA -0.06 0.10 0.56 -0.75 4.76 4.60 2x0sA1 ASN 296 HB2 0.23 0.16 0.10 -0.04 2.88 3.34 2x0sA1 ASN 296 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 2x0sA1 ASN 296 HD21 0.15 0.05 0.03 -0.04 7.03 7.22 2x0sA1 ASN 296 HD22 0.32 0.10 0.04 -0.04 7.74 8.16 2x0sA1 HIS 297 H -0.09 0.19 0.12 -0.55 8.41 8.10 2x0sA1 HIS 297 HA -0.06 0.14 0.37 -0.75 4.63 4.33 2x0sA1 HIS 297 HB2 -0.15 0.03 0.08 -0.04 3.26 3.18 2x0sA1 HIS 297 HB3 -0.08 -0.05 0.12 -0.04 3.20 3.16 2x0sA1 HIS 297 HD2 -0.04 0.04 -0.05 -0.04 6.97 6.88 2x0sA1 HIS 297 HE1 0.01 0.03 -0.08 -0.04 7.75 7.67 2x0sA1 SER 298 H -0.02 0.15 0.00 -0.55 8.46 8.04 2x0sA1 SER 298 HA -0.17 0.10 0.36 -0.75 4.49 4.03 2x0sA1 SER 298 HB2 -0.17 -0.07 0.01 -0.04 3.95 3.68 2x0sA1 SER 298 HB3 -0.19 0.09 -0.03 -0.04 3.93 3.77 2x0sA1 LEU 299 H -0.10 -0.00 -0.52 -0.55 8.37 7.20 2x0sA1 LEU 299 HA -0.13 0.08 0.24 -0.75 4.35 3.79 2x0sA1 LEU 299 HB2 -0.13 -0.08 0.02 -0.04 1.64 1.41 2x0sA1 LEU 299 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 2x0sA1 LEU 299 HG -0.24 0.04 0.00 -0.04 1.64 1.40 2x0sA1 LEU 299 HD13 -0.49 0.00 -0.12 -0.04 0.93 0.28 2x0sA1 LEU 299 HD23 -0.90 -0.02 -0.12 -0.04 0.89 -0.19 2x0sA1 SER 300 H 0.04 0.48 -0.06 -0.55 8.46 8.36 2x0sA1 SER 300 HA 0.10 0.01 0.65 -0.75 4.49 4.49 2x0sA1 SER 300 HB2 0.09 0.02 0.17 -0.04 3.95 4.18 2x0sA1 SER 300 HB3 0.17 -0.02 0.12 -0.04 3.93 4.16 2x0sA1 LEU 301 H 0.04 0.57 -0.03 -0.55 8.37 8.41 2x0sA1 LEU 301 HA 0.08 -0.02 0.30 -0.75 4.35 3.96 2x0sA1 LEU 301 HB2 -0.10 0.16 0.17 -0.04 1.64 1.84 2x0sA1 LEU 301 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 2x0sA1 LEU 301 HG -0.06 -0.02 0.02 -0.04 1.64 1.54 2x0sA1 LEU 301 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 2x0sA1 LEU 301 HD23 -0.38 -0.02 -0.10 -0.04 0.89 0.34 2x0sA1 ARG 302 H 0.05 0.27 -0.56 -0.55 8.46 7.66 2x0sA1 ARG 302 HA 0.01 0.11 0.67 -0.75 4.34 4.38 2x0sA1 ARG 302 HB2 -0.01 0.01 0.04 -0.04 1.90 1.89 2x0sA1 ARG 302 HB3 -0.04 0.00 -0.01 -0.04 1.80 1.72 2x0sA1 ARG 302 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 2x0sA1 ARG 302 HG3 0.07 0.07 -0.26 -0.04 1.67 1.51 2x0sA1 ARG 302 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.11 2x0sA1 ARG 302 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 2x0sA1 TRP 303 H 0.30 0.47 0.10 -0.55 7.97 8.28 2x0sA1 TRP 303 HA 0.04 0.07 0.51 -0.75 4.62 4.48 2x0sA1 TRP 303 HB2 0.07 -0.06 0.15 -0.04 3.23 3.35 2x0sA1 TRP 303 HB3 0.03 0.09 0.32 -0.04 3.23 3.64 2x0sA1 TRP 303 HD1 0.03 0.08 0.02 -0.04 7.22 7.31 2x0sA1 TRP 303 HE1 -0.15 -0.05 -0.04 -0.04 10.20 9.91 2x0sA1 TRP 303 HE3 0.11 -0.02 0.02 -0.04 7.59 7.66 2x0sA1 TRP 303 HZ2 -0.54 -0.04 -0.01 -0.04 7.44 6.80 2x0sA1 TRP 303 HZ3 -0.11 0.01 0.01 -0.04 7.13 7.00 2x0sA1 TRP 303 HH2 -0.35 -0.02 0.04 -0.04 7.19 6.81 2x0sA1 ALA 304 H 0.30 0.54 -0.20 -0.55 8.40 8.49 2x0sA1 ALA 304 HA -0.35 -0.03 0.35 -0.75 4.34 3.56 2x0sA1 ALA 304 HB3 0.20 0.02 -0.03 -0.04 1.41 1.56 2x0sA1 LYS 305 H -0.00 0.33 -0.11 -0.55 8.42 8.08 2x0sA1 LYS 305 HA -0.05 0.07 0.49 -0.75 4.32 4.07 2x0sA1 LYS 305 HB2 -0.02 0.05 0.21 -0.04 1.87 2.07 2x0sA1 LYS 305 HB3 -0.03 0.02 0.15 -0.04 1.79 1.89 2x0sA1 LYS 305 HG2 -0.05 0.02 0.06 -0.04 1.46 1.45 2x0sA1 LYS 305 HG3 -0.03 -0.04 0.14 -0.04 1.46 1.49 2x0sA1 LYS 305 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 2x0sA1 LYS 305 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.60 2x0sA1 LYS 305 HE2 -0.02 0.09 0.02 -0.04 2.99 3.03 2x0sA1 LYS 305 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.87 2x0sA1 ALA 306 H -0.20 0.16 -0.99 -0.55 8.40 6.83 2x0sA1 ALA 306 HA -0.21 0.12 0.90 -0.75 4.34 4.40 2x0sA1 ALA 306 HB3 -0.22 -0.03 0.13 -0.04 1.41 1.26 2x0sA1 HIS 307 H -0.27 0.58 -0.13 -0.55 8.41 8.05 2x0sA1 HIS 307 HA -0.25 0.07 0.17 -0.75 4.63 3.87 2x0sA1 HIS 307 HB2 -0.74 -0.02 0.14 -0.04 3.26 2.60 2x0sA1 HIS 307 HB3 -0.41 -0.23 0.25 -0.04 3.20 2.77 2x0sA1 HIS 307 HD2 -0.26 -0.12 0.14 -0.04 6.97 6.68 2x0sA1 HIS 307 HE1 -0.24 -0.08 -0.00 -0.04 7.75 7.39 2x0sA1 GLY 308 H -0.05 0.10 0.13 -0.55 8.43 8.07 2x0sA1 GLY 308 HA2 -0.04 0.12 0.25 -0.51 4.01 3.83 2x0sA1 GLY 308 HA3 -0.03 -0.04 0.36 -0.51 4.01 3.80 2x0sA1 VAL 309 H -0.07 0.29 -0.64 -0.55 8.24 7.26 2x0sA1 VAL 309 HA 0.04 0.02 0.34 -0.75 4.13 3.77 2x0sA1 VAL 309 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2x0sA1 VAL 309 HG13 0.20 0.05 0.03 -0.04 0.97 1.20 2x0sA1 VAL 309 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 2x0sA1 GLY 310 H 0.05 0.07 0.21 -0.55 8.43 8.22 2x0sA1 GLY 310 HA2 0.03 0.28 0.84 -0.51 4.01 4.65 2x0sA1 GLY 310 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 2x0sA1 GLU 311 H 0.04 0.22 0.15 -0.55 8.60 8.46 2x0sA1 GLU 311 HA 0.08 0.11 0.23 -0.75 4.29 3.96 2x0sA1 GLU 311 HB2 0.04 0.08 0.12 -0.04 2.09 2.29 2x0sA1 GLU 311 HB3 0.04 -0.02 0.15 -0.04 1.99 2.11 2x0sA1 GLU 311 HG2 0.05 0.04 -0.04 -0.04 2.34 2.35 2x0sA1 GLU 311 HG3 0.05 -0.01 -0.32 -0.04 2.34 2.03 2x0sA1 GLU 312 H 0.04 0.12 -0.09 -0.55 8.60 8.12 2x0sA1 GLU 312 HA 0.03 0.10 0.26 -0.75 4.29 3.93 2x0sA1 GLU 312 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 2x0sA1 GLU 312 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 2x0sA1 GLU 312 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 2x0sA1 GLU 312 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2x0sA1 GLU 313 H 0.06 0.18 -0.66 -0.55 8.60 7.64 2x0sA1 GLU 313 HA 0.03 0.17 0.77 -0.75 4.29 4.50 2x0sA1 GLU 313 HB2 0.06 -0.01 0.05 -0.04 2.09 2.16 2x0sA1 GLU 313 HB3 0.11 0.09 0.18 -0.04 1.99 2.33 2x0sA1 GLU 313 HG2 0.27 0.01 -0.11 -0.04 2.34 2.47 2x0sA1 GLU 313 HG3 0.06 -0.03 -0.11 -0.04 2.34 2.21 2x0sA1 ARG 314 H 0.15 0.38 0.06 -0.55 8.46 8.51 2x0sA1 ARG 314 HA 0.31 -0.10 0.30 -0.75 4.34 4.10 2x0sA1 ARG 314 HB2 0.24 0.21 0.00 -0.04 1.90 2.32 2x0sA1 ARG 314 HB3 0.30 -0.02 0.06 -0.04 1.80 2.10 2x0sA1 ARG 314 HG2 0.14 -0.00 -0.00 -0.04 1.67 1.76 2x0sA1 ARG 314 HG3 0.13 0.06 0.01 -0.04 1.67 1.83 2x0sA1 ARG 314 HD2 0.19 0.02 -0.15 -0.04 3.22 3.24 2x0sA1 ARG 314 HD3 0.14 -0.07 -0.08 -0.04 3.22 3.17 2x0sA1 ARG 315 H 0.08 0.61 -0.31 -0.55 8.46 8.29 2x0sA1 ARG 315 HA 0.05 -0.03 0.21 -0.75 4.34 3.81 2x0sA1 ARG 315 HB2 0.05 -0.01 -0.00 -0.04 1.90 1.90 2x0sA1 ARG 315 HB3 0.03 0.03 -0.02 -0.04 1.80 1.80 2x0sA1 ARG 315 HG2 0.02 -0.05 -0.06 -0.04 1.67 1.53 2x0sA1 ARG 315 HG3 0.01 0.04 -0.22 -0.04 1.67 1.46 2x0sA1 ARG 315 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2x0sA1 ARG 315 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2x0sA1 LYS 316 H -0.00 0.37 -0.33 -0.55 8.42 7.91 2x0sA1 LYS 316 HA -0.02 0.18 0.83 -0.75 4.32 4.55 2x0sA1 LYS 316 HB2 -0.04 0.00 -0.03 -0.04 1.87 1.76 2x0sA1 LYS 316 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 2x0sA1 LYS 316 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.31 2x0sA1 LYS 316 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2x0sA1 LYS 316 HD2 -0.01 0.02 0.09 -0.04 1.69 1.74 2x0sA1 LYS 316 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 2x0sA1 LYS 316 HE2 0.00 -0.08 0.02 -0.04 2.99 2.90 2x0sA1 LYS 316 HE3 0.01 0.18 0.14 -0.04 2.99 3.27 2x0sA1 ARG 317 H -0.09 0.42 0.00 -0.55 8.46 8.24 2x0sA1 ARG 317 HA -0.25 0.17 0.92 -0.75 4.34 4.43 2x0sA1 ARG 317 HB2 -0.31 0.07 0.01 -0.04 1.90 1.63 2x0sA1 ARG 317 HB3 -1.33 -0.02 -0.11 -0.04 1.80 0.30 2x0sA1 ARG 317 HG2 -0.29 0.02 0.04 -0.04 1.67 1.40 2x0sA1 ARG 317 HG3 -0.17 -0.01 -0.06 -0.04 1.67 1.38 2x0sA1 ARG 317 HD2 -0.23 -0.03 -0.04 -0.04 3.22 2.87 2x0sA1 ARG 317 HD3 -0.21 -0.01 -0.02 -0.04 3.22 2.95 2x0sA1 TYR 318 H -0.05 0.12 0.05 -0.55 8.29 7.86 2x0sA1 TYR 318 HA -0.06 0.19 0.84 -0.75 4.56 4.78 2x0sA1 TYR 318 HB2 0.08 -0.06 0.25 -0.04 3.06 3.28 2x0sA1 TYR 318 HB3 -0.11 0.02 0.07 -0.04 2.98 2.92 2x0sA1 TYR 318 HD2 0.06 0.04 -0.08 -0.04 7.15 7.12 2x0sA1 TYR 318 HE2 0.07 -0.04 -0.05 -0.04 6.85 6.78 2x0sA1 PRO 319 HA 0.06 0.11 0.17 -0.51 4.44 4.27 2x0sA1 PRO 319 HB2 0.10 -0.35 0.13 -0.04 2.28 2.12 2x0sA1 PRO 319 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2x0sA1 PRO 319 HG2 0.02 -0.01 -0.05 -0.04 2.03 1.95 2x0sA1 PRO 319 HG3 0.00 0.28 -0.14 -0.04 2.03 2.13 2x0sA1 PRO 319 HD2 -0.02 0.04 -0.09 -0.04 3.68 3.56 2x0sA1 PRO 319 HD3 -0.04 0.15 -0.87 -0.04 3.65 2.85 2x0sA1 SER 320 H 0.15 0.16 -0.00 -0.55 8.46 8.21 2x0sA1 SER 320 HA 0.20 0.49 0.55 -0.75 4.49 4.98 2x0sA1 SER 320 HB2 0.07 0.28 -0.21 -0.04 3.95 4.04 2x0sA1 SER 320 HB3 -0.05 -0.08 -0.34 -0.04 3.93 3.42 2x0sA1 MET 321 H -0.11 0.36 0.21 -0.55 8.47 8.38 2x0sA1 MET 321 HA -0.33 0.00 0.36 -0.75 4.52 3.80 2x0sA1 MET 321 HB2 -0.50 -0.01 0.13 -0.04 2.15 1.73 2x0sA1 MET 321 HB3 0.02 0.04 -0.09 -0.04 2.03 1.95 2x0sA1 MET 321 HG2 -0.30 -0.04 -0.04 -0.04 2.63 2.21 2x0sA1 MET 321 HG3 -1.06 0.02 -0.11 -0.04 2.56 1.37 2x0sA1 MET 321 HE3 -0.10 -0.00 -0.24 -0.04 2.10 1.72 2x0sA1 GLU 322 H -0.23 0.61 -0.17 -0.55 8.60 8.27 2x0sA1 GLU 322 HA -0.55 0.01 0.24 -0.75 4.29 3.24 2x0sA1 GLU 322 HB2 -0.85 0.00 0.17 -0.04 2.09 1.37 2x0sA1 GLU 322 HB3 -0.35 -0.00 -0.03 -0.04 1.99 1.57 2x0sA1 GLU 322 HG2 -0.32 0.09 -0.03 -0.04 2.34 2.04 2x0sA1 GLU 322 HG3 -0.87 0.06 0.05 -0.04 2.34 1.53 2x0sA1 GLU 323 H -0.16 0.37 -0.42 -0.55 8.60 7.85 2x0sA1 GLU 323 HA -0.14 0.22 1.02 -0.75 4.29 4.63 2x0sA1 GLU 323 HB2 -0.17 0.04 0.02 -0.04 2.09 1.95 2x0sA1 GLU 323 HB3 -0.37 -0.06 -0.14 -0.04 1.99 1.38 2x0sA1 GLU 323 HG2 -0.13 0.05 0.08 -0.04 2.34 2.30 2x0sA1 GLU 323 HG3 -0.12 0.08 -0.12 -0.04 2.34 2.15 2x0sA1 ALA 324 H -0.04 0.64 0.21 -0.55 8.40 8.66 2x0sA1 ALA 324 HA -0.00 0.13 0.72 -0.75 4.34 4.44 2x0sA1 ALA 324 HB3 0.09 -0.05 0.04 -0.04 1.41 1.44 2x0sA1 MET 325 H -0.05 0.40 0.04 -0.55 8.47 8.32 2x0sA1 MET 325 HA -0.01 0.28 0.88 -0.75 4.52 4.92 2x0sA1 MET 325 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.07 2x0sA1 MET 325 HB3 -0.01 -0.06 0.14 -0.04 2.03 2.06 2x0sA1 MET 325 HG2 0.03 0.16 -0.23 -0.04 2.63 2.54 2x0sA1 MET 325 HG3 0.03 -0.06 -0.19 -0.04 2.56 2.31 2x0sA1 MET 325 HE3 0.09 -0.01 -0.33 -0.04 2.10 1.81 2x0sA1 PRO 326 HA -0.02 0.05 0.11 -0.51 4.44 4.07 2x0sA1 PRO 326 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.19 2x0sA1 PRO 326 HB3 -0.06 0.22 0.15 -0.04 2.02 2.28 2x0sA1 PRO 326 HG2 -0.02 -0.17 0.01 -0.04 2.03 1.82 2x0sA1 PRO 326 HG3 -0.03 0.12 0.01 -0.04 2.03 2.08 2x0sA1 PRO 326 HD2 -0.02 0.21 -0.23 -0.04 3.68 3.60 2x0sA1 PRO 326 HD3 -0.04 0.31 -0.67 -0.04 3.65 3.21 2x0sA1 GLU 327 H -0.01 0.16 -0.17 -0.55 8.60 8.04 2x0sA1 GLU 327 HA -0.00 0.05 0.45 -0.75 4.29 4.03 2x0sA1 GLU 327 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 2x0sA1 GLU 327 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.03 2x0sA1 GLU 327 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2x0sA1 GLU 327 HG3 -0.03 0.01 -0.11 -0.04 2.34 2.17 2x0sA1 ASN 328 H -0.01 0.61 0.02 -0.55 8.53 8.61 2x0sA1 ASN 328 HA -0.06 0.08 0.43 -0.75 4.76 4.46 2x0sA1 ASN 328 HB2 -0.03 0.14 0.11 -0.04 2.88 3.05 2x0sA1 ASN 328 HB3 -0.08 -0.09 -0.12 -0.04 2.79 2.47 2x0sA1 ASN 328 HD21 -0.03 0.58 0.04 -0.04 7.03 7.58 2x0sA1 ASN 328 HD22 -0.01 -0.10 -0.03 -0.04 7.74 7.55 2x0sA1 TYR 329 H 0.06 0.32 -0.31 -0.55 8.29 7.81 2x0sA1 TYR 329 HA -0.14 -0.01 0.35 -0.75 4.56 4.01 2x0sA1 TYR 329 HB2 -0.15 -0.09 -0.41 -0.04 3.06 2.37 2x0sA1 TYR 329 HB3 -0.08 0.15 -0.18 -0.04 2.98 2.83 2x0sA1 TYR 329 HD2 -0.09 0.05 -0.47 -0.04 7.15 6.60 2x0sA1 TYR 329 HE2 -0.01 -0.02 -0.29 -0.04 6.85 6.49 2x0sA1 ARG 330 H 0.13 0.73 -0.28 -0.55 8.46 8.49 2x0sA1 ARG 330 HA 0.16 -0.03 0.38 -0.75 4.34 4.10 2x0sA1 ARG 330 HB2 0.07 -0.03 0.10 -0.04 1.90 1.99 2x0sA1 ARG 330 HB3 0.03 0.38 0.20 -0.04 1.80 2.36 2x0sA1 ARG 330 HG2 0.00 0.01 -0.29 -0.04 1.67 1.36 2x0sA1 ARG 330 HG3 0.03 -0.06 0.00 -0.04 1.67 1.60 2x0sA1 ARG 330 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 2x0sA1 ARG 330 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2x0sA1 LEU 331 H -0.03 0.30 -0.21 -0.55 8.37 7.88 2x0sA1 LEU 331 HA -0.06 0.06 0.55 -0.75 4.35 4.15 2x0sA1 LEU 331 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 2x0sA1 LEU 331 HB3 -0.08 0.03 0.21 -0.04 1.64 1.77 2x0sA1 LEU 331 HG -0.11 -0.02 -0.23 -0.04 1.64 1.24 2x0sA1 LEU 331 HD13 -0.07 -0.02 0.05 -0.04 0.93 0.86 2x0sA1 LEU 331 HD23 -0.11 0.01 0.02 -0.04 0.89 0.77 2x0sA1 LEU 332 H -0.15 0.87 0.06 -0.55 8.37 8.59 2x0sA1 LEU 332 HA -0.16 0.03 0.38 -0.75 4.35 3.84 2x0sA1 LEU 332 HB2 -0.33 0.04 -0.01 -0.04 1.64 1.29 2x0sA1 LEU 332 HB3 -0.35 0.02 -0.01 -0.04 1.64 1.25 2x0sA1 LEU 332 HG -0.89 -0.04 -0.16 -0.04 1.64 0.52 2x0sA1 LEU 332 HD13 -0.47 -0.02 -0.24 -0.04 0.93 0.17 2x0sA1 LEU 332 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.66 2x0sA1 CYS 333 H -0.19 0.60 -0.47 -0.55 8.50 7.89 2x0sA1 CYS 333 HA -0.28 -0.04 0.44 -0.75 4.58 3.94 2x0sA1 CYS 333 HB2 -0.15 0.28 0.13 -0.04 2.97 3.19 2x0sA1 CYS 333 HB3 -0.04 0.08 0.01 -0.04 2.97 2.97 2x0sA1 ASP 334 H -0.08 0.37 -0.12 -0.55 8.40 8.02 2x0sA1 ASP 334 HA -0.07 -0.00 0.43 -0.75 4.63 4.24 2x0sA1 ASP 334 HB2 -0.04 0.00 0.16 -0.04 2.71 2.79 2x0sA1 ASP 334 HB3 -0.06 0.16 0.25 -0.04 2.70 3.01 2x0sA1 VAL 335 H -0.08 0.60 -0.09 -0.55 8.24 8.11 2x0sA1 VAL 335 HA -0.04 0.04 0.28 -0.75 4.13 3.65 2x0sA1 VAL 335 HB -0.07 0.04 0.08 -0.04 2.12 2.13 2x0sA1 VAL 335 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.65 2x0sA1 VAL 335 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 2x0sA1 ARG 336 H -0.16 0.49 -0.29 -0.55 8.46 7.95 2x0sA1 ARG 336 HA -0.12 -0.05 0.39 -0.75 4.34 3.81 2x0sA1 ARG 336 HB2 -0.61 -0.04 0.04 -0.04 1.90 1.25 2x0sA1 ARG 336 HB3 -0.53 0.21 0.14 -0.04 1.80 1.58 2x0sA1 ARG 336 HG2 -0.29 -0.05 -0.07 -0.04 1.67 1.21 2x0sA1 ARG 336 HG3 -1.02 -0.09 -0.05 -0.04 1.67 0.47 2x0sA1 ARG 336 HD2 -0.51 0.08 -0.02 -0.04 3.22 2.73 2x0sA1 ARG 336 HD3 -0.27 0.01 -0.21 -0.04 3.22 2.71 2x0sA1 LYS 337 H -0.15 0.53 -0.11 -0.55 8.42 8.13 2x0sA1 LYS 337 HA -0.07 -0.03 0.39 -0.75 4.32 3.86 2x0sA1 LYS 337 HB2 -0.09 -0.02 0.13 -0.04 1.87 1.85 2x0sA1 LYS 337 HB3 -0.06 0.11 0.15 -0.04 1.79 1.95 2x0sA1 LYS 337 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.32 2x0sA1 LYS 337 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 2x0sA1 LYS 337 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.56 2x0sA1 LYS 337 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.59 2x0sA1 LYS 337 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2x0sA1 LYS 337 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2x0sA1 ARG 338 H -0.04 0.65 -0.05 -0.55 8.46 8.46 2x0sA1 ARG 338 HA -0.00 0.01 0.35 -0.75 4.34 3.95 2x0sA1 ARG 338 HB2 -0.03 0.03 0.01 -0.04 1.90 1.87 2x0sA1 ARG 338 HB3 -0.00 0.04 0.06 -0.04 1.80 1.85 2x0sA1 ARG 338 HG2 -0.02 0.01 -0.13 -0.04 1.67 1.49 2x0sA1 ARG 338 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.59 2x0sA1 ARG 338 HD2 -0.03 -0.07 -0.10 -0.04 3.22 2.98 2x0sA1 ARG 338 HD3 -0.02 -0.05 -0.16 -0.04 3.22 2.95 2x0sA1 LEU 339 H 0.03 0.65 -0.09 -0.55 8.37 8.41 2x0sA1 LEU 339 HA 0.20 0.06 0.43 -0.75 4.35 4.28 2x0sA1 LEU 339 HB2 0.08 0.04 0.00 -0.04 1.64 1.72 2x0sA1 LEU 339 HB3 0.23 -0.06 -0.04 -0.04 1.64 1.73 2x0sA1 LEU 339 HG 0.07 0.05 -0.03 -0.04 1.64 1.69 2x0sA1 LEU 339 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 2x0sA1 LEU 339 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 2x0sA1 GLU 340 H 0.04 0.53 -0.12 -0.55 8.60 8.50 2x0sA1 GLU 340 HA 0.09 0.08 0.47 -0.75 4.29 4.19 2x0sA1 GLU 340 HB2 -0.00 0.18 0.16 -0.04 2.09 2.39 2x0sA1 GLU 340 HB3 0.02 0.00 -0.12 -0.04 1.99 1.85 2x0sA1 GLU 340 HG2 0.04 0.06 -0.20 -0.04 2.34 2.21 2x0sA1 GLU 340 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 2x0sA1 ASN 341 H 0.03 0.60 -0.10 -0.55 8.53 8.51 2x0sA1 ASN 341 HA 0.02 0.00 0.35 -0.75 4.76 4.37 2x0sA1 ASN 341 HB2 0.02 0.20 0.14 -0.04 2.88 3.21 2x0sA1 ASN 341 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.70 2x0sA1 ASN 341 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 2x0sA1 ASN 341 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 2x0sA1 HIS 342 H 0.14 0.14 -0.53 -0.55 8.41 7.61 2x0sA1 HIS 342 HA -0.09 0.12 0.70 -0.75 4.63 4.60 2x0sA1 HIS 342 HB2 -0.08 0.07 0.07 -0.04 3.26 3.28 2x0sA1 HIS 342 HB3 -0.14 -0.04 0.15 -0.04 3.20 3.13 2x0sA1 HIS 342 HD2 -1.38 -0.04 -0.14 -0.04 6.97 5.37 2x0sA1 HIS 342 HE1 -0.12 -0.05 -0.02 -0.04 7.75 7.51 2x0sA1 TYR 343 H 0.25 0.58 0.13 -0.55 8.29 8.70 2x0sA1 TYR 343 HA -0.10 0.08 0.53 -0.75 4.56 4.32 2x0sA1 TYR 343 HB2 0.04 0.09 0.05 -0.04 3.06 3.19 2x0sA1 TYR 343 HB3 0.02 -0.06 0.06 -0.04 2.98 2.95 2x0sA1 TYR 343 HD2 0.07 0.13 0.04 -0.04 7.15 7.35 2x0sA1 TYR 343 HE2 0.08 -0.04 -0.06 -0.04 6.85 6.79 2x0sA1 ARG 344 H 0.05 0.45 -0.35 -0.55 8.46 8.06 2x0sA1 ARG 344 HA 0.02 0.05 0.20 -0.75 4.34 3.86 2x0sA1 ARG 344 HB2 0.01 0.12 -0.02 -0.04 1.90 1.96 2x0sA1 ARG 344 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 2x0sA1 ARG 344 HG2 -0.05 0.00 -0.15 -0.04 1.67 1.43 2x0sA1 ARG 344 HG3 -0.08 0.03 -0.45 -0.04 1.67 1.13 2x0sA1 ARG 344 HD2 -0.06 -0.09 -0.05 -0.04 3.22 2.98 2x0sA1 ARG 344 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.09 2x0sA1 ASP 345 H 0.09 0.21 -0.20 -0.55 8.40 7.96 2x0sA1 ASP 345 HA 0.05 0.04 0.58 -0.75 4.63 4.55 2x0sA1 ASP 345 HB2 0.06 0.23 -0.52 -0.04 2.71 2.44 2x0sA1 ASP 345 HB3 0.06 -0.08 -0.21 -0.04 2.70 2.44 2x0sA1 MET 346 H 0.05 0.14 0.02 -0.55 8.47 8.14 2x0sA1 MET 346 HA 0.07 -0.05 0.49 -0.75 4.52 4.27 2x0sA1 MET 346 HB2 0.06 0.02 0.05 -0.04 2.15 2.24 2x0sA1 MET 346 HB3 0.06 0.06 0.03 -0.04 2.03 2.14 2x0sA1 MET 346 HG2 0.11 -0.13 -0.01 -0.04 2.63 2.56 2x0sA1 MET 346 HG3 0.07 0.01 -0.14 -0.04 2.56 2.46 2x0sA1 MET 346 HE3 0.04 0.07 -0.23 -0.04 2.10 1.94 2x0sA1 GLN 347 H 0.08 0.04 0.28 -0.55 8.47 8.32 2x0sA1 GLN 347 HA 0.03 0.31 0.97 -0.75 4.36 4.91 2x0sA1 GLN 347 HB2 0.04 -0.12 0.03 -0.04 2.15 2.07 2x0sA1 GLN 347 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 2x0sA1 GLN 347 HG2 0.05 0.20 -0.11 -0.04 2.40 2.50 2x0sA1 GLN 347 HG3 0.03 -0.06 -0.21 -0.04 2.39 2.11 2x0sA1 GLN 347 HE21 -0.05 -0.07 -0.19 -0.04 6.97 6.62 2x0sA1 GLN 347 HE22 0.06 0.42 -0.23 -0.04 7.69 7.90 2x0sA1 ASP 348 H 0.07 0.54 0.31 -0.55 8.40 8.78 2x0sA1 ASP 348 HA 0.14 0.21 0.84 -0.75 4.63 5.07 2x0sA1 ASP 348 HB2 0.10 -0.05 0.08 -0.04 2.71 2.80 2x0sA1 ASP 348 HB3 0.52 0.01 0.13 -0.04 2.70 3.33 2x0sA1 LEU 349 H -0.03 0.65 0.39 -0.55 8.37 8.83 2x0sA1 LEU 349 HA 0.06 0.35 0.98 -0.75 4.35 4.99 2x0sA1 LEU 349 HB2 0.14 -0.12 0.03 -0.04 1.64 1.65 2x0sA1 LEU 349 HB3 0.14 0.03 -0.12 -0.04 1.64 1.64 2x0sA1 LEU 349 HG 0.09 -0.13 -0.52 -0.04 1.64 1.04 2x0sA1 LEU 349 HD13 0.14 -0.00 -0.19 -0.04 0.93 0.84 2x0sA1 LEU 349 HD23 0.04 0.05 -0.16 -0.04 0.89 0.79 2x0sA1 GLU 350 H 0.06 0.75 0.40 -0.55 8.60 9.27 2x0sA1 GLU 350 HA -0.02 0.23 1.22 -0.75 4.29 4.97 2x0sA1 GLU 350 HB2 0.02 -0.05 0.22 -0.04 2.09 2.23 2x0sA1 GLU 350 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 2x0sA1 GLU 350 HG2 -0.03 0.01 0.03 -0.04 2.34 2.30 2x0sA1 GLU 350 HG3 0.01 0.03 -0.15 -0.04 2.34 2.18 2x0sA1 PHE 351 H -0.31 0.49 0.28 -0.55 8.34 8.25 2x0sA1 PHE 351 HA 0.05 0.19 1.01 -0.75 4.62 5.12 2x0sA1 PHE 351 HB2 0.03 0.10 0.12 -0.04 3.15 3.36 2x0sA1 PHE 351 HB3 0.01 0.02 -0.18 -0.04 3.06 2.88 2x0sA1 PHE 351 HD2 -0.02 0.03 -0.38 -0.04 7.28 6.86 2x0sA1 PHE 351 HE2 -0.11 -0.02 -0.33 -0.04 7.38 6.87 2x0sA1 PHE 351 HZ -0.13 -0.04 -0.26 -0.04 7.32 6.85 2x0sA1 THR 352 H 0.34 0.60 0.26 -0.55 8.28 8.93 2x0sA1 THR 352 HA 0.05 0.19 1.08 -0.75 4.39 4.96 2x0sA1 THR 352 HB 0.17 0.05 0.00 -0.04 4.32 4.51 2x0sA1 THR 352 HG23 0.11 -0.02 -0.46 -0.04 1.22 0.81 2x0sA1 VAL 353 H 0.16 0.57 0.27 -0.55 8.24 8.69 2x0sA1 VAL 353 HA 0.12 0.37 0.88 -0.75 4.13 4.74 2x0sA1 VAL 353 HB 0.11 -0.16 0.13 -0.04 2.12 2.16 2x0sA1 VAL 353 HG13 0.04 0.01 -0.48 -0.04 0.97 0.50 2x0sA1 VAL 353 HG23 0.12 -0.01 -0.19 -0.04 0.95 0.83 2x0sA1 GLN 354 H 0.29 0.58 0.09 -0.55 8.47 8.88 2x0sA1 GLN 354 HA 0.16 0.05 0.93 -0.75 4.36 4.74 2x0sA1 GLN 354 HB2 0.22 -0.14 0.11 -0.04 2.15 2.30 2x0sA1 GLN 354 HB3 0.39 0.11 0.20 -0.04 2.02 2.69 2x0sA1 GLN 354 HG2 0.19 0.07 -0.09 -0.04 2.40 2.53 2x0sA1 GLN 354 HG3 0.18 -0.05 0.07 -0.04 2.39 2.54 2x0sA1 GLN 354 HE21 0.07 0.07 0.08 -0.04 6.97 7.16 2x0sA1 GLN 354 HE22 0.14 0.08 0.04 -0.04 7.69 7.91 2x0sA1 ASP 355 H 0.09 0.06 0.17 -0.55 8.40 8.17 2x0sA1 ASP 355 HA 0.06 -0.07 0.27 -0.75 4.63 4.13 2x0sA1 ASP 355 HB2 0.08 -0.08 -0.16 -0.04 2.71 2.52 2x0sA1 ASP 355 HB3 0.08 0.23 0.14 -0.04 2.70 3.11 2x0sA1 GLY 356 H 0.05 0.76 0.10 -0.55 8.43 8.79 2x0sA1 GLY 356 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 2x0sA1 GLY 356 HA3 0.01 0.08 0.44 -0.51 4.01 4.03 2x0sA1 ARG 357 H 0.03 0.46 -0.99 -0.55 8.46 7.41 2x0sA1 ARG 357 HA -0.15 0.05 0.66 -0.75 4.34 4.16 2x0sA1 ARG 357 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 2x0sA1 ARG 357 HB3 0.05 0.18 0.16 -0.04 1.80 2.16 2x0sA1 ARG 357 HG2 -0.30 -0.03 -0.08 -0.04 1.67 1.22 2x0sA1 ARG 357 HG3 -0.80 0.08 -0.27 -0.04 1.67 0.65 2x0sA1 ARG 357 HD2 -0.35 -0.02 0.01 -0.04 3.22 2.82 2x0sA1 ARG 357 HD3 -0.12 -0.01 0.02 -0.04 3.22 3.07 2x0sA1 LEU 358 H -0.25 0.15 0.17 -0.55 8.37 7.90 2x0sA1 LEU 358 HA -0.06 0.03 0.64 -0.75 4.35 4.21 2x0sA1 LEU 358 HB2 -0.11 -0.06 0.03 -0.04 1.64 1.45 2x0sA1 LEU 358 HB3 -0.20 0.04 0.12 -0.04 1.64 1.55 2x0sA1 LEU 358 HG -0.09 0.07 -0.40 -0.04 1.64 1.18 2x0sA1 LEU 358 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2x0sA1 LEU 358 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.54 2x0sA1 TRP 359 H 0.18 0.42 0.37 -0.55 7.97 8.40 2x0sA1 TRP 359 HA 0.03 0.41 0.92 -0.75 4.62 5.23 2x0sA1 TRP 359 HB2 0.03 -0.10 0.11 -0.04 3.23 3.23 2x0sA1 TRP 359 HB3 0.02 0.04 0.02 -0.04 3.23 3.27 2x0sA1 TRP 359 HD1 0.02 -0.12 -0.00 -0.04 7.22 7.08 2x0sA1 TRP 359 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 2x0sA1 TRP 359 HE3 0.03 0.14 -0.36 -0.04 7.59 7.35 2x0sA1 TRP 359 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.41 2x0sA1 TRP 359 HZ3 0.03 0.12 -0.40 -0.04 7.13 6.84 2x0sA1 TRP 359 HH2 0.02 0.01 -0.07 -0.04 7.19 7.11 2x0sA1 LEU 360 H 0.30 0.66 0.23 -0.55 8.37 9.02 2x0sA1 LEU 360 HA 0.20 0.08 1.00 -0.75 4.35 4.87 2x0sA1 LEU 360 HB2 0.09 -0.02 -0.09 -0.04 1.64 1.58 2x0sA1 LEU 360 HB3 0.12 0.05 -0.04 -0.04 1.64 1.72 2x0sA1 LEU 360 HG 0.11 0.05 -0.03 -0.04 1.64 1.74 2x0sA1 LEU 360 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 2x0sA1 LEU 360 HD23 0.06 0.01 -0.29 -0.04 0.89 0.63 2x0sA1 LEU 361 H 0.12 0.60 0.33 -0.55 8.37 8.87 2x0sA1 LEU 361 HA 0.05 0.19 0.48 -0.75 4.35 4.32 2x0sA1 LEU 361 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.55 2x0sA1 LEU 361 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 2x0sA1 LEU 361 HG 0.11 -0.03 -0.25 -0.04 1.64 1.42 2x0sA1 LEU 361 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 2x0sA1 LEU 361 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 2x0sA1 GLN 362 H 0.06 0.27 0.21 -0.55 8.47 8.46 2x0sA1 GLN 362 HA 0.01 0.20 0.77 -0.75 4.36 4.59 2x0sA1 GLN 362 HB2 0.01 0.02 -0.39 -0.04 2.15 1.75 2x0sA1 GLN 362 HB3 0.02 -0.11 -0.04 -0.04 2.02 1.85 2x0sA1 GLN 362 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 2x0sA1 GLN 362 HG3 0.00 0.08 0.02 -0.04 2.39 2.45 2x0sA1 GLN 362 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.85 2x0sA1 GLN 362 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 2x0sA1 CYS 363 H -0.01 0.30 0.09 -0.55 8.50 8.34 2x0sA1 CYS 363 HA -0.00 0.35 0.98 -0.75 4.58 5.15 2x0sA1 CYS 363 HB2 0.01 0.01 -0.24 -0.04 2.97 2.71 2x0sA1 CYS 363 HB3 -0.02 -0.01 -0.10 -0.04 2.97 2.80 2x0sA1 ARG 364 H -0.02 0.45 0.29 -0.55 8.46 8.63 2x0sA1 ARG 364 HA -0.09 0.15 0.82 -0.75 4.34 4.47 2x0sA1 ARG 364 HB2 0.02 -0.01 -0.11 -0.04 1.90 1.75 2x0sA1 ARG 364 HB3 -0.01 0.07 0.06 -0.04 1.80 1.88 2x0sA1 ARG 364 HG2 -0.01 0.10 -0.20 -0.04 1.67 1.52 2x0sA1 ARG 364 HG3 0.00 -0.18 -0.51 -0.04 1.67 0.95 2x0sA1 ARG 364 HD2 0.02 0.05 -0.06 -0.04 3.22 3.18 2x0sA1 ARG 364 HD3 0.02 -0.05 -0.12 -0.04 3.22 3.03 2x0sA1 ASN 365 H -0.07 0.11 0.11 -0.55 8.53 8.14 2x0sA1 ASN 365 HA -0.01 0.22 0.63 -0.75 4.76 4.84 2x0sA1 ASN 365 HB2 0.01 -0.08 0.09 -0.04 2.88 2.86 2x0sA1 ASN 365 HB3 0.02 0.10 -0.02 -0.04 2.79 2.85 2x0sA1 ASN 365 HD21 0.04 0.06 -0.01 -0.04 7.03 7.09 2x0sA1 ASN 365 HD22 -0.00 -0.08 0.05 -0.04 7.74 7.66 2x0sA1 GLY 366 H 0.05 0.60 0.19 -0.55 8.43 8.73 2x0sA1 GLY 366 HA2 0.08 -0.04 0.40 -0.51 4.01 3.93 2x0sA1 GLY 366 HA3 0.10 -0.02 0.11 -0.51 4.01 3.69 2x0sA1 LYS 367 H 0.05 0.01 0.10 -0.55 8.42 8.03 2x0sA1 LYS 367 HA 0.02 0.13 0.49 -0.75 4.32 4.20 2x0sA1 LYS 367 HB2 0.01 -0.05 -0.01 -0.04 1.87 1.78 2x0sA1 LYS 367 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 2x0sA1 LYS 367 HG2 0.03 0.04 -0.00 -0.04 1.46 1.49 2x0sA1 LYS 367 HG3 0.04 -0.06 0.02 -0.04 1.46 1.41 2x0sA1 LYS 367 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2x0sA1 LYS 367 HD3 0.03 0.05 0.00 -0.04 1.68 1.72 2x0sA1 LYS 367 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2x0sA1 LYS 367 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 2x0sA1 ARG 368 H 0.00 0.31 0.19 -0.55 8.46 8.41 2x0sA1 ARG 368 HA -0.06 0.07 0.59 -0.75 4.34 4.19 2x0sA1 ARG 368 HB2 -0.02 -0.08 0.09 -0.04 1.90 1.85 2x0sA1 ARG 368 HB3 -0.01 0.11 -0.26 -0.04 1.80 1.61 2x0sA1 ARG 368 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.52 2x0sA1 ARG 368 HG3 0.02 0.08 -0.16 -0.04 1.67 1.57 2x0sA1 ARG 368 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 2x0sA1 ARG 368 HD3 0.02 -0.07 -0.19 -0.04 3.22 2.94 2x0sA1 THR 369 H -0.03 0.48 0.30 -0.55 8.28 8.48 2x0sA1 THR 369 HA 0.00 0.27 0.78 -0.75 4.39 4.69 2x0sA1 THR 369 HB 0.14 -0.10 0.25 -0.04 4.32 4.56 2x0sA1 THR 369 HG23 -0.04 0.06 0.23 -0.04 1.22 1.43 2x0sA1 ILE 370 H 0.01 0.21 0.18 -0.55 8.25 8.11 2x0sA1 ILE 370 HA -0.02 0.12 0.36 -0.75 4.18 3.89 2x0sA1 ILE 370 HB -0.02 0.06 0.10 -0.04 1.89 1.99 2x0sA1 ILE 370 HG12 -0.18 0.13 -0.22 -0.04 1.49 1.18 2x0sA1 ILE 370 HG13 -0.22 -0.03 -0.23 -0.04 1.21 0.70 2x0sA1 ILE 370 HG23 -0.40 0.00 -0.01 -0.04 0.93 0.48 2x0sA1 ILE 370 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 2x0sA1 HIS 371 H -0.15 0.12 -0.04 -0.55 8.41 7.80 2x0sA1 HIS 371 HA -0.02 0.03 0.40 -0.75 4.63 4.29 2x0sA1 HIS 371 HB2 -0.04 0.12 0.09 -0.04 3.26 3.39 2x0sA1 HIS 371 HB3 -0.02 0.02 0.06 -0.04 3.20 3.21 2x0sA1 HIS 371 HD2 -0.03 -0.03 0.06 -0.04 6.97 6.93 2x0sA1 HIS 371 HE1 -0.11 0.16 0.05 -0.04 7.75 7.81 2x0sA1 ALA 372 H 0.09 0.07 -0.40 -0.55 8.40 7.62 2x0sA1 ALA 372 HA 0.03 0.08 0.14 -0.75 4.34 3.84 2x0sA1 ALA 372 HB3 -0.01 0.04 -0.19 -0.04 1.41 1.20 2x0sA1 ALA 373 H 0.03 0.56 -0.18 -0.55 8.40 8.26 2x0sA1 ALA 373 HA 0.04 -0.03 0.22 -0.75 4.34 3.82 2x0sA1 ALA 373 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 2x0sA1 VAL 374 H 0.04 0.55 -0.29 -0.55 8.24 7.99 2x0sA1 VAL 374 HA 0.09 0.04 0.38 -0.75 4.13 3.88 2x0sA1 VAL 374 HB 0.05 0.20 0.14 -0.04 2.12 2.46 2x0sA1 VAL 374 HG13 0.08 -0.05 -0.22 -0.04 0.97 0.74 2x0sA1 VAL 374 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 2x0sA1 ARG 375 H 0.05 0.50 -0.16 -0.55 8.46 8.30 2x0sA1 ARG 375 HA 0.05 -0.02 0.44 -0.75 4.34 4.05 2x0sA1 ARG 375 HB2 0.05 0.06 0.15 -0.04 1.90 2.12 2x0sA1 ARG 375 HB3 0.05 0.06 0.29 -0.04 1.80 2.15 2x0sA1 ARG 375 HG2 0.05 -0.03 -0.09 -0.04 1.67 1.55 2x0sA1 ARG 375 HG3 0.05 0.06 -0.20 -0.04 1.67 1.54 2x0sA1 ARG 375 HD2 0.04 -0.06 -0.09 -0.04 3.22 3.08 2x0sA1 ARG 375 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.17 2x0sA1 ILE 376 H 0.05 0.57 0.10 -0.55 8.25 8.42 2x0sA1 ILE 376 HA 0.05 -0.06 0.20 -0.75 4.18 3.62 2x0sA1 ILE 376 HB 0.05 0.11 0.02 -0.04 1.89 2.02 2x0sA1 ILE 376 HG12 0.05 0.09 0.08 -0.04 1.49 1.67 2x0sA1 ILE 376 HG13 0.04 0.32 0.06 -0.04 1.21 1.59 2x0sA1 ILE 376 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.84 2x0sA1 ILE 376 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 2x0sA1 ALA 377 H 0.07 0.44 -0.57 -0.55 8.40 7.79 2x0sA1 ALA 377 HA 0.08 -0.00 0.28 -0.75 4.34 3.94 2x0sA1 ALA 377 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 2x0sA1 ILE 378 H 0.11 0.48 -0.02 -0.55 8.25 8.27 2x0sA1 ILE 378 HA 0.30 -0.02 0.44 -0.75 4.18 4.14 2x0sA1 ILE 378 HB 0.06 0.09 0.23 -0.04 1.89 2.23 2x0sA1 ILE 378 HG12 -0.07 -0.08 0.06 -0.04 1.49 1.36 2x0sA1 ILE 378 HG13 0.05 0.23 0.18 -0.04 1.21 1.62 2x0sA1 ILE 378 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.81 2x0sA1 ILE 378 HD13 -0.06 -0.03 -0.00 -0.04 0.88 0.75 2x0sA1 ASP 379 H 0.07 0.55 -0.16 -0.55 8.40 8.31 2x0sA1 ASP 379 HA 0.05 -0.03 0.44 -0.75 4.63 4.34 2x0sA1 ASP 379 HB2 0.05 0.13 0.04 -0.04 2.71 2.89 2x0sA1 ASP 379 HB3 0.03 -0.05 -0.02 -0.04 2.70 2.62 2x0sA1 MET 380 H 0.06 0.81 -0.05 -0.55 8.47 8.74 2x0sA1 MET 380 HA 0.02 -0.07 0.29 -0.75 4.52 4.02 2x0sA1 MET 380 HB2 0.04 0.16 -0.01 -0.04 2.15 2.30 2x0sA1 MET 380 HB3 0.02 -0.07 -0.03 -0.04 2.03 1.90 2x0sA1 MET 380 HG2 0.03 -0.10 -0.07 -0.04 2.63 2.44 2x0sA1 MET 380 HG3 0.04 0.23 0.02 -0.04 2.56 2.81 2x0sA1 MET 380 HE3 0.04 0.01 -0.12 -0.04 2.10 1.99 2x0sA1 VAL 381 H 0.08 0.46 -0.41 -0.55 8.24 7.82 2x0sA1 VAL 381 HA -0.02 0.28 0.60 -0.75 4.13 4.23 2x0sA1 VAL 381 HB 0.18 0.22 0.25 -0.04 2.12 2.72 2x0sA1 VAL 381 HG13 -0.05 -0.04 -0.15 -0.04 0.97 0.69 2x0sA1 VAL 381 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2x0sA1 ASN 382 H 0.08 0.58 0.09 -0.55 8.53 8.74 2x0sA1 ASN 382 HA 0.04 -0.02 0.34 -0.75 4.76 4.36 2x0sA1 ASN 382 HB2 0.05 0.14 0.27 -0.04 2.88 3.29 2x0sA1 ASN 382 HB3 0.04 -0.08 0.03 -0.04 2.79 2.73 2x0sA1 ASN 382 HD21 0.07 -0.05 -0.02 -0.04 7.03 7.00 2x0sA1 ASN 382 HD22 0.05 -0.05 -0.01 -0.04 7.74 7.70 2x0sA1 GLU 383 H 0.02 0.82 0.02 -0.55 8.60 8.92 2x0sA1 GLU 383 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 2x0sA1 GLU 383 HB2 0.01 -0.04 -0.03 -0.04 2.09 1.98 2x0sA1 GLU 383 HB3 0.00 -0.04 0.05 -0.04 1.99 1.95 2x0sA1 GLU 383 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.19 2x0sA1 GLU 383 HG3 0.02 0.58 -0.19 -0.04 2.34 2.70 2x0sA1 GLY 384 H -0.00 0.43 -0.80 -0.55 8.43 7.51 2x0sA1 GLY 384 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2x0sA1 GLY 384 HA3 -0.02 0.03 0.63 -0.51 4.01 4.14 2x0sA1 LEU 385 H -0.01 0.32 -0.01 -0.55 8.37 8.13 2x0sA1 LEU 385 HA -0.01 0.09 0.44 -0.75 4.35 4.11 2x0sA1 LEU 385 HB2 0.00 -0.09 0.01 -0.04 1.64 1.51 2x0sA1 LEU 385 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 2x0sA1 LEU 385 HG -0.00 0.05 -0.00 -0.04 1.64 1.64 2x0sA1 LEU 385 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 2x0sA1 LEU 385 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 2x0sA1 ILE 386 H -0.02 0.44 -0.00 -0.55 8.25 8.12 2x0sA1 ILE 386 HA -0.04 0.14 0.70 -0.75 4.18 4.23 2x0sA1 ILE 386 HB -0.03 -0.10 -0.04 -0.04 1.89 1.68 2x0sA1 ILE 386 HG12 0.01 -0.08 -0.34 -0.04 1.49 1.04 2x0sA1 ILE 386 HG13 -0.01 -0.01 -0.40 -0.04 1.21 0.74 2x0sA1 ILE 386 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 2x0sA1 ILE 386 HD13 0.03 0.04 -0.15 -0.04 0.88 0.75 2x0sA1 SER 387 H -0.07 0.09 0.10 -0.55 8.46 8.04 2x0sA1 SER 387 HA -0.14 0.21 0.56 -0.75 4.49 4.37 2x0sA1 SER 387 HB2 -0.14 -0.15 0.10 -0.04 3.95 3.72 2x0sA1 SER 387 HB3 -0.10 0.14 0.10 -0.04 3.93 4.02 2x0sA1 ARG 388 H -0.32 0.19 0.15 -0.55 8.46 7.93 2x0sA1 ARG 388 HA -0.58 0.13 0.46 -0.75 4.34 3.60 2x0sA1 ARG 388 HB2 -0.60 0.01 0.06 -0.04 1.90 1.33 2x0sA1 ARG 388 HB3 -1.56 0.04 0.04 -0.04 1.80 0.28 2x0sA1 ARG 388 HG2 -0.73 0.02 0.07 -0.04 1.67 0.99 2x0sA1 ARG 388 HG3 -0.53 0.01 0.10 -0.04 1.67 1.20 2x0sA1 ARG 388 HD2 -0.99 0.03 0.01 -0.04 3.22 2.23 2x0sA1 ARG 388 HD3 -3.09 0.00 0.01 -0.04 3.22 0.10 2x0sA1 GLU 389 H -0.21 0.07 -0.10 -0.55 8.60 7.81 2x0sA1 GLU 389 HA -0.10 0.13 0.34 -0.75 4.29 3.90 2x0sA1 GLU 389 HB2 -0.11 0.02 0.08 -0.04 2.09 2.03 2x0sA1 GLU 389 HB3 -0.10 -0.09 0.04 -0.04 1.99 1.80 2x0sA1 GLU 389 HG2 -0.08 0.02 -0.17 -0.04 2.34 2.07 2x0sA1 GLU 389 HG3 -0.08 0.06 -0.01 -0.04 2.34 2.27 2x0sA1 GLU 390 H -0.09 -0.02 -0.28 -0.55 8.60 7.66 2x0sA1 GLU 390 HA -0.05 0.05 0.25 -0.75 4.29 3.79 2x0sA1 GLU 390 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 2x0sA1 GLU 390 HB3 -0.05 0.00 0.05 -0.04 1.99 1.95 2x0sA1 GLU 390 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 2x0sA1 GLU 390 HG3 -0.01 0.06 -0.32 -0.04 2.34 2.03 2x0sA1 ALA 391 H -0.05 0.50 -0.42 -0.55 8.40 7.88 2x0sA1 ALA 391 HA 0.06 -0.00 0.27 -0.75 4.34 3.92 2x0sA1 ALA 391 HB3 0.14 0.05 0.03 -0.04 1.41 1.59 2x0sA1 VAL 392 H 0.07 0.56 -0.09 -0.55 8.24 8.23 2x0sA1 VAL 392 HA 0.14 -0.05 0.24 -0.75 4.13 3.71 2x0sA1 VAL 392 HB -0.02 0.16 0.07 -0.04 2.12 2.28 2x0sA1 VAL 392 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 2x0sA1 VAL 392 HG23 0.18 0.05 -0.04 -0.04 0.95 1.10 2x0sA1 LEU 393 H -0.07 0.36 -0.41 -0.55 8.37 7.71 2x0sA1 LEU 393 HA -0.45 0.01 0.32 -0.75 4.35 3.47 2x0sA1 LEU 393 HB2 -0.07 0.18 0.06 -0.04 1.64 1.76 2x0sA1 LEU 393 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.48 2x0sA1 LEU 393 HG -0.32 -0.02 -0.04 -0.04 1.64 1.21 2x0sA1 LEU 393 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 2x0sA1 LEU 393 HD23 -0.27 -0.01 0.02 -0.04 0.89 0.59 2x0sA1 ARG 394 H 0.06 0.83 -0.37 -0.55 8.46 8.42 2x0sA1 ARG 394 HA 0.07 0.06 0.65 -0.75 4.34 4.37 2x0sA1 ARG 394 HB2 0.07 0.15 0.11 -0.04 1.90 2.18 2x0sA1 ARG 394 HB3 0.06 -0.13 0.16 -0.04 1.80 1.85 2x0sA1 ARG 394 HG2 0.04 -0.06 -0.07 -0.04 1.67 1.53 2x0sA1 ARG 394 HG3 0.03 0.18 -0.08 -0.04 1.67 1.76 2x0sA1 ARG 394 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.15 2x0sA1 ARG 394 HD3 0.04 -0.09 -0.01 -0.04 3.22 3.12 2x0sA1 ILE 395 H 0.20 0.47 -0.49 -0.55 8.25 7.89 2x0sA1 ILE 395 HA 0.08 0.05 0.81 -0.75 4.18 4.37 2x0sA1 ILE 395 HB 0.19 0.26 0.10 -0.04 1.89 2.39 2x0sA1 ILE 395 HG12 0.11 0.11 -0.37 -0.04 1.49 1.29 2x0sA1 ILE 395 HG13 0.14 0.10 -0.29 -0.04 1.21 1.12 2x0sA1 ILE 395 HG23 0.14 -0.05 -0.25 -0.04 0.93 0.73 2x0sA1 ILE 395 HD13 0.15 -0.03 -0.11 -0.04 0.88 0.85 2x0sA1 ASP 396 H 0.02 0.12 0.04 -0.55 8.40 8.04 2x0sA1 ASP 396 HA -0.14 0.30 0.70 -0.75 4.63 4.74 2x0sA1 ASP 396 HB2 0.01 0.14 0.01 -0.04 2.71 2.83 2x0sA1 ASP 396 HB3 0.00 -0.07 0.11 -0.04 2.70 2.71 2x0sA1 PRO 397 HA -0.11 0.11 0.46 -0.51 4.44 4.40 2x0sA1 PRO 397 HB2 -0.41 -0.03 0.05 -0.04 2.28 1.84 2x0sA1 PRO 397 HB3 -0.19 0.17 0.19 -0.04 2.02 2.15 2x0sA1 PRO 397 HG2 -0.50 0.02 0.09 -0.04 2.03 1.61 2x0sA1 PRO 397 HG3 -0.49 0.15 0.01 -0.04 2.03 1.66 2x0sA1 PRO 397 HD2 -0.47 0.01 0.24 -0.04 3.68 3.41 2x0sA1 PRO 397 HD3 -0.50 0.41 0.33 -0.04 3.65 3.85 2x0sA1 TYR 398 H -0.22 0.17 -0.13 -0.55 8.29 7.55 2x0sA1 TYR 398 HA -0.09 0.10 0.51 -0.75 4.56 4.33 2x0sA1 TYR 398 HB2 -0.06 0.01 0.07 -0.04 3.06 3.04 2x0sA1 TYR 398 HB3 -0.06 0.07 0.04 -0.04 2.98 2.99 2x0sA1 TYR 398 HD2 -0.04 0.06 0.01 -0.04 7.15 7.14 2x0sA1 TYR 398 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 2x0sA1 GLN 399 H -0.03 0.14 -0.41 -0.55 8.47 7.62 2x0sA1 GLN 399 HA -0.44 0.17 0.68 -0.75 4.36 4.01 2x0sA1 GLN 399 HB2 -0.03 0.13 0.04 -0.04 2.15 2.25 2x0sA1 GLN 399 HB3 0.03 -0.05 0.09 -0.04 2.02 2.05 2x0sA1 GLN 399 HG2 0.05 0.04 -0.09 -0.04 2.40 2.36 2x0sA1 GLN 399 HG3 0.04 -0.07 -0.01 -0.04 2.39 2.31 2x0sA1 GLN 399 HE21 0.05 0.09 0.00 -0.04 6.97 7.07 2x0sA1 GLN 399 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.65 2x0sA1 VAL 400 H -0.10 0.30 -0.32 -0.55 8.24 7.57 2x0sA1 VAL 400 HA -0.22 0.03 0.30 -0.75 4.13 3.48 2x0sA1 VAL 400 HB -0.06 0.12 0.11 -0.04 2.12 2.24 2x0sA1 VAL 400 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.61 2x0sA1 VAL 400 HG23 0.00 0.06 -0.04 -0.04 0.95 0.94 2x0sA1 ASP 401 H -0.16 0.21 -0.50 -0.55 8.40 7.40 2x0sA1 ASP 401 HA -0.06 0.08 0.50 -0.75 4.63 4.39 2x0sA1 ASP 401 HB2 -0.18 0.11 0.06 -0.04 2.71 2.66 2x0sA1 ASP 401 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.64 2x0sA1 HIS 402 H -0.38 0.37 -0.21 -0.55 8.41 7.65 2x0sA1 HIS 402 HA -0.79 0.09 0.38 -0.75 4.63 3.57 2x0sA1 HIS 402 HB2 -0.27 0.07 0.13 -0.04 3.26 3.16 2x0sA1 HIS 402 HB3 -0.39 -0.03 0.18 -0.04 3.20 2.91 2x0sA1 HIS 402 HD2 -0.07 -0.09 0.03 -0.04 6.97 6.79 2x0sA1 HIS 402 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 2x0sA1 LEU 403 H -0.21 0.41 -0.66 -0.55 8.37 7.35 2x0sA1 LEU 403 HA -0.24 0.05 0.67 -0.75 4.35 4.08 2x0sA1 LEU 403 HB2 -0.32 0.31 0.10 -0.04 1.64 1.69 2x0sA1 LEU 403 HB3 -0.22 -0.05 0.07 -0.04 1.64 1.41 2x0sA1 LEU 403 HG -0.35 -0.08 0.04 -0.04 1.64 1.22 2x0sA1 LEU 403 HD13 -0.41 0.00 -0.15 -0.04 0.93 0.33 2x0sA1 LEU 403 HD23 -0.79 -0.00 -0.01 -0.04 0.89 0.04 2x0sA1 MET 404 H -0.03 0.66 -0.23 -0.55 8.47 8.32 2x0sA1 MET 404 HA 0.07 0.06 0.61 -0.75 4.52 4.50 2x0sA1 MET 404 HB2 0.10 0.17 0.17 -0.04 2.15 2.55 2x0sA1 MET 404 HB3 0.06 -0.13 0.21 -0.04 2.03 2.13 2x0sA1 MET 404 HG2 -0.00 0.07 0.15 -0.04 2.63 2.81 2x0sA1 MET 404 HG3 0.06 -0.05 0.11 -0.04 2.56 2.63 2x0sA1 MET 404 HE3 0.12 0.01 -0.04 -0.04 2.10 2.15 2x0sA1 HIS 405 H 0.14 0.17 -0.64 -0.55 8.41 7.53 2x0sA1 HIS 405 HA 0.01 0.15 0.81 -0.75 4.63 4.85 2x0sA1 HIS 405 HB2 0.08 0.02 0.14 -0.04 3.26 3.46 2x0sA1 HIS 405 HB3 0.02 0.04 0.12 -0.04 3.20 3.33 2x0sA1 HIS 405 HD2 0.04 -0.09 -0.50 -0.04 6.97 6.38 2x0sA1 HIS 405 HE1 0.01 0.09 0.05 -0.04 7.75 7.85 2x0sA1 PRO 406 HA 0.03 0.21 0.73 -0.51 4.44 4.90 2x0sA1 PRO 406 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 2x0sA1 PRO 406 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.89 2x0sA1 PRO 406 HG2 -0.06 0.01 0.10 -0.04 2.03 2.04 2x0sA1 PRO 406 HG3 -0.03 0.02 0.04 -0.04 2.03 2.01 2x0sA1 PRO 406 HD2 -0.08 0.13 0.32 -0.04 3.68 4.01 2x0sA1 PRO 406 HD3 -0.06 0.21 0.35 -0.04 3.65 4.11 2x0sA1 ASN 407 H 0.01 0.38 0.34 -0.55 8.53 8.72 2x0sA1 ASN 407 HA -0.01 0.07 0.54 -0.75 4.76 4.61 2x0sA1 ASN 407 HB2 -0.01 -0.11 0.15 -0.04 2.88 2.86 2x0sA1 ASN 407 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.80 2x0sA1 ASN 407 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2x0sA1 ASN 407 HD22 0.00 -0.05 0.01 -0.04 7.74 7.66 2x0sA1 LEU 408 H -0.02 0.03 0.09 -0.55 8.37 7.93 2x0sA1 LEU 408 HA -0.02 0.13 0.40 -0.75 4.35 4.11 2x0sA1 LEU 408 HB2 -0.02 -0.10 0.07 -0.04 1.64 1.56 2x0sA1 LEU 408 HB3 -0.02 0.13 0.02 -0.04 1.64 1.74 2x0sA1 LEU 408 HG -0.02 0.15 -0.01 -0.04 1.64 1.71 2x0sA1 LEU 408 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2x0sA1 LEU 408 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2x0sA1 GLU 409 H -0.02 0.27 0.21 -0.55 8.60 8.52 2x0sA1 GLU 409 HA -0.01 0.23 0.66 -0.75 4.29 4.42 2x0sA1 GLU 409 HB2 -0.01 0.12 -0.01 -0.04 2.09 2.15 2x0sA1 GLU 409 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 2x0sA1 GLU 409 HG2 -0.01 -0.09 0.08 -0.04 2.34 2.29 2x0sA1 GLU 409 HG3 -0.00 0.05 0.12 -0.04 2.34 2.47 2x0sA1 PRO 410 HA -0.01 0.07 0.45 -0.51 4.44 4.45 2x0sA1 PRO 410 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 2x0sA1 PRO 410 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 2x0sA1 PRO 410 HG2 -0.00 0.07 0.08 -0.04 2.03 2.13 2x0sA1 PRO 410 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 2x0sA1 PRO 410 HD2 -0.00 0.14 0.21 -0.04 3.68 3.99 2x0sA1 PRO 410 HD3 -0.00 0.18 0.05 -0.04 3.65 3.84 2x0sA1 GLY 411 H -0.01 0.06 -0.94 -0.55 8.43 7.00 2x0sA1 GLY 411 HA2 -0.00 -0.03 0.61 -0.51 4.01 4.08 2x0sA1 GLY 411 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 2x0sA1 ALA 412 H -0.01 0.05 -0.93 -0.55 8.40 6.97 2x0sA1 ALA 412 HA -0.00 0.22 0.80 -0.75 4.34 4.60 2x0sA1 ALA 412 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2x0sA1 GLU 413 H -0.00 0.23 0.09 -0.55 8.60 8.37 2x0sA1 GLU 413 HA -0.00 0.15 0.40 -0.75 4.29 4.08 2x0sA1 GLU 413 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 2x0sA1 GLU 413 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 2x0sA1 GLU 413 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2x0sA1 GLU 413 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 2x0sA1 LYS 414 H -0.00 -0.02 0.11 -0.55 8.42 7.95 2x0sA1 LYS 414 HA 0.00 0.05 0.55 -0.75 4.32 4.16 2x0sA1 LYS 414 HB2 0.00 -0.05 0.18 -0.04 1.87 1.96 2x0sA1 LYS 414 HB3 0.00 0.17 0.11 -0.04 1.79 2.03 2x0sA1 LYS 414 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 2x0sA1 LYS 414 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 2x0sA1 LYS 414 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2x0sA1 LYS 414 HD3 0.00 -0.04 0.07 -0.04 1.68 1.66 2x0sA1 LYS 414 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2x0sA1 LYS 414 HE3 0.01 0.06 -0.00 -0.04 2.99 3.01 2x0sA1 ALA 415 H 0.00 0.35 -0.35 -0.55 8.40 7.86 2x0sA1 ALA 415 HA 0.01 0.08 0.04 -0.75 4.34 3.71 2x0sA1 ALA 415 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2x0sA1 ASN 416 H 0.00 0.05 -0.03 -0.55 8.53 8.01 2x0sA1 ASN 416 HA -0.00 0.36 0.47 -0.75 4.76 4.84 2x0sA1 ASN 416 HB2 -0.00 0.02 0.13 -0.04 2.88 2.99 2x0sA1 ASN 416 HB3 0.00 -0.14 0.24 -0.04 2.79 2.85 2x0sA1 ASN 416 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2x0sA1 ASN 416 HD22 -0.01 0.16 0.09 -0.04 7.74 7.94 2x0sA1 LYS 417 H 0.00 0.08 0.10 -0.55 8.42 8.05 2x0sA1 LYS 417 HA 0.01 0.01 0.22 -0.75 4.32 3.81 2x0sA1 LYS 417 HB2 0.01 -0.03 0.07 -0.04 1.87 1.89 2x0sA1 LYS 417 HB3 0.01 -0.06 -0.34 -0.04 1.79 1.35 2x0sA1 LYS 417 HG2 0.01 0.65 0.30 -0.04 1.46 2.37 2x0sA1 LYS 417 HG3 -0.00 -0.32 0.02 -0.04 1.46 1.12 2x0sA1 LYS 417 HD2 0.03 -0.11 -0.22 -0.04 1.69 1.35 2x0sA1 LYS 417 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 2x0sA1 LYS 417 HE2 0.02 -0.11 -0.43 -0.04 2.99 2.42 2x0sA1 LYS 417 HE3 0.02 0.34 -0.57 -0.04 2.99 2.73 2x0sA1 PRO 418 HA -0.00 0.46 0.73 -0.51 4.44 5.11 2x0sA1 PRO 418 HB2 -0.01 -0.04 0.22 -0.04 2.28 2.41 2x0sA1 PRO 418 HB3 -0.01 0.08 0.10 -0.04 2.02 2.14 2x0sA1 PRO 418 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 2x0sA1 PRO 418 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.99 2x0sA1 PRO 418 HD2 -0.00 -0.02 0.07 -0.04 3.68 3.69 2x0sA1 PRO 418 HD3 -0.00 0.12 -0.66 -0.04 3.65 3.07 2x0sA1 ILE 419 H 0.02 0.43 0.21 -0.55 8.25 8.36 2x0sA1 ILE 419 HA 0.04 0.11 0.64 -0.75 4.18 4.22 2x0sA1 ILE 419 HB 0.14 0.03 0.21 -0.04 1.89 2.23 2x0sA1 ILE 419 HG12 0.20 -0.09 -0.02 -0.04 1.49 1.54 2x0sA1 ILE 419 HG13 0.04 0.34 0.12 -0.04 1.21 1.67 2x0sA1 ILE 419 HG23 0.06 -0.02 0.01 -0.04 0.93 0.94 2x0sA1 ILE 419 HD13 0.06 0.01 -0.21 -0.04 0.88 0.71 2x0sA1 GLY 420 H 0.02 0.30 -0.62 -0.55 8.43 7.58 2x0sA1 GLY 420 HA2 0.03 -0.00 0.25 -0.51 4.01 3.78 2x0sA1 GLY 420 HA3 0.05 0.05 0.49 -0.51 4.01 4.09 2x0sA1 ARG 421 H 0.03 0.18 0.21 -0.55 8.46 8.33 2x0sA1 ARG 421 HA -0.00 0.21 0.87 -0.75 4.34 4.66 2x0sA1 ARG 421 HB2 -0.04 -0.02 -0.14 -0.04 1.90 1.66 2x0sA1 ARG 421 HB3 0.01 -0.07 0.09 -0.04 1.80 1.78 2x0sA1 ARG 421 HG2 -0.09 0.14 0.11 -0.04 1.67 1.79 2x0sA1 ARG 421 HG3 -0.09 0.01 0.12 -0.04 1.67 1.67 2x0sA1 ARG 421 HD2 -0.40 -0.09 0.08 -0.04 3.22 2.77 2x0sA1 ARG 421 HD3 -0.46 0.16 0.15 -0.04 3.22 3.04 2x0sA1 GLY 422 H 0.02 0.59 0.24 -0.55 8.43 8.74 2x0sA1 GLY 422 HA2 0.12 0.14 0.60 -0.51 4.01 4.36 2x0sA1 GLY 422 HA3 0.06 0.00 0.36 -0.51 4.01 3.92 2x0sA1 LEU 423 H 0.08 0.50 0.27 -0.55 8.37 8.67 2x0sA1 LEU 423 HA 0.13 0.22 0.89 -0.75 4.35 4.84 2x0sA1 LEU 423 HB2 0.08 -0.07 0.03 -0.04 1.64 1.64 2x0sA1 LEU 423 HB3 0.07 -0.04 -0.13 -0.04 1.64 1.50 2x0sA1 LEU 423 HG 0.19 0.00 -0.01 -0.04 1.64 1.79 2x0sA1 LEU 423 HD13 0.24 0.05 -0.14 -0.04 0.93 1.04 2x0sA1 LEU 423 HD23 0.09 0.01 -0.28 -0.04 0.89 0.67 2x0sA1 ALA 424 H 0.06 0.17 0.05 -0.55 8.40 8.13 2x0sA1 ALA 424 HA -0.00 0.16 0.57 -0.75 4.34 4.31 2x0sA1 ALA 424 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 2x0sA1 ALA 425 H 0.00 0.34 -0.53 -0.55 8.40 7.66 2x0sA1 ALA 425 HA -0.02 -0.06 0.05 -0.75 4.34 3.56 2x0sA1 ALA 425 HB3 -0.01 -0.03 -0.18 -0.04 1.41 1.14 2x0sA1 SER 426 H -0.04 0.46 -0.11 -0.55 8.46 8.22 2x0sA1 SER 426 HA -0.07 0.13 0.65 -0.75 4.49 4.44 2x0sA1 SER 426 HB2 -0.06 -0.04 -0.31 -0.04 3.95 3.50 2x0sA1 SER 426 HB3 -0.05 -0.01 -0.11 -0.04 3.93 3.72 2x0sA1 PRO 427 HA -0.12 -0.05 0.48 -0.51 4.44 4.24 2x0sA1 PRO 427 HB2 -0.47 0.08 -0.02 -0.04 2.28 1.82 2x0sA1 PRO 427 HB3 -0.33 0.00 0.10 -0.04 2.02 1.75 2x0sA1 PRO 427 HG2 -0.10 0.04 0.11 -0.04 2.03 2.04 2x0sA1 PRO 427 HG3 -0.18 0.07 0.12 -0.04 2.03 2.00 2x0sA1 PRO 427 HD2 -0.08 0.13 0.24 -0.04 3.68 3.93 2x0sA1 PRO 427 HD3 -0.11 0.11 0.08 -0.04 3.65 3.69 2x0sA1 GLY 428 H -0.08 -0.01 0.26 -0.55 8.43 8.05 2x0sA1 GLY 428 HA2 -0.00 0.12 0.36 -0.51 4.01 3.97 2x0sA1 GLY 428 HA3 0.01 0.28 0.91 -0.51 4.01 4.70 2x0sA1 ALA 429 H -0.01 0.59 0.33 -0.55 8.40 8.77 2x0sA1 ALA 429 HA -0.02 0.14 0.58 -0.75 4.34 4.28 2x0sA1 ALA 429 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.37 2x0sA1 ALA 430 H -0.02 0.28 0.14 -0.55 8.40 8.25 2x0sA1 ALA 430 HA -0.05 0.17 0.96 -0.75 4.34 4.67 2x0sA1 ALA 430 HB3 -0.04 0.03 -0.25 -0.04 1.41 1.11 2x0sA1 VAL 431 H -0.05 0.16 0.12 -0.55 8.24 7.92 2x0sA1 VAL 431 HA 0.02 0.37 0.95 -0.75 4.13 4.71 2x0sA1 VAL 431 HB -0.07 -0.01 -0.02 -0.04 2.12 1.98 2x0sA1 VAL 431 HG13 -0.16 -0.03 0.05 -0.04 0.97 0.78 2x0sA1 VAL 431 HG23 -0.13 0.02 -0.06 -0.04 0.95 0.74 2x0sA1 GLY 432 H 0.11 0.23 0.12 -0.55 8.43 8.34 2x0sA1 GLY 432 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2x0sA1 GLY 432 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 2x0sA1 GLN 433 H 0.01 0.27 0.25 -0.55 8.47 8.46 2x0sA1 GLN 433 HA -0.16 0.68 0.73 -0.75 4.36 4.86 2x0sA1 GLN 433 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 2x0sA1 GLN 433 HB3 -0.06 0.23 0.14 -0.04 2.02 2.28 2x0sA1 GLN 433 HG2 0.11 0.08 0.04 -0.04 2.40 2.59 2x0sA1 GLN 433 HG3 0.07 -0.15 0.01 -0.04 2.39 2.28 2x0sA1 GLN 433 HE21 0.13 -0.02 0.04 -0.04 6.97 7.08 2x0sA1 GLN 433 HE22 0.12 -0.03 0.03 -0.04 7.69 7.77 2x0sA1 VAL 434 H -0.41 0.09 0.09 -0.55 8.24 7.46 2x0sA1 VAL 434 HA -0.46 0.36 0.74 -0.75 4.13 4.02 2x0sA1 VAL 434 HB -0.57 0.06 -0.04 -0.04 2.12 1.53 2x0sA1 VAL 434 HG13 -1.42 0.03 -0.12 -0.04 0.97 -0.58 2x0sA1 VAL 434 HG23 -0.25 -0.06 -0.28 -0.04 0.95 0.32 2x0sA1 VAL 435 H -0.51 0.54 0.35 -0.55 8.24 8.08 2x0sA1 VAL 435 HA -0.20 0.09 0.67 -0.75 4.13 3.93 2x0sA1 VAL 435 HB -0.29 -0.24 0.00 -0.04 2.12 1.56 2x0sA1 VAL 435 HG13 -1.28 0.05 -0.31 -0.04 0.97 -0.61 2x0sA1 VAL 435 HG23 -0.31 0.03 -0.20 -0.04 0.95 0.42 2x0sA1 PHE 436 H 0.16 0.08 0.18 -0.55 8.34 8.21 2x0sA1 PHE 436 HA -0.04 0.38 0.88 -0.75 4.62 5.08 2x0sA1 PHE 436 HB2 -0.00 -0.06 0.09 -0.04 3.15 3.13 2x0sA1 PHE 436 HB3 0.01 0.07 0.20 -0.04 3.06 3.30 2x0sA1 PHE 436 HD2 -0.00 -0.03 -0.02 -0.04 7.28 7.19 2x0sA1 PHE 436 HE2 0.19 -0.00 -0.24 -0.04 7.38 7.28 2x0sA1 PHE 436 HZ 0.29 -0.00 -0.41 -0.04 7.32 7.15 2x0sA1 ASP 437 H 0.02 0.13 0.10 -0.55 8.40 8.10 2x0sA1 ASP 437 HA 0.04 0.20 0.34 -0.75 4.63 4.45 2x0sA1 ASP 437 HB2 0.05 -0.05 0.20 -0.04 2.71 2.87 2x0sA1 ASP 437 HB3 0.08 0.31 0.11 -0.04 2.70 3.15 2x0sA1 ALA 438 H 0.03 0.24 0.14 -0.55 8.40 8.26 2x0sA1 ALA 438 HA 0.01 0.10 0.25 -0.75 4.34 3.94 2x0sA1 ALA 438 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 2x0sA1 GLU 439 H 0.05 0.04 -0.35 -0.55 8.60 7.79 2x0sA1 GLU 439 HA 0.06 0.16 0.32 -0.75 4.29 4.07 2x0sA1 GLU 439 HB2 0.06 -0.03 -0.03 -0.04 2.09 2.06 2x0sA1 GLU 439 HB3 0.06 0.10 -0.02 -0.04 1.99 2.10 2x0sA1 GLU 439 HG2 0.04 0.09 -0.02 -0.04 2.34 2.41 2x0sA1 GLU 439 HG3 0.04 -0.05 -0.08 -0.04 2.34 2.21 2x0sA1 SER 440 H 0.07 0.01 -0.16 -0.55 8.46 7.82 2x0sA1 SER 440 HA 0.20 0.11 0.51 -0.75 4.49 4.56 2x0sA1 SER 440 HB2 -0.00 -0.07 0.21 -0.04 3.95 4.04 2x0sA1 SER 440 HB3 -0.13 0.08 0.06 -0.04 3.93 3.90 2x0sA1 ALA 441 H -0.02 0.32 -0.16 -0.55 8.40 8.00 2x0sA1 ALA 441 HA -0.03 0.02 0.22 -0.75 4.34 3.81 2x0sA1 ALA 441 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.27 2x0sA1 LYS 442 H 0.06 0.31 -0.26 -0.55 8.42 7.97 2x0sA1 LYS 442 HA 0.05 0.04 0.37 -0.75 4.32 4.03 2x0sA1 LYS 442 HB2 0.07 -0.00 0.12 -0.04 1.87 2.02 2x0sA1 LYS 442 HB3 0.05 0.00 -0.01 -0.04 1.79 1.79 2x0sA1 LYS 442 HG2 0.04 0.29 -0.06 -0.04 1.46 1.69 2x0sA1 LYS 442 HG3 0.04 -0.12 -0.14 -0.04 1.46 1.19 2x0sA1 LYS 442 HD2 0.03 0.11 -0.17 -0.04 1.69 1.62 2x0sA1 LYS 442 HD3 0.03 -0.24 -0.39 -0.04 1.68 1.04 2x0sA1 LYS 442 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.85 2x0sA1 LYS 442 HE3 0.03 0.08 0.02 -0.04 2.99 3.09 2x0sA1 GLU 443 H 0.20 0.23 -0.77 -0.55 8.60 7.71 2x0sA1 GLU 443 HA 0.09 0.19 0.70 -0.75 4.29 4.51 2x0sA1 GLU 443 HB2 0.16 0.07 0.05 -0.04 2.09 2.32 2x0sA1 GLU 443 HB3 0.37 -0.01 0.19 -0.04 1.99 2.49 2x0sA1 GLU 443 HG2 -0.04 -0.03 -0.18 -0.04 2.34 2.05 2x0sA1 GLU 443 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.30 2x0sA1 TRP 444 H 0.74 0.28 0.11 -0.55 7.97 8.55 2x0sA1 TRP 444 HA -0.00 -0.03 0.23 -0.75 4.62 4.06 2x0sA1 TRP 444 HB2 -0.01 0.02 -0.08 -0.04 3.23 3.12 2x0sA1 TRP 444 HB3 -0.01 -0.03 -0.04 -0.04 3.23 3.11 2x0sA1 TRP 444 HD1 0.01 0.26 0.17 -0.04 7.22 7.62 2x0sA1 TRP 444 HE1 0.03 -0.07 0.04 -0.04 10.20 10.16 2x0sA1 TRP 444 HE3 -0.00 -0.01 -0.05 -0.04 7.59 7.48 2x0sA1 TRP 444 HZ2 0.03 -0.06 0.04 -0.04 7.44 7.41 2x0sA1 TRP 444 HZ3 0.00 0.05 0.04 -0.04 7.13 7.18 2x0sA1 TRP 444 HH2 0.02 -0.01 0.05 -0.04 7.19 7.21 2x0sA1 SER 445 H 0.18 0.25 -0.51 -0.55 8.46 7.83 2x0sA1 SER 445 HA 0.07 0.10 0.74 -0.75 4.49 4.65 2x0sA1 SER 445 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.91 2x0sA1 SER 445 HB3 0.05 0.01 0.02 -0.04 3.93 3.97 2x0sA1 GLY 446 H 0.03 -0.10 0.13 -0.55 8.43 7.95 2x0sA1 GLY 446 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 2x0sA1 GLY 446 HA3 0.01 0.31 0.75 -0.51 4.01 4.58 2x0sA1 ARG 447 H 0.01 0.43 -0.09 -0.55 8.46 8.26 2x0sA1 ARG 447 HA -0.04 0.18 0.81 -0.75 4.34 4.53 2x0sA1 ARG 447 HB2 -0.13 0.04 0.04 -0.04 1.90 1.81 2x0sA1 ARG 447 HB3 -0.06 0.02 0.12 -0.04 1.80 1.83 2x0sA1 ARG 447 HG2 -0.08 -0.01 0.18 -0.04 1.67 1.72 2x0sA1 ARG 447 HG3 -0.11 0.01 0.09 -0.04 1.67 1.62 2x0sA1 ARG 447 HD2 -0.22 -0.01 0.03 -0.04 3.22 2.98 2x0sA1 ARG 447 HD3 -0.19 -0.02 0.03 -0.04 3.22 3.00 2x0sA1 GLY 448 H 0.01 -0.11 -0.12 -0.55 8.43 7.67 2x0sA1 GLY 448 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2x0sA1 GLY 448 HA3 0.00 0.14 0.62 -0.51 4.01 4.27 2x0sA1 LYS 449 H 0.06 0.10 -0.14 -0.55 8.42 7.88 2x0sA1 LYS 449 HA 0.08 0.05 0.54 -0.75 4.32 4.24 2x0sA1 LYS 449 HB2 0.24 0.14 0.10 -0.04 1.87 2.31 2x0sA1 LYS 449 HB3 0.26 0.00 -0.04 -0.04 1.79 1.97 2x0sA1 LYS 449 HG2 0.07 0.02 -0.09 -0.04 1.46 1.42 2x0sA1 LYS 449 HG3 0.02 -0.00 -0.08 -0.04 1.46 1.36 2x0sA1 LYS 449 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2x0sA1 LYS 449 HD3 0.31 0.01 0.00 -0.04 1.68 1.96 2x0sA1 LYS 449 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2x0sA1 LYS 449 HE3 -0.10 0.00 0.01 -0.04 2.99 2.87 2x0sA1 LYS 450 H 0.06 0.12 0.22 -0.55 8.42 8.26 2x0sA1 LYS 450 HA 0.03 0.17 0.83 -0.75 4.32 4.59 2x0sA1 LYS 450 HB2 0.01 -0.07 0.14 -0.04 1.87 1.91 2x0sA1 LYS 450 HB3 -0.01 0.10 0.05 -0.04 1.79 1.89 2x0sA1 LYS 450 HG2 -0.01 0.06 0.02 -0.04 1.46 1.50 2x0sA1 LYS 450 HG3 0.01 0.02 -0.05 -0.04 1.46 1.39 2x0sA1 LYS 450 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 2x0sA1 LYS 450 HD3 -0.04 0.05 0.04 -0.04 1.68 1.69 2x0sA1 LYS 450 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 2x0sA1 LYS 450 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2x0sA1 VAL 451 H -0.02 0.16 0.22 -0.55 8.24 8.04 2x0sA1 VAL 451 HA -0.11 0.41 0.75 -0.75 4.13 4.42 2x0sA1 VAL 451 HB -0.01 0.05 -0.07 -0.04 2.12 2.04 2x0sA1 VAL 451 HG13 -0.13 -0.04 -0.34 -0.04 0.97 0.42 2x0sA1 VAL 451 HG23 -0.16 0.01 -0.29 -0.04 0.95 0.47 2x0sA1 ILE 452 H -0.22 0.60 -0.06 -0.55 8.25 8.03 2x0sA1 ILE 452 HA -0.12 0.17 0.77 -0.75 4.18 4.24 2x0sA1 ILE 452 HB -0.26 0.05 -0.26 -0.04 1.89 1.39 2x0sA1 ILE 452 HG12 -0.07 0.04 -0.43 -0.04 1.49 0.99 2x0sA1 ILE 452 HG13 -0.05 0.04 -0.47 -0.04 1.21 0.69 2x0sA1 ILE 452 HG23 -0.14 -0.03 -0.52 -0.04 0.93 0.20 2x0sA1 ILE 452 HD13 -0.02 -0.01 -0.36 -0.04 0.88 0.45 2x0sA1 MET 453 H -0.13 0.70 0.12 -0.55 8.47 8.61 2x0sA1 MET 453 HA -0.25 0.20 0.93 -0.75 4.52 4.65 2x0sA1 MET 453 HB2 -0.11 -0.02 -0.11 -0.04 2.15 1.86 2x0sA1 MET 453 HB3 -0.09 0.14 0.09 -0.04 2.03 2.13 2x0sA1 MET 453 HG2 -0.09 -0.06 -0.51 -0.04 2.63 1.93 2x0sA1 MET 453 HG3 -0.11 -0.02 -0.24 -0.04 2.56 2.15 2x0sA1 MET 453 HE3 -0.04 -0.06 -0.43 -0.04 2.10 1.54 2x0sA1 VAL 454 H -0.35 0.46 0.22 -0.55 8.24 8.02 2x0sA1 VAL 454 HA -0.19 0.41 0.96 -0.75 4.13 4.56 2x0sA1 VAL 454 HB -0.33 -0.01 -0.13 -0.04 2.12 1.61 2x0sA1 VAL 454 HG13 -0.30 0.03 -0.22 -0.04 0.97 0.43 2x0sA1 VAL 454 HG23 -0.86 -0.02 -0.05 -0.04 0.95 -0.02 2x0sA1 ARG 455 H -0.09 0.42 0.13 -0.55 8.46 8.38 2x0sA1 ARG 455 HA 0.01 0.19 0.73 -0.75 4.34 4.52 2x0sA1 ARG 455 HB2 -0.01 -0.06 -0.23 -0.04 1.90 1.56 2x0sA1 ARG 455 HB3 0.01 0.10 -0.14 -0.04 1.80 1.73 2x0sA1 ARG 455 HG2 -0.03 -0.03 -0.48 -0.04 1.67 1.09 2x0sA1 ARG 455 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.43 2x0sA1 ARG 455 HD2 0.04 -0.08 0.22 -0.04 3.22 3.36 2x0sA1 ARG 455 HD3 0.04 0.27 -0.06 -0.04 3.22 3.42 2x0sA1 LEU 456 H 0.02 0.20 0.13 -0.55 8.37 8.18 2x0sA1 LEU 456 HA -0.01 0.05 0.52 -0.75 4.35 4.15 2x0sA1 LEU 456 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 2x0sA1 LEU 456 HB3 0.01 -0.05 0.23 -0.04 1.64 1.79 2x0sA1 LEU 456 HG -0.00 -0.01 -0.00 -0.04 1.64 1.59 2x0sA1 LEU 456 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 2x0sA1 LEU 456 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.74 2x0sA1 GLU 457 H 0.01 0.24 0.09 -0.55 8.60 8.39 2x0sA1 GLU 457 HA 0.02 0.16 0.69 -0.75 4.29 4.40 2x0sA1 GLU 457 HB2 0.02 0.02 0.14 -0.04 2.09 2.22 2x0sA1 GLU 457 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 2x0sA1 GLU 457 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 2x0sA1 GLU 457 HG3 -0.00 0.05 -0.17 -0.04 2.34 2.18 2x0sA1 THR 458 H 0.08 0.05 0.10 -0.55 8.28 7.96 2x0sA1 THR 458 HA 0.05 0.19 0.77 -0.75 4.39 4.64 2x0sA1 THR 458 HB 0.20 -0.03 0.09 -0.04 4.32 4.54 2x0sA1 THR 458 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 2x0sA1 SER 459 H 0.08 0.27 0.19 -0.55 8.46 8.46 2x0sA1 SER 459 HA -0.74 0.16 0.44 -0.75 4.49 3.59 2x0sA1 SER 459 HB2 -0.15 0.10 0.14 -0.04 3.95 3.99 2x0sA1 SER 459 HB3 -0.07 0.11 -0.55 -0.04 3.93 3.38 2x0sA1 PRO 460 HA 0.04 0.12 0.21 -0.51 4.44 4.30 2x0sA1 PRO 460 HB2 -0.00 0.09 0.10 -0.04 2.28 2.43 2x0sA1 PRO 460 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2x0sA1 PRO 460 HG2 -0.05 0.04 -0.03 -0.04 2.03 1.96 2x0sA1 PRO 460 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 2x0sA1 PRO 460 HD2 -0.17 0.11 0.16 -0.04 3.68 3.75 2x0sA1 PRO 460 HD3 -0.35 0.16 0.17 -0.04 3.65 3.60 2x0sA1 GLU 461 H -0.03 -0.02 -0.88 -0.55 8.60 7.13 2x0sA1 GLU 461 HA 0.02 0.25 0.93 -0.75 4.29 4.74 2x0sA1 GLU 461 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 2x0sA1 GLU 461 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 2x0sA1 GLU 461 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.06 2x0sA1 GLU 461 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 2x0sA1 ASP 462 H 0.03 0.66 0.13 -0.55 8.40 8.67 2x0sA1 ASP 462 HA 0.03 0.07 0.79 -0.75 4.63 4.77 2x0sA1 ASP 462 HB2 0.07 -0.10 0.23 -0.04 2.71 2.87 2x0sA1 ASP 462 HB3 0.04 0.04 0.17 -0.04 2.70 2.91 2x0sA1 LEU 463 H 0.04 0.12 -0.66 -0.55 8.37 7.33 2x0sA1 LEU 463 HA 0.07 0.13 0.06 -0.75 4.35 3.85 2x0sA1 LEU 463 HB2 0.07 -0.03 -0.14 -0.04 1.64 1.50 2x0sA1 LEU 463 HB3 0.04 0.05 -0.03 -0.04 1.64 1.66 2x0sA1 LEU 463 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 2x0sA1 LEU 463 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 2x0sA1 LEU 463 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 2x0sA1 ALA 464 H 0.03 0.11 -0.06 -0.55 8.40 7.94 2x0sA1 ALA 464 HA 0.02 0.16 0.37 -0.75 4.34 4.14 2x0sA1 ALA 464 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2x0sA1 GLY 465 H 0.02 -0.02 -0.36 -0.55 8.43 7.53 2x0sA1 GLY 465 HA2 0.02 0.16 0.30 -0.51 4.01 3.98 2x0sA1 GLY 465 HA3 0.01 -0.01 0.24 -0.51 4.01 3.75 2x0sA1 MET 466 H 0.02 0.07 -0.57 -0.55 8.47 7.43 2x0sA1 MET 466 HA -0.02 -0.00 0.34 -0.75 4.52 4.09 2x0sA1 MET 466 HB2 0.02 0.09 0.19 -0.04 2.15 2.41 2x0sA1 MET 466 HB3 -0.01 0.05 -0.13 -0.04 2.03 1.90 2x0sA1 MET 466 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.50 2x0sA1 MET 466 HG3 0.03 0.14 -0.01 -0.04 2.56 2.68 2x0sA1 MET 466 HE3 -0.04 -0.02 -0.15 -0.04 2.10 1.86 2x0sA1 ASP 467 H 0.01 0.30 -0.19 -0.55 8.40 7.98 2x0sA1 ASP 467 HA -0.01 0.21 0.53 -0.75 4.63 4.61 2x0sA1 ASP 467 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 2x0sA1 ASP 467 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 2x0sA1 ALA 468 H -0.00 0.06 -0.81 -0.55 8.40 7.10 2x0sA1 ALA 468 HA 0.00 0.10 0.67 -0.75 4.34 4.36 2x0sA1 ALA 468 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2x0sA1 ALA 469 H -0.02 0.39 -0.02 -0.55 8.40 8.20 2x0sA1 ALA 469 HA -0.04 -0.10 0.37 -0.75 4.34 3.82 2x0sA1 ALA 469 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 2x0sA1 CYS 470 H -0.05 0.20 0.35 -0.55 8.50 8.45 2x0sA1 CYS 470 HA -0.05 0.14 0.54 -0.75 4.58 4.45 2x0sA1 CYS 470 HB2 -0.04 -0.04 0.09 -0.04 2.97 2.94 2x0sA1 CYS 470 HB3 -0.05 -0.03 0.03 -0.04 2.97 2.87 2x0sA1 GLY 471 H -0.07 0.22 -0.07 -0.55 8.43 7.97 2x0sA1 GLY 471 HA2 -0.05 0.34 0.56 -0.51 4.01 4.35 2x0sA1 GLY 471 HA3 -0.05 -0.07 0.11 -0.51 4.01 3.49 2x0sA1 ILE 472 H -0.05 0.48 0.16 -0.55 8.25 8.30 2x0sA1 ILE 472 HA -0.08 0.20 0.90 -0.75 4.18 4.45 2x0sA1 ILE 472 HB -0.05 0.03 -0.04 -0.04 1.89 1.79 2x0sA1 ILE 472 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.27 2x0sA1 ILE 472 HG13 -0.05 0.12 -0.45 -0.04 1.21 0.78 2x0sA1 ILE 472 HG23 -0.05 -0.04 -0.18 -0.04 0.93 0.61 2x0sA1 ILE 472 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.66 2x0sA1 LEU 473 H -0.09 0.59 0.20 -0.55 8.37 8.53 2x0sA1 LEU 473 HA -0.05 0.37 0.90 -0.75 4.35 4.81 2x0sA1 LEU 473 HB2 -0.06 -0.04 -0.27 -0.04 1.64 1.22 2x0sA1 LEU 473 HB3 -0.13 -0.07 0.02 -0.04 1.64 1.42 2x0sA1 LEU 473 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 2x0sA1 LEU 473 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 2x0sA1 LEU 473 HD23 -0.05 0.05 -0.15 -0.04 0.89 0.70 2x0sA1 THR 474 H -0.04 0.35 0.29 -0.55 8.28 8.33 2x0sA1 THR 474 HA -0.07 0.34 1.25 -0.75 4.39 5.16 2x0sA1 THR 474 HB -0.01 0.23 0.27 -0.04 4.32 4.77 2x0sA1 THR 474 HG23 -0.02 -0.05 -0.13 -0.04 1.22 0.98 2x0sA1 ALA 475 H -0.03 0.50 0.45 -0.55 8.40 8.77 2x0sA1 ALA 475 HA -0.04 0.30 0.53 -0.75 4.34 4.38 2x0sA1 ALA 475 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.47 2x0sA1 ARG 476 H -0.00 0.49 0.27 -0.55 8.46 8.66 2x0sA1 ARG 476 HA 0.01 0.17 0.82 -0.75 4.34 4.58 2x0sA1 ARG 476 HB2 0.00 0.01 -0.00 -0.04 1.90 1.87 2x0sA1 ARG 476 HB3 0.00 0.06 -0.22 -0.04 1.80 1.59 2x0sA1 ARG 476 HG2 -0.00 -0.01 -0.14 -0.04 1.67 1.47 2x0sA1 ARG 476 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.53 2x0sA1 ARG 476 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2x0sA1 ARG 476 HD3 -0.01 0.09 -0.03 -0.04 3.22 3.23 2x0sA1 GLY 477 H 0.02 0.23 0.14 -0.55 8.43 8.28 2x0sA1 GLY 477 HA2 0.02 0.13 0.39 -0.51 4.01 4.03 2x0sA1 GLY 477 HA3 0.03 0.08 0.95 -0.51 4.01 4.56 2x0sA1 GLY 478 H 0.02 0.23 0.15 -0.55 8.43 8.28 2x0sA1 GLY 478 HA2 0.03 0.25 0.59 -0.51 4.01 4.37 2x0sA1 GLY 478 HA3 0.02 0.04 0.42 -0.51 4.01 3.98 2x0sA1 MET 479 H 0.08 0.21 0.12 -0.55 8.47 8.33 2x0sA1 MET 479 HA 0.06 0.14 0.46 -0.75 4.52 4.43 2x0sA1 MET 479 HB2 0.14 0.01 0.07 -0.04 2.15 2.34 2x0sA1 MET 479 HB3 0.25 -0.00 -0.05 -0.04 2.03 2.19 2x0sA1 MET 479 HG2 0.10 -0.03 -0.04 -0.04 2.63 2.61 2x0sA1 MET 479 HG3 -0.03 0.06 -0.02 -0.04 2.56 2.53 2x0sA1 MET 479 HE3 0.11 -0.01 -0.05 -0.04 2.10 2.10 2x0sA1 THR 480 H 0.10 -0.03 -0.25 -0.55 8.28 7.54 2x0sA1 THR 480 HA 0.16 0.27 0.67 -0.75 4.39 4.73 2x0sA1 THR 480 HB 0.15 0.04 -0.09 -0.04 4.32 4.39 2x0sA1 THR 480 HG23 0.04 -0.03 -0.18 -0.04 1.22 1.02 2x0sA1 SER 481 H 0.05 0.15 -0.67 -0.55 8.46 7.45 2x0sA1 SER 481 HA 0.05 0.10 0.40 -0.75 4.49 4.29 2x0sA1 SER 481 HB2 0.03 -0.06 -0.08 -0.04 3.95 3.80 2x0sA1 SER 481 HB3 0.02 -0.02 -0.09 -0.04 3.93 3.80 2x0sA1 HIS 482 H 0.14 0.16 0.10 -0.55 8.41 8.26 2x0sA1 HIS 482 HA 0.02 0.13 0.37 -0.75 4.63 4.40 2x0sA1 HIS 482 HB2 0.01 0.07 0.06 -0.04 3.26 3.36 2x0sA1 HIS 482 HB3 0.01 -0.07 0.01 -0.04 3.20 3.11 2x0sA1 HIS 482 HD2 0.02 0.07 -0.08 -0.04 6.97 6.93 2x0sA1 HIS 482 HE1 0.01 0.06 -0.35 -0.04 7.75 7.42 2x0sA1 ALA 483 H 0.06 0.04 -0.17 -0.55 8.40 7.78 2x0sA1 ALA 483 HA -0.21 0.05 0.19 -0.75 4.34 3.62 2x0sA1 ALA 483 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.27 2x0sA1 ALA 484 H -0.03 -0.02 -0.60 -0.55 8.40 7.21 2x0sA1 ALA 484 HA -0.05 -0.00 0.15 -0.75 4.34 3.68 2x0sA1 ALA 484 HB3 -0.00 0.06 -0.12 -0.04 1.41 1.31 2x0sA1 VAL 485 H -0.03 0.50 -0.19 -0.55 8.24 7.97 2x0sA1 VAL 485 HA -0.04 0.03 0.29 -0.75 4.13 3.66 2x0sA1 VAL 485 HB -0.04 0.08 0.12 -0.04 2.12 2.24 2x0sA1 VAL 485 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 2x0sA1 VAL 485 HG23 0.06 0.00 -0.06 -0.04 0.95 0.91 2x0sA1 VAL 486 H -0.20 0.48 -0.18 -0.55 8.24 7.80 2x0sA1 VAL 486 HA -0.07 0.01 0.14 -0.75 4.13 3.46 2x0sA1 VAL 486 HB -0.30 0.03 -0.09 -0.04 2.12 1.72 2x0sA1 VAL 486 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 2x0sA1 VAL 486 HG23 -0.21 -0.01 -0.08 -0.04 0.95 0.61 2x0sA1 ALA 487 H -0.11 0.58 -0.35 -0.55 8.40 7.98 2x0sA1 ALA 487 HA -0.07 0.03 0.37 -0.75 4.34 3.91 2x0sA1 ALA 487 HB3 -0.07 0.11 -0.04 -0.04 1.41 1.37 2x0sA1 ARG 488 H -0.07 0.61 -0.09 -0.55 8.46 8.36 2x0sA1 ARG 488 HA -0.07 -0.03 0.57 -0.75 4.34 4.06 2x0sA1 ARG 488 HB2 -0.07 0.23 0.09 -0.04 1.90 2.11 2x0sA1 ARG 488 HB3 -0.06 -0.09 -0.07 -0.04 1.80 1.54 2x0sA1 ARG 488 HG2 -0.08 -0.11 0.13 -0.04 1.67 1.57 2x0sA1 ARG 488 HG3 -0.08 0.19 0.07 -0.04 1.67 1.80 2x0sA1 ARG 488 HD2 -0.12 0.02 -0.06 -0.04 3.22 3.02 2x0sA1 ARG 488 HD3 -0.14 -0.07 -0.13 -0.04 3.22 2.84 2x0sA1 GLY 489 H -0.05 0.30 -0.37 -0.55 8.43 7.77 2x0sA1 GLY 489 HA2 -0.01 0.01 0.44 -0.51 4.01 3.95 2x0sA1 GLY 489 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.71 2x0sA1 MET 490 H -0.07 0.20 -0.68 -0.55 8.47 7.38 2x0sA1 MET 490 HA -0.02 0.14 0.75 -0.75 4.52 4.63 2x0sA1 MET 490 HB2 -0.05 0.00 -0.04 -0.04 2.15 2.03 2x0sA1 MET 490 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 2x0sA1 MET 490 HG2 -0.01 -0.05 -0.30 -0.04 2.63 2.23 2x0sA1 MET 490 HG3 -0.04 0.37 -0.04 -0.04 2.56 2.81 2x0sA1 MET 490 HE3 -0.01 -0.05 -0.19 -0.04 2.10 1.81 2x0sA1 GLY 491 H -0.13 0.08 0.01 -0.55 8.43 7.85 2x0sA1 GLY 491 HA2 -0.12 -0.07 0.37 -0.51 4.01 3.68 2x0sA1 GLY 491 HA3 -0.39 -0.06 0.44 -0.51 4.01 3.49 2x0sA1 LYS 492 H -0.08 0.41 -0.23 -0.55 8.42 7.96 2x0sA1 LYS 492 HA 0.00 0.13 0.79 -0.75 4.32 4.48 2x0sA1 LYS 492 HB2 -0.04 -0.01 -0.07 -0.04 1.87 1.71 2x0sA1 LYS 492 HB3 -0.04 -0.13 -0.00 -0.04 1.79 1.57 2x0sA1 LYS 492 HG2 -0.04 0.03 -0.27 -0.04 1.46 1.14 2x0sA1 LYS 492 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.36 2x0sA1 LYS 492 HD2 -0.04 -0.14 -0.17 -0.04 1.69 1.30 2x0sA1 LYS 492 HD3 -0.04 0.51 -0.13 -0.04 1.68 1.98 2x0sA1 LYS 492 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2x0sA1 LYS 492 HE3 -0.02 -0.14 -0.08 -0.04 2.99 2.70 2x0sA1 CYS 493 H 0.01 0.16 0.07 -0.55 8.50 8.18 2x0sA1 CYS 493 HA -0.03 0.20 -0.14 -0.75 4.58 3.85 2x0sA1 CYS 493 HB2 -0.02 -0.14 -0.50 -0.04 2.97 2.27 2x0sA1 CYS 493 HB3 -0.01 0.05 -0.02 -0.04 2.97 2.95 2x0sA1 CYS 494 H -0.04 0.55 0.16 -0.55 8.50 8.63 2x0sA1 CYS 494 HA -0.04 0.21 0.86 -0.75 4.58 4.86 2x0sA1 CYS 494 HB2 -0.05 0.20 -0.26 -0.04 2.97 2.82 2x0sA1 CYS 494 HB3 -0.04 -0.07 -0.14 -0.04 2.97 2.67 2x0sA1 VAL 495 H -0.03 0.58 0.26 -0.55 8.24 8.50 2x0sA1 VAL 495 HA -0.00 0.37 0.87 -0.75 4.13 4.61 2x0sA1 VAL 495 HB -0.01 -0.03 0.11 -0.04 2.12 2.14 2x0sA1 VAL 495 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 2x0sA1 VAL 495 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.75 2x0sA1 SER 496 H 0.02 0.17 0.18 -0.55 8.46 8.28 2x0sA1 SER 496 HA -0.00 0.14 0.97 -0.75 4.49 4.84 2x0sA1 SER 496 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 2x0sA1 SER 496 HB3 -0.00 -0.03 -0.23 -0.04 3.93 3.63 2x0sA1 GLY 497 H 0.02 0.11 -0.31 -0.55 8.43 7.70 2x0sA1 GLY 497 HA2 0.03 -0.17 0.08 -0.51 4.01 3.44 2x0sA1 GLY 497 HA3 0.06 0.14 0.32 -0.51 4.01 4.02 2x0sA1 CYS 498 H 0.01 0.32 -0.44 -0.55 8.50 7.84 2x0sA1 CYS 498 HA 0.03 0.22 0.98 -0.75 4.58 5.05 2x0sA1 CYS 498 HB2 0.01 -0.01 -0.11 -0.04 2.97 2.82 2x0sA1 CYS 498 HB3 -0.02 0.05 0.13 -0.04 2.97 3.09 2x0sA1 GLY 499 H 0.00 0.26 0.20 -0.55 8.43 8.35 2x0sA1 GLY 499 HA2 0.01 0.21 0.45 -0.51 4.01 4.17 2x0sA1 GLY 499 HA3 0.01 -0.03 0.37 -0.51 4.01 3.84 2x0sA1 ASP 500 H 0.01 0.07 -0.25 -0.55 8.40 7.68 2x0sA1 ASP 500 HA 0.02 0.08 0.59 -0.75 4.63 4.57 2x0sA1 ASP 500 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 2x0sA1 ASP 500 HB3 0.04 -0.05 0.08 -0.04 2.70 2.72 2x0sA1 MET 501 H 0.02 0.20 -0.19 -0.55 8.47 7.96 2x0sA1 MET 501 HA 0.13 0.08 0.37 -0.75 4.52 4.34 2x0sA1 MET 501 HB2 -0.06 -0.03 -0.03 -0.04 2.15 1.99 2x0sA1 MET 501 HB3 -0.05 0.23 0.11 -0.04 2.03 2.29 2x0sA1 MET 501 HG2 -0.06 -0.08 -0.52 -0.04 2.63 1.93 2x0sA1 MET 501 HG3 -0.25 -0.03 -0.31 -0.04 2.56 1.93 2x0sA1 MET 501 HE3 -0.37 0.01 -0.20 -0.04 2.10 1.50 2x0sA1 VAL 502 H 0.16 0.36 0.26 -0.55 8.24 8.47 2x0sA1 VAL 502 HA 0.06 0.19 0.99 -0.75 4.13 4.62 2x0sA1 VAL 502 HB 0.05 0.00 0.07 -0.04 2.12 2.21 2x0sA1 VAL 502 HG13 0.05 0.08 0.01 -0.04 0.97 1.06 2x0sA1 VAL 502 HG23 0.08 0.01 0.14 -0.04 0.95 1.14 2x0sA1 ILE 503 H 0.08 0.20 0.14 -0.55 8.25 8.13 2x0sA1 ILE 503 HA 0.24 0.18 0.91 -0.75 4.18 4.77 2x0sA1 ILE 503 HB 0.09 -0.03 0.07 -0.04 1.89 1.98 2x0sA1 ILE 503 HG12 0.07 0.00 -0.36 -0.04 1.49 1.16 2x0sA1 ILE 503 HG13 0.04 0.05 -0.09 -0.04 1.21 1.18 2x0sA1 ILE 503 HG23 0.27 0.03 -0.00 -0.04 0.93 1.18 2x0sA1 ILE 503 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.63 2x0sA1 ARG 504 H 0.07 0.38 0.15 -0.55 8.46 8.51 2x0sA1 ARG 504 HA 0.03 0.20 0.94 -0.75 4.34 4.75 2x0sA1 ARG 504 HB2 -0.00 -0.14 0.10 -0.04 1.90 1.82 2x0sA1 ARG 504 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 2x0sA1 ARG 504 HG2 0.03 0.10 -0.12 -0.04 1.67 1.64 2x0sA1 ARG 504 HG3 0.04 -0.01 -0.46 -0.04 1.67 1.20 2x0sA1 ARG 504 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.07 2x0sA1 ARG 504 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2x0sA1 GLY 505 H -0.07 0.05 0.09 -0.55 8.43 7.95 2x0sA1 GLY 505 HA2 -0.08 0.24 0.84 -0.51 4.01 4.50 2x0sA1 GLY 505 HA3 -0.10 0.00 0.42 -0.51 4.01 3.82 2x0sA1 LYS 506 H -0.22 0.16 0.10 -0.55 8.42 7.91 2x0sA1 LYS 506 HA -1.51 0.16 0.72 -0.75 4.32 2.94 2x0sA1 LYS 506 HB2 -0.16 0.01 0.19 -0.04 1.87 1.88 2x0sA1 LYS 506 HB3 -0.20 -0.01 0.25 -0.04 1.79 1.79 2x0sA1 LYS 506 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.39 2x0sA1 LYS 506 HG3 -0.11 -0.00 0.04 -0.04 1.46 1.35 2x0sA1 LYS 506 HD2 0.07 -0.00 0.04 -0.04 1.69 1.76 2x0sA1 LYS 506 HD3 0.04 0.03 0.07 -0.04 1.68 1.78 2x0sA1 LYS 506 HE2 0.11 0.01 0.10 -0.04 2.99 3.17 2x0sA1 LYS 506 HE3 0.14 -0.13 0.10 -0.04 2.99 3.07 2x0sA1 SER 507 H -0.44 0.35 -0.81 -0.55 8.46 7.02 2x0sA1 SER 507 HA -0.01 0.38 0.82 -0.75 4.49 4.93 2x0sA1 SER 507 HB2 -0.05 0.08 0.14 -0.04 3.95 4.08 2x0sA1 SER 507 HB3 -0.09 -0.03 -0.13 -0.04 3.93 3.64 2x0sA1 PHE 508 H -0.09 0.38 0.29 -0.55 8.34 8.36 2x0sA1 PHE 508 HA 0.08 0.15 0.39 -0.75 4.62 4.49 2x0sA1 PHE 508 HB2 0.16 0.09 -0.15 -0.04 3.15 3.21 2x0sA1 PHE 508 HB3 0.33 0.11 0.04 -0.04 3.06 3.49 2x0sA1 PHE 508 HD2 0.35 0.01 -0.52 -0.04 7.28 7.08 2x0sA1 PHE 508 HE2 0.29 0.01 -0.21 -0.04 7.38 7.43 2x0sA1 PHE 508 HZ 0.29 0.04 -0.18 -0.04 7.32 7.43 2x0sA1 LYS 509 H 0.21 0.52 0.28 -0.55 8.42 8.88 2x0sA1 LYS 509 HA -0.14 0.22 1.01 -0.75 4.32 4.65 2x0sA1 LYS 509 HB2 -0.03 -0.08 -0.02 -0.04 1.87 1.70 2x0sA1 LYS 509 HB3 0.03 -0.02 0.18 -0.04 1.79 1.95 2x0sA1 LYS 509 HG2 -0.03 -0.08 -0.37 -0.04 1.46 0.94 2x0sA1 LYS 509 HG3 -0.12 0.16 -0.42 -0.04 1.46 1.04 2x0sA1 LYS 509 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 2x0sA1 LYS 509 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2x0sA1 LYS 509 HE2 -0.06 0.20 -0.16 -0.04 2.99 2.93 2x0sA1 LYS 509 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.84 2x0sA1 LEU 510 H -0.07 0.45 0.20 -0.55 8.37 8.41 2x0sA1 LEU 510 HA 0.17 0.04 0.82 -0.75 4.35 4.62 2x0sA1 LEU 510 HB2 0.50 -0.09 0.05 -0.04 1.64 2.06 2x0sA1 LEU 510 HB3 0.23 0.18 0.17 -0.04 1.64 2.18 2x0sA1 LEU 510 HG 0.22 -0.00 -0.02 -0.04 1.64 1.80 2x0sA1 LEU 510 HD13 0.09 0.03 0.03 -0.04 0.93 1.05 2x0sA1 LEU 510 HD23 0.29 -0.03 -0.15 -0.04 0.89 0.96 2x0sA1 ASN 511 H 0.05 0.21 0.04 -0.55 8.53 8.28 2x0sA1 ASN 511 HA 0.00 -0.07 0.27 -0.75 4.76 4.21 2x0sA1 ASN 511 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 2x0sA1 ASN 511 HB3 0.01 0.00 0.00 -0.04 2.79 2.76 2x0sA1 ASN 511 HD21 0.01 0.01 0.07 -0.04 7.03 7.08 2x0sA1 ASN 511 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2x0sA1 GLY 512 H -0.03 0.09 -0.08 -0.55 8.43 7.86 2x0sA1 GLY 512 HA2 -0.04 -0.05 0.38 -0.51 4.01 3.79 2x0sA1 GLY 512 HA3 -0.04 0.18 0.87 -0.51 4.01 4.51 2x0sA1 SER 513 H -0.11 0.60 -0.17 -0.55 8.46 8.23 2x0sA1 SER 513 HA -0.25 0.05 0.43 -0.75 4.49 3.97 2x0sA1 SER 513 HB2 -0.11 0.03 0.10 -0.04 3.95 3.93 2x0sA1 SER 513 HB3 -0.62 0.02 -0.03 -0.04 3.93 3.25 2x0sA1 VAL 514 H -0.45 0.16 0.21 -0.55 8.24 7.60 2x0sA1 VAL 514 HA -0.50 0.21 1.01 -0.75 4.13 4.10 2x0sA1 VAL 514 HB -0.21 -0.01 0.08 -0.04 2.12 1.93 2x0sA1 VAL 514 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.64 2x0sA1 VAL 514 HG23 -0.14 0.01 -0.13 -0.04 0.95 0.64 2x0sA1 PHE 515 H -0.34 0.30 0.29 -0.55 8.34 8.04 2x0sA1 PHE 515 HA -0.10 0.20 1.01 -0.75 4.62 4.98 2x0sA1 PHE 515 HB2 -0.76 0.03 -0.04 -0.04 3.15 2.34 2x0sA1 PHE 515 HB3 0.08 -0.09 -0.04 -0.04 3.06 2.98 2x0sA1 PHE 515 HD2 -0.38 -0.01 -0.05 -0.04 7.28 6.80 2x0sA1 PHE 515 HE2 -0.13 0.03 -0.06 -0.04 7.38 7.18 2x0sA1 PHE 515 HZ -0.14 0.02 -0.07 -0.04 7.32 7.08 2x0sA1 ARG 516 H 0.23 0.21 0.15 -0.55 8.46 8.50 2x0sA1 ARG 516 HA 0.22 0.12 0.56 -0.75 4.34 4.49 2x0sA1 ARG 516 HB2 0.06 0.02 0.06 -0.04 1.90 2.00 2x0sA1 ARG 516 HB3 0.03 0.15 0.19 -0.04 1.80 2.12 2x0sA1 ARG 516 HG2 0.04 -0.08 -0.32 -0.04 1.67 1.27 2x0sA1 ARG 516 HG3 0.07 0.00 0.05 -0.04 1.67 1.75 2x0sA1 ARG 516 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2x0sA1 ARG 516 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 2x0sA1 GLU 517 H 0.16 0.20 0.10 -0.55 8.60 8.51 2x0sA1 GLU 517 HA -0.16 -0.03 0.42 -0.75 4.29 3.76 2x0sA1 GLU 517 HB2 0.14 -0.02 0.03 -0.04 2.09 2.20 2x0sA1 GLU 517 HB3 0.02 0.01 0.30 -0.04 1.99 2.27 2x0sA1 GLU 517 HG2 -0.33 -0.05 0.13 -0.04 2.34 2.05 2x0sA1 GLU 517 HG3 -0.35 0.50 0.26 -0.04 2.34 2.71 2x0sA1 GLY 518 H 0.10 -0.04 -0.66 -0.55 8.43 7.27 2x0sA1 GLY 518 HA2 0.04 0.12 0.66 -0.51 4.01 4.32 2x0sA1 GLY 518 HA3 0.09 -0.00 0.38 -0.51 4.01 3.97 2x0sA1 ASP 519 H -0.04 0.17 0.12 -0.55 8.40 8.11 2x0sA1 ASP 519 HA 0.04 0.23 0.67 -0.75 4.63 4.82 2x0sA1 ASP 519 HB2 -0.42 -0.02 0.11 -0.04 2.71 2.34 2x0sA1 ASP 519 HB3 -0.42 0.02 -0.08 -0.04 2.70 2.18 2x0sA1 TYR 520 H 0.16 0.55 0.13 -0.55 8.29 8.58 2x0sA1 TYR 520 HA -0.09 0.17 0.75 -0.75 4.56 4.64 2x0sA1 TYR 520 HB2 -0.05 0.06 -0.16 -0.04 3.06 2.86 2x0sA1 TYR 520 HB3 -0.07 -0.00 -0.01 -0.04 2.98 2.85 2x0sA1 TYR 520 HD2 -0.10 -0.12 -0.67 -0.04 7.15 6.22 2x0sA1 TYR 520 HE2 0.19 -0.08 -0.25 -0.04 6.85 6.68 2x0sA1 ILE 521 H 0.06 0.28 -0.06 -0.55 8.25 7.97 2x0sA1 ILE 521 HA 0.06 0.42 0.30 -0.75 4.18 4.22 2x0sA1 ILE 521 HB 0.00 0.06 -0.05 -0.04 1.89 1.87 2x0sA1 ILE 521 HG12 0.05 -0.46 -0.13 -0.04 1.49 0.91 2x0sA1 ILE 521 HG13 0.01 -0.16 -0.07 -0.04 1.21 0.95 2x0sA1 ILE 521 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2x0sA1 ILE 521 HD13 -0.00 0.05 -0.17 -0.04 0.88 0.71 2x0sA1 THR 522 H 0.01 0.33 0.23 -0.55 8.28 8.30 2x0sA1 THR 522 HA 0.00 0.30 0.79 -0.75 4.39 4.73 2x0sA1 THR 522 HB -0.01 0.01 -0.08 -0.04 4.32 4.20 2x0sA1 THR 522 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.86 2x0sA1 ILE 523 H -0.01 0.20 0.12 -0.55 8.25 8.01 2x0sA1 ILE 523 HA -0.02 0.36 0.83 -0.75 4.18 4.59 2x0sA1 ILE 523 HB -0.02 0.16 -0.03 -0.04 1.89 1.97 2x0sA1 ILE 523 HG12 -0.03 -0.29 0.30 -0.04 1.49 1.43 2x0sA1 ILE 523 HG13 -0.02 0.10 0.18 -0.04 1.21 1.43 2x0sA1 ILE 523 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.86 2x0sA1 ILE 523 HD13 -0.02 0.05 0.03 -0.04 0.88 0.89 2x0sA1 ASP 524 H -0.04 0.49 0.35 -0.55 8.40 8.66 2x0sA1 ASP 524 HA -0.04 0.25 0.59 -0.75 4.63 4.67 2x0sA1 ASP 524 HB2 -0.08 0.06 0.08 -0.04 2.71 2.73 2x0sA1 ASP 524 HB3 -0.07 -0.23 0.38 -0.04 2.70 2.74 2x0sA1 GLY 525 H -0.03 0.01 -0.10 -0.55 8.43 7.76 2x0sA1 GLY 525 HA2 -0.02 0.14 0.64 -0.51 4.01 4.25 2x0sA1 GLY 525 HA3 -0.02 0.02 0.24 -0.51 4.01 3.73 2x0sA1 SER 526 H -0.02 -0.02 -0.42 -0.55 8.46 7.45 2x0sA1 SER 526 HA -0.01 0.22 0.15 -0.75 4.49 4.09 2x0sA1 SER 526 HB2 0.01 -0.07 -0.82 -0.04 3.95 3.03 2x0sA1 SER 526 HB3 -0.00 -0.01 -0.87 -0.04 3.93 3.00 2x0sA1 LYS 527 H -0.02 -0.03 -0.01 -0.55 8.42 7.81 2x0sA1 LYS 527 HA -0.01 0.25 1.07 -0.75 4.32 4.87 2x0sA1 LYS 527 HB2 -0.02 0.12 -0.00 -0.04 1.87 1.93 2x0sA1 LYS 527 HB3 -0.03 0.07 -0.10 -0.04 1.79 1.68 2x0sA1 LYS 527 HG2 -0.02 -0.07 -0.17 -0.04 1.46 1.16 2x0sA1 LYS 527 HG3 -0.02 -0.09 -0.02 -0.04 1.46 1.30 2x0sA1 LYS 527 HD2 -0.02 0.07 -0.11 -0.04 1.69 1.59 2x0sA1 LYS 527 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 2x0sA1 LYS 527 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.79 2x0sA1 LYS 527 HE3 -0.01 -0.04 -0.13 -0.04 2.99 2.77 2x0sA1 GLY 528 H 0.00 0.25 -0.04 -0.55 8.43 8.09 2x0sA1 GLY 528 HA2 -0.00 0.16 0.74 -0.51 4.01 4.41 2x0sA1 GLY 528 HA3 0.00 -0.02 0.21 -0.51 4.01 3.70 2x0sA1 LEU 529 H -0.04 0.56 0.32 -0.55 8.37 8.67 2x0sA1 LEU 529 HA -0.04 0.31 0.76 -0.75 4.35 4.63 2x0sA1 LEU 529 HB2 -0.00 -0.01 -0.07 -0.04 1.64 1.51 2x0sA1 LEU 529 HB3 -0.00 -0.12 -0.00 -0.04 1.64 1.48 2x0sA1 LEU 529 HG -0.01 -0.03 -0.95 -0.04 1.64 0.61 2x0sA1 LEU 529 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2x0sA1 LEU 529 HD23 -0.01 0.05 -0.38 -0.04 0.89 0.51 2x0sA1 ILE 530 H -0.01 0.18 -0.03 -0.55 8.25 7.85 2x0sA1 ILE 530 HA -0.16 0.14 0.85 -0.75 4.18 4.25 2x0sA1 ILE 530 HB -0.05 -0.04 0.14 -0.04 1.89 1.90 2x0sA1 ILE 530 HG12 -0.29 0.22 -0.65 -0.04 1.49 0.73 2x0sA1 ILE 530 HG13 -0.05 0.03 -0.21 -0.04 1.21 0.94 2x0sA1 ILE 530 HG23 -0.25 0.01 0.15 -0.04 0.93 0.79 2x0sA1 ILE 530 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.88 2x0sA1 TYR 531 H 0.12 0.15 -0.27 -0.55 8.29 7.73 2x0sA1 TYR 531 HA -0.00 0.10 0.10 -0.75 4.56 4.00 2x0sA1 TYR 531 HB2 -0.01 0.74 0.90 -0.04 3.06 4.65 2x0sA1 TYR 531 HB3 -0.00 -0.27 0.26 -0.04 2.98 2.92 2x0sA1 TYR 531 HD2 0.01 0.00 -0.17 -0.04 7.15 6.95 2x0sA1 TYR 531 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.76 2x0sA1 ALA 532 H 0.15 0.21 -0.00 -0.55 8.40 8.21 2x0sA1 ALA 532 HA 0.02 0.06 0.30 -0.75 4.34 3.96 2x0sA1 ALA 532 HB3 0.01 0.12 0.15 -0.04 1.41 1.64 2x0sA1 GLY 533 H -0.16 0.03 -0.36 -0.55 8.43 7.40 2x0sA1 GLY 533 HA2 -0.24 0.15 -0.06 -0.51 4.01 3.36 2x0sA1 GLY 533 HA3 -0.68 -0.01 0.20 -0.51 4.01 3.01 2x0sA1 LYS 534 H -0.08 0.31 -1.00 -0.55 8.42 7.09 2x0sA1 LYS 534 HA -0.08 0.12 0.85 -0.75 4.32 4.46 2x0sA1 LYS 534 HB2 -0.04 -0.09 0.00 -0.04 1.87 1.70 2x0sA1 LYS 534 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.87 2x0sA1 LYS 534 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.42 2x0sA1 LYS 534 HG3 -0.04 0.06 0.07 -0.04 1.46 1.52 2x0sA1 LYS 534 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 2x0sA1 LYS 534 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2x0sA1 LYS 534 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2x0sA1 LYS 534 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 2x0sA1 LEU 535 H -0.08 0.17 -0.23 -0.55 8.37 7.69 2x0sA1 LEU 535 HA -0.04 0.07 0.38 -0.75 4.35 4.01 2x0sA1 LEU 535 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.44 2x0sA1 LEU 535 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 2x0sA1 LEU 535 HG -0.09 0.01 -0.11 -0.04 1.64 1.41 2x0sA1 LEU 535 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 2x0sA1 LEU 535 HD23 -0.06 -0.01 -0.32 -0.04 0.89 0.46 2x0sA1 LYS 536 H -0.01 0.52 0.26 -0.55 8.42 8.63 2x0sA1 LYS 536 HA -0.01 0.04 0.41 -0.75 4.32 4.00 2x0sA1 LYS 536 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.90 2x0sA1 LYS 536 HB3 -0.01 0.01 -0.31 -0.04 1.79 1.44 2x0sA1 LYS 536 HG2 0.00 0.10 -0.17 -0.04 1.46 1.35 2x0sA1 LYS 536 HG3 0.01 0.02 -0.71 -0.04 1.46 0.74 2x0sA1 LYS 536 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 2x0sA1 LYS 536 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.57 2x0sA1 LYS 536 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2x0sA1 LYS 536 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2x0sA1 LEU 537 H 0.01 0.12 0.10 -0.55 8.37 8.05 2x0sA1 LEU 537 HA 0.02 0.15 0.54 -0.75 4.35 4.31 2x0sA1 LEU 537 HB2 0.05 -0.10 0.02 -0.04 1.64 1.57 2x0sA1 LEU 537 HB3 0.03 0.11 0.05 -0.04 1.64 1.79 2x0sA1 LEU 537 HG 0.01 -0.07 0.16 -0.04 1.64 1.71 2x0sA1 LEU 537 HD13 0.06 0.00 0.05 -0.04 0.93 0.99 2x0sA1 LEU 537 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 2x0sA1 ARG 538 H 0.05 0.35 0.04 -0.55 8.46 8.35 2x0sA1 ARG 538 HA 0.03 0.09 0.64 -0.75 4.34 4.34 2x0sA1 ARG 538 HB2 0.05 0.03 0.17 -0.04 1.90 2.10 2x0sA1 ARG 538 HB3 0.06 0.19 0.25 -0.04 1.80 2.26 2x0sA1 ARG 538 HG2 0.04 -0.13 0.02 -0.04 1.67 1.56 2x0sA1 ARG 538 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 2x0sA1 ARG 538 HD2 0.05 0.01 0.06 -0.04 3.22 3.30 2x0sA1 ARG 538 HD3 0.08 0.07 0.12 -0.04 3.22 3.45 2x0sA1 SER 539 H 0.05 0.52 -0.66 -0.55 8.46 7.82 2x0sA1 SER 539 HA 0.10 0.11 0.48 -0.75 4.49 4.43 2x0sA1 SER 539 HB2 0.10 0.00 0.00 -0.04 3.95 4.01 2x0sA1 SER 539 HB3 0.13 -0.05 0.01 -0.04 3.93 3.98 2x0sA1 PRO 540 HA -0.05 0.13 0.58 -0.51 4.44 4.59 2x0sA1 PRO 540 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.39 2x0sA1 PRO 540 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 2x0sA1 PRO 540 HG2 0.01 -0.01 -0.07 -0.04 2.03 1.92 2x0sA1 PRO 540 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2x0sA1 PRO 540 HD2 0.02 0.02 -0.01 -0.04 3.68 3.67 2x0sA1 PRO 540 HD3 0.01 0.09 0.11 -0.04 3.65 3.82 2x0sA1 ASP 541 H -0.01 0.78 -0.14 -0.55 8.40 8.49 2x0sA1 ASP 541 HA 0.03 0.07 -0.10 -0.75 4.63 3.87 2x0sA1 ASP 541 HB2 0.02 -0.05 0.08 -0.04 2.71 2.72 2x0sA1 ASP 541 HB3 0.06 0.17 0.16 -0.04 2.70 3.06 2x0sA1 LEU 542 H 0.04 0.22 0.15 -0.55 8.37 8.22 2x0sA1 LEU 542 HA 0.04 0.10 0.39 -0.75 4.35 4.13 2x0sA1 LEU 542 HB2 0.11 0.10 -0.03 -0.04 1.64 1.77 2x0sA1 LEU 542 HB3 0.11 -0.68 0.35 -0.04 1.64 1.37 2x0sA1 LEU 542 HG 0.06 0.05 0.12 -0.04 1.64 1.83 2x0sA1 LEU 542 HD13 0.02 0.03 0.12 -0.04 0.93 1.05 2x0sA1 LEU 542 HD23 0.05 0.02 0.04 -0.04 0.89 0.96 2x0sA1 LYS 543 H 0.01 0.41 -0.39 -0.55 8.42 7.90 2x0sA1 LYS 543 HA -0.01 0.11 0.33 -0.75 4.32 4.00 2x0sA1 LYS 543 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 2x0sA1 LYS 543 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 2x0sA1 LYS 543 HG2 0.02 -0.15 -0.54 -0.04 1.46 0.74 2x0sA1 LYS 543 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 2x0sA1 LYS 543 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2x0sA1 LYS 543 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2x0sA1 LYS 543 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 2x0sA1 LYS 543 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.87 2x0sA1 GLY 544 H -0.02 0.21 -0.01 -0.55 8.43 8.07 2x0sA1 GLY 544 HA2 -0.07 -0.03 0.33 -0.51 4.01 3.73 2x0sA1 GLY 544 HA3 -0.05 0.11 0.48 -0.51 4.01 4.04 2x0sA1 SER 545 H -0.01 0.76 -0.39 -0.55 8.46 8.28 2x0sA1 SER 545 HA -0.06 0.09 0.60 -0.75 4.49 4.37 2x0sA1 SER 545 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 2x0sA1 SER 545 HB3 0.05 -0.21 0.21 -0.04 3.93 3.94 2x0sA1 PHE 546 H 0.14 0.19 0.13 -0.55 8.34 8.25 2x0sA1 PHE 546 HA -0.09 0.07 0.31 -0.75 4.62 4.16 2x0sA1 PHE 546 HB2 -0.04 -0.00 0.08 -0.04 3.15 3.14 2x0sA1 PHE 546 HB3 -0.04 0.02 -0.05 -0.04 3.06 2.95 2x0sA1 PHE 546 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.15 2x0sA1 PHE 546 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 2x0sA1 PHE 546 HZ -0.00 0.03 -0.14 -0.04 7.32 7.16 2x0sA1 GLN 547 H -0.03 0.08 -0.57 -0.55 8.47 7.40 2x0sA1 GLN 547 HA -0.24 0.07 0.23 -0.75 4.36 3.67 2x0sA1 GLN 547 HB2 -0.12 0.07 -0.00 -0.04 2.15 2.05 2x0sA1 GLN 547 HB3 -0.11 0.08 0.03 -0.04 2.02 1.98 2x0sA1 GLN 547 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.29 2x0sA1 GLN 547 HG3 -0.03 -0.39 0.08 -0.04 2.39 2.01 2x0sA1 GLN 547 HE21 -0.06 0.02 -0.05 -0.04 6.97 6.85 2x0sA1 GLN 547 HE22 -0.01 0.10 -0.05 -0.04 7.69 7.69 2x0sA1 THR 548 H -0.29 0.60 -0.48 -0.55 8.28 7.56 2x0sA1 THR 548 HA -0.50 0.00 0.52 -0.75 4.39 3.65 2x0sA1 THR 548 HB -0.56 0.10 0.20 -0.04 4.32 4.02 2x0sA1 THR 548 HG23 -1.30 -0.03 -0.05 -0.04 1.22 -0.20 2x0sA1 ILE 549 H -0.52 0.29 -0.03 -0.55 8.25 7.44 2x0sA1 ILE 549 HA -0.39 -0.00 0.46 -0.75 4.18 3.50 2x0sA1 ILE 549 HB -0.46 0.16 0.15 -0.04 1.89 1.70 2x0sA1 ILE 549 HG12 0.05 0.01 -0.02 -0.04 1.49 1.49 2x0sA1 ILE 549 HG13 -0.05 -0.02 0.00 -0.04 1.21 1.10 2x0sA1 ILE 549 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 2x0sA1 ILE 549 HD13 -0.13 -0.01 -0.01 -0.04 0.88 0.69 2x0sA1 LEU 550 H -0.57 0.47 -0.33 -0.55 8.37 7.39 2x0sA1 LEU 550 HA -0.24 0.01 0.38 -0.75 4.35 3.74 2x0sA1 LEU 550 HB2 -0.33 0.08 0.08 -0.04 1.64 1.44 2x0sA1 LEU 550 HB3 -0.16 0.05 -0.06 -0.04 1.64 1.43 2x0sA1 LEU 550 HG -1.18 -0.02 -0.11 -0.04 1.64 0.29 2x0sA1 LEU 550 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2x0sA1 LEU 550 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2x0sA1 GLN 551 H -0.30 0.47 -0.12 -0.55 8.47 7.97 2x0sA1 GLN 551 HA -0.05 0.03 0.41 -0.75 4.36 4.00 2x0sA1 GLN 551 HB2 -0.36 0.15 0.30 -0.04 2.15 2.20 2x0sA1 GLN 551 HB3 0.01 -0.05 0.02 -0.04 2.02 1.95 2x0sA1 GLN 551 HG2 -0.17 0.22 0.12 -0.04 2.40 2.52 2x0sA1 GLN 551 HG3 -0.14 -0.08 0.04 -0.04 2.39 2.18 2x0sA1 GLN 551 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 2x0sA1 GLN 551 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.55 2x0sA1 TRP 552 H -0.23 0.55 -0.00 -0.55 7.97 7.74 2x0sA1 TRP 552 HA -0.04 -0.03 0.41 -0.75 4.62 4.21 2x0sA1 TRP 552 HB2 -0.06 0.15 0.14 -0.04 3.23 3.42 2x0sA1 TRP 552 HB3 -0.04 -0.07 -0.03 -0.04 3.23 3.05 2x0sA1 TRP 552 HD1 -0.03 -0.04 -0.05 -0.04 7.22 7.05 2x0sA1 TRP 552 HE1 -0.02 -0.03 -0.00 -0.04 10.20 10.11 2x0sA1 TRP 552 HE3 -0.03 0.04 -0.02 -0.04 7.59 7.54 2x0sA1 TRP 552 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2x0sA1 TRP 552 HZ3 -0.01 0.01 -0.09 -0.04 7.13 7.01 2x0sA1 TRP 552 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 2x0sA1 CYS 553 H 0.08 0.76 -0.15 -0.55 8.50 8.65 2x0sA1 CYS 553 HA 0.07 -0.08 0.37 -0.75 4.58 4.19 2x0sA1 CYS 553 HB2 -0.02 0.10 0.13 -0.04 2.97 3.14 2x0sA1 CYS 553 HB3 0.03 0.03 -0.10 -0.04 2.97 2.89 2x0sA1 GLN 554 H 0.02 0.77 -0.14 -0.55 8.47 8.57 2x0sA1 GLN 554 HA 0.02 -0.05 0.42 -0.75 4.36 4.01 2x0sA1 GLN 554 HB2 0.02 0.15 0.23 -0.04 2.15 2.51 2x0sA1 GLN 554 HB3 0.02 -0.09 0.11 -0.04 2.02 2.02 2x0sA1 GLN 554 HG2 0.00 -0.09 0.06 -0.04 2.40 2.33 2x0sA1 GLN 554 HG3 -0.02 0.26 -0.00 -0.04 2.39 2.59 2x0sA1 GLN 554 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2x0sA1 GLN 554 HE22 -0.03 -0.04 -0.12 -0.04 7.69 7.46 2x0sA1 GLU 555 H 0.08 0.48 -0.31 -0.55 8.60 8.31 2x0sA1 GLU 555 HA 0.03 0.08 0.53 -0.75 4.29 4.18 2x0sA1 GLU 555 HB2 0.08 0.07 0.12 -0.04 2.09 2.32 2x0sA1 GLU 555 HB3 0.02 -0.10 0.09 -0.04 1.99 1.96 2x0sA1 GLU 555 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 2x0sA1 GLU 555 HG3 0.10 0.16 -0.08 -0.04 2.34 2.48 2x0sA1 MET 556 H 0.04 0.35 -0.06 -0.55 8.47 8.24 2x0sA1 MET 556 HA 0.00 0.17 0.93 -0.75 4.52 4.87 2x0sA1 MET 556 HB2 -0.02 -0.00 -0.01 -0.04 2.15 2.08 2x0sA1 MET 556 HB3 -0.02 -0.07 0.04 -0.04 2.03 1.94 2x0sA1 MET 556 HG2 0.03 0.02 -0.14 -0.04 2.63 2.50 2x0sA1 MET 556 HG3 0.03 0.01 -0.08 -0.04 2.56 2.47 2x0sA1 MET 556 HE3 -0.10 -0.03 -0.10 -0.04 2.10 1.83 2x0sA1 LYS 557 H 0.02 0.43 0.15 -0.55 8.42 8.47 2x0sA1 LYS 557 HA 0.01 -0.19 0.44 -0.75 4.32 3.82 2x0sA1 LYS 557 HB2 0.03 0.32 0.22 -0.04 1.87 2.39 2x0sA1 LYS 557 HB3 0.03 0.10 -0.09 -0.04 1.79 1.79 2x0sA1 LYS 557 HG2 0.04 0.12 -0.06 -0.04 1.46 1.52 2x0sA1 LYS 557 HG3 0.03 -0.27 0.12 -0.04 1.46 1.30 2x0sA1 LYS 557 HD2 0.04 -0.11 -0.01 -0.04 1.69 1.57 2x0sA1 LYS 557 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 2x0sA1 LYS 557 HE2 0.03 -0.06 0.05 -0.04 2.99 2.97 2x0sA1 LYS 557 HE3 0.03 0.12 0.00 -0.04 2.99 3.10 2x0sA1 ARG 558 H 0.06 -0.07 0.11 -0.55 8.46 8.00 2x0sA1 ARG 558 HA 0.06 0.25 0.88 -0.75 4.34 4.79 2x0sA1 ARG 558 HB2 0.20 0.01 0.08 -0.04 1.90 2.15 2x0sA1 ARG 558 HB3 0.28 -0.11 0.12 -0.04 1.80 2.04 2x0sA1 ARG 558 HG2 0.05 0.03 -0.11 -0.04 1.67 1.59 2x0sA1 ARG 558 HG3 0.05 -0.01 0.02 -0.04 1.67 1.70 2x0sA1 ARG 558 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2x0sA1 ARG 558 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2x0sA1 LEU 559 H 0.15 -0.08 0.07 -0.55 8.37 7.96 2x0sA1 LEU 559 HA 0.09 0.29 0.40 -0.75 4.35 4.37 2x0sA1 LEU 559 HB2 0.09 -0.13 -0.01 -0.04 1.64 1.56 2x0sA1 LEU 559 HB3 0.09 0.02 -0.17 -0.04 1.64 1.54 2x0sA1 LEU 559 HG 0.23 -0.02 -0.02 -0.04 1.64 1.79 2x0sA1 LEU 559 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.85 2x0sA1 LEU 559 HD23 0.04 0.04 -0.41 -0.04 0.89 0.52 2x0sA1 GLY 560 H 0.12 0.47 0.44 -0.55 8.43 8.92 2x0sA1 GLY 560 HA2 0.05 0.19 0.67 -0.51 4.01 4.41 2x0sA1 GLY 560 HA3 0.08 -0.00 0.33 -0.51 4.01 3.91 2x0sA1 VAL 561 H 0.04 0.28 0.14 -0.55 8.24 8.15 2x0sA1 VAL 561 HA 0.09 0.21 1.06 -0.75 4.13 4.73 2x0sA1 VAL 561 HB 0.03 0.06 0.16 -0.04 2.12 2.34 2x0sA1 VAL 561 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 2x0sA1 VAL 561 HG23 0.05 0.02 -0.24 -0.04 0.95 0.73 2x0sA1 ARG 562 H 0.11 0.93 0.33 -0.55 8.46 9.28 2x0sA1 ARG 562 HA -0.04 0.12 0.81 -0.75 4.34 4.48 2x0sA1 ARG 562 HB2 -0.02 -0.02 -0.18 -0.04 1.90 1.64 2x0sA1 ARG 562 HB3 -0.10 -0.19 -0.34 -0.04 1.80 1.12 2x0sA1 ARG 562 HG2 -0.23 0.04 -0.52 -0.04 1.67 0.92 2x0sA1 ARG 562 HG3 -0.20 0.00 -0.50 -0.04 1.67 0.93 2x0sA1 ARG 562 HD2 -0.98 0.06 -0.28 -0.04 3.22 1.98 2x0sA1 ARG 562 HD3 -1.79 -0.10 -0.34 -0.04 3.22 0.95 2x0sA1 THR 563 H -0.02 0.81 0.55 -0.55 8.28 9.07 2x0sA1 THR 563 HA 0.01 0.20 1.34 -0.75 4.39 5.19 2x0sA1 THR 563 HB -0.03 0.04 -0.08 -0.04 4.32 4.22 2x0sA1 THR 563 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 2x0sA1 ASN 564 H 0.02 0.65 0.05 -0.55 8.53 8.71 2x0sA1 ASN 564 HA 0.05 0.13 0.85 -0.75 4.76 5.03 2x0sA1 ASN 564 HB2 0.04 -0.02 -0.12 -0.04 2.88 2.73 2x0sA1 ASN 564 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 2x0sA1 ASN 564 HD21 0.09 -0.30 0.04 -0.04 7.03 6.83 2x0sA1 ASN 564 HD22 0.07 0.05 -0.05 -0.04 7.74 7.77 2x0sA1 ALA 565 H 0.03 0.54 0.16 -0.55 8.40 8.57 2x0sA1 ALA 565 HA -0.00 -0.04 0.66 -0.75 4.34 4.21 2x0sA1 ALA 565 HB3 -0.01 0.03 -0.27 -0.04 1.41 1.11 2x0sA1 ASP 566 H -0.04 0.04 0.17 -0.55 8.40 8.02 2x0sA1 ASP 566 HA 0.00 0.31 0.95 -0.75 4.63 5.14 2x0sA1 ASP 566 HB2 -0.29 0.06 0.07 -0.04 2.71 2.50 2x0sA1 ASP 566 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 2x0sA1 THR 567 H -0.07 -0.01 0.13 -0.55 8.28 7.78 2x0sA1 THR 567 HA -0.09 0.36 0.91 -0.75 4.39 4.81 2x0sA1 THR 567 HB -0.04 -0.18 0.14 -0.04 4.32 4.21 2x0sA1 THR 567 HG23 -0.03 -0.09 0.10 -0.04 1.22 1.16 2x0sA1 PRO 568 HA 0.00 0.12 0.56 -0.51 4.44 4.61 2x0sA1 PRO 568 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.22 2x0sA1 PRO 568 HB3 0.01 0.33 0.21 -0.04 2.02 2.53 2x0sA1 PRO 568 HG2 0.00 0.03 -0.03 -0.04 2.03 1.99 2x0sA1 PRO 568 HG3 0.01 0.08 -0.48 -0.04 2.03 1.60 2x0sA1 PRO 568 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 2x0sA1 PRO 568 HD3 -0.01 0.29 0.13 -0.04 3.65 4.02 2x0sA1 ALA 569 H -0.01 0.14 -0.19 -0.55 8.40 7.80 2x0sA1 ALA 569 HA 0.01 0.17 0.49 -0.75 4.34 4.25 2x0sA1 ALA 569 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2x0sA1 ASP 570 H -0.01 0.13 -0.47 -0.55 8.40 7.50 2x0sA1 ASP 570 HA -0.01 0.13 0.53 -0.75 4.63 4.52 2x0sA1 ASP 570 HB2 -0.02 -0.14 0.20 -0.04 2.71 2.71 2x0sA1 ASP 570 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 2x0sA1 ALA 571 H -0.01 0.27 -0.11 -0.55 8.40 8.00 2x0sA1 ALA 571 HA -0.01 0.05 0.47 -0.75 4.34 4.10 2x0sA1 ALA 571 HB3 0.00 0.04 0.06 -0.04 1.41 1.48 2x0sA1 ALA 572 H 0.00 0.58 -0.03 -0.55 8.40 8.40 2x0sA1 ALA 572 HA 0.01 0.11 0.28 -0.75 4.34 3.99 2x0sA1 ALA 572 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2x0sA1 LYS 573 H 0.01 0.22 -0.36 -0.55 8.42 7.73 2x0sA1 LYS 573 HA 0.05 0.09 0.45 -0.75 4.32 4.16 2x0sA1 LYS 573 HB2 0.02 0.16 0.16 -0.04 1.87 2.17 2x0sA1 LYS 573 HB3 -0.05 -0.05 0.10 -0.04 1.79 1.74 2x0sA1 LYS 573 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 2x0sA1 LYS 573 HG3 0.09 0.01 -0.17 -0.04 1.46 1.35 2x0sA1 LYS 573 HD2 0.06 0.05 0.03 -0.04 1.69 1.80 2x0sA1 LYS 573 HD3 0.07 -0.01 0.02 -0.04 1.68 1.72 2x0sA1 LYS 573 HE2 0.24 -0.04 -0.01 -0.04 2.99 3.13 2x0sA1 LYS 573 HE3 0.32 0.00 -0.04 -0.04 2.99 3.23 2x0sA1 ALA 574 H -0.02 0.31 -0.26 -0.55 8.40 7.88 2x0sA1 ALA 574 HA -0.05 0.05 0.32 -0.75 4.34 3.91 2x0sA1 ALA 574 HB3 -0.09 0.00 0.13 -0.04 1.41 1.41 2x0sA1 ARG 575 H 0.03 0.61 -0.09 -0.55 8.46 8.46 2x0sA1 ARG 575 HA 0.03 0.07 0.46 -0.75 4.34 4.15 2x0sA1 ARG 575 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.83 2x0sA1 ARG 575 HB3 0.01 -0.01 0.08 -0.04 1.80 1.85 2x0sA1 ARG 575 HG2 0.00 -0.02 -0.36 -0.04 1.67 1.26 2x0sA1 ARG 575 HG3 0.00 0.11 -0.00 -0.04 1.67 1.74 2x0sA1 ARG 575 HD2 -0.00 -0.03 -0.09 -0.04 3.22 3.06 2x0sA1 ARG 575 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2x0sA1 SER 576 H 0.05 0.49 -0.29 -0.55 8.46 8.16 2x0sA1 SER 576 HA -0.03 0.07 0.48 -0.75 4.49 4.26 2x0sA1 SER 576 HB2 -0.10 -0.08 0.17 -0.04 3.95 3.91 2x0sA1 SER 576 HB3 -0.04 0.08 0.15 -0.04 3.93 4.09 2x0sA1 PHE 577 H 0.32 0.42 -0.61 -0.55 8.34 7.91 2x0sA1 PHE 577 HA -0.01 0.13 0.63 -0.75 4.62 4.62 2x0sA1 PHE 577 HB2 -0.03 0.07 0.03 -0.04 3.15 3.17 2x0sA1 PHE 577 HB3 0.01 -0.08 0.12 -0.04 3.06 3.06 2x0sA1 PHE 577 HD2 -0.02 0.06 0.02 -0.04 7.28 7.30 2x0sA1 PHE 577 HE2 -0.08 -0.08 -0.15 -0.04 7.38 7.03 2x0sA1 PHE 577 HZ -0.06 -0.09 -0.07 -0.04 7.32 7.06 2x0sA1 GLY 578 H 0.07 0.63 0.13 -0.55 8.43 8.71 2x0sA1 GLY 578 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 2x0sA1 GLY 578 HA3 0.03 0.01 0.46 -0.51 4.01 4.00 2x0sA1 ALA 579 H 0.07 0.16 0.08 -0.55 8.40 8.16 2x0sA1 ALA 579 HA 0.02 0.15 0.54 -0.75 4.34 4.29 2x0sA1 ALA 579 HB3 0.00 -0.06 -0.16 -0.04 1.41 1.15 2x0sA1 GLU 580 H -0.02 0.56 0.39 -0.55 8.60 8.98 2x0sA1 GLU 580 HA -0.02 0.22 0.69 -0.75 4.29 4.43 2x0sA1 GLU 580 HB2 -0.05 -0.09 0.09 -0.04 2.09 2.01 2x0sA1 GLU 580 HB3 -0.02 0.02 0.11 -0.04 1.99 2.05 2x0sA1 GLU 580 HG2 0.00 0.22 0.01 -0.04 2.34 2.53 2x0sA1 GLU 580 HG3 -0.00 0.43 0.31 -0.04 2.34 3.03 2x0sA1 GLY 581 H -0.04 0.10 -0.13 -0.55 8.43 7.83 2x0sA1 GLY 581 HA2 -0.05 0.07 0.27 -0.51 4.01 3.80 2x0sA1 GLY 581 HA3 -0.10 0.25 0.72 -0.51 4.01 4.37 2x0sA1 VAL 582 H -0.06 0.59 0.34 -0.55 8.24 8.56 2x0sA1 VAL 582 HA -0.02 0.04 1.26 -0.75 4.13 4.65 2x0sA1 VAL 582 HB 0.02 -0.02 0.04 -0.04 2.12 2.11 2x0sA1 VAL 582 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 2x0sA1 VAL 582 HG23 0.01 -0.02 0.09 -0.04 0.95 0.98 2x0sA1 GLY 583 H 0.03 0.23 -0.01 -0.55 8.43 8.13 2x0sA1 GLY 583 HA2 0.03 0.20 0.58 -0.51 4.01 4.31 2x0sA1 GLY 583 HA3 0.23 0.01 0.10 -0.51 4.01 3.84 2x0sA1 LEU 584 H 0.06 0.28 -0.06 -0.55 8.37 8.11 2x0sA1 LEU 584 HA 0.10 0.16 0.46 -0.75 4.35 4.32 2x0sA1 LEU 584 HB2 0.11 0.05 -0.24 -0.04 1.64 1.52 2x0sA1 LEU 584 HB3 0.08 -0.10 0.07 -0.04 1.64 1.65 2x0sA1 LEU 584 HG 0.09 -0.07 -0.33 -0.04 1.64 1.29 2x0sA1 LEU 584 HD13 0.11 0.02 -0.13 -0.04 0.93 0.89 2x0sA1 LEU 584 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 2x0sA1 CYS 585 H 0.09 0.69 0.17 -0.55 8.50 8.90 2x0sA1 CYS 585 HA 0.07 0.10 0.71 -0.75 4.58 4.72 2x0sA1 CYS 585 HB2 0.08 0.12 0.04 -0.04 2.97 3.17 2x0sA1 CYS 585 HB3 0.11 0.08 0.07 -0.04 2.97 3.19 2x0sA1 ARG 586 H 0.10 0.13 -0.06 -0.55 8.46 8.07 2x0sA1 ARG 586 HA 0.14 0.19 0.65 -0.75 4.34 4.57 2x0sA1 ARG 586 HB2 0.14 -0.12 -0.03 -0.04 1.90 1.86 2x0sA1 ARG 586 HB3 0.11 0.05 0.03 -0.04 1.80 1.95 2x0sA1 ARG 586 HG2 0.09 0.02 -0.08 -0.04 1.67 1.66 2x0sA1 ARG 586 HG3 0.09 -0.00 0.07 -0.04 1.67 1.78 2x0sA1 ARG 586 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.23 2x0sA1 ARG 586 HD3 0.08 0.01 -0.02 -0.04 3.22 3.24 2x0sA1 THR 587 H 0.16 0.49 0.15 -0.55 8.28 8.53 2x0sA1 THR 587 HA 0.08 0.18 0.27 -0.75 4.39 4.16 2x0sA1 THR 587 HB 0.21 -0.06 -0.06 -0.04 4.32 4.37 2x0sA1 THR 587 HG23 0.05 0.02 -0.02 -0.04 1.22 1.22 2x0sA1 GLU 588 H 0.21 0.07 -0.28 -0.55 8.60 8.05 2x0sA1 GLU 588 HA 0.46 0.12 0.41 -0.75 4.29 4.52 2x0sA1 GLU 588 HB2 0.19 -0.03 0.05 -0.04 2.09 2.26 2x0sA1 GLU 588 HB3 0.21 0.07 -0.03 -0.04 1.99 2.20 2x0sA1 GLU 588 HG2 0.13 0.06 0.05 -0.04 2.34 2.54 2x0sA1 GLU 588 HG3 0.22 0.02 0.06 -0.04 2.34 2.60 2x0sA1 HIS 589 H 0.29 0.18 -0.19 -0.55 8.41 8.15 2x0sA1 HIS 589 HA 0.19 -0.02 0.21 -0.75 4.63 4.26 2x0sA1 HIS 589 HB2 0.05 -0.01 0.09 -0.04 3.26 3.36 2x0sA1 HIS 589 HB3 0.07 -0.02 0.09 -0.04 3.20 3.29 2x0sA1 HIS 589 HD2 -0.04 -0.03 -0.16 -0.04 6.97 6.69 2x0sA1 HIS 589 HE1 -0.11 0.07 -0.02 -0.04 7.75 7.65 2x0sA1 MET 590 H -0.50 0.23 -0.63 -0.55 8.47 7.02 2x0sA1 MET 590 HA -0.33 0.14 0.63 -0.75 4.52 4.20 2x0sA1 MET 590 HB2 -0.53 -0.01 0.16 -0.04 2.15 1.74 2x0sA1 MET 590 HB3 -0.55 0.03 0.06 -0.04 2.03 1.53 2x0sA1 MET 590 HG2 -0.92 -0.18 -0.09 -0.04 2.63 1.40 2x0sA1 MET 590 HG3 -0.47 0.17 -0.02 -0.04 2.56 2.19 2x0sA1 MET 590 HE3 -0.92 0.01 -0.08 -0.04 2.10 1.07 2x0sA1 PHE 591 H 0.15 -0.03 -0.55 -0.55 8.34 7.35 2x0sA1 PHE 591 HA 0.04 0.12 0.52 -0.75 4.62 4.55 2x0sA1 PHE 591 HB2 0.27 0.20 0.08 -0.04 3.15 3.65 2x0sA1 PHE 591 HB3 0.19 -0.07 -0.01 -0.04 3.06 3.14 2x0sA1 PHE 591 HD2 0.03 -0.02 0.03 -0.04 7.28 7.29 2x0sA1 PHE 591 HE2 0.02 -0.08 -0.05 -0.04 7.38 7.23 2x0sA1 PHE 591 HZ 0.04 -0.07 -0.05 -0.04 7.32 7.20 2x0sA1 PHE 592 H 0.30 0.00 -0.13 -0.55 8.34 7.96 2x0sA1 PHE 592 HA 0.14 0.19 0.65 -0.75 4.62 4.85 2x0sA1 PHE 592 HB2 0.08 0.02 -0.05 -0.04 3.15 3.16 2x0sA1 PHE 592 HB3 0.07 -0.04 0.19 -0.04 3.06 3.24 2x0sA1 PHE 592 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 2x0sA1 PHE 592 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.29 2x0sA1 PHE 592 HZ -0.04 0.01 -0.01 -0.04 7.32 7.24 2x0sA1 GLU 593 H -0.38 0.07 0.15 -0.55 8.60 7.89 2x0sA1 GLU 593 HA -0.63 -0.03 0.28 -0.75 4.29 3.15 2x0sA1 GLU 593 HB2 -0.25 0.02 0.05 -0.04 2.09 1.86 2x0sA1 GLU 593 HB3 -0.46 -0.02 0.17 -0.04 1.99 1.64 2x0sA1 GLU 593 HG2 -0.04 0.02 0.14 -0.04 2.34 2.41 2x0sA1 GLU 593 HG3 -0.08 0.02 0.07 -0.04 2.34 2.32 2x0sA1 GLY 594 H -0.20 0.09 0.17 -0.55 8.43 7.94 2x0sA1 GLY 594 HA2 -0.10 0.03 0.33 -0.51 4.01 3.77 2x0sA1 GLY 594 HA3 -0.09 0.14 0.72 -0.51 4.01 4.27 2x0sA1 SER 595 H -0.06 0.18 0.18 -0.55 8.46 8.20 2x0sA1 SER 595 HA -0.16 0.04 0.33 -0.75 4.49 3.94 2x0sA1 SER 595 HB2 0.03 0.01 0.14 -0.04 3.95 4.10 2x0sA1 SER 595 HB3 0.01 0.01 0.12 -0.04 3.93 4.04 2x0sA1 ARG 596 H -0.12 0.13 -0.42 -0.55 8.46 7.49 2x0sA1 ARG 596 HA -0.19 -0.02 0.22 -0.75 4.34 3.61 2x0sA1 ARG 596 HB2 0.01 0.04 -0.35 -0.04 1.90 1.57 2x0sA1 ARG 596 HB3 -0.04 -0.02 -0.12 -0.04 1.80 1.57 2x0sA1 ARG 596 HG2 -0.07 -0.18 -0.31 -0.04 1.67 1.06 2x0sA1 ARG 596 HG3 0.00 0.37 -0.64 -0.04 1.67 1.36 2x0sA1 ARG 596 HD2 -0.05 0.13 -0.19 -0.04 3.22 3.07 2x0sA1 ARG 596 HD3 -0.10 -0.16 -0.44 -0.04 3.22 2.48 2x0sA1 ILE 597 H -0.08 0.41 -0.23 -0.55 8.25 7.80 2x0sA1 ILE 597 HA 0.18 0.26 0.44 -0.75 4.18 4.30 2x0sA1 ILE 597 HB 0.26 -0.01 0.09 -0.04 1.89 2.19 2x0sA1 ILE 597 HG12 0.18 -0.07 -0.06 -0.04 1.49 1.49 2x0sA1 ILE 597 HG13 0.09 -0.02 -0.32 -0.04 1.21 0.91 2x0sA1 ILE 597 HG23 -0.05 0.11 0.04 -0.04 0.93 0.98 2x0sA1 ILE 597 HD13 0.28 0.01 0.07 -0.04 0.88 1.20 2x0sA1 ASN 598 H -0.34 0.29 -0.25 -0.55 8.53 7.69 2x0sA1 ASN 598 HA -0.04 0.02 0.43 -0.75 4.76 4.42 2x0sA1 ASN 598 HB2 -0.69 0.15 0.13 -0.04 2.88 2.42 2x0sA1 ASN 598 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 2x0sA1 ASN 598 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.86 2x0sA1 ASN 598 HD22 -0.13 0.04 0.05 -0.04 7.74 7.67 2x0sA1 PHE 599 H -0.60 0.44 -0.06 -0.55 8.34 7.56 2x0sA1 PHE 599 HA 0.02 0.05 0.31 -0.75 4.62 4.24 2x0sA1 PHE 599 HB2 0.04 0.07 0.04 -0.04 3.15 3.25 2x0sA1 PHE 599 HB3 0.02 -0.00 0.13 -0.04 3.06 3.17 2x0sA1 PHE 599 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.08 2x0sA1 PHE 599 HE2 0.00 -0.05 -0.07 -0.04 7.38 7.22 2x0sA1 PHE 599 HZ 0.00 -0.06 0.01 -0.04 7.32 7.23 2x0sA1 ILE 600 H 0.06 0.44 -0.12 -0.55 8.25 8.08 2x0sA1 ILE 600 HA 0.02 0.07 0.84 -0.75 4.18 4.36 2x0sA1 ILE 600 HB -0.05 -0.04 0.13 -0.04 1.89 1.89 2x0sA1 ILE 600 HG12 -0.13 0.12 -0.10 -0.04 1.49 1.34 2x0sA1 ILE 600 HG13 -0.24 -0.14 -0.32 -0.04 1.21 0.47 2x0sA1 ILE 600 HG23 0.14 0.15 0.12 -0.04 0.93 1.30 2x0sA1 ILE 600 HD13 -1.15 -0.02 -0.04 -0.04 0.88 -0.37 2x0sA1 ARG 601 H 0.03 0.51 -0.07 -0.55 8.46 8.39 2x0sA1 ARG 601 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 2x0sA1 ARG 601 HB2 0.04 0.18 0.30 -0.04 1.90 2.38 2x0sA1 ARG 601 HB3 0.04 -0.12 0.06 -0.04 1.80 1.74 2x0sA1 ARG 601 HG2 0.06 -0.04 0.13 -0.04 1.67 1.77 2x0sA1 ARG 601 HG3 0.09 0.08 0.17 -0.04 1.67 1.97 2x0sA1 ARG 601 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.09 2x0sA1 ARG 601 HD3 0.04 -0.16 0.02 -0.04 3.22 3.07 2x0sA1 GLU 602 H 0.08 0.11 -0.74 -0.55 8.60 7.50 2x0sA1 GLU 602 HA 0.04 0.05 0.48 -0.75 4.29 4.11 2x0sA1 GLU 602 HB2 0.09 -0.00 0.02 -0.04 2.09 2.16 2x0sA1 GLU 602 HB3 0.12 0.14 0.14 -0.04 1.99 2.35 2x0sA1 GLU 602 HG2 0.03 -0.01 -0.32 -0.04 2.34 2.00 2x0sA1 GLU 602 HG3 0.03 -0.07 -0.07 -0.04 2.34 2.19 2x0sA1 MET 603 H 0.01 0.34 -0.08 -0.55 8.47 8.18 2x0sA1 MET 603 HA -0.03 -0.06 0.44 -0.75 4.52 4.12 2x0sA1 MET 603 HB2 -0.01 0.15 0.18 -0.04 2.15 2.43 2x0sA1 MET 603 HB3 -0.10 0.03 0.22 -0.04 2.03 2.14 2x0sA1 MET 603 HG2 -0.10 -0.06 -0.04 -0.04 2.63 2.39 2x0sA1 MET 603 HG3 -0.04 -0.00 -0.08 -0.04 2.56 2.39 2x0sA1 MET 603 HE3 -0.06 -0.02 -0.09 -0.04 2.10 1.89 2x0sA1 ILE 604 H -0.11 0.47 -0.05 -0.55 8.25 8.00 2x0sA1 ILE 604 HA -0.22 -0.03 0.23 -0.75 4.18 3.41 2x0sA1 ILE 604 HB -0.13 -0.09 0.04 -0.04 1.89 1.66 2x0sA1 ILE 604 HG12 -0.03 0.14 -0.13 -0.04 1.49 1.43 2x0sA1 ILE 604 HG13 -0.03 -0.00 -0.42 -0.04 1.21 0.72 2x0sA1 ILE 604 HG23 -0.17 0.08 -0.02 -0.04 0.93 0.77 2x0sA1 ILE 604 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 2x0sA1 LEU 605 H -0.03 0.19 -0.79 -0.55 8.37 7.19 2x0sA1 LEU 605 HA -0.00 0.05 0.52 -0.75 4.35 4.16 2x0sA1 LEU 605 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 2x0sA1 LEU 605 HB3 0.01 0.19 0.11 -0.04 1.64 1.92 2x0sA1 LEU 605 HG 0.01 0.11 -0.37 -0.04 1.64 1.35 2x0sA1 LEU 605 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.76 2x0sA1 LEU 605 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2x0sA1 ALA 606 H -0.02 0.50 0.08 -0.55 8.40 8.42 2x0sA1 ALA 606 HA 0.01 -0.08 0.29 -0.75 4.34 3.81 2x0sA1 ALA 606 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.50 2x0sA1 ASP 607 H 0.01 0.08 0.17 -0.55 8.40 8.11 2x0sA1 ASP 607 HA 0.02 0.09 0.60 -0.75 4.63 4.59 2x0sA1 ASP 607 HB2 0.02 -0.05 0.20 -0.04 2.71 2.84 2x0sA1 ASP 607 HB3 0.02 0.09 0.22 -0.04 2.70 2.98 2x0sA1 SER 608 H 0.02 0.71 0.12 -0.55 8.46 8.77 2x0sA1 SER 608 HA 0.03 0.01 0.46 -0.75 4.49 4.24 2x0sA1 SER 608 HB2 0.02 0.29 0.23 -0.04 3.95 4.44 2x0sA1 SER 608 HB3 0.01 -0.04 -0.33 -0.04 3.93 3.54 2x0sA1 ALA 609 H 0.04 0.20 0.18 -0.55 8.40 8.27 2x0sA1 ALA 609 HA 0.05 0.17 0.59 -0.75 4.34 4.40 2x0sA1 ALA 609 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2x0sA1 SER 610 H 0.02 0.12 0.02 -0.55 8.46 8.07 2x0sA1 SER 610 HA 0.02 0.10 0.50 -0.75 4.49 4.35 2x0sA1 SER 610 HB2 0.01 -0.01 0.01 -0.04 3.95 3.93 2x0sA1 SER 610 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 2x0sA1 GLY 611 H 0.01 -0.03 -0.83 -0.55 8.43 7.03 2x0sA1 GLY 611 HA2 0.01 0.09 0.42 -0.51 4.01 4.01 2x0sA1 GLY 611 HA3 0.01 0.10 0.21 -0.51 4.01 3.81 2x0sA1 ARG 612 H 0.00 0.58 0.13 -0.55 8.46 8.62 2x0sA1 ARG 612 HA -0.01 0.00 0.40 -0.75 4.34 3.98 2x0sA1 ARG 612 HB2 -0.01 0.04 0.12 -0.04 1.90 2.01 2x0sA1 ARG 612 HB3 -0.04 -0.07 -0.04 -0.04 1.80 1.61 2x0sA1 ARG 612 HG2 -0.07 0.14 0.18 -0.04 1.67 1.89 2x0sA1 ARG 612 HG3 -0.03 0.15 0.23 -0.04 1.67 1.98 2x0sA1 ARG 612 HD2 -0.04 -0.11 0.01 -0.04 3.22 3.04 2x0sA1 ARG 612 HD3 -0.18 -0.13 -0.08 -0.04 3.22 2.79 2x0sA1 LYS 613 H 0.01 0.43 -0.44 -0.55 8.42 7.86 2x0sA1 LYS 613 HA 0.02 -0.04 0.34 -0.75 4.32 3.89 2x0sA1 LYS 613 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 2x0sA1 LYS 613 HB3 0.01 0.23 0.02 -0.04 1.79 2.01 2x0sA1 LYS 613 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2x0sA1 LYS 613 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 2x0sA1 LYS 613 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 2x0sA1 LYS 613 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 2x0sA1 LYS 613 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 2x0sA1 LYS 613 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2x0sA1 ALA 614 H 0.00 0.74 -0.41 -0.55 8.40 8.19 2x0sA1 ALA 614 HA -0.00 0.05 0.71 -0.75 4.34 4.34 2x0sA1 ALA 614 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 2x0sA1 ALA 615 H 0.00 0.19 0.06 -0.55 8.40 8.11 2x0sA1 ALA 615 HA 0.01 0.03 0.48 -0.75 4.34 4.09 2x0sA1 ALA 615 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2x0sA1 LEU 616 H 0.02 0.18 -0.99 -0.55 8.37 7.02 2x0sA1 LEU 616 HA 0.06 0.10 0.73 -0.75 4.35 4.50 2x0sA1 LEU 616 HB2 0.03 0.21 0.12 -0.04 1.64 1.95 2x0sA1 LEU 616 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 2x0sA1 LEU 616 HG 0.02 0.03 -0.24 -0.04 1.64 1.42 2x0sA1 LEU 616 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.70 2x0sA1 LEU 616 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2x0sA1 ASP 617 H 0.01 0.47 0.15 -0.55 8.40 8.50 2x0sA1 ASP 617 HA 0.02 -0.04 0.35 -0.75 4.63 4.21 2x0sA1 ASP 617 HB2 -0.00 0.06 0.09 -0.04 2.71 2.81 2x0sA1 ASP 617 HB3 0.00 -0.02 0.17 -0.04 2.70 2.81 2x0sA1 LYS 618 H 0.00 0.20 -0.91 -0.55 8.42 7.15 2x0sA1 LYS 618 HA -0.06 0.03 0.55 -0.75 4.32 4.09 2x0sA1 LYS 618 HB2 -0.04 0.08 0.00 -0.04 1.87 1.87 2x0sA1 LYS 618 HB3 0.03 0.08 -0.00 -0.04 1.79 1.86 2x0sA1 LYS 618 HG2 -0.20 -0.05 -0.08 -0.04 1.46 1.09 2x0sA1 LYS 618 HG3 -0.28 -0.04 0.01 -0.04 1.46 1.11 2x0sA1 LYS 618 HD2 -0.11 0.03 0.06 -0.04 1.69 1.63 2x0sA1 LYS 618 HD3 -0.55 -0.04 -0.00 -0.04 1.68 1.04 2x0sA1 LYS 618 HE2 -0.14 -0.02 -0.02 -0.04 2.99 2.77 2x0sA1 LYS 618 HE3 -0.07 0.12 -0.01 -0.04 2.99 3.00 2x0sA1 LEU 619 H 0.06 0.48 0.05 -0.55 8.37 8.41 2x0sA1 LEU 619 HA 0.08 -0.01 0.33 -0.75 4.35 3.99 2x0sA1 LEU 619 HB2 0.12 0.13 0.19 -0.04 1.64 2.03 2x0sA1 LEU 619 HB3 0.05 -0.06 0.06 -0.04 1.64 1.65 2x0sA1 LEU 619 HG 0.25 -0.00 -0.02 -0.04 1.64 1.83 2x0sA1 LEU 619 HD13 0.23 0.03 0.01 -0.04 0.93 1.16 2x0sA1 LEU 619 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 2x0sA1 LEU 620 H 0.03 0.26 -0.36 -0.55 8.37 7.76 2x0sA1 LEU 620 HA 0.04 -0.03 0.39 -0.75 4.35 3.99 2x0sA1 LEU 620 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 2x0sA1 LEU 620 HB3 0.02 0.15 0.09 -0.04 1.64 1.86 2x0sA1 LEU 620 HG 0.01 0.07 -0.13 -0.04 1.64 1.55 2x0sA1 LEU 620 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.70 2x0sA1 LEU 620 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2x0sA1 PRO 621 HA 0.02 0.07 0.42 -0.51 4.44 4.44 2x0sA1 PRO 621 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2x0sA1 PRO 621 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2x0sA1 PRO 621 HG2 -0.00 0.09 0.07 -0.04 2.03 2.14 2x0sA1 PRO 621 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 2x0sA1 PRO 621 HD2 0.01 0.26 0.08 -0.04 3.68 3.99 2x0sA1 PRO 621 HD3 0.01 0.15 -0.05 -0.04 3.65 3.72 2x0sA1 ILE 622 H 0.02 0.28 -0.10 -0.55 8.25 7.89 2x0sA1 ILE 622 HA -0.00 0.06 0.47 -0.75 4.18 3.96 2x0sA1 ILE 622 HB 0.01 0.09 0.07 -0.04 1.89 2.02 2x0sA1 ILE 622 HG12 0.05 -0.02 0.03 -0.04 1.49 1.51 2x0sA1 ILE 622 HG13 0.06 0.09 0.03 -0.04 1.21 1.36 2x0sA1 ILE 622 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.69 2x0sA1 ILE 622 HD13 0.22 -0.02 -0.07 -0.04 0.88 0.97 2x0sA1 GLN 623 H -0.03 0.40 -0.26 -0.55 8.47 8.03 2x0sA1 GLN 623 HA -0.22 0.07 0.66 -0.75 4.36 4.11 2x0sA1 GLN 623 HB2 -0.00 0.12 0.17 -0.04 2.15 2.39 2x0sA1 GLN 623 HB3 -0.05 -0.04 -0.03 -0.04 2.02 1.86 2x0sA1 GLN 623 HG2 -0.34 -0.00 0.03 -0.04 2.40 2.05 2x0sA1 GLN 623 HG3 -0.19 0.08 0.06 -0.04 2.39 2.30 2x0sA1 GLN 623 HE21 -2.55 -0.16 -0.04 -0.04 6.97 4.17 2x0sA1 GLN 623 HE22 -1.04 0.32 0.17 -0.04 7.69 7.10 2x0sA1 ARG 624 H 0.07 0.66 0.23 -0.55 8.46 8.86 2x0sA1 ARG 624 HA 0.24 0.21 0.51 -0.75 4.34 4.55 2x0sA1 ARG 624 HB2 0.06 0.08 0.24 -0.04 1.90 2.24 2x0sA1 ARG 624 HB3 0.04 -0.05 0.18 -0.04 1.80 1.94 2x0sA1 ARG 624 HG2 0.05 -0.01 -0.14 -0.04 1.67 1.53 2x0sA1 ARG 624 HG3 0.05 -0.07 0.16 -0.04 1.67 1.78 2x0sA1 ARG 624 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.10 2x0sA1 ARG 624 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2x0sA1 ALA 625 H 0.02 0.39 -0.67 -0.55 8.40 7.59 2x0sA1 ALA 625 HA 0.03 0.01 0.52 -0.75 4.34 4.14 2x0sA1 ALA 625 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 2x0sA1 ASP 626 H -0.09 0.36 -0.02 -0.55 8.40 8.10 2x0sA1 ASP 626 HA -0.07 -0.01 0.55 -0.75 4.63 4.34 2x0sA1 ASP 626 HB2 -0.35 0.08 0.23 -0.04 2.71 2.62 2x0sA1 ASP 626 HB3 -0.27 -0.08 0.10 -0.04 2.70 2.40 2x0sA1 PHE 627 H 0.06 0.40 -0.75 -0.55 8.34 7.49 2x0sA1 PHE 627 HA 0.01 0.07 0.62 -0.75 4.62 4.57 2x0sA1 PHE 627 HB2 -0.01 0.21 0.08 -0.04 3.15 3.39 2x0sA1 PHE 627 HB3 -0.00 0.00 -0.05 -0.04 3.06 2.97 2x0sA1 PHE 627 HD2 -0.01 -0.00 -0.28 -0.04 7.28 6.94 2x0sA1 PHE 627 HE2 -0.02 -0.03 -0.17 -0.04 7.38 7.12 2x0sA1 PHE 627 HZ -0.02 -0.08 -0.15 -0.04 7.32 7.03 2x0sA1 VAL 628 H 0.11 0.45 0.14 -0.55 8.24 8.40 2x0sA1 VAL 628 HA 0.07 0.12 0.59 -0.75 4.13 4.15 2x0sA1 VAL 628 HB 0.03 0.00 -0.05 -0.04 2.12 2.06 2x0sA1 VAL 628 HG13 0.04 0.01 0.07 -0.04 0.97 1.05 2x0sA1 VAL 628 HG23 0.05 0.16 0.25 -0.04 0.95 1.36 2x0sA1 GLY 629 H 0.03 0.44 -0.26 -0.55 8.43 8.09 2x0sA1 GLY 629 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2x0sA1 GLY 629 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 2x0sA1 ILE 630 H 0.07 0.19 -0.62 -0.55 8.25 7.34 2x0sA1 ILE 630 HA 0.04 -0.00 0.66 -0.75 4.18 4.12 2x0sA1 ILE 630 HB 0.16 0.11 0.08 -0.04 1.89 2.20 2x0sA1 ILE 630 HG12 0.01 0.16 -0.00 -0.04 1.49 1.62 2x0sA1 ILE 630 HG13 0.05 -0.03 -0.04 -0.04 1.21 1.16 2x0sA1 ILE 630 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.73 2x0sA1 ILE 630 HD13 0.02 0.04 -0.30 -0.04 0.88 0.60 2x0sA1 LEU 631 H 0.10 0.69 -0.00 -0.55 8.37 8.61 2x0sA1 LEU 631 HA 0.05 0.04 0.25 -0.75 4.35 3.94 2x0sA1 LEU 631 HB2 0.07 0.12 0.14 -0.04 1.64 1.93 2x0sA1 LEU 631 HB3 0.04 0.02 -0.12 -0.04 1.64 1.53 2x0sA1 LEU 631 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 2x0sA1 LEU 631 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.84 2x0sA1 LEU 631 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.62 2x0sA1 ARG 632 H 0.04 0.62 -0.35 -0.55 8.46 8.22 2x0sA1 ARG 632 HA 0.02 0.07 0.33 -0.75 4.34 4.00 2x0sA1 ARG 632 HB2 0.02 0.03 -0.04 -0.04 1.90 1.87 2x0sA1 ARG 632 HB3 0.01 -0.05 -0.10 -0.04 1.80 1.62 2x0sA1 ARG 632 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.57 2x0sA1 ARG 632 HG3 0.02 -0.01 -0.14 -0.04 1.67 1.50 2x0sA1 ARG 632 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 2x0sA1 ARG 632 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 2x0sA1 ALA 633 H 0.02 0.14 -0.36 -0.55 8.40 7.66 2x0sA1 ALA 633 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 2x0sA1 ALA 633 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2x0sA1 MET 634 H 0.02 0.30 -0.23 -0.55 8.47 8.01 2x0sA1 MET 634 HA 0.00 0.14 0.53 -0.75 4.52 4.45 2x0sA1 MET 634 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 2x0sA1 MET 634 HB3 -0.01 -0.01 -0.07 -0.04 2.03 1.89 2x0sA1 MET 634 HG2 0.01 0.01 -0.06 -0.04 2.63 2.55 2x0sA1 MET 634 HG3 -0.00 -0.08 -0.12 -0.04 2.56 2.32 2x0sA1 MET 634 HE3 -0.01 -0.00 -0.20 -0.04 2.10 1.84 2x0sA1 ARG 635 H 0.00 0.38 -0.04 -0.55 8.46 8.25 2x0sA1 ARG 635 HA 0.01 0.15 0.85 -0.75 4.34 4.60 2x0sA1 ARG 635 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 2x0sA1 ARG 635 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 2x0sA1 ARG 635 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 2x0sA1 ARG 635 HG3 0.01 0.16 -0.02 -0.04 1.67 1.77 2x0sA1 ARG 635 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2x0sA1 ARG 635 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 2x0sA1 GLY 636 H 0.00 0.67 0.33 -0.55 8.43 8.89 2x0sA1 GLY 636 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 2x0sA1 GLY 636 HA3 -0.01 0.09 0.68 -0.51 4.01 4.27 2x0sA1 LEU 637 H -0.01 0.17 -0.74 -0.55 8.37 7.25 2x0sA1 LEU 637 HA -0.03 0.26 0.88 -0.75 4.35 4.70 2x0sA1 LEU 637 HB2 -0.02 -0.10 -0.18 -0.04 1.64 1.31 2x0sA1 LEU 637 HB3 -0.04 0.00 -0.16 -0.04 1.64 1.40 2x0sA1 LEU 637 HG -0.03 0.17 -0.22 -0.04 1.64 1.52 2x0sA1 LEU 637 HD13 -0.01 0.08 -0.42 -0.04 0.93 0.53 2x0sA1 LEU 637 HD23 -0.01 -0.04 -0.14 -0.04 0.89 0.66 2x0sA1 PRO 638 HA -0.05 0.25 0.65 -0.51 4.44 4.79 2x0sA1 PRO 638 HB2 -0.16 -0.06 -0.13 -0.04 2.28 1.88 2x0sA1 PRO 638 HB3 -0.10 0.04 0.04 -0.04 2.02 1.96 2x0sA1 PRO 638 HG2 -0.14 -0.03 0.19 -0.04 2.03 2.02 2x0sA1 PRO 638 HG3 -0.12 0.04 0.06 -0.04 2.03 1.98 2x0sA1 PRO 638 HD2 -0.06 0.24 0.31 -0.04 3.68 4.13 2x0sA1 PRO 638 HD3 -0.05 0.16 0.16 -0.04 3.65 3.88 2x0sA1 VAL 639 H -0.04 0.51 0.30 -0.55 8.24 8.45 2x0sA1 VAL 639 HA -0.04 0.00 0.96 -0.75 4.13 4.30 2x0sA1 VAL 639 HB 0.01 0.05 0.07 -0.04 2.12 2.21 2x0sA1 VAL 639 HG13 0.05 -0.05 -0.27 -0.04 0.97 0.66 2x0sA1 VAL 639 HG23 0.01 0.03 -0.22 -0.04 0.95 0.73 2x0sA1 THR 640 H -0.04 0.60 0.09 -0.55 8.28 8.38 2x0sA1 THR 640 HA -0.02 0.22 1.04 -0.75 4.39 4.87 2x0sA1 THR 640 HB 0.03 -0.09 -0.32 -0.04 4.32 3.90 2x0sA1 THR 640 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 2x0sA1 ILE 641 H 0.08 0.62 0.19 -0.55 8.25 8.58 2x0sA1 ILE 641 HA 0.11 0.20 0.92 -0.75 4.18 4.66 2x0sA1 ILE 641 HB 0.04 -0.04 0.03 -0.04 1.89 1.88 2x0sA1 ILE 641 HG12 0.16 0.04 -0.27 -0.04 1.49 1.38 2x0sA1 ILE 641 HG13 0.06 -0.06 -0.54 -0.04 1.21 0.63 2x0sA1 ILE 641 HG23 0.20 0.01 -0.21 -0.04 0.93 0.88 2x0sA1 ILE 641 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 2x0sA1 ARG 642 H 0.11 0.27 0.03 -0.55 8.46 8.32 2x0sA1 ARG 642 HA 0.08 0.23 0.88 -0.75 4.34 4.77 2x0sA1 ARG 642 HB2 0.10 -0.01 -0.05 -0.04 1.90 1.89 2x0sA1 ARG 642 HB3 0.10 -0.12 0.05 -0.04 1.80 1.79 2x0sA1 ARG 642 HG2 0.07 0.51 -0.47 -0.04 1.67 1.74 2x0sA1 ARG 642 HG3 0.08 -0.11 -0.09 -0.04 1.67 1.51 2x0sA1 ARG 642 HD2 0.11 -0.14 0.00 -0.04 3.22 3.14 2x0sA1 ARG 642 HD3 0.10 -0.01 -0.05 -0.04 3.22 3.22 2x0sA1 LEU 643 H -0.03 0.52 0.25 -0.55 8.37 8.55 2x0sA1 LEU 643 HA -0.02 -0.01 0.32 -0.75 4.35 3.90 2x0sA1 LEU 643 HB2 -0.52 0.02 0.07 -0.04 1.64 1.18 2x0sA1 LEU 643 HB3 -0.72 -0.06 0.09 -0.04 1.64 0.90 2x0sA1 LEU 643 HG -0.14 0.23 0.15 -0.04 1.64 1.84 2x0sA1 LEU 643 HD13 -0.43 -0.01 -0.00 -0.04 0.93 0.44 2x0sA1 LEU 643 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.67 2x0sA1 LEU 644 H 0.08 0.10 0.06 -0.55 8.37 8.06 2x0sA1 LEU 644 HA 0.19 -0.12 0.23 -0.75 4.35 3.90 2x0sA1 LEU 644 HB2 0.22 0.02 0.03 -0.04 1.64 1.87 2x0sA1 LEU 644 HB3 0.24 0.01 0.02 -0.04 1.64 1.86 2x0sA1 LEU 644 HG 0.04 0.08 -0.36 -0.04 1.64 1.36 2x0sA1 LEU 644 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2x0sA1 LEU 644 HD23 -0.32 0.01 -0.11 -0.04 0.89 0.42 2x0sA1 ASP 645 H 0.14 -0.03 0.14 -0.55 8.40 8.10 2x0sA1 ASP 645 HA 0.12 0.11 0.81 -0.75 4.63 4.92 2x0sA1 ASP 645 HB2 0.10 0.02 0.11 -0.04 2.71 2.89 2x0sA1 ASP 645 HB3 0.09 0.00 0.17 -0.04 2.70 2.93 2x0sA1 PRO 646 HA 0.07 0.08 0.01 -0.51 4.44 4.09 2x0sA1 PRO 646 HB2 0.07 0.19 0.05 -0.04 2.28 2.55 2x0sA1 PRO 646 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 2x0sA1 PRO 646 HG2 0.18 0.11 -0.04 -0.04 2.03 2.25 2x0sA1 PRO 646 HG3 0.08 -0.04 0.06 -0.04 2.03 2.09 2x0sA1 PRO 646 HD2 0.15 0.18 -0.09 -0.04 3.68 3.88 2x0sA1 PRO 646 HD3 0.14 -0.23 0.21 -0.04 3.65 3.73 2x0sA1 PRO 647 HA 0.03 0.23 0.65 -0.51 4.44 4.83 2x0sA1 PRO 647 HB2 0.09 -0.12 -0.03 -0.04 2.28 2.18 2x0sA1 PRO 647 HB3 0.06 0.12 0.17 -0.04 2.02 2.33 2x0sA1 PRO 647 HG2 0.04 -0.00 0.02 -0.04 2.03 2.04 2x0sA1 PRO 647 HG3 0.05 0.14 -0.02 -0.04 2.03 2.15 2x0sA1 PRO 647 HD2 0.05 0.06 0.14 -0.04 3.68 3.89 2x0sA1 PRO 647 HD3 0.05 0.06 0.13 -0.04 3.65 3.85 2x0sA1 LEU 648 H 0.04 0.22 0.17 -0.55 8.37 8.25 2x0sA1 LEU 648 HA 0.11 0.10 0.27 -0.75 4.35 4.08 2x0sA1 LEU 648 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 2x0sA1 LEU 648 HB3 -0.07 0.04 0.06 -0.04 1.64 1.62 2x0sA1 LEU 648 HG -0.06 -0.06 0.15 -0.04 1.64 1.64 2x0sA1 LEU 648 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 2x0sA1 LEU 648 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.56 2x0sA1 HIS 649 H 0.19 0.09 -0.35 -0.55 8.41 7.80 2x0sA1 HIS 649 HA 0.07 0.11 0.22 -0.75 4.63 4.28 2x0sA1 HIS 649 HB2 0.05 0.10 -0.05 -0.04 3.26 3.32 2x0sA1 HIS 649 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.10 2x0sA1 HIS 649 HD2 0.00 -0.06 -0.06 -0.04 6.97 6.81 2x0sA1 HIS 649 HE1 0.14 0.04 0.01 -0.04 7.75 7.89 2x0sA1 GLU 650 H 0.11 0.26 -0.63 -0.55 8.60 7.79 2x0sA1 GLU 650 HA -0.19 0.22 0.84 -0.75 4.29 4.41 2x0sA1 GLU 650 HB2 -0.35 0.08 -0.01 -0.04 2.09 1.76 2x0sA1 GLU 650 HB3 -0.41 -0.04 0.08 -0.04 1.99 1.59 2x0sA1 GLU 650 HG2 -0.07 0.04 -0.05 -0.04 2.34 2.22 2x0sA1 GLU 650 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2x0sA1 PHE 651 H 0.19 0.46 -0.10 -0.55 8.34 8.35 2x0sA1 PHE 651 HA -0.14 0.11 0.70 -0.75 4.62 4.53 2x0sA1 PHE 651 HB2 -0.07 0.14 0.08 -0.04 3.15 3.25 2x0sA1 PHE 651 HB3 -0.05 -0.01 0.15 -0.04 3.06 3.11 2x0sA1 PHE 651 HD2 -0.05 0.06 -0.03 -0.04 7.28 7.22 2x0sA1 PHE 651 HE2 -0.01 0.03 -0.22 -0.04 7.38 7.15 2x0sA1 PHE 651 HZ -0.07 -0.09 -0.11 -0.04 7.32 7.01 2x0sA1 VAL 652 H -0.11 0.22 -0.51 -0.55 8.24 7.29 2x0sA1 VAL 652 HA 0.01 0.17 0.90 -0.75 4.13 4.47 2x0sA1 VAL 652 HB -0.00 -0.03 -0.05 -0.04 2.12 1.99 2x0sA1 VAL 652 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 2x0sA1 VAL 652 HG23 -0.18 0.01 -0.14 -0.04 0.95 0.60 2x0sA1 PRO 653 HA 0.05 0.18 0.47 -0.51 4.44 4.62 2x0sA1 PRO 653 HB2 0.04 -0.65 0.32 -0.04 2.28 1.96 2x0sA1 PRO 653 HB3 0.09 0.07 0.18 -0.04 2.02 2.33 2x0sA1 PRO 653 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2x0sA1 PRO 653 HG3 0.04 0.11 0.02 -0.04 2.03 2.16 2x0sA1 PRO 653 HD2 0.03 0.13 0.06 -0.04 3.68 3.85 2x0sA1 PRO 653 HD3 0.02 0.25 0.20 -0.04 3.65 4.09 2x0sA1 HIS 654 H 0.04 -0.53 0.26 -0.55 8.41 7.63 2x0sA1 HIS 654 HA 0.03 0.19 0.60 -0.75 4.63 4.69 2x0sA1 HIS 654 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 2x0sA1 HIS 654 HB3 0.01 0.11 -0.37 -0.04 3.20 2.91 2x0sA1 HIS 654 HD2 0.02 0.03 -0.10 -0.04 6.97 6.87 2x0sA1 HIS 654 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2x0sA1 ASP 655 H -0.22 -0.55 0.30 -0.55 8.40 7.38 2x0sA1 ASP 655 HA -0.22 0.21 0.80 -0.75 4.63 4.66 2x0sA1 ASP 655 HB2 -0.79 0.14 -0.26 -0.04 2.71 1.75 2x0sA1 ASP 655 HB3 -1.92 -0.07 -0.09 -0.04 2.70 0.58 2x0sA1 ALA 656 H -0.11 -0.30 0.23 -0.55 8.40 7.68 2x0sA1 ALA 656 HA -0.02 0.06 0.27 -0.75 4.34 3.90 2x0sA1 ALA 656 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2x0sA1 ALA 657 H 0.00 0.24 0.20 -0.55 8.40 8.30 2x0sA1 ALA 657 HA 0.07 0.04 0.76 -0.75 4.34 4.46 2x0sA1 ALA 657 HB3 0.09 0.04 0.14 -0.04 1.41 1.64 2x0sA1 ALA 658 H -0.45 -0.01 0.04 -0.55 8.40 7.44 2x0sA1 ALA 658 HA -0.19 0.10 0.34 -0.75 4.34 3.84 2x0sA1 ALA 658 HB3 -0.07 0.10 0.12 -0.04 1.41 1.52 2x0sA1 GLN 659 H -0.18 0.05 0.02 -0.55 8.47 7.81 2x0sA1 GLN 659 HA -0.06 0.21 0.43 -0.75 4.36 4.18 2x0sA1 GLN 659 HB2 0.02 0.15 -0.02 -0.04 2.15 2.26 2x0sA1 GLN 659 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 2x0sA1 GLN 659 HG2 0.13 -0.02 0.08 -0.04 2.40 2.55 2x0sA1 GLN 659 HG3 0.07 0.09 -0.01 -0.04 2.39 2.50 2x0sA1 GLN 659 HE21 0.16 0.01 0.28 -0.04 6.97 7.38 2x0sA1 GLN 659 HE22 0.71 -0.07 0.13 -0.04 7.69 8.42 2x0sA1 PHE 660 H -0.08 0.07 0.08 -0.55 8.34 7.86 2x0sA1 PHE 660 HA 0.01 0.14 0.26 -0.75 4.62 4.29 2x0sA1 PHE 660 HB2 0.01 0.13 -0.07 -0.04 3.15 3.17 2x0sA1 PHE 660 HB3 0.00 -0.00 0.03 -0.04 3.06 3.04 2x0sA1 PHE 660 HD2 -0.00 0.12 -0.24 -0.04 7.28 7.12 2x0sA1 PHE 660 HE2 -0.00 0.08 0.02 -0.04 7.38 7.44 2x0sA1 PHE 660 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 2x0sA1 GLU 661 H -0.61 -0.12 -0.85 -0.55 8.60 6.47 2x0sA1 GLU 661 HA 0.05 0.20 0.52 -0.75 4.29 4.31 2x0sA1 GLU 661 HB2 -0.12 0.08 -0.07 -0.04 2.09 1.93 2x0sA1 GLU 661 HB3 -0.26 -0.04 -0.06 -0.04 1.99 1.60 2x0sA1 GLU 661 HG2 -0.33 0.30 -0.23 -0.04 2.34 2.04 2x0sA1 GLU 661 HG3 -0.28 0.05 -0.10 -0.04 2.34 1.97 2x0sA1 LEU 662 H -0.10 0.21 -0.05 -0.55 8.37 7.87 2x0sA1 LEU 662 HA -0.01 0.01 0.56 -0.75 4.35 4.15 2x0sA1 LEU 662 HB2 -0.01 0.08 0.20 -0.04 1.64 1.87 2x0sA1 LEU 662 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 2x0sA1 LEU 662 HG -0.01 -0.01 0.09 -0.04 1.64 1.67 2x0sA1 LEU 662 HD13 0.06 -0.02 0.02 -0.04 0.93 0.96 2x0sA1 LEU 662 HD23 0.03 -0.00 0.05 -0.04 0.89 0.93 2x0sA1 ALA 663 H 0.03 0.06 -0.28 -0.55 8.40 7.65 2x0sA1 ALA 663 HA 0.06 -0.07 0.22 -0.75 4.34 3.80 2x0sA1 ALA 663 HB3 0.07 0.16 -0.10 -0.04 1.41 1.50 2x0sA1 GLN 664 H 0.05 0.10 0.05 -0.55 8.47 8.12 2x0sA1 GLN 664 HA 0.02 0.18 0.58 -0.75 4.36 4.39 2x0sA1 GLN 664 HB2 0.02 -0.11 0.21 -0.04 2.15 2.22 2x0sA1 GLN 664 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2x0sA1 GLN 664 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.36 2x0sA1 GLN 664 HG3 0.03 0.21 -0.04 -0.04 2.39 2.54 2x0sA1 GLN 664 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2x0sA1 GLN 664 HE22 0.02 0.07 -0.05 -0.04 7.69 7.69 2x0sA1 LYS 665 H 0.02 0.05 0.10 -0.55 8.42 8.04 2x0sA1 LYS 665 HA 0.02 0.13 0.44 -0.75 4.32 4.16 2x0sA1 LYS 665 HB2 0.01 -0.11 0.18 -0.04 1.87 1.91 2x0sA1 LYS 665 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2x0sA1 LYS 665 HG2 0.01 -0.07 0.11 -0.04 1.46 1.47 2x0sA1 LYS 665 HG3 0.01 0.11 -0.03 -0.04 1.46 1.51 2x0sA1 LYS 665 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2x0sA1 LYS 665 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2x0sA1 LYS 665 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2x0sA1 LYS 665 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2x0sA1 LEU 666 H 0.01 0.05 0.14 -0.55 8.37 8.02 2x0sA1 LEU 666 HA 0.02 0.14 0.33 -0.75 4.35 4.08 2x0sA1 LEU 666 HB2 0.01 0.04 0.10 -0.04 1.64 1.76 2x0sA1 LEU 666 HB3 0.01 0.01 0.09 -0.04 1.64 1.70 2x0sA1 LEU 666 HG 0.00 0.04 -0.06 -0.04 1.64 1.59 2x0sA1 LEU 666 HD13 0.00 -0.03 0.09 -0.04 0.93 0.95 2x0sA1 LEU 666 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2x0sA1 GLY 667 H 0.00 0.01 0.17 -0.55 8.43 8.06 2x0sA1 GLY 667 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 2x0sA1 GLY 667 HA3 0.00 0.19 0.82 -0.51 4.01 4.51 2x0sA1 MET 668 H -0.01 -0.03 0.03 -0.55 8.47 7.90 2x0sA1 MET 668 HA -0.01 0.10 0.76 -0.75 4.52 4.62 2x0sA1 MET 668 HB2 0.02 0.10 -0.60 -0.04 2.15 1.63 2x0sA1 MET 668 HB3 0.04 0.03 0.08 -0.04 2.03 2.13 2x0sA1 MET 668 HG2 0.02 0.03 -0.08 -0.04 2.63 2.57 2x0sA1 MET 668 HG3 0.05 -0.04 -0.04 -0.04 2.56 2.48 2x0sA1 MET 668 HE3 0.00 -0.01 0.19 -0.04 2.10 2.23 2x0sA1 PRO 669 HA -0.27 0.34 0.87 -0.51 4.44 4.86 2x0sA1 PRO 669 HB2 -0.22 -0.21 0.19 -0.04 2.28 2.00 2x0sA1 PRO 669 HB3 -0.16 0.13 0.10 -0.04 2.02 2.05 2x0sA1 PRO 669 HG2 -0.08 0.06 -0.03 -0.04 2.03 1.93 2x0sA1 PRO 669 HG3 -0.07 0.07 -0.06 -0.04 2.03 1.94 2x0sA1 PRO 669 HD2 -0.07 -0.04 0.01 -0.04 3.68 3.54 2x0sA1 PRO 669 HD3 -0.04 0.17 -0.01 -0.04 3.65 3.72 2x0sA1 ALA 670 H -0.43 0.22 0.12 -0.55 8.40 7.76 2x0sA1 ALA 670 HA -0.28 0.15 0.55 -0.75 4.34 4.00 2x0sA1 ALA 670 HB3 -0.47 0.05 0.17 -0.04 1.41 1.12 2x0sA1 GLU 671 H -0.12 0.14 -0.39 -0.55 8.60 7.69 2x0sA1 GLU 671 HA -0.04 -0.05 0.53 -0.75 4.29 3.98 2x0sA1 GLU 671 HB2 -0.03 0.05 0.19 -0.04 2.09 2.26 2x0sA1 GLU 671 HB3 -0.05 0.09 0.04 -0.04 1.99 2.03 2x0sA1 GLU 671 HG2 -0.04 0.04 -0.17 -0.04 2.34 2.12 2x0sA1 GLU 671 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.33 2x0sA1 LYS 672 H -0.05 0.31 0.04 -0.55 8.42 8.16 2x0sA1 LYS 672 HA 0.00 0.16 0.47 -0.75 4.32 4.20 2x0sA1 LYS 672 HB2 -0.01 0.03 0.17 -0.04 1.87 2.03 2x0sA1 LYS 672 HB3 -0.01 0.10 0.11 -0.04 1.79 1.95 2x0sA1 LYS 672 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 2x0sA1 LYS 672 HG3 0.02 -0.04 0.20 -0.04 1.46 1.60 2x0sA1 LYS 672 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 2x0sA1 LYS 672 HD3 0.01 0.05 0.10 -0.04 1.68 1.80 2x0sA1 LYS 672 HE2 0.02 0.02 0.06 -0.04 2.99 3.05 2x0sA1 LYS 672 HE3 0.02 -0.00 0.09 -0.04 2.99 3.05 2x0sA1 VAL 673 H -0.02 -0.10 -0.19 -0.55 8.24 7.38 2x0sA1 VAL 673 HA 0.05 0.26 0.67 -0.75 4.13 4.36 2x0sA1 VAL 673 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 2x0sA1 VAL 673 HG13 0.04 0.03 -0.33 -0.04 0.97 0.67 2x0sA1 VAL 673 HG23 0.15 0.02 -0.00 -0.04 0.95 1.08 2x0sA1 ARG 674 H -0.00 0.08 -0.17 -0.55 8.46 7.81 2x0sA1 ARG 674 HA 0.03 0.10 0.14 -0.75 4.34 3.85 2x0sA1 ARG 674 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.92 2x0sA1 ARG 674 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 2x0sA1 ARG 674 HG2 0.00 0.06 0.00 -0.04 1.67 1.69 2x0sA1 ARG 674 HG3 -0.01 0.12 0.15 -0.04 1.67 1.89 2x0sA1 ARG 674 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 2x0sA1 ARG 674 HD3 -0.02 0.03 0.09 -0.04 3.22 3.28 2x0sA1 ASN 675 H 0.01 -0.05 -0.97 -0.55 8.53 6.97 2x0sA1 ASN 675 HA 0.02 0.08 0.37 -0.75 4.76 4.48 2x0sA1 ASN 675 HB2 0.02 0.02 0.04 -0.04 2.88 2.93 2x0sA1 ASN 675 HB3 0.01 0.15 0.04 -0.04 2.79 2.96 2x0sA1 ASN 675 HD21 0.02 0.14 0.08 -0.04 7.03 7.23 2x0sA1 ASN 675 HD22 0.02 0.02 0.05 -0.04 7.74 7.79 2x0sA1 ARG 676 H 0.04 0.20 -0.09 -0.55 8.46 8.06 2x0sA1 ARG 676 HA 0.07 -0.09 0.50 -0.75 4.34 4.06 2x0sA1 ARG 676 HB2 0.04 0.00 0.10 -0.04 1.90 2.01 2x0sA1 ARG 676 HB3 0.04 0.11 0.14 -0.04 1.80 2.05 2x0sA1 ARG 676 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.57 2x0sA1 ARG 676 HG3 0.06 -0.07 -0.05 -0.04 1.67 1.57 2x0sA1 ARG 676 HD2 0.01 0.06 -0.04 -0.04 3.22 3.21 2x0sA1 ARG 676 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2x0sA1 VAL 677 H 0.09 0.14 0.30 -0.55 8.24 8.22 2x0sA1 VAL 677 HA 0.18 0.06 0.04 -0.75 4.13 3.65 2x0sA1 VAL 677 HB 0.07 0.33 -0.01 -0.04 2.12 2.47 2x0sA1 VAL 677 HG13 0.07 0.04 -0.13 -0.04 0.97 0.91 2x0sA1 VAL 677 HG23 0.10 -0.03 -0.19 -0.04 0.95 0.78 2x0sA1 ASN 678 H 0.08 0.64 0.24 -0.55 8.53 8.94 2x0sA1 ASN 678 HA 0.06 0.11 0.80 -0.75 4.76 4.98 2x0sA1 ASN 678 HB2 0.02 0.26 0.23 -0.04 2.88 3.36 2x0sA1 ASN 678 HB3 -0.01 -0.03 0.17 -0.04 2.79 2.87 2x0sA1 ASN 678 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 2x0sA1 ASN 678 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.76 2x0sA1 ALA 679 H 0.08 -0.22 0.27 -0.55 8.40 7.98 2x0sA1 ALA 679 HA 0.05 0.17 0.68 -0.75 4.34 4.48 2x0sA1 ALA 679 HB3 0.05 -0.04 -0.12 -0.04 1.41 1.26 2x0sA1 LEU 680 H 0.12 -0.02 -0.23 -0.55 8.37 7.68 2x0sA1 LEU 680 HA 0.07 0.20 0.64 -0.75 4.35 4.50 2x0sA1 LEU 680 HB2 0.19 0.07 -0.12 -0.04 1.64 1.74 2x0sA1 LEU 680 HB3 0.12 -0.11 0.06 -0.04 1.64 1.67 2x0sA1 LEU 680 HG 0.09 -0.01 -0.16 -0.04 1.64 1.51 2x0sA1 LEU 680 HD13 0.07 0.01 -0.06 -0.04 0.93 0.90 2x0sA1 LEU 680 HD23 0.09 -0.04 -0.39 -0.04 0.89 0.51 2x0sA1 HIS 681 H 0.09 0.01 -0.68 -0.55 8.41 7.29 2x0sA1 HIS 681 HA -0.66 0.02 0.54 -0.75 4.63 3.78 2x0sA1 HIS 681 HB2 -0.21 0.16 0.19 -0.04 3.26 3.35 2x0sA1 HIS 681 HB3 -0.09 0.08 0.03 -0.04 3.20 3.19 2x0sA1 HIS 681 HD2 -0.06 -0.06 -0.37 -0.04 6.97 6.44 2x0sA1 HIS 681 HE1 -0.02 -0.04 0.03 -0.04 7.75 7.68 2x0sA1 GLU 682 H -0.76 0.17 0.16 -0.55 8.60 7.62 2x0sA1 GLU 682 HA -0.14 0.21 0.78 -0.75 4.29 4.40 2x0sA1 GLU 682 HB2 -0.17 -0.04 -0.08 -0.04 2.09 1.75 2x0sA1 GLU 682 HB3 -0.10 -0.10 -0.14 -0.04 1.99 1.61 2x0sA1 GLU 682 HG2 -0.04 0.05 -0.12 -0.04 2.34 2.19 2x0sA1 GLU 682 HG3 -0.09 0.17 -0.53 -0.04 2.34 1.85 2x0sA1 LEU 683 H -0.07 0.11 0.05 -0.55 8.37 7.92 2x0sA1 LEU 683 HA -0.04 0.18 0.58 -0.75 4.35 4.31 2x0sA1 LEU 683 HB2 -0.01 -0.09 0.12 -0.04 1.64 1.62 2x0sA1 LEU 683 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2x0sA1 LEU 683 HG 0.04 0.04 -0.04 -0.04 1.64 1.65 2x0sA1 LEU 683 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 2x0sA1 LEU 683 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 2x0sA1 ASN 684 H -0.03 0.12 -0.05 -0.55 8.53 8.02 2x0sA1 ASN 684 HA -0.02 0.25 0.79 -0.75 4.76 5.03 2x0sA1 ASN 684 HB2 -0.00 0.02 0.14 -0.04 2.88 2.99 2x0sA1 ASN 684 HB3 0.01 -0.06 0.06 -0.04 2.79 2.75 2x0sA1 ASN 684 HD21 0.01 0.07 -0.07 -0.04 7.03 6.99 2x0sA1 ASN 684 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2x0sA1 PRO 685 HA -0.04 0.06 0.26 -0.51 4.44 4.20 2x0sA1 PRO 685 HB2 -0.01 0.01 -0.09 -0.04 2.28 2.15 2x0sA1 PRO 685 HB3 -0.03 0.07 0.01 -0.04 2.02 2.02 2x0sA1 PRO 685 HG2 -0.04 0.07 -0.01 -0.04 2.03 2.01 2x0sA1 PRO 685 HG3 -0.12 0.15 -0.09 -0.04 2.03 1.93 2x0sA1 PRO 685 HD2 -0.02 0.03 0.08 -0.04 3.68 3.73 2x0sA1 PRO 685 HD3 -0.06 0.50 -0.42 -0.04 3.65 3.63 2x0sA1 MET 686 H 0.00 0.12 -0.28 -0.55 8.47 7.77 2x0sA1 MET 686 HA 0.02 0.05 0.31 -0.75 4.52 4.14 2x0sA1 MET 686 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 2x0sA1 MET 686 HB3 0.02 0.01 -0.05 -0.04 2.03 1.97 2x0sA1 MET 686 HG2 0.03 0.04 -0.16 -0.04 2.63 2.51 2x0sA1 MET 686 HG3 0.04 -0.05 0.01 -0.04 2.56 2.52 2x0sA1 MET 686 HE3 0.07 0.02 0.00 -0.04 2.10 2.15 2x0sA1 LEU 687 H 0.01 0.24 -0.40 -0.55 8.37 7.68 2x0sA1 LEU 687 HA 0.02 0.15 0.70 -0.75 4.35 4.47 2x0sA1 LEU 687 HB2 0.01 0.04 0.05 -0.04 1.64 1.69 2x0sA1 LEU 687 HB3 0.01 0.02 0.16 -0.04 1.64 1.78 2x0sA1 LEU 687 HG 0.02 -0.14 -0.19 -0.04 1.64 1.29 2x0sA1 LEU 687 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2x0sA1 LEU 687 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 2x0sA1 GLY 688 H 0.02 0.38 -0.58 -0.55 8.43 7.70 2x0sA1 GLY 688 HA2 0.02 0.10 0.51 -0.51 4.01 4.13 2x0sA1 GLY 688 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 2x0sA1 HIS 689 H 0.13 0.14 0.08 -0.55 8.41 8.21 2x0sA1 HIS 689 HA 0.00 0.07 0.55 -0.75 4.63 4.50 2x0sA1 HIS 689 HB2 0.01 0.02 0.09 -0.04 3.26 3.34 2x0sA1 HIS 689 HB3 0.03 -0.03 0.19 -0.04 3.20 3.34 2x0sA1 HIS 689 HD2 -0.01 -0.09 -0.15 -0.04 6.97 6.67 2x0sA1 HIS 689 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.64 2x0sA1 ARG 690 H 0.13 0.25 0.16 -0.55 8.46 8.44 2x0sA1 ARG 690 HA -0.02 0.14 0.23 -0.75 4.34 3.94 2x0sA1 ARG 690 HB2 0.06 0.12 0.16 -0.04 1.90 2.19 2x0sA1 ARG 690 HB3 0.04 -0.03 -0.11 -0.04 1.80 1.67 2x0sA1 ARG 690 HG2 0.05 0.03 -0.50 -0.04 1.67 1.20 2x0sA1 ARG 690 HG3 0.06 0.03 -0.57 -0.04 1.67 1.16 2x0sA1 ARG 690 HD2 0.04 0.23 -0.11 -0.04 3.22 3.34 2x0sA1 ARG 690 HD3 0.05 -0.09 -0.16 -0.04 3.22 2.98 2x0sA1 GLY 691 H 0.08 1.01 0.29 -0.55 8.43 9.27 2x0sA1 GLY 691 HA2 0.17 0.19 0.40 -0.51 4.01 4.26 2x0sA1 GLY 691 HA3 0.09 -0.11 0.28 -0.51 4.01 3.76 2x0sA1 CYS 692 H 0.09 0.24 0.10 -0.55 8.50 8.38 2x0sA1 CYS 692 HA 0.06 0.08 0.38 -0.75 4.58 4.35 2x0sA1 CYS 692 HB2 0.03 0.05 -0.06 -0.04 2.97 2.94 2x0sA1 CYS 692 HB3 0.08 0.05 0.03 -0.04 2.97 3.10 2x0sA1 ARG 693 H 0.04 0.15 -0.02 -0.55 8.46 8.08 2x0sA1 ARG 693 HA 0.04 0.00 0.36 -0.75 4.34 3.99 2x0sA1 ARG 693 HB2 0.18 -0.04 0.24 -0.04 1.90 2.24 2x0sA1 ARG 693 HB3 0.19 -0.01 0.07 -0.04 1.80 2.01 2x0sA1 ARG 693 HG2 0.03 -0.04 0.08 -0.04 1.67 1.70 2x0sA1 ARG 693 HG3 0.04 -0.07 0.13 -0.04 1.67 1.74 2x0sA1 ARG 693 HD2 0.07 -0.05 0.10 -0.04 3.22 3.30 2x0sA1 ARG 693 HD3 0.05 0.05 0.06 -0.04 3.22 3.34 2x0sA1 LEU 694 H -0.00 0.37 -0.44 -0.55 8.37 7.75 2x0sA1 LEU 694 HA -0.32 -0.03 0.37 -0.75 4.35 3.62 2x0sA1 LEU 694 HB2 -0.12 -0.14 -0.21 -0.04 1.64 1.13 2x0sA1 LEU 694 HB3 -0.13 0.15 -0.17 -0.04 1.64 1.44 2x0sA1 LEU 694 HG -0.47 -0.05 -0.10 -0.04 1.64 0.98 2x0sA1 LEU 694 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.74 2x0sA1 LEU 694 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 2x0sA1 GLY 695 H -0.28 0.39 -0.31 -0.55 8.43 7.68 2x0sA1 GLY 695 HA2 -0.56 0.19 0.38 -0.51 4.01 3.51 2x0sA1 GLY 695 HA3 -1.28 -0.06 0.32 -0.51 4.01 2.48 2x0sA1 ILE 696 H -0.12 0.27 -0.70 -0.55 8.25 7.15 2x0sA1 ILE 696 HA -0.09 0.17 0.92 -0.75 4.18 4.43 2x0sA1 ILE 696 HB -0.05 -0.06 -0.04 -0.04 1.89 1.70 2x0sA1 ILE 696 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 2x0sA1 ILE 696 HG13 -0.03 0.21 0.24 -0.04 1.21 1.59 2x0sA1 ILE 696 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2x0sA1 ILE 696 HD13 -0.03 -0.05 -0.04 -0.04 0.88 0.71 2x0sA1 THR 697 H -0.06 0.37 0.10 -0.55 8.28 8.14 2x0sA1 THR 697 HA -0.17 0.05 0.63 -0.75 4.39 4.15 2x0sA1 THR 697 HB -0.49 -0.02 0.02 -0.04 4.32 3.79 2x0sA1 THR 697 HG23 -0.06 0.00 0.05 -0.04 1.22 1.17 2x0sA1 TYR 698 H -0.13 0.53 0.04 -0.55 8.29 8.17 2x0sA1 TYR 698 HA -0.04 0.17 0.83 -0.75 4.56 4.76 2x0sA1 TYR 698 HB2 -0.12 0.04 0.16 -0.04 3.06 3.10 2x0sA1 TYR 698 HB3 -0.06 -0.10 0.01 -0.04 2.98 2.79 2x0sA1 TYR 698 HD2 -0.09 -0.00 0.01 -0.04 7.15 7.03 2x0sA1 TYR 698 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 2x0sA1 PRO 699 HA -0.08 0.32 0.51 -0.51 4.44 4.69 2x0sA1 PRO 699 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 2x0sA1 PRO 699 HB3 -0.01 0.08 0.04 -0.04 2.02 2.10 2x0sA1 PRO 699 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 2x0sA1 PRO 699 HG3 -0.05 0.25 -0.16 -0.04 2.03 2.03 2x0sA1 PRO 699 HD2 0.03 -0.03 0.13 -0.04 3.68 3.77 2x0sA1 PRO 699 HD3 -0.05 0.51 -0.81 -0.04 3.65 3.26 2x0sA1 GLU 700 H 0.05 0.20 0.01 -0.55 8.60 8.31 2x0sA1 GLU 700 HA 0.05 0.08 0.25 -0.75 4.29 3.91 2x0sA1 GLU 700 HB2 0.04 0.02 -0.07 -0.04 2.09 2.04 2x0sA1 GLU 700 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 2x0sA1 GLU 700 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 2x0sA1 GLU 700 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 2x0sA1 ILE 701 H 0.06 0.14 -0.66 -0.55 8.25 7.24 2x0sA1 ILE 701 HA 0.10 0.04 0.45 -0.75 4.18 4.02 2x0sA1 ILE 701 HB 0.13 0.02 0.07 -0.04 1.89 2.07 2x0sA1 ILE 701 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 2x0sA1 ILE 701 HG13 0.03 -0.12 -0.20 -0.04 1.21 0.88 2x0sA1 ILE 701 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.87 2x0sA1 ILE 701 HD13 -0.07 0.06 -0.04 -0.04 0.88 0.79 2x0sA1 TYR 702 H 0.24 0.35 0.05 -0.55 8.29 8.37 2x0sA1 TYR 702 HA 0.06 -0.07 0.34 -0.75 4.56 4.14 2x0sA1 TYR 702 HB2 0.03 0.22 0.17 -0.04 3.06 3.44 2x0sA1 TYR 702 HB3 0.03 -0.00 0.05 -0.04 2.98 3.02 2x0sA1 TYR 702 HD2 0.04 -0.06 -0.01 -0.04 7.15 7.08 2x0sA1 TYR 702 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2x0sA1 ASN 703 H 0.13 0.17 -1.04 -0.55 8.53 7.25 2x0sA1 ASN 703 HA 0.06 0.10 0.71 -0.75 4.76 4.87 2x0sA1 ASN 703 HB2 0.06 0.15 0.16 -0.04 2.88 3.21 2x0sA1 ASN 703 HB3 0.03 -0.05 0.03 -0.04 2.79 2.77 2x0sA1 ASN 703 HD21 0.04 0.15 0.08 -0.04 7.03 7.26 2x0sA1 ASN 703 HD22 0.04 -0.12 0.13 -0.04 7.74 7.74 2x0sA1 MET 704 H 0.08 0.68 0.25 -0.55 8.47 8.93 2x0sA1 MET 704 HA 0.05 0.00 0.51 -0.75 4.52 4.32 2x0sA1 MET 704 HB2 0.08 0.01 0.15 -0.04 2.15 2.34 2x0sA1 MET 704 HB3 0.13 0.06 0.25 -0.04 2.03 2.43 2x0sA1 MET 704 HG2 0.06 -0.06 -0.04 -0.04 2.63 2.55 2x0sA1 MET 704 HG3 0.08 0.00 -0.08 -0.04 2.56 2.52 2x0sA1 MET 704 HE3 0.34 -0.01 -0.02 -0.04 2.10 2.37 2x0sA1 GLN 705 H 0.13 0.70 -0.02 -0.55 8.47 8.74 2x0sA1 GLN 705 HA 0.11 0.01 0.32 -0.75 4.36 4.04 2x0sA1 GLN 705 HB2 0.06 0.07 0.04 -0.04 2.15 2.28 2x0sA1 GLN 705 HB3 0.05 -0.04 -0.05 -0.04 2.02 1.94 2x0sA1 GLN 705 HG2 0.26 0.02 -0.02 -0.04 2.40 2.63 2x0sA1 GLN 705 HG3 0.27 0.05 -0.13 -0.04 2.39 2.54 2x0sA1 GLN 705 HE21 0.34 -0.09 -0.06 -0.04 6.97 7.12 2x0sA1 GLN 705 HE22 0.21 0.10 -0.05 -0.04 7.69 7.91 2x0sA1 VAL 706 H 0.02 0.35 -0.49 -0.55 8.24 7.57 2x0sA1 VAL 706 HA -0.09 -0.03 0.17 -0.75 4.13 3.43 2x0sA1 VAL 706 HB -0.01 0.08 0.27 -0.04 2.12 2.42 2x0sA1 VAL 706 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 2x0sA1 VAL 706 HG23 -0.02 0.03 0.12 -0.04 0.95 1.04 2x0sA1 ARG 707 H -0.02 0.60 -0.16 -0.55 8.46 8.33 2x0sA1 ARG 707 HA -0.07 0.06 0.71 -0.75 4.34 4.29 2x0sA1 ARG 707 HB2 -0.02 -0.04 0.01 -0.04 1.90 1.80 2x0sA1 ARG 707 HB3 -0.03 0.02 0.08 -0.04 1.80 1.82 2x0sA1 ARG 707 HG2 0.00 0.50 0.26 -0.04 1.67 2.39 2x0sA1 ARG 707 HG3 0.01 0.00 0.20 -0.04 1.67 1.84 2x0sA1 ARG 707 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2x0sA1 ARG 707 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.11 2x0sA1 ALA 708 H 0.00 0.82 0.10 -0.55 8.40 8.77 2x0sA1 ALA 708 HA 0.04 -0.03 0.47 -0.75 4.34 4.06 2x0sA1 ALA 708 HB3 0.14 0.01 0.09 -0.04 1.41 1.61 2x0sA1 ILE 709 H -0.21 0.41 -0.58 -0.55 8.25 7.32 2x0sA1 ILE 709 HA -0.72 0.02 0.39 -0.75 4.18 3.12 2x0sA1 ILE 709 HB -0.23 0.10 0.14 -0.04 1.89 1.86 2x0sA1 ILE 709 HG12 -0.37 0.46 0.04 -0.04 1.49 1.59 2x0sA1 ILE 709 HG13 -0.24 -0.08 -0.09 -0.04 1.21 0.76 2x0sA1 ILE 709 HG23 -0.30 -0.02 -0.15 -0.04 0.93 0.43 2x0sA1 ILE 709 HD13 -1.02 -0.04 -0.13 -0.04 0.88 -0.36 2x0sA1 ILE 710 H -0.15 0.49 0.09 -0.55 8.25 8.13 2x0sA1 ILE 710 HA -0.09 0.00 0.19 -0.75 4.18 3.52 2x0sA1 ILE 710 HB -0.11 0.01 0.08 -0.04 1.89 1.82 2x0sA1 ILE 710 HG12 -0.16 0.41 0.27 -0.04 1.49 1.98 2x0sA1 ILE 710 HG13 -0.24 -0.08 0.07 -0.04 1.21 0.91 2x0sA1 ILE 710 HG23 -0.11 0.01 0.03 -0.04 0.93 0.82 2x0sA1 ILE 710 HD13 -0.15 -0.03 -0.03 -0.04 0.88 0.63 2x0sA1 GLU 711 H -0.06 0.95 -0.38 -0.55 8.60 8.56 2x0sA1 GLU 711 HA -0.02 0.08 0.65 -0.75 4.29 4.24 2x0sA1 GLU 711 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 2x0sA1 GLU 711 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.89 2x0sA1 GLU 711 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 2x0sA1 GLU 711 HG3 -0.01 -0.09 -0.23 -0.04 2.34 1.98 2x0sA1 ALA 712 H 0.00 0.38 0.07 -0.55 8.40 8.31 2x0sA1 ALA 712 HA 0.03 -0.06 0.40 -0.75 4.34 3.96 2x0sA1 ALA 712 HB3 0.09 0.05 0.13 -0.04 1.41 1.64 2x0sA1 ALA 713 H -0.05 0.52 -0.48 -0.55 8.40 7.85 2x0sA1 ALA 713 HA -0.00 -0.00 0.14 -0.75 4.34 3.71 2x0sA1 ALA 713 HB3 -0.04 -0.01 -0.14 -0.04 1.41 1.18 2x0sA1 ILE 714 H -0.02 0.49 -0.18 -0.55 8.25 7.99 2x0sA1 ILE 714 HA 0.00 0.07 0.43 -0.75 4.18 3.93 2x0sA1 ILE 714 HB -0.01 0.01 0.05 -0.04 1.89 1.89 2x0sA1 ILE 714 HG12 -0.00 -0.05 -0.21 -0.04 1.49 1.19 2x0sA1 ILE 714 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.12 2x0sA1 ILE 714 HG23 -0.01 0.07 0.17 -0.04 0.93 1.11 2x0sA1 ILE 714 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.83 2x0sA1 ALA 715 H 0.00 0.46 -0.23 -0.55 8.40 8.09 2x0sA1 ALA 715 HA 0.01 -0.00 0.35 -0.75 4.34 3.93 2x0sA1 ALA 715 HB3 0.01 0.02 0.05 -0.04 1.41 1.46 2x0sA1 VAL 716 H 0.02 0.47 -0.14 -0.55 8.24 8.04 2x0sA1 VAL 716 HA 0.02 -0.03 0.27 -0.75 4.13 3.62 2x0sA1 VAL 716 HB 0.02 0.09 -0.08 -0.04 2.12 2.10 2x0sA1 VAL 716 HG13 0.02 0.01 -0.22 -0.04 0.97 0.73 2x0sA1 VAL 716 HG23 0.03 0.08 0.00 -0.04 0.95 1.02 2x0sA1 SER 717 H 0.01 0.30 -0.44 -0.55 8.46 7.79 2x0sA1 SER 717 HA 0.02 0.03 0.13 -0.75 4.49 3.91 2x0sA1 SER 717 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 2x0sA1 SER 717 HB3 0.01 0.16 0.16 -0.04 3.93 4.22 2x0sA1 GLU 718 H 0.01 0.42 -0.25 -0.55 8.60 8.24 2x0sA1 GLU 718 HA 0.01 -0.04 0.39 -0.75 4.29 3.90 2x0sA1 GLU 718 HB2 0.01 0.27 0.20 -0.04 2.09 2.53 2x0sA1 GLU 718 HB3 0.01 -0.12 -0.01 -0.04 1.99 1.82 2x0sA1 GLU 718 HG2 0.01 0.12 0.06 -0.04 2.34 2.49 2x0sA1 GLU 718 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 2x0sA1 GLU 719 H 0.01 0.31 -0.13 -0.55 8.60 8.24 2x0sA1 GLU 719 HA 0.01 -0.06 0.39 -0.75 4.29 3.87 2x0sA1 GLU 719 HB2 0.01 0.13 0.22 -0.04 2.09 2.40 2x0sA1 GLU 719 HB3 0.01 -0.08 0.12 -0.04 1.99 1.99 2x0sA1 GLU 719 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 2x0sA1 GLU 719 HG3 0.01 0.19 0.08 -0.04 2.34 2.58 2x0sA1 GLY 720 H 0.01 0.77 0.55 -0.55 8.43 9.21 2x0sA1 GLY 720 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 2x0sA1 GLY 720 HA3 0.01 -0.11 0.24 -0.51 4.01 3.64 2x0sA1 SER 721 H 0.01 0.29 -0.73 -0.55 8.46 7.49 2x0sA1 SER 721 HA 0.01 0.13 0.96 -0.75 4.49 4.83 2x0sA1 SER 721 HB2 0.01 -0.18 0.11 -0.04 3.95 3.84 2x0sA1 SER 721 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2x0sA1 SER 722 H 0.01 0.20 0.18 -0.55 8.46 8.30 2x0sA1 SER 722 HA 0.02 0.18 0.81 -0.75 4.49 4.75 2x0sA1 SER 722 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2x0sA1 SER 722 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2x0sA1 VAL 723 H 0.03 0.26 0.13 -0.55 8.24 8.12 2x0sA1 VAL 723 HA 0.01 0.16 0.81 -0.75 4.13 4.36 2x0sA1 VAL 723 HB 0.02 0.11 -0.21 -0.04 2.12 2.00 2x0sA1 VAL 723 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 2x0sA1 VAL 723 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.63 2x0sA1 ILE 724 H 0.01 0.34 0.03 -0.55 8.25 8.08 2x0sA1 ILE 724 HA 0.05 0.29 0.97 -0.75 4.18 4.73 2x0sA1 ILE 724 HB 0.01 0.08 -0.01 -0.04 1.89 1.93 2x0sA1 ILE 724 HG12 -0.02 0.06 -0.10 -0.04 1.49 1.40 2x0sA1 ILE 724 HG13 -0.03 -0.15 0.08 -0.04 1.21 1.06 2x0sA1 ILE 724 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.65 2x0sA1 ILE 724 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 2x0sA1 PRO 725 HA 0.00 0.23 0.83 -0.51 4.44 4.99 2x0sA1 PRO 725 HB2 0.02 -0.08 -0.07 -0.04 2.28 2.11 2x0sA1 PRO 725 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.94 2x0sA1 PRO 725 HG2 0.03 -0.02 -0.10 -0.04 2.03 1.90 2x0sA1 PRO 725 HG3 0.01 0.07 -0.17 -0.04 2.03 1.89 2x0sA1 PRO 725 HD2 0.10 0.12 0.17 -0.04 3.68 4.03 2x0sA1 PRO 725 HD3 0.06 0.28 0.10 -0.04 3.65 4.05 2x0sA1 GLU 726 H -0.00 0.66 0.32 -0.55 8.60 9.04 2x0sA1 GLU 726 HA 0.12 0.23 1.08 -0.75 4.29 4.97 2x0sA1 GLU 726 HB2 -0.20 -0.08 0.01 -0.04 2.09 1.78 2x0sA1 GLU 726 HB3 -0.53 -0.02 -0.11 -0.04 1.99 1.29 2x0sA1 GLU 726 HG2 -0.10 0.07 -0.20 -0.04 2.34 2.07 2x0sA1 GLU 726 HG3 -0.09 0.00 -0.50 -0.04 2.34 1.71 2x0sA1 ILE 727 H 0.19 0.35 0.15 -0.55 8.25 8.40 2x0sA1 ILE 727 HA 0.09 0.01 0.53 -0.75 4.18 4.06 2x0sA1 ILE 727 HB 0.13 -0.05 0.18 -0.04 1.89 2.11 2x0sA1 ILE 727 HG12 0.15 0.05 0.06 -0.04 1.49 1.70 2x0sA1 ILE 727 HG13 0.13 -0.03 -0.07 -0.04 1.21 1.21 2x0sA1 ILE 727 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 2x0sA1 ILE 727 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.77 2x0sA1 MET 728 H 0.13 0.56 0.43 -0.55 8.47 9.04 2x0sA1 MET 728 HA 0.12 0.39 0.96 -0.75 4.52 5.23 2x0sA1 MET 728 HB2 0.45 0.09 -0.28 -0.04 2.15 2.36 2x0sA1 MET 728 HB3 0.18 -0.04 -0.14 -0.04 2.03 1.99 2x0sA1 MET 728 HG2 0.11 -0.13 -0.40 -0.04 2.63 2.17 2x0sA1 MET 728 HG3 0.16 0.00 -0.41 -0.04 2.56 2.27 2x0sA1 MET 728 HE3 0.13 -0.04 -0.22 -0.04 2.10 1.93 2x0sA1 VAL 729 H -0.01 0.58 0.46 -0.55 8.24 8.72 2x0sA1 VAL 729 HA 0.01 0.18 0.88 -0.75 4.13 4.44 2x0sA1 VAL 729 HB 0.00 -0.06 0.19 -0.04 2.12 2.21 2x0sA1 VAL 729 HG13 0.13 0.03 -0.10 -0.04 0.97 0.99 2x0sA1 VAL 729 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 2x0sA1 PRO 730 HA 0.04 -0.03 0.43 -0.51 4.44 4.36 2x0sA1 PRO 730 HB2 0.09 -0.03 0.04 -0.04 2.28 2.33 2x0sA1 PRO 730 HB3 0.07 -0.03 0.10 -0.04 2.02 2.13 2x0sA1 PRO 730 HG2 0.11 0.26 -0.08 -0.04 2.03 2.28 2x0sA1 PRO 730 HG3 0.07 0.06 -0.05 -0.04 2.03 2.07 2x0sA1 PRO 730 HD2 0.16 0.07 0.10 -0.04 3.68 3.96 2x0sA1 PRO 730 HD3 -0.00 0.27 0.28 -0.04 3.65 4.15 2x0sA1 LEU 731 H 0.01 0.09 0.17 -0.55 8.37 8.09 2x0sA1 LEU 731 HA -0.00 -0.04 0.31 -0.75 4.35 3.87 2x0sA1 LEU 731 HB2 0.04 -0.01 -0.16 -0.04 1.64 1.47 2x0sA1 LEU 731 HB3 0.05 -0.03 -0.25 -0.04 1.64 1.36 2x0sA1 LEU 731 HG 0.02 -0.01 0.10 -0.04 1.64 1.70 2x0sA1 LEU 731 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.90 2x0sA1 LEU 731 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 2x0sA1 VAL 732 H -0.03 0.21 -0.32 -0.55 8.24 7.56 2x0sA1 VAL 732 HA -0.02 -0.03 0.42 -0.75 4.13 3.76 2x0sA1 VAL 732 HB -0.09 0.10 0.03 -0.04 2.12 2.12 2x0sA1 VAL 732 HG13 -0.05 -0.02 -0.26 -0.04 0.97 0.60 2x0sA1 VAL 732 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.87 2x0sA1 GLY 733 H -0.03 -0.05 0.24 -0.55 8.43 8.04 2x0sA1 GLY 733 HA2 -0.05 0.11 0.80 -0.51 4.01 4.36 2x0sA1 GLY 733 HA3 -0.03 0.06 0.27 -0.51 4.01 3.80 2x0sA1 LYS 734 H -0.03 -0.01 0.21 -0.55 8.42 8.03 2x0sA1 LYS 734 HA -0.03 0.32 0.94 -0.75 4.32 4.80 2x0sA1 LYS 734 HB2 -0.02 0.11 -0.08 -0.04 1.87 1.84 2x0sA1 LYS 734 HB3 -0.02 -0.13 0.12 -0.04 1.79 1.72 2x0sA1 LYS 734 HG2 -0.01 -0.11 -0.03 -0.04 1.46 1.26 2x0sA1 LYS 734 HG3 -0.01 0.13 0.09 -0.04 1.46 1.63 2x0sA1 LYS 734 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.69 2x0sA1 LYS 734 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2x0sA1 LYS 734 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2x0sA1 LYS 734 HE3 -0.01 0.06 0.00 -0.04 2.99 3.00 2x0sA1 LYS 735 H -0.02 0.29 0.08 -0.55 8.42 8.22 2x0sA1 LYS 735 HA -0.01 0.11 0.29 -0.75 4.32 3.96 2x0sA1 LYS 735 HB2 -0.00 0.01 0.04 -0.04 1.87 1.88 2x0sA1 LYS 735 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.70 2x0sA1 LYS 735 HG2 0.01 0.16 -0.23 -0.04 1.46 1.36 2x0sA1 LYS 735 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 2x0sA1 LYS 735 HD2 0.00 -0.05 -0.24 -0.04 1.69 1.36 2x0sA1 LYS 735 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.52 2x0sA1 LYS 735 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2x0sA1 LYS 735 HE3 0.01 0.10 -0.01 -0.04 2.99 3.05 2x0sA1 GLU 736 H -0.01 -0.04 -0.62 -0.55 8.60 7.38 2x0sA1 GLU 736 HA -0.00 0.19 0.82 -0.75 4.29 4.54 2x0sA1 GLU 736 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.99 2x0sA1 GLU 736 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 2x0sA1 GLU 736 HG2 -0.00 0.07 -0.05 -0.04 2.34 2.31 2x0sA1 GLU 736 HG3 -0.00 0.08 -0.17 -0.04 2.34 2.21 2x0sA1 GLU 737 H -0.01 0.13 0.10 -0.55 8.60 8.28 2x0sA1 GLU 737 HA -0.01 0.11 0.54 -0.75 4.29 4.17 2x0sA1 GLU 737 HB2 -0.01 -0.09 0.29 -0.04 2.09 2.24 2x0sA1 GLU 737 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.07 2x0sA1 GLU 737 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2x0sA1 GLU 737 HG3 -0.01 0.09 0.08 -0.04 2.34 2.47 2x0sA1 LEU 738 H -0.01 0.28 -0.35 -0.55 8.37 7.74 2x0sA1 LEU 738 HA 0.01 0.08 0.40 -0.75 4.35 4.10 2x0sA1 LEU 738 HB2 -0.03 -0.08 -0.08 -0.04 1.64 1.41 2x0sA1 LEU 738 HB3 -0.01 0.10 -0.06 -0.04 1.64 1.62 2x0sA1 LEU 738 HG -0.00 0.06 -0.40 -0.04 1.64 1.26 2x0sA1 LEU 738 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.76 2x0sA1 LEU 738 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.63 2x0sA1 SER 739 H 0.00 0.13 -0.12 -0.55 8.46 7.92 2x0sA1 SER 739 HA 0.01 0.10 0.26 -0.75 4.49 4.11 2x0sA1 SER 739 HB2 0.00 0.19 0.23 -0.04 3.95 4.33 2x0sA1 SER 739 HB3 0.00 -0.03 0.15 -0.04 3.93 4.01 2x0sA1 LEU 740 H 0.01 0.25 -0.50 -0.55 8.37 7.58 2x0sA1 LEU 740 HA 0.01 0.09 0.51 -0.75 4.35 4.21 2x0sA1 LEU 740 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 2x0sA1 LEU 740 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 2x0sA1 LEU 740 HG -0.00 0.18 0.04 -0.04 1.64 1.82 2x0sA1 LEU 740 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2x0sA1 LEU 740 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.76 2x0sA1 ILE 741 H 0.02 0.24 -0.03 -0.55 8.25 7.92 2x0sA1 ILE 741 HA 0.06 0.06 0.37 -0.75 4.18 3.91 2x0sA1 ILE 741 HB 0.07 0.09 0.09 -0.04 1.89 2.09 2x0sA1 ILE 741 HG12 0.02 0.08 0.15 -0.04 1.49 1.70 2x0sA1 ILE 741 HG13 0.06 -0.09 0.03 -0.04 1.21 1.18 2x0sA1 ILE 741 HG23 0.21 -0.01 -0.03 -0.04 0.93 1.06 2x0sA1 ILE 741 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 2x0sA1 ARG 742 H 0.03 0.45 -0.54 -0.55 8.46 7.85 2x0sA1 ARG 742 HA 0.05 0.00 0.30 -0.75 4.34 3.94 2x0sA1 ARG 742 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 2x0sA1 ARG 742 HB3 0.03 0.14 0.12 -0.04 1.80 2.04 2x0sA1 ARG 742 HG2 0.05 -0.07 -0.23 -0.04 1.67 1.38 2x0sA1 ARG 742 HG3 0.05 -0.06 0.01 -0.04 1.67 1.62 2x0sA1 ARG 742 HD2 0.02 0.21 0.08 -0.04 3.22 3.49 2x0sA1 ARG 742 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 2x0sA1 GLU 743 H 0.03 0.41 0.03 -0.55 8.60 8.53 2x0sA1 GLU 743 HA 0.04 0.01 0.49 -0.75 4.29 4.08 2x0sA1 GLU 743 HB2 0.02 -0.03 0.07 -0.04 2.09 2.12 2x0sA1 GLU 743 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 2x0sA1 GLU 743 HG2 0.02 0.13 0.18 -0.04 2.34 2.64 2x0sA1 GLU 743 HG3 0.02 0.21 0.15 -0.04 2.34 2.68 2x0sA1 GLU 744 H 0.04 0.36 -0.71 -0.55 8.60 7.74 2x0sA1 GLU 744 HA 0.03 -0.00 0.46 -0.75 4.29 4.03 2x0sA1 GLU 744 HB2 0.03 0.04 -0.02 -0.04 2.09 2.10 2x0sA1 GLU 744 HB3 0.06 0.22 0.18 -0.04 1.99 2.41 2x0sA1 GLU 744 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2x0sA1 GLU 744 HG3 0.07 -0.05 -0.06 -0.04 2.34 2.26 2x0sA1 VAL 745 H 0.05 0.51 -0.13 -0.55 8.24 8.13 2x0sA1 VAL 745 HA 0.03 0.12 0.97 -0.75 4.13 4.49 2x0sA1 VAL 745 HB 0.05 -0.00 0.06 -0.04 2.12 2.18 2x0sA1 VAL 745 HG13 0.07 0.14 0.17 -0.04 0.97 1.31 2x0sA1 VAL 745 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 2x0sA1 VAL 746 H 0.06 0.76 0.23 -0.55 8.24 8.74 2x0sA1 VAL 746 HA 0.06 0.01 0.41 -0.75 4.13 3.85 2x0sA1 VAL 746 HB 0.06 0.01 0.06 -0.04 2.12 2.21 2x0sA1 VAL 746 HG13 0.14 0.00 0.05 -0.04 0.97 1.13 2x0sA1 VAL 746 HG23 0.13 0.11 0.02 -0.04 0.95 1.18 2x0sA1 LYS 747 H 0.02 0.26 -0.73 -0.55 8.42 7.41 2x0sA1 LYS 747 HA 0.01 0.08 0.58 -0.75 4.32 4.24 2x0sA1 LYS 747 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 2x0sA1 LYS 747 HB3 0.02 0.21 0.12 -0.04 1.79 2.10 2x0sA1 LYS 747 HG2 0.02 0.10 -0.07 -0.04 1.46 1.47 2x0sA1 LYS 747 HG3 0.01 -0.61 0.10 -0.04 1.46 0.92 2x0sA1 LYS 747 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 2x0sA1 LYS 747 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2x0sA1 LYS 747 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2x0sA1 LYS 747 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 2x0sA1 THR 748 H -0.00 0.26 -0.08 -0.55 8.28 7.90 2x0sA1 THR 748 HA -0.02 -0.02 0.29 -0.75 4.39 3.89 2x0sA1 THR 748 HB -0.04 0.07 0.10 -0.04 4.32 4.41 2x0sA1 THR 748 HG23 -0.02 0.07 0.04 -0.04 1.22 1.27 2x0sA1 ALA 749 H -0.11 0.71 -0.29 -0.55 8.40 8.17 2x0sA1 ALA 749 HA -0.22 0.03 0.42 -0.75 4.34 3.81 2x0sA1 ALA 749 HB3 -0.59 -0.00 0.02 -0.04 1.41 0.80 2x0sA1 GLU 750 H -0.08 0.49 -0.12 -0.55 8.60 8.35 2x0sA1 GLU 750 HA -0.02 0.02 0.50 -0.75 4.29 4.04 2x0sA1 GLU 750 HB2 0.02 0.50 0.32 -0.04 2.09 2.88 2x0sA1 GLU 750 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 2x0sA1 GLU 750 HG2 0.16 -0.04 0.09 -0.04 2.34 2.51 2x0sA1 GLU 750 HG3 0.08 -0.04 0.07 -0.04 2.34 2.42 2x0sA1 ALA 751 H -0.04 0.45 -0.45 -0.55 8.40 7.82 2x0sA1 ALA 751 HA -0.01 0.05 0.62 -0.75 4.34 4.25 2x0sA1 ALA 751 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 2x0sA1 VAL 752 H -0.05 0.58 0.07 -0.55 8.24 8.28 2x0sA1 VAL 752 HA -0.03 -0.03 0.37 -0.75 4.13 3.69 2x0sA1 VAL 752 HB -0.08 0.10 0.14 -0.04 2.12 2.23 2x0sA1 VAL 752 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2x0sA1 VAL 752 HG23 -0.04 0.05 0.10 -0.04 0.95 1.01 2x0sA1 ILE 753 H -0.06 0.56 -0.20 -0.55 8.25 8.00 2x0sA1 ILE 753 HA -0.03 0.15 0.46 -0.75 4.18 4.00 2x0sA1 ILE 753 HB -0.03 0.07 0.14 -0.04 1.89 2.03 2x0sA1 ILE 753 HG12 0.00 -0.13 0.08 -0.04 1.49 1.40 2x0sA1 ILE 753 HG13 -0.03 0.14 0.12 -0.04 1.21 1.40 2x0sA1 ILE 753 HG23 0.00 -0.01 -0.27 -0.04 0.93 0.61 2x0sA1 ILE 753 HD13 -0.07 -0.00 0.04 -0.04 0.88 0.80 2x0sA1 THR 754 H -0.02 0.37 -0.31 -0.55 8.28 7.77 2x0sA1 THR 754 HA -0.00 0.03 0.44 -0.75 4.39 4.10 2x0sA1 THR 754 HB -0.00 -0.08 0.03 -0.04 4.32 4.23 2x0sA1 THR 754 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 2x0sA1 LYS 755 H -0.01 0.72 0.05 -0.55 8.42 8.63 2x0sA1 LYS 755 HA -0.00 -0.00 0.44 -0.75 4.32 4.00 2x0sA1 LYS 755 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.80 2x0sA1 LYS 755 HB3 -0.01 0.16 0.08 -0.04 1.79 1.97 2x0sA1 LYS 755 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 2x0sA1 LYS 755 HG3 -0.01 0.14 -0.56 -0.04 1.46 0.99 2x0sA1 LYS 755 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2x0sA1 LYS 755 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.55 2x0sA1 LYS 755 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2x0sA1 LYS 755 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.89 2x0sA1 SER 756 H -0.01 0.47 -0.31 -0.55 8.46 8.06 2x0sA1 SER 756 HA -0.01 0.04 0.52 -0.75 4.49 4.29 2x0sA1 SER 756 HB2 -0.01 0.14 0.14 -0.04 3.95 4.17 2x0sA1 SER 756 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.93 2x0sA1 GLY 757 H -0.01 0.29 -0.50 -0.55 8.43 7.67 2x0sA1 GLY 757 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2x0sA1 GLY 757 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 2x0sA1 LYS 758 H -0.01 0.12 -0.60 -0.55 8.42 7.37 2x0sA1 LYS 758 HA -0.00 0.10 0.94 -0.75 4.32 4.61 2x0sA1 LYS 758 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.78 2x0sA1 LYS 758 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 2x0sA1 LYS 758 HG2 0.00 0.09 -0.20 -0.04 1.46 1.31 2x0sA1 LYS 758 HG3 -0.00 0.21 -0.19 -0.04 1.46 1.44 2x0sA1 LYS 758 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 2x0sA1 LYS 758 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2x0sA1 LYS 758 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 2x0sA1 LYS 758 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 2x0sA1 ARG 759 H -0.01 0.11 0.14 -0.55 8.46 8.16 2x0sA1 ARG 759 HA -0.04 0.09 0.35 -0.75 4.34 3.99 2x0sA1 ARG 759 HB2 -0.03 0.00 0.01 -0.04 1.90 1.84 2x0sA1 ARG 759 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.82 2x0sA1 ARG 759 HG2 -0.12 -0.02 -0.07 -0.04 1.67 1.42 2x0sA1 ARG 759 HG3 -0.33 0.02 -0.25 -0.04 1.67 1.08 2x0sA1 ARG 759 HD2 -0.07 0.00 0.04 -0.04 3.22 3.15 2x0sA1 ARG 759 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.06 2x0sA1 VAL 760 H -0.08 0.24 0.20 -0.55 8.24 8.05 2x0sA1 VAL 760 HA -0.00 0.12 0.52 -0.75 4.13 4.01 2x0sA1 VAL 760 HB 0.00 0.04 -0.24 -0.04 2.12 1.88 2x0sA1 VAL 760 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.70 2x0sA1 VAL 760 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 2x0sA1 HIS 761 H 0.17 0.24 0.14 -0.55 8.41 8.42 2x0sA1 HIS 761 HA 0.03 0.09 0.69 -0.75 4.63 4.68 2x0sA1 HIS 761 HB2 0.00 0.02 0.18 -0.04 3.26 3.42 2x0sA1 HIS 761 HB3 -0.04 0.07 -0.01 -0.04 3.20 3.17 2x0sA1 HIS 761 HD2 0.01 0.04 -0.01 -0.04 6.97 6.96 2x0sA1 HIS 761 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2x0sA1 TYR 762 H -0.19 0.13 0.27 -0.55 8.29 7.96 2x0sA1 TYR 762 HA 0.04 0.33 0.85 -0.75 4.56 5.04 2x0sA1 TYR 762 HB2 0.03 -0.07 0.06 -0.04 3.06 3.04 2x0sA1 TYR 762 HB3 0.00 0.00 -0.02 -0.04 2.98 2.93 2x0sA1 TYR 762 HD2 -0.00 0.08 -0.01 -0.04 7.15 7.18 2x0sA1 TYR 762 HE2 -0.02 -0.00 0.01 -0.04 6.85 6.80 2x0sA1 THR 763 H 0.19 0.35 0.32 -0.55 8.28 8.60 2x0sA1 THR 763 HA 0.04 0.13 0.63 -0.75 4.39 4.43 2x0sA1 THR 763 HB 0.21 0.02 -0.01 -0.04 4.32 4.51 2x0sA1 THR 763 HG23 0.03 0.02 -0.22 -0.04 1.22 1.01 2x0sA1 VAL 764 H 0.11 0.21 0.13 -0.55 8.24 8.14 2x0sA1 VAL 764 HA 0.14 0.32 1.10 -0.75 4.13 4.94 2x0sA1 VAL 764 HB 0.05 0.06 0.09 -0.04 2.12 2.28 2x0sA1 VAL 764 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.90 2x0sA1 VAL 764 HG23 0.16 -0.01 -0.05 -0.04 0.95 1.01 2x0sA1 GLY 765 H -0.13 0.59 0.39 -0.55 8.43 8.74 2x0sA1 GLY 765 HA2 -0.39 0.00 0.79 -0.51 4.01 3.90 2x0sA1 GLY 765 HA3 -1.70 0.05 0.23 -0.51 4.01 2.09 2x0sA1 THR 766 H -0.36 0.51 0.27 -0.55 8.28 8.16 2x0sA1 THR 766 HA -0.10 0.01 1.23 -0.75 4.39 4.77 2x0sA1 THR 766 HB -0.11 -0.02 -0.10 -0.04 4.32 4.04 2x0sA1 THR 766 HG23 -0.24 -0.01 -0.06 -0.04 1.22 0.87 2x0sA1 MET 767 H -0.03 0.32 0.13 -0.55 8.47 8.34 2x0sA1 MET 767 HA -0.03 0.24 0.77 -0.75 4.52 4.74 2x0sA1 MET 767 HB2 0.00 -0.06 0.15 -0.04 2.15 2.19 2x0sA1 MET 767 HB3 -0.02 -0.12 -0.07 -0.04 2.03 1.78 2x0sA1 MET 767 HG2 0.08 0.11 -0.09 -0.04 2.63 2.69 2x0sA1 MET 767 HG3 0.07 -0.01 -0.09 -0.04 2.56 2.49 2x0sA1 MET 767 HE3 0.06 -0.02 -0.01 -0.04 2.10 2.10 2x0sA1 ILE 768 H -0.27 0.86 0.31 -0.55 8.25 8.61 2x0sA1 ILE 768 HA -0.31 0.18 0.79 -0.75 4.18 4.08 2x0sA1 ILE 768 HB -0.87 -0.09 0.19 -0.04 1.89 1.08 2x0sA1 ILE 768 HG12 -0.74 0.01 -0.21 -0.04 1.49 0.50 2x0sA1 ILE 768 HG13 -1.32 0.04 -0.12 -0.04 1.21 -0.23 2x0sA1 ILE 768 HG23 -0.35 0.01 -0.19 -0.04 0.93 0.35 2x0sA1 ILE 768 HD13 -1.25 0.03 -0.15 -0.04 0.88 -0.54 2x0sA1 GLU 769 H -0.10 0.13 -0.04 -0.55 8.60 8.04 2x0sA1 GLU 769 HA -0.02 0.13 0.78 -0.75 4.29 4.43 2x0sA1 GLU 769 HB2 0.02 -0.00 -0.03 -0.04 2.09 2.03 2x0sA1 GLU 769 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2x0sA1 GLU 769 HG2 -0.03 -0.00 -0.13 -0.04 2.34 2.13 2x0sA1 GLU 769 HG3 -0.01 0.10 -0.05 -0.04 2.34 2.34 2x0sA1 VAL 770 H -0.06 0.07 0.07 -0.55 8.24 7.77 2x0sA1 VAL 770 HA -0.02 0.24 0.80 -0.75 4.13 4.40 2x0sA1 VAL 770 HB -0.02 0.07 0.08 -0.04 2.12 2.20 2x0sA1 VAL 770 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.82 2x0sA1 VAL 770 HG23 -0.05 -0.05 -0.03 -0.04 0.95 0.79 2x0sA1 PRO 771 HA -0.02 0.10 0.33 -0.51 4.44 4.34 2x0sA1 PRO 771 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2x0sA1 PRO 771 HB3 -0.02 0.11 0.05 -0.04 2.02 2.12 2x0sA1 PRO 771 HG2 -0.02 0.14 -0.09 -0.04 2.03 2.02 2x0sA1 PRO 771 HG3 -0.02 0.07 -0.04 -0.04 2.03 1.99 2x0sA1 PRO 771 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 2x0sA1 PRO 771 HD3 -0.02 0.23 0.26 -0.04 3.65 4.08 2x0sA1 ARG 772 H -0.03 0.12 -0.23 -0.55 8.46 7.77 2x0sA1 ARG 772 HA -0.02 0.08 0.33 -0.75 4.34 3.99 2x0sA1 ARG 772 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 2x0sA1 ARG 772 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.75 2x0sA1 ARG 772 HG2 -0.03 0.13 -0.17 -0.04 1.67 1.56 2x0sA1 ARG 772 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2x0sA1 ARG 772 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2x0sA1 ARG 772 HD3 -0.02 -0.02 -0.12 -0.04 3.22 3.02 2x0sA1 ALA 773 H -0.06 0.16 -0.30 -0.55 8.40 7.66 2x0sA1 ALA 773 HA -0.08 0.07 0.31 -0.75 4.34 3.88 2x0sA1 ALA 773 HB3 -0.15 0.06 0.08 -0.04 1.41 1.36 2x0sA1 ALA 774 H -0.06 0.22 -0.32 -0.55 8.40 7.70 2x0sA1 ALA 774 HA -0.02 0.03 0.31 -0.75 4.34 3.90 2x0sA1 ALA 774 HB3 0.02 0.08 0.06 -0.04 1.41 1.53 2x0sA1 VAL 775 H -0.01 0.41 -0.03 -0.55 8.24 8.06 2x0sA1 VAL 775 HA 0.02 0.06 0.34 -0.75 4.13 3.80 2x0sA1 VAL 775 HB -0.00 0.00 0.13 -0.04 2.12 2.21 2x0sA1 VAL 775 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 2x0sA1 VAL 775 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 2x0sA1 THR 776 H -0.01 0.63 -0.21 -0.55 8.28 8.13 2x0sA1 THR 776 HA 0.01 0.11 0.77 -0.75 4.39 4.53 2x0sA1 THR 776 HB -0.00 -0.16 0.24 -0.04 4.32 4.35 2x0sA1 THR 776 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2x0sA1 ALA 777 H 0.03 0.48 -0.53 -0.55 8.40 7.83 2x0sA1 ALA 777 HA -0.00 0.02 0.20 -0.75 4.34 3.80 2x0sA1 ALA 777 HB3 0.13 0.04 0.17 -0.04 1.41 1.71 2x0sA1 ASP 778 H 0.05 0.08 -0.46 -0.55 8.40 7.52 2x0sA1 ASP 778 HA 0.07 0.23 0.15 -0.75 4.63 4.33 2x0sA1 ASP 778 HB2 0.03 0.05 -0.05 -0.04 2.71 2.70 2x0sA1 ASP 778 HB3 0.04 0.08 -0.01 -0.04 2.70 2.77 2x0sA1 SER 779 H 0.03 0.12 -0.04 -0.55 8.46 8.02 2x0sA1 SER 779 HA 0.02 0.13 0.49 -0.75 4.49 4.37 2x0sA1 SER 779 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2x0sA1 SER 779 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 2x0sA1 ILE 780 H 0.02 0.47 -0.14 -0.55 8.25 8.05 2x0sA1 ILE 780 HA 0.01 -0.07 0.34 -0.75 4.18 3.70 2x0sA1 ILE 780 HB -0.04 0.20 -0.07 -0.04 1.89 1.94 2x0sA1 ILE 780 HG12 -0.04 -0.27 -0.12 -0.04 1.49 1.02 2x0sA1 ILE 780 HG13 -0.03 0.36 -0.01 -0.04 1.21 1.49 2x0sA1 ILE 780 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2x0sA1 ILE 780 HD13 -0.12 0.03 -0.23 -0.04 0.88 0.52 2x0sA1 ALA 781 H 0.12 0.31 -0.75 -0.55 8.40 7.53 2x0sA1 ALA 781 HA 0.23 -0.00 0.41 -0.75 4.34 4.22 2x0sA1 ALA 781 HB3 0.07 0.08 0.17 -0.04 1.41 1.69 2x0sA1 GLN 782 H 0.04 0.45 -0.24 -0.55 8.47 8.18 2x0sA1 GLN 782 HA 0.02 0.11 0.20 -0.75 4.36 3.93 2x0sA1 GLN 782 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2x0sA1 GLN 782 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2x0sA1 GLN 782 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 2x0sA1 GLN 782 HG3 0.02 0.08 0.10 -0.04 2.39 2.55 2x0sA1 GLN 782 HE21 0.01 -0.11 0.01 -0.04 6.97 6.84 2x0sA1 GLN 782 HE22 0.02 0.10 -0.04 -0.04 7.69 7.73 2x0sA1 LYS 783 H 0.03 0.15 -0.33 -0.55 8.42 7.71 2x0sA1 LYS 783 HA 0.01 0.20 0.82 -0.75 4.32 4.60 2x0sA1 LYS 783 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 2x0sA1 LYS 783 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 2x0sA1 LYS 783 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2x0sA1 LYS 783 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 2x0sA1 LYS 783 HD2 0.01 -0.06 0.08 -0.04 1.69 1.69 2x0sA1 LYS 783 HD3 0.01 0.14 0.07 -0.04 1.68 1.87 2x0sA1 LYS 783 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2x0sA1 LYS 783 HE3 0.01 -0.06 0.02 -0.04 2.99 2.93 2x0sA1 ALA 784 H 0.04 0.37 -0.32 -0.55 8.40 7.94 2x0sA1 ALA 784 HA -0.03 0.10 0.68 -0.75 4.34 4.33 2x0sA1 ALA 784 HB3 0.12 -0.03 0.08 -0.04 1.41 1.54 2x0sA1 ASP 785 H -0.17 0.01 0.46 -0.55 8.40 8.15 2x0sA1 ASP 785 HA 0.03 0.25 0.97 -0.75 4.63 5.13 2x0sA1 ASP 785 HB2 0.11 0.11 -0.03 -0.04 2.71 2.85 2x0sA1 ASP 785 HB3 0.17 -0.05 0.08 -0.04 2.70 2.87 2x0sA1 PHE 786 H -0.23 0.03 0.26 -0.55 8.34 7.84 2x0sA1 PHE 786 HA -0.02 0.24 0.43 -0.75 4.62 4.52 2x0sA1 PHE 786 HB2 0.14 0.06 -0.03 -0.04 3.15 3.28 2x0sA1 PHE 786 HB3 0.08 0.15 -0.01 -0.04 3.06 3.24 2x0sA1 PHE 786 HD2 0.12 0.05 -0.58 -0.04 7.28 6.82 2x0sA1 PHE 786 HE2 0.09 0.03 -0.44 -0.04 7.38 7.02 2x0sA1 PHE 786 HZ 0.08 0.07 -0.73 -0.04 7.32 6.69 2x0sA1 PHE 787 H 0.32 0.75 0.36 -0.55 8.34 9.22 2x0sA1 PHE 787 HA -0.04 0.26 1.01 -0.75 4.62 5.09 2x0sA1 PHE 787 HB2 0.19 0.01 0.12 -0.04 3.15 3.43 2x0sA1 PHE 787 HB3 -0.31 -0.08 -0.11 -0.04 3.06 2.52 2x0sA1 PHE 787 HD2 -0.02 0.16 -0.34 -0.04 7.28 7.04 2x0sA1 PHE 787 HE2 -0.03 0.02 -0.14 -0.04 7.38 7.19 2x0sA1 PHE 787 HZ -0.03 0.08 -0.16 -0.04 7.32 7.17 2x0sA1 SER 788 H 0.17 0.47 0.16 -0.55 8.46 8.72 2x0sA1 SER 788 HA 0.24 0.26 0.78 -0.75 4.49 5.01 2x0sA1 SER 788 HB2 0.34 0.06 -0.15 -0.04 3.95 4.16 2x0sA1 SER 788 HB3 0.17 -0.18 -0.11 -0.04 3.93 3.77 2x0sA1 PHE 789 H 0.39 0.73 0.31 -0.55 8.34 9.22 2x0sA1 PHE 789 HA 0.03 0.14 0.98 -0.75 4.62 5.01 2x0sA1 PHE 789 HB2 0.03 0.06 0.29 -0.04 3.15 3.49 2x0sA1 PHE 789 HB3 0.02 -0.10 0.09 -0.04 3.06 3.03 2x0sA1 PHE 789 HD2 0.05 0.13 -0.02 -0.04 7.28 7.40 2x0sA1 PHE 789 HE2 0.15 0.03 -0.04 -0.04 7.38 7.47 2x0sA1 PHE 789 HZ 0.23 0.07 -0.13 -0.04 7.32 7.45 2x0sA1 GLY 790 H 0.01 0.65 0.14 -0.55 8.43 8.68 2x0sA1 GLY 790 HA2 0.10 0.13 0.46 -0.51 4.01 4.20 2x0sA1 GLY 790 HA3 0.06 -0.04 0.32 -0.51 4.01 3.83 2x0sA1 THR 791 H 0.13 0.43 -0.63 -0.55 8.28 7.66 2x0sA1 THR 791 HA 0.02 0.05 0.14 -0.75 4.39 3.84 2x0sA1 THR 791 HB -0.34 0.02 -0.04 -0.04 4.32 3.91 2x0sA1 THR 791 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 2x0sA1 ASN 792 H 0.15 0.05 -0.64 -0.55 8.53 7.55 2x0sA1 ASN 792 HA 0.31 0.16 0.74 -0.75 4.76 5.21 2x0sA1 ASN 792 HB2 0.20 -0.04 0.16 -0.04 2.88 3.16 2x0sA1 ASN 792 HB3 0.15 -0.10 0.21 -0.04 2.79 3.01 2x0sA1 ASN 792 HD21 0.07 0.02 0.01 -0.04 7.03 7.09 2x0sA1 ASN 792 HD22 0.10 -0.03 0.05 -0.04 7.74 7.82 2x0sA1 ASP 793 H 0.12 0.15 0.20 -0.55 8.40 8.32 2x0sA1 ASP 793 HA 0.12 0.02 0.45 -0.75 4.63 4.47 2x0sA1 ASP 793 HB2 0.06 0.03 0.20 -0.04 2.71 2.96 2x0sA1 ASP 793 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 2x0sA1 LEU 794 H 0.05 0.52 -0.23 -0.55 8.37 8.17 2x0sA1 LEU 794 HA 0.01 0.31 0.37 -0.75 4.35 4.29 2x0sA1 LEU 794 HB2 0.01 -0.06 -0.03 -0.04 1.64 1.53 2x0sA1 LEU 794 HB3 0.02 -0.09 -0.24 -0.04 1.64 1.29 2x0sA1 LEU 794 HG -0.01 -0.02 -0.08 -0.04 1.64 1.49 2x0sA1 LEU 794 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.55 2x0sA1 LEU 794 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 2x0sA1 THR 795 H 0.03 0.53 -0.70 -0.55 8.28 7.59 2x0sA1 THR 795 HA -0.14 0.08 0.74 -0.75 4.39 4.32 2x0sA1 THR 795 HB -0.25 0.14 0.21 -0.04 4.32 4.38 2x0sA1 THR 795 HG23 -0.57 -0.03 -0.08 -0.04 1.22 0.50 2x0sA1 GLN 796 H 0.12 0.40 0.04 -0.55 8.47 8.48 2x0sA1 GLN 796 HA 0.27 0.06 0.55 -0.75 4.36 4.48 2x0sA1 GLN 796 HB2 0.14 0.11 0.25 -0.04 2.15 2.60 2x0sA1 GLN 796 HB3 0.18 0.00 0.09 -0.04 2.02 2.25 2x0sA1 GLN 796 HG2 0.56 0.01 0.16 -0.04 2.40 3.09 2x0sA1 GLN 796 HG3 0.45 0.19 0.11 -0.04 2.39 3.10 2x0sA1 GLN 796 HE21 0.07 -0.02 0.02 -0.04 6.97 7.00 2x0sA1 GLN 796 HE22 0.15 -0.04 -0.09 -0.04 7.69 7.67 2x0sA1 MET 797 H 0.03 0.49 0.05 -0.55 8.47 8.49 2x0sA1 MET 797 HA -0.00 0.10 0.65 -0.75 4.52 4.52 2x0sA1 MET 797 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 2x0sA1 MET 797 HB3 -0.01 -0.01 0.06 -0.04 2.03 2.04 2x0sA1 MET 797 HG2 0.03 -0.05 -0.03 -0.04 2.63 2.54 2x0sA1 MET 797 HG3 0.03 0.19 0.04 -0.04 2.56 2.77 2x0sA1 MET 797 HE3 0.02 -0.02 -0.20 -0.04 2.10 1.86 2x0sA1 GLY 798 H -0.05 0.28 -0.27 -0.55 8.43 7.85 2x0sA1 GLY 798 HA2 -0.06 0.00 0.41 -0.51 4.01 3.85 2x0sA1 GLY 798 HA3 -0.08 0.12 0.36 -0.51 4.01 3.90 2x0sA1 CYS 799 H -0.20 0.23 -0.48 -0.55 8.50 7.49 2x0sA1 CYS 799 HA -0.33 0.16 0.72 -0.75 4.58 4.39 2x0sA1 CYS 799 HB2 -0.56 0.20 0.15 -0.04 2.97 2.72 2x0sA1 CYS 799 HB3 -1.54 -0.06 -0.00 -0.04 2.97 1.32 2x0sA1 GLY 800 H -0.18 0.16 -0.25 -0.55 8.43 7.61 2x0sA1 GLY 800 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 2x0sA1 GLY 800 HA3 -0.10 0.09 0.59 -0.51 4.01 4.08 2x0sA1 PHE 801 H 0.04 0.33 0.19 -0.55 8.34 8.34 2x0sA1 PHE 801 HA 0.17 0.18 0.88 -0.75 4.62 5.11 2x0sA1 PHE 801 HB2 0.31 -0.04 0.07 -0.04 3.15 3.46 2x0sA1 PHE 801 HB3 0.28 -0.06 -0.12 -0.04 3.06 3.12 2x0sA1 PHE 801 HD2 0.05 0.06 -0.16 -0.04 7.28 7.18 2x0sA1 PHE 801 HE2 -0.22 -0.00 -0.05 -0.04 7.38 7.07 2x0sA1 PHE 801 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.18 2x0sA1 SER 802 H 0.24 0.27 0.03 -0.55 8.46 8.45 2x0sA1 SER 802 HA 0.10 0.08 0.67 -0.75 4.49 4.59 2x0sA1 SER 802 HB2 0.08 0.08 0.07 -0.04 3.95 4.14 2x0sA1 SER 802 HB3 0.10 0.04 0.17 -0.04 3.93 4.20 2x0sA1 ARG 803 H -0.04 0.22 0.13 -0.55 8.46 8.22 2x0sA1 ARG 803 HA -0.34 0.06 -0.01 -0.75 4.34 3.29 2x0sA1 ARG 803 HB2 -0.74 0.05 0.12 -0.04 1.90 1.29 2x0sA1 ARG 803 HB3 -0.30 -0.03 0.12 -0.04 1.80 1.55 2x0sA1 ARG 803 HG2 -0.43 0.03 -0.21 -0.04 1.67 1.02 2x0sA1 ARG 803 HG3 -1.29 -0.01 -0.01 -0.04 1.67 0.33 2x0sA1 ARG 803 HD2 -0.65 -0.01 0.01 -0.04 3.22 2.53 2x0sA1 ARG 803 HD3 -0.30 0.01 -0.03 -0.04 3.22 2.86 2x0sA1 ASP 804 H -0.09 0.07 -0.14 -0.55 8.40 7.68 2x0sA1 ASP 804 HA -0.10 0.08 0.27 -0.75 4.63 4.12 2x0sA1 ASP 804 HB2 -0.03 0.04 -0.02 -0.04 2.71 2.66 2x0sA1 ASP 804 HB3 -0.05 0.06 0.13 -0.04 2.70 2.80 2x0sA1 ASP 805 H -0.02 0.70 -0.45 -0.55 8.40 8.08 2x0sA1 ASP 805 HA 0.02 0.21 0.95 -0.75 4.63 5.06 2x0sA1 ASP 805 HB2 0.09 0.06 0.09 -0.04 2.71 2.90 2x0sA1 ASP 805 HB3 0.09 -0.00 0.11 -0.04 2.70 2.87 2x0sA1 ALA 806 H -0.09 0.44 -0.01 -0.55 8.40 8.20 2x0sA1 ALA 806 HA -0.16 0.11 0.43 -0.75 4.34 3.97 2x0sA1 ALA 806 HB3 -0.46 0.00 0.09 -0.04 1.41 1.00 2x0sA1 GLY 807 H -0.08 0.19 -0.76 -0.55 8.43 7.23 2x0sA1 GLY 807 HA2 -0.13 0.01 0.35 -0.51 4.01 3.73 2x0sA1 GLY 807 HA3 -0.06 0.12 0.28 -0.51 4.01 3.83 2x0sA1 PRO 808 HA 0.04 0.06 0.32 -0.51 4.44 4.36 2x0sA1 PRO 808 HB2 0.32 0.01 -0.03 -0.04 2.28 2.53 2x0sA1 PRO 808 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 2x0sA1 PRO 808 HG2 0.13 0.10 0.11 -0.04 2.03 2.33 2x0sA1 PRO 808 HG3 0.06 0.03 0.11 -0.04 2.03 2.19 2x0sA1 PRO 808 HD2 0.07 0.32 0.08 -0.04 3.68 4.11 2x0sA1 PRO 808 HD3 0.02 0.09 0.16 -0.04 3.65 3.88 2x0sA1 PHE 809 H -0.18 0.11 -0.61 -0.55 8.34 7.11 2x0sA1 PHE 809 HA 0.02 0.24 1.10 -0.75 4.62 5.23 2x0sA1 PHE 809 HB2 0.03 -0.01 -0.00 -0.04 3.15 3.13 2x0sA1 PHE 809 HB3 0.01 0.06 -0.19 -0.04 3.06 2.90 2x0sA1 PHE 809 HD2 0.41 -0.03 -0.12 -0.04 7.28 7.50 2x0sA1 PHE 809 HE2 -0.16 0.07 -0.04 -0.04 7.38 7.20 2x0sA1 PHE 809 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.16 2x0sA1 LEU 810 H -0.85 0.54 0.20 -0.55 8.37 7.71 2x0sA1 LEU 810 HA 0.05 0.00 0.42 -0.75 4.35 4.07 2x0sA1 LEU 810 HB2 -0.51 0.40 0.27 -0.04 1.64 1.75 2x0sA1 LEU 810 HB3 -0.19 -0.02 0.02 -0.04 1.64 1.41 2x0sA1 LEU 810 HG -0.78 0.01 0.08 -0.04 1.64 0.90 2x0sA1 LEU 810 HD13 -0.16 -0.02 0.00 -0.04 0.93 0.71 2x0sA1 LEU 810 HD23 -0.23 -0.01 0.07 -0.04 0.89 0.68 2x0sA1 ARG 811 H -0.08 0.33 -0.06 -0.55 8.46 8.09 2x0sA1 ARG 811 HA 0.00 0.02 0.36 -0.75 4.34 3.97 2x0sA1 ARG 811 HB2 0.02 0.05 -0.04 -0.04 1.90 1.89 2x0sA1 ARG 811 HB3 0.01 0.03 0.03 -0.04 1.80 1.82 2x0sA1 ARG 811 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 2x0sA1 ARG 811 HG3 -0.07 -0.09 0.14 -0.04 1.67 1.61 2x0sA1 ARG 811 HD2 -0.04 0.52 0.05 -0.04 3.22 3.71 2x0sA1 ARG 811 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2x0sA1 HIS 812 H 0.13 0.12 -0.56 -0.55 8.41 7.56 2x0sA1 HIS 812 HA -0.00 0.05 0.47 -0.75 4.63 4.40 2x0sA1 HIS 812 HB2 -0.01 0.03 0.13 -0.04 3.26 3.37 2x0sA1 HIS 812 HB3 -0.05 0.14 0.22 -0.04 3.20 3.47 2x0sA1 HIS 812 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 2x0sA1 HIS 812 HE1 -0.06 -0.00 -0.01 -0.04 7.75 7.64 2x0sA1 TYR 813 H 0.19 0.61 0.11 -0.55 8.29 8.66 2x0sA1 TYR 813 HA 0.03 -0.01 0.44 -0.75 4.56 4.26 2x0sA1 TYR 813 HB2 0.08 0.17 0.26 -0.04 3.06 3.52 2x0sA1 TYR 813 HB3 0.19 -0.17 0.04 -0.04 2.98 3.01 2x0sA1 TYR 813 HD2 0.15 -0.05 -0.13 -0.04 7.15 7.08 2x0sA1 TYR 813 HE2 0.51 -0.00 -0.04 -0.04 6.85 7.27 2x0sA1 GLY 814 H 0.12 0.48 -0.30 -0.55 8.43 8.18 2x0sA1 GLY 814 HA2 0.09 0.14 0.27 -0.51 4.01 4.00 2x0sA1 GLY 814 HA3 0.05 0.02 0.26 -0.51 4.01 3.83 2x0sA1 ASN 815 H -0.04 0.34 -0.39 -0.55 8.53 7.90 2x0sA1 ASN 815 HA -0.02 0.07 0.41 -0.75 4.76 4.47 2x0sA1 ASN 815 HB2 -0.15 0.16 0.24 -0.04 2.88 3.09 2x0sA1 ASN 815 HB3 -0.10 -0.03 -0.03 -0.04 2.79 2.59 2x0sA1 ASN 815 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 2x0sA1 ASN 815 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 2x0sA1 LEU 816 H -0.16 0.00 0.06 -0.55 8.37 7.72 2x0sA1 LEU 816 HA -0.06 0.07 0.46 -0.75 4.35 4.07 2x0sA1 LEU 816 HB2 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2x0sA1 LEU 816 HB3 -0.12 -0.04 0.07 -0.04 1.64 1.51 2x0sA1 LEU 816 HG -0.27 0.00 0.24 -0.04 1.64 1.58 2x0sA1 LEU 816 HD13 -0.01 -0.05 0.00 -0.04 0.93 0.83 2x0sA1 LEU 816 HD23 -0.46 -0.04 -0.08 -0.04 0.89 0.27 2x0sA1 GLY 817 H 0.01 0.32 -0.43 -0.55 8.43 7.79 2x0sA1 GLY 817 HA2 0.04 0.12 0.01 -0.51 4.01 3.67 2x0sA1 GLY 817 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 2x0sA1 ILE 818 H 0.13 0.29 -0.01 -0.55 8.25 8.12 2x0sA1 ILE 818 HA -0.03 0.15 0.67 -0.75 4.18 4.21 2x0sA1 ILE 818 HB 0.29 -0.23 0.17 -0.04 1.89 2.08 2x0sA1 ILE 818 HG12 0.31 0.04 0.05 -0.04 1.49 1.86 2x0sA1 ILE 818 HG13 0.77 -0.04 0.02 -0.04 1.21 1.93 2x0sA1 ILE 818 HG23 -0.27 -0.00 -0.05 -0.04 0.93 0.57 2x0sA1 ILE 818 HD13 0.09 0.03 -0.13 -0.04 0.88 0.83 2x0sA1 TYR 819 H 0.23 0.04 -0.02 -0.55 8.29 7.99 2x0sA1 TYR 819 HA 0.01 0.12 0.71 -0.75 4.56 4.65 2x0sA1 TYR 819 HB2 0.00 -0.04 -0.03 -0.04 3.06 2.96 2x0sA1 TYR 819 HB3 -0.00 0.04 -0.03 -0.04 2.98 2.95 2x0sA1 TYR 819 HD2 -0.09 -0.03 0.03 -0.04 7.15 7.03 2x0sA1 TYR 819 HE2 -0.11 -0.01 -0.00 -0.04 6.85 6.69 2x0sA1 ALA 820 H 0.07 0.15 0.08 -0.55 8.40 8.16 2x0sA1 ALA 820 HA 0.04 0.16 0.28 -0.75 4.34 4.07 2x0sA1 ALA 820 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2x0sA1 GLN 821 H 0.10 0.02 -0.52 -0.55 8.47 7.52 2x0sA1 GLN 821 HA 0.04 0.10 0.52 -0.75 4.36 4.27 2x0sA1 GLN 821 HB2 0.01 -0.03 -0.13 -0.04 2.15 1.95 2x0sA1 GLN 821 HB3 0.01 0.20 -0.08 -0.04 2.02 2.11 2x0sA1 GLN 821 HG2 0.04 -0.15 -0.36 -0.04 2.40 1.89 2x0sA1 GLN 821 HG3 0.03 0.00 -0.11 -0.04 2.39 2.27 2x0sA1 GLN 821 HE21 0.02 0.02 -0.08 -0.04 6.97 6.89 2x0sA1 GLN 821 HE22 0.02 -0.01 -0.13 -0.04 7.69 7.53 2x0sA1 ASP 822 H 0.02 0.21 0.04 -0.55 8.40 8.13 2x0sA1 ASP 822 HA -0.01 0.07 0.40 -0.75 4.63 4.34 2x0sA1 ASP 822 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 2x0sA1 ASP 822 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2x0sA1 PRO 823 HA -0.01 0.44 0.41 -0.51 4.44 4.78 2x0sA1 PRO 823 HB2 -0.29 -0.03 0.07 -0.04 2.28 1.99 2x0sA1 PRO 823 HB3 -0.17 0.03 0.16 -0.04 2.02 1.99 2x0sA1 PRO 823 HG2 -0.35 -0.00 -0.05 -0.04 2.03 1.58 2x0sA1 PRO 823 HG3 -0.51 0.06 0.04 -0.04 2.03 1.58 2x0sA1 PRO 823 HD2 -0.12 0.03 0.18 -0.04 3.68 3.73 2x0sA1 PRO 823 HD3 -0.18 0.16 0.06 -0.04 3.65 3.65 2x0sA1 PHE 824 H 0.11 0.03 -0.68 -0.55 8.34 7.24 2x0sA1 PHE 824 HA 0.11 0.15 0.73 -0.75 4.62 4.86 2x0sA1 PHE 824 HB2 -0.05 0.01 -0.03 -0.04 3.15 3.04 2x0sA1 PHE 824 HB3 -0.03 -0.02 0.07 -0.04 3.06 3.04 2x0sA1 PHE 824 HD2 0.01 -0.02 0.01 -0.04 7.28 7.23 2x0sA1 PHE 824 HE2 0.07 0.02 -0.03 -0.04 7.38 7.41 2x0sA1 PHE 824 HZ 0.16 0.12 -0.03 -0.04 7.32 7.53 2x0sA1 GLN 825 H 0.02 0.65 -0.10 -0.55 8.47 8.49 2x0sA1 GLN 825 HA -0.16 0.11 0.80 -0.75 4.36 4.35 2x0sA1 GLN 825 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.06 2x0sA1 GLN 825 HB3 -0.03 0.05 -0.06 -0.04 2.02 1.95 2x0sA1 GLN 825 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.32 2x0sA1 GLN 825 HG3 -0.05 0.01 -0.02 -0.04 2.39 2.29 2x0sA1 GLN 825 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.81 2x0sA1 GLN 825 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 2x0sA1 SER 826 H 0.02 0.40 0.03 -0.55 8.46 8.36 2x0sA1 SER 826 HA 0.16 0.12 0.78 -0.75 4.49 4.80 2x0sA1 SER 826 HB2 0.04 0.02 -0.16 -0.04 3.95 3.81 2x0sA1 SER 826 HB3 0.03 0.04 -0.07 -0.04 3.93 3.89 2x0sA1 ILE 827 H 0.14 0.10 0.03 -0.55 8.25 7.97 2x0sA1 ILE 827 HA -0.15 0.07 0.09 -0.75 4.18 3.43 2x0sA1 ILE 827 HB -0.17 0.01 0.06 -0.04 1.89 1.75 2x0sA1 ILE 827 HG12 -0.31 -0.01 -0.16 -0.04 1.49 0.97 2x0sA1 ILE 827 HG13 -0.50 0.01 -0.03 -0.04 1.21 0.65 2x0sA1 ILE 827 HG23 -0.54 0.00 -0.35 -0.04 0.93 0.00 2x0sA1 ILE 827 HD13 -0.23 0.01 -0.11 -0.04 0.88 0.51 2x0sA1 ASP 828 H -0.14 0.15 0.16 -0.55 8.40 8.02 2x0sA1 ASP 828 HA -0.02 0.15 0.71 -0.75 4.63 4.72 2x0sA1 ASP 828 HB2 -0.01 0.13 0.22 -0.04 2.71 3.01 2x0sA1 ASP 828 HB3 -0.09 -0.07 0.30 -0.04 2.70 2.79 2x0sA1 GLN 829 H -0.10 0.31 0.18 -0.55 8.47 8.31 2x0sA1 GLN 829 HA -0.44 0.03 0.22 -0.75 4.36 3.42 2x0sA1 GLN 829 HB2 -0.10 0.02 0.13 -0.04 2.15 2.16 2x0sA1 GLN 829 HB3 -0.08 0.08 -0.04 -0.04 2.02 1.94 2x0sA1 GLN 829 HG2 -1.10 -0.01 -0.03 -0.04 2.40 1.23 2x0sA1 GLN 829 HG3 -0.47 0.01 -0.10 -0.04 2.39 1.79 2x0sA1 GLN 829 HE21 0.05 0.06 -0.04 -0.04 6.97 7.00 2x0sA1 GLN 829 HE22 -0.09 -0.05 -0.09 -0.04 7.69 7.42 2x0sA1 GLU 830 H -0.04 0.07 -0.06 -0.55 8.60 8.02 2x0sA1 GLU 830 HA 0.00 0.15 0.35 -0.75 4.29 4.04 2x0sA1 GLU 830 HB2 -0.01 0.03 0.10 -0.04 2.09 2.18 2x0sA1 GLU 830 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.91 2x0sA1 GLU 830 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.28 2x0sA1 GLU 830 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2x0sA1 GLY 831 H -0.03 -0.01 -0.38 -0.55 8.43 7.46 2x0sA1 GLY 831 HA2 -0.01 0.27 0.84 -0.51 4.01 4.60 2x0sA1 GLY 831 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 2x0sA1 ILE 832 H -0.06 0.10 0.14 -0.55 8.25 7.88 2x0sA1 ILE 832 HA -0.05 0.06 0.44 -0.75 4.18 3.88 2x0sA1 ILE 832 HB -0.15 0.02 0.16 -0.04 1.89 1.88 2x0sA1 ILE 832 HG12 -0.11 -0.05 0.16 -0.04 1.49 1.46 2x0sA1 ILE 832 HG13 -0.17 0.02 0.11 -0.04 1.21 1.12 2x0sA1 ILE 832 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.64 2x0sA1 ILE 832 HD13 -0.10 0.04 0.03 -0.04 0.88 0.81 2x0sA1 GLY 833 H -0.14 0.55 -0.17 -0.55 8.43 8.12 2x0sA1 GLY 833 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 2x0sA1 GLY 833 HA3 -0.16 0.18 0.21 -0.51 4.01 3.73 2x0sA1 GLU 834 H 0.02 0.21 -0.39 -0.55 8.60 7.89 2x0sA1 GLU 834 HA 0.08 0.04 0.42 -0.75 4.29 4.07 2x0sA1 GLU 834 HB2 0.03 0.18 0.15 -0.04 2.09 2.40 2x0sA1 GLU 834 HB3 0.02 0.06 0.19 -0.04 1.99 2.22 2x0sA1 GLU 834 HG2 0.02 0.01 0.04 -0.04 2.34 2.36 2x0sA1 GLU 834 HG3 0.03 -0.06 -0.14 -0.04 2.34 2.12 2x0sA1 LEU 835 H 0.03 0.44 -0.11 -0.55 8.37 8.18 2x0sA1 LEU 835 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 2x0sA1 LEU 835 HB2 0.03 0.35 0.17 -0.04 1.64 2.15 2x0sA1 LEU 835 HB3 0.05 -0.10 -0.06 -0.04 1.64 1.50 2x0sA1 LEU 835 HG 0.00 0.08 0.03 -0.04 1.64 1.71 2x0sA1 LEU 835 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 2x0sA1 LEU 835 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2x0sA1 VAL 836 H 0.09 0.41 -0.18 -0.55 8.24 8.02 2x0sA1 VAL 836 HA 0.29 -0.05 0.52 -0.75 4.13 4.13 2x0sA1 VAL 836 HB 0.15 0.19 0.12 -0.04 2.12 2.54 2x0sA1 VAL 836 HG13 -0.38 -0.01 -0.13 -0.04 0.97 0.41 2x0sA1 VAL 836 HG23 0.11 0.07 0.03 -0.04 0.95 1.12 2x0sA1 ARG 837 H 0.11 0.90 0.05 -0.55 8.46 8.97 2x0sA1 ARG 837 HA -0.02 0.04 0.46 -0.75 4.34 4.07 2x0sA1 ARG 837 HB2 0.09 0.00 0.09 -0.04 1.90 2.04 2x0sA1 ARG 837 HB3 0.06 0.10 0.23 -0.04 1.80 2.15 2x0sA1 ARG 837 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 2x0sA1 ARG 837 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 2x0sA1 ARG 837 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 2x0sA1 ARG 837 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 2x0sA1 ILE 838 H 0.06 0.81 -0.08 -0.55 8.25 8.50 2x0sA1 ILE 838 HA 0.04 -0.02 0.27 -0.75 4.18 3.71 2x0sA1 ILE 838 HB 0.06 0.11 0.12 -0.04 1.89 2.14 2x0sA1 ILE 838 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 2x0sA1 ILE 838 HG13 0.04 -0.01 0.01 -0.04 1.21 1.20 2x0sA1 ILE 838 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 2x0sA1 ILE 838 HD13 0.03 0.07 -0.30 -0.04 0.88 0.64 2x0sA1 ALA 839 H 0.14 0.54 -0.08 -0.55 8.40 8.44 2x0sA1 ALA 839 HA 0.15 0.05 0.53 -0.75 4.34 4.32 2x0sA1 ALA 839 HB3 0.32 -0.03 0.13 -0.04 1.41 1.79 2x0sA1 VAL 840 H 0.17 0.71 -0.05 -0.55 8.24 8.51 2x0sA1 VAL 840 HA 0.19 -0.06 0.24 -0.75 4.13 3.75 2x0sA1 VAL 840 HB -0.02 0.12 0.14 -0.04 2.12 2.31 2x0sA1 VAL 840 HG13 -0.05 0.05 -0.14 -0.04 0.97 0.79 2x0sA1 VAL 840 HG23 -0.12 -0.01 -0.05 -0.04 0.95 0.73 2x0sA1 THR 841 H 0.05 0.46 -0.21 -0.55 8.28 8.03 2x0sA1 THR 841 HA 0.01 0.10 0.43 -0.75 4.39 4.17 2x0sA1 THR 841 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 2x0sA1 THR 841 HG23 -0.00 0.09 0.03 -0.04 1.22 1.29 2x0sA1 LYS 842 H 0.06 0.54 0.06 -0.55 8.42 8.52 2x0sA1 LYS 842 HA 0.03 -0.02 0.40 -0.75 4.32 3.98 2x0sA1 LYS 842 HB2 0.08 0.06 0.12 -0.04 1.87 2.09 2x0sA1 LYS 842 HB3 0.05 -0.20 -0.00 -0.04 1.79 1.60 2x0sA1 LYS 842 HG2 0.03 -0.06 0.09 -0.04 1.46 1.48 2x0sA1 LYS 842 HG3 0.05 0.31 0.13 -0.04 1.46 1.91 2x0sA1 LYS 842 HD2 0.04 0.01 0.09 -0.04 1.69 1.79 2x0sA1 LYS 842 HD3 0.03 -0.12 0.07 -0.04 1.68 1.62 2x0sA1 LYS 842 HE2 0.02 -0.04 0.05 -0.04 2.99 2.98 2x0sA1 LYS 842 HE3 0.03 -0.00 0.06 -0.04 2.99 3.04 2x0sA1 GLY 843 H 0.13 0.59 -0.12 -0.55 8.43 8.48 2x0sA1 GLY 843 HA2 0.08 -0.03 0.39 -0.51 4.01 3.94 2x0sA1 GLY 843 HA3 0.07 0.05 0.21 -0.51 4.01 3.83 2x0sA1 ARG 844 H 0.01 0.49 -0.24 -0.55 8.46 8.17 2x0sA1 ARG 844 HA -0.05 0.45 0.41 -0.75 4.34 4.40 2x0sA1 ARG 844 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 2x0sA1 ARG 844 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.74 2x0sA1 ARG 844 HG2 -0.06 -0.13 -0.01 -0.04 1.67 1.42 2x0sA1 ARG 844 HG3 -0.03 0.10 0.08 -0.04 1.67 1.78 2x0sA1 ARG 844 HD2 -0.04 -0.03 0.11 -0.04 3.22 3.22 2x0sA1 ARG 844 HD3 -0.05 0.02 0.05 -0.04 3.22 3.20 2x0sA1 ARG 845 H 0.01 0.50 -0.20 -0.55 8.46 8.22 2x0sA1 ARG 845 HA -0.00 -0.04 0.46 -0.75 4.34 4.00 2x0sA1 ARG 845 HB2 0.01 -0.04 0.10 -0.04 1.90 1.92 2x0sA1 ARG 845 HB3 0.01 0.25 0.22 -0.04 1.80 2.24 2x0sA1 ARG 845 HG2 0.01 0.01 -0.22 -0.04 1.67 1.42 2x0sA1 ARG 845 HG3 0.00 -0.05 0.02 -0.04 1.67 1.60 2x0sA1 ARG 845 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 2x0sA1 ARG 845 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2x0sA1 VAL 846 H 0.01 0.33 -0.25 -0.55 8.24 7.77 2x0sA1 VAL 846 HA 0.00 -0.03 0.42 -0.75 4.13 3.76 2x0sA1 VAL 846 HB 0.01 0.07 0.25 -0.04 2.12 2.41 2x0sA1 VAL 846 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 2x0sA1 VAL 846 HG23 0.02 0.08 0.06 -0.04 0.95 1.08 2x0sA1 LYS 847 H -0.03 0.28 0.11 -0.55 8.42 8.23 2x0sA1 LYS 847 HA -0.02 0.13 0.84 -0.75 4.32 4.51 2x0sA1 LYS 847 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.80 2x0sA1 LYS 847 HB3 -0.04 -0.05 -0.04 -0.04 1.79 1.62 2x0sA1 LYS 847 HG2 -0.02 -0.11 -0.08 -0.04 1.46 1.21 2x0sA1 LYS 847 HG3 -0.04 0.09 -0.00 -0.04 1.46 1.46 2x0sA1 LYS 847 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2x0sA1 LYS 847 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.53 2x0sA1 LYS 847 HE2 -0.00 -0.08 0.01 -0.04 2.99 2.88 2x0sA1 LYS 847 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 2x0sA1 PRO 848 HA -0.03 0.27 0.49 -0.51 4.44 4.66 2x0sA1 PRO 848 HB2 -0.02 -0.07 -0.01 -0.04 2.28 2.14 2x0sA1 PRO 848 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2x0sA1 PRO 848 HG2 -0.01 -0.09 0.08 -0.04 2.03 1.97 2x0sA1 PRO 848 HG3 -0.01 0.23 0.01 -0.04 2.03 2.21 2x0sA1 PRO 848 HD2 -0.02 -0.07 0.20 -0.04 3.68 3.75 2x0sA1 PRO 848 HD3 -0.02 0.41 0.27 -0.04 3.65 4.28 2x0sA1 MET 849 H -0.03 0.09 -0.18 -0.55 8.47 7.80 2x0sA1 MET 849 HA -0.02 0.24 0.67 -0.75 4.52 4.65 2x0sA1 MET 849 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2x0sA1 MET 849 HB3 -0.01 -0.00 0.15 -0.04 2.03 2.12 2x0sA1 MET 849 HG2 -0.02 -0.04 -0.08 -0.04 2.63 2.46 2x0sA1 MET 849 HG3 -0.01 -0.03 -0.00 -0.04 2.56 2.47 2x0sA1 MET 849 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2x0sA1 LEU 850 H -0.06 0.33 -0.66 -0.55 8.37 7.43 2x0sA1 LEU 850 HA -0.05 0.04 0.34 -0.75 4.35 3.92 2x0sA1 LEU 850 HB2 -0.15 0.11 -0.08 -0.04 1.64 1.48 2x0sA1 LEU 850 HB3 -0.19 0.02 -0.12 -0.04 1.64 1.32 2x0sA1 LEU 850 HG -0.35 0.01 -0.38 -0.04 1.64 0.87 2x0sA1 LEU 850 HD13 -0.13 -0.02 -0.28 -0.04 0.93 0.46 2x0sA1 LEU 850 HD23 -0.98 -0.02 -0.18 -0.04 0.89 -0.33 2x0sA1 LYS 851 H 0.04 0.24 0.18 -0.55 8.42 8.32 2x0sA1 LYS 851 HA 0.05 0.15 0.69 -0.75 4.32 4.46 2x0sA1 LYS 851 HB2 0.11 0.11 0.20 -0.04 1.87 2.25 2x0sA1 LYS 851 HB3 0.21 -0.14 0.05 -0.04 1.79 1.87 2x0sA1 LYS 851 HG2 0.14 -0.05 -0.07 -0.04 1.46 1.44 2x0sA1 LYS 851 HG3 0.15 -0.02 0.02 -0.04 1.46 1.57 2x0sA1 LYS 851 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2x0sA1 LYS 851 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 2x0sA1 LYS 851 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2x0sA1 LYS 851 HE3 0.04 0.02 -0.21 -0.04 2.99 2.79 2x0sA1 MET 852 H 0.04 0.25 0.27 -0.55 8.47 8.48 2x0sA1 MET 852 HA 0.19 0.16 1.11 -0.75 4.52 5.23 2x0sA1 MET 852 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2x0sA1 MET 852 HB3 0.28 -0.05 0.02 -0.04 2.03 2.23 2x0sA1 MET 852 HG2 -0.09 -0.05 -0.34 -0.04 2.63 2.11 2x0sA1 MET 852 HG3 -0.05 0.27 -0.33 -0.04 2.56 2.41 2x0sA1 MET 852 HE3 -0.19 0.06 -0.12 -0.04 2.10 1.81 2x0sA1 GLY 853 H 0.16 0.72 0.41 -0.55 8.43 9.18 2x0sA1 GLY 853 HA2 -0.50 0.32 1.01 -0.51 4.01 4.34 2x0sA1 GLY 853 HA3 -1.19 -0.00 0.24 -0.51 4.01 2.55 2x0sA1 ILE 854 H -0.20 0.43 0.28 -0.55 8.25 8.22 2x0sA1 ILE 854 HA 0.16 -0.02 1.05 -0.75 4.18 4.61 2x0sA1 ILE 854 HB -0.01 0.07 -0.07 -0.04 1.89 1.85 2x0sA1 ILE 854 HG12 0.12 0.00 -0.02 -0.04 1.49 1.56 2x0sA1 ILE 854 HG13 0.15 0.01 0.23 -0.04 1.21 1.56 2x0sA1 ILE 854 HG23 0.04 0.04 -0.03 -0.04 0.93 0.94 2x0sA1 ILE 854 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 2x0sA1 CYS 855 H 0.14 0.41 0.27 -0.55 8.50 8.78 2x0sA1 CYS 855 HA 0.13 0.32 0.71 -0.75 4.58 4.99 2x0sA1 CYS 855 HB2 0.12 -0.12 -0.04 -0.04 2.97 2.90 2x0sA1 CYS 855 HB3 0.16 0.14 -0.36 -0.04 2.97 2.88 2x0sA1 GLY 856 H 0.10 0.18 0.08 -0.55 8.43 8.24 2x0sA1 GLY 856 HA2 0.09 0.06 0.33 -0.51 4.01 3.97 2x0sA1 GLY 856 HA3 0.13 0.06 0.79 -0.51 4.01 4.48 2x0sA1 GLU 857 H 0.07 0.15 0.19 -0.55 8.60 8.47 2x0sA1 GLU 857 HA 0.02 0.07 0.36 -0.75 4.29 3.98 2x0sA1 GLU 857 HB2 -0.14 0.17 0.12 -0.04 2.09 2.20 2x0sA1 GLU 857 HB3 -0.05 0.08 0.11 -0.04 1.99 2.09 2x0sA1 GLU 857 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 2x0sA1 GLU 857 HG3 0.04 -0.10 0.17 -0.04 2.34 2.40 2x0sA1 HIS 858 H 0.06 0.04 -0.11 -0.55 8.41 7.85 2x0sA1 HIS 858 HA 0.04 0.22 0.43 -0.75 4.63 4.57 2x0sA1 HIS 858 HB2 0.06 -0.01 -0.10 -0.04 3.26 3.17 2x0sA1 HIS 858 HB3 0.04 0.02 -0.08 -0.04 3.20 3.13 2x0sA1 HIS 858 HD2 -0.01 -0.19 -0.22 -0.04 6.97 6.49 2x0sA1 HIS 858 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2x0sA1 GLY 859 H 0.13 0.09 -0.81 -0.55 8.43 7.29 2x0sA1 GLY 859 HA2 0.10 -0.02 0.19 -0.51 4.01 3.78 2x0sA1 GLY 859 HA3 0.10 0.40 0.22 -0.51 4.01 4.22 2x0sA1 GLY 860 H 0.06 0.30 -0.32 -0.55 8.43 7.93 2x0sA1 GLY 860 HA2 0.04 0.16 0.59 -0.51 4.01 4.28 2x0sA1 GLY 860 HA3 0.04 -0.08 0.25 -0.51 4.01 3.71 2x0sA1 ASP 861 H 0.07 0.30 -0.28 -0.55 8.40 7.95 2x0sA1 ASP 861 HA 0.10 0.19 0.68 -0.75 4.63 4.84 2x0sA1 ASP 861 HB2 0.04 0.09 0.08 -0.04 2.71 2.87 2x0sA1 ASP 861 HB3 0.08 0.01 0.26 -0.04 2.70 3.01 2x0sA1 PRO 862 HA -0.01 0.13 0.28 -0.51 4.44 4.33 2x0sA1 PRO 862 HB2 -0.11 -0.13 0.15 -0.04 2.28 2.14 2x0sA1 PRO 862 HB3 -0.29 0.10 0.08 -0.04 2.02 1.87 2x0sA1 PRO 862 HG2 -0.18 0.01 0.04 -0.04 2.03 1.85 2x0sA1 PRO 862 HG3 -0.13 0.12 0.05 -0.04 2.03 2.03 2x0sA1 PRO 862 HD2 0.29 0.04 0.21 -0.04 3.68 4.18 2x0sA1 PRO 862 HD3 0.10 0.54 0.38 -0.04 3.65 4.63 2x0sA1 ALA 863 H 0.17 0.16 -0.06 -0.55 8.40 8.12 2x0sA1 ALA 863 HA 0.08 0.10 0.32 -0.75 4.34 4.09 2x0sA1 ALA 863 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 2x0sA1 THR 864 H 0.11 0.18 -0.39 -0.55 8.28 7.63 2x0sA1 THR 864 HA 0.09 -0.01 0.54 -0.75 4.39 4.25 2x0sA1 THR 864 HB 0.12 0.47 0.22 -0.04 4.32 5.10 2x0sA1 THR 864 HG23 0.13 -0.05 -0.21 -0.04 1.22 1.05 2x0sA1 ILE 865 H 0.09 0.60 0.02 -0.55 8.25 8.42 2x0sA1 ILE 865 HA 0.09 -0.04 0.33 -0.75 4.18 3.81 2x0sA1 ILE 865 HB 0.04 0.12 0.04 -0.04 1.89 2.04 2x0sA1 ILE 865 HG12 0.08 -0.03 -0.16 -0.04 1.49 1.34 2x0sA1 ILE 865 HG13 0.06 -0.05 -0.70 -0.04 1.21 0.48 2x0sA1 ILE 865 HG23 0.05 0.00 -0.26 -0.04 0.93 0.68 2x0sA1 ILE 865 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 2x0sA1 GLY 866 H 0.09 0.59 -0.28 -0.55 8.43 8.27 2x0sA1 GLY 866 HA2 0.06 0.06 0.37 -0.51 4.01 3.98 2x0sA1 GLY 866 HA3 0.07 0.04 0.23 -0.51 4.01 3.84 2x0sA1 PHE 867 H 0.24 0.37 -0.21 -0.55 8.34 8.18 2x0sA1 PHE 867 HA 0.02 0.02 0.53 -0.75 4.62 4.43 2x0sA1 PHE 867 HB2 0.01 0.00 0.16 -0.04 3.15 3.29 2x0sA1 PHE 867 HB3 0.01 0.21 0.29 -0.04 3.06 3.52 2x0sA1 PHE 867 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 2x0sA1 PHE 867 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 2x0sA1 PHE 867 HZ -0.05 0.03 -0.07 -0.04 7.32 7.19 2x0sA1 CYS 868 H 0.19 0.67 -0.04 -0.55 8.50 8.78 2x0sA1 CYS 868 HA -0.18 -0.08 0.26 -0.75 4.58 3.82 2x0sA1 CYS 868 HB2 0.05 0.18 0.06 -0.04 2.97 3.22 2x0sA1 CYS 868 HB3 -0.03 -0.03 -0.06 -0.04 2.97 2.81 2x0sA1 HIS 869 H 0.09 0.39 -0.51 -0.55 8.41 7.84 2x0sA1 HIS 869 HA -0.05 0.08 0.38 -0.75 4.63 4.28 2x0sA1 HIS 869 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.29 2x0sA1 HIS 869 HB3 -0.02 0.10 0.19 -0.04 3.20 3.43 2x0sA1 HIS 869 HD2 -0.02 -0.01 -0.17 -0.04 6.97 6.73 2x0sA1 HIS 869 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2x0sA1 LYS 870 H 0.06 0.42 0.08 -0.55 8.42 8.42 2x0sA1 LYS 870 HA -0.08 0.00 0.43 -0.75 4.32 3.91 2x0sA1 LYS 870 HB2 -0.19 0.06 0.17 -0.04 1.87 1.87 2x0sA1 LYS 870 HB3 -0.10 -0.06 0.01 -0.04 1.79 1.60 2x0sA1 LYS 870 HG2 0.07 0.14 0.16 -0.04 1.46 1.79 2x0sA1 LYS 870 HG3 0.03 -0.10 0.04 -0.04 1.46 1.39 2x0sA1 LYS 870 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 2x0sA1 LYS 870 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 2x0sA1 LYS 870 HE2 0.07 0.03 0.02 -0.04 2.99 3.07 2x0sA1 LYS 870 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.94 2x0sA1 VAL 871 H -0.36 0.47 -0.35 -0.55 8.24 7.45 2x0sA1 VAL 871 HA -0.26 -0.01 0.18 -0.75 4.13 3.29 2x0sA1 VAL 871 HB -0.39 -0.02 -0.10 -0.04 2.12 1.56 2x0sA1 VAL 871 HG13 -0.25 -0.03 -0.06 -0.04 0.97 0.58 2x0sA1 VAL 871 HG23 -1.21 0.16 -0.11 -0.04 0.95 -0.25 2x0sA1 GLY 872 H -0.22 0.41 -0.24 -0.55 8.43 7.84 2x0sA1 GLY 872 HA2 -0.17 0.09 0.23 -0.51 4.01 3.64 2x0sA1 GLY 872 HA3 -0.13 0.09 0.61 -0.51 4.01 4.07 2x0sA1 LEU 873 H -0.17 0.19 0.05 -0.55 8.37 7.89 2x0sA1 LEU 873 HA -0.10 -0.00 0.35 -0.75 4.35 3.84 2x0sA1 LEU 873 HB2 -0.12 0.05 -0.00 -0.04 1.64 1.52 2x0sA1 LEU 873 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 2x0sA1 LEU 873 HG -0.26 -0.02 -0.15 -0.04 1.64 1.16 2x0sA1 LEU 873 HD13 -0.29 -0.00 -0.12 -0.04 0.93 0.48 2x0sA1 LEU 873 HD23 -0.23 -0.06 -0.17 -0.04 0.89 0.39 2x0sA1 ASP 874 H -0.07 0.56 0.42 -0.55 8.40 8.77 2x0sA1 ASP 874 HA 0.01 0.22 0.73 -0.75 4.63 4.84 2x0sA1 ASP 874 HB2 0.10 -0.07 0.20 -0.04 2.71 2.90 2x0sA1 ASP 874 HB3 0.09 -0.00 0.09 -0.04 2.70 2.83 2x0sA1 TYR 875 H -0.18 0.27 0.30 -0.55 8.29 8.13 2x0sA1 TYR 875 HA 0.03 0.17 0.79 -0.75 4.56 4.80 2x0sA1 TYR 875 HB2 0.02 0.09 -0.02 -0.04 3.06 3.12 2x0sA1 TYR 875 HB3 0.01 0.05 -0.14 -0.04 2.98 2.87 2x0sA1 TYR 875 HD2 0.02 0.07 -0.40 -0.04 7.15 6.81 2x0sA1 TYR 875 HE2 0.01 -0.04 -0.26 -0.04 6.85 6.52 2x0sA1 VAL 876 H 0.24 0.87 0.34 -0.55 8.24 9.14 2x0sA1 VAL 876 HA 0.06 0.02 0.92 -0.75 4.13 4.38 2x0sA1 VAL 876 HB 0.10 0.08 0.01 -0.04 2.12 2.26 2x0sA1 VAL 876 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.94 2x0sA1 VAL 876 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.75 2x0sA1 SER 877 H 0.14 0.30 0.19 -0.55 8.46 8.54 2x0sA1 SER 877 HA 0.12 0.45 0.71 -0.75 4.49 5.02 2x0sA1 SER 877 HB2 0.34 0.07 -0.25 -0.04 3.95 4.07 2x0sA1 SER 877 HB3 0.17 -0.08 0.05 -0.04 3.93 4.03 2x0sA1 CYS 878 H 0.04 0.55 0.29 -0.55 8.50 8.84 2x0sA1 CYS 878 HA 0.05 0.12 0.74 -0.75 4.58 4.75 2x0sA1 CYS 878 HB2 0.02 -0.09 -0.04 -0.04 2.97 2.81 2x0sA1 CYS 878 HB3 0.05 0.14 -0.77 -0.04 2.97 2.34 2x0sA1 SER 879 H 0.02 0.12 0.12 -0.55 8.46 8.18 2x0sA1 SER 879 HA 0.00 0.25 0.57 -0.75 4.49 4.55 2x0sA1 SER 879 HB2 0.05 0.06 0.16 -0.04 3.95 4.17 2x0sA1 SER 879 HB3 0.04 -0.02 0.15 -0.04 3.93 4.05 2x0sA1 PRO 880 HA -0.30 0.11 0.45 -0.51 4.44 4.19 2x0sA1 PRO 880 HB2 -0.86 -0.03 0.12 -0.04 2.28 1.47 2x0sA1 PRO 880 HB3 -0.47 0.06 0.06 -0.04 2.02 1.63 2x0sA1 PRO 880 HG2 -0.11 -0.02 0.18 -0.04 2.03 2.04 2x0sA1 PRO 880 HG3 -0.12 0.22 0.21 -0.04 2.03 2.29 2x0sA1 PRO 880 HD2 -0.00 0.03 0.28 -0.04 3.68 3.95 2x0sA1 PRO 880 HD3 -0.04 0.35 0.33 -0.04 3.65 4.25 2x0sA1 PHE 881 H -0.08 0.08 -0.19 -0.55 8.34 7.59 2x0sA1 PHE 881 HA -0.40 0.18 0.33 -0.75 4.62 3.98 2x0sA1 PHE 881 HB2 -0.07 -0.04 0.05 -0.04 3.15 3.05 2x0sA1 PHE 881 HB3 -0.07 0.08 0.19 -0.04 3.06 3.21 2x0sA1 PHE 881 HD2 -0.02 0.01 0.02 -0.04 7.28 7.25 2x0sA1 PHE 881 HE2 0.06 -0.00 0.00 -0.04 7.38 7.40 2x0sA1 PHE 881 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.32 2x0sA1 ARG 882 H -0.13 0.35 -0.70 -0.55 8.46 7.42 2x0sA1 ARG 882 HA -0.01 0.16 0.83 -0.75 4.34 4.57 2x0sA1 ARG 882 HB2 -0.01 0.04 0.01 -0.04 1.90 1.90 2x0sA1 ARG 882 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2x0sA1 ARG 882 HG2 0.04 -0.09 -0.33 -0.04 1.67 1.25 2x0sA1 ARG 882 HG3 0.02 -0.09 -0.02 -0.04 1.67 1.54 2x0sA1 ARG 882 HD2 0.02 0.01 0.18 -0.04 3.22 3.38 2x0sA1 ARG 882 HD3 0.03 0.04 -0.00 -0.04 3.22 3.25 2x0sA1 VAL 883 H -0.16 0.24 0.04 -0.55 8.24 7.81 2x0sA1 VAL 883 HA -0.03 -0.02 0.32 -0.75 4.13 3.64 2x0sA1 VAL 883 HB -0.35 0.16 0.18 -0.04 2.12 2.08 2x0sA1 VAL 883 HG13 0.03 0.03 -0.21 -0.04 0.97 0.78 2x0sA1 VAL 883 HG23 -0.12 -0.02 -0.01 -0.04 0.95 0.76 2x0sA1 PRO 884 HA 0.16 0.11 0.42 -0.51 4.44 4.61 2x0sA1 PRO 884 HB2 0.10 -0.06 -0.03 -0.04 2.28 2.25 2x0sA1 PRO 884 HB3 0.40 0.03 -0.03 -0.04 2.02 2.38 2x0sA1 PRO 884 HG2 0.06 0.03 -0.06 -0.04 2.03 2.02 2x0sA1 PRO 884 HG3 0.42 0.09 0.01 -0.04 2.03 2.51 2x0sA1 PRO 884 HD2 -0.24 -0.03 -0.39 -0.04 3.68 2.99 2x0sA1 PRO 884 HD3 -0.33 0.19 0.05 -0.04 3.65 3.51 2x0sA1 VAL 885 H 0.03 0.19 -0.09 -0.55 8.24 7.82 2x0sA1 VAL 885 HA 0.03 -0.02 0.40 -0.75 4.13 3.79 2x0sA1 VAL 885 HB 0.01 0.07 0.19 -0.04 2.12 2.36 2x0sA1 VAL 885 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 2x0sA1 VAL 885 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 2x0sA1 ALA 886 H 0.02 0.61 -0.31 -0.55 8.40 8.18 2x0sA1 ALA 886 HA 0.01 -0.03 0.23 -0.75 4.34 3.80 2x0sA1 ALA 886 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 2x0sA1 ILE 887 H 0.03 0.82 0.03 -0.55 8.25 8.59 2x0sA1 ILE 887 HA 0.03 0.00 0.38 -0.75 4.18 3.84 2x0sA1 ILE 887 HB 0.05 0.08 0.19 -0.04 1.89 2.16 2x0sA1 ILE 887 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 2x0sA1 ILE 887 HG13 0.03 0.18 0.05 -0.04 1.21 1.43 2x0sA1 ILE 887 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2x0sA1 ILE 887 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 2x0sA1 VAL 888 H 0.06 0.60 -0.21 -0.55 8.24 8.13 2x0sA1 VAL 888 HA 0.08 0.03 0.44 -0.75 4.13 3.93 2x0sA1 VAL 888 HB 0.02 0.09 0.18 -0.04 2.12 2.37 2x0sA1 VAL 888 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 2x0sA1 VAL 888 HG23 0.16 0.03 -0.05 -0.04 0.95 1.05 2x0sA1 ALA 889 H -0.03 0.76 0.09 -0.55 8.40 8.67 2x0sA1 ALA 889 HA -0.14 -0.04 0.30 -0.75 4.34 3.71 2x0sA1 ALA 889 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 2x0sA1 ALA 890 H 0.02 0.63 -0.58 -0.55 8.40 7.92 2x0sA1 ALA 890 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 2x0sA1 ALA 890 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2x0sA1 ALA 891 H 0.03 0.55 0.18 -0.55 8.40 8.62 2x0sA1 ALA 891 HA -0.01 0.02 0.31 -0.75 4.34 3.91 2x0sA1 ALA 891 HB3 0.04 0.08 0.17 -0.04 1.41 1.65 2x0sA1 HIS 892 H 0.12 0.69 -0.51 -0.55 8.41 8.17 2x0sA1 HIS 892 HA -0.04 0.01 0.38 -0.75 4.63 4.23 2x0sA1 HIS 892 HB2 -0.05 0.13 -0.04 -0.04 3.26 3.27 2x0sA1 HIS 892 HB3 -0.06 -0.03 -0.08 -0.04 3.20 2.98 2x0sA1 HIS 892 HD2 -0.00 -0.03 -0.15 -0.04 6.97 6.74 2x0sA1 HIS 892 HE1 -0.02 0.05 0.04 -0.04 7.75 7.78 2x0sA1 ALA 893 H -0.05 0.50 -0.02 -0.55 8.40 8.28 2x0sA1 ALA 893 HA -0.08 -0.01 0.58 -0.75 4.34 4.07 2x0sA1 ALA 893 HB3 -0.22 -0.00 0.16 -0.04 1.41 1.30 2x0sA1 SER 894 H -0.29 0.69 0.08 -0.55 8.46 8.40 2x0sA1 SER 894 HA -0.26 -0.02 0.42 -0.75 4.49 3.87 2x0sA1 SER 894 HB2 -0.07 -0.28 0.16 -0.04 3.95 3.72 2x0sA1 SER 894 HB3 -0.07 0.09 0.16 -0.04 3.93 4.07 2x0sA1 ILE 895 H -0.10 0.66 -0.28 -0.55 8.25 7.98 2x0sA1 ILE 895 HA -0.06 -0.00 0.29 -0.75 4.18 3.66 2x0sA1 ILE 895 HB -0.14 0.11 0.12 -0.04 1.89 1.94 2x0sA1 ILE 895 HG12 -0.07 -0.12 0.00 -0.04 1.49 1.27 2x0sA1 ILE 895 HG13 -0.06 0.19 0.04 -0.04 1.21 1.34 2x0sA1 ILE 895 HG23 -0.09 -0.03 -0.28 -0.04 0.93 0.48 2x0sA1 ILE 895 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 2x0sA1 LYS 896 H -0.08 0.45 -0.20 -0.55 8.42 8.04 2x0sA1 LYS 896 HA -0.04 -0.02 0.36 -0.75 4.32 3.87 2x0sA1 LYS 896 HB2 -0.03 0.11 0.19 -0.04 1.87 2.11 2x0sA1 LYS 896 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.69 2x0sA1 LYS 896 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.38 2x0sA1 LYS 896 HG3 -0.05 0.15 0.13 -0.04 1.46 1.65 2x0sA1 LYS 896 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2x0sA1 LYS 896 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 2x0sA1 LYS 896 HE2 0.12 0.08 -0.01 -0.04 2.99 3.14 2x0sA1 LYS 896 HE3 0.09 -0.09 -0.04 -0.04 2.99 2.92 2x0sA1 ASP 897 H -0.02 0.55 -0.16 -0.55 8.40 8.22 2x0sA1 ASP 897 HA 0.02 -0.06 0.43 -0.75 4.63 4.27 2x0sA1 ASP 897 HB2 0.09 0.20 0.17 -0.04 2.71 3.13 2x0sA1 ASP 897 HB3 0.10 0.03 -0.01 -0.04 2.70 2.77 2x0sA1 ARG 898 H 0.00 0.65 -0.01 -0.55 8.46 8.55 2x0sA1 ARG 898 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2x0sA1 ARG 898 HB2 -0.02 0.15 0.13 -0.04 1.90 2.12 2x0sA1 ARG 898 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.64 2x0sA1 ARG 898 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2x0sA1 ARG 898 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 2x0sA1 ARG 898 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2x0sA1 ARG 898 HD3 -0.02 0.07 -0.14 -0.04 3.22 3.10 2x0sA1 ARG 899 H -0.02 0.41 -0.40 -0.55 8.46 7.90 2x0sA1 ARG 899 HA -0.02 0.05 0.53 -0.75 4.34 4.15 2x0sA1 ARG 899 HB2 -0.02 0.17 0.16 -0.04 1.90 2.16 2x0sA1 ARG 899 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 2x0sA1 ARG 899 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.52 2x0sA1 ARG 899 HG3 -0.03 -0.01 -0.06 -0.04 1.67 1.53 2x0sA1 ARG 899 HD2 -0.05 -0.04 -0.10 -0.04 3.22 2.99 2x0sA1 ARG 899 HD3 -0.04 0.06 -0.06 -0.04 3.22 3.14 2x0sA1 ALA 900 H -0.00 0.57 0.11 -0.55 8.40 8.53 2x0sA1 ALA 900 HA -0.00 -0.03 0.45 -0.75 4.34 4.00 2x0sA1 ALA 900 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 2x0sA1 ALA 901 H 0.00 0.67 -0.15 -0.55 8.40 8.38 2x0sA1 ALA 901 HA -0.00 0.01 0.48 -0.75 4.34 4.08 2x0sA1 ALA 901 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2x0sA1 MET 902 H -0.01 0.45 -0.82 -0.55 8.47 7.55 2x0sA1 MET 902 HA -0.01 0.12 0.82 -0.75 4.52 4.69 2x0sA1 MET 902 HB2 -0.01 0.21 0.17 -0.04 2.15 2.48 2x0sA1 MET 902 HB3 -0.01 -0.13 0.20 -0.04 2.03 2.05 2x0sA1 MET 902 HG2 -0.01 0.12 -0.06 -0.04 2.63 2.64 2x0sA1 MET 902 HG3 -0.02 -0.05 0.05 -0.04 2.56 2.50 2x0sA1 MET 902 HE3 -0.02 -0.02 -0.00 -0.04 2.10 2.02 2x0sA1 LYS 903 H -0.01 0.27 -0.30 -0.55 8.42 7.83 2x0sA1 LYS 903 HA -0.01 0.15 0.56 -0.75 4.32 4.26 2x0sA1 LYS 903 HB2 -0.01 0.07 0.05 -0.04 1.87 1.95 2x0sA1 LYS 903 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 2x0sA1 LYS 903 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.28 2x0sA1 LYS 903 HG3 -0.01 0.31 -0.67 -0.04 1.46 1.04 2x0sA1 LYS 903 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.50 2x0sA1 LYS 903 HD3 -0.01 0.24 -0.10 -0.04 1.68 1.77 2x0sA1 LYS 903 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2x0sA1 LYS 903 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85