============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 98 rings ring int. center anis. iso. TRP 14 1.040 -26.121 0.434 19.069 -99.200 -91.000 TRP6 14 1.020 -24.149 -0.859 18.913 -99.200 -91.000 TYR 21 0.840 -23.611 1.947 31.397 -99.200 -91.000 TYR 22 0.840 -16.159 -1.364 31.089 -99.200 -91.000 HIS 25 0.900 -19.178 0.901 17.357 -99.200 -91.000 TRP 44 1.040 -35.489 -2.360 7.322 -99.200 -91.000 TRP6 44 1.020 -35.339 -0.195 8.247 -99.200 -91.000 PHE 46 1.000 -36.644 7.069 7.781 -99.200 -91.000 HIS 54 0.900 -27.940 12.702 7.119 -99.200 -91.000 TYR 66 0.840 -36.629 5.233 19.592 -99.200 -91.000 HIS 68 0.900 -28.333 10.743 14.489 -99.200 -91.000 PHE 71 1.000 -29.849 23.672 11.265 -99.200 -91.000 TYR 76 0.840 -36.939 11.476 10.538 -99.200 -91.000 TRP 88 1.040 -42.071 8.844 18.822 -99.200 -91.000 TRP6 88 1.020 -40.164 10.179 19.168 -99.200 -91.000 HIS 90 0.900 -38.468 17.409 18.384 -99.200 -91.000 TYR 113 0.840 -34.160 4.072 26.482 -99.200 -91.000 HIS 126 0.900 -33.801 25.309 22.397 -99.200 -91.000 TRP 139 1.040 -36.050 16.671 30.922 -99.200 -91.000 TRP6 139 1.020 -33.902 16.899 30.008 -99.200 -91.000 PHE 157 1.000 -21.542 7.873 28.467 -99.200 -91.000 PHE 181 1.000 -27.718 20.171 31.267 -99.200 -91.000 TRP 190 1.040 -21.738 17.652 38.366 -99.200 -91.000 TRP6 190 1.020 -20.491 17.082 36.468 -99.200 -91.000 PHE 193 1.000 -17.017 26.785 32.953 -99.200 -91.000 PHE 207 1.000 -6.221 17.159 38.499 -99.200 -91.000 HIS 213 0.900 4.735 12.423 36.547 -99.200 -91.000 TYR 214 0.840 0.117 12.082 34.520 -99.200 -91.000 PHE 217 1.000 -4.757 20.458 43.805 -99.200 -91.000 TRP 224 1.040 -4.859 28.941 29.875 -99.200 -91.000 TRP6 224 1.020 -5.489 28.903 27.607 -99.200 -91.000 TRP 229 1.040 -8.078 32.320 32.195 -99.200 -91.000 TRP6 229 1.020 -10.217 32.175 33.159 -99.200 -91.000 TRP 237 1.040 -15.095 18.681 19.360 -99.200 -91.000 TRP6 237 1.020 -14.662 17.266 17.516 -99.200 -91.000 TRP 239 1.040 -17.296 9.569 19.727 -99.200 -91.000 TRP6 239 1.020 -19.540 9.368 19.060 -99.200 -91.000 TYR 240 0.840 -19.237 12.710 27.327 -99.200 -91.000 TYR 242 0.840 -20.651 5.178 34.802 -99.200 -91.000 PHE 249 1.000 -17.814 12.331 33.713 -99.200 -91.000 TYR 250 0.840 -12.478 6.679 33.021 -99.200 -91.000 TYR 251 0.840 -14.449 15.172 29.952 -99.200 -91.000 TRP 259 1.040 -7.603 25.909 14.617 -99.200 -91.000 TRP6 259 1.020 -7.566 24.943 12.459 -99.200 -91.000 TRP 270 1.040 -5.856 21.403 34.262 -99.200 -91.000 TRP6 270 1.020 -4.340 19.599 34.342 -99.200 -91.000 TRP 275 1.040 -10.577 16.367 31.544 -99.200 -91.000 TRP6 275 1.020 -9.750 17.671 33.320 -99.200 -91.000 TRP 286 1.040 -7.651 9.168 36.208 -99.200 -91.000 TRP6 286 1.020 -7.308 9.225 33.881 -99.200 -91.000 TYR 288 0.840 -0.699 12.214 29.757 -99.200 -91.000 HIS 293 0.900 1.841 27.007 23.011 -99.200 -91.000 TRP 296 1.040 1.463 20.749 15.527 -99.200 -91.000 TRP6 296 1.020 2.122 20.267 17.725 -99.200 -91.000 PHE 298 1.000 -1.627 17.340 16.203 -99.200 -91.000 HIS 321 0.900 -8.060 9.680 23.399 -99.200 -91.000 TYR 329 0.840 -1.607 9.726 24.341 -99.200 -91.000 PHE 351 1.000 3.690 15.426 20.002 -99.200 -91.000 PHE 367 1.000 9.084 17.746 10.855 -99.200 -91.000 HIS 373 0.900 8.566 27.960 9.913 -99.200 -91.000 PHE 385 1.000 -0.888 10.325 10.663 -99.200 -91.000 HIS 386 0.900 -9.428 7.404 15.734 -99.200 -91.000 TYR 393 0.840 -10.796 -5.044 23.407 -99.200 -91.000 TYR 401 0.840 -10.454 -5.803 15.072 -99.200 -91.000 HIS 406 0.900 -0.195 7.865 6.087 -99.200 -91.000 TRP 411 1.040 -0.367 26.011 11.418 -99.200 -91.000 TRP6 411 1.020 -2.162 24.790 12.329 -99.200 -91.000 PHE 414 1.000 -5.011 34.440 9.531 -99.200 -91.000 TYR 418 0.840 -13.504 36.196 21.535 -99.200 -91.000 PHE 423 1.000 -16.336 29.828 12.063 -99.200 -91.000 PHE 424 1.000 -9.543 34.009 19.114 -99.200 -91.000 TYR 432 0.840 0.918 18.010 2.235 -99.200 -91.000 PHE 449 1.000 -2.724 0.570 16.073 -99.200 -91.000 TRP 458 1.040 -5.341 -7.291 10.878 -99.200 -91.000 TRP6 458 1.020 -7.048 -5.824 10.187 -99.200 -91.000 TRP 461 1.040 -1.965 1.209 3.462 -99.200 -91.000 TRP6 461 1.020 -1.497 3.433 4.078 -99.200 -91.000 PHE 464 1.000 -11.467 9.833 -1.524 -99.200 -91.000 TRP 467 1.040 -14.615 12.015 9.498 -99.200 -91.000 TRP6 467 1.020 -12.536 13.129 9.497 -99.200 -91.000 TYR 472 0.840 -14.942 -8.624 16.628 -99.200 -91.000 TRP 479 1.040 -19.850 -6.109 10.513 -99.200 -91.000 TRP6 479 1.020 -20.993 -6.767 8.547 -99.200 -91.000 TYR 480 0.840 -13.780 -0.427 6.358 -99.200 -91.000 TYR 486 0.840 -18.118 0.576 -2.834 -99.200 -91.000 TRP 499 1.040 -21.555 -8.238 1.935 -99.200 -91.000 TRP6 499 1.020 -22.183 -6.169 2.871 -99.200 -91.000 PHE 501 1.000 -25.932 -2.485 -1.276 -99.200 -91.000 TYR 514 0.840 -31.632 -3.726 14.156 -99.200 -91.000 PHE 516 1.000 -38.471 -7.127 14.820 -99.200 -91.000 TYR 521 0.840 -32.789 -7.465 10.643 -99.200 -91.000 TYR 526 0.840 -28.217 6.438 2.647 -99.200 -91.000 TRP 531 1.040 -12.054 19.940 8.380 -99.200 -91.000 TRP6 531 1.020 -10.402 19.848 10.055 -99.200 -91.000 PHE 538 1.000 -21.165 23.689 3.920 -99.200 -91.000 PHE 553 1.000 -10.527 14.204 2.596 -99.200 -91.000 HIS 559 0.900 -13.694 8.316 -6.324 -99.200 -91.000 PHE 569 1.000 -26.482 -3.066 3.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aahA1 ASP 1 HA 0.03 -0.01 0.20 -0.75 4.63 4.09 4aahA1 ASP 1 HB2 -0.00 -0.06 0.10 -0.04 2.71 2.72 4aahA1 ASP 1 HB3 -0.02 0.40 0.04 -0.04 2.70 3.08 4aahA1 ALA 2 H 0.03 0.18 0.13 -0.55 8.40 8.19 4aahA1 ALA 2 HA 0.06 0.14 0.47 -0.75 4.34 4.25 4aahA1 ALA 2 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 4aahA1 ASP 3 H 0.03 0.06 -0.07 -0.55 8.40 7.87 4aahA1 ASP 3 HA 0.08 0.15 0.50 -0.75 4.63 4.61 4aahA1 ASP 3 HB2 0.02 0.08 0.09 -0.04 2.71 2.86 4aahA1 ASP 3 HB3 -0.01 -0.21 0.13 -0.04 2.70 2.57 4aahA1 LEU 4 H 0.06 0.08 -0.23 -0.55 8.37 7.73 4aahA1 LEU 4 HA 0.18 0.02 0.45 -0.75 4.35 4.25 4aahA1 LEU 4 HB2 0.07 0.01 0.13 -0.04 1.64 1.81 4aahA1 LEU 4 HB3 0.06 0.21 0.17 -0.04 1.64 2.04 4aahA1 LEU 4 HG -0.07 -0.06 -0.12 -0.04 1.64 1.35 4aahA1 LEU 4 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 4aahA1 LEU 4 HD23 -0.05 0.03 0.05 -0.04 0.89 0.89 4aahA1 ASP 5 H 0.10 0.68 -0.16 -0.55 8.40 8.47 4aahA1 ASP 5 HA 0.12 0.01 0.41 -0.75 4.63 4.41 4aahA1 ASP 5 HB2 0.09 -0.03 0.20 -0.04 2.71 2.93 4aahA1 ASP 5 HB3 0.10 -0.02 0.04 -0.04 2.70 2.78 4aahA1 LYS 6 H 0.07 0.46 -0.29 -0.55 8.42 8.10 4aahA1 LYS 6 HA 0.04 0.02 0.41 -0.75 4.32 4.04 4aahA1 LYS 6 HB2 0.05 0.06 0.18 -0.04 1.87 2.12 4aahA1 LYS 6 HB3 0.07 0.08 0.21 -0.04 1.79 2.11 4aahA1 LYS 6 HG2 0.04 -0.00 -0.13 -0.04 1.46 1.33 4aahA1 LYS 6 HG3 0.04 -0.01 0.04 -0.04 1.46 1.48 4aahA1 LYS 6 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 4aahA1 LYS 6 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 4aahA1 LYS 6 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 4aahA1 LYS 6 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 4aahA1 GLN 7 H 0.05 0.44 -0.04 -0.55 8.47 8.37 4aahA1 GLN 7 HA -0.01 -0.03 0.45 -0.75 4.36 4.02 4aahA1 GLN 7 HB2 -0.03 0.09 0.18 -0.04 2.15 2.35 4aahA1 GLN 7 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.93 4aahA1 GLN 7 HG2 0.10 0.16 0.06 -0.04 2.40 2.68 4aahA1 GLN 7 HG3 -0.36 -0.04 -0.01 -0.04 2.39 1.94 4aahA1 GLN 7 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 4aahA1 GLN 7 HE22 0.07 -0.00 -0.02 -0.04 7.69 7.70 4aahA1 VAL 8 H -0.03 0.69 -0.10 -0.55 8.24 8.25 4aahA1 VAL 8 HA -0.12 0.01 0.43 -0.75 4.13 3.70 4aahA1 VAL 8 HB -0.04 0.13 0.17 -0.04 2.12 2.34 4aahA1 VAL 8 HG13 -0.09 -0.03 -0.03 -0.04 0.97 0.78 4aahA1 VAL 8 HG23 -0.35 0.01 0.04 -0.04 0.95 0.60 4aahA1 ASN 9 H 0.01 0.37 -0.40 -0.55 8.53 7.96 4aahA1 ASN 9 HA 0.01 0.07 0.77 -0.75 4.76 4.86 4aahA1 ASN 9 HB2 0.03 0.12 0.19 -0.04 2.88 3.18 4aahA1 ASN 9 HB3 0.03 -0.11 0.15 -0.04 2.79 2.81 4aahA1 ASN 9 HD21 0.06 -0.11 0.01 -0.04 7.03 6.94 4aahA1 ASN 9 HD22 0.05 0.04 -0.04 -0.04 7.74 7.75 4aahA1 THR 10 H 0.01 0.43 -0.30 -0.55 8.28 7.87 4aahA1 THR 10 HA 0.03 0.01 0.74 -0.75 4.39 4.42 4aahA1 THR 10 HB 0.03 0.01 0.14 -0.04 4.32 4.46 4aahA1 THR 10 HG23 0.04 -0.00 0.02 -0.04 1.22 1.24 4aahA1 ALA 11 H 0.04 0.09 0.20 -0.55 8.40 8.18 4aahA1 ALA 11 HA 0.05 0.10 0.55 -0.75 4.34 4.29 4aahA1 ALA 11 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 4aahA1 GLY 12 H 0.09 0.18 0.25 -0.55 8.43 8.41 4aahA1 GLY 12 HA2 0.14 -0.05 0.39 -0.51 4.01 3.99 4aahA1 GLY 12 HA3 0.13 0.04 0.58 -0.51 4.01 4.25 4aahA1 ALA 13 H 0.10 0.25 -0.32 -0.55 8.40 7.88 4aahA1 ALA 13 HA 0.13 0.07 0.64 -0.75 4.34 4.43 4aahA1 ALA 13 HB3 0.03 0.04 0.17 -0.04 1.41 1.61 4aahA1 TRP 14 H 0.15 0.82 0.22 -0.55 7.97 8.62 4aahA1 TRP 14 HA -0.01 0.12 0.67 -0.75 4.62 4.64 4aahA1 TRP 14 HB2 0.05 0.25 0.04 -0.04 3.23 3.52 4aahA1 TRP 14 HB3 0.01 -0.15 0.22 -0.04 3.23 3.27 4aahA1 TRP 14 HD1 0.04 -0.09 0.08 -0.04 7.22 7.21 4aahA1 TRP 14 HE1 0.09 0.08 -0.02 -0.04 10.20 10.31 4aahA1 TRP 14 HE3 -0.00 0.12 0.22 -0.04 7.59 7.89 4aahA1 TRP 14 HZ2 -0.02 0.22 0.06 -0.04 7.44 7.65 4aahA1 TRP 14 HZ3 -0.09 0.01 0.04 -0.04 7.13 7.06 4aahA1 TRP 14 HH2 -0.54 0.01 -0.05 -0.04 7.19 6.58 4aahA1 PRO 15 HA -0.06 0.12 0.59 -0.51 4.44 4.59 4aahA1 PRO 15 HB2 -0.07 -0.00 0.07 -0.04 2.28 2.23 4aahA1 PRO 15 HB3 -0.21 -0.03 0.06 -0.04 2.02 1.81 4aahA1 PRO 15 HG2 -0.20 0.02 -0.08 -0.04 2.03 1.72 4aahA1 PRO 15 HG3 -0.12 -0.03 -0.27 -0.04 2.03 1.57 4aahA1 PRO 15 HD2 -0.26 0.16 0.08 -0.04 3.68 3.62 4aahA1 PRO 15 HD3 -0.06 0.15 -0.13 -0.04 3.65 3.57 4aahA1 ILE 16 H -0.50 0.22 -0.19 -0.55 8.25 7.22 4aahA1 ILE 16 HA -0.12 0.19 0.97 -0.75 4.18 4.47 4aahA1 ILE 16 HB -0.37 -0.05 -0.06 -0.04 1.89 1.38 4aahA1 ILE 16 HG12 -0.27 0.11 -0.00 -0.04 1.49 1.29 4aahA1 ILE 16 HG13 -0.27 -0.07 -0.46 -0.04 1.21 0.38 4aahA1 ILE 16 HG23 -0.10 -0.03 -0.09 -0.04 0.93 0.67 4aahA1 ILE 16 HD13 -0.60 0.00 -0.06 -0.04 0.88 0.19 4aahA1 ALA 17 H 0.09 0.25 0.20 -0.55 8.40 8.39 4aahA1 ALA 17 HA 0.37 0.14 0.36 -0.75 4.34 4.45 4aahA1 ALA 17 HB3 0.40 0.05 0.19 -0.04 1.41 2.01 4aahA1 THR 18 H 0.16 0.03 -0.08 -0.55 8.28 7.84 4aahA1 THR 18 HA 0.20 0.28 0.76 -0.75 4.39 4.88 4aahA1 THR 18 HB 0.16 -0.04 0.29 -0.04 4.32 4.69 4aahA1 THR 18 HG23 0.03 0.03 0.13 -0.04 1.22 1.37 4aahA1 GLY 19 H -0.45 0.63 -0.30 -0.55 8.43 7.76 4aahA1 GLY 19 HA2 -1.48 0.13 0.44 -0.51 4.01 2.58 4aahA1 GLY 19 HA3 -0.29 0.05 0.92 -0.51 4.01 4.17 4aahA1 GLY 20 H -0.12 0.23 -0.17 -0.55 8.43 7.82 4aahA1 GLY 20 HA2 -0.28 0.08 0.42 -0.51 4.01 3.72 4aahA1 GLY 20 HA3 -0.10 0.11 0.52 -0.51 4.01 4.03 4aahA1 TYR 21 H -0.09 0.20 0.21 -0.55 8.29 8.07 4aahA1 TYR 21 HA 0.39 0.10 0.55 -0.75 4.56 4.84 4aahA1 TYR 21 HB2 0.10 -0.05 0.22 -0.04 3.06 3.29 4aahA1 TYR 21 HB3 0.40 0.19 0.09 -0.04 2.98 3.62 4aahA1 TYR 21 HD2 0.17 0.02 0.09 -0.04 7.15 7.39 4aahA1 TYR 21 HE2 -0.02 0.13 0.10 -0.04 6.85 7.01 4aahA1 TYR 22 H 0.36 0.01 -0.12 -0.55 8.29 7.98 4aahA1 TYR 22 HA 0.21 0.13 0.63 -0.75 4.56 4.78 4aahA1 TYR 22 HB2 0.13 -0.10 0.05 -0.04 3.06 3.10 4aahA1 TYR 22 HB3 0.08 0.20 0.10 -0.04 2.98 3.32 4aahA1 TYR 22 HD2 0.13 0.10 -0.05 -0.04 7.15 7.30 4aahA1 TYR 22 HE2 0.05 -0.05 0.05 -0.04 6.85 6.86 4aahA1 SER 23 H 0.27 0.12 -0.34 -0.55 8.46 7.95 4aahA1 SER 23 HA 0.19 0.05 0.37 -0.75 4.49 4.34 4aahA1 SER 23 HB2 0.20 0.33 0.25 -0.04 3.95 4.68 4aahA1 SER 23 HB3 0.17 -0.05 0.30 -0.04 3.93 4.32 4aahA1 GLN 24 H 0.20 -0.07 -0.06 -0.55 8.47 7.99 4aahA1 GLN 24 HA 0.19 0.17 0.56 -0.75 4.36 4.53 4aahA1 GLN 24 HB2 0.23 -0.07 0.01 -0.04 2.15 2.27 4aahA1 GLN 24 HB3 0.35 -0.01 0.06 -0.04 2.02 2.38 4aahA1 GLN 24 HG2 0.06 0.04 -0.13 -0.04 2.40 2.33 4aahA1 GLN 24 HG3 0.23 -0.04 -0.16 -0.04 2.39 2.38 4aahA1 GLN 24 HE21 0.23 -0.15 0.06 -0.04 6.97 7.07 4aahA1 GLN 24 HE22 0.10 0.76 0.21 -0.04 7.69 8.72 4aahA1 HIS 25 H 0.20 0.11 0.09 -0.55 8.41 8.26 4aahA1 HIS 25 HA 0.20 0.01 0.42 -0.75 4.63 4.51 4aahA1 HIS 25 HB2 0.12 0.03 -0.03 -0.04 3.26 3.35 4aahA1 HIS 25 HB3 0.20 0.16 0.07 -0.04 3.20 3.59 4aahA1 HIS 25 HD2 0.26 -0.05 0.07 -0.04 6.97 7.20 4aahA1 HIS 25 HE1 0.17 0.02 -0.12 -0.04 7.75 7.78 4aahA1 ASN 26 H 0.17 0.09 0.11 -0.55 8.53 8.35 4aahA1 ASN 26 HA 0.27 0.19 1.02 -0.75 4.76 5.49 4aahA1 ASN 26 HB2 0.40 -0.10 0.18 -0.04 2.88 3.31 4aahA1 ASN 26 HB3 0.38 0.03 0.02 -0.04 2.79 3.18 4aahA1 ASN 26 HD21 0.29 -0.13 -0.01 -0.04 7.03 7.13 4aahA1 ASN 26 HD22 0.32 0.62 0.16 -0.04 7.74 8.80 4aahA1 SER 27 H 0.17 0.45 0.42 -0.55 8.46 8.96 4aahA1 SER 27 HA 0.15 0.25 0.94 -0.75 4.49 5.07 4aahA1 SER 27 HB2 0.22 0.18 -0.07 -0.04 3.95 4.24 4aahA1 SER 27 HB3 0.05 -0.04 0.15 -0.04 3.93 4.05 4aahA1 PRO 28 HA 0.07 0.08 0.52 -0.51 4.44 4.61 4aahA1 PRO 28 HB2 0.05 0.00 0.09 -0.04 2.28 2.38 4aahA1 PRO 28 HB3 0.07 0.05 0.15 -0.04 2.02 2.25 4aahA1 PRO 28 HG2 0.06 -0.00 0.09 -0.04 2.03 2.14 4aahA1 PRO 28 HG3 0.06 0.10 0.12 -0.04 2.03 2.27 4aahA1 PRO 28 HD2 0.10 0.13 0.31 -0.04 3.68 4.18 4aahA1 PRO 28 HD3 0.09 0.22 0.25 -0.04 3.65 4.18 4aahA1 LEU 29 H 0.04 0.10 -0.34 -0.55 8.37 7.62 4aahA1 LEU 29 HA 0.00 0.02 0.48 -0.75 4.35 4.10 4aahA1 LEU 29 HB2 -0.04 0.04 0.06 -0.04 1.64 1.67 4aahA1 LEU 29 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 4aahA1 LEU 29 HG 0.05 0.00 0.04 -0.04 1.64 1.69 4aahA1 LEU 29 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 4aahA1 LEU 29 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 4aahA1 ALA 30 H -0.01 0.15 0.18 -0.55 8.40 8.17 4aahA1 ALA 30 HA -0.02 0.19 0.77 -0.75 4.34 4.53 4aahA1 ALA 30 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 4aahA1 GLN 31 H -0.04 0.02 -0.03 -0.55 8.47 7.87 4aahA1 GLN 31 HA -0.04 0.11 0.49 -0.75 4.36 4.17 4aahA1 GLN 31 HB2 -0.05 0.03 0.10 -0.04 2.15 2.19 4aahA1 GLN 31 HB3 -0.09 -0.07 0.11 -0.04 2.02 1.93 4aahA1 GLN 31 HG2 -0.09 0.02 -0.24 -0.04 2.40 2.04 4aahA1 GLN 31 HG3 -0.06 0.04 0.07 -0.04 2.39 2.39 4aahA1 GLN 31 HE21 -0.09 0.28 0.26 -0.04 6.97 7.39 4aahA1 GLN 31 HE22 -0.06 -0.02 0.09 -0.04 7.69 7.66 4aahA1 ILE 32 H -0.06 0.04 -0.20 -0.55 8.25 7.48 4aahA1 ILE 32 HA -0.05 0.12 0.62 -0.75 4.18 4.12 4aahA1 ILE 32 HB 0.01 -0.02 -0.05 -0.04 1.89 1.79 4aahA1 ILE 32 HG12 -0.14 0.03 -0.13 -0.04 1.49 1.22 4aahA1 ILE 32 HG13 -0.15 -0.12 -0.10 -0.04 1.21 0.80 4aahA1 ILE 32 HG23 0.06 0.01 -0.21 -0.04 0.93 0.76 4aahA1 ILE 32 HD13 -0.28 0.05 -0.18 -0.04 0.88 0.43 4aahA1 ASN 33 H -0.03 0.11 0.16 -0.55 8.53 8.23 4aahA1 ASN 33 HA -0.03 0.20 0.68 -0.75 4.76 4.86 4aahA1 ASN 33 HB2 -0.02 0.02 0.24 -0.04 2.88 3.08 4aahA1 ASN 33 HB3 -0.02 0.21 -0.11 -0.04 2.79 2.83 4aahA1 ASN 33 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 4aahA1 ASN 33 HD22 -0.02 0.25 -0.08 -0.04 7.74 7.84 4aahA1 LYS 34 H -0.04 0.51 0.23 -0.55 8.42 8.56 4aahA1 LYS 34 HA -0.09 0.06 0.30 -0.75 4.32 3.85 4aahA1 LYS 34 HB2 -0.03 0.01 0.10 -0.04 1.87 1.90 4aahA1 LYS 34 HB3 -0.05 0.02 0.05 -0.04 1.79 1.77 4aahA1 LYS 34 HG2 -0.08 -0.04 0.08 -0.04 1.46 1.39 4aahA1 LYS 34 HG3 -0.06 0.13 0.16 -0.04 1.46 1.65 4aahA1 LYS 34 HD2 -0.01 0.03 0.10 -0.04 1.69 1.76 4aahA1 LYS 34 HD3 -0.03 -0.03 0.07 -0.04 1.68 1.65 4aahA1 LYS 34 HE2 -0.02 0.02 0.25 -0.04 2.99 3.20 4aahA1 LYS 34 HE3 0.02 0.02 0.21 -0.04 2.99 3.20 4aahA1 SER 35 H -0.03 0.03 -0.46 -0.55 8.46 7.45 4aahA1 SER 35 HA -0.02 0.24 0.78 -0.75 4.49 4.73 4aahA1 SER 35 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 4aahA1 SER 35 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.87 4aahA1 ASN 36 H -0.03 0.08 -0.11 -0.55 8.53 7.92 4aahA1 ASN 36 HA -0.02 0.17 0.55 -0.75 4.76 4.70 4aahA1 ASN 36 HB2 -0.04 -0.18 0.23 -0.04 2.88 2.85 4aahA1 ASN 36 HB3 -0.05 0.03 -0.14 -0.04 2.79 2.58 4aahA1 ASN 36 HD21 -0.04 -0.01 0.09 -0.04 7.03 7.03 4aahA1 ASN 36 HD22 -0.04 0.22 0.35 -0.04 7.74 8.22 4aahA1 VAL 37 H -0.06 0.52 0.09 -0.55 8.24 8.25 4aahA1 VAL 37 HA -0.16 -0.02 0.30 -0.75 4.13 3.49 4aahA1 VAL 37 HB -0.14 0.07 -0.09 -0.04 2.12 1.91 4aahA1 VAL 37 HG13 -0.09 0.05 -0.20 -0.04 0.97 0.69 4aahA1 VAL 37 HG23 -0.41 -0.01 -0.18 -0.04 0.95 0.32 4aahA1 LYS 38 H 0.01 0.10 -0.44 -0.55 8.42 7.54 4aahA1 LYS 38 HA 0.29 0.11 0.35 -0.75 4.32 4.32 4aahA1 LYS 38 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.85 4aahA1 LYS 38 HB3 0.09 0.01 -0.03 -0.04 1.79 1.82 4aahA1 LYS 38 HG2 0.11 0.05 0.13 -0.04 1.46 1.71 4aahA1 LYS 38 HG3 0.06 0.02 0.08 -0.04 1.46 1.58 4aahA1 LYS 38 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 4aahA1 LYS 38 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 4aahA1 LYS 38 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 4aahA1 LYS 38 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 4aahA1 ASN 39 H 0.01 0.68 -0.30 -0.55 8.53 8.37 4aahA1 ASN 39 HA 0.11 0.17 0.82 -0.75 4.76 5.11 4aahA1 ASN 39 HB2 0.00 0.00 0.03 -0.04 2.88 2.87 4aahA1 ASN 39 HB3 0.03 -0.02 0.16 -0.04 2.79 2.92 4aahA1 ASN 39 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 4aahA1 ASN 39 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.74 4aahA1 VAL 40 H -0.12 0.53 -0.13 -0.55 8.24 7.97 4aahA1 VAL 40 HA -0.08 0.03 0.37 -0.75 4.13 3.69 4aahA1 VAL 40 HB -1.07 0.06 -0.01 -0.04 2.12 1.06 4aahA1 VAL 40 HG13 -0.34 -0.04 -0.20 -0.04 0.97 0.34 4aahA1 VAL 40 HG23 -0.24 -0.03 -0.11 -0.04 0.95 0.53 4aahA1 LYS 41 H 0.06 0.93 0.50 -0.55 8.42 9.36 4aahA1 LYS 41 HA 0.34 0.09 0.69 -0.75 4.32 4.68 4aahA1 LYS 41 HB2 0.14 -0.08 0.12 -0.04 1.87 2.01 4aahA1 LYS 41 HB3 0.14 0.13 -0.20 -0.04 1.79 1.82 4aahA1 LYS 41 HG2 0.05 -0.06 -0.04 -0.04 1.46 1.37 4aahA1 LYS 41 HG3 0.06 0.17 -0.16 -0.04 1.46 1.49 4aahA1 LYS 41 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.63 4aahA1 LYS 41 HD3 0.06 0.13 -0.01 -0.04 1.68 1.83 4aahA1 LYS 41 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 4aahA1 LYS 41 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.85 4aahA1 ALA 42 H -0.01 0.10 0.13 -0.55 8.40 8.08 4aahA1 ALA 42 HA -0.66 0.09 0.51 -0.75 4.34 3.52 4aahA1 ALA 42 HB3 -0.43 0.00 0.07 -0.04 1.41 1.01 4aahA1 ALA 43 H -0.38 0.65 0.46 -0.55 8.40 8.59 4aahA1 ALA 43 HA 0.05 0.16 0.80 -0.75 4.34 4.59 4aahA1 ALA 43 HB3 0.07 -0.02 -0.17 -0.04 1.41 1.24 4aahA1 TRP 44 H -0.31 0.30 0.30 -0.55 7.97 7.72 4aahA1 TRP 44 HA -0.07 0.04 0.26 -0.75 4.62 4.10 4aahA1 TRP 44 HB2 -0.05 -0.01 0.17 -0.04 3.23 3.29 4aahA1 TRP 44 HB3 -0.05 0.41 0.38 -0.04 3.23 3.93 4aahA1 TRP 44 HD1 -0.08 0.06 -0.30 -0.04 7.22 6.86 4aahA1 TRP 44 HE1 -0.29 0.00 -0.17 -0.04 10.20 9.70 4aahA1 TRP 44 HE3 -0.03 0.18 -0.34 -0.04 7.59 7.36 4aahA1 TRP 44 HZ2 -0.23 -0.02 -0.19 -0.04 7.44 6.96 4aahA1 TRP 44 HZ3 -0.06 0.01 -0.34 -0.04 7.13 6.70 4aahA1 TRP 44 HH2 -0.25 -0.01 -0.22 -0.04 7.19 6.67 4aahA1 SER 45 H 0.38 0.27 0.20 -0.55 8.46 8.77 4aahA1 SER 45 HA -0.03 0.21 0.88 -0.75 4.49 4.80 4aahA1 SER 45 HB2 0.13 0.01 0.16 -0.04 3.95 4.20 4aahA1 SER 45 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.96 4aahA1 PHE 46 H 0.23 0.63 0.32 -0.55 8.34 8.97 4aahA1 PHE 46 HA 0.06 0.09 0.64 -0.75 4.62 4.66 4aahA1 PHE 46 HB2 0.33 0.10 -0.21 -0.04 3.15 3.33 4aahA1 PHE 46 HB3 0.12 -0.07 -0.03 -0.04 3.06 3.04 4aahA1 PHE 46 HD2 -0.08 -0.04 -0.20 -0.04 7.28 6.92 4aahA1 PHE 46 HE2 -0.41 -0.04 -0.16 -0.04 7.38 6.74 4aahA1 PHE 46 HZ -0.95 -0.04 -0.10 -0.04 7.32 6.19 4aahA1 SER 47 H -0.58 0.19 0.16 -0.55 8.46 7.69 4aahA1 SER 47 HA -0.24 0.19 1.07 -0.75 4.49 4.76 4aahA1 SER 47 HB2 -0.10 -0.00 0.08 -0.04 3.95 3.88 4aahA1 SER 47 HB3 -0.27 0.00 0.14 -0.04 3.93 3.77 4aahA1 THR 48 H -0.26 0.63 0.27 -0.55 8.28 8.37 4aahA1 THR 48 HA -0.33 0.14 0.56 -0.75 4.39 4.00 4aahA1 THR 48 HB 0.31 0.00 -0.07 -0.04 4.32 4.51 4aahA1 THR 48 HG23 0.16 0.01 -0.20 -0.04 1.22 1.15 4aahA1 GLY 49 H -0.17 0.10 0.01 -0.55 8.43 7.83 4aahA1 GLY 49 HA2 -0.08 -0.02 0.23 -0.51 4.01 3.63 4aahA1 GLY 49 HA3 -0.06 0.10 0.38 -0.51 4.01 3.92 4aahA1 VAL 50 H 0.02 0.14 -0.07 -0.55 8.24 7.77 4aahA1 VAL 50 HA 0.07 0.09 0.67 -0.75 4.13 4.20 4aahA1 VAL 50 HB 0.24 -0.11 -0.06 -0.04 2.12 2.15 4aahA1 VAL 50 HG13 0.11 0.09 -0.08 -0.04 0.97 1.05 4aahA1 VAL 50 HG23 0.09 0.02 -0.25 -0.04 0.95 0.77 4aahA1 LEU 51 H 0.08 0.07 0.03 -0.55 8.37 8.00 4aahA1 LEU 51 HA 0.06 0.23 0.69 -0.75 4.35 4.58 4aahA1 LEU 51 HB2 0.03 0.01 0.09 -0.04 1.64 1.72 4aahA1 LEU 51 HB3 0.02 -0.30 0.27 -0.04 1.64 1.59 4aahA1 LEU 51 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 4aahA1 LEU 51 HD13 0.00 -0.00 -0.22 -0.04 0.93 0.67 4aahA1 LEU 51 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 4aahA1 ASN 52 H 0.03 0.01 0.16 -0.55 8.53 8.18 4aahA1 ASN 52 HA -0.01 -0.00 0.35 -0.75 4.76 4.34 4aahA1 ASN 52 HB2 0.05 0.33 0.14 -0.04 2.88 3.37 4aahA1 ASN 52 HB3 0.03 -0.26 0.21 -0.04 2.79 2.72 4aahA1 ASN 52 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 4aahA1 ASN 52 HD22 0.06 0.04 -0.29 -0.04 7.74 7.51 4aahA1 GLY 53 H 0.05 -0.10 0.07 -0.55 8.43 7.91 4aahA1 GLY 53 HA2 0.13 0.20 -0.07 -0.51 4.01 3.76 4aahA1 GLY 53 HA3 0.10 -0.21 0.14 -0.51 4.01 3.53 4aahA1 HIS 54 H 0.22 0.70 0.09 -0.55 8.41 8.88 4aahA1 HIS 54 HA 0.04 0.09 0.75 -0.75 4.63 4.75 4aahA1 HIS 54 HB2 -0.02 0.11 0.10 -0.04 3.26 3.41 4aahA1 HIS 54 HB3 -0.05 0.02 0.05 -0.04 3.20 3.18 4aahA1 HIS 54 HD2 -0.09 0.15 0.11 -0.04 6.97 7.09 4aahA1 HIS 54 HE1 -0.00 0.25 -0.30 -0.04 7.75 7.66 4aahA1 GLU 55 H 0.13 0.13 -0.05 -0.55 8.60 8.27 4aahA1 GLU 55 HA 0.30 0.11 0.42 -0.75 4.29 4.36 4aahA1 GLU 55 HB2 0.27 -0.13 -0.16 -0.04 2.09 2.04 4aahA1 GLU 55 HB3 0.38 0.03 -0.04 -0.04 1.99 2.32 4aahA1 GLU 55 HG2 0.40 0.32 -0.08 -0.04 2.34 2.94 4aahA1 GLU 55 HG3 0.30 -0.16 -0.33 -0.04 2.34 2.10 4aahA1 GLY 56 H 0.41 0.07 0.21 -0.55 8.43 8.57 4aahA1 GLY 56 HA2 0.48 0.08 0.42 -0.51 4.01 4.48 4aahA1 GLY 56 HA3 0.50 0.14 0.39 -0.51 4.01 4.53 4aahA1 ALA 57 H 0.37 0.37 0.28 -0.55 8.40 8.87 4aahA1 ALA 57 HA 0.20 -0.00 0.43 -0.75 4.34 4.21 4aahA1 ALA 57 HB3 0.16 0.07 0.03 -0.04 1.41 1.62 4aahA1 PRO 58 HA 0.20 0.15 0.70 -0.51 4.44 4.98 4aahA1 PRO 58 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.17 4aahA1 PRO 58 HB3 0.06 -0.07 0.04 -0.04 2.02 2.02 4aahA1 PRO 58 HG2 -0.08 0.00 -0.13 -0.04 2.03 1.78 4aahA1 PRO 58 HG3 -0.03 -0.02 -0.11 -0.04 2.03 1.83 4aahA1 PRO 58 HD2 -0.01 0.11 0.08 -0.04 3.68 3.83 4aahA1 PRO 58 HD3 0.07 0.10 0.03 -0.04 3.65 3.82 4aahA1 LEU 59 H 0.17 0.38 0.32 -0.55 8.37 8.70 4aahA1 LEU 59 HA 0.35 0.31 0.80 -0.75 4.35 5.05 4aahA1 LEU 59 HB2 0.19 -0.09 0.09 -0.04 1.64 1.79 4aahA1 LEU 59 HB3 0.10 -0.04 -0.11 -0.04 1.64 1.56 4aahA1 LEU 59 HG 0.15 -0.02 -0.12 -0.04 1.64 1.61 4aahA1 LEU 59 HD13 0.05 -0.02 -0.34 -0.04 0.93 0.58 4aahA1 LEU 59 HD23 0.21 0.03 -0.24 -0.04 0.89 0.85 4aahA1 VAL 60 H 0.23 0.55 0.19 -0.55 8.24 8.66 4aahA1 VAL 60 HA -0.04 0.34 1.04 -0.75 4.13 4.71 4aahA1 VAL 60 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 4aahA1 VAL 60 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 4aahA1 VAL 60 HG23 -0.73 -0.01 -0.22 -0.04 0.95 -0.05 4aahA1 ILE 61 H 0.05 0.65 0.06 -0.55 8.25 8.46 4aahA1 ILE 61 HA -0.08 0.09 0.82 -0.75 4.18 4.25 4aahA1 ILE 61 HB -0.04 0.02 0.05 -0.04 1.89 1.88 4aahA1 ILE 61 HG12 -1.08 -0.04 -0.10 -0.04 1.49 0.22 4aahA1 ILE 61 HG13 -0.24 0.11 -0.55 -0.04 1.21 0.49 4aahA1 ILE 61 HG23 -0.37 -0.03 -0.14 -0.04 0.93 0.35 4aahA1 ILE 61 HD13 -0.20 0.03 -0.23 -0.04 0.88 0.43 4aahA1 GLY 62 H 0.02 0.21 0.06 -0.55 8.43 8.16 4aahA1 GLY 62 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 4aahA1 GLY 62 HA3 0.04 0.04 0.61 -0.51 4.01 4.19 4aahA1 ASP 63 H 0.04 0.17 0.15 -0.55 8.40 8.22 4aahA1 ASP 63 HA 0.03 0.22 0.69 -0.75 4.63 4.81 4aahA1 ASP 63 HB2 0.06 -0.07 0.16 -0.04 2.71 2.82 4aahA1 ASP 63 HB3 0.22 0.02 0.01 -0.04 2.70 2.92 4aahA1 MET 64 H -0.04 0.28 -0.39 -0.55 8.47 7.78 4aahA1 MET 64 HA -0.28 0.31 1.16 -0.75 4.52 4.96 4aahA1 MET 64 HB2 0.07 0.07 0.07 -0.04 2.15 2.32 4aahA1 MET 64 HB3 -0.49 0.09 -0.00 -0.04 2.03 1.59 4aahA1 MET 64 HG2 -0.04 -0.22 -0.30 -0.04 2.63 2.02 4aahA1 MET 64 HG3 0.08 0.00 -0.03 -0.04 2.56 2.57 4aahA1 MET 64 HE3 -0.03 -0.04 -0.06 -0.04 2.10 1.93 4aahA1 MET 65 H -0.46 0.73 0.34 -0.55 8.47 8.53 4aahA1 MET 65 HA -0.23 0.31 0.99 -0.75 4.52 4.83 4aahA1 MET 65 HB2 -0.31 -0.04 -0.13 -0.04 2.15 1.63 4aahA1 MET 65 HB3 -0.27 -0.03 -0.05 -0.04 2.03 1.64 4aahA1 MET 65 HG2 -0.14 0.02 -0.21 -0.04 2.63 2.25 4aahA1 MET 65 HG3 -0.22 0.07 -0.13 -0.04 2.56 2.23 4aahA1 MET 65 HE3 -0.26 -0.01 -0.22 -0.04 2.10 1.57 4aahA1 TYR 66 H 0.01 0.58 0.25 -0.55 8.29 8.58 4aahA1 TYR 66 HA -0.19 0.31 0.93 -0.75 4.56 4.85 4aahA1 TYR 66 HB2 -0.01 -0.08 0.13 -0.04 3.06 3.07 4aahA1 TYR 66 HB3 -0.05 0.04 -0.03 -0.04 2.98 2.90 4aahA1 TYR 66 HD2 -0.16 0.09 -0.19 -0.04 7.15 6.84 4aahA1 TYR 66 HE2 0.09 0.03 -0.13 -0.04 6.85 6.80 4aahA1 VAL 67 H -0.05 0.63 0.31 -0.55 8.24 8.58 4aahA1 VAL 67 HA 0.15 0.11 0.79 -0.75 4.13 4.43 4aahA1 VAL 67 HB 0.13 -0.02 -0.02 -0.04 2.12 2.17 4aahA1 VAL 67 HG13 0.16 0.02 -0.15 -0.04 0.97 0.96 4aahA1 VAL 67 HG23 -0.22 0.02 -0.22 -0.04 0.95 0.49 4aahA1 HIS 68 H 0.21 0.26 0.12 -0.55 8.41 8.46 4aahA1 HIS 68 HA 0.08 0.36 0.89 -0.75 4.63 5.20 4aahA1 HIS 68 HB2 0.07 0.08 0.01 -0.04 3.26 3.39 4aahA1 HIS 68 HB3 0.10 -0.08 -0.20 -0.04 3.20 2.97 4aahA1 HIS 68 HD2 0.10 0.02 -0.21 -0.04 6.97 6.83 4aahA1 HIS 68 HE1 0.20 -0.09 -0.10 -0.04 7.75 7.72 4aahA1 SER 69 H 0.09 0.31 0.17 -0.55 8.46 8.48 4aahA1 SER 69 HA -0.05 0.17 0.90 -0.75 4.49 4.75 4aahA1 SER 69 HB2 0.22 -0.05 0.04 -0.04 3.95 4.11 4aahA1 SER 69 HB3 0.28 -0.03 -0.10 -0.04 3.93 4.05 4aahA1 ALA 70 H -0.57 0.12 0.07 -0.55 8.40 7.48 4aahA1 ALA 70 HA -0.05 0.02 0.45 -0.75 4.34 4.00 4aahA1 ALA 70 HB3 -0.14 0.07 0.06 -0.04 1.41 1.36 4aahA1 PHE 71 H 0.20 0.69 0.31 -0.55 8.34 8.98 4aahA1 PHE 71 HA 0.02 -0.03 0.38 -0.75 4.62 4.24 4aahA1 PHE 71 HB2 0.03 0.04 0.17 -0.04 3.15 3.35 4aahA1 PHE 71 HB3 0.03 -0.02 0.15 -0.04 3.06 3.18 4aahA1 PHE 71 HD2 0.03 -0.00 -0.13 -0.04 7.28 7.13 4aahA1 PHE 71 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.23 4aahA1 PHE 71 HZ 0.01 0.13 -0.27 -0.04 7.32 7.15 4aahA1 PRO 72 HA -1.25 -0.05 0.27 -0.51 4.44 2.90 4aahA1 PRO 72 HB2 -0.41 0.09 0.10 -0.04 2.28 2.02 4aahA1 PRO 72 HB3 -0.84 -0.03 0.06 -0.04 2.02 1.17 4aahA1 PRO 72 HG2 -0.16 0.04 -0.00 -0.04 2.03 1.87 4aahA1 PRO 72 HG3 -0.16 0.02 0.06 -0.04 2.03 1.91 4aahA1 PRO 72 HD2 -0.04 0.11 0.15 -0.04 3.68 3.86 4aahA1 PRO 72 HD3 -0.04 0.07 0.26 -0.04 3.65 3.90 4aahA1 ASN 73 H -0.07 0.78 0.26 -0.55 8.53 8.95 4aahA1 ASN 73 HA 0.03 0.27 0.24 -0.75 4.76 4.54 4aahA1 ASN 73 HB2 -0.04 0.09 0.13 -0.04 2.88 3.02 4aahA1 ASN 73 HB3 0.05 0.12 0.15 -0.04 2.79 3.06 4aahA1 ASN 73 HD21 0.14 0.02 -0.12 -0.04 7.03 7.04 4aahA1 ASN 73 HD22 0.11 0.20 -0.10 -0.04 7.74 7.91 4aahA1 ASN 74 H -0.03 0.07 0.00 -0.55 8.53 8.03 4aahA1 ASN 74 HA -0.13 0.22 0.64 -0.75 4.76 4.73 4aahA1 ASN 74 HB2 -0.17 -0.05 -0.08 -0.04 2.88 2.54 4aahA1 ASN 74 HB3 -0.38 0.04 0.01 -0.04 2.79 2.41 4aahA1 ASN 74 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.95 4aahA1 ASN 74 HD22 0.23 0.09 -0.08 -0.04 7.74 7.94 4aahA1 THR 75 H -0.23 0.93 0.47 -0.55 8.28 8.91 4aahA1 THR 75 HA -0.17 0.34 1.18 -0.75 4.39 4.99 4aahA1 THR 75 HB 0.21 -0.12 0.05 -0.04 4.32 4.41 4aahA1 THR 75 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 4aahA1 TYR 76 H -0.13 0.60 0.27 -0.55 8.29 8.48 4aahA1 TYR 76 HA -0.24 0.21 1.05 -0.75 4.56 4.83 4aahA1 TYR 76 HB2 -0.27 -0.08 0.06 -0.04 3.06 2.72 4aahA1 TYR 76 HB3 -0.23 0.05 -0.08 -0.04 2.98 2.68 4aahA1 TYR 76 HD2 0.11 -0.00 -0.18 -0.04 7.15 7.04 4aahA1 TYR 76 HE2 0.11 -0.02 -0.16 -0.04 6.85 6.73 4aahA1 ALA 77 H -0.65 0.80 0.33 -0.55 8.40 8.33 4aahA1 ALA 77 HA -0.82 0.30 1.02 -0.75 4.34 4.08 4aahA1 ALA 77 HB3 -1.43 -0.03 0.01 -0.04 1.41 -0.07 4aahA1 LEU 78 H -0.57 0.80 0.38 -0.55 8.37 8.43 4aahA1 LEU 78 HA -0.33 0.19 1.03 -0.75 4.35 4.48 4aahA1 LEU 78 HB2 -0.39 -0.10 -0.04 -0.04 1.64 1.07 4aahA1 LEU 78 HB3 -0.43 0.08 -0.08 -0.04 1.64 1.17 4aahA1 LEU 78 HG -0.50 -0.03 -0.33 -0.04 1.64 0.73 4aahA1 LEU 78 HD13 -0.60 0.01 -0.15 -0.04 0.93 0.14 4aahA1 LEU 78 HD23 -0.35 0.05 -0.20 -0.04 0.89 0.36 4aahA1 ASN 79 H -0.25 0.30 0.18 -0.55 8.53 8.21 4aahA1 ASN 79 HA -0.24 0.26 0.90 -0.75 4.76 4.93 4aahA1 ASN 79 HB2 -0.12 0.04 0.08 -0.04 2.88 2.84 4aahA1 ASN 79 HB3 -0.15 -0.00 0.13 -0.04 2.79 2.73 4aahA1 ASN 79 HD21 -0.02 0.09 0.02 -0.04 7.03 7.07 4aahA1 ASN 79 HD22 -0.16 -1.20 -0.17 -0.04 7.74 6.17 4aahA1 LEU 80 H -0.37 1.03 0.31 -0.55 8.37 8.80 4aahA1 LEU 80 HA -0.56 0.06 0.25 -0.75 4.35 3.35 4aahA1 LEU 80 HB2 -0.62 0.11 0.06 -0.04 1.64 1.15 4aahA1 LEU 80 HB3 -1.95 -0.04 -0.03 -0.04 1.64 -0.42 4aahA1 LEU 80 HG -0.45 -0.01 -0.11 -0.04 1.64 1.03 4aahA1 LEU 80 HD13 -0.28 0.01 -0.22 -0.04 0.93 0.40 4aahA1 LEU 80 HD23 -0.36 0.00 -0.30 -0.04 0.89 0.20 4aahA1 ASN 81 H -0.24 0.01 -0.65 -0.55 8.53 7.10 4aahA1 ASN 81 HA 0.07 0.12 0.56 -0.75 4.76 4.75 4aahA1 ASN 81 HB2 -0.02 -0.04 0.03 -0.04 2.88 2.80 4aahA1 ASN 81 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 4aahA1 ASN 81 HD21 0.19 -0.03 -0.00 -0.04 7.03 7.15 4aahA1 ASN 81 HD22 0.14 0.04 0.06 -0.04 7.74 7.94 4aahA1 ASP 82 H -0.28 0.63 -0.39 -0.55 8.40 7.81 4aahA1 ASP 82 HA -0.23 0.10 0.51 -0.75 4.63 4.26 4aahA1 ASP 82 HB2 -0.10 0.21 -0.06 -0.04 2.71 2.72 4aahA1 ASP 82 HB3 -0.13 -0.06 -0.04 -0.04 2.70 2.43 4aahA1 PRO 83 HA -0.70 0.09 0.31 -0.51 4.44 3.63 4aahA1 PRO 83 HB2 -0.99 0.03 -0.13 -0.04 2.28 1.16 4aahA1 PRO 83 HB3 -2.50 0.02 -0.03 -0.04 2.02 -0.53 4aahA1 PRO 83 HG2 -1.21 0.06 -0.03 -0.04 2.03 0.81 4aahA1 PRO 83 HG3 -1.35 0.04 -0.04 -0.04 2.03 0.64 4aahA1 PRO 83 HD2 -0.41 0.09 0.07 -0.04 3.68 3.39 4aahA1 PRO 83 HD3 -0.47 0.26 -0.19 -0.04 3.65 3.22 4aahA1 GLY 84 H -0.28 0.01 -0.58 -0.55 8.43 7.03 4aahA1 GLY 84 HA2 -0.13 0.09 0.39 -0.51 4.01 3.85 4aahA1 GLY 84 HA3 -0.13 -0.02 0.21 -0.51 4.01 3.55 4aahA1 LYS 85 H -0.19 0.53 -0.15 -0.55 8.42 8.07 4aahA1 LYS 85 HA -0.07 0.20 1.15 -0.75 4.32 4.85 4aahA1 LYS 85 HB2 -0.09 -0.04 -0.03 -0.04 1.87 1.66 4aahA1 LYS 85 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.69 4aahA1 LYS 85 HG2 -0.09 -0.11 -0.26 -0.04 1.46 0.96 4aahA1 LYS 85 HG3 -0.09 0.01 0.02 -0.04 1.46 1.35 4aahA1 LYS 85 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 4aahA1 LYS 85 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.59 4aahA1 LYS 85 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.87 4aahA1 LYS 85 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.78 4aahA1 ILE 86 H -0.04 0.18 0.08 -0.55 8.25 7.92 4aahA1 ILE 86 HA -0.14 0.19 0.67 -0.75 4.18 4.15 4aahA1 ILE 86 HB 0.03 -0.04 0.16 -0.04 1.89 2.00 4aahA1 ILE 86 HG12 0.06 0.04 -0.14 -0.04 1.49 1.42 4aahA1 ILE 86 HG13 0.05 0.02 -0.09 -0.04 1.21 1.15 4aahA1 ILE 86 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.73 4aahA1 ILE 86 HD13 0.12 -0.00 -0.05 -0.04 0.88 0.91 4aahA1 VAL 87 H -0.17 0.37 0.30 -0.55 8.24 8.20 4aahA1 VAL 87 HA 0.02 -0.01 0.36 -0.75 4.13 3.74 4aahA1 VAL 87 HB -0.14 0.06 -0.01 -0.04 2.12 1.99 4aahA1 VAL 87 HG13 0.16 -0.01 -0.09 -0.04 0.97 0.99 4aahA1 VAL 87 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 4aahA1 TRP 88 H -0.21 0.38 0.10 -0.55 7.97 7.69 4aahA1 TRP 88 HA 0.02 0.13 0.44 -0.75 4.62 4.46 4aahA1 TRP 88 HB2 0.03 0.03 0.08 -0.04 3.23 3.32 4aahA1 TRP 88 HB3 0.02 0.14 0.02 -0.04 3.23 3.36 4aahA1 TRP 88 HD1 0.02 0.12 -0.44 -0.04 7.22 6.88 4aahA1 TRP 88 HE1 0.15 0.22 -0.53 -0.04 10.20 10.00 4aahA1 TRP 88 HE3 0.05 0.09 -0.50 -0.04 7.59 7.19 4aahA1 TRP 88 HZ2 0.19 -0.02 -0.12 -0.04 7.44 7.46 4aahA1 TRP 88 HZ3 0.04 0.00 -0.23 -0.04 7.13 6.90 4aahA1 TRP 88 HH2 0.01 -0.01 -0.18 -0.04 7.19 6.97 4aahA1 GLN 89 H 0.36 0.28 0.18 -0.55 8.47 8.75 4aahA1 GLN 89 HA -0.02 0.32 0.86 -0.75 4.36 4.77 4aahA1 GLN 89 HB2 0.04 0.06 -0.01 -0.04 2.15 2.19 4aahA1 GLN 89 HB3 0.21 -0.01 -0.03 -0.04 2.02 2.14 4aahA1 GLN 89 HG2 0.15 -0.06 0.00 -0.04 2.40 2.45 4aahA1 GLN 89 HG3 0.10 -0.02 -0.18 -0.04 2.39 2.25 4aahA1 GLN 89 HE21 0.11 -0.01 -0.06 -0.04 6.97 6.97 4aahA1 GLN 89 HE22 0.12 0.02 -0.15 -0.04 7.69 7.64 4aahA1 HIS 90 H 0.03 0.78 0.36 -0.55 8.41 9.03 4aahA1 HIS 90 HA 0.09 0.10 0.83 -0.75 4.63 4.90 4aahA1 HIS 90 HB2 0.25 0.06 -0.08 -0.04 3.26 3.45 4aahA1 HIS 90 HB3 0.21 -0.02 0.08 -0.04 3.20 3.43 4aahA1 HIS 90 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 4aahA1 HIS 90 HE1 -0.05 -0.03 -0.14 -0.04 7.75 7.48 4aahA1 LYS 91 H -0.42 0.20 0.02 -0.55 8.42 7.66 4aahA1 LYS 91 HA -0.22 0.18 0.73 -0.75 4.32 4.25 4aahA1 LYS 91 HB2 -0.11 -0.03 0.09 -0.04 1.87 1.78 4aahA1 LYS 91 HB3 -0.10 0.06 -0.01 -0.04 1.79 1.70 4aahA1 LYS 91 HG2 -0.08 0.05 -0.06 -0.04 1.46 1.33 4aahA1 LYS 91 HG3 -0.06 -0.07 -0.40 -0.04 1.46 0.89 4aahA1 LYS 91 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.58 4aahA1 LYS 91 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 4aahA1 LYS 91 HE2 0.09 0.03 -0.06 -0.04 2.99 3.01 4aahA1 LYS 91 HE3 0.25 0.01 -0.10 -0.04 2.99 3.11 4aahA1 PRO 92 HA -0.19 -0.00 0.40 -0.51 4.44 4.13 4aahA1 PRO 92 HB2 -0.16 -0.01 -0.13 -0.04 2.28 1.94 4aahA1 PRO 92 HB3 -0.07 -0.05 -0.02 -0.04 2.02 1.85 4aahA1 PRO 92 HG2 -0.07 0.27 0.08 -0.04 2.03 2.26 4aahA1 PRO 92 HG3 0.06 -0.03 -0.05 -0.04 2.03 1.96 4aahA1 PRO 92 HD2 -0.17 0.14 -0.13 -0.04 3.68 3.48 4aahA1 PRO 92 HD3 -0.22 0.14 -0.20 -0.04 3.65 3.32 4aahA1 LYS 93 H -0.10 0.17 0.11 -0.55 8.42 8.05 4aahA1 LYS 93 HA -0.08 0.18 0.81 -0.75 4.32 4.48 4aahA1 LYS 93 HB2 -0.05 0.05 0.08 -0.04 1.87 1.91 4aahA1 LYS 93 HB3 -0.04 -0.04 0.18 -0.04 1.79 1.85 4aahA1 LYS 93 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.22 4aahA1 LYS 93 HG3 -0.03 0.05 0.04 -0.04 1.46 1.47 4aahA1 LYS 93 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 4aahA1 LYS 93 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 4aahA1 LYS 93 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 4aahA1 LYS 93 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 4aahA1 GLN 94 H -0.08 0.32 0.04 -0.55 8.47 8.20 4aahA1 GLN 94 HA -0.03 0.18 0.94 -0.75 4.36 4.69 4aahA1 GLN 94 HB2 -0.18 0.04 -0.03 -0.04 2.15 1.93 4aahA1 GLN 94 HB3 0.15 0.02 -0.02 -0.04 2.02 2.13 4aahA1 GLN 94 HG2 -0.10 0.00 -0.04 -0.04 2.40 2.23 4aahA1 GLN 94 HG3 -0.15 0.03 -0.36 -0.04 2.39 1.87 4aahA1 GLN 94 HE21 -0.16 -0.14 -0.12 -0.04 6.97 6.51 4aahA1 GLN 94 HE22 -0.24 0.32 -0.03 -0.04 7.69 7.70 4aahA1 ASP 95 H 0.05 0.15 0.13 -0.55 8.40 8.18 4aahA1 ASP 95 HA 0.07 0.09 0.49 -0.75 4.63 4.52 4aahA1 ASP 95 HB2 0.04 0.10 0.15 -0.04 2.71 2.95 4aahA1 ASP 95 HB3 0.05 -0.04 0.11 -0.04 2.70 2.78 4aahA1 ALA 96 H 0.08 0.19 0.20 -0.55 8.40 8.32 4aahA1 ALA 96 HA 0.15 0.17 0.44 -0.75 4.34 4.35 4aahA1 ALA 96 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 4aahA1 SER 97 H 0.02 0.04 -0.29 -0.55 8.46 7.69 4aahA1 SER 97 HA -0.03 0.14 0.50 -0.75 4.49 4.34 4aahA1 SER 97 HB2 -0.02 0.10 -0.06 -0.04 3.95 3.93 4aahA1 SER 97 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 4aahA1 THR 98 H -0.01 0.18 -0.29 -0.55 8.28 7.61 4aahA1 THR 98 HA -0.04 0.08 0.26 -0.75 4.39 3.93 4aahA1 THR 98 HB -0.12 0.04 -0.07 -0.04 4.32 4.13 4aahA1 THR 98 HG23 0.07 -0.01 -0.27 -0.04 1.22 0.97 4aahA1 LYS 99 H -0.29 0.18 -0.65 -0.55 8.42 7.10 4aahA1 LYS 99 HA -0.28 0.01 0.30 -0.75 4.32 3.60 4aahA1 LYS 99 HB2 -0.20 0.25 0.08 -0.04 1.87 1.95 4aahA1 LYS 99 HB3 -0.14 -0.02 -0.01 -0.04 1.79 1.57 4aahA1 LYS 99 HG2 -0.56 -0.05 0.01 -0.04 1.46 0.83 4aahA1 LYS 99 HG3 -1.36 -0.09 -0.04 -0.04 1.46 -0.07 4aahA1 LYS 99 HD2 -0.46 -0.01 -0.02 -0.04 1.69 1.16 4aahA1 LYS 99 HD3 -0.25 0.07 0.07 -0.04 1.68 1.53 4aahA1 LYS 99 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 4aahA1 LYS 99 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 4aahA1 ALA 100 H -0.09 0.37 -0.30 -0.55 8.40 7.84 4aahA1 ALA 100 HA -0.03 0.06 0.48 -0.75 4.34 4.09 4aahA1 ALA 100 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 4aahA1 VAL 101 H -0.08 0.45 -0.48 -0.55 8.24 7.58 4aahA1 VAL 101 HA -0.27 0.15 0.72 -0.75 4.13 3.97 4aahA1 VAL 101 HB -0.20 -0.07 0.13 -0.04 2.12 1.94 4aahA1 VAL 101 HG13 -0.17 0.03 -0.05 -0.04 0.97 0.73 4aahA1 VAL 101 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.81 4aahA1 MET 102 H 0.01 0.39 -0.37 -0.55 8.47 7.96 4aahA1 MET 102 HA -0.04 0.05 0.69 -0.75 4.52 4.46 4aahA1 MET 102 HB2 -0.05 0.18 0.07 -0.04 2.15 2.31 4aahA1 MET 102 HB3 -0.02 -0.03 -0.11 -0.04 2.03 1.83 4aahA1 MET 102 HG2 -0.03 -0.02 -0.10 -0.04 2.63 2.44 4aahA1 MET 102 HG3 -0.06 0.15 -0.32 -0.04 2.56 2.29 4aahA1 MET 102 HE3 0.06 0.02 -0.03 -0.04 2.10 2.11 4aahA1 CYS 103 H -0.02 0.12 0.01 -0.55 8.50 8.06 4aahA1 CYS 103 HA 0.05 0.16 0.36 -0.75 4.58 4.40 4aahA1 CYS 103 HB2 -0.16 0.02 -0.05 -0.04 2.97 2.74 4aahA1 CYS 103 HB3 0.06 -0.03 0.01 -0.04 2.97 2.97 4aahA1 CYS 104 H -0.10 0.14 -0.17 -0.55 8.50 7.81 4aahA1 CYS 104 HA -0.10 0.20 0.69 -0.75 4.58 4.61 4aahA1 CYS 104 HB2 -0.14 0.03 0.10 -0.04 2.97 2.93 4aahA1 CYS 104 HB3 -0.09 -0.06 0.11 -0.04 2.97 2.89 4aahA1 ASP 105 H 0.04 0.23 -0.27 -0.55 8.40 7.85 4aahA1 ASP 105 HA 0.28 0.07 0.29 -0.75 4.63 4.52 4aahA1 ASP 105 HB2 0.20 0.12 -0.25 -0.04 2.71 2.73 4aahA1 ASP 105 HB3 0.14 0.11 0.38 -0.04 2.70 3.29 4aahA1 VAL 106 H 0.15 0.15 0.08 -0.55 8.24 8.07 4aahA1 VAL 106 HA 0.06 0.19 0.62 -0.75 4.13 4.25 4aahA1 VAL 106 HB 0.06 -0.00 0.20 -0.04 2.12 2.34 4aahA1 VAL 106 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 4aahA1 VAL 106 HG23 0.13 -0.01 0.14 -0.04 0.95 1.17 4aahA1 VAL 107 H 0.10 0.31 -0.62 -0.55 8.24 7.48 4aahA1 VAL 107 HA 0.08 0.23 0.54 -0.75 4.13 4.23 4aahA1 VAL 107 HB 0.18 0.02 -0.08 -0.04 2.12 2.20 4aahA1 VAL 107 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.97 4aahA1 VAL 107 HG23 0.15 0.04 -0.13 -0.04 0.95 0.97 4aahA1 ASP 108 H 0.17 0.20 0.02 -0.55 8.40 8.23 4aahA1 ASP 108 HA 0.15 0.19 0.67 -0.75 4.63 4.88 4aahA1 ASP 108 HB2 0.15 0.00 -0.26 -0.04 2.71 2.56 4aahA1 ASP 108 HB3 0.23 0.10 -0.04 -0.04 2.70 2.95 4aahA1 ARG 109 H 0.14 0.85 0.19 -0.55 8.46 9.07 4aahA1 ARG 109 HA 0.37 0.03 0.45 -0.75 4.34 4.45 4aahA1 ARG 109 HB2 -0.11 -0.05 0.16 -0.04 1.90 1.87 4aahA1 ARG 109 HB3 0.24 -0.00 0.19 -0.04 1.80 2.19 4aahA1 ARG 109 HG2 0.27 -0.11 -0.15 -0.04 1.67 1.64 4aahA1 ARG 109 HG3 0.12 0.11 -0.08 -0.04 1.67 1.77 4aahA1 ARG 109 HD2 -0.29 0.11 0.06 -0.04 3.22 3.06 4aahA1 ARG 109 HD3 0.30 0.05 0.06 -0.04 3.22 3.59 4aahA1 GLY 110 H -0.03 0.06 -0.38 -0.55 8.43 7.54 4aahA1 GLY 110 HA2 -1.11 0.01 0.21 -0.51 4.01 2.60 4aahA1 GLY 110 HA3 -0.05 0.29 1.17 -0.51 4.01 4.90 4aahA1 LEU 111 H -0.09 0.17 0.18 -0.55 8.37 8.07 4aahA1 LEU 111 HA -0.01 0.19 0.84 -0.75 4.35 4.62 4aahA1 LEU 111 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.61 4aahA1 LEU 111 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 4aahA1 LEU 111 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 4aahA1 LEU 111 HD13 0.12 0.00 -0.18 -0.04 0.93 0.82 4aahA1 LEU 111 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 4aahA1 ALA 112 H -0.00 0.62 0.40 -0.55 8.40 8.86 4aahA1 ALA 112 HA 0.03 0.12 0.76 -0.75 4.34 4.50 4aahA1 ALA 112 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 4aahA1 TYR 113 H 0.04 0.30 0.24 -0.55 8.29 8.32 4aahA1 TYR 113 HA -0.12 0.22 1.07 -0.75 4.56 4.98 4aahA1 TYR 113 HB2 -0.12 0.03 -0.08 -0.04 3.06 2.85 4aahA1 TYR 113 HB3 -0.09 0.13 0.17 -0.04 2.98 3.15 4aahA1 TYR 113 HD2 -0.14 0.04 -0.15 -0.04 7.15 6.86 4aahA1 TYR 113 HE2 -0.05 -0.02 -0.23 -0.04 6.85 6.51 4aahA1 GLY 114 H -0.63 0.74 0.23 -0.55 8.43 8.22 4aahA1 GLY 114 HA2 -0.30 0.02 0.57 -0.51 4.01 3.79 4aahA1 GLY 114 HA3 -0.20 0.12 0.24 -0.51 4.01 3.65 4aahA1 ALA 115 H -0.17 0.04 0.10 -0.55 8.40 7.82 4aahA1 ALA 115 HA -0.09 -0.06 0.30 -0.75 4.34 3.73 4aahA1 ALA 115 HB3 -0.07 0.06 -0.08 -0.04 1.41 1.28 4aahA1 GLY 116 H -0.39 -0.00 -0.29 -0.55 8.43 7.20 4aahA1 GLY 116 HA2 0.00 0.01 0.20 -0.51 4.01 3.72 4aahA1 GLY 116 HA3 -0.03 0.03 0.39 -0.51 4.01 3.89 4aahA1 GLN 117 H -0.52 0.33 -0.23 -0.55 8.47 7.50 4aahA1 GLN 117 HA -0.17 0.14 0.83 -0.75 4.36 4.41 4aahA1 GLN 117 HB2 -0.24 0.02 -0.15 -0.04 2.15 1.74 4aahA1 GLN 117 HB3 -0.27 -0.05 -0.08 -0.04 2.02 1.58 4aahA1 GLN 117 HG2 -0.15 -0.07 -0.24 -0.04 2.40 1.90 4aahA1 GLN 117 HG3 -0.14 0.17 -0.40 -0.04 2.39 1.98 4aahA1 GLN 117 HE21 0.17 0.36 -0.13 -0.04 6.97 7.33 4aahA1 GLN 117 HE22 -0.08 -0.00 -0.20 -0.04 7.69 7.37 4aahA1 ILE 118 H -0.16 0.73 0.22 -0.55 8.25 8.49 4aahA1 ILE 118 HA -0.09 0.15 0.83 -0.75 4.18 4.32 4aahA1 ILE 118 HB 0.06 -0.02 0.04 -0.04 1.89 1.93 4aahA1 ILE 118 HG12 -0.05 -0.12 -0.19 -0.04 1.49 1.08 4aahA1 ILE 118 HG13 0.01 0.04 -0.10 -0.04 1.21 1.11 4aahA1 ILE 118 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 4aahA1 ILE 118 HD13 -0.60 0.01 -0.09 -0.04 0.88 0.17 4aahA1 VAL 119 H -0.10 0.81 0.26 -0.55 8.24 8.66 4aahA1 VAL 119 HA -0.28 0.32 0.95 -0.75 4.13 4.37 4aahA1 VAL 119 HB -0.08 -0.08 -0.07 -0.04 2.12 1.85 4aahA1 VAL 119 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.68 4aahA1 VAL 119 HG23 -0.15 -0.02 -0.28 -0.04 0.95 0.45 4aahA1 LYS 120 H -0.22 1.03 0.41 -0.55 8.42 9.08 4aahA1 LYS 120 HA -0.03 0.15 0.78 -0.75 4.32 4.46 4aahA1 LYS 120 HB2 -0.01 0.01 -0.11 -0.04 1.87 1.73 4aahA1 LYS 120 HB3 -0.10 -0.02 -0.17 -0.04 1.79 1.45 4aahA1 LYS 120 HG2 -0.04 -0.05 -0.82 -0.04 1.46 0.50 4aahA1 LYS 120 HG3 0.02 0.14 -0.09 -0.04 1.46 1.49 4aahA1 LYS 120 HD2 -0.00 -0.05 -0.16 -0.04 1.69 1.44 4aahA1 LYS 120 HD3 -0.19 -0.11 -0.22 -0.04 1.68 1.12 4aahA1 LYS 120 HE2 0.26 -0.15 -0.15 -0.04 2.99 2.90 4aahA1 LYS 120 HE3 0.07 0.19 -0.16 -0.04 2.99 3.05 4aahA1 LYS 121 H 0.00 0.24 0.13 -0.55 8.42 8.23 4aahA1 LYS 121 HA -0.01 0.16 1.00 -0.75 4.32 4.72 4aahA1 LYS 121 HB2 0.04 -0.03 0.02 -0.04 1.87 1.87 4aahA1 LYS 121 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 4aahA1 LYS 121 HG2 0.04 0.14 -0.11 -0.04 1.46 1.50 4aahA1 LYS 121 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.40 4aahA1 LYS 121 HD2 0.07 -0.06 -0.59 -0.04 1.69 1.07 4aahA1 LYS 121 HD3 0.07 -0.16 -0.44 -0.04 1.68 1.11 4aahA1 LYS 121 HE2 0.10 -0.05 -0.19 -0.04 2.99 2.80 4aahA1 LYS 121 HE3 0.09 -0.08 -0.32 -0.04 2.99 2.64 4aahA1 GLN 122 H 0.06 0.54 0.25 -0.55 8.47 8.77 4aahA1 GLN 122 HA 0.04 0.25 0.73 -0.75 4.36 4.62 4aahA1 GLN 122 HB2 0.02 -0.12 0.04 -0.04 2.15 2.05 4aahA1 GLN 122 HB3 -0.02 -0.12 0.00 -0.04 2.02 1.85 4aahA1 GLN 122 HG2 -0.00 0.21 -0.03 -0.04 2.40 2.53 4aahA1 GLN 122 HG3 0.03 0.04 -0.45 -0.04 2.39 1.97 4aahA1 GLN 122 HE21 -0.25 0.02 -0.07 -0.04 6.97 6.63 4aahA1 GLN 122 HE22 -0.23 -0.11 -0.07 -0.04 7.69 7.24 4aahA1 ALA 123 H 0.12 0.23 0.07 -0.55 8.40 8.28 4aahA1 ALA 123 HA 0.11 0.37 0.51 -0.75 4.34 4.58 4aahA1 ALA 123 HB3 0.28 0.02 0.05 -0.04 1.41 1.72 4aahA1 ASN 124 H 0.11 0.07 -0.37 -0.55 8.53 7.79 4aahA1 ASN 124 HA 0.09 0.15 0.57 -0.75 4.76 4.81 4aahA1 ASN 124 HB2 0.07 0.00 0.19 -0.04 2.88 3.11 4aahA1 ASN 124 HB3 0.12 -0.03 0.08 -0.04 2.79 2.92 4aahA1 ASN 124 HD21 -0.40 0.08 0.02 -0.04 7.03 6.68 4aahA1 ASN 124 HD22 -0.03 -0.09 0.09 -0.04 7.74 7.67 4aahA1 GLY 125 H 0.10 0.41 -0.54 -0.55 8.43 7.85 4aahA1 GLY 125 HA2 0.08 -0.02 0.25 -0.51 4.01 3.81 4aahA1 GLY 125 HA3 0.10 0.28 0.58 -0.51 4.01 4.46 4aahA1 HIS 126 H 0.22 -0.01 -0.07 -0.55 8.41 8.01 4aahA1 HIS 126 HA -0.01 0.30 0.84 -0.75 4.63 5.01 4aahA1 HIS 126 HB2 0.01 -0.09 -0.03 -0.04 3.26 3.11 4aahA1 HIS 126 HB3 -0.01 0.07 -0.03 -0.04 3.20 3.19 4aahA1 HIS 126 HD2 0.02 0.01 -0.27 -0.04 6.97 6.69 4aahA1 HIS 126 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 4aahA1 LEU 127 H 0.01 0.62 0.35 -0.55 8.37 8.80 4aahA1 LEU 127 HA -0.04 0.16 0.85 -0.75 4.35 4.57 4aahA1 LEU 127 HB2 -0.11 -0.00 -0.17 -0.04 1.64 1.31 4aahA1 LEU 127 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.38 4aahA1 LEU 127 HG 0.14 -0.01 -0.41 -0.04 1.64 1.33 4aahA1 LEU 127 HD13 -0.06 0.04 -0.17 -0.04 0.93 0.71 4aahA1 LEU 127 HD23 -0.40 -0.01 -0.24 -0.04 0.89 0.21 4aahA1 LEU 128 H -0.19 1.08 0.44 -0.55 8.37 9.15 4aahA1 LEU 128 HA -0.63 0.20 0.86 -0.75 4.35 4.02 4aahA1 LEU 128 HB2 -0.39 -0.00 0.09 -0.04 1.64 1.29 4aahA1 LEU 128 HB3 -0.18 0.03 0.14 -0.04 1.64 1.59 4aahA1 LEU 128 HG -0.24 0.05 -0.16 -0.04 1.64 1.25 4aahA1 LEU 128 HD13 -0.27 -0.01 -0.14 -0.04 0.93 0.47 4aahA1 LEU 128 HD23 -0.01 -0.04 -0.36 -0.04 0.89 0.44 4aahA1 ALA 129 H -1.14 0.43 0.32 -0.55 8.40 7.47 4aahA1 ALA 129 HA -0.62 0.32 0.85 -0.75 4.34 4.14 4aahA1 ALA 129 HB3 -1.41 -0.01 -0.00 -0.04 1.41 -0.06 4aahA1 LEU 130 H -0.34 0.55 0.29 -0.55 8.37 8.33 4aahA1 LEU 130 HA -0.36 0.19 0.91 -0.75 4.35 4.35 4aahA1 LEU 130 HB2 -0.24 -0.04 -0.08 -0.04 1.64 1.24 4aahA1 LEU 130 HB3 -0.48 0.09 -0.23 -0.04 1.64 0.98 4aahA1 LEU 130 HG -0.32 -0.04 -0.38 -0.04 1.64 0.85 4aahA1 LEU 130 HD13 -0.02 0.00 -0.17 -0.04 0.93 0.71 4aahA1 LEU 130 HD23 -0.47 0.02 -0.20 -0.04 0.89 0.20 4aahA1 ASP 131 H -0.32 0.79 0.24 -0.55 8.40 8.57 4aahA1 ASP 131 HA -0.15 0.24 0.62 -0.75 4.63 4.58 4aahA1 ASP 131 HB2 -0.16 0.14 0.16 -0.04 2.71 2.82 4aahA1 ASP 131 HB3 -0.24 -0.13 0.25 -0.04 2.70 2.53 4aahA1 ALA 132 H -0.00 0.46 0.23 -0.55 8.40 8.53 4aahA1 ALA 132 HA 0.35 0.20 0.56 -0.75 4.34 4.70 4aahA1 ALA 132 HB3 0.19 0.00 -0.15 -0.04 1.41 1.42 4aahA1 LYS 133 H 0.04 -0.05 -0.13 -0.55 8.42 7.73 4aahA1 LYS 133 HA 0.30 0.29 0.89 -0.75 4.32 5.04 4aahA1 LYS 133 HB2 0.05 0.01 -0.06 -0.04 1.87 1.83 4aahA1 LYS 133 HB3 0.11 0.05 0.06 -0.04 1.79 1.97 4aahA1 LYS 133 HG2 0.12 -0.05 -0.13 -0.04 1.46 1.36 4aahA1 LYS 133 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 4aahA1 LYS 133 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.69 4aahA1 LYS 133 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 4aahA1 LYS 133 HE2 0.12 0.01 -0.08 -0.04 2.99 2.99 4aahA1 LYS 133 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.98 4aahA1 THR 134 H -0.21 -0.17 -0.06 -0.55 8.28 7.29 4aahA1 THR 134 HA -0.12 0.31 0.84 -0.75 4.39 4.67 4aahA1 THR 134 HB -0.14 0.08 0.03 -0.04 4.32 4.25 4aahA1 THR 134 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 4aahA1 GLY 135 H -0.79 0.06 -0.07 -0.55 8.43 7.07 4aahA1 GLY 135 HA2 -1.98 0.18 0.20 -0.51 4.01 1.89 4aahA1 GLY 135 HA3 -2.13 0.14 0.34 -0.51 4.01 1.84 4aahA1 LYS 136 H -0.43 -0.11 -0.26 -0.55 8.42 7.06 4aahA1 LYS 136 HA -0.22 0.12 0.44 -0.75 4.32 3.90 4aahA1 LYS 136 HB2 -0.17 0.03 0.04 -0.04 1.87 1.72 4aahA1 LYS 136 HB3 -0.19 -0.13 0.05 -0.04 1.79 1.48 4aahA1 LYS 136 HG2 -0.12 0.05 -0.02 -0.04 1.46 1.33 4aahA1 LYS 136 HG3 -0.10 -0.00 -0.01 -0.04 1.46 1.32 4aahA1 LYS 136 HD2 -0.12 -0.03 -0.43 -0.04 1.69 1.07 4aahA1 LYS 136 HD3 -0.08 0.08 -0.09 -0.04 1.68 1.55 4aahA1 LYS 136 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 4aahA1 LYS 136 HE3 -0.10 -0.10 -0.03 -0.04 2.99 2.71 4aahA1 ILE 137 H -0.17 0.14 0.18 -0.55 8.25 7.86 4aahA1 ILE 137 HA -0.28 0.12 0.60 -0.75 4.18 3.86 4aahA1 ILE 137 HB -0.10 -0.03 0.14 -0.04 1.89 1.86 4aahA1 ILE 137 HG12 -0.30 0.05 -0.05 -0.04 1.49 1.14 4aahA1 ILE 137 HG13 -0.15 0.03 0.08 -0.04 1.21 1.13 4aahA1 ILE 137 HG23 -0.13 0.01 -0.25 -0.04 0.93 0.53 4aahA1 ILE 137 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.78 4aahA1 ASN 138 H -0.32 0.62 0.47 -0.55 8.53 8.76 4aahA1 ASN 138 HA -0.08 0.05 0.59 -0.75 4.76 4.56 4aahA1 ASN 138 HB2 -0.37 0.06 0.03 -0.04 2.88 2.57 4aahA1 ASN 138 HB3 0.00 0.04 -0.03 -0.04 2.79 2.76 4aahA1 ASN 138 HD21 -0.12 -0.06 -0.10 -0.04 7.03 6.70 4aahA1 ASN 138 HD22 -0.16 0.05 -0.18 -0.04 7.74 7.40 4aahA1 TRP 139 H -0.42 0.30 0.23 -0.55 7.97 7.54 4aahA1 TRP 139 HA -0.07 0.13 0.54 -0.75 4.62 4.47 4aahA1 TRP 139 HB2 -0.08 0.02 -0.13 -0.04 3.23 3.00 4aahA1 TRP 139 HB3 -0.07 0.12 -0.04 -0.04 3.23 3.21 4aahA1 TRP 139 HD1 -0.08 0.12 -0.29 -0.04 7.22 6.93 4aahA1 TRP 139 HE1 -0.09 0.37 -0.20 -0.04 10.20 10.24 4aahA1 TRP 139 HE3 -0.15 0.03 -0.36 -0.04 7.59 7.07 4aahA1 TRP 139 HZ2 -0.11 0.06 -0.10 -0.04 7.44 7.24 4aahA1 TRP 139 HZ3 -0.30 0.02 -0.32 -0.04 7.13 6.49 4aahA1 TRP 139 HH2 -0.18 -0.02 -0.27 -0.04 7.19 6.67 4aahA1 GLU 140 H 0.18 0.22 0.10 -0.55 8.60 8.56 4aahA1 GLU 140 HA 0.10 0.32 1.04 -0.75 4.29 4.99 4aahA1 GLU 140 HB2 0.01 -0.02 -0.16 -0.04 2.09 1.88 4aahA1 GLU 140 HB3 0.05 -0.02 0.11 -0.04 1.99 2.08 4aahA1 GLU 140 HG2 0.07 -0.01 -0.29 -0.04 2.34 2.07 4aahA1 GLU 140 HG3 0.10 0.05 -0.08 -0.04 2.34 2.36 4aahA1 VAL 141 H 0.11 0.57 0.31 -0.55 8.24 8.69 4aahA1 VAL 141 HA -0.06 0.15 0.96 -0.75 4.13 4.43 4aahA1 VAL 141 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 4aahA1 VAL 141 HG13 -0.03 0.06 -0.16 -0.04 0.97 0.81 4aahA1 VAL 141 HG23 -0.26 0.03 -0.17 -0.04 0.95 0.51 4aahA1 GLU 142 H -0.10 0.17 0.18 -0.55 8.60 8.30 4aahA1 GLU 142 HA -0.19 0.16 0.86 -0.75 4.29 4.37 4aahA1 GLU 142 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 4aahA1 GLU 142 HB3 -0.07 0.11 -0.02 -0.04 1.99 1.96 4aahA1 GLU 142 HG2 -0.40 0.02 -0.06 -0.04 2.34 1.87 4aahA1 GLU 142 HG3 -0.22 -0.06 -0.01 -0.04 2.34 2.01 4aahA1 VAL 143 H -0.01 0.92 0.38 -0.55 8.24 8.98 4aahA1 VAL 143 HA 0.11 0.13 0.80 -0.75 4.13 4.41 4aahA1 VAL 143 HB 0.02 0.02 -0.05 -0.04 2.12 2.07 4aahA1 VAL 143 HG13 0.21 -0.02 -0.17 -0.04 0.97 0.95 4aahA1 VAL 143 HG23 -0.26 0.01 -0.28 -0.04 0.95 0.38 4aahA1 CYS 144 H 0.04 0.26 0.26 -0.55 8.50 8.51 4aahA1 CYS 144 HA 0.05 0.18 0.78 -0.75 4.58 4.83 4aahA1 CYS 144 HB2 0.06 0.04 -0.28 -0.04 2.97 2.74 4aahA1 CYS 144 HB3 0.05 -0.03 -0.25 -0.04 2.97 2.70 4aahA1 ASP 145 H 0.04 0.17 0.05 -0.55 8.40 8.11 4aahA1 ASP 145 HA 0.04 0.26 0.91 -0.75 4.63 5.08 4aahA1 ASP 145 HB2 0.02 0.08 -0.16 -0.04 2.71 2.61 4aahA1 ASP 145 HB3 0.02 0.01 0.12 -0.04 2.70 2.80 4aahA1 PRO 146 HA -0.02 0.06 0.33 -0.51 4.44 4.30 4aahA1 PRO 146 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.17 4aahA1 PRO 146 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 4aahA1 PRO 146 HG2 0.05 -0.04 0.12 -0.04 2.03 2.11 4aahA1 PRO 146 HG3 0.04 0.16 0.04 -0.04 2.03 2.23 4aahA1 PRO 146 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 4aahA1 PRO 146 HD3 0.05 0.36 0.12 -0.04 3.65 4.14 4aahA1 LYS 147 H -0.01 0.12 -0.37 -0.55 8.42 7.61 4aahA1 LYS 147 HA -0.04 0.13 0.48 -0.75 4.32 4.14 4aahA1 LYS 147 HB2 -0.02 0.02 -0.05 -0.04 1.87 1.78 4aahA1 LYS 147 HB3 -0.03 0.06 0.12 -0.04 1.79 1.89 4aahA1 LYS 147 HG2 -0.01 0.00 0.00 -0.04 1.46 1.41 4aahA1 LYS 147 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 4aahA1 LYS 147 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 4aahA1 LYS 147 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 4aahA1 LYS 147 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 4aahA1 LYS 147 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 4aahA1 VAL 148 H -0.03 0.31 -0.36 -0.55 8.24 7.62 4aahA1 VAL 148 HA -0.06 0.18 0.51 -0.75 4.13 4.01 4aahA1 VAL 148 HB 0.01 0.02 0.15 -0.04 2.12 2.26 4aahA1 VAL 148 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 4aahA1 VAL 148 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 4aahA1 GLY 149 H -0.08 0.36 -0.31 -0.55 8.43 7.85 4aahA1 GLY 149 HA2 -0.14 0.14 0.28 -0.51 4.01 3.78 4aahA1 GLY 149 HA3 -0.16 0.03 0.32 -0.51 4.01 3.69 4aahA1 SER 150 H -0.02 0.15 -0.25 -0.55 8.46 7.78 4aahA1 SER 150 HA 0.01 0.35 0.87 -0.75 4.49 4.97 4aahA1 SER 150 HB2 0.03 0.09 -0.13 -0.04 3.95 3.91 4aahA1 SER 150 HB3 0.02 -0.15 -0.03 -0.04 3.93 3.74 4aahA1 THR 151 H 0.01 0.44 0.24 -0.55 8.28 8.42 4aahA1 THR 151 HA 0.04 0.20 0.91 -0.75 4.39 4.78 4aahA1 THR 151 HB 0.03 0.12 0.10 -0.04 4.32 4.52 4aahA1 THR 151 HG23 -0.02 0.00 -0.34 -0.04 1.22 0.82 4aahA1 LEU 152 H 0.07 0.41 0.29 -0.55 8.37 8.59 4aahA1 LEU 152 HA 0.08 0.11 0.93 -0.75 4.35 4.71 4aahA1 LEU 152 HB2 0.07 0.13 -0.00 -0.04 1.64 1.80 4aahA1 LEU 152 HB3 0.07 0.07 -0.10 -0.04 1.64 1.64 4aahA1 LEU 152 HG 0.07 -0.11 -0.21 -0.04 1.64 1.34 4aahA1 LEU 152 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 4aahA1 LEU 152 HD23 0.07 0.03 -0.22 -0.04 0.89 0.72 4aahA1 THR 153 H 0.09 -0.01 0.23 -0.55 8.28 8.05 4aahA1 THR 153 HA 0.10 0.19 0.68 -0.75 4.39 4.60 4aahA1 THR 153 HB 0.10 -0.00 -0.08 -0.04 4.32 4.30 4aahA1 THR 153 HG23 0.04 -0.00 -0.34 -0.04 1.22 0.88 4aahA1 GLN 154 H 0.10 -0.04 0.19 -0.55 8.47 8.18 4aahA1 GLN 154 HA -0.09 0.07 0.53 -0.75 4.36 4.12 4aahA1 GLN 154 HB2 -0.20 0.22 0.07 -0.04 2.15 2.20 4aahA1 GLN 154 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 4aahA1 GLN 154 HG2 0.10 -0.03 0.13 -0.04 2.40 2.55 4aahA1 GLN 154 HG3 0.09 0.10 -0.33 -0.04 2.39 2.21 4aahA1 GLN 154 HE21 -0.34 -0.11 -0.30 -0.04 6.97 6.17 4aahA1 GLN 154 HE22 -0.22 0.21 -0.35 -0.04 7.69 7.29 4aahA1 ALA 155 H -0.16 0.14 0.12 -0.55 8.40 7.96 4aahA1 ALA 155 HA 0.07 0.26 0.46 -0.75 4.34 4.37 4aahA1 ALA 155 HB3 0.25 0.01 -0.10 -0.04 1.41 1.53 4aahA1 PRO 156 HA 0.08 0.20 0.45 -0.51 4.44 4.66 4aahA1 PRO 156 HB2 0.01 -0.07 -0.17 -0.04 2.28 2.01 4aahA1 PRO 156 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.91 4aahA1 PRO 156 HG2 -0.01 0.05 -0.22 -0.04 2.03 1.81 4aahA1 PRO 156 HG3 0.02 0.01 -0.10 -0.04 2.03 1.92 4aahA1 PRO 156 HD2 0.06 0.01 -0.09 -0.04 3.68 3.61 4aahA1 PRO 156 HD3 0.05 0.41 0.25 -0.04 3.65 4.31 4aahA1 PHE 157 H 0.00 0.32 0.29 -0.55 8.34 8.40 4aahA1 PHE 157 HA 0.02 0.13 0.77 -0.75 4.62 4.79 4aahA1 PHE 157 HB2 -0.20 0.11 -0.07 -0.04 3.15 2.94 4aahA1 PHE 157 HB3 -0.60 -0.07 0.05 -0.04 3.06 2.40 4aahA1 PHE 157 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.11 4aahA1 PHE 157 HE2 0.16 0.00 -0.13 -0.04 7.38 7.38 4aahA1 PHE 157 HZ 0.42 0.03 -0.07 -0.04 7.32 7.65 4aahA1 VAL 158 H -0.61 0.20 0.16 -0.55 8.24 7.44 4aahA1 VAL 158 HA -0.15 0.44 1.12 -0.75 4.13 4.79 4aahA1 VAL 158 HB -0.15 0.01 0.08 -0.04 2.12 2.01 4aahA1 VAL 158 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 4aahA1 VAL 158 HG23 -0.08 -0.03 -0.35 -0.04 0.95 0.45 4aahA1 ALA 159 H -0.15 0.69 0.18 -0.55 8.40 8.58 4aahA1 ALA 159 HA -0.11 0.04 0.59 -0.75 4.34 4.10 4aahA1 ALA 159 HB3 -0.59 0.02 -0.06 -0.04 1.41 0.74 4aahA1 LYS 160 H -0.04 0.17 0.13 -0.55 8.42 8.13 4aahA1 LYS 160 HA -0.00 -0.04 0.36 -0.75 4.32 3.89 4aahA1 LYS 160 HB2 -0.05 0.19 -0.08 -0.04 1.87 1.88 4aahA1 LYS 160 HB3 -0.01 -0.10 0.23 -0.04 1.79 1.87 4aahA1 LYS 160 HG2 0.04 -0.01 0.05 -0.04 1.46 1.49 4aahA1 LYS 160 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 4aahA1 LYS 160 HD2 0.15 0.04 -0.03 -0.04 1.69 1.81 4aahA1 LYS 160 HD3 0.06 0.03 -0.09 -0.04 1.68 1.64 4aahA1 LYS 160 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 4aahA1 LYS 160 HE3 0.07 0.02 0.01 -0.04 2.99 3.04 4aahA1 ASP 161 H -0.03 0.16 0.17 -0.55 8.40 8.16 4aahA1 ASP 161 HA -0.04 0.12 0.71 -0.75 4.63 4.67 4aahA1 ASP 161 HB2 -0.04 0.09 0.16 -0.04 2.71 2.88 4aahA1 ASP 161 HB3 -0.04 -0.12 0.26 -0.04 2.70 2.76 4aahA1 THR 162 H -0.09 0.53 -0.39 -0.55 8.28 7.78 4aahA1 THR 162 HA -0.13 0.36 1.15 -0.75 4.39 5.02 4aahA1 THR 162 HB -0.15 0.07 0.03 -0.04 4.32 4.24 4aahA1 THR 162 HG23 -0.31 0.01 -0.23 -0.04 1.22 0.65 4aahA1 VAL 163 H -0.11 0.61 0.28 -0.55 8.24 8.47 4aahA1 VAL 163 HA -0.09 0.45 1.08 -0.75 4.13 4.82 4aahA1 VAL 163 HB -0.01 0.05 -0.00 -0.04 2.12 2.12 4aahA1 VAL 163 HG13 0.15 -0.03 -0.26 -0.04 0.97 0.78 4aahA1 VAL 163 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 4aahA1 LEU 164 H -0.17 0.47 0.29 -0.55 8.37 8.42 4aahA1 LEU 164 HA -0.30 0.39 0.94 -0.75 4.35 4.62 4aahA1 LEU 164 HB2 -0.70 -0.05 0.09 -0.04 1.64 0.93 4aahA1 LEU 164 HB3 -0.64 0.04 -0.07 -0.04 1.64 0.93 4aahA1 LEU 164 HG -0.44 -0.03 -0.20 -0.04 1.64 0.92 4aahA1 LEU 164 HD13 -1.15 -0.01 -0.14 -0.04 0.93 -0.41 4aahA1 LEU 164 HD23 -0.62 0.02 -0.19 -0.04 0.89 0.06 4aahA1 MET 165 H -0.06 0.74 0.34 -0.55 8.47 8.95 4aahA1 MET 165 HA 0.09 0.20 0.82 -0.75 4.52 4.87 4aahA1 MET 165 HB2 0.21 -0.02 -0.13 -0.04 2.15 2.17 4aahA1 MET 165 HB3 0.09 -0.01 -0.28 -0.04 2.03 1.79 4aahA1 MET 165 HG2 0.05 0.20 -0.22 -0.04 2.63 2.62 4aahA1 MET 165 HG3 0.01 -0.06 -0.30 -0.04 2.56 2.18 4aahA1 MET 165 HE3 0.09 0.04 -0.26 -0.04 2.10 1.92 4aahA1 GLY 166 H 0.12 0.30 0.16 -0.55 8.43 8.46 4aahA1 GLY 166 HA2 0.05 0.19 1.06 -0.51 4.01 4.80 4aahA1 GLY 166 HA3 0.08 0.15 0.38 -0.51 4.01 4.10 4aahA1 CYS 167 H 0.08 0.18 0.15 -0.55 8.50 8.35 4aahA1 CYS 167 HA 0.09 0.11 0.47 -0.75 4.58 4.49 4aahA1 CYS 167 HB2 0.09 -0.02 -0.06 -0.04 2.97 2.93 4aahA1 CYS 167 HB3 0.07 0.04 -0.03 -0.04 2.97 3.01 4aahA1 SER 168 H 0.07 0.82 0.40 -0.55 8.46 9.20 4aahA1 SER 168 HA 0.14 0.06 0.73 -0.75 4.49 4.65 4aahA1 SER 168 HB2 -0.01 0.10 0.05 -0.04 3.95 4.05 4aahA1 SER 168 HB3 -0.15 -0.13 0.11 -0.04 3.93 3.72 4aahA1 GLY 169 H -0.01 -0.08 0.20 -0.55 8.43 7.99 4aahA1 GLY 169 HA2 -0.04 0.09 0.30 -0.51 4.01 3.84 4aahA1 GLY 169 HA3 0.01 0.43 0.93 -0.51 4.01 4.87 4aahA1 ALA 170 H 0.12 0.04 0.17 -0.55 8.40 8.18 4aahA1 ALA 170 HA 0.19 0.17 0.42 -0.75 4.34 4.36 4aahA1 ALA 170 HB3 0.27 0.02 0.11 -0.04 1.41 1.77 4aahA1 GLU 171 H 0.10 0.01 -0.27 -0.55 8.60 7.90 4aahA1 GLU 171 HA 0.14 0.20 0.39 -0.75 4.29 4.27 4aahA1 GLU 171 HB2 0.11 -0.02 -0.03 -0.04 2.09 2.11 4aahA1 GLU 171 HB3 0.10 -0.02 0.06 -0.04 1.99 2.09 4aahA1 GLU 171 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 4aahA1 GLU 171 HG3 -0.15 0.04 0.01 -0.04 2.34 2.20 4aahA1 LEU 172 H 0.05 0.57 -0.48 -0.55 8.37 7.97 4aahA1 LEU 172 HA -0.03 0.10 0.93 -0.75 4.35 4.59 4aahA1 LEU 172 HB2 -0.11 0.17 0.08 -0.04 1.64 1.74 4aahA1 LEU 172 HB3 -0.19 0.02 0.06 -0.04 1.64 1.49 4aahA1 LEU 172 HG -0.40 0.03 -0.01 -0.04 1.64 1.22 4aahA1 LEU 172 HD13 -1.48 -0.04 -0.37 -0.04 0.93 -1.00 4aahA1 LEU 172 HD23 -0.29 -0.08 -0.21 -0.04 0.89 0.27 4aahA1 GLY 173 H 0.23 0.26 -0.35 -0.55 8.43 8.03 4aahA1 GLY 173 HA2 0.32 0.13 0.24 -0.51 4.01 4.19 4aahA1 GLY 173 HA3 0.31 0.05 0.34 -0.51 4.01 4.21 4aahA1 VAL 174 H 0.13 0.16 -0.24 -0.55 8.24 7.73 4aahA1 VAL 174 HA 0.08 0.13 0.50 -0.75 4.13 4.08 4aahA1 VAL 174 HB 0.10 -0.29 -0.40 -0.04 2.12 1.48 4aahA1 VAL 174 HG13 0.09 -0.00 -0.37 -0.04 0.97 0.65 4aahA1 VAL 174 HG23 0.03 0.09 -0.25 -0.04 0.95 0.78 4aahA1 ARG 175 H 0.10 0.22 0.08 -0.55 8.46 8.31 4aahA1 ARG 175 HA 0.18 0.18 0.60 -0.75 4.34 4.54 4aahA1 ARG 175 HB2 0.04 0.11 -0.02 -0.04 1.90 1.99 4aahA1 ARG 175 HB3 0.14 -0.04 0.17 -0.04 1.80 2.03 4aahA1 ARG 175 HG2 0.42 -0.02 -0.17 -0.04 1.67 1.86 4aahA1 ARG 175 HG3 0.24 0.03 -0.06 -0.04 1.67 1.83 4aahA1 ARG 175 HD2 0.09 0.21 -0.01 -0.04 3.22 3.47 4aahA1 ARG 175 HD3 -0.02 0.00 0.02 -0.04 3.22 3.19 4aahA1 GLY 176 H 0.24 0.52 -0.11 -0.55 8.43 8.53 4aahA1 GLY 176 HA2 0.17 -0.05 0.20 -0.51 4.01 3.82 4aahA1 GLY 176 HA3 0.23 0.06 -0.32 -0.51 4.01 3.47 4aahA1 ALA 177 H 0.06 0.22 0.21 -0.55 8.40 8.34 4aahA1 ALA 177 HA -0.08 0.33 0.57 -0.75 4.34 4.41 4aahA1 ALA 177 HB3 -0.57 -0.01 -0.24 -0.04 1.41 0.55 4aahA1 VAL 178 H -0.09 0.63 0.21 -0.55 8.24 8.43 4aahA1 VAL 178 HA -0.07 0.12 0.75 -0.75 4.13 4.18 4aahA1 VAL 178 HB -0.31 0.00 -0.03 -0.04 2.12 1.74 4aahA1 VAL 178 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 4aahA1 VAL 178 HG23 -0.11 -0.02 -0.25 -0.04 0.95 0.53 4aahA1 ASN 179 H -0.10 0.72 0.30 -0.55 8.53 8.90 4aahA1 ASN 179 HA -0.38 0.13 0.90 -0.75 4.76 4.65 4aahA1 ASN 179 HB2 0.09 0.02 0.13 -0.04 2.88 3.09 4aahA1 ASN 179 HB3 -0.46 -0.02 0.05 -0.04 2.79 2.31 4aahA1 ASN 179 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 4aahA1 ASN 179 HD22 0.05 0.16 0.04 -0.04 7.74 7.95 4aahA1 ALA 180 H -0.96 0.56 0.36 -0.55 8.40 7.81 4aahA1 ALA 180 HA -0.67 0.33 1.04 -0.75 4.34 4.28 4aahA1 ALA 180 HB3 -1.84 -0.02 0.01 -0.04 1.41 -0.48 4aahA1 PHE 181 H -0.18 0.74 0.34 -0.55 8.34 8.70 4aahA1 PHE 181 HA -0.35 0.26 1.00 -0.75 4.62 4.77 4aahA1 PHE 181 HB2 -0.22 -0.03 -0.17 -0.04 3.15 2.70 4aahA1 PHE 181 HB3 -0.44 -0.03 -0.24 -0.04 3.06 2.31 4aahA1 PHE 181 HD2 -0.24 0.14 -0.34 -0.04 7.28 6.80 4aahA1 PHE 181 HE2 -0.13 0.03 -0.16 -0.04 7.38 7.08 4aahA1 PHE 181 HZ -0.10 0.04 -0.10 -0.04 7.32 7.12 4aahA1 ASP 182 H -0.22 0.48 0.12 -0.55 8.40 8.24 4aahA1 ASP 182 HA -0.15 0.32 0.70 -0.75 4.63 4.75 4aahA1 ASP 182 HB2 -0.19 0.21 0.13 -0.04 2.71 2.82 4aahA1 ASP 182 HB3 -0.28 -0.30 0.19 -0.04 2.70 2.27 4aahA1 LEU 183 H -0.06 0.63 0.15 -0.55 8.37 8.56 4aahA1 LEU 183 HA 0.22 0.10 0.16 -0.75 4.35 4.07 4aahA1 LEU 183 HB2 -0.02 0.03 -0.09 -0.04 1.64 1.52 4aahA1 LEU 183 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.50 4aahA1 LEU 183 HG -0.02 0.08 -0.23 -0.04 1.64 1.43 4aahA1 LEU 183 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 4aahA1 LEU 183 HD23 0.02 0.01 -0.23 -0.04 0.89 0.64 4aahA1 LYS 184 H -0.02 0.04 -0.16 -0.55 8.42 7.72 4aahA1 LYS 184 HA 0.15 0.17 0.46 -0.75 4.32 4.34 4aahA1 LYS 184 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 4aahA1 LYS 184 HB3 -0.02 0.06 -0.08 -0.04 1.79 1.71 4aahA1 LYS 184 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 4aahA1 LYS 184 HG3 0.03 0.06 -0.01 -0.04 1.46 1.50 4aahA1 LYS 184 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 4aahA1 LYS 184 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.64 4aahA1 LYS 184 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 4aahA1 LYS 184 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 4aahA1 THR 185 H -0.32 -0.01 -0.22 -0.55 8.28 7.18 4aahA1 THR 185 HA -0.27 0.31 0.95 -0.75 4.39 4.63 4aahA1 THR 185 HB -0.16 0.06 0.04 -0.04 4.32 4.22 4aahA1 THR 185 HG23 -0.09 0.00 -0.20 -0.04 1.22 0.89 4aahA1 GLY 186 H -1.04 0.52 0.04 -0.55 8.43 7.41 4aahA1 GLY 186 HA2 -1.64 0.07 0.18 -0.51 4.01 2.11 4aahA1 GLY 186 HA3 -2.04 0.06 0.21 -0.51 4.01 1.74 4aahA1 GLU 187 H -0.39 -0.05 -0.24 -0.55 8.60 7.38 4aahA1 GLU 187 HA -0.14 0.13 0.62 -0.75 4.29 4.15 4aahA1 GLU 187 HB2 -0.14 0.04 0.05 -0.04 2.09 2.00 4aahA1 GLU 187 HB3 -0.19 -0.12 0.06 -0.04 1.99 1.70 4aahA1 GLU 187 HG2 -0.14 0.05 -0.33 -0.04 2.34 1.87 4aahA1 GLU 187 HG3 -0.11 0.04 -0.00 -0.04 2.34 2.23 4aahA1 LEU 188 H -0.09 0.11 0.15 -0.55 8.37 8.00 4aahA1 LEU 188 HA -0.58 0.16 0.63 -0.75 4.35 3.81 4aahA1 LEU 188 HB2 -0.23 0.03 0.08 -0.04 1.64 1.48 4aahA1 LEU 188 HB3 -0.16 -0.04 0.10 -0.04 1.64 1.51 4aahA1 LEU 188 HG -0.36 -0.01 -0.23 -0.04 1.64 0.99 4aahA1 LEU 188 HD13 -0.82 0.07 -0.01 -0.04 0.93 0.13 4aahA1 LEU 188 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 4aahA1 LYS 189 H -0.61 0.79 0.44 -0.55 8.42 8.48 4aahA1 LYS 189 HA -0.18 0.09 0.78 -0.75 4.32 4.27 4aahA1 LYS 189 HB2 -0.72 0.06 -0.00 -0.04 1.87 1.17 4aahA1 LYS 189 HB3 -0.32 0.04 -0.06 -0.04 1.79 1.41 4aahA1 LYS 189 HG2 -0.14 -0.03 -0.04 -0.04 1.46 1.20 4aahA1 LYS 189 HG3 -0.25 0.01 -0.18 -0.04 1.46 0.99 4aahA1 LYS 189 HD2 -0.22 -0.09 -0.37 -0.04 1.69 0.97 4aahA1 LYS 189 HD3 -0.35 0.05 -0.25 -0.04 1.68 1.08 4aahA1 LYS 189 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 4aahA1 LYS 189 HE3 -0.10 -0.04 -0.09 -0.04 2.99 2.71 4aahA1 TRP 190 H -0.66 0.32 0.33 -0.55 7.97 7.41 4aahA1 TRP 190 HA -0.14 0.07 0.43 -0.75 4.62 4.23 4aahA1 TRP 190 HB2 -0.11 0.06 0.03 -0.04 3.23 3.17 4aahA1 TRP 190 HB3 -0.10 0.11 0.08 -0.04 3.23 3.28 4aahA1 TRP 190 HD1 -0.09 0.04 -0.26 -0.04 7.22 6.87 4aahA1 TRP 190 HE1 -0.07 0.14 -0.50 -0.04 10.20 9.74 4aahA1 TRP 190 HE3 -0.16 0.02 -0.66 -0.04 7.59 6.75 4aahA1 TRP 190 HZ2 -0.02 0.21 -0.15 -0.04 7.44 7.43 4aahA1 TRP 190 HZ3 -0.10 0.07 -0.18 -0.04 7.13 6.87 4aahA1 TRP 190 HH2 0.09 -0.02 -0.19 -0.04 7.19 7.03 4aahA1 ARG 191 H 0.22 0.33 0.18 -0.55 8.46 8.63 4aahA1 ARG 191 HA -0.08 0.22 0.83 -0.75 4.34 4.57 4aahA1 ARG 191 HB2 -0.14 -0.06 -0.13 -0.04 1.90 1.52 4aahA1 ARG 191 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.80 4aahA1 ARG 191 HG2 -0.88 0.02 -0.19 -0.04 1.67 0.57 4aahA1 ARG 191 HG3 -0.36 0.01 -0.11 -0.04 1.67 1.17 4aahA1 ARG 191 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 4aahA1 ARG 191 HD3 -0.23 0.02 -0.08 -0.04 3.22 2.89 4aahA1 ALA 192 H -0.02 0.54 0.21 -0.55 8.40 8.58 4aahA1 ALA 192 HA -0.04 0.34 1.07 -0.75 4.34 4.96 4aahA1 ALA 192 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 4aahA1 PHE 193 H 0.26 0.55 0.13 -0.55 8.34 8.73 4aahA1 PHE 193 HA 0.06 0.13 0.65 -0.75 4.62 4.71 4aahA1 PHE 193 HB2 0.06 0.01 -0.12 -0.04 3.15 3.06 4aahA1 PHE 193 HB3 0.12 -0.08 0.11 -0.04 3.06 3.16 4aahA1 PHE 193 HD2 0.06 0.20 -0.08 -0.04 7.28 7.43 4aahA1 PHE 193 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 4aahA1 PHE 193 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.23 4aahA1 ALA 194 H 0.34 0.49 0.18 -0.55 8.40 8.87 4aahA1 ALA 194 HA 0.37 0.16 0.56 -0.75 4.34 4.68 4aahA1 ALA 194 HB3 0.37 0.01 -0.07 -0.04 1.41 1.68 4aahA1 THR 195 H 0.33 0.15 -0.00 -0.55 8.28 8.21 4aahA1 THR 195 HA 0.35 0.19 0.80 -0.75 4.39 4.97 4aahA1 THR 195 HB 0.05 0.06 0.16 -0.04 4.32 4.55 4aahA1 THR 195 HG23 0.45 0.01 -0.34 -0.04 1.22 1.30 4aahA1 GLY 196 H -0.35 0.44 0.09 -0.55 8.43 8.06 4aahA1 GLY 196 HA2 -2.00 0.02 0.16 -0.51 4.01 1.68 4aahA1 GLY 196 HA3 -0.48 0.15 0.67 -0.51 4.01 3.84 4aahA1 SER 197 H -0.40 0.13 0.12 -0.55 8.46 7.76 4aahA1 SER 197 HA -0.16 0.07 0.47 -0.75 4.49 4.11 4aahA1 SER 197 HB2 -0.07 -0.01 0.11 -0.04 3.95 3.94 4aahA1 SER 197 HB3 -0.16 0.12 0.13 -0.04 3.93 3.97 4aahA1 ASP 198 H 0.00 0.15 0.18 -0.55 8.40 8.18 4aahA1 ASP 198 HA 0.02 0.16 0.30 -0.75 4.63 4.36 4aahA1 ASP 198 HB2 0.06 -0.01 0.10 -0.04 2.71 2.82 4aahA1 ASP 198 HB3 0.10 0.14 0.00 -0.04 2.70 2.90 4aahA1 ASP 199 H -0.02 -0.02 -0.28 -0.55 8.40 7.54 4aahA1 ASP 199 HA -0.03 0.16 0.53 -0.75 4.63 4.54 4aahA1 ASP 199 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.63 4aahA1 ASP 199 HB3 -0.01 0.10 0.01 -0.04 2.70 2.77 4aahA1 SER 200 H -0.03 0.03 -0.18 -0.55 8.46 7.73 4aahA1 SER 200 HA 0.13 0.14 0.50 -0.75 4.49 4.51 4aahA1 SER 200 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 4aahA1 SER 200 HB3 -0.07 -0.06 0.09 -0.04 3.93 3.84 4aahA1 VAL 201 H 0.00 0.31 -0.26 -0.55 8.24 7.74 4aahA1 VAL 201 HA 0.01 0.38 0.40 -0.75 4.13 4.15 4aahA1 VAL 201 HB -0.01 -0.15 -0.20 -0.04 2.12 1.71 4aahA1 VAL 201 HG13 -0.14 0.03 -0.23 -0.04 0.97 0.58 4aahA1 VAL 201 HG23 0.18 -0.01 -0.61 -0.04 0.95 0.47 4aahA1 ARG 202 H -0.09 0.10 -0.48 -0.55 8.46 7.44 4aahA1 ARG 202 HA -0.14 0.01 0.34 -0.75 4.34 3.79 4aahA1 ARG 202 HB2 -0.31 0.33 -0.04 -0.04 1.90 1.84 4aahA1 ARG 202 HB3 -0.34 -0.16 0.12 -0.04 1.80 1.38 4aahA1 ARG 202 HG2 -0.14 0.00 -0.01 -0.04 1.67 1.48 4aahA1 ARG 202 HG3 -0.13 0.14 -0.15 -0.04 1.67 1.49 4aahA1 ARG 202 HD2 -0.58 0.00 -0.17 -0.04 3.22 2.44 4aahA1 ARG 202 HD3 -0.44 -0.13 -0.24 -0.04 3.22 2.37 4aahA1 LEU 203 H -0.16 0.26 0.13 -0.55 8.37 8.05 4aahA1 LEU 203 HA -0.43 0.10 0.76 -0.75 4.35 4.03 4aahA1 LEU 203 HB2 -0.10 -0.11 0.03 -0.04 1.64 1.42 4aahA1 LEU 203 HB3 -0.77 0.07 -0.02 -0.04 1.64 0.88 4aahA1 LEU 203 HG -0.31 -0.06 -0.15 -0.04 1.64 1.07 4aahA1 LEU 203 HD13 -0.63 -0.03 -0.12 -0.04 0.93 0.11 4aahA1 LEU 203 HD23 -1.02 0.06 -0.37 -0.04 0.89 -0.48 4aahA1 ALA 204 H -0.04 0.58 0.19 -0.55 8.40 8.59 4aahA1 ALA 204 HA 0.00 0.08 0.47 -0.75 4.34 4.14 4aahA1 ALA 204 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 4aahA1 LYS 205 H 0.07 0.15 0.14 -0.55 8.42 8.22 4aahA1 LYS 205 HA 0.22 0.13 0.43 -0.75 4.32 4.34 4aahA1 LYS 205 HB2 0.04 -0.01 0.08 -0.04 1.87 1.95 4aahA1 LYS 205 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 4aahA1 LYS 205 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 4aahA1 LYS 205 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 4aahA1 LYS 205 HD2 -0.02 0.00 0.03 -0.04 1.69 1.65 4aahA1 LYS 205 HD3 -0.08 0.01 0.03 -0.04 1.68 1.60 4aahA1 LYS 205 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 4aahA1 LYS 205 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 4aahA1 ASP 206 H 0.14 0.01 -0.37 -0.55 8.40 7.63 4aahA1 ASP 206 HA 0.15 0.24 0.77 -0.75 4.63 5.03 4aahA1 ASP 206 HB2 0.06 0.00 0.17 -0.04 2.71 2.90 4aahA1 ASP 206 HB3 0.07 -0.00 0.01 -0.04 2.70 2.73 4aahA1 PHE 207 H 0.32 0.40 -0.52 -0.55 8.34 7.99 4aahA1 PHE 207 HA -0.04 0.11 0.25 -0.75 4.62 4.19 4aahA1 PHE 207 HB2 -0.10 0.06 0.07 -0.04 3.15 3.13 4aahA1 PHE 207 HB3 -0.50 -0.06 -0.00 -0.04 3.06 2.45 4aahA1 PHE 207 HD2 -0.36 -0.07 -0.33 -0.04 7.28 6.48 4aahA1 PHE 207 HE2 -0.31 0.04 -0.38 -0.04 7.38 6.68 4aahA1 PHE 207 HZ -1.58 0.03 -0.18 -0.04 7.32 5.54 4aahA1 ASN 208 H -0.25 0.42 0.24 -0.55 8.53 8.39 4aahA1 ASN 208 HA -0.22 0.01 0.40 -0.75 4.76 4.20 4aahA1 ASN 208 HB2 -0.96 0.10 -0.37 -0.04 2.88 1.61 4aahA1 ASN 208 HB3 -0.33 0.02 0.06 -0.04 2.79 2.50 4aahA1 ASN 208 HD21 -0.33 0.77 0.22 -0.04 7.03 7.64 4aahA1 ASN 208 HD22 -0.71 0.19 -0.04 -0.04 7.74 7.14 4aahA1 SER 209 H -0.06 0.58 -0.44 -0.55 8.46 8.00 4aahA1 SER 209 HA -0.02 0.04 0.23 -0.75 4.49 3.99 4aahA1 SER 209 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 4aahA1 SER 209 HB3 0.04 0.08 0.06 -0.04 3.93 4.07 4aahA1 ALA 210 H -0.09 0.09 -0.41 -0.55 8.40 7.44 4aahA1 ALA 210 HA -0.08 0.07 0.53 -0.75 4.34 4.11 4aahA1 ALA 210 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 4aahA1 ASN 211 H -0.21 0.62 -0.33 -0.55 8.53 8.06 4aahA1 ASN 211 HA -0.19 0.10 0.67 -0.75 4.76 4.58 4aahA1 ASN 211 HB2 -0.72 0.01 0.09 -0.04 2.88 2.21 4aahA1 ASN 211 HB3 -2.01 -0.04 0.20 -0.04 2.79 0.90 4aahA1 ASN 211 HD21 -0.27 -0.16 -0.41 -0.04 7.03 6.15 4aahA1 ASN 211 HD22 -0.31 0.09 -0.29 -0.04 7.74 7.20 4aahA1 PRO 212 HA -0.07 0.13 0.37 -0.51 4.44 4.37 4aahA1 PRO 212 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.21 4aahA1 PRO 212 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 4aahA1 PRO 212 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 4aahA1 PRO 212 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 4aahA1 PRO 212 HD2 -0.04 0.12 -0.18 -0.04 3.68 3.54 4aahA1 PRO 212 HD3 -0.07 0.36 -0.25 -0.04 3.65 3.65 4aahA1 HIS 213 H 0.34 0.11 -0.44 -0.55 8.41 7.88 4aahA1 HIS 213 HA -0.00 0.05 0.44 -0.75 4.63 4.36 4aahA1 HIS 213 HB2 0.01 0.05 0.10 -0.04 3.26 3.39 4aahA1 HIS 213 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.09 4aahA1 HIS 213 HD2 0.07 0.15 -0.19 -0.04 6.97 6.95 4aahA1 HIS 213 HE1 -0.34 -0.01 0.05 -0.04 7.75 7.40 4aahA1 TYR 214 H -0.27 0.48 -0.30 -0.55 8.29 7.65 4aahA1 TYR 214 HA -0.15 0.09 0.55 -0.75 4.56 4.30 4aahA1 TYR 214 HB2 -0.15 0.17 0.17 -0.04 3.06 3.21 4aahA1 TYR 214 HB3 0.02 -0.03 0.11 -0.04 2.98 3.04 4aahA1 TYR 214 HD2 -0.22 0.03 0.02 -0.04 7.15 6.93 4aahA1 TYR 214 HE2 -0.17 0.02 0.02 -0.04 6.85 6.68 4aahA1 GLY 215 H 0.06 0.24 -0.25 -0.55 8.43 7.92 4aahA1 GLY 215 HA2 0.09 -0.04 0.24 -0.51 4.01 3.80 4aahA1 GLY 215 HA3 0.14 0.13 0.67 -0.51 4.01 4.43 4aahA1 GLN 216 H 0.19 0.04 -0.03 -0.55 8.47 8.13 4aahA1 GLN 216 HA 0.19 0.28 0.81 -0.75 4.36 4.88 4aahA1 GLN 216 HB2 0.11 -0.08 0.12 -0.04 2.15 2.26 4aahA1 GLN 216 HB3 -0.63 -0.00 0.10 -0.04 2.02 1.46 4aahA1 GLN 216 HG2 -0.20 0.24 -0.12 -0.04 2.40 2.28 4aahA1 GLN 216 HG3 -0.00 -0.04 -0.48 -0.04 2.39 1.82 4aahA1 GLN 216 HE21 0.10 -0.12 -0.11 -0.04 6.97 6.80 4aahA1 GLN 216 HE22 -0.09 0.59 -0.10 -0.04 7.69 8.05 4aahA1 PHE 217 H 0.23 0.18 0.14 -0.55 8.34 8.34 4aahA1 PHE 217 HA 0.18 0.04 0.65 -0.75 4.62 4.74 4aahA1 PHE 217 HB2 0.09 0.03 0.11 -0.04 3.15 3.35 4aahA1 PHE 217 HB3 0.07 -0.05 0.09 -0.04 3.06 3.13 4aahA1 PHE 217 HD2 0.08 -0.05 0.02 -0.04 7.28 7.28 4aahA1 PHE 217 HE2 0.07 0.09 -0.09 -0.04 7.38 7.42 4aahA1 PHE 217 HZ 0.12 0.19 -0.03 -0.04 7.32 7.55 4aahA1 GLY 218 H 0.24 0.13 0.20 -0.55 8.43 8.45 4aahA1 GLY 218 HA2 0.09 -0.05 0.39 -0.51 4.01 3.94 4aahA1 GLY 218 HA3 0.11 0.17 0.44 -0.51 4.01 4.22 4aahA1 LEU 219 H 0.21 0.31 -0.37 -0.55 8.37 7.97 4aahA1 LEU 219 HA -0.04 0.03 0.47 -0.75 4.35 4.07 4aahA1 LEU 219 HB2 -0.16 0.12 -0.08 -0.04 1.64 1.48 4aahA1 LEU 219 HB3 -0.39 0.03 -0.00 -0.04 1.64 1.24 4aahA1 LEU 219 HG 0.12 -0.01 -0.30 -0.04 1.64 1.42 4aahA1 LEU 219 HD13 0.06 0.05 -0.06 -0.04 0.93 0.95 4aahA1 LEU 219 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 4aahA1 GLY 220 H 0.16 -0.02 -0.37 -0.55 8.43 7.66 4aahA1 GLY 220 HA2 0.20 0.22 0.10 -0.51 4.01 4.01 4aahA1 GLY 220 HA3 0.09 0.38 0.18 -0.51 4.01 4.15 4aahA1 THR 221 H -0.02 0.08 -0.43 -0.55 8.28 7.36 4aahA1 THR 221 HA -0.17 0.23 0.92 -0.75 4.39 4.62 4aahA1 THR 221 HB -0.12 0.06 -0.01 -0.04 4.32 4.20 4aahA1 THR 221 HG23 -0.81 -0.01 -0.28 -0.04 1.22 0.09 4aahA1 LYS 222 H 0.03 0.37 0.17 -0.55 8.42 8.43 4aahA1 LYS 222 HA 0.06 0.13 0.53 -0.75 4.32 4.28 4aahA1 LYS 222 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 4aahA1 LYS 222 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 4aahA1 LYS 222 HG2 0.03 -0.08 0.09 -0.04 1.46 1.46 4aahA1 LYS 222 HG3 0.03 0.26 0.10 -0.04 1.46 1.80 4aahA1 LYS 222 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 4aahA1 LYS 222 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 4aahA1 LYS 222 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 4aahA1 LYS 222 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 4aahA1 THR 223 H 0.02 0.43 -0.23 -0.55 8.28 7.96 4aahA1 THR 223 HA -0.13 0.10 0.65 -0.75 4.39 4.26 4aahA1 THR 223 HB -0.34 -0.33 0.31 -0.04 4.32 3.92 4aahA1 THR 223 HG23 -0.23 0.01 0.06 -0.04 1.22 1.01 4aahA1 TRP 224 H 0.23 0.39 -0.87 -0.55 7.97 7.16 4aahA1 TRP 224 HA 0.07 0.29 0.77 -0.75 4.62 4.99 4aahA1 TRP 224 HB2 0.22 0.08 -0.02 -0.04 3.23 3.47 4aahA1 TRP 224 HB3 0.22 -0.08 -0.09 -0.04 3.23 3.23 4aahA1 TRP 224 HD1 -0.04 -0.06 -0.35 -0.04 7.22 6.74 4aahA1 TRP 224 HE1 0.06 0.70 0.03 -0.04 10.20 10.96 4aahA1 TRP 224 HE3 0.13 -0.03 -0.12 -0.04 7.59 7.53 4aahA1 TRP 224 HZ2 0.16 0.05 -0.21 -0.04 7.44 7.40 4aahA1 TRP 224 HZ3 0.10 0.17 -0.06 -0.04 7.13 7.30 4aahA1 TRP 224 HH2 0.12 0.18 0.14 -0.04 7.19 7.59 4aahA1 GLU 225 H 0.31 0.30 0.08 -0.55 8.60 8.74 4aahA1 GLU 225 HA 0.15 0.08 0.66 -0.75 4.29 4.43 4aahA1 GLU 225 HB2 0.09 0.03 0.03 -0.04 2.09 2.21 4aahA1 GLU 225 HB3 0.14 0.06 0.18 -0.04 1.99 2.32 4aahA1 GLU 225 HG2 0.09 -0.05 -0.20 -0.04 2.34 2.14 4aahA1 GLU 225 HG3 0.08 -0.03 0.01 -0.04 2.34 2.35 4aahA1 GLY 226 H 0.16 0.18 0.21 -0.55 8.43 8.43 4aahA1 GLY 226 HA2 0.12 0.03 0.33 -0.51 4.01 3.98 4aahA1 GLY 226 HA3 0.08 0.06 0.51 -0.51 4.01 4.16 4aahA1 ASP 227 H -0.03 0.18 0.15 -0.55 8.40 8.14 4aahA1 ASP 227 HA -0.46 0.13 0.63 -0.75 4.63 4.18 4aahA1 ASP 227 HB2 -0.21 0.05 0.09 -0.04 2.71 2.60 4aahA1 ASP 227 HB3 -0.51 0.00 0.19 -0.04 2.70 2.34 4aahA1 ALA 228 H 0.03 0.36 -0.59 -0.55 8.40 7.65 4aahA1 ALA 228 HA -0.13 0.07 0.40 -0.75 4.34 3.93 4aahA1 ALA 228 HB3 0.24 0.05 0.11 -0.04 1.41 1.77 4aahA1 TRP 229 H -0.34 0.12 -0.42 -0.55 7.97 6.78 4aahA1 TRP 229 HA -2.15 0.17 0.33 -0.75 4.62 2.22 4aahA1 TRP 229 HB2 -0.98 -0.06 0.05 -0.04 3.23 2.19 4aahA1 TRP 229 HB3 -2.36 0.13 0.07 -0.04 3.23 1.03 4aahA1 TRP 229 HD1 -0.19 0.17 0.01 -0.04 7.22 7.17 4aahA1 TRP 229 HE1 -0.08 0.03 0.00 -0.04 10.20 10.11 4aahA1 TRP 229 HE3 -0.28 0.03 -0.41 -0.04 7.59 6.89 4aahA1 TRP 229 HZ2 -0.09 -0.02 -0.03 -0.04 7.44 7.26 4aahA1 TRP 229 HZ3 -0.25 0.05 -0.10 -0.04 7.13 6.79 4aahA1 TRP 229 HH2 -0.14 -0.02 -0.02 -0.04 7.19 6.97 4aahA1 LYS 230 H -1.10 0.57 -0.58 -0.55 8.42 6.76 4aahA1 LYS 230 HA -0.84 0.02 0.38 -0.75 4.32 3.12 4aahA1 LYS 230 HB2 -0.74 0.23 0.13 -0.04 1.87 1.45 4aahA1 LYS 230 HB3 -0.54 -0.02 0.04 -0.04 1.79 1.22 4aahA1 LYS 230 HG2 -1.12 -0.02 0.04 -0.04 1.46 0.31 4aahA1 LYS 230 HG3 -2.37 -0.08 0.02 -0.04 1.46 -1.01 4aahA1 LYS 230 HD2 -0.57 -0.00 0.07 -0.04 1.69 1.15 4aahA1 LYS 230 HD3 -0.43 0.01 0.03 -0.04 1.68 1.25 4aahA1 LYS 230 HE2 -0.41 -0.01 0.01 -0.04 2.99 2.55 4aahA1 LYS 230 HE3 -0.36 -0.04 0.02 -0.04 2.99 2.56 4aahA1 ILE 231 H -0.41 0.37 -0.49 -0.55 8.25 7.16 4aahA1 ILE 231 HA -0.16 0.20 0.57 -0.75 4.18 4.04 4aahA1 ILE 231 HB -0.54 0.03 0.19 -0.04 1.89 1.52 4aahA1 ILE 231 HG12 -0.44 -0.10 -0.04 -0.04 1.49 0.87 4aahA1 ILE 231 HG13 -0.19 0.28 -0.06 -0.04 1.21 1.20 4aahA1 ILE 231 HG23 -0.77 -0.03 -0.13 -0.04 0.93 -0.04 4aahA1 ILE 231 HD13 -0.54 -0.03 -0.01 -0.04 0.88 0.26 4aahA1 GLY 232 H -0.18 0.31 -0.39 -0.55 8.43 7.63 4aahA1 GLY 232 HA2 0.08 0.22 0.46 -0.51 4.01 4.27 4aahA1 GLY 232 HA3 -0.32 0.04 0.29 -0.51 4.01 3.50 4aahA1 GLY 233 H 0.15 0.11 -0.53 -0.55 8.43 7.61 4aahA1 GLY 233 HA2 0.23 0.14 0.29 -0.51 4.01 4.15 4aahA1 GLY 233 HA3 0.28 0.23 0.61 -0.51 4.01 4.62 4aahA1 GLY 234 H 0.30 0.55 0.03 -0.55 8.43 8.77 4aahA1 GLY 234 HA2 0.30 0.07 0.02 -0.51 4.01 3.89 4aahA1 GLY 234 HA3 0.34 0.18 0.33 -0.51 4.01 4.34 4aahA1 THR 235 H 0.30 0.02 -0.07 -0.55 8.28 7.98 4aahA1 THR 235 HA 0.23 0.06 0.39 -0.75 4.39 4.32 4aahA1 THR 235 HB 0.27 0.56 0.01 -0.04 4.32 5.12 4aahA1 THR 235 HG23 0.19 0.02 -0.38 -0.04 1.22 1.00 4aahA1 ASN 236 H 0.18 0.22 0.09 -0.55 8.53 8.48 4aahA1 ASN 236 HA 0.03 0.11 0.85 -0.75 4.76 4.98 4aahA1 ASN 236 HB2 -0.02 0.05 -0.02 -0.04 2.88 2.85 4aahA1 ASN 236 HB3 0.26 0.12 -0.01 -0.04 2.79 3.12 4aahA1 ASN 236 HD21 -0.03 -0.06 -0.12 -0.04 7.03 6.78 4aahA1 ASN 236 HD22 -0.32 0.05 -0.16 -0.04 7.74 7.27 4aahA1 TRP 237 H -0.51 0.14 0.05 -0.55 7.97 7.09 4aahA1 TRP 237 HA -0.05 0.25 0.72 -0.75 4.62 4.78 4aahA1 TRP 237 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.28 4aahA1 TRP 237 HB3 0.03 0.00 -0.16 -0.04 3.23 3.07 4aahA1 TRP 237 HD1 0.10 0.02 -0.20 -0.04 7.22 7.09 4aahA1 TRP 237 HE1 0.14 -0.10 0.03 -0.04 10.20 10.23 4aahA1 TRP 237 HE3 0.01 0.04 -0.07 -0.04 7.59 7.53 4aahA1 TRP 237 HZ2 0.19 0.00 0.00 -0.04 7.44 7.59 4aahA1 TRP 237 HZ3 0.14 0.01 -0.02 -0.04 7.13 7.22 4aahA1 TRP 237 HH2 0.23 0.02 0.01 -0.04 7.19 7.40 4aahA1 GLY 238 H -0.46 0.05 -0.15 -0.55 8.43 7.33 4aahA1 GLY 238 HA2 -0.69 0.08 0.50 -0.51 4.01 3.38 4aahA1 GLY 238 HA3 -0.48 0.26 0.32 -0.51 4.01 3.60 4aahA1 TRP 239 H -0.00 0.41 0.13 -0.55 7.97 7.96 4aahA1 TRP 239 HA 0.02 0.17 0.96 -0.75 4.62 5.01 4aahA1 TRP 239 HB2 0.08 -0.05 0.11 -0.04 3.23 3.33 4aahA1 TRP 239 HB3 0.16 0.01 0.19 -0.04 3.23 3.55 4aahA1 TRP 239 HD1 0.03 -0.08 -0.02 -0.04 7.22 7.11 4aahA1 TRP 239 HE1 0.08 0.56 0.13 -0.04 10.20 10.92 4aahA1 TRP 239 HE3 0.23 -0.04 0.08 -0.04 7.59 7.82 4aahA1 TRP 239 HZ2 0.17 0.00 0.11 -0.04 7.44 7.69 4aahA1 TRP 239 HZ3 0.21 0.01 0.08 -0.04 7.13 7.38 4aahA1 TRP 239 HH2 0.20 0.05 0.18 -0.04 7.19 7.58 4aahA1 TYR 240 H 0.44 0.12 0.22 -0.55 8.29 8.52 4aahA1 TYR 240 HA 0.09 0.40 1.09 -0.75 4.56 5.38 4aahA1 TYR 240 HB2 -1.29 -0.08 0.03 -0.04 3.06 1.67 4aahA1 TYR 240 HB3 -0.61 0.00 0.15 -0.04 2.98 2.47 4aahA1 TYR 240 HD2 0.07 0.02 -0.10 -0.04 7.15 7.10 4aahA1 TYR 240 HE2 -0.21 0.08 -0.16 -0.04 6.85 6.52 4aahA1 ALA 241 H 0.20 0.38 0.41 -0.55 8.40 8.84 4aahA1 ALA 241 HA 0.40 0.23 0.75 -0.75 4.34 4.97 4aahA1 ALA 241 HB3 0.26 0.04 0.01 -0.04 1.41 1.69 4aahA1 TYR 242 H 0.60 0.78 0.34 -0.55 8.29 9.47 4aahA1 TYR 242 HA 0.34 0.21 0.89 -0.75 4.56 5.24 4aahA1 TYR 242 HB2 0.49 0.07 -0.16 -0.04 3.06 3.42 4aahA1 TYR 242 HB3 0.55 -0.04 0.05 -0.04 2.98 3.50 4aahA1 TYR 242 HD2 -0.14 0.04 -0.22 -0.04 7.15 6.79 4aahA1 TYR 242 HE2 -0.14 -0.02 -0.20 -0.04 6.85 6.45 4aahA1 ASP 243 H -0.10 0.76 0.19 -0.55 8.40 8.70 4aahA1 ASP 243 HA 0.14 0.17 0.80 -0.75 4.63 4.98 4aahA1 ASP 243 HB2 0.18 0.12 -0.04 -0.04 2.71 2.92 4aahA1 ASP 243 HB3 0.09 -0.04 0.16 -0.04 2.70 2.87 4aahA1 PRO 244 HA -0.45 0.10 0.39 -0.51 4.44 3.97 4aahA1 PRO 244 HB2 -0.07 0.03 0.04 -0.04 2.28 2.24 4aahA1 PRO 244 HB3 -0.08 0.04 0.07 -0.04 2.02 2.00 4aahA1 PRO 244 HG2 -0.11 0.06 0.06 -0.04 2.03 1.99 4aahA1 PRO 244 HG3 -0.44 0.05 -0.02 -0.04 2.03 1.58 4aahA1 PRO 244 HD2 0.06 0.08 0.19 -0.04 3.68 3.96 4aahA1 PRO 244 HD3 -0.00 0.39 -0.00 -0.04 3.65 3.99 4aahA1 LYS 245 H -0.02 0.10 -0.16 -0.55 8.42 7.78 4aahA1 LYS 245 HA 0.01 0.09 0.39 -0.75 4.32 4.05 4aahA1 LYS 245 HB2 0.05 -0.02 0.11 -0.04 1.87 1.96 4aahA1 LYS 245 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 4aahA1 LYS 245 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 4aahA1 LYS 245 HG3 0.03 -0.01 0.02 -0.04 1.46 1.47 4aahA1 LYS 245 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 4aahA1 LYS 245 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 4aahA1 LYS 245 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 4aahA1 LYS 245 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 4aahA1 LEU 246 H 0.01 0.03 -0.12 -0.55 8.37 7.74 4aahA1 LEU 246 HA 0.03 0.08 0.35 -0.75 4.35 4.06 4aahA1 LEU 246 HB2 0.06 -0.05 0.07 -0.04 1.64 1.67 4aahA1 LEU 246 HB3 0.07 0.04 -0.05 -0.04 1.64 1.66 4aahA1 LEU 246 HG 0.10 0.08 -0.00 -0.04 1.64 1.77 4aahA1 LEU 246 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 4aahA1 LEU 246 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.87 4aahA1 ASN 247 H -0.10 0.34 -0.42 -0.55 8.53 7.81 4aahA1 ASN 247 HA 0.07 -0.03 0.26 -0.75 4.76 4.31 4aahA1 ASN 247 HB2 0.06 0.14 -0.11 -0.04 2.88 2.93 4aahA1 ASN 247 HB3 0.06 0.16 0.07 -0.04 2.79 3.03 4aahA1 ASN 247 HD21 0.12 -0.17 0.10 -0.04 7.03 7.04 4aahA1 ASN 247 HD22 0.08 0.08 0.10 -0.04 7.74 7.96 4aahA1 LEU 248 H -0.03 0.12 -0.20 -0.55 8.37 7.72 4aahA1 LEU 248 HA -0.07 0.27 0.73 -0.75 4.35 4.52 4aahA1 LEU 248 HB2 -0.09 -0.10 -0.08 -0.04 1.64 1.33 4aahA1 LEU 248 HB3 -0.55 0.06 -0.16 -0.04 1.64 0.94 4aahA1 LEU 248 HG 0.01 0.04 -0.25 -0.04 1.64 1.40 4aahA1 LEU 248 HD13 0.17 -0.00 -0.06 -0.04 0.93 1.00 4aahA1 LEU 248 HD23 -0.12 -0.02 -0.36 -0.04 0.89 0.36 4aahA1 PHE 249 H -0.39 0.66 0.31 -0.55 8.34 8.37 4aahA1 PHE 249 HA 0.13 0.21 0.97 -0.75 4.62 5.18 4aahA1 PHE 249 HB2 0.05 0.11 0.14 -0.04 3.15 3.40 4aahA1 PHE 249 HB3 0.18 -0.12 -0.07 -0.04 3.06 3.01 4aahA1 PHE 249 HD2 0.14 -0.01 -0.22 -0.04 7.28 7.14 4aahA1 PHE 249 HE2 0.05 0.04 -0.27 -0.04 7.38 7.15 4aahA1 PHE 249 HZ 0.24 0.05 -0.17 -0.04 7.32 7.40 4aahA1 TYR 250 H 0.38 0.46 0.30 -0.55 8.29 8.87 4aahA1 TYR 250 HA -0.09 0.29 0.89 -0.75 4.56 4.89 4aahA1 TYR 250 HB2 0.08 -0.06 -0.04 -0.04 3.06 2.99 4aahA1 TYR 250 HB3 -0.05 0.10 0.05 -0.04 2.98 3.03 4aahA1 TYR 250 HD2 -0.05 0.09 -0.18 -0.04 7.15 6.96 4aahA1 TYR 250 HE2 0.29 0.04 -0.16 -0.04 6.85 6.97 4aahA1 TYR 251 H -0.03 0.33 0.29 -0.55 8.29 8.33 4aahA1 TYR 251 HA 0.02 0.22 0.60 -0.75 4.56 4.64 4aahA1 TYR 251 HB2 -0.20 0.05 0.02 -0.04 3.06 2.89 4aahA1 TYR 251 HB3 0.17 0.06 -0.31 -0.04 2.98 2.86 4aahA1 TYR 251 HD2 0.11 0.07 -0.38 -0.04 7.15 6.90 4aahA1 TYR 251 HE2 -0.12 -0.00 -0.22 -0.04 6.85 6.46 4aahA1 GLY 252 H 0.07 0.24 0.19 -0.55 8.43 8.39 4aahA1 GLY 252 HA2 -0.07 0.24 0.83 -0.51 4.01 4.49 4aahA1 GLY 252 HA3 -0.01 0.36 0.41 -0.51 4.01 4.27 4aahA1 SER 253 H 0.13 0.31 0.26 -0.55 8.46 8.61 4aahA1 SER 253 HA 0.30 0.08 0.48 -0.75 4.49 4.60 4aahA1 SER 253 HB2 0.42 0.17 0.08 -0.04 3.95 4.58 4aahA1 SER 253 HB3 0.66 0.04 -0.04 -0.04 3.93 4.55 4aahA1 GLY 254 H 0.26 0.28 -0.44 -0.55 8.43 7.98 4aahA1 GLY 254 HA2 0.21 -0.07 0.33 -0.51 4.01 3.97 4aahA1 GLY 254 HA3 0.34 0.09 0.35 -0.51 4.01 4.28 4aahA1 ASN 255 H 0.34 0.06 0.19 -0.55 8.53 8.57 4aahA1 ASN 255 HA 0.17 0.23 0.63 -0.75 4.76 5.04 4aahA1 ASN 255 HB2 0.10 0.20 0.07 -0.04 2.88 3.21 4aahA1 ASN 255 HB3 0.19 -0.16 0.00 -0.04 2.79 2.78 4aahA1 ASN 255 HD21 0.45 -0.13 -0.15 -0.04 7.03 7.16 4aahA1 ASN 255 HD22 0.25 0.39 -0.16 -0.04 7.74 8.17 4aahA1 PRO 256 HA 0.36 0.48 0.73 -0.51 4.44 5.50 4aahA1 PRO 256 HB2 0.16 0.16 0.02 -0.04 2.28 2.58 4aahA1 PRO 256 HB3 0.13 0.07 0.15 -0.04 2.02 2.33 4aahA1 PRO 256 HG2 -0.04 0.13 -0.04 -0.04 2.03 2.03 4aahA1 PRO 256 HG3 -0.12 -0.02 0.08 -0.04 2.03 1.93 4aahA1 PRO 256 HD2 0.04 -0.10 0.21 -0.04 3.68 3.78 4aahA1 PRO 256 HD3 0.07 0.16 0.21 -0.04 3.65 4.05 4aahA1 ALA 257 H 0.34 0.28 -0.10 -0.55 8.40 8.38 4aahA1 ALA 257 HA 0.18 0.05 0.67 -0.75 4.34 4.49 4aahA1 ALA 257 HB3 0.28 0.08 0.03 -0.04 1.41 1.75 4aahA1 PRO 258 HA -0.25 0.15 0.41 -0.51 4.44 4.24 4aahA1 PRO 258 HB2 -0.43 0.02 0.03 -0.04 2.28 1.86 4aahA1 PRO 258 HB3 -1.72 0.02 0.02 -0.04 2.02 0.30 4aahA1 PRO 258 HG2 -0.19 0.08 -0.05 -0.04 2.03 1.83 4aahA1 PRO 258 HG3 -0.41 -0.01 0.05 -0.04 2.03 1.61 4aahA1 PRO 258 HD2 -0.04 0.13 0.06 -0.04 3.68 3.78 4aahA1 PRO 258 HD3 -0.26 0.09 0.23 -0.04 3.65 3.67 4aahA1 TRP 259 H 0.08 0.47 0.37 -0.55 7.97 8.34 4aahA1 TRP 259 HA 0.08 0.05 0.39 -0.75 4.62 4.38 4aahA1 TRP 259 HB2 -0.05 0.06 -0.11 -0.04 3.23 3.08 4aahA1 TRP 259 HB3 0.32 -0.05 -0.12 -0.04 3.23 3.34 4aahA1 TRP 259 HD1 0.07 0.11 -0.10 -0.04 7.22 7.26 4aahA1 TRP 259 HE1 0.08 -0.10 -0.05 -0.04 10.20 10.09 4aahA1 TRP 259 HE3 -0.54 -0.00 -0.17 -0.04 7.59 6.83 4aahA1 TRP 259 HZ2 -0.06 -0.04 -0.02 -0.04 7.44 7.28 4aahA1 TRP 259 HZ3 -0.12 0.05 -0.07 -0.04 7.13 6.94 4aahA1 TRP 259 HH2 0.38 0.03 -0.00 -0.04 7.19 7.55 4aahA1 ASN 260 H -0.01 0.22 -0.22 -0.55 8.53 7.99 4aahA1 ASN 260 HA 0.15 -0.03 0.45 -0.75 4.76 4.57 4aahA1 ASN 260 HB2 -0.14 0.28 0.28 -0.04 2.88 3.25 4aahA1 ASN 260 HB3 -0.11 0.01 0.15 -0.04 2.79 2.80 4aahA1 ASN 260 HD21 0.03 -0.14 -0.33 -0.04 7.03 6.55 4aahA1 ASN 260 HD22 -0.09 0.71 -0.33 -0.04 7.74 8.00 4aahA1 GLU 261 H 0.01 0.25 0.20 -0.55 8.60 8.52 4aahA1 GLU 261 HA -0.14 0.21 0.27 -0.75 4.29 3.87 4aahA1 GLU 261 HB2 -0.31 0.12 0.07 -0.04 2.09 1.93 4aahA1 GLU 261 HB3 -0.31 0.06 0.21 -0.04 1.99 1.91 4aahA1 GLU 261 HG2 -0.19 0.39 0.02 -0.04 2.34 2.51 4aahA1 GLU 261 HG3 -0.02 -0.36 0.01 -0.04 2.34 1.93 4aahA1 THR 262 H 0.03 0.02 -0.21 -0.55 8.28 7.57 4aahA1 THR 262 HA 0.05 0.13 0.45 -0.75 4.39 4.26 4aahA1 THR 262 HB 0.05 0.00 -0.05 -0.04 4.32 4.28 4aahA1 THR 262 HG23 0.03 0.01 0.06 -0.04 1.22 1.29 4aahA1 MET 263 H 0.03 0.44 -0.49 -0.55 8.47 7.91 4aahA1 MET 263 HA 0.06 0.05 0.72 -0.75 4.52 4.59 4aahA1 MET 263 HB2 0.00 0.24 0.05 -0.04 2.15 2.40 4aahA1 MET 263 HB3 0.07 -0.04 0.16 -0.04 2.03 2.17 4aahA1 MET 263 HG2 0.05 -0.07 -0.05 -0.04 2.63 2.51 4aahA1 MET 263 HG3 0.01 -0.06 -0.06 -0.04 2.56 2.41 4aahA1 MET 263 HE3 0.15 0.05 0.09 -0.04 2.10 2.35 4aahA1 ARG 264 H 0.09 0.37 -0.33 -0.55 8.46 8.04 4aahA1 ARG 264 HA 0.17 0.05 0.72 -0.75 4.34 4.53 4aahA1 ARG 264 HB2 0.24 -0.05 0.08 -0.04 1.90 2.14 4aahA1 ARG 264 HB3 0.24 0.07 -0.14 -0.04 1.80 1.93 4aahA1 ARG 264 HG2 0.05 -0.03 -0.20 -0.04 1.67 1.44 4aahA1 ARG 264 HG3 0.03 0.04 0.02 -0.04 1.67 1.71 4aahA1 ARG 264 HD2 0.03 -0.11 -0.13 -0.04 3.22 2.97 4aahA1 ARG 264 HD3 0.21 0.32 -0.41 -0.04 3.22 3.29 4aahA1 PRO 265 HA -0.20 0.06 0.36 -0.51 4.44 4.15 4aahA1 PRO 265 HB2 -0.06 -0.02 -0.06 -0.04 2.28 2.11 4aahA1 PRO 265 HB3 -0.07 0.01 0.10 -0.04 2.02 2.01 4aahA1 PRO 265 HG2 0.05 -0.07 0.03 -0.04 2.03 2.01 4aahA1 PRO 265 HG3 0.02 0.00 0.02 -0.04 2.03 2.04 4aahA1 PRO 265 HD2 0.09 0.18 -0.18 -0.04 3.68 3.73 4aahA1 PRO 265 HD3 0.04 0.18 -0.08 -0.04 3.65 3.75 4aahA1 GLY 266 H -0.30 0.06 0.16 -0.55 8.43 7.80 4aahA1 GLY 266 HA2 -0.18 -0.08 0.31 -0.51 4.01 3.55 4aahA1 GLY 266 HA3 -0.22 0.44 0.84 -0.51 4.01 4.56 4aahA1 ASP 267 H -0.28 0.09 0.30 -0.55 8.40 7.97 4aahA1 ASP 267 HA -0.18 0.10 0.63 -0.75 4.63 4.43 4aahA1 ASP 267 HB2 -0.26 -0.05 0.19 -0.04 2.71 2.55 4aahA1 ASP 267 HB3 -0.31 0.02 0.07 -0.04 2.70 2.45 4aahA1 ASN 268 H -0.69 0.51 -0.02 -0.55 8.53 7.78 4aahA1 ASN 268 HA -2.31 0.08 0.21 -0.75 4.76 1.99 4aahA1 ASN 268 HB2 -0.41 -0.00 0.03 -0.04 2.88 2.45 4aahA1 ASN 268 HB3 -0.75 -0.03 0.16 -0.04 2.79 2.14 4aahA1 ASN 268 HD21 -0.32 0.57 -0.03 -0.04 7.03 7.20 4aahA1 ASN 268 HD22 -1.89 -0.13 -0.00 -0.04 7.74 5.67 4aahA1 LYS 269 H -0.50 -0.03 -0.16 -0.55 8.42 7.18 4aahA1 LYS 269 HA -0.23 0.13 0.47 -0.75 4.32 3.93 4aahA1 LYS 269 HB2 -0.59 -0.02 -0.12 -0.04 1.87 1.10 4aahA1 LYS 269 HB3 -1.56 -0.01 -0.17 -0.04 1.79 0.01 4aahA1 LYS 269 HG2 -0.81 0.11 -0.08 -0.04 1.46 0.64 4aahA1 LYS 269 HG3 -0.54 -0.06 -0.14 -0.04 1.46 0.68 4aahA1 LYS 269 HD2 -0.64 -0.10 -0.03 -0.04 1.69 0.87 4aahA1 LYS 269 HD3 -1.81 -0.07 -0.10 -0.04 1.68 -0.34 4aahA1 LYS 269 HE2 -0.61 0.09 0.07 -0.04 2.99 2.50 4aahA1 LYS 269 HE3 -1.02 0.01 -0.01 -0.04 2.99 1.93 4aahA1 TRP 270 H 0.58 0.75 0.25 -0.55 7.97 9.00 4aahA1 TRP 270 HA 0.06 -0.02 0.27 -0.75 4.62 4.18 4aahA1 TRP 270 HB2 0.45 0.21 0.08 -0.04 3.23 3.93 4aahA1 TRP 270 HB3 0.29 -0.03 0.10 -0.04 3.23 3.55 4aahA1 TRP 270 HD1 0.16 0.01 -0.27 -0.04 7.22 7.07 4aahA1 TRP 270 HE1 0.06 -0.15 -0.12 -0.04 10.20 9.94 4aahA1 TRP 270 HE3 -0.33 0.02 -0.19 -0.04 7.59 7.05 4aahA1 TRP 270 HZ2 0.23 0.05 -0.26 -0.04 7.44 7.42 4aahA1 TRP 270 HZ3 -0.23 -0.04 -0.23 -0.04 7.13 6.59 4aahA1 TRP 270 HH2 0.01 0.16 -0.28 -0.04 7.19 7.04 4aahA1 THR 271 H 0.24 0.36 0.14 -0.55 8.28 8.47 4aahA1 THR 271 HA 0.32 -0.04 0.39 -0.75 4.39 4.30 4aahA1 THR 271 HB 0.25 -0.04 -0.04 -0.04 4.32 4.45 4aahA1 THR 271 HG23 0.48 0.01 -0.26 -0.04 1.22 1.41 4aahA1 MET 272 H 0.18 0.48 0.04 -0.55 8.47 8.62 4aahA1 MET 272 HA 0.09 0.03 0.41 -0.75 4.52 4.30 4aahA1 MET 272 HB2 0.00 0.24 -0.14 -0.04 2.15 2.21 4aahA1 MET 272 HB3 0.06 -0.18 0.22 -0.04 2.03 2.09 4aahA1 MET 272 HG2 0.10 0.02 -0.09 -0.04 2.63 2.63 4aahA1 MET 272 HG3 0.08 0.08 -0.00 -0.04 2.56 2.68 4aahA1 MET 272 HE3 0.20 -0.04 -0.26 -0.04 2.10 1.96 4aahA1 THR 273 H 0.03 0.13 -0.10 -0.55 8.28 7.79 4aahA1 THR 273 HA -0.26 0.15 1.24 -0.75 4.39 4.77 4aahA1 THR 273 HB -0.28 -0.09 -0.66 -0.04 4.32 3.25 4aahA1 THR 273 HG23 0.15 0.05 -0.52 -0.04 1.22 0.86 4aahA1 ILE 274 H -0.29 0.65 0.33 -0.55 8.25 8.40 4aahA1 ILE 274 HA -0.29 0.19 0.69 -0.75 4.18 4.02 4aahA1 ILE 274 HB 0.07 -0.05 0.05 -0.04 1.89 1.92 4aahA1 ILE 274 HG12 -0.41 0.04 -0.13 -0.04 1.49 0.95 4aahA1 ILE 274 HG13 -0.21 0.02 0.04 -0.04 1.21 1.01 4aahA1 ILE 274 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.60 4aahA1 ILE 274 HD13 -0.19 -0.01 -0.15 -0.04 0.88 0.49 4aahA1 TRP 275 H -0.30 0.52 0.32 -0.55 7.97 7.97 4aahA1 TRP 275 HA -0.66 0.16 0.80 -0.75 4.62 4.17 4aahA1 TRP 275 HB2 -1.05 0.01 0.08 -0.04 3.23 2.23 4aahA1 TRP 275 HB3 -0.63 -0.04 -0.08 -0.04 3.23 2.44 4aahA1 TRP 275 HD1 -1.04 0.15 -0.05 -0.04 7.22 6.24 4aahA1 TRP 275 HE1 -0.06 -0.02 -0.05 -0.04 10.20 10.03 4aahA1 TRP 275 HE3 -0.38 -0.02 -0.02 -0.04 7.59 7.13 4aahA1 TRP 275 HZ2 0.12 0.10 0.01 -0.04 7.44 7.63 4aahA1 TRP 275 HZ3 -0.77 -0.08 -0.15 -0.04 7.13 6.08 4aahA1 TRP 275 HH2 -0.79 -0.08 -0.12 -0.04 7.19 6.16 4aahA1 GLY 276 H -0.69 0.51 0.16 -0.55 8.43 7.86 4aahA1 GLY 276 HA2 -0.96 0.19 0.71 -0.51 4.01 3.44 4aahA1 GLY 276 HA3 -1.65 -0.01 0.28 -0.51 4.01 2.13 4aahA1 ARG 277 H -0.86 0.68 0.20 -0.55 8.46 7.92 4aahA1 ARG 277 HA -0.39 0.16 1.15 -0.75 4.34 4.51 4aahA1 ARG 277 HB2 -1.37 -0.03 -0.14 -0.04 1.90 0.33 4aahA1 ARG 277 HB3 -0.49 0.06 -0.40 -0.04 1.80 0.93 4aahA1 ARG 277 HG2 -0.39 -0.07 -0.25 -0.04 1.67 0.92 4aahA1 ARG 277 HG3 -0.47 -0.06 -0.20 -0.04 1.67 0.90 4aahA1 ARG 277 HD2 -0.12 -0.10 -0.12 -0.04 3.22 2.84 4aahA1 ARG 277 HD3 -0.45 0.55 -0.06 -0.04 3.22 3.22 4aahA1 ASP 278 H -0.23 0.54 0.14 -0.55 8.40 8.30 4aahA1 ASP 278 HA -0.03 0.23 0.51 -0.75 4.63 4.59 4aahA1 ASP 278 HB2 -0.06 0.10 0.13 -0.04 2.71 2.83 4aahA1 ASP 278 HB3 -0.13 -0.10 0.18 -0.04 2.70 2.61 4aahA1 LEU 279 H 0.22 0.69 0.40 -0.55 8.37 9.13 4aahA1 LEU 279 HA 0.60 0.11 0.32 -0.75 4.35 4.62 4aahA1 LEU 279 HB2 0.41 0.04 -0.05 -0.04 1.64 2.00 4aahA1 LEU 279 HB3 0.25 -0.03 0.08 -0.04 1.64 1.90 4aahA1 LEU 279 HG 0.06 -0.02 -0.32 -0.04 1.64 1.32 4aahA1 LEU 279 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 4aahA1 LEU 279 HD23 -0.28 0.02 -0.18 -0.04 0.89 0.41 4aahA1 ASP 280 H 0.14 0.08 -0.10 -0.55 8.40 7.97 4aahA1 ASP 280 HA 0.20 0.11 0.45 -0.75 4.63 4.64 4aahA1 ASP 280 HB2 0.06 -0.04 0.02 -0.04 2.71 2.71 4aahA1 ASP 280 HB3 0.08 0.04 -0.07 -0.04 2.70 2.70 4aahA1 THR 281 H -0.05 0.00 -0.16 -0.55 8.28 7.53 4aahA1 THR 281 HA -0.21 0.26 0.87 -0.75 4.39 4.56 4aahA1 THR 281 HB -0.22 0.05 0.03 -0.04 4.32 4.13 4aahA1 THR 281 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.04 4aahA1 GLY 282 H -0.40 0.42 -0.10 -0.55 8.43 7.81 4aahA1 GLY 282 HA2 -0.72 0.10 0.15 -0.51 4.01 3.03 4aahA1 GLY 282 HA3 -2.78 0.06 0.27 -0.51 4.01 1.06 4aahA1 MET 283 H -0.43 -0.14 -0.40 -0.55 8.47 6.96 4aahA1 MET 283 HA -0.34 0.31 0.38 -0.75 4.52 4.11 4aahA1 MET 283 HB2 -0.17 -0.13 -0.03 -0.04 2.15 1.78 4aahA1 MET 283 HB3 -0.16 -0.01 -0.23 -0.04 2.03 1.58 4aahA1 MET 283 HG2 -0.23 -0.04 -0.10 -0.04 2.63 2.22 4aahA1 MET 283 HG3 -0.12 -0.09 -0.07 -0.04 2.56 2.24 4aahA1 MET 283 HE3 -0.08 -0.04 -0.29 -0.04 2.10 1.65 4aahA1 ALA 284 H -0.29 0.93 0.47 -0.55 8.40 8.96 4aahA1 ALA 284 HA -0.21 0.06 0.43 -0.75 4.34 3.87 4aahA1 ALA 284 HB3 -0.12 0.02 0.04 -0.04 1.41 1.30 4aahA1 LYS 285 H -0.14 0.93 0.56 -0.55 8.42 9.22 4aahA1 LYS 285 HA 0.09 -0.04 0.61 -0.75 4.32 4.23 4aahA1 LYS 285 HB2 0.01 -0.09 0.07 -0.04 1.87 1.81 4aahA1 LYS 285 HB3 -0.11 0.26 0.18 -0.04 1.79 2.07 4aahA1 LYS 285 HG2 0.25 0.06 -0.02 -0.04 1.46 1.70 4aahA1 LYS 285 HG3 0.50 0.02 -0.35 -0.04 1.46 1.58 4aahA1 LYS 285 HD2 0.16 0.02 0.00 -0.04 1.69 1.83 4aahA1 LYS 285 HD3 0.13 -0.06 0.08 -0.04 1.68 1.78 4aahA1 LYS 285 HE2 0.05 -0.03 0.00 -0.04 2.99 2.98 4aahA1 LYS 285 HE3 0.08 0.03 -0.00 -0.04 2.99 3.06 4aahA1 TRP 286 H -0.18 0.41 0.35 -0.55 7.97 8.00 4aahA1 TRP 286 HA -0.29 -0.01 0.55 -0.75 4.62 4.11 4aahA1 TRP 286 HB2 -0.08 0.06 0.02 -0.04 3.23 3.19 4aahA1 TRP 286 HB3 -0.08 0.11 -0.07 -0.04 3.23 3.15 4aahA1 TRP 286 HD1 0.01 0.09 -0.26 -0.04 7.22 7.02 4aahA1 TRP 286 HE1 0.19 0.34 -0.26 -0.04 10.20 10.43 4aahA1 TRP 286 HE3 -0.09 0.03 -0.33 -0.04 7.59 7.16 4aahA1 TRP 286 HZ2 0.13 -0.02 -0.20 -0.04 7.44 7.31 4aahA1 TRP 286 HZ3 -0.13 0.07 -0.24 -0.04 7.13 6.78 4aahA1 TRP 286 HH2 -0.08 -0.01 -0.30 -0.04 7.19 6.76 4aahA1 GLY 287 H 0.03 0.33 0.08 -0.55 8.43 8.32 4aahA1 GLY 287 HA2 -0.45 0.27 0.58 -0.51 4.01 3.91 4aahA1 GLY 287 HA3 -0.63 0.01 0.24 -0.51 4.01 3.12 4aahA1 TYR 288 H -0.13 0.73 0.23 -0.55 8.29 8.57 4aahA1 TYR 288 HA -0.40 0.19 0.87 -0.75 4.56 4.46 4aahA1 TYR 288 HB2 -0.66 0.04 -0.01 -0.04 3.06 2.39 4aahA1 TYR 288 HB3 -0.21 -0.05 0.11 -0.04 2.98 2.80 4aahA1 TYR 288 HD2 -1.21 -0.07 -0.04 -0.04 7.15 5.79 4aahA1 TYR 288 HE2 -0.40 0.01 -0.01 -0.04 6.85 6.41 4aahA1 GLN 289 H -0.40 0.24 0.09 -0.55 8.47 7.85 4aahA1 GLN 289 HA -0.31 0.12 0.52 -0.75 4.36 3.93 4aahA1 GLN 289 HB2 -0.21 -0.05 -0.02 -0.04 2.15 1.83 4aahA1 GLN 289 HB3 -0.36 0.02 0.09 -0.04 2.02 1.73 4aahA1 GLN 289 HG2 -0.21 -0.13 -0.44 -0.04 2.40 1.58 4aahA1 GLN 289 HG3 -0.14 0.31 -0.21 -0.04 2.39 2.32 4aahA1 GLN 289 HE21 -0.24 0.14 -0.35 -0.04 6.97 6.48 4aahA1 GLN 289 HE22 -0.10 0.37 -0.16 -0.04 7.69 7.76 4aahA1 LYS 290 H -0.30 0.66 0.44 -0.55 8.42 8.67 4aahA1 LYS 290 HA -0.49 0.11 0.38 -0.75 4.32 3.56 4aahA1 LYS 290 HB2 -0.06 0.00 0.09 -0.04 1.87 1.86 4aahA1 LYS 290 HB3 0.00 -0.09 -0.02 -0.04 1.79 1.64 4aahA1 LYS 290 HG2 -1.02 -0.03 -0.05 -0.04 1.46 0.31 4aahA1 LYS 290 HG3 -0.35 0.07 0.05 -0.04 1.46 1.19 4aahA1 LYS 290 HD2 0.01 -0.12 -0.06 -0.04 1.69 1.48 4aahA1 LYS 290 HD3 -0.21 -0.00 -0.10 -0.04 1.68 1.33 4aahA1 LYS 290 HE2 -0.12 -0.01 -0.21 -0.04 2.99 2.61 4aahA1 LYS 290 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 4aahA1 THR 291 H -0.07 0.23 -0.08 -0.55 8.28 7.81 4aahA1 THR 291 HA 0.09 0.20 0.70 -0.75 4.39 4.63 4aahA1 THR 291 HB 0.21 -0.08 0.11 -0.04 4.32 4.52 4aahA1 THR 291 HG23 0.58 -0.02 -0.10 -0.04 1.22 1.64 4aahA1 PRO 292 HA -0.15 0.17 0.46 -0.51 4.44 4.41 4aahA1 PRO 292 HB2 -0.08 -0.01 -0.00 -0.04 2.28 2.15 4aahA1 PRO 292 HB3 -0.17 -0.02 0.10 -0.04 2.02 1.89 4aahA1 PRO 292 HG2 -0.12 0.00 0.05 -0.04 2.03 1.92 4aahA1 PRO 292 HG3 -0.20 0.14 -0.02 -0.04 2.03 1.91 4aahA1 PRO 292 HD2 -0.05 0.06 0.12 -0.04 3.68 3.78 4aahA1 PRO 292 HD3 -0.14 0.27 -0.32 -0.04 3.65 3.41 4aahA1 HIS 293 H -0.14 0.58 0.17 -0.55 8.41 8.48 4aahA1 HIS 293 HA -0.24 0.08 0.26 -0.75 4.63 3.97 4aahA1 HIS 293 HB2 -0.19 0.08 0.09 -0.04 3.26 3.20 4aahA1 HIS 293 HB3 -0.15 -0.04 0.01 -0.04 3.20 2.97 4aahA1 HIS 293 HD2 -0.22 -0.09 -0.01 -0.04 6.97 6.60 4aahA1 HIS 293 HE1 -0.13 0.12 -0.23 -0.04 7.75 7.47 4aahA1 ASP 294 H -0.22 0.11 -0.05 -0.55 8.40 7.69 4aahA1 ASP 294 HA -0.20 0.00 0.31 -0.75 4.63 3.99 4aahA1 ASP 294 HB2 0.01 0.12 0.06 -0.04 2.71 2.86 4aahA1 ASP 294 HB3 -0.14 0.10 0.12 -0.04 2.70 2.73 4aahA1 GLU 295 H -1.34 -0.01 0.23 -0.55 8.60 6.93 4aahA1 GLU 295 HA -0.88 0.22 0.82 -0.75 4.29 3.70 4aahA1 GLU 295 HB2 -3.19 0.01 0.08 -0.04 2.09 -1.05 4aahA1 GLU 295 HB3 -1.39 -0.10 0.23 -0.04 1.99 0.69 4aahA1 GLU 295 HG2 -0.58 -0.00 0.05 -0.04 2.34 1.77 4aahA1 GLU 295 HG3 -0.82 0.32 -0.29 -0.04 2.34 1.52 4aahA1 TRP 296 H -0.75 -0.12 0.11 -0.55 7.97 6.66 4aahA1 TRP 296 HA -1.61 0.27 0.87 -0.75 4.62 3.40 4aahA1 TRP 296 HB2 -2.59 -0.08 -0.20 -0.04 3.23 0.33 4aahA1 TRP 296 HB3 -1.04 0.10 -0.07 -0.04 3.23 2.19 4aahA1 TRP 296 HD1 -0.57 0.00 -0.16 -0.04 7.22 6.46 4aahA1 TRP 296 HE1 -0.22 0.39 0.10 -0.04 10.20 10.44 4aahA1 TRP 296 HE3 -0.60 -0.09 0.01 -0.04 7.59 6.86 4aahA1 TRP 296 HZ2 -0.04 0.08 -0.00 -0.04 7.44 7.44 4aahA1 TRP 296 HZ3 0.21 0.09 -0.05 -0.04 7.13 7.33 4aahA1 TRP 296 HH2 0.25 0.06 -0.04 -0.04 7.19 7.41 4aahA1 ASP 297 H -0.40 0.08 0.00 -0.55 8.40 7.54 4aahA1 ASP 297 HA -0.26 0.03 0.30 -0.75 4.63 3.94 4aahA1 ASP 297 HB2 -1.64 0.02 -0.05 -0.04 2.71 1.00 4aahA1 ASP 297 HB3 -0.59 0.19 0.05 -0.04 2.70 2.31 4aahA1 PHE 298 H 0.02 0.03 -0.12 -0.55 8.34 7.72 4aahA1 PHE 298 HA 0.15 0.33 0.59 -0.75 4.62 4.94 4aahA1 PHE 298 HB2 0.16 -0.01 0.06 -0.04 3.15 3.32 4aahA1 PHE 298 HB3 0.10 -0.15 0.01 -0.04 3.06 2.98 4aahA1 PHE 298 HD2 0.11 0.07 -0.21 -0.04 7.28 7.21 4aahA1 PHE 298 HE2 -0.78 0.14 -0.21 -0.04 7.38 6.49 4aahA1 PHE 298 HZ -0.97 0.09 -0.12 -0.04 7.32 6.28 4aahA1 ALA 299 H 0.31 0.29 -0.50 -0.55 8.40 7.95 4aahA1 ALA 299 HA 0.26 -0.07 0.22 -0.75 4.34 3.99 4aahA1 ALA 299 HB3 0.51 0.02 0.11 -0.04 1.41 2.01 4aahA1 GLY 300 H 0.17 0.15 0.14 -0.55 8.43 8.35 4aahA1 GLY 300 HA2 0.14 0.02 0.44 -0.51 4.01 4.10 4aahA1 GLY 300 HA3 0.13 0.05 0.42 -0.51 4.01 4.10 4aahA1 VAL 301 H -0.07 0.36 -0.25 -0.55 8.24 7.73 4aahA1 VAL 301 HA -0.07 0.22 0.62 -0.75 4.13 4.15 4aahA1 VAL 301 HB -0.71 -0.12 0.06 -0.04 2.12 1.30 4aahA1 VAL 301 HG13 -0.47 -0.01 -0.22 -0.04 0.97 0.23 4aahA1 VAL 301 HG23 -1.48 0.03 -0.15 -0.04 0.95 -0.69 4aahA1 ASN 302 H 0.03 0.03 -0.07 -0.55 8.53 7.97 4aahA1 ASN 302 HA 0.14 0.02 0.33 -0.75 4.76 4.49 4aahA1 ASN 302 HB2 -0.30 -0.06 0.00 -0.04 2.88 2.48 4aahA1 ASN 302 HB3 -0.11 0.08 0.14 -0.04 2.79 2.86 4aahA1 ASN 302 HD21 0.10 0.18 -0.36 -0.04 7.03 6.90 4aahA1 ASN 302 HD22 -0.15 0.49 -0.01 -0.04 7.74 8.03 4aahA1 GLN 303 H 0.26 0.16 0.17 -0.55 8.47 8.51 4aahA1 GLN 303 HA 0.33 -0.03 0.44 -0.75 4.36 4.35 4aahA1 GLN 303 HB2 0.05 0.06 0.18 -0.04 2.15 2.39 4aahA1 GLN 303 HB3 0.07 -0.08 0.07 -0.04 2.02 2.03 4aahA1 GLN 303 HG2 0.10 0.14 -0.27 -0.04 2.40 2.33 4aahA1 GLN 303 HG3 -0.01 -0.04 0.09 -0.04 2.39 2.39 4aahA1 GLN 303 HE21 0.06 0.31 0.08 -0.04 6.97 7.37 4aahA1 GLN 303 HE22 0.07 0.31 0.14 -0.04 7.69 8.17 4aahA1 MET 304 H 0.20 0.18 0.08 -0.55 8.47 8.37 4aahA1 MET 304 HA 0.09 0.25 0.74 -0.75 4.52 4.84 4aahA1 MET 304 HB2 0.15 -0.04 -0.08 -0.04 2.15 2.14 4aahA1 MET 304 HB3 0.02 -0.07 -0.10 -0.04 2.03 1.84 4aahA1 MET 304 HG2 0.11 0.13 -0.14 -0.04 2.63 2.69 4aahA1 MET 304 HG3 0.13 -0.05 -0.38 -0.04 2.56 2.22 4aahA1 MET 304 HE3 -0.37 0.03 -0.34 -0.04 2.10 1.38 4aahA1 VAL 305 H 0.01 0.63 0.26 -0.55 8.24 8.59 4aahA1 VAL 305 HA 0.04 0.38 0.91 -0.75 4.13 4.70 4aahA1 VAL 305 HB -0.06 -0.14 0.01 -0.04 2.12 1.90 4aahA1 VAL 305 HG13 -0.09 -0.03 -0.31 -0.04 0.97 0.50 4aahA1 VAL 305 HG23 0.04 0.08 -0.20 -0.04 0.95 0.83 4aahA1 LEU 306 H -0.03 0.64 0.19 -0.55 8.37 8.62 4aahA1 LEU 306 HA -0.25 0.27 0.86 -0.75 4.35 4.47 4aahA1 LEU 306 HB2 -0.60 -0.09 0.16 -0.04 1.64 1.07 4aahA1 LEU 306 HB3 -0.58 0.01 0.01 -0.04 1.64 1.03 4aahA1 LEU 306 HG -0.03 0.14 0.01 -0.04 1.64 1.71 4aahA1 LEU 306 HD13 -0.09 -0.01 -0.22 -0.04 0.93 0.57 4aahA1 LEU 306 HD23 -0.36 -0.02 -0.26 -0.04 0.89 0.21 4aahA1 THR 307 H -0.23 0.44 0.17 -0.55 8.28 8.12 4aahA1 THR 307 HA -0.09 0.12 0.71 -0.75 4.39 4.38 4aahA1 THR 307 HB -0.36 -0.00 -0.04 -0.04 4.32 3.88 4aahA1 THR 307 HG23 -0.69 0.04 -0.45 -0.04 1.22 0.08 4aahA1 ASP 308 H 0.02 0.24 0.07 -0.55 8.40 8.18 4aahA1 ASP 308 HA -0.02 0.22 0.83 -0.75 4.63 4.91 4aahA1 ASP 308 HB2 0.08 -0.00 0.15 -0.04 2.71 2.89 4aahA1 ASP 308 HB3 0.04 0.00 -0.02 -0.04 2.70 2.68 4aahA1 GLN 309 H -0.02 0.57 0.19 -0.55 8.47 8.66 4aahA1 GLN 309 HA 0.03 0.21 0.81 -0.75 4.36 4.66 4aahA1 GLN 309 HB2 -0.02 -0.01 -0.13 -0.04 2.15 1.94 4aahA1 GLN 309 HB3 0.01 0.10 -0.04 -0.04 2.02 2.05 4aahA1 GLN 309 HG2 0.09 0.13 -0.13 -0.04 2.40 2.45 4aahA1 GLN 309 HG3 -0.02 -0.14 -0.43 -0.04 2.39 1.75 4aahA1 GLN 309 HE21 0.01 -0.08 -0.14 -0.04 6.97 6.71 4aahA1 GLN 309 HE22 -0.14 -0.01 -0.21 -0.04 7.69 7.28 4aahA1 PRO 310 HA -0.01 0.34 0.26 -0.51 4.44 4.53 4aahA1 PRO 310 HB2 -0.00 -0.08 -0.13 -0.04 2.28 2.02 4aahA1 PRO 310 HB3 0.00 0.05 -0.18 -0.04 2.02 1.85 4aahA1 PRO 310 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 4aahA1 PRO 310 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 4aahA1 PRO 310 HD2 0.02 0.12 0.20 -0.04 3.68 3.97 4aahA1 PRO 310 HD3 0.02 0.17 0.13 -0.04 3.65 3.94 4aahA1 VAL 311 H -0.02 1.15 0.34 -0.55 8.24 9.16 4aahA1 VAL 311 HA -0.03 0.08 0.79 -0.75 4.13 4.22 4aahA1 VAL 311 HB -0.04 0.01 0.10 -0.04 2.12 2.16 4aahA1 VAL 311 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.80 4aahA1 VAL 311 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.65 4aahA1 ASN 312 H -0.02 0.22 0.07 -0.55 8.53 8.24 4aahA1 ASN 312 HA -0.02 0.06 0.30 -0.75 4.76 4.35 4aahA1 ASN 312 HB2 -0.03 0.28 -0.00 -0.04 2.88 3.09 4aahA1 ASN 312 HB3 -0.02 0.00 0.22 -0.04 2.79 2.95 4aahA1 ASN 312 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.95 4aahA1 ASN 312 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.60 4aahA1 GLY 313 H -0.01 0.05 -0.28 -0.55 8.43 7.64 4aahA1 GLY 313 HA2 -0.01 -0.00 0.16 -0.51 4.01 3.66 4aahA1 GLY 313 HA3 -0.01 0.09 0.26 -0.51 4.01 3.84 4aahA1 LYS 314 H -0.02 0.29 -0.77 -0.55 8.42 7.37 4aahA1 LYS 314 HA -0.01 0.16 0.83 -0.75 4.32 4.55 4aahA1 LYS 314 HB2 -0.02 0.02 -0.09 -0.04 1.87 1.74 4aahA1 LYS 314 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 4aahA1 LYS 314 HG2 -0.02 0.10 -0.15 -0.04 1.46 1.35 4aahA1 LYS 314 HG3 -0.03 0.10 0.03 -0.04 1.46 1.53 4aahA1 LYS 314 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 4aahA1 LYS 314 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 4aahA1 LYS 314 HE2 -0.03 0.01 0.01 -0.04 2.99 2.95 4aahA1 LYS 314 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 4aahA1 MET 315 H -0.01 0.16 0.08 -0.55 8.47 8.16 4aahA1 MET 315 HA -0.01 0.03 0.21 -0.75 4.52 3.99 4aahA1 MET 315 HB2 0.01 0.00 -0.02 -0.04 2.15 2.10 4aahA1 MET 315 HB3 0.00 -0.01 0.08 -0.04 2.03 2.06 4aahA1 MET 315 HG2 0.02 -0.01 -0.13 -0.04 2.63 2.46 4aahA1 MET 315 HG3 0.01 0.01 -0.40 -0.04 2.56 2.14 4aahA1 MET 315 HE3 0.02 -0.00 -0.14 -0.04 2.10 1.93 4aahA1 THR 316 H -0.02 0.74 0.24 -0.55 8.28 8.69 4aahA1 THR 316 HA -0.03 0.17 0.88 -0.75 4.39 4.65 4aahA1 THR 316 HB -0.05 0.02 -0.11 -0.04 4.32 4.14 4aahA1 THR 316 HG23 -0.04 0.07 -0.05 -0.04 1.22 1.16 4aahA1 PRO 317 HA -0.07 0.21 0.74 -0.51 4.44 4.81 4aahA1 PRO 317 HB2 -0.06 -0.03 0.11 -0.04 2.28 2.25 4aahA1 PRO 317 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 4aahA1 PRO 317 HG2 -0.05 -0.13 0.17 -0.04 2.03 1.98 4aahA1 PRO 317 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 4aahA1 PRO 317 HD2 -0.06 0.08 0.19 -0.04 3.68 3.84 4aahA1 PRO 317 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 4aahA1 LEU 318 H -0.12 0.55 0.39 -0.55 8.37 8.65 4aahA1 LEU 318 HA -0.15 0.23 0.99 -0.75 4.35 4.67 4aahA1 LEU 318 HB2 -0.14 -0.11 -0.06 -0.04 1.64 1.28 4aahA1 LEU 318 HB3 -0.13 0.09 -0.01 -0.04 1.64 1.55 4aahA1 LEU 318 HG -0.09 0.19 -0.04 -0.04 1.64 1.67 4aahA1 LEU 318 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.61 4aahA1 LEU 318 HD23 -0.10 0.00 -0.26 -0.04 0.89 0.49 4aahA1 LEU 319 H -0.16 0.66 0.30 -0.55 8.37 8.63 4aahA1 LEU 319 HA -0.21 0.16 0.69 -0.75 4.35 4.23 4aahA1 LEU 319 HB2 -0.35 -0.04 -0.15 -0.04 1.64 1.06 4aahA1 LEU 319 HB3 -0.13 -0.05 -0.15 -0.04 1.64 1.27 4aahA1 LEU 319 HG -0.15 0.00 -0.11 -0.04 1.64 1.34 4aahA1 LEU 319 HD13 -0.14 -0.00 -0.19 -0.04 0.93 0.55 4aahA1 LEU 319 HD23 -0.04 0.04 -0.58 -0.04 0.89 0.27 4aahA1 SER 320 H -0.09 0.56 0.27 -0.55 8.46 8.65 4aahA1 SER 320 HA -0.03 0.49 0.91 -0.75 4.49 5.11 4aahA1 SER 320 HB2 -0.10 0.07 0.00 -0.04 3.95 3.87 4aahA1 SER 320 HB3 -0.08 -0.05 -0.05 -0.04 3.93 3.72 4aahA1 HIS 321 H 0.03 0.30 0.20 -0.55 8.41 8.39 4aahA1 HIS 321 HA -0.08 0.15 0.66 -0.75 4.63 4.60 4aahA1 HIS 321 HB2 -0.01 0.21 -0.29 -0.04 3.26 3.13 4aahA1 HIS 321 HB3 0.02 -0.10 -0.30 -0.04 3.20 2.78 4aahA1 HIS 321 HD2 0.04 -0.07 -0.23 -0.04 6.97 6.66 4aahA1 HIS 321 HE1 -0.01 -0.06 -0.37 -0.04 7.75 7.26 4aahA1 ILE 322 H -0.38 0.28 0.08 -0.55 8.25 7.68 4aahA1 ILE 322 HA -0.27 0.18 0.87 -0.75 4.18 4.20 4aahA1 ILE 322 HB -0.66 0.02 0.07 -0.04 1.89 1.28 4aahA1 ILE 322 HG12 -0.42 0.02 -0.12 -0.04 1.49 0.92 4aahA1 ILE 322 HG13 -0.29 -0.13 -0.36 -0.04 1.21 0.39 4aahA1 ILE 322 HG23 -0.18 0.02 -0.23 -0.04 0.93 0.50 4aahA1 ILE 322 HD13 -0.23 0.00 -0.14 -0.04 0.88 0.48 4aahA1 ASP 323 H -0.15 0.55 0.18 -0.55 8.40 8.43 4aahA1 ASP 323 HA -0.28 0.14 0.62 -0.75 4.63 4.36 4aahA1 ASP 323 HB2 0.15 0.13 -0.01 -0.04 2.71 2.94 4aahA1 ASP 323 HB3 0.13 -0.08 0.09 -0.04 2.70 2.79 4aahA1 ARG 324 H -0.00 0.22 0.12 -0.55 8.46 8.25 4aahA1 ARG 324 HA 0.01 0.19 0.58 -0.75 4.34 4.36 4aahA1 ARG 324 HB2 0.16 0.09 -0.01 -0.04 1.90 2.10 4aahA1 ARG 324 HB3 0.19 -0.02 -0.05 -0.04 1.80 1.89 4aahA1 ARG 324 HG2 0.22 -0.04 0.00 -0.04 1.67 1.80 4aahA1 ARG 324 HG3 0.14 0.39 0.27 -0.04 1.67 2.43 4aahA1 ARG 324 HD2 0.33 -0.12 0.09 -0.04 3.22 3.47 4aahA1 ARG 324 HD3 0.30 0.09 -0.00 -0.04 3.22 3.56 4aahA1 ASN 325 H -0.20 0.06 -0.28 -0.55 8.53 7.56 4aahA1 ASN 325 HA -2.02 0.13 0.34 -0.75 4.76 2.46 4aahA1 ASN 325 HB2 -0.40 0.05 0.04 -0.04 2.88 2.53 4aahA1 ASN 325 HB3 -0.12 0.00 0.02 -0.04 2.79 2.65 4aahA1 ASN 325 HD21 0.42 0.07 -0.12 -0.04 7.03 7.36 4aahA1 ASN 325 HD22 0.38 0.05 -0.13 -0.04 7.74 7.99 4aahA1 GLY 326 H -0.25 0.35 -0.50 -0.55 8.43 7.49 4aahA1 GLY 326 HA2 -0.10 0.03 0.24 -0.51 4.01 3.67 4aahA1 GLY 326 HA3 -0.37 0.18 0.81 -0.51 4.01 4.13 4aahA1 ILE 327 H -0.18 -0.01 -0.08 -0.55 8.25 7.44 4aahA1 ILE 327 HA -0.25 0.32 0.83 -0.75 4.18 4.31 4aahA1 ILE 327 HB -0.52 -0.06 -0.12 -0.04 1.89 1.15 4aahA1 ILE 327 HG12 -0.07 -0.11 -0.47 -0.04 1.49 0.80 4aahA1 ILE 327 HG13 0.06 0.05 -0.25 -0.04 1.21 1.02 4aahA1 ILE 327 HG23 -0.58 0.03 -0.44 -0.04 0.93 -0.11 4aahA1 ILE 327 HD13 -0.07 0.04 -0.37 -0.04 0.88 0.45 4aahA1 LEU 328 H -0.33 0.98 0.26 -0.55 8.37 8.74 4aahA1 LEU 328 HA -0.28 0.12 0.70 -0.75 4.35 4.14 4aahA1 LEU 328 HB2 -0.56 -0.02 -0.03 -0.04 1.64 0.99 4aahA1 LEU 328 HB3 -0.37 0.10 0.12 -0.04 1.64 1.44 4aahA1 LEU 328 HG -0.26 -0.06 -0.22 -0.04 1.64 1.05 4aahA1 LEU 328 HD13 -0.23 0.02 -0.17 -0.04 0.93 0.51 4aahA1 LEU 328 HD23 -0.69 0.01 -0.17 -0.04 0.89 0.01 4aahA1 TYR 329 H 0.04 0.73 0.30 -0.55 8.29 8.80 4aahA1 TYR 329 HA -0.09 0.32 1.02 -0.75 4.56 5.06 4aahA1 TYR 329 HB2 0.05 -0.01 0.04 -0.04 3.06 3.09 4aahA1 TYR 329 HB3 -0.06 0.01 -0.15 -0.04 2.98 2.74 4aahA1 TYR 329 HD2 0.01 0.07 -0.07 -0.04 7.15 7.12 4aahA1 TYR 329 HE2 0.08 -0.05 -0.10 -0.04 6.85 6.74 4aahA1 THR 330 H -0.03 0.66 0.32 -0.55 8.28 8.68 4aahA1 THR 330 HA -0.06 0.33 1.19 -0.75 4.39 5.10 4aahA1 THR 330 HB -0.08 -0.10 0.13 -0.04 4.32 4.23 4aahA1 THR 330 HG23 -0.10 -0.02 -0.11 -0.04 1.22 0.96 4aahA1 LEU 331 H -0.13 0.67 0.31 -0.55 8.37 8.67 4aahA1 LEU 331 HA -0.22 0.27 0.95 -0.75 4.35 4.60 4aahA1 LEU 331 HB2 -0.30 -0.06 -0.33 -0.04 1.64 0.91 4aahA1 LEU 331 HB3 -0.48 -0.01 -0.24 -0.04 1.64 0.86 4aahA1 LEU 331 HG -0.13 -0.00 -0.26 -0.04 1.64 1.20 4aahA1 LEU 331 HD13 -0.46 0.04 -0.23 -0.04 0.93 0.24 4aahA1 LEU 331 HD23 -0.19 -0.07 -0.49 -0.04 0.89 0.10 4aahA1 ASN 332 H -0.34 0.38 0.17 -0.55 8.53 8.20 4aahA1 ASN 332 HA -0.18 0.30 0.66 -0.75 4.76 4.79 4aahA1 ASN 332 HB2 -0.17 0.13 0.05 -0.04 2.88 2.85 4aahA1 ASN 332 HB3 -0.26 -0.21 0.23 -0.04 2.79 2.51 4aahA1 ASN 332 HD21 -0.09 0.01 0.04 -0.04 7.03 6.96 4aahA1 ASN 332 HD22 -0.11 0.08 0.01 -0.04 7.74 7.68 4aahA1 ARG 333 H -0.15 0.78 0.20 -0.55 8.46 8.74 4aahA1 ARG 333 HA 0.01 0.14 0.29 -0.75 4.34 4.02 4aahA1 ARG 333 HB2 -0.29 0.00 -0.07 -0.04 1.90 1.50 4aahA1 ARG 333 HB3 -0.27 0.05 -0.35 -0.04 1.80 1.20 4aahA1 ARG 333 HG2 -0.10 0.06 -0.24 -0.04 1.67 1.34 4aahA1 ARG 333 HG3 0.03 -0.06 -0.28 -0.04 1.67 1.32 4aahA1 ARG 333 HD2 -0.27 -0.03 -0.17 -0.04 3.22 2.72 4aahA1 ARG 333 HD3 -0.29 0.29 -0.19 -0.04 3.22 2.98 4aahA1 GLU 334 H -0.10 0.02 -0.40 -0.55 8.60 7.58 4aahA1 GLU 334 HA 0.14 0.13 0.51 -0.75 4.29 4.32 4aahA1 GLU 334 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 4aahA1 GLU 334 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.93 4aahA1 GLU 334 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 4aahA1 GLU 334 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 4aahA1 ASN 335 H -0.24 -0.02 -0.03 -0.55 8.53 7.69 4aahA1 ASN 335 HA -0.09 0.28 0.79 -0.75 4.76 4.98 4aahA1 ASN 335 HB2 -0.15 0.02 0.03 -0.04 2.88 2.74 4aahA1 ASN 335 HB3 -0.09 0.01 -0.07 -0.04 2.79 2.60 4aahA1 ASN 335 HD21 -0.13 0.02 -0.01 -0.04 7.03 6.87 4aahA1 ASN 335 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.61 4aahA1 GLY 336 H -0.94 0.27 -0.07 -0.55 8.43 7.14 4aahA1 GLY 336 HA2 -1.96 0.11 0.16 -0.51 4.01 1.82 4aahA1 GLY 336 HA3 -1.18 0.08 0.40 -0.51 4.01 2.80 4aahA1 ASN 337 H -0.40 -0.08 0.01 -0.55 8.53 7.51 4aahA1 ASN 337 HA -0.18 0.17 0.44 -0.75 4.76 4.44 4aahA1 ASN 337 HB2 -0.19 -0.12 0.01 -0.04 2.88 2.55 4aahA1 ASN 337 HB3 -0.14 0.15 -0.09 -0.04 2.79 2.67 4aahA1 ASN 337 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.87 4aahA1 ASN 337 HD22 -0.12 -0.02 -0.03 -0.04 7.74 7.53 4aahA1 LEU 338 H -0.09 0.18 0.20 -0.55 8.37 8.10 4aahA1 LEU 338 HA -0.22 0.07 0.43 -0.75 4.35 3.87 4aahA1 LEU 338 HB2 -0.07 0.03 0.17 -0.04 1.64 1.73 4aahA1 LEU 338 HB3 -0.06 0.02 0.11 -0.04 1.64 1.66 4aahA1 LEU 338 HG -0.07 -0.06 -0.13 -0.04 1.64 1.33 4aahA1 LEU 338 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 4aahA1 LEU 338 HD23 -0.60 0.01 -0.05 -0.04 0.89 0.21 4aahA1 ILE 339 H -0.13 0.80 0.57 -0.55 8.25 8.94 4aahA1 ILE 339 HA -0.08 0.14 0.93 -0.75 4.18 4.41 4aahA1 ILE 339 HB -0.10 0.03 -0.10 -0.04 1.89 1.68 4aahA1 ILE 339 HG12 -0.10 0.02 -0.31 -0.04 1.49 1.06 4aahA1 ILE 339 HG13 -0.14 0.12 -0.31 -0.04 1.21 0.84 4aahA1 ILE 339 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.70 4aahA1 ILE 339 HD13 -0.10 -0.03 -0.21 -0.04 0.88 0.49 4aahA1 VAL 340 H -0.08 0.60 0.43 -0.55 8.24 8.64 4aahA1 VAL 340 HA -0.07 0.13 0.76 -0.75 4.13 4.20 4aahA1 VAL 340 HB -0.09 -0.07 0.05 -0.04 2.12 1.98 4aahA1 VAL 340 HG13 -0.11 -0.00 -0.27 -0.04 0.97 0.55 4aahA1 VAL 340 HG23 -0.07 -0.03 -0.32 -0.04 0.95 0.49 4aahA1 ALA 341 H -0.10 0.17 -0.02 -0.55 8.40 7.89 4aahA1 ALA 341 HA -0.34 0.30 0.59 -0.75 4.34 4.15 4aahA1 ALA 341 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.24 4aahA1 GLU 342 H -0.24 0.46 0.18 -0.55 8.60 8.46 4aahA1 GLU 342 HA -0.11 0.17 1.01 -0.75 4.29 4.60 4aahA1 GLU 342 HB2 -0.14 -0.02 0.08 -0.04 2.09 1.97 4aahA1 GLU 342 HB3 -0.08 0.17 -0.01 -0.04 1.99 2.03 4aahA1 GLU 342 HG2 -0.09 -0.20 -0.16 -0.04 2.34 1.85 4aahA1 GLU 342 HG3 -0.05 0.15 -0.02 -0.04 2.34 2.38 4aahA1 LYS 343 H -0.07 0.13 0.17 -0.55 8.42 8.10 4aahA1 LYS 343 HA -0.11 0.24 0.58 -0.75 4.32 4.27 4aahA1 LYS 343 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 4aahA1 LYS 343 HB3 -0.02 0.08 -0.02 -0.04 1.79 1.79 4aahA1 LYS 343 HG2 -0.07 0.02 -0.04 -0.04 1.46 1.33 4aahA1 LYS 343 HG3 -0.05 -0.11 0.06 -0.04 1.46 1.33 4aahA1 LYS 343 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.61 4aahA1 LYS 343 HD3 -0.04 0.07 0.03 -0.04 1.68 1.70 4aahA1 LYS 343 HE2 -0.05 -0.11 -0.14 -0.04 2.99 2.65 4aahA1 LYS 343 HE3 -0.00 -0.04 -0.17 -0.04 2.99 2.73 4aahA1 VAL 344 H -0.05 0.78 0.36 -0.55 8.24 8.78 4aahA1 VAL 344 HA -0.01 0.09 0.46 -0.75 4.13 3.92 4aahA1 VAL 344 HB 0.07 -0.02 0.00 -0.04 2.12 2.13 4aahA1 VAL 344 HG13 -0.40 -0.01 -0.18 -0.04 0.97 0.34 4aahA1 VAL 344 HG23 0.12 0.09 -0.01 -0.04 0.95 1.11 4aahA1 ASP 345 H 0.13 0.22 -0.08 -0.55 8.40 8.12 4aahA1 ASP 345 HA 0.10 0.21 0.61 -0.75 4.63 4.80 4aahA1 ASP 345 HB2 0.03 0.12 -0.21 -0.04 2.71 2.60 4aahA1 ASP 345 HB3 0.33 -0.06 -0.01 -0.04 2.70 2.91 4aahA1 PRO 346 HA 0.04 0.15 0.37 -0.51 4.44 4.49 4aahA1 PRO 346 HB2 0.06 0.04 -0.01 -0.04 2.28 2.33 4aahA1 PRO 346 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 4aahA1 PRO 346 HG2 0.08 0.03 0.04 -0.04 2.03 2.14 4aahA1 PRO 346 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 4aahA1 PRO 346 HD2 0.11 0.07 0.17 -0.04 3.68 3.99 4aahA1 PRO 346 HD3 0.07 0.21 0.11 -0.04 3.65 4.01 4aahA1 ALA 347 H 0.23 -0.04 -0.63 -0.55 8.40 7.41 4aahA1 ALA 347 HA 0.07 0.11 0.34 -0.75 4.34 4.11 4aahA1 ALA 347 HB3 0.31 -0.03 -0.02 -0.04 1.41 1.63 4aahA1 VAL 348 H 0.06 0.40 -0.24 -0.55 8.24 7.92 4aahA1 VAL 348 HA -0.41 -0.04 0.22 -0.75 4.13 3.15 4aahA1 VAL 348 HB -0.14 0.02 0.12 -0.04 2.12 2.08 4aahA1 VAL 348 HG13 -0.41 0.01 -0.04 -0.04 0.97 0.49 4aahA1 VAL 348 HG23 -0.20 0.08 0.16 -0.04 0.95 0.96 4aahA1 ASN 349 H -0.44 0.47 0.41 -0.55 8.53 8.41 4aahA1 ASN 349 HA -0.26 0.25 0.87 -0.75 4.76 4.86 4aahA1 ASN 349 HB2 -0.81 -0.09 0.16 -0.04 2.88 2.11 4aahA1 ASN 349 HB3 -0.43 0.10 -0.11 -0.04 2.79 2.31 4aahA1 ASN 349 HD21 -0.55 0.54 0.25 -0.04 7.03 7.23 4aahA1 ASN 349 HD22 -0.60 -0.07 0.07 -0.04 7.74 7.09 4aahA1 VAL 350 H -0.60 0.24 0.26 -0.55 8.24 7.58 4aahA1 VAL 350 HA -0.20 0.14 0.62 -0.75 4.13 3.95 4aahA1 VAL 350 HB -1.53 -0.05 -0.01 -0.04 2.12 0.49 4aahA1 VAL 350 HG13 -1.16 0.06 0.01 -0.04 0.97 -0.16 4aahA1 VAL 350 HG23 -1.38 0.01 0.12 -0.04 0.95 -0.34 4aahA1 PHE 351 H -0.41 0.15 -0.18 -0.55 8.34 7.35 4aahA1 PHE 351 HA -0.01 0.13 0.76 -0.75 4.62 4.74 4aahA1 PHE 351 HB2 -0.11 -0.00 -0.28 -0.04 3.15 2.72 4aahA1 PHE 351 HB3 -0.04 -0.00 -0.21 -0.04 3.06 2.77 4aahA1 PHE 351 HD2 -0.07 0.04 -0.31 -0.04 7.28 6.89 4aahA1 PHE 351 HE2 0.04 -0.00 -0.12 -0.04 7.38 7.26 4aahA1 PHE 351 HZ 0.10 -0.02 -0.05 -0.04 7.32 7.31 4aahA1 LYS 352 H 0.15 0.94 0.26 -0.55 8.42 9.21 4aahA1 LYS 352 HA 0.05 0.08 0.43 -0.75 4.32 4.12 4aahA1 LYS 352 HB2 0.06 0.09 0.18 -0.04 1.87 2.17 4aahA1 LYS 352 HB3 0.04 -0.07 0.04 -0.04 1.79 1.76 4aahA1 LYS 352 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 4aahA1 LYS 352 HG3 0.09 0.02 -0.03 -0.04 1.46 1.49 4aahA1 LYS 352 HD2 0.07 0.16 -0.07 -0.04 1.69 1.81 4aahA1 LYS 352 HD3 0.05 -0.08 0.00 -0.04 1.68 1.61 4aahA1 LYS 352 HE2 0.10 -0.02 0.01 -0.04 2.99 3.04 4aahA1 LYS 352 HE3 0.06 0.02 0.06 -0.04 2.99 3.09 4aahA1 LYS 353 H 0.08 0.29 0.11 -0.55 8.42 8.34 4aahA1 LYS 353 HA 0.03 0.12 0.26 -0.75 4.32 3.97 4aahA1 LYS 353 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 4aahA1 LYS 353 HB3 0.00 0.24 0.18 -0.04 1.79 2.18 4aahA1 LYS 353 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 4aahA1 LYS 353 HG3 0.02 -0.14 -0.33 -0.04 1.46 0.97 4aahA1 LYS 353 HD2 -0.01 -0.07 -0.65 -0.04 1.69 0.93 4aahA1 LYS 353 HD3 -0.01 0.06 -0.19 -0.04 1.68 1.50 4aahA1 LYS 353 HE2 0.00 0.03 -0.10 -0.04 2.99 2.89 4aahA1 LYS 353 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 4aahA1 VAL 354 H -0.03 0.30 0.08 -0.55 8.24 8.05 4aahA1 VAL 354 HA -0.07 0.15 0.76 -0.75 4.13 4.22 4aahA1 VAL 354 HB -0.12 0.02 -0.16 -0.04 2.12 1.81 4aahA1 VAL 354 HG13 -0.06 0.04 -0.22 -0.04 0.97 0.68 4aahA1 VAL 354 HG23 0.07 0.02 -0.33 -0.04 0.95 0.66 4aahA1 ASP 355 H -0.02 0.64 0.12 -0.55 8.40 8.59 4aahA1 ASP 355 HA -0.00 0.07 0.67 -0.75 4.63 4.61 4aahA1 ASP 355 HB2 -0.00 0.11 0.10 -0.04 2.71 2.87 4aahA1 ASP 355 HB3 0.01 -0.04 0.20 -0.04 2.70 2.83 4aahA1 LEU 356 H -0.00 0.23 0.17 -0.55 8.37 8.22 4aahA1 LEU 356 HA 0.02 0.13 0.30 -0.75 4.35 4.05 4aahA1 LEU 356 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 4aahA1 LEU 356 HB3 -0.02 0.10 -0.01 -0.04 1.64 1.67 4aahA1 LEU 356 HG -0.02 0.07 0.02 -0.04 1.64 1.66 4aahA1 LEU 356 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 4aahA1 LEU 356 HD23 -0.04 -0.01 -0.30 -0.04 0.89 0.50 4aahA1 LYS 357 H 0.01 -0.03 -0.23 -0.55 8.42 7.61 4aahA1 LYS 357 HA -0.02 0.18 0.56 -0.75 4.32 4.29 4aahA1 LYS 357 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 4aahA1 LYS 357 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 4aahA1 LYS 357 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.43 4aahA1 LYS 357 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.37 4aahA1 LYS 357 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 4aahA1 LYS 357 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 4aahA1 LYS 357 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 4aahA1 LYS 357 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 4aahA1 THR 358 H 0.03 -0.01 -0.09 -0.55 8.28 7.66 4aahA1 THR 358 HA 0.11 0.17 0.58 -0.75 4.39 4.50 4aahA1 THR 358 HB 0.05 0.05 0.10 -0.04 4.32 4.48 4aahA1 THR 358 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 4aahA1 GLY 359 H 0.12 0.22 -0.35 -0.55 8.43 7.87 4aahA1 GLY 359 HA2 0.16 0.00 0.16 -0.51 4.01 3.82 4aahA1 GLY 359 HA3 0.32 0.05 0.29 -0.51 4.01 4.16 4aahA1 THR 360 H 0.06 0.02 -0.14 -0.55 8.28 7.67 4aahA1 THR 360 HA -0.06 0.33 0.88 -0.75 4.39 4.79 4aahA1 THR 360 HB 0.02 -0.05 -0.27 -0.04 4.32 3.98 4aahA1 THR 360 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.92 4aahA1 PRO 361 HA -0.31 0.02 0.55 -0.51 4.44 4.20 4aahA1 PRO 361 HB2 -1.27 -0.02 -0.07 -0.04 2.28 0.87 4aahA1 PRO 361 HB3 -1.58 -0.00 0.01 -0.04 2.02 0.40 4aahA1 PRO 361 HG2 -0.36 0.02 0.13 -0.04 2.03 1.77 4aahA1 PRO 361 HG3 -0.43 0.36 0.19 -0.04 2.03 2.12 4aahA1 PRO 361 HD2 -0.17 0.08 0.22 -0.04 3.68 3.77 4aahA1 PRO 361 HD3 -0.16 0.30 0.25 -0.04 3.65 3.99 4aahA1 VAL 362 H -0.09 0.82 0.41 -0.55 8.24 8.83 4aahA1 VAL 362 HA -0.00 0.09 0.67 -0.75 4.13 4.13 4aahA1 VAL 362 HB 0.03 -0.13 0.29 -0.04 2.12 2.27 4aahA1 VAL 362 HG13 0.03 0.02 -0.00 -0.04 0.97 0.97 4aahA1 VAL 362 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 4aahA1 ARG 363 H 0.06 0.30 0.12 -0.55 8.46 8.38 4aahA1 ARG 363 HA 0.39 0.13 0.44 -0.75 4.34 4.54 4aahA1 ARG 363 HB2 0.14 -0.07 -0.03 -0.04 1.90 1.90 4aahA1 ARG 363 HB3 0.31 0.07 -0.00 -0.04 1.80 2.13 4aahA1 ARG 363 HG2 0.23 0.03 -0.02 -0.04 1.67 1.86 4aahA1 ARG 363 HG3 0.07 0.08 0.12 -0.04 1.67 1.90 4aahA1 ARG 363 HD2 0.07 0.02 0.00 -0.04 3.22 3.27 4aahA1 ARG 363 HD3 0.10 -0.08 -0.02 -0.04 3.22 3.18 4aahA1 ASP 364 H 0.25 0.71 0.29 -0.55 8.40 9.11 4aahA1 ASP 364 HA 0.12 0.10 0.79 -0.75 4.63 4.89 4aahA1 ASP 364 HB2 0.16 -0.04 -0.13 -0.04 2.71 2.66 4aahA1 ASP 364 HB3 0.26 0.25 0.02 -0.04 2.70 3.18 4aahA1 PRO 365 HA 0.05 0.10 0.38 -0.51 4.44 4.45 4aahA1 PRO 365 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.20 4aahA1 PRO 365 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 4aahA1 PRO 365 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 4aahA1 PRO 365 HG3 0.04 0.06 -0.03 -0.04 2.03 2.06 4aahA1 PRO 365 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 4aahA1 PRO 365 HD3 0.07 0.34 0.25 -0.04 3.65 4.26 4aahA1 GLU 366 H -0.08 0.09 -0.25 -0.55 8.60 7.82 4aahA1 GLU 366 HA -0.24 0.08 0.47 -0.75 4.29 3.84 4aahA1 GLU 366 HB2 -0.25 -0.04 0.09 -0.04 2.09 1.85 4aahA1 GLU 366 HB3 -0.38 -0.01 0.07 -0.04 1.99 1.63 4aahA1 GLU 366 HG2 -2.47 0.10 -0.19 -0.04 2.34 -0.25 4aahA1 GLU 366 HG3 -0.59 -0.01 0.06 -0.04 2.34 1.77 4aahA1 PHE 367 H -0.01 0.27 -0.39 -0.55 8.34 7.66 4aahA1 PHE 367 HA 0.11 0.16 0.75 -0.75 4.62 4.89 4aahA1 PHE 367 HB2 -0.01 0.15 0.13 -0.04 3.15 3.38 4aahA1 PHE 367 HB3 -0.02 -0.13 0.09 -0.04 3.06 2.96 4aahA1 PHE 367 HD2 0.03 0.03 -0.08 -0.04 7.28 7.23 4aahA1 PHE 367 HE2 0.04 -0.00 -0.00 -0.04 7.38 7.37 4aahA1 PHE 367 HZ 0.03 -0.07 -0.01 -0.04 7.32 7.23 4aahA1 ALA 368 H 0.09 0.30 -0.31 -0.55 8.40 7.93 4aahA1 ALA 368 HA 0.35 0.11 0.70 -0.75 4.34 4.75 4aahA1 ALA 368 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 4aahA1 THR 369 H -0.33 0.20 0.20 -0.55 8.28 7.81 4aahA1 THR 369 HA 0.01 0.20 0.96 -0.75 4.39 4.81 4aahA1 THR 369 HB -0.45 -0.05 0.07 -0.04 4.32 3.84 4aahA1 THR 369 HG23 -0.94 -0.00 -0.16 -0.04 1.22 0.08 4aahA1 ARG 370 H 0.14 0.43 0.28 -0.55 8.46 8.75 4aahA1 ARG 370 HA 0.02 -0.01 0.61 -0.75 4.34 4.20 4aahA1 ARG 370 HB2 0.04 0.03 -0.01 -0.04 1.90 1.93 4aahA1 ARG 370 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.76 4aahA1 ARG 370 HG2 0.13 -0.07 -0.13 -0.04 1.67 1.56 4aahA1 ARG 370 HG3 0.10 0.09 -0.13 -0.04 1.67 1.68 4aahA1 ARG 370 HD2 -0.05 -0.03 -0.11 -0.04 3.22 2.99 4aahA1 ARG 370 HD3 -0.06 0.01 -0.25 -0.04 3.22 2.88 4aahA1 MET 371 H 0.07 0.07 0.14 -0.55 8.47 8.19 4aahA1 MET 371 HA 0.12 0.09 0.40 -0.75 4.52 4.37 4aahA1 MET 371 HB2 0.06 0.02 0.10 -0.04 2.15 2.30 4aahA1 MET 371 HB3 0.08 0.01 0.04 -0.04 2.03 2.12 4aahA1 MET 371 HG2 0.07 -0.09 -0.01 -0.04 2.63 2.56 4aahA1 MET 371 HG3 0.06 0.05 -0.03 -0.04 2.56 2.60 4aahA1 MET 371 HE3 0.09 -0.02 0.02 -0.04 2.10 2.15 4aahA1 ASP 372 H 0.10 0.13 0.17 -0.55 8.40 8.25 4aahA1 ASP 372 HA 0.09 -0.01 0.36 -0.75 4.63 4.31 4aahA1 ASP 372 HB2 0.08 0.14 -0.09 -0.04 2.71 2.80 4aahA1 ASP 372 HB3 0.07 -0.02 0.18 -0.04 2.70 2.88 4aahA1 HIS 373 H 0.17 0.27 -0.41 -0.55 8.41 7.88 4aahA1 HIS 373 HA 0.06 0.08 0.80 -0.75 4.63 4.81 4aahA1 HIS 373 HB2 0.04 0.01 -0.08 -0.04 3.26 3.19 4aahA1 HIS 373 HB3 0.05 0.07 -0.03 -0.04 3.20 3.25 4aahA1 HIS 373 HD2 0.05 -0.05 -0.13 -0.04 6.97 6.79 4aahA1 HIS 373 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 4aahA1 LYS 374 H -0.30 0.13 0.11 -0.55 8.42 7.81 4aahA1 LYS 374 HA -0.04 0.26 0.93 -0.75 4.32 4.71 4aahA1 LYS 374 HB2 -0.01 -0.06 -0.00 -0.04 1.87 1.76 4aahA1 LYS 374 HB3 -0.08 -0.05 0.13 -0.04 1.79 1.76 4aahA1 LYS 374 HG2 0.02 0.10 -0.41 -0.04 1.46 1.13 4aahA1 LYS 374 HG3 0.08 -0.02 -0.18 -0.04 1.46 1.29 4aahA1 LYS 374 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.58 4aahA1 LYS 374 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.58 4aahA1 LYS 374 HE2 0.10 0.02 -0.06 -0.04 2.99 3.01 4aahA1 LYS 374 HE3 0.08 -0.02 -0.09 -0.04 2.99 2.92 4aahA1 GLY 375 H 0.06 0.77 0.48 -0.55 8.43 9.18 4aahA1 GLY 375 HA2 0.14 0.11 0.64 -0.51 4.01 4.39 4aahA1 GLY 375 HA3 0.19 0.13 0.40 -0.51 4.01 4.21 4aahA1 THR 376 H 0.17 0.33 0.27 -0.55 8.28 8.51 4aahA1 THR 376 HA 0.22 0.08 1.02 -0.75 4.39 4.96 4aahA1 THR 376 HB 0.14 -0.04 0.04 -0.04 4.32 4.42 4aahA1 THR 376 HG23 0.08 0.03 -0.19 -0.04 1.22 1.10 4aahA1 ASN 377 H 0.34 0.14 0.15 -0.55 8.53 8.60 4aahA1 ASN 377 HA 0.30 -0.01 0.27 -0.75 4.76 4.57 4aahA1 ASN 377 HB2 0.31 0.17 0.07 -0.04 2.88 3.39 4aahA1 ASN 377 HB3 0.18 -0.01 0.16 -0.04 2.79 3.08 4aahA1 ASN 377 HD21 0.10 -0.02 -0.09 -0.04 7.03 6.98 4aahA1 ASN 377 HD22 0.18 0.07 -0.38 -0.04 7.74 7.56 4aahA1 ILE 378 H 0.21 0.44 -0.08 -0.55 8.25 8.27 4aahA1 ILE 378 HA 0.06 0.13 0.56 -0.75 4.18 4.18 4aahA1 ILE 378 HB 0.17 -0.11 -0.08 -0.04 1.89 1.84 4aahA1 ILE 378 HG12 0.38 0.09 -0.14 -0.04 1.49 1.78 4aahA1 ILE 378 HG13 0.29 -0.13 -0.36 -0.04 1.21 0.97 4aahA1 ILE 378 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 4aahA1 ILE 378 HD13 0.25 -0.00 -0.21 -0.04 0.88 0.88 4aahA1 CYS 379 H -0.31 0.24 0.18 -0.55 8.50 8.07 4aahA1 CYS 379 HA -0.22 0.03 0.80 -0.75 4.58 4.43 4aahA1 CYS 379 HB2 -0.28 0.19 0.10 -0.04 2.97 2.94 4aahA1 CYS 379 HB3 -0.27 -0.08 -0.13 -0.04 2.97 2.44 4aahA1 PRO 380 HA -0.55 0.05 0.38 -0.51 4.44 3.81 4aahA1 PRO 380 HB2 -0.36 0.20 -0.04 -0.04 2.28 2.03 4aahA1 PRO 380 HB3 -0.76 -0.05 -0.02 -0.04 2.02 1.14 4aahA1 PRO 380 HG2 -0.89 0.08 -0.20 -0.04 2.03 0.98 4aahA1 PRO 380 HG3 -1.42 -0.08 -0.01 -0.04 2.03 0.48 4aahA1 PRO 380 HD2 -0.83 0.02 0.22 -0.04 3.68 3.06 4aahA1 PRO 380 HD3 -0.81 0.13 0.63 -0.04 3.65 3.55 4aahA1 SER 381 H 0.05 0.54 0.27 -0.55 8.46 8.77 4aahA1 SER 381 HA 0.11 0.14 0.39 -0.75 4.49 4.37 4aahA1 SER 381 HB2 0.03 0.02 -0.18 -0.04 3.95 3.77 4aahA1 SER 381 HB3 0.00 0.08 -0.55 -0.04 3.93 3.42 4aahA1 ALA 382 H 0.25 0.13 0.07 -0.55 8.40 8.31 4aahA1 ALA 382 HA 0.34 0.31 0.35 -0.75 4.34 4.59 4aahA1 ALA 382 HB3 0.36 -0.01 0.07 -0.04 1.41 1.79 4aahA1 MET 383 H 0.07 0.01 -0.38 -0.55 8.47 7.62 4aahA1 MET 383 HA 0.26 0.03 0.48 -0.75 4.52 4.54 4aahA1 MET 383 HB2 0.03 -0.00 -0.04 -0.04 2.15 2.10 4aahA1 MET 383 HB3 0.29 -0.01 0.01 -0.04 2.03 2.28 4aahA1 MET 383 HG2 -1.83 -0.01 -0.03 -0.04 2.63 0.72 4aahA1 MET 383 HG3 -1.05 -0.01 -0.08 -0.04 2.56 1.37 4aahA1 MET 383 HE3 -0.36 -0.02 -0.06 -0.04 2.10 1.62 4aahA1 GLY 384 H 0.23 0.27 -0.59 -0.55 8.43 7.79 4aahA1 GLY 384 HA2 0.06 0.25 0.29 -0.51 4.01 4.09 4aahA1 GLY 384 HA3 0.15 0.06 0.44 -0.51 4.01 4.15 4aahA1 PHE 385 H 0.04 0.47 0.22 -0.55 8.34 8.52 4aahA1 PHE 385 HA 0.03 0.21 0.71 -0.75 4.62 4.82 4aahA1 PHE 385 HB2 -0.11 0.02 0.09 -0.04 3.15 3.11 4aahA1 PHE 385 HB3 -0.02 -0.04 0.16 -0.04 3.06 3.12 4aahA1 PHE 385 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.06 4aahA1 PHE 385 HE2 -0.07 -0.03 -0.07 -0.04 7.38 7.16 4aahA1 PHE 385 HZ -0.20 -0.01 -0.16 -0.04 7.32 6.90 4aahA1 HIS 386 H 0.15 0.23 -0.19 -0.55 8.41 8.06 4aahA1 HIS 386 HA -0.02 0.10 0.51 -0.75 4.63 4.47 4aahA1 HIS 386 HB2 -0.03 0.03 -0.17 -0.04 3.26 3.05 4aahA1 HIS 386 HB3 -0.07 0.02 -0.25 -0.04 3.20 2.86 4aahA1 HIS 386 HD2 -0.03 -0.10 -0.07 -0.04 6.97 6.72 4aahA1 HIS 386 HE1 -0.03 0.28 0.11 -0.04 7.75 8.07 4aahA1 ASN 387 H -0.42 0.16 0.05 -0.55 8.53 7.78 4aahA1 ASN 387 HA 0.04 0.18 0.75 -0.75 4.76 4.97 4aahA1 ASN 387 HB2 -0.40 0.24 -0.01 -0.04 2.88 2.66 4aahA1 ASN 387 HB3 -1.35 -0.03 0.20 -0.04 2.79 1.56 4aahA1 ASN 387 HD21 0.81 -0.11 0.09 -0.04 7.03 7.78 4aahA1 ASN 387 HD22 0.44 0.46 0.12 -0.04 7.74 8.72 4aahA1 GLN 388 H -0.23 0.10 0.17 -0.55 8.47 7.97 4aahA1 GLN 388 HA 0.25 0.04 0.38 -0.75 4.36 4.27 4aahA1 GLN 388 HB2 0.46 -0.04 0.12 -0.04 2.15 2.65 4aahA1 GLN 388 HB3 0.06 -0.06 0.20 -0.04 2.02 2.19 4aahA1 GLN 388 HG2 0.45 0.03 0.08 -0.04 2.40 2.92 4aahA1 GLN 388 HG3 0.50 -0.09 0.04 -0.04 2.39 2.80 4aahA1 GLN 388 HE21 0.40 0.26 0.00 -0.04 6.97 7.59 4aahA1 GLN 388 HE22 -0.08 0.04 -0.07 -0.04 7.69 7.54 4aahA1 GLY 389 H -0.25 -0.04 -0.38 -0.55 8.43 7.21 4aahA1 GLY 389 HA2 0.08 0.14 0.31 -0.51 4.01 4.04 4aahA1 GLY 389 HA3 -0.09 -0.05 -0.12 -0.51 4.01 3.24 4aahA1 VAL 390 H -0.12 0.47 0.28 -0.55 8.24 8.32 4aahA1 VAL 390 HA -0.20 0.03 0.98 -0.75 4.13 4.19 4aahA1 VAL 390 HB -0.62 -0.02 0.19 -0.04 2.12 1.63 4aahA1 VAL 390 HG13 -1.30 0.01 0.09 -0.04 0.97 -0.28 4aahA1 VAL 390 HG23 -0.68 0.04 0.09 -0.04 0.95 0.36 4aahA1 ASP 391 H 0.01 0.12 0.24 -0.55 8.40 8.23 4aahA1 ASP 391 HA 0.12 -0.05 0.82 -0.75 4.63 4.77 4aahA1 ASP 391 HB2 0.10 -0.01 0.06 -0.04 2.71 2.81 4aahA1 ASP 391 HB3 0.14 0.10 0.08 -0.04 2.70 2.98 4aahA1 SER 392 H 0.27 0.16 0.21 -0.55 8.46 8.55 4aahA1 SER 392 HA 0.35 0.47 0.95 -0.75 4.49 5.51 4aahA1 SER 392 HB2 0.49 -0.14 -0.01 -0.04 3.95 4.26 4aahA1 SER 392 HB3 0.49 0.25 0.00 -0.04 3.93 4.63 4aahA1 TYR 393 H 0.37 0.46 0.17 -0.55 8.29 8.74 4aahA1 TYR 393 HA -0.01 0.28 1.11 -0.75 4.56 5.19 4aahA1 TYR 393 HB2 0.06 0.04 -0.27 -0.04 3.06 2.84 4aahA1 TYR 393 HB3 0.11 -0.02 0.03 -0.04 2.98 3.06 4aahA1 TYR 393 HD2 0.01 0.00 -0.30 -0.04 7.15 6.81 4aahA1 TYR 393 HE2 -0.00 -0.03 -0.23 -0.04 6.85 6.55 4aahA1 ASP 394 H -0.53 0.84 0.26 -0.55 8.40 8.42 4aahA1 ASP 394 HA -0.46 0.16 0.70 -0.75 4.63 4.27 4aahA1 ASP 394 HB2 -1.01 0.07 -0.01 -0.04 2.71 1.72 4aahA1 ASP 394 HB3 -0.40 0.01 0.17 -0.04 2.70 2.44 4aahA1 PRO 395 HA -0.25 0.12 0.43 -0.51 4.44 4.23 4aahA1 PRO 395 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 4aahA1 PRO 395 HB3 0.22 0.06 0.06 -0.04 2.02 2.31 4aahA1 PRO 395 HG2 0.09 0.00 0.05 -0.04 2.03 2.12 4aahA1 PRO 395 HG3 0.14 0.07 0.05 -0.04 2.03 2.25 4aahA1 PRO 395 HD2 0.06 0.01 0.25 -0.04 3.68 3.96 4aahA1 PRO 395 HD3 0.05 0.56 0.29 -0.04 3.65 4.51 4aahA1 GLU 396 H -0.09 0.04 -0.23 -0.55 8.60 7.78 4aahA1 GLU 396 HA 0.01 0.19 0.54 -0.75 4.29 4.28 4aahA1 GLU 396 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 4aahA1 GLU 396 HB3 0.02 0.06 -0.16 -0.04 1.99 1.86 4aahA1 GLU 396 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 4aahA1 GLU 396 HG3 0.06 -0.03 0.00 -0.04 2.34 2.33 4aahA1 SER 397 H -0.11 0.02 -0.09 -0.55 8.46 7.73 4aahA1 SER 397 HA -0.02 0.20 0.65 -0.75 4.49 4.56 4aahA1 SER 397 HB2 -0.01 0.06 0.04 -0.04 3.95 4.01 4aahA1 SER 397 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 4aahA1 ARG 398 H -0.20 0.02 -0.53 -0.55 8.46 7.20 4aahA1 ARG 398 HA -0.20 0.05 0.25 -0.75 4.34 3.69 4aahA1 ARG 398 HB2 -0.00 0.08 -0.58 -0.04 1.90 1.36 4aahA1 ARG 398 HB3 0.04 -0.10 0.24 -0.04 1.80 1.94 4aahA1 ARG 398 HG2 0.13 -0.10 -0.01 -0.04 1.67 1.66 4aahA1 ARG 398 HG3 0.17 0.06 -0.02 -0.04 1.67 1.84 4aahA1 ARG 398 HD2 0.07 -0.01 0.02 -0.04 3.22 3.26 4aahA1 ARG 398 HD3 0.04 0.12 -0.10 -0.04 3.22 3.24 4aahA1 THR 399 H -0.50 0.26 0.09 -0.55 8.28 7.59 4aahA1 THR 399 HA -0.22 0.41 0.96 -0.75 4.39 4.79 4aahA1 THR 399 HB -0.66 -0.13 -0.10 -0.04 4.32 3.39 4aahA1 THR 399 HG23 -0.51 0.03 -0.13 -0.04 1.22 0.58 4aahA1 LEU 400 H -0.24 0.55 0.30 -0.55 8.37 8.43 4aahA1 LEU 400 HA -0.05 0.38 1.00 -0.75 4.35 4.92 4aahA1 LEU 400 HB2 0.09 -0.04 -0.10 -0.04 1.64 1.55 4aahA1 LEU 400 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 4aahA1 LEU 400 HG 0.07 0.10 -0.18 -0.04 1.64 1.59 4aahA1 LEU 400 HD13 0.08 0.01 -0.23 -0.04 0.93 0.74 4aahA1 LEU 400 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.62 4aahA1 TYR 401 H 0.09 0.57 0.15 -0.55 8.29 8.56 4aahA1 TYR 401 HA -0.18 0.15 0.71 -0.75 4.56 4.48 4aahA1 TYR 401 HB2 0.11 -0.03 0.03 -0.04 3.06 3.14 4aahA1 TYR 401 HB3 0.02 0.02 -0.08 -0.04 2.98 2.90 4aahA1 TYR 401 HD2 -0.09 0.04 -0.22 -0.04 7.15 6.84 4aahA1 TYR 401 HE2 -0.17 0.06 -0.14 -0.04 6.85 6.55 4aahA1 ALA 402 H -0.02 0.68 0.22 -0.55 8.40 8.74 4aahA1 ALA 402 HA 0.14 0.14 0.95 -0.75 4.34 4.81 4aahA1 ALA 402 HB3 0.20 0.03 -0.07 -0.04 1.41 1.52 4aahA1 GLY 403 H 0.05 0.20 0.11 -0.55 8.43 8.24 4aahA1 GLY 403 HA2 -0.08 0.14 0.84 -0.51 4.01 4.40 4aahA1 GLY 403 HA3 -0.06 0.03 0.32 -0.51 4.01 3.79 4aahA1 LEU 404 H -0.08 0.72 0.43 -0.55 8.37 8.89 4aahA1 LEU 404 HA -0.04 0.25 0.90 -0.75 4.35 4.71 4aahA1 LEU 404 HB2 -0.15 -0.10 -0.01 -0.04 1.64 1.35 4aahA1 LEU 404 HB3 -0.09 0.14 0.03 -0.04 1.64 1.69 4aahA1 LEU 404 HG 0.05 -0.10 -0.42 -0.04 1.64 1.13 4aahA1 LEU 404 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.79 4aahA1 LEU 404 HD23 0.18 0.02 -0.08 -0.04 0.89 0.96 4aahA1 ASN 405 H 0.04 0.41 0.03 -0.55 8.53 8.46 4aahA1 ASN 405 HA 0.15 0.19 0.86 -0.75 4.76 5.20 4aahA1 ASN 405 HB2 0.24 0.29 0.00 -0.04 2.88 3.37 4aahA1 ASN 405 HB3 0.32 -0.06 0.03 -0.04 2.79 3.04 4aahA1 ASN 405 HD21 -0.02 -0.11 -0.25 -0.04 7.03 6.61 4aahA1 ASN 405 HD22 0.30 0.41 -0.32 -0.04 7.74 8.09 4aahA1 HIS 406 H 0.14 0.56 -0.09 -0.55 8.41 8.47 4aahA1 HIS 406 HA -0.62 0.18 0.75 -0.75 4.63 4.18 4aahA1 HIS 406 HB2 0.01 -0.01 -0.34 -0.04 3.26 2.89 4aahA1 HIS 406 HB3 0.15 0.12 0.16 -0.04 3.20 3.58 4aahA1 HIS 406 HD2 0.15 0.21 -0.21 -0.04 6.97 7.07 4aahA1 HIS 406 HE1 0.07 -0.02 -0.07 -0.04 7.75 7.69 4aahA1 ILE 407 H 0.17 0.32 -0.06 -0.55 8.25 8.12 4aahA1 ILE 407 HA -0.01 0.21 0.95 -0.75 4.18 4.57 4aahA1 ILE 407 HB 0.17 0.01 -0.02 -0.04 1.89 2.00 4aahA1 ILE 407 HG12 0.00 0.08 -0.08 -0.04 1.49 1.45 4aahA1 ILE 407 HG13 0.11 -0.11 -0.62 -0.04 1.21 0.55 4aahA1 ILE 407 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 4aahA1 ILE 407 HD13 0.33 -0.01 -0.06 -0.04 0.88 1.10 4aahA1 CYS 408 H -0.17 0.70 0.22 -0.55 8.50 8.70 4aahA1 CYS 408 HA -0.09 0.11 0.78 -0.75 4.58 4.63 4aahA1 CYS 408 HB2 -0.14 0.06 -0.14 -0.04 2.97 2.70 4aahA1 CYS 408 HB3 -0.09 0.15 -0.14 -0.04 2.97 2.85 4aahA1 MET 409 H -0.11 0.69 0.24 -0.55 8.47 8.74 4aahA1 MET 409 HA -0.40 0.20 0.92 -0.75 4.52 4.49 4aahA1 MET 409 HB2 0.16 0.10 0.22 -0.04 2.15 2.59 4aahA1 MET 409 HB3 0.06 -0.18 -0.09 -0.04 2.03 1.78 4aahA1 MET 409 HG2 0.15 0.15 -0.05 -0.04 2.63 2.83 4aahA1 MET 409 HG3 0.31 0.01 -0.49 -0.04 2.56 2.35 4aahA1 MET 409 HE3 0.23 0.11 -0.08 -0.04 2.10 2.32 4aahA1 ASP 410 H 0.21 0.55 0.46 -0.55 8.40 9.07 4aahA1 ASP 410 HA 0.27 0.17 0.92 -0.75 4.63 5.24 4aahA1 ASP 410 HB2 0.23 -0.09 0.19 -0.04 2.71 3.00 4aahA1 ASP 410 HB3 0.18 0.09 0.13 -0.04 2.70 3.06 4aahA1 TRP 411 H 0.32 0.88 0.34 -0.55 7.97 8.96 4aahA1 TRP 411 HA 0.13 0.19 0.93 -0.75 4.62 5.12 4aahA1 TRP 411 HB2 0.13 -0.01 -0.32 -0.04 3.23 3.00 4aahA1 TRP 411 HB3 0.12 0.03 0.03 -0.04 3.23 3.37 4aahA1 TRP 411 HD1 0.06 0.00 -0.69 -0.04 7.22 6.55 4aahA1 TRP 411 HE1 0.02 -0.07 -0.15 -0.04 10.20 9.96 4aahA1 TRP 411 HE3 0.11 -0.04 -0.09 -0.04 7.59 7.52 4aahA1 TRP 411 HZ2 0.04 0.16 -0.21 -0.04 7.44 7.39 4aahA1 TRP 411 HZ3 -0.22 0.09 -0.15 -0.04 7.13 6.81 4aahA1 TRP 411 HH2 -0.59 -0.09 -0.31 -0.04 7.19 6.15 4aahA1 GLU 412 H -0.06 0.43 0.28 -0.55 8.60 8.71 4aahA1 GLU 412 HA 0.30 0.37 1.09 -0.75 4.29 5.29 4aahA1 GLU 412 HB2 0.09 -0.05 -0.07 -0.04 2.09 2.02 4aahA1 GLU 412 HB3 0.09 -0.06 0.10 -0.04 1.99 2.08 4aahA1 GLU 412 HG2 0.14 0.08 -0.26 -0.04 2.34 2.25 4aahA1 GLU 412 HG3 0.14 0.13 -0.02 -0.04 2.34 2.54 4aahA1 PRO 413 HA 0.02 0.13 0.73 -0.51 4.44 4.81 4aahA1 PRO 413 HB2 0.12 -0.01 0.03 -0.04 2.28 2.37 4aahA1 PRO 413 HB3 0.38 0.07 0.06 -0.04 2.02 2.48 4aahA1 PRO 413 HG2 0.17 -0.12 -0.36 -0.04 2.03 1.68 4aahA1 PRO 413 HG3 0.26 0.01 -0.15 -0.04 2.03 2.12 4aahA1 PRO 413 HD2 0.22 0.13 0.24 -0.04 3.68 4.22 4aahA1 PRO 413 HD3 0.45 0.22 0.22 -0.04 3.65 4.50 4aahA1 PHE 414 H -0.26 0.74 0.25 -0.55 8.34 8.52 4aahA1 PHE 414 HA 0.04 0.02 0.64 -0.75 4.62 4.57 4aahA1 PHE 414 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 4aahA1 PHE 414 HB3 0.02 0.09 -0.18 -0.04 3.06 2.94 4aahA1 PHE 414 HD2 -0.01 0.23 -0.32 -0.04 7.28 7.14 4aahA1 PHE 414 HE2 -0.05 0.06 -0.20 -0.04 7.38 7.15 4aahA1 PHE 414 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 4aahA1 MET 415 H 0.23 0.09 0.16 -0.55 8.47 8.40 4aahA1 MET 415 HA 0.05 0.15 0.59 -0.75 4.52 4.55 4aahA1 MET 415 HB2 0.12 -0.02 0.06 -0.04 2.15 2.27 4aahA1 MET 415 HB3 0.10 0.04 0.05 -0.04 2.03 2.17 4aahA1 MET 415 HG2 0.10 -0.10 0.00 -0.04 2.63 2.58 4aahA1 MET 415 HG3 0.08 0.01 0.02 -0.04 2.56 2.63 4aahA1 MET 415 HE3 0.08 0.01 0.01 -0.04 2.10 2.15 4aahA1 LEU 416 H 0.11 0.32 0.23 -0.55 8.37 8.48 4aahA1 LEU 416 HA 0.16 0.04 0.50 -0.75 4.35 4.30 4aahA1 LEU 416 HB2 0.19 0.10 0.08 -0.04 1.64 1.97 4aahA1 LEU 416 HB3 0.28 0.09 -0.00 -0.04 1.64 1.97 4aahA1 LEU 416 HG -0.12 0.00 -0.26 -0.04 1.64 1.22 4aahA1 LEU 416 HD13 0.14 0.05 -0.16 -0.04 0.93 0.91 4aahA1 LEU 416 HD23 0.13 -0.03 -0.06 -0.04 0.89 0.89 4aahA1 PRO 417 HA 0.16 0.12 0.52 -0.51 4.44 4.72 4aahA1 PRO 417 HB2 0.02 0.06 -0.07 -0.04 2.28 2.25 4aahA1 PRO 417 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 4aahA1 PRO 417 HG2 0.04 0.05 -0.07 -0.04 2.03 2.01 4aahA1 PRO 417 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 4aahA1 PRO 417 HD2 0.12 0.12 0.19 -0.04 3.68 4.07 4aahA1 PRO 417 HD3 0.10 0.11 0.16 -0.04 3.65 3.97 4aahA1 TYR 418 H 0.06 0.17 0.16 -0.55 8.29 8.12 4aahA1 TYR 418 HA -0.44 0.20 0.81 -0.75 4.56 4.37 4aahA1 TYR 418 HB2 -1.12 0.10 -0.06 -0.04 3.06 1.94 4aahA1 TYR 418 HB3 -0.30 -0.06 0.12 -0.04 2.98 2.70 4aahA1 TYR 418 HD2 -0.86 -0.01 -0.11 -0.04 7.15 6.13 4aahA1 TYR 418 HE2 -0.22 0.11 -0.04 -0.04 6.85 6.66 4aahA1 ARG 419 H -0.63 0.32 0.01 -0.55 8.46 7.60 4aahA1 ARG 419 HA -0.45 0.13 0.85 -0.75 4.34 4.12 4aahA1 ARG 419 HB2 -0.23 -0.01 0.01 -0.04 1.90 1.62 4aahA1 ARG 419 HB3 -0.21 0.04 -0.05 -0.04 1.80 1.55 4aahA1 ARG 419 HG2 -0.15 0.05 -0.39 -0.04 1.67 1.13 4aahA1 ARG 419 HG3 -0.12 0.01 -0.17 -0.04 1.67 1.35 4aahA1 ARG 419 HD2 -0.08 -0.00 -0.06 -0.04 3.22 3.03 4aahA1 ARG 419 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.06 4aahA1 ALA 420 H -0.51 0.13 0.05 -0.55 8.40 7.52 4aahA1 ALA 420 HA -0.36 0.10 0.37 -0.75 4.34 3.69 4aahA1 ALA 420 HB3 -0.08 0.00 0.15 -0.04 1.41 1.44 4aahA1 GLY 421 H -0.23 0.24 0.22 -0.55 8.43 8.12 4aahA1 GLY 421 HA2 -0.14 -0.18 0.08 -0.51 4.01 3.26 4aahA1 GLY 421 HA3 -0.13 0.27 0.94 -0.51 4.01 4.58 4aahA1 GLN 422 H -0.26 0.46 0.27 -0.55 8.47 8.39 4aahA1 GLN 422 HA -0.13 0.14 0.90 -0.75 4.36 4.51 4aahA1 GLN 422 HB2 -0.14 0.02 -0.01 -0.04 2.15 1.98 4aahA1 GLN 422 HB3 -0.03 -0.08 0.12 -0.04 2.02 1.99 4aahA1 GLN 422 HG2 -0.16 0.04 -0.35 -0.04 2.40 1.89 4aahA1 GLN 422 HG3 -0.13 -0.08 -0.07 -0.04 2.39 2.07 4aahA1 GLN 422 HE21 -0.05 -0.05 -0.06 -0.04 6.97 6.77 4aahA1 GLN 422 HE22 -0.09 0.05 -0.23 -0.04 7.69 7.38 4aahA1 PHE 423 H 0.15 0.07 0.18 -0.55 8.34 8.18 4aahA1 PHE 423 HA -0.02 0.13 0.54 -0.75 4.62 4.52 4aahA1 PHE 423 HB2 -0.07 -0.03 0.18 -0.04 3.15 3.19 4aahA1 PHE 423 HB3 -0.11 -0.09 0.08 -0.04 3.06 2.90 4aahA1 PHE 423 HD2 -0.12 0.01 0.00 -0.04 7.28 7.14 4aahA1 PHE 423 HE2 -0.14 0.08 -0.07 -0.04 7.38 7.21 4aahA1 PHE 423 HZ -0.15 0.02 -0.54 -0.04 7.32 6.62 4aahA1 PHE 424 H 0.23 0.88 0.36 -0.55 8.34 9.25 4aahA1 PHE 424 HA 0.03 0.15 0.66 -0.75 4.62 4.70 4aahA1 PHE 424 HB2 0.12 0.08 -0.25 -0.04 3.15 3.07 4aahA1 PHE 424 HB3 0.09 -0.04 -0.05 -0.04 3.06 3.02 4aahA1 PHE 424 HD2 0.10 0.04 -0.07 -0.04 7.28 7.32 4aahA1 PHE 424 HE2 0.03 0.15 -0.17 -0.04 7.38 7.35 4aahA1 PHE 424 HZ 0.03 0.01 -0.04 -0.04 7.32 7.27 4aahA1 VAL 425 H -0.09 0.08 -0.00 -0.55 8.24 7.68 4aahA1 VAL 425 HA -0.50 0.09 0.81 -0.75 4.13 3.77 4aahA1 VAL 425 HB -0.49 -0.07 0.23 -0.04 2.12 1.75 4aahA1 VAL 425 HG13 -1.75 0.00 -0.03 -0.04 0.97 -0.85 4aahA1 VAL 425 HG23 -0.51 0.00 0.05 -0.04 0.95 0.45 4aahA1 GLY 426 H -0.41 0.08 0.13 -0.55 8.43 7.68 4aahA1 GLY 426 HA2 -1.59 0.06 0.27 -0.51 4.01 2.24 4aahA1 GLY 426 HA3 -0.57 0.18 0.52 -0.51 4.01 3.63 4aahA1 ALA 427 H -0.44 0.20 0.09 -0.55 8.40 7.71 4aahA1 ALA 427 HA -0.20 0.15 0.58 -0.75 4.34 4.12 4aahA1 ALA 427 HB3 -0.47 0.03 -0.22 -0.04 1.41 0.70 4aahA1 THR 428 H -0.14 0.61 0.23 -0.55 8.28 8.44 4aahA1 THR 428 HA -0.01 0.06 0.80 -0.75 4.39 4.49 4aahA1 THR 428 HB 0.05 0.06 0.13 -0.04 4.32 4.52 4aahA1 THR 428 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 4aahA1 LEU 429 H 0.01 0.17 0.12 -0.55 8.37 8.12 4aahA1 LEU 429 HA 0.05 0.36 1.08 -0.75 4.35 5.09 4aahA1 LEU 429 HB2 0.13 0.06 -0.10 -0.04 1.64 1.69 4aahA1 LEU 429 HB3 0.14 0.02 0.06 -0.04 1.64 1.82 4aahA1 LEU 429 HG -0.18 0.08 -0.05 -0.04 1.64 1.45 4aahA1 LEU 429 HD13 -0.31 -0.09 -0.50 -0.04 0.93 -0.01 4aahA1 LEU 429 HD23 0.29 0.05 -0.02 -0.04 0.89 1.17 4aahA1 ALA 430 H 0.15 0.49 0.38 -0.55 8.40 8.87 4aahA1 ALA 430 HA 0.13 0.14 0.79 -0.75 4.34 4.64 4aahA1 ALA 430 HB3 0.18 0.00 0.05 -0.04 1.41 1.61 4aahA1 MET 431 H 0.12 0.28 0.29 -0.55 8.47 8.61 4aahA1 MET 431 HA -0.21 0.28 1.08 -0.75 4.52 4.91 4aahA1 MET 431 HB2 0.02 0.03 0.04 -0.04 2.15 2.21 4aahA1 MET 431 HB3 -0.06 0.02 0.09 -0.04 2.03 2.04 4aahA1 MET 431 HG2 0.02 0.03 -0.04 -0.04 2.63 2.59 4aahA1 MET 431 HG3 0.08 -0.05 -0.31 -0.04 2.56 2.24 4aahA1 MET 431 HE3 0.11 0.01 -0.07 -0.04 2.10 2.11 4aahA1 TYR 432 H -0.38 0.66 0.39 -0.55 8.29 8.41 4aahA1 TYR 432 HA -0.04 0.08 0.58 -0.75 4.56 4.43 4aahA1 TYR 432 HB2 -0.01 0.12 0.12 -0.04 3.06 3.25 4aahA1 TYR 432 HB3 0.00 0.06 -0.03 -0.04 2.98 2.97 4aahA1 TYR 432 HD2 0.03 0.16 -0.40 -0.04 7.15 6.89 4aahA1 TYR 432 HE2 0.06 -0.01 -0.19 -0.04 6.85 6.67 4aahA1 PRO 433 HA 0.02 0.10 0.77 -0.51 4.44 4.82 4aahA1 PRO 433 HB2 0.05 0.20 -0.06 -0.04 2.28 2.42 4aahA1 PRO 433 HB3 0.01 0.10 -0.07 -0.04 2.02 2.02 4aahA1 PRO 433 HG2 0.00 0.09 0.21 -0.04 2.03 2.30 4aahA1 PRO 433 HG3 -0.06 0.05 0.17 -0.04 2.03 2.15 4aahA1 PRO 433 HD2 0.13 0.10 0.26 -0.04 3.68 4.13 4aahA1 PRO 433 HD3 0.04 0.09 0.29 -0.04 3.65 4.02 4aahA1 GLY 434 H -0.03 0.49 0.03 -0.55 8.43 8.38 4aahA1 GLY 434 HA2 -0.04 0.08 0.31 -0.51 4.01 3.85 4aahA1 GLY 434 HA3 -0.60 -0.10 0.13 -0.51 4.01 2.94 4aahA1 PRO 435 HA 0.07 0.25 0.56 -0.51 4.44 4.81 4aahA1 PRO 435 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 4aahA1 PRO 435 HB3 0.07 0.05 0.04 -0.04 2.02 2.15 4aahA1 PRO 435 HG2 0.14 -0.01 -0.02 -0.04 2.03 2.10 4aahA1 PRO 435 HG3 0.06 0.12 0.03 -0.04 2.03 2.20 4aahA1 PRO 435 HD2 -0.03 0.00 0.12 -0.04 3.68 3.73 4aahA1 PRO 435 HD3 0.02 0.17 0.12 -0.04 3.65 3.93 4aahA1 ASN 436 H 0.86 0.06 -0.16 -0.55 8.53 8.74 4aahA1 ASN 436 HA 0.01 0.29 0.71 -0.75 4.76 5.01 4aahA1 ASN 436 HB2 0.20 -0.03 -0.03 -0.04 2.88 2.98 4aahA1 ASN 436 HB3 0.12 0.02 0.08 -0.04 2.79 2.97 4aahA1 ASN 436 HD21 0.17 0.05 -0.15 -0.04 7.03 7.07 4aahA1 ASN 436 HD22 0.28 -0.06 -0.05 -0.04 7.74 7.87 4aahA1 GLY 437 H -0.14 0.16 -0.36 -0.55 8.43 7.55 4aahA1 GLY 437 HA2 -2.43 0.11 0.34 -0.51 4.01 1.52 4aahA1 GLY 437 HA3 -0.66 -0.04 0.23 -0.51 4.01 3.02 4aahA1 PRO 438 HA -0.32 0.18 0.38 -0.51 4.44 4.17 4aahA1 PRO 438 HB2 -0.27 -0.01 0.02 -0.04 2.28 1.99 4aahA1 PRO 438 HB3 -0.24 0.06 0.14 -0.04 2.02 1.94 4aahA1 PRO 438 HG2 -0.49 0.02 0.08 -0.04 2.03 1.60 4aahA1 PRO 438 HG3 -0.69 0.12 0.10 -0.04 2.03 1.51 4aahA1 PRO 438 HD2 -0.85 0.02 0.17 -0.04 3.68 2.98 4aahA1 PRO 438 HD3 -2.76 0.17 0.22 -0.04 3.65 1.24 4aahA1 THR 439 H -0.29 -0.12 -0.44 -0.55 8.28 6.88 4aahA1 THR 439 HA -0.12 0.27 0.76 -0.75 4.39 4.55 4aahA1 THR 439 HB -0.08 0.05 0.14 -0.04 4.32 4.39 4aahA1 THR 439 HG23 -0.10 0.01 -0.20 -0.04 1.22 0.89 4aahA1 LYS 440 H -0.21 0.47 -0.32 -0.55 8.42 7.81 4aahA1 LYS 440 HA -0.09 0.13 0.24 -0.75 4.32 3.84 4aahA1 LYS 440 HB2 -0.06 0.15 -0.23 -0.04 1.87 1.69 4aahA1 LYS 440 HB3 -0.03 0.01 0.18 -0.04 1.79 1.90 4aahA1 LYS 440 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.30 4aahA1 LYS 440 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 4aahA1 LYS 440 HD2 -0.05 0.08 -0.02 -0.04 1.69 1.66 4aahA1 LYS 440 HD3 -0.10 0.01 -0.16 -0.04 1.68 1.39 4aahA1 LYS 440 HE2 -0.06 -0.02 -0.19 -0.04 2.99 2.67 4aahA1 LYS 440 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 4aahA1 LYS 441 H -0.13 -0.27 -0.70 -0.55 8.42 6.76 4aahA1 LYS 441 HA -0.06 0.25 0.82 -0.75 4.32 4.58 4aahA1 LYS 441 HB2 -0.09 -0.10 -0.08 -0.04 1.87 1.55 4aahA1 LYS 441 HB3 -0.10 -0.02 -0.22 -0.04 1.79 1.41 4aahA1 LYS 441 HG2 -0.07 -0.05 -0.02 -0.04 1.46 1.28 4aahA1 LYS 441 HG3 -0.06 0.04 0.03 -0.04 1.46 1.43 4aahA1 LYS 441 HD2 -0.05 0.15 -0.13 -0.04 1.69 1.62 4aahA1 LYS 441 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 4aahA1 LYS 441 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 4aahA1 LYS 441 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 4aahA1 GLU 442 H -0.14 -0.20 0.01 -0.55 8.60 7.72 4aahA1 GLU 442 HA -0.03 0.18 0.57 -0.75 4.29 4.25 4aahA1 GLU 442 HB2 0.04 -0.07 0.04 -0.04 2.09 2.06 4aahA1 GLU 442 HB3 0.34 0.22 0.08 -0.04 1.99 2.59 4aahA1 GLU 442 HG2 -0.15 0.02 0.00 -0.04 2.34 2.18 4aahA1 GLU 442 HG3 0.01 0.05 -0.11 -0.04 2.34 2.24 4aahA1 MET 443 H 0.05 0.38 0.12 -0.55 8.47 8.47 4aahA1 MET 443 HA 0.18 0.32 0.83 -0.75 4.52 5.10 4aahA1 MET 443 HB2 -0.01 -0.10 0.14 -0.04 2.15 2.14 4aahA1 MET 443 HB3 0.06 -0.14 0.12 -0.04 2.03 2.03 4aahA1 MET 443 HG2 -0.03 0.07 -0.03 -0.04 2.63 2.60 4aahA1 MET 443 HG3 -0.15 0.26 -0.00 -0.04 2.56 2.62 4aahA1 MET 443 HE3 -0.54 0.00 0.06 -0.04 2.10 1.58 4aahA1 GLY 444 H 0.24 0.37 0.01 -0.55 8.43 8.50 4aahA1 GLY 444 HA2 0.07 0.26 0.95 -0.51 4.01 4.78 4aahA1 GLY 444 HA3 0.14 0.14 0.13 -0.51 4.01 3.91 4aahA1 GLN 445 H -0.12 0.62 0.32 -0.55 8.47 8.74 4aahA1 GLN 445 HA -0.34 0.25 0.91 -0.75 4.36 4.41 4aahA1 GLN 445 HB2 -0.47 -0.02 -0.22 -0.04 2.15 1.41 4aahA1 GLN 445 HB3 -0.85 0.03 -0.08 -0.04 2.02 1.08 4aahA1 GLN 445 HG2 -2.48 0.00 -0.28 -0.04 2.40 -0.39 4aahA1 GLN 445 HG3 -0.70 -0.20 -0.93 -0.04 2.39 0.51 4aahA1 GLN 445 HE21 -0.46 -0.00 -0.15 -0.04 6.97 6.32 4aahA1 GLN 445 HE22 -1.16 0.01 -0.17 -0.04 7.69 6.32 4aahA1 ILE 446 H -0.19 0.74 0.31 -0.55 8.25 8.55 4aahA1 ILE 446 HA -0.15 0.32 0.93 -0.75 4.18 4.53 4aahA1 ILE 446 HB 0.09 -0.07 0.14 -0.04 1.89 2.01 4aahA1 ILE 446 HG12 -0.28 -0.02 -0.14 -0.04 1.49 1.01 4aahA1 ILE 446 HG13 -0.65 -0.02 -0.10 -0.04 1.21 0.39 4aahA1 ILE 446 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.67 4aahA1 ILE 446 HD13 -0.69 0.02 -0.13 -0.04 0.88 0.04 4aahA1 ARG 447 H -0.17 0.62 0.21 -0.55 8.46 8.57 4aahA1 ARG 447 HA -0.47 0.29 1.01 -0.75 4.34 4.43 4aahA1 ARG 447 HB2 -0.34 -0.06 -0.10 -0.04 1.90 1.36 4aahA1 ARG 447 HB3 -0.27 -0.01 0.01 -0.04 1.80 1.49 4aahA1 ARG 447 HG2 -1.22 -0.01 -0.16 -0.04 1.67 0.24 4aahA1 ARG 447 HG3 -0.50 0.08 0.01 -0.04 1.67 1.22 4aahA1 ARG 447 HD2 -0.16 0.00 -0.05 -0.04 3.22 2.98 4aahA1 ARG 447 HD3 -0.28 0.06 -0.03 -0.04 3.22 2.93 4aahA1 ALA 448 H -1.10 0.52 0.29 -0.55 8.40 7.56 4aahA1 ALA 448 HA -0.63 0.34 1.01 -0.75 4.34 4.30 4aahA1 ALA 448 HB3 -1.40 -0.03 0.05 -0.04 1.41 -0.01 4aahA1 PHE 449 H -0.24 0.64 0.35 -0.55 8.34 8.53 4aahA1 PHE 449 HA -0.21 0.28 1.00 -0.75 4.62 4.94 4aahA1 PHE 449 HB2 -0.17 -0.02 -0.07 -0.04 3.15 2.84 4aahA1 PHE 449 HB3 -0.13 0.03 -0.28 -0.04 3.06 2.63 4aahA1 PHE 449 HD2 -0.15 0.01 -0.40 -0.04 7.28 6.70 4aahA1 PHE 449 HE2 -0.12 0.05 -0.12 -0.04 7.38 7.15 4aahA1 PHE 449 HZ -0.11 0.17 -0.02 -0.04 7.32 7.32 4aahA1 ASP 450 H 0.07 0.57 0.22 -0.55 8.40 8.71 4aahA1 ASP 450 HA -0.01 0.31 0.71 -0.75 4.63 4.89 4aahA1 ASP 450 HB2 -0.02 0.15 0.12 -0.04 2.71 2.92 4aahA1 ASP 450 HB3 0.01 -0.22 0.24 -0.04 2.70 2.69 4aahA1 LEU 451 H 0.02 0.29 0.05 -0.55 8.37 8.18 4aahA1 LEU 451 HA -0.06 0.14 0.41 -0.75 4.35 4.08 4aahA1 LEU 451 HB2 -0.04 0.00 -0.09 -0.04 1.64 1.47 4aahA1 LEU 451 HB3 -0.08 0.05 -0.09 -0.04 1.64 1.48 4aahA1 LEU 451 HG 0.04 0.02 -0.18 -0.04 1.64 1.48 4aahA1 LEU 451 HD13 -0.16 0.02 -0.22 -0.04 0.93 0.53 4aahA1 LEU 451 HD23 -0.07 0.01 -0.22 -0.04 0.89 0.57 4aahA1 THR 452 H -0.02 0.05 -0.20 -0.55 8.28 7.56 4aahA1 THR 452 HA -0.05 0.21 0.64 -0.75 4.39 4.43 4aahA1 THR 452 HB -0.03 0.01 0.06 -0.04 4.32 4.32 4aahA1 THR 452 HG23 -0.03 0.05 -0.12 -0.04 1.22 1.08 4aahA1 THR 453 H -0.02 -0.01 -0.21 -0.55 8.28 7.50 4aahA1 THR 453 HA -0.03 0.31 0.97 -0.75 4.39 4.89 4aahA1 THR 453 HB -0.01 0.06 0.07 -0.04 4.32 4.39 4aahA1 THR 453 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 4aahA1 GLY 454 H -0.02 0.20 -0.09 -0.55 8.43 7.97 4aahA1 GLY 454 HA2 -0.08 0.06 0.22 -0.51 4.01 3.71 4aahA1 GLY 454 HA3 -0.08 0.03 0.26 -0.51 4.01 3.71 4aahA1 LYS 455 H 0.04 -0.06 -0.28 -0.55 8.42 7.56 4aahA1 LYS 455 HA 0.08 0.22 0.76 -0.75 4.32 4.62 4aahA1 LYS 455 HB2 0.00 -0.09 -0.07 -0.04 1.87 1.67 4aahA1 LYS 455 HB3 -0.00 0.07 -0.04 -0.04 1.79 1.77 4aahA1 LYS 455 HG2 0.01 0.16 -0.25 -0.04 1.46 1.34 4aahA1 LYS 455 HG3 -0.00 -0.09 -0.10 -0.04 1.46 1.23 4aahA1 LYS 455 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 4aahA1 LYS 455 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 4aahA1 LYS 455 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 4aahA1 LYS 455 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 4aahA1 ALA 456 H -0.03 0.16 0.15 -0.55 8.40 8.14 4aahA1 ALA 456 HA -0.52 0.29 0.74 -0.75 4.34 4.10 4aahA1 ALA 456 HB3 -0.38 0.01 0.02 -0.04 1.41 1.01 4aahA1 LYS 457 H -0.44 0.65 0.32 -0.55 8.42 8.40 4aahA1 LYS 457 HA -0.07 0.12 0.66 -0.75 4.32 4.28 4aahA1 LYS 457 HB2 -0.27 -0.02 0.02 -0.04 1.87 1.56 4aahA1 LYS 457 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 4aahA1 LYS 457 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.19 4aahA1 LYS 457 HG3 -0.23 0.02 -0.12 -0.04 1.46 1.09 4aahA1 LYS 457 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.47 4aahA1 LYS 457 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.55 4aahA1 LYS 457 HE2 -0.07 -0.07 -0.10 -0.04 2.99 2.71 4aahA1 LYS 457 HE3 -0.15 -0.01 -0.29 -0.04 2.99 2.50 4aahA1 TRP 458 H -0.49 0.16 0.21 -0.55 7.97 7.31 4aahA1 TRP 458 HA -0.08 0.13 0.53 -0.75 4.62 4.44 4aahA1 TRP 458 HB2 -0.05 0.07 0.02 -0.04 3.23 3.22 4aahA1 TRP 458 HB3 -0.04 0.14 -0.01 -0.04 3.23 3.28 4aahA1 TRP 458 HD1 -0.02 0.11 -0.18 -0.04 7.22 7.09 4aahA1 TRP 458 HE1 0.10 0.29 -0.07 -0.04 10.20 10.48 4aahA1 TRP 458 HE3 -0.08 0.04 -0.59 -0.04 7.59 6.91 4aahA1 TRP 458 HZ2 0.10 0.00 -0.07 -0.04 7.44 7.42 4aahA1 TRP 458 HZ3 -0.07 0.05 -0.16 -0.04 7.13 6.91 4aahA1 TRP 458 HH2 -0.01 -0.03 -0.18 -0.04 7.19 6.93 4aahA1 THR 459 H 0.25 0.27 0.18 -0.55 8.28 8.43 4aahA1 THR 459 HA 0.00 0.28 1.17 -0.75 4.39 5.08 4aahA1 THR 459 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 4aahA1 THR 459 HG23 -0.62 -0.02 -0.27 -0.04 1.22 0.27 4aahA1 LYS 460 H 0.02 0.69 0.33 -0.55 8.42 8.90 4aahA1 LYS 460 HA 0.09 0.13 0.87 -0.75 4.32 4.66 4aahA1 LYS 460 HB2 0.19 0.01 0.07 -0.04 1.87 2.10 4aahA1 LYS 460 HB3 0.08 -0.11 0.17 -0.04 1.79 1.89 4aahA1 LYS 460 HG2 0.02 0.07 0.12 -0.04 1.46 1.63 4aahA1 LYS 460 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 4aahA1 LYS 460 HD2 0.12 -0.05 -0.27 -0.04 1.69 1.45 4aahA1 LYS 460 HD3 0.10 0.04 0.04 -0.04 1.68 1.82 4aahA1 LYS 460 HE2 0.15 -0.04 -0.06 -0.04 2.99 3.00 4aahA1 LYS 460 HE3 0.15 -0.04 -0.06 -0.04 2.99 3.00 4aahA1 TRP 461 H 0.28 0.14 0.16 -0.55 7.97 7.99 4aahA1 TRP 461 HA -0.02 0.25 0.85 -0.75 4.62 4.95 4aahA1 TRP 461 HB2 -0.02 -0.03 0.11 -0.04 3.23 3.25 4aahA1 TRP 461 HB3 -0.04 -0.02 -0.00 -0.04 3.23 3.13 4aahA1 TRP 461 HD1 -0.03 0.02 -0.03 -0.04 7.22 7.14 4aahA1 TRP 461 HE1 -0.07 0.04 -0.08 -0.04 10.20 10.05 4aahA1 TRP 461 HE3 -0.09 0.04 -0.01 -0.04 7.59 7.48 4aahA1 TRP 461 HZ2 -0.23 0.05 -0.20 -0.04 7.44 7.02 4aahA1 TRP 461 HZ3 -0.31 0.06 -0.27 -0.04 7.13 6.57 4aahA1 TRP 461 HH2 -1.20 -0.09 -0.29 -0.04 7.19 5.57 4aahA1 GLU 462 H 0.25 0.81 0.27 -0.55 8.60 9.38 4aahA1 GLU 462 HA 0.17 0.17 0.87 -0.75 4.29 4.75 4aahA1 GLU 462 HB2 0.14 -0.01 -0.20 -0.04 2.09 1.98 4aahA1 GLU 462 HB3 0.21 -0.07 -0.08 -0.04 1.99 2.01 4aahA1 GLU 462 HG2 0.16 0.06 -0.44 -0.04 2.34 2.08 4aahA1 GLU 462 HG3 0.25 0.01 -0.20 -0.04 2.34 2.37 4aahA1 LYS 463 H 0.12 0.16 0.12 -0.55 8.42 8.26 4aahA1 LYS 463 HA -0.06 0.05 0.39 -0.75 4.32 3.94 4aahA1 LYS 463 HB2 -0.02 0.03 0.10 -0.04 1.87 1.93 4aahA1 LYS 463 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 4aahA1 LYS 463 HG2 -0.98 0.02 -0.22 -0.04 1.46 0.23 4aahA1 LYS 463 HG3 -0.28 0.01 0.00 -0.04 1.46 1.16 4aahA1 LYS 463 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 4aahA1 LYS 463 HD3 -0.15 0.01 -0.07 -0.04 1.68 1.42 4aahA1 LYS 463 HE2 -0.11 0.01 -0.05 -0.04 2.99 2.80 4aahA1 LYS 463 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.82 4aahA1 PHE 464 H 0.28 0.04 -0.10 -0.55 8.34 8.01 4aahA1 PHE 464 HA 0.12 0.23 0.76 -0.75 4.62 4.97 4aahA1 PHE 464 HB2 0.15 -0.13 -0.01 -0.04 3.15 3.13 4aahA1 PHE 464 HB3 0.30 0.04 0.03 -0.04 3.06 3.38 4aahA1 PHE 464 HD2 0.14 -0.05 -0.04 -0.04 7.28 7.29 4aahA1 PHE 464 HE2 -0.30 0.02 -0.10 -0.04 7.38 6.96 4aahA1 PHE 464 HZ -0.09 0.03 -0.39 -0.04 7.32 6.83 4aahA1 ALA 465 H 0.60 0.11 0.04 -0.55 8.40 8.60 4aahA1 ALA 465 HA 0.29 0.32 0.23 -0.75 4.34 4.43 4aahA1 ALA 465 HB3 0.56 0.01 -0.02 -0.04 1.41 1.92 4aahA1 ALA 466 H 0.19 0.42 0.05 -0.55 8.40 8.51 4aahA1 ALA 466 HA 0.25 0.08 0.60 -0.75 4.34 4.51 4aahA1 ALA 466 HB3 0.02 0.01 0.13 -0.04 1.41 1.54 4aahA1 TRP 467 H 0.48 0.29 -0.16 -0.55 7.97 8.03 4aahA1 TRP 467 HA 0.09 0.08 0.36 -0.75 4.62 4.40 4aahA1 TRP 467 HB2 0.12 -0.01 -0.02 -0.04 3.23 3.27 4aahA1 TRP 467 HB3 0.14 0.09 -0.07 -0.04 3.23 3.35 4aahA1 TRP 467 HD1 0.19 0.14 -0.11 -0.04 7.22 7.40 4aahA1 TRP 467 HE1 0.26 -0.05 0.05 -0.04 10.20 10.42 4aahA1 TRP 467 HE3 0.12 -0.04 -0.16 -0.04 7.59 7.47 4aahA1 TRP 467 HZ2 0.44 -0.05 0.09 -0.04 7.44 7.88 4aahA1 TRP 467 HZ3 0.13 0.07 -0.07 -0.04 7.13 7.22 4aahA1 TRP 467 HH2 0.25 0.06 0.06 -0.04 7.19 7.52 4aahA1 GLY 468 H 0.31 0.12 -0.10 -0.55 8.43 8.22 4aahA1 GLY 468 HA2 0.25 0.17 0.22 -0.51 4.01 4.14 4aahA1 GLY 468 HA3 0.25 0.27 -0.05 -0.51 4.01 3.97 4aahA1 GLY 469 H 0.14 0.07 -0.07 -0.55 8.43 8.02 4aahA1 GLY 469 HA2 0.03 -0.08 0.04 -0.51 4.01 3.49 4aahA1 GLY 469 HA3 0.01 0.40 0.84 -0.51 4.01 4.75 4aahA1 THR 470 H 0.10 0.72 0.53 -0.55 8.28 9.08 4aahA1 THR 470 HA 0.31 0.28 0.89 -0.75 4.39 5.10 4aahA1 THR 470 HB 0.26 -0.06 -0.04 -0.04 4.32 4.45 4aahA1 THR 470 HG23 0.10 -0.05 -0.37 -0.04 1.22 0.86 4aahA1 LEU 471 H 0.39 0.42 0.38 -0.55 8.37 9.02 4aahA1 LEU 471 HA 0.56 0.42 0.87 -0.75 4.35 5.46 4aahA1 LEU 471 HB2 0.31 0.29 -0.05 -0.04 1.64 2.15 4aahA1 LEU 471 HB3 0.30 -0.08 0.05 -0.04 1.64 1.87 4aahA1 LEU 471 HG 0.17 -0.10 -0.40 -0.04 1.64 1.28 4aahA1 LEU 471 HD13 -0.07 0.07 -0.13 -0.04 0.93 0.76 4aahA1 LEU 471 HD23 -0.28 -0.04 -0.34 -0.04 0.89 0.19 4aahA1 TYR 472 H 0.36 0.49 0.36 -0.55 8.29 8.96 4aahA1 TYR 472 HA 0.20 0.28 1.08 -0.75 4.56 5.37 4aahA1 TYR 472 HB2 0.30 -0.01 -0.18 -0.04 3.06 3.13 4aahA1 TYR 472 HB3 0.24 0.05 0.03 -0.04 2.98 3.27 4aahA1 TYR 472 HD2 0.00 0.03 -0.18 -0.04 7.15 6.96 4aahA1 TYR 472 HE2 0.02 -0.08 -0.19 -0.04 6.85 6.57 4aahA1 THR 473 H -0.47 0.51 0.32 -0.55 8.28 8.10 4aahA1 THR 473 HA -0.12 0.24 0.98 -0.75 4.39 4.74 4aahA1 THR 473 HB -0.04 0.19 0.18 -0.04 4.32 4.61 4aahA1 THR 473 HG23 -0.06 0.01 -0.18 -0.04 1.22 0.95 4aahA1 LYS 474 H -0.07 0.71 0.25 -0.55 8.42 8.75 4aahA1 LYS 474 HA 0.06 -0.00 0.40 -0.75 4.32 4.02 4aahA1 LYS 474 HB2 0.07 0.04 0.17 -0.04 1.87 2.11 4aahA1 LYS 474 HB3 0.02 0.08 -0.24 -0.04 1.79 1.61 4aahA1 LYS 474 HG2 0.05 0.00 -0.00 -0.04 1.46 1.47 4aahA1 LYS 474 HG3 0.11 -0.07 0.16 -0.04 1.46 1.62 4aahA1 LYS 474 HD2 0.10 -0.04 0.05 -0.04 1.69 1.76 4aahA1 LYS 474 HD3 0.06 0.10 0.11 -0.04 1.68 1.91 4aahA1 LYS 474 HE2 0.06 -0.02 0.03 -0.04 2.99 3.02 4aahA1 LYS 474 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 4aahA1 GLY 475 H -0.08 0.16 -0.59 -0.55 8.43 7.37 4aahA1 GLY 475 HA2 -0.01 0.09 0.45 -0.51 4.01 4.03 4aahA1 GLY 475 HA3 -0.02 0.32 0.44 -0.51 4.01 4.24 4aahA1 GLY 476 H -0.11 0.33 -0.37 -0.55 8.43 7.74 4aahA1 GLY 476 HA2 0.20 0.02 0.25 -0.51 4.01 3.97 4aahA1 GLY 476 HA3 0.04 0.05 0.67 -0.51 4.01 4.25 4aahA1 LEU 477 H -0.23 0.31 0.15 -0.55 8.37 8.05 4aahA1 LEU 477 HA -0.21 0.38 1.07 -0.75 4.35 4.83 4aahA1 LEU 477 HB2 -0.15 -0.06 -0.06 -0.04 1.64 1.33 4aahA1 LEU 477 HB3 -1.00 0.03 -0.26 -0.04 1.64 0.37 4aahA1 LEU 477 HG -0.64 0.02 -0.29 -0.04 1.64 0.68 4aahA1 LEU 477 HD13 -0.25 0.03 -0.39 -0.04 0.93 0.28 4aahA1 LEU 477 HD23 -0.04 -0.03 -0.53 -0.04 0.89 0.25 4aahA1 VAL 478 H -0.25 0.50 0.21 -0.55 8.24 8.16 4aahA1 VAL 478 HA 0.09 0.40 0.99 -0.75 4.13 4.85 4aahA1 VAL 478 HB -0.15 0.05 0.00 -0.04 2.12 1.98 4aahA1 VAL 478 HG13 -0.16 -0.03 -0.17 -0.04 0.97 0.56 4aahA1 VAL 478 HG23 0.16 0.00 -0.16 -0.04 0.95 0.92 4aahA1 TRP 479 H 0.36 0.54 0.27 -0.55 7.97 8.59 4aahA1 TRP 479 HA 0.10 0.36 0.89 -0.75 4.62 5.22 4aahA1 TRP 479 HB2 0.07 -0.01 0.11 -0.04 3.23 3.35 4aahA1 TRP 479 HB3 0.03 0.03 -0.07 -0.04 3.23 3.18 4aahA1 TRP 479 HD1 -0.07 0.07 -0.21 -0.04 7.22 6.98 4aahA1 TRP 479 HE1 -0.17 -0.06 -0.14 -0.04 10.20 9.78 4aahA1 TRP 479 HE3 -0.07 0.10 -0.19 -0.04 7.59 7.38 4aahA1 TRP 479 HZ2 -0.26 -0.05 -0.21 -0.04 7.44 6.87 4aahA1 TRP 479 HZ3 -0.90 0.03 -0.28 -0.04 7.13 5.94 4aahA1 TRP 479 HH2 -0.69 0.01 -0.19 -0.04 7.19 6.28 4aahA1 TYR 480 H 0.16 0.46 0.37 -0.55 8.29 8.73 4aahA1 TYR 480 HA 0.23 0.17 0.78 -0.75 4.56 4.99 4aahA1 TYR 480 HB2 0.17 0.17 0.20 -0.04 3.06 3.56 4aahA1 TYR 480 HB3 0.18 0.02 -0.14 -0.04 2.98 3.00 4aahA1 TYR 480 HD2 0.13 0.10 -0.27 -0.04 7.15 7.07 4aahA1 TYR 480 HE2 0.09 -0.04 -0.18 -0.04 6.85 6.67 4aahA1 ALA 481 H 0.31 0.29 0.22 -0.55 8.40 8.67 4aahA1 ALA 481 HA 0.13 0.34 1.06 -0.75 4.34 5.11 4aahA1 ALA 481 HB3 0.21 0.02 0.03 -0.04 1.41 1.63 4aahA1 THR 482 H 0.17 0.49 0.35 -0.55 8.28 8.74 4aahA1 THR 482 HA 0.29 0.25 0.98 -0.75 4.39 5.16 4aahA1 THR 482 HB 0.28 -0.01 0.11 -0.04 4.32 4.65 4aahA1 THR 482 HG23 0.24 0.08 -0.22 -0.04 1.22 1.28 4aahA1 LEU 483 H 0.22 0.28 0.18 -0.55 8.37 8.50 4aahA1 LEU 483 HA 0.06 0.11 0.45 -0.75 4.35 4.21 4aahA1 LEU 483 HB2 0.09 -0.04 0.06 -0.04 1.64 1.71 4aahA1 LEU 483 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 4aahA1 LEU 483 HG 0.22 0.14 0.11 -0.04 1.64 2.06 4aahA1 LEU 483 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.87 4aahA1 LEU 483 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 4aahA1 ASP 484 H 0.12 0.01 -0.25 -0.55 8.40 7.73 4aahA1 ASP 484 HA -0.05 0.23 0.59 -0.75 4.63 4.64 4aahA1 ASP 484 HB2 0.17 0.14 0.11 -0.04 2.71 3.08 4aahA1 ASP 484 HB3 -0.09 -0.01 -0.00 -0.04 2.70 2.56 4aahA1 GLY 485 H 0.08 0.18 -0.48 -0.55 8.43 7.67 4aahA1 GLY 485 HA2 0.01 0.05 -0.11 -0.51 4.01 3.46 4aahA1 GLY 485 HA3 -0.12 0.28 0.41 -0.51 4.01 4.07 4aahA1 TYR 486 H 0.22 -0.04 0.08 -0.55 8.29 8.00 4aahA1 TYR 486 HA -0.02 0.42 1.07 -0.75 4.56 5.27 4aahA1 TYR 486 HB2 -0.04 -0.12 -0.05 -0.04 3.06 2.80 4aahA1 TYR 486 HB3 -0.11 0.07 -0.08 -0.04 2.98 2.81 4aahA1 TYR 486 HD2 -0.09 -0.11 -0.30 -0.04 7.15 6.61 4aahA1 TYR 486 HE2 -0.08 0.02 -0.12 -0.04 6.85 6.63 4aahA1 LEU 487 H 0.10 0.47 0.35 -0.55 8.37 8.75 4aahA1 LEU 487 HA 0.11 0.24 0.79 -0.75 4.35 4.73 4aahA1 LEU 487 HB2 0.17 0.02 -0.04 -0.04 1.64 1.75 4aahA1 LEU 487 HB3 0.12 -0.04 0.07 -0.04 1.64 1.74 4aahA1 LEU 487 HG 0.42 0.04 -0.18 -0.04 1.64 1.87 4aahA1 LEU 487 HD13 0.20 0.03 -0.25 -0.04 0.93 0.87 4aahA1 LEU 487 HD23 -0.12 -0.01 -0.22 -0.04 0.89 0.50 4aahA1 LYS 488 H -0.12 0.71 0.37 -0.55 8.42 8.83 4aahA1 LYS 488 HA 0.02 0.26 0.92 -0.75 4.32 4.77 4aahA1 LYS 488 HB2 -0.67 -0.01 -0.01 -0.04 1.87 1.15 4aahA1 LYS 488 HB3 -0.16 0.02 0.10 -0.04 1.79 1.71 4aahA1 LYS 488 HG2 -0.16 0.00 -0.35 -0.04 1.46 0.91 4aahA1 LYS 488 HG3 -0.44 0.04 -0.27 -0.04 1.46 0.75 4aahA1 LYS 488 HD2 -0.07 0.01 -0.12 -0.04 1.69 1.47 4aahA1 LYS 488 HD3 -0.13 0.02 -0.07 -0.04 1.68 1.46 4aahA1 LYS 488 HE2 -0.34 0.02 -0.11 -0.04 2.99 2.51 4aahA1 LYS 488 HE3 -0.09 -0.07 -0.14 -0.04 2.99 2.64 4aahA1 ALA 489 H 0.02 0.62 0.25 -0.55 8.40 8.75 4aahA1 ALA 489 HA -0.58 0.24 0.74 -0.75 4.34 3.99 4aahA1 ALA 489 HB3 -1.08 -0.01 -0.12 -0.04 1.41 0.15 4aahA1 LEU 490 H -0.22 0.58 0.18 -0.55 8.37 8.37 4aahA1 LEU 490 HA -0.13 0.17 0.91 -0.75 4.35 4.54 4aahA1 LEU 490 HB2 -0.04 -0.06 -0.11 -0.04 1.64 1.40 4aahA1 LEU 490 HB3 -0.17 0.01 -0.25 -0.04 1.64 1.18 4aahA1 LEU 490 HG 0.29 0.03 -0.17 -0.04 1.64 1.75 4aahA1 LEU 490 HD13 0.16 0.01 -0.12 -0.04 0.93 0.94 4aahA1 LEU 490 HD23 0.06 0.04 -0.27 -0.04 0.89 0.68 4aahA1 ASP 491 H -0.20 0.86 0.24 -0.55 8.40 8.76 4aahA1 ASP 491 HA -0.13 0.18 0.62 -0.75 4.63 4.53 4aahA1 ASP 491 HB2 -0.14 0.13 0.13 -0.04 2.71 2.79 4aahA1 ASP 491 HB3 -0.21 -0.20 0.25 -0.04 2.70 2.50 4aahA1 ASN 492 H -0.03 0.63 0.31 -0.55 8.53 8.88 4aahA1 ASN 492 HA 0.12 0.08 0.31 -0.75 4.76 4.52 4aahA1 ASN 492 HB2 0.03 0.01 -0.07 -0.04 2.88 2.81 4aahA1 ASN 492 HB3 0.08 0.03 -0.16 -0.04 2.79 2.70 4aahA1 ASN 492 HD21 0.18 -0.02 -0.07 -0.04 7.03 7.08 4aahA1 ASN 492 HD22 0.11 -0.01 -0.12 -0.04 7.74 7.68 4aahA1 LYS 493 H 0.01 0.06 -0.18 -0.55 8.42 7.75 4aahA1 LYS 493 HA 0.16 0.09 0.34 -0.75 4.32 4.15 4aahA1 LYS 493 HB2 -0.05 -0.08 0.06 -0.04 1.87 1.76 4aahA1 LYS 493 HB3 -0.05 0.07 -0.17 -0.04 1.79 1.60 4aahA1 LYS 493 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 4aahA1 LYS 493 HG3 0.04 0.06 0.01 -0.04 1.46 1.53 4aahA1 LYS 493 HD2 0.10 -0.06 -0.07 -0.04 1.69 1.62 4aahA1 LYS 493 HD3 0.05 -0.02 0.03 -0.04 1.68 1.70 4aahA1 LYS 493 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 4aahA1 LYS 493 HE3 0.05 0.04 -0.02 -0.04 2.99 3.03 4aahA1 ASP 494 H -0.36 -0.01 -0.16 -0.55 8.40 7.33 4aahA1 ASP 494 HA -0.67 0.28 0.80 -0.75 4.63 4.29 4aahA1 ASP 494 HB2 -0.25 0.04 0.09 -0.04 2.71 2.55 4aahA1 ASP 494 HB3 -0.17 0.06 -0.11 -0.04 2.70 2.44 4aahA1 GLY 495 H -0.99 0.48 0.02 -0.55 8.43 7.40 4aahA1 GLY 495 HA2 -1.13 0.03 0.19 -0.51 4.01 2.59 4aahA1 GLY 495 HA3 -1.66 0.10 0.37 -0.51 4.01 2.31 4aahA1 LYS 496 H -0.38 -0.04 -0.10 -0.55 8.42 7.34 4aahA1 LYS 496 HA -0.16 0.18 0.65 -0.75 4.32 4.24 4aahA1 LYS 496 HB2 -0.11 0.09 0.01 -0.04 1.87 1.82 4aahA1 LYS 496 HB3 -0.15 0.06 0.03 -0.04 1.79 1.70 4aahA1 LYS 496 HG2 -0.20 -0.09 0.05 -0.04 1.46 1.18 4aahA1 LYS 496 HG3 -0.15 -0.10 0.01 -0.04 1.46 1.18 4aahA1 LYS 496 HD2 -0.08 0.08 -0.06 -0.04 1.69 1.59 4aahA1 LYS 496 HD3 -0.10 0.04 -0.01 -0.04 1.68 1.56 4aahA1 LYS 496 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 4aahA1 LYS 496 HE3 -0.07 0.04 -0.01 -0.04 2.99 2.91 4aahA1 GLU 497 H -0.08 0.17 0.16 -0.55 8.60 8.30 4aahA1 GLU 497 HA -0.07 0.07 0.55 -0.75 4.29 4.09 4aahA1 GLU 497 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.15 4aahA1 GLU 497 HB3 -0.06 0.02 -0.07 -0.04 1.99 1.85 4aahA1 GLU 497 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 4aahA1 GLU 497 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 4aahA1 LEU 498 H -0.07 0.76 0.50 -0.55 8.37 9.02 4aahA1 LEU 498 HA -0.02 0.13 0.76 -0.75 4.35 4.47 4aahA1 LEU 498 HB2 -0.13 0.11 -0.02 -0.04 1.64 1.56 4aahA1 LEU 498 HB3 -0.05 -0.06 -0.10 -0.04 1.64 1.39 4aahA1 LEU 498 HG -0.06 0.05 0.01 -0.04 1.64 1.59 4aahA1 LEU 498 HD13 -0.08 0.04 -0.22 -0.04 0.93 0.62 4aahA1 LEU 498 HD23 -0.14 -0.04 -0.18 -0.04 0.89 0.49 4aahA1 TRP 499 H 0.06 0.26 0.22 -0.55 7.97 7.96 4aahA1 TRP 499 HA -0.05 0.13 0.54 -0.75 4.62 4.48 4aahA1 TRP 499 HB2 -0.09 0.13 -0.53 -0.04 3.23 2.71 4aahA1 TRP 499 HB3 -0.18 -0.15 -0.23 -0.04 3.23 2.62 4aahA1 TRP 499 HD1 0.02 0.05 0.05 -0.04 7.22 7.29 4aahA1 TRP 499 HE1 0.08 0.36 -0.02 -0.04 10.20 10.57 4aahA1 TRP 499 HE3 -0.08 -0.17 -0.61 -0.04 7.59 6.69 4aahA1 TRP 499 HZ2 -0.05 -0.01 -0.30 -0.04 7.44 7.03 4aahA1 TRP 499 HZ3 -0.08 -0.06 -0.44 -0.04 7.13 6.51 4aahA1 TRP 499 HH2 -1.27 -0.03 -0.26 -0.04 7.19 5.58 4aahA1 ASN 500 H -1.06 0.44 0.24 -0.55 8.53 7.61 4aahA1 ASN 500 HA -0.51 0.35 0.67 -0.75 4.76 4.52 4aahA1 ASN 500 HB2 -0.17 -0.01 0.13 -0.04 2.88 2.80 4aahA1 ASN 500 HB3 -0.22 0.01 0.03 -0.04 2.79 2.57 4aahA1 ASN 500 HD21 -0.27 0.01 -0.12 -0.04 7.03 6.62 4aahA1 ASN 500 HD22 -0.27 -0.01 -0.13 -0.04 7.74 7.28 4aahA1 PHE 501 H -0.22 0.41 0.31 -0.55 8.34 8.28 4aahA1 PHE 501 HA -0.32 0.11 0.63 -0.75 4.62 4.29 4aahA1 PHE 501 HB2 -0.63 0.10 -0.13 -0.04 3.15 2.45 4aahA1 PHE 501 HB3 -0.28 -0.05 -0.08 -0.04 3.06 2.61 4aahA1 PHE 501 HD2 0.10 -0.01 -0.26 -0.04 7.28 7.07 4aahA1 PHE 501 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 4aahA1 PHE 501 HZ 0.03 -0.03 -0.00 -0.04 7.32 7.28 4aahA1 LYS 502 H -0.89 0.16 0.10 -0.55 8.42 7.23 4aahA1 LYS 502 HA -0.74 0.16 0.64 -0.75 4.32 3.63 4aahA1 LYS 502 HB2 -0.65 -0.07 0.03 -0.04 1.87 1.13 4aahA1 LYS 502 HB3 -0.55 -0.05 0.17 -0.04 1.79 1.32 4aahA1 LYS 502 HG2 -0.34 -0.07 -0.00 -0.04 1.46 1.01 4aahA1 LYS 502 HG3 -0.38 0.07 -0.11 -0.04 1.46 1.00 4aahA1 LYS 502 HD2 -0.78 0.12 -0.02 -0.04 1.69 0.97 4aahA1 LYS 502 HD3 -0.87 -0.11 -0.05 -0.04 1.68 0.61 4aahA1 LYS 502 HE2 -0.23 0.11 0.07 -0.04 2.99 2.90 4aahA1 LYS 502 HE3 -0.20 -0.09 0.03 -0.04 2.99 2.70 4aahA1 MET 503 H -0.20 0.70 0.41 -0.55 8.47 8.84 4aahA1 MET 503 HA 0.04 0.03 0.56 -0.75 4.52 4.40 4aahA1 MET 503 HB2 0.01 0.14 -0.03 -0.04 2.15 2.23 4aahA1 MET 503 HB3 -0.12 -0.08 0.04 -0.04 2.03 1.83 4aahA1 MET 503 HG2 0.41 -0.05 -0.13 -0.04 2.63 2.82 4aahA1 MET 503 HG3 0.24 0.02 -0.10 -0.04 2.56 2.68 4aahA1 MET 503 HE3 0.19 0.01 -0.24 -0.04 2.10 2.02 4aahA1 PRO 504 HA -0.17 0.09 0.43 -0.51 4.44 4.28 4aahA1 PRO 504 HB2 -0.26 -0.05 0.00 -0.04 2.28 1.94 4aahA1 PRO 504 HB3 -0.16 0.02 0.06 -0.04 2.02 1.90 4aahA1 PRO 504 HG2 -0.99 -0.01 -0.01 -0.04 2.03 0.98 4aahA1 PRO 504 HG3 -0.31 0.05 0.02 -0.04 2.03 1.76 4aahA1 PRO 504 HD2 -1.29 0.08 0.10 -0.04 3.68 2.53 4aahA1 PRO 504 HD3 -0.36 0.13 0.16 -0.04 3.65 3.54 4aahA1 SER 505 H -0.10 0.12 -0.14 -0.55 8.46 7.80 4aahA1 SER 505 HA -0.00 0.23 0.80 -0.75 4.49 4.76 4aahA1 SER 505 HB2 0.13 0.04 -0.29 -0.04 3.95 3.79 4aahA1 SER 505 HB3 0.22 -0.19 -0.10 -0.04 3.93 3.82 4aahA1 GLY 506 H 0.03 0.16 0.04 -0.55 8.43 8.12 4aahA1 GLY 506 HA2 0.07 -0.10 0.30 -0.51 4.01 3.76 4aahA1 GLY 506 HA3 0.04 0.28 0.24 -0.51 4.01 4.06 4aahA1 GLY 507 H 0.15 0.61 0.12 -0.55 8.43 8.77 4aahA1 GLY 507 HA2 0.19 0.14 0.65 -0.51 4.01 4.49 4aahA1 GLY 507 HA3 0.20 0.09 0.20 -0.51 4.01 3.99 4aahA1 ILE 508 H 0.22 0.32 -0.05 -0.55 8.25 8.20 4aahA1 ILE 508 HA 0.35 0.09 0.66 -0.75 4.18 4.53 4aahA1 ILE 508 HB 0.45 -0.02 -0.01 -0.04 1.89 2.27 4aahA1 ILE 508 HG12 0.18 0.12 -0.19 -0.04 1.49 1.55 4aahA1 ILE 508 HG13 0.25 0.21 -0.50 -0.04 1.21 1.13 4aahA1 ILE 508 HG23 0.10 -0.00 -0.28 -0.04 0.93 0.71 4aahA1 ILE 508 HD13 0.18 -0.07 -0.42 -0.04 0.88 0.54 4aahA1 GLY 509 H 0.25 0.03 -0.03 -0.55 8.43 8.13 4aahA1 GLY 509 HA2 0.29 0.09 0.93 -0.51 4.01 4.81 4aahA1 GLY 509 HA3 0.26 0.33 0.39 -0.51 4.01 4.47 4aahA1 SER 510 H 0.20 0.22 0.16 -0.55 8.46 8.50 4aahA1 SER 510 HA 0.19 0.05 0.56 -0.75 4.49 4.54 4aahA1 SER 510 HB2 -0.01 0.13 0.11 -0.04 3.95 4.13 4aahA1 SER 510 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 4aahA1 PRO 511 HA 0.03 0.24 0.56 -0.51 4.44 4.76 4aahA1 PRO 511 HB2 0.05 -0.04 -0.12 -0.04 2.28 2.12 4aahA1 PRO 511 HB3 -0.01 -0.00 -0.02 -0.04 2.02 1.94 4aahA1 PRO 511 HG2 0.31 0.01 -0.39 -0.04 2.03 1.92 4aahA1 PRO 511 HG3 0.20 -0.02 -0.14 -0.04 2.03 2.03 4aahA1 PRO 511 HD2 0.30 0.14 0.00 -0.04 3.68 4.08 4aahA1 PRO 511 HD3 0.24 0.09 0.11 -0.04 3.65 4.06 4aahA1 MET 512 H -0.25 0.47 0.42 -0.55 8.47 8.57 4aahA1 MET 512 HA -1.13 0.16 0.72 -0.75 4.52 3.52 4aahA1 MET 512 HB2 -2.11 -0.01 0.15 -0.04 2.15 0.14 4aahA1 MET 512 HB3 -0.77 0.14 -0.00 -0.04 2.03 1.36 4aahA1 MET 512 HG2 -0.30 0.15 -0.02 -0.04 2.63 2.42 4aahA1 MET 512 HG3 -0.24 0.03 0.05 -0.04 2.56 2.36 4aahA1 MET 512 HE3 -0.31 0.03 -0.22 -0.04 2.10 1.55 4aahA1 THR 513 H -1.14 0.35 0.24 -0.55 8.28 7.19 4aahA1 THR 513 HA -0.30 0.27 0.94 -0.75 4.39 4.54 4aahA1 THR 513 HB -0.40 -0.02 -0.14 -0.04 4.32 3.72 4aahA1 THR 513 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.04 4aahA1 TYR 514 H -0.27 0.57 0.42 -0.55 8.29 8.46 4aahA1 TYR 514 HA 0.09 0.15 0.55 -0.75 4.56 4.60 4aahA1 TYR 514 HB2 0.09 0.28 0.25 -0.04 3.06 3.64 4aahA1 TYR 514 HB3 0.03 0.06 -0.13 -0.04 2.98 2.90 4aahA1 TYR 514 HD2 -0.01 0.06 -0.37 -0.04 7.15 6.78 4aahA1 TYR 514 HE2 -0.17 -0.02 -0.26 -0.04 6.85 6.35 4aahA1 SER 515 H 0.30 0.72 0.40 -0.55 8.46 9.34 4aahA1 SER 515 HA 0.08 0.35 1.02 -0.75 4.49 5.19 4aahA1 SER 515 HB2 0.10 -0.10 0.02 -0.04 3.95 3.93 4aahA1 SER 515 HB3 0.12 0.02 -0.11 -0.04 3.93 3.92 4aahA1 PHE 516 H 0.28 0.66 0.21 -0.55 8.34 8.94 4aahA1 PHE 516 HA 0.14 0.07 0.66 -0.75 4.62 4.73 4aahA1 PHE 516 HB2 0.26 0.13 -0.13 -0.04 3.15 3.36 4aahA1 PHE 516 HB3 0.22 0.04 -0.04 -0.04 3.06 3.24 4aahA1 PHE 516 HD2 0.08 0.04 -0.04 -0.04 7.28 7.32 4aahA1 PHE 516 HE2 0.00 0.00 -0.07 -0.04 7.38 7.27 4aahA1 PHE 516 HZ -0.02 -0.03 -0.18 -0.04 7.32 7.05 4aahA1 LYS 517 H -0.42 0.17 0.08 -0.55 8.42 7.70 4aahA1 LYS 517 HA -0.27 0.03 0.32 -0.75 4.32 3.64 4aahA1 LYS 517 HB2 -0.32 0.14 0.05 -0.04 1.87 1.70 4aahA1 LYS 517 HB3 -0.24 0.02 0.16 -0.04 1.79 1.69 4aahA1 LYS 517 HG2 -1.95 -0.04 -0.13 -0.04 1.46 -0.70 4aahA1 LYS 517 HG3 -0.42 0.06 -0.03 -0.04 1.46 1.02 4aahA1 LYS 517 HD2 -0.27 0.02 -0.01 -0.04 1.69 1.39 4aahA1 LYS 517 HD3 -0.24 0.01 0.02 -0.04 1.68 1.43 4aahA1 LYS 517 HE2 -0.26 -0.01 0.05 -0.04 2.99 2.73 4aahA1 LYS 517 HE3 -0.78 -0.04 0.03 -0.04 2.99 2.17 4aahA1 GLY 518 H -0.05 0.04 -0.22 -0.55 8.43 7.66 4aahA1 GLY 518 HA2 -0.02 -0.03 0.21 -0.51 4.01 3.65 4aahA1 GLY 518 HA3 -0.04 0.07 0.31 -0.51 4.01 3.85 4aahA1 LYS 519 H 0.04 0.42 -0.38 -0.55 8.42 7.94 4aahA1 LYS 519 HA -0.13 0.13 1.00 -0.75 4.32 4.57 4aahA1 LYS 519 HB2 0.01 0.15 -0.04 -0.04 1.87 1.95 4aahA1 LYS 519 HB3 -0.22 -0.01 -0.04 -0.04 1.79 1.48 4aahA1 LYS 519 HG2 -0.30 -0.07 0.08 -0.04 1.46 1.13 4aahA1 LYS 519 HG3 -0.11 0.04 0.05 -0.04 1.46 1.40 4aahA1 LYS 519 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 4aahA1 LYS 519 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.60 4aahA1 LYS 519 HE2 -0.18 0.00 -0.05 -0.04 2.99 2.72 4aahA1 LYS 519 HE3 -0.19 -0.10 0.03 -0.04 2.99 2.69 4aahA1 GLN 520 H -0.24 0.11 0.15 -0.55 8.47 7.94 4aahA1 GLN 520 HA -0.18 0.28 0.85 -0.75 4.36 4.56 4aahA1 GLN 520 HB2 -0.14 -0.11 0.04 -0.04 2.15 1.91 4aahA1 GLN 520 HB3 -0.22 -0.07 0.08 -0.04 2.02 1.77 4aahA1 GLN 520 HG2 -0.29 0.13 -0.33 -0.04 2.40 1.87 4aahA1 GLN 520 HG3 -0.16 0.04 -0.02 -0.04 2.39 2.21 4aahA1 GLN 520 HE21 -0.10 0.11 -0.06 -0.04 6.97 6.88 4aahA1 GLN 520 HE22 -0.18 0.06 -0.07 -0.04 7.69 7.45 4aahA1 TYR 521 H -0.36 0.76 0.44 -0.55 8.29 8.58 4aahA1 TYR 521 HA -0.33 0.29 1.01 -0.75 4.56 4.77 4aahA1 TYR 521 HB2 -1.49 -0.05 -0.06 -0.04 3.06 1.43 4aahA1 TYR 521 HB3 -0.45 0.03 -0.06 -0.04 2.98 2.45 4aahA1 TYR 521 HD2 -0.29 0.06 -0.19 -0.04 7.15 6.68 4aahA1 TYR 521 HE2 0.11 0.04 -0.11 -0.04 6.85 6.86 4aahA1 ILE 522 H -0.25 0.42 0.22 -0.55 8.25 8.09 4aahA1 ILE 522 HA -0.44 0.27 0.99 -0.75 4.18 4.24 4aahA1 ILE 522 HB -0.52 -0.07 0.03 -0.04 1.89 1.29 4aahA1 ILE 522 HG12 -0.75 -0.08 -0.24 -0.04 1.49 0.38 4aahA1 ILE 522 HG13 -2.11 -0.02 -0.15 -0.04 1.21 -1.11 4aahA1 ILE 522 HG23 -0.66 0.03 -0.16 -0.04 0.93 0.11 4aahA1 ILE 522 HD13 -1.06 0.02 -0.11 -0.04 0.88 -0.31 4aahA1 GLY 523 H -0.22 0.66 0.26 -0.55 8.43 8.58 4aahA1 GLY 523 HA2 -0.08 0.22 0.97 -0.51 4.01 4.60 4aahA1 GLY 523 HA3 -0.08 0.01 0.24 -0.51 4.01 3.67 4aahA1 SER 524 H 0.03 0.62 0.33 -0.55 8.46 8.89 4aahA1 SER 524 HA 0.09 0.13 0.71 -0.75 4.49 4.67 4aahA1 SER 524 HB2 0.14 -0.03 -0.29 -0.04 3.95 3.72 4aahA1 SER 524 HB3 0.26 -0.04 -0.05 -0.04 3.93 4.06 4aahA1 MET 525 H 0.14 0.17 0.10 -0.55 8.47 8.33 4aahA1 MET 525 HA 0.02 0.19 0.73 -0.75 4.52 4.71 4aahA1 MET 525 HB2 0.16 -0.02 -0.00 -0.04 2.15 2.25 4aahA1 MET 525 HB3 0.08 0.04 0.10 -0.04 2.03 2.21 4aahA1 MET 525 HG2 0.14 -0.02 -0.08 -0.04 2.63 2.63 4aahA1 MET 525 HG3 0.14 0.14 -0.34 -0.04 2.56 2.45 4aahA1 MET 525 HE3 0.01 0.05 -0.04 -0.04 2.10 2.08 4aahA1 TYR 526 H -0.26 0.57 0.40 -0.55 8.29 8.44 4aahA1 TYR 526 HA 0.09 0.14 0.46 -0.75 4.56 4.49 4aahA1 TYR 526 HB2 0.04 0.16 0.03 -0.04 3.06 3.25 4aahA1 TYR 526 HB3 0.08 0.08 -0.18 -0.04 2.98 2.92 4aahA1 TYR 526 HD2 0.01 0.05 -0.29 -0.04 7.15 6.88 4aahA1 TYR 526 HE2 -0.04 0.01 -0.27 -0.04 6.85 6.51 4aahA1 GLY 527 H 0.19 0.59 -0.18 -0.55 8.43 8.48 4aahA1 GLY 527 HA2 0.09 -0.12 0.17 -0.51 4.01 3.65 4aahA1 GLY 527 HA3 0.01 0.29 0.60 -0.51 4.01 4.40 4aahA1 VAL 528 H 0.07 0.09 0.03 -0.55 8.24 7.88 4aahA1 VAL 528 HA 0.07 0.05 0.24 -0.75 4.13 3.73 4aahA1 VAL 528 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 4aahA1 VAL 528 HG13 -0.02 0.01 -0.30 -0.04 0.97 0.63 4aahA1 VAL 528 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 4aahA1 GLY 529 H -0.02 0.30 0.05 -0.55 8.43 8.21 4aahA1 GLY 529 HA2 -0.03 0.08 0.24 -0.51 4.01 3.79 4aahA1 GLY 529 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 4aahA1 GLY 530 H 0.09 0.02 0.09 -0.55 8.43 8.08 4aahA1 GLY 530 HA2 0.18 0.24 0.38 -0.51 4.01 4.30 4aahA1 GLY 530 HA3 0.14 0.13 0.47 -0.51 4.01 4.24 4aahA1 TRP 531 H 0.37 0.16 0.16 -0.55 7.97 8.11 4aahA1 TRP 531 HA -0.01 0.02 0.30 -0.75 4.62 4.18 4aahA1 TRP 531 HB2 0.22 -0.00 0.16 -0.04 3.23 3.57 4aahA1 TRP 531 HB3 -0.04 0.06 0.08 -0.04 3.23 3.29 4aahA1 TRP 531 HD1 0.04 -0.09 0.12 -0.04 7.22 7.24 4aahA1 TRP 531 HE1 0.14 0.24 0.00 -0.04 10.20 10.54 4aahA1 TRP 531 HE3 0.51 -0.00 0.03 -0.04 7.59 8.09 4aahA1 TRP 531 HZ2 0.45 0.08 -0.03 -0.04 7.44 7.90 4aahA1 TRP 531 HZ3 0.37 0.23 -0.05 -0.04 7.13 7.64 4aahA1 TRP 531 HH2 0.31 0.06 -0.18 -0.04 7.19 7.33 4aahA1 PRO 532 HA -1.02 0.09 0.42 -0.51 4.44 3.42 4aahA1 PRO 532 HB2 -0.80 0.06 -0.08 -0.04 2.28 1.42 4aahA1 PRO 532 HB3 -1.62 0.00 0.05 -0.04 2.02 0.41 4aahA1 PRO 532 HG2 -1.89 0.07 0.02 -0.04 2.03 0.19 4aahA1 PRO 532 HG3 -2.36 0.05 0.03 -0.04 2.03 -0.29 4aahA1 PRO 532 HD2 -0.64 0.19 -0.16 -0.04 3.68 3.02 4aahA1 PRO 532 HD3 -0.89 0.02 0.14 -0.04 3.65 2.88 4aahA1 GLY 533 H -0.24 0.38 -0.58 -0.55 8.43 7.44 4aahA1 GLY 533 HA2 -0.11 0.14 0.57 -0.51 4.01 4.10 4aahA1 GLY 533 HA3 -0.10 0.00 0.14 -0.51 4.01 3.55 4aahA1 VAL 534 H 0.05 0.48 -0.45 -0.55 8.24 7.78 4aahA1 VAL 534 HA 0.27 0.04 0.42 -0.75 4.13 4.11 4aahA1 VAL 534 HB 0.26 -0.04 -0.00 -0.04 2.12 2.29 4aahA1 VAL 534 HG13 0.25 0.04 -0.08 -0.04 0.97 1.13 4aahA1 VAL 534 HG23 0.23 0.07 -0.00 -0.04 0.95 1.21 4aahA1 GLY 535 H 0.10 0.24 -0.24 -0.55 8.43 7.99 4aahA1 GLY 535 HA2 0.12 -0.02 0.37 -0.51 4.01 3.97 4aahA1 GLY 535 HA3 0.10 0.20 0.22 -0.51 4.01 4.02 4aahA1 LEU 536 H 0.04 0.10 -0.19 -0.55 8.37 7.78 4aahA1 LEU 536 HA 0.02 0.12 0.48 -0.75 4.35 4.21 4aahA1 LEU 536 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 4aahA1 LEU 536 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.58 4aahA1 LEU 536 HG -0.04 -0.01 -0.30 -0.04 1.64 1.26 4aahA1 LEU 536 HD13 -0.01 -0.01 0.12 -0.04 0.93 0.99 4aahA1 LEU 536 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 4aahA1 VAL 537 H -0.03 0.48 -0.29 -0.55 8.24 7.85 4aahA1 VAL 537 HA -0.20 0.09 0.62 -0.75 4.13 3.89 4aahA1 VAL 537 HB -0.21 0.13 0.11 -0.04 2.12 2.11 4aahA1 VAL 537 HG13 -1.04 -0.04 -0.06 -0.04 0.97 -0.21 4aahA1 VAL 537 HG23 -0.11 -0.06 0.03 -0.04 0.95 0.76 4aahA1 PHE 538 H 0.09 0.48 -0.13 -0.55 8.34 8.22 4aahA1 PHE 538 HA 0.01 0.21 0.98 -0.75 4.62 5.07 4aahA1 PHE 538 HB2 0.01 0.03 0.00 -0.04 3.15 3.14 4aahA1 PHE 538 HB3 -0.00 -0.03 0.09 -0.04 3.06 3.08 4aahA1 PHE 538 HD2 0.00 0.10 0.04 -0.04 7.28 7.39 4aahA1 PHE 538 HE2 -0.00 -0.05 -0.04 -0.04 7.38 7.24 4aahA1 PHE 538 HZ -0.01 -0.13 -0.02 -0.04 7.32 7.13 4aahA1 ASP 539 H 0.05 0.23 -0.24 -0.55 8.40 7.89 4aahA1 ASP 539 HA 0.04 0.07 0.33 -0.75 4.63 4.32 4aahA1 ASP 539 HB2 0.07 0.41 0.06 -0.04 2.71 3.20 4aahA1 ASP 539 HB3 0.04 -0.10 0.26 -0.04 2.70 2.87 4aahA1 LEU 540 H 0.09 0.50 0.27 -0.55 8.37 8.68 4aahA1 LEU 540 HA 0.06 0.06 0.73 -0.75 4.35 4.45 4aahA1 LEU 540 HB2 0.11 -0.06 0.03 -0.04 1.64 1.67 4aahA1 LEU 540 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.59 4aahA1 LEU 540 HG 0.05 -0.14 -0.07 -0.04 1.64 1.44 4aahA1 LEU 540 HD13 0.04 0.06 -0.11 -0.04 0.93 0.89 4aahA1 LEU 540 HD23 0.16 -0.02 -0.23 -0.04 0.89 0.75 4aahA1 THR 541 H 0.04 -0.05 0.17 -0.55 8.28 7.89 4aahA1 THR 541 HA 0.05 0.23 0.70 -0.75 4.39 4.62 4aahA1 THR 541 HB 0.03 0.01 0.02 -0.04 4.32 4.35 4aahA1 THR 541 HG23 0.03 0.03 -0.19 -0.04 1.22 1.05 4aahA1 ASP 542 H 0.04 -0.11 0.15 -0.55 8.40 7.93 4aahA1 ASP 542 HA 0.03 0.22 0.55 -0.75 4.63 4.68 4aahA1 ASP 542 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 4aahA1 ASP 542 HB3 0.02 -0.11 0.13 -0.04 2.70 2.70 4aahA1 PRO 543 HA 0.07 0.05 0.29 -0.51 4.44 4.34 4aahA1 PRO 543 HB2 0.06 0.07 0.07 -0.04 2.28 2.44 4aahA1 PRO 543 HB3 0.05 0.11 0.16 -0.04 2.02 2.30 4aahA1 PRO 543 HG2 0.04 -0.01 0.14 -0.04 2.03 2.15 4aahA1 PRO 543 HG3 0.04 0.11 0.12 -0.04 2.03 2.25 4aahA1 PRO 543 HD2 0.03 0.02 0.28 -0.04 3.68 3.97 4aahA1 PRO 543 HD3 0.04 0.38 0.32 -0.04 3.65 4.35 4aahA1 SER 544 H 0.04 0.07 -0.17 -0.55 8.46 7.86 4aahA1 SER 544 HA 0.07 0.31 0.61 -0.75 4.49 4.72 4aahA1 SER 544 HB2 0.04 0.09 0.08 -0.04 3.95 4.11 4aahA1 SER 544 HB3 0.02 -0.07 0.07 -0.04 3.93 3.91 4aahA1 ALA 545 H 0.04 0.12 -0.41 -0.55 8.40 7.61 4aahA1 ALA 545 HA 0.00 0.05 0.44 -0.75 4.34 4.08 4aahA1 ALA 545 HB3 0.02 0.05 0.09 -0.04 1.41 1.54 4aahA1 GLY 546 H -0.01 0.19 0.17 -0.55 8.43 8.23 4aahA1 GLY 546 HA2 0.05 0.13 0.34 -0.51 4.01 4.01 4aahA1 GLY 546 HA3 0.16 0.04 0.41 -0.51 4.01 4.11 4aahA1 LEU 547 H 0.03 0.08 -0.02 -0.55 8.37 7.92 4aahA1 LEU 547 HA 0.07 0.07 0.30 -0.75 4.35 4.04 4aahA1 LEU 547 HB2 0.57 0.11 -0.18 -0.04 1.64 2.10 4aahA1 LEU 547 HB3 0.50 0.03 0.16 -0.04 1.64 2.29 4aahA1 LEU 547 HG -0.16 -0.10 0.02 -0.04 1.64 1.35 4aahA1 LEU 547 HD13 -0.36 0.02 -0.03 -0.04 0.93 0.52 4aahA1 LEU 547 HD23 -0.62 0.01 0.07 -0.04 0.89 0.31 4aahA1 GLY 548 H 0.16 0.25 -0.80 -0.55 8.43 7.49 4aahA1 GLY 548 HA2 0.12 0.17 0.35 -0.51 4.01 4.14 4aahA1 GLY 548 HA3 0.16 0.08 0.56 -0.51 4.01 4.30 4aahA1 ALA 549 H 0.25 0.49 -0.34 -0.55 8.40 8.26 4aahA1 ALA 549 HA 0.05 0.01 0.41 -0.75 4.34 4.05 4aahA1 ALA 549 HB3 -0.05 0.01 0.07 -0.04 1.41 1.41 4aahA1 VAL 550 H 0.14 0.40 -0.15 -0.55 8.24 8.09 4aahA1 VAL 550 HA 0.15 -0.06 0.27 -0.75 4.13 3.73 4aahA1 VAL 550 HB 0.10 0.26 -0.07 -0.04 2.12 2.37 4aahA1 VAL 550 HG13 0.08 -0.05 -0.61 -0.04 0.97 0.35 4aahA1 VAL 550 HG23 0.11 -0.08 -0.23 -0.04 0.95 0.72 4aahA1 GLY 551 H 0.10 0.53 -0.06 -0.55 8.43 8.46 4aahA1 GLY 551 HA2 0.07 -0.00 0.38 -0.51 4.01 3.95 4aahA1 GLY 551 HA3 0.08 0.05 0.38 -0.51 4.01 4.02 4aahA1 ALA 552 H 0.08 0.20 -0.17 -0.55 8.40 7.96 4aahA1 ALA 552 HA -0.07 0.07 0.39 -0.75 4.34 3.97 4aahA1 ALA 552 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 4aahA1 PHE 553 H 0.28 0.51 -0.11 -0.55 8.34 8.46 4aahA1 PHE 553 HA 0.22 0.08 0.75 -0.75 4.62 4.92 4aahA1 PHE 553 HB2 0.02 0.12 0.18 -0.04 3.15 3.43 4aahA1 PHE 553 HB3 0.04 -0.13 0.23 -0.04 3.06 3.15 4aahA1 PHE 553 HD2 0.08 0.10 0.05 -0.04 7.28 7.47 4aahA1 PHE 553 HE2 0.08 -0.11 0.01 -0.04 7.38 7.32 4aahA1 PHE 553 HZ 0.06 -0.02 0.00 -0.04 7.32 7.32 4aahA1 ARG 554 H 0.10 0.48 -0.38 -0.55 8.46 8.11 4aahA1 ARG 554 HA 0.12 0.04 0.32 -0.75 4.34 4.06 4aahA1 ARG 554 HB2 0.08 -0.07 0.06 -0.04 1.90 1.93 4aahA1 ARG 554 HB3 0.08 0.13 0.16 -0.04 1.80 2.12 4aahA1 ARG 554 HG2 0.05 0.18 0.15 -0.04 1.67 2.02 4aahA1 ARG 554 HG3 0.08 -0.10 0.04 -0.04 1.67 1.65 4aahA1 ARG 554 HD2 0.05 -0.06 0.03 -0.04 3.22 3.20 4aahA1 ARG 554 HD3 0.04 0.07 0.10 -0.04 3.22 3.39 4aahA1 GLU 555 H 0.17 0.19 -0.12 -0.55 8.60 8.30 4aahA1 GLU 555 HA 0.19 0.10 0.39 -0.75 4.29 4.22 4aahA1 GLU 555 HB2 0.27 0.05 0.01 -0.04 2.09 2.38 4aahA1 GLU 555 HB3 0.38 -0.01 0.01 -0.04 1.99 2.33 4aahA1 GLU 555 HG2 0.12 -0.01 0.01 -0.04 2.34 2.42 4aahA1 GLU 555 HG3 0.07 0.06 0.05 -0.04 2.34 2.48 4aahA1 LEU 556 H 0.24 0.51 -0.36 -0.55 8.37 8.21 4aahA1 LEU 556 HA -0.30 0.01 0.39 -0.75 4.35 3.70 4aahA1 LEU 556 HB2 0.11 0.21 0.14 -0.04 1.64 2.06 4aahA1 LEU 556 HB3 -0.03 0.01 0.01 -0.04 1.64 1.58 4aahA1 LEU 556 HG -0.33 -0.04 -0.03 -0.04 1.64 1.20 4aahA1 LEU 556 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 4aahA1 LEU 556 HD23 -0.78 -0.02 -0.13 -0.04 0.89 -0.08 4aahA1 GLN 557 H 0.09 0.27 -0.17 -0.55 8.47 8.11 4aahA1 GLN 557 HA 0.03 0.12 0.47 -0.75 4.36 4.22 4aahA1 GLN 557 HB2 0.07 0.02 0.15 -0.04 2.15 2.35 4aahA1 GLN 557 HB3 0.08 0.06 0.04 -0.04 2.02 2.15 4aahA1 GLN 557 HG2 0.03 -0.00 0.07 -0.04 2.40 2.46 4aahA1 GLN 557 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 4aahA1 GLN 557 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 4aahA1 GLN 557 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 4aahA1 ASN 558 H 0.17 0.40 -0.42 -0.55 8.53 8.14 4aahA1 ASN 558 HA -0.01 0.13 0.70 -0.75 4.76 4.83 4aahA1 ASN 558 HB2 -0.00 0.06 0.07 -0.04 2.88 2.96 4aahA1 ASN 558 HB3 -0.07 -0.04 0.16 -0.04 2.79 2.81 4aahA1 ASN 558 HD21 0.08 -0.02 -0.03 -0.04 7.03 7.01 4aahA1 ASN 558 HD22 0.13 0.03 0.05 -0.04 7.74 7.91 4aahA1 HIS 559 H 0.13 0.35 -0.22 -0.55 8.41 8.12 4aahA1 HIS 559 HA 0.03 0.16 1.00 -0.75 4.63 5.07 4aahA1 HIS 559 HB2 -0.04 0.07 0.15 -0.04 3.26 3.39 4aahA1 HIS 559 HB3 0.05 -0.02 0.12 -0.04 3.20 3.31 4aahA1 HIS 559 HD2 0.16 -0.02 0.02 -0.04 6.97 7.08 4aahA1 HIS 559 HE1 0.17 -0.04 -0.06 -0.04 7.75 7.78 4aahA1 THR 560 H 0.04 0.33 0.25 -0.55 8.28 8.35 4aahA1 THR 560 HA -0.01 0.16 0.70 -0.75 4.39 4.49 4aahA1 THR 560 HB -0.00 0.09 -0.36 -0.04 4.32 4.00 4aahA1 THR 560 HG23 -0.05 0.06 -0.13 -0.04 1.22 1.06 4aahA1 GLN 561 H -0.01 0.33 0.27 -0.55 8.47 8.50 4aahA1 GLN 561 HA -0.01 0.13 0.79 -0.75 4.36 4.52 4aahA1 GLN 561 HB2 -0.01 0.11 0.03 -0.04 2.15 2.23 4aahA1 GLN 561 HB3 -0.01 -0.10 0.16 -0.04 2.02 2.03 4aahA1 GLN 561 HG2 -0.01 -0.05 -0.28 -0.04 2.40 2.02 4aahA1 GLN 561 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 4aahA1 GLN 561 HE21 0.00 -0.00 0.09 -0.04 6.97 7.03 4aahA1 GLN 561 HE22 -0.00 0.00 -0.14 -0.04 7.69 7.51 4aahA1 MET 562 H -0.01 0.11 0.14 -0.55 8.47 8.16 4aahA1 MET 562 HA 0.01 0.07 0.40 -0.75 4.52 4.25 4aahA1 MET 562 HB2 -0.01 0.02 0.14 -0.04 2.15 2.25 4aahA1 MET 562 HB3 0.00 -0.08 0.20 -0.04 2.03 2.11 4aahA1 MET 562 HG2 -0.03 0.10 0.03 -0.04 2.63 2.69 4aahA1 MET 562 HG3 -0.04 0.05 0.03 -0.04 2.56 2.56 4aahA1 MET 562 HE3 -0.07 0.04 0.08 -0.04 2.10 2.11 4aahA1 GLY 563 H 0.03 0.44 0.33 -0.55 8.43 8.68 4aahA1 GLY 563 HA2 0.03 0.07 0.36 -0.51 4.01 3.97 4aahA1 GLY 563 HA3 0.12 0.03 0.27 -0.51 4.01 3.92 4aahA1 GLY 564 H -0.11 0.09 -0.02 -0.55 8.43 7.84 4aahA1 GLY 564 HA2 -1.13 0.25 0.69 -0.51 4.01 3.31 4aahA1 GLY 564 HA3 -0.55 0.29 0.52 -0.51 4.01 3.77 4aahA1 GLY 565 H -0.95 0.61 0.37 -0.55 8.43 7.90 4aahA1 GLY 565 HA2 -0.29 0.01 0.42 -0.51 4.01 3.64 4aahA1 GLY 565 HA3 -0.54 0.12 0.74 -0.51 4.01 3.82 4aahA1 LEU 566 H 0.00 0.74 0.41 -0.55 8.37 8.97 4aahA1 LEU 566 HA 0.01 0.32 0.97 -0.75 4.35 4.91 4aahA1 LEU 566 HB2 0.03 0.01 -0.15 -0.04 1.64 1.49 4aahA1 LEU 566 HB3 0.13 -0.04 0.01 -0.04 1.64 1.70 4aahA1 LEU 566 HG -0.24 0.02 -0.54 -0.04 1.64 0.85 4aahA1 LEU 566 HD13 -0.06 0.02 -0.19 -0.04 0.93 0.67 4aahA1 LEU 566 HD23 -0.19 -0.01 -0.25 -0.04 0.89 0.40 4aahA1 MET 567 H 0.07 0.68 0.34 -0.55 8.47 9.02 4aahA1 MET 567 HA -0.23 0.19 1.14 -0.75 4.52 4.86 4aahA1 MET 567 HB2 0.09 0.01 0.02 -0.04 2.15 2.22 4aahA1 MET 567 HB3 -0.58 0.02 0.02 -0.04 2.03 1.45 4aahA1 MET 567 HG2 0.05 0.03 -0.18 -0.04 2.63 2.49 4aahA1 MET 567 HG3 0.05 -0.00 -0.14 -0.04 2.56 2.42 4aahA1 MET 567 HE3 -0.35 0.01 -0.01 -0.04 2.10 1.71 4aahA1 VAL 568 H -0.76 0.57 0.38 -0.55 8.24 7.88 4aahA1 VAL 568 HA -0.35 0.29 0.97 -0.75 4.13 4.29 4aahA1 VAL 568 HB -1.47 -0.04 0.03 -0.04 2.12 0.60 4aahA1 VAL 568 HG13 -0.28 0.01 -0.20 -0.04 0.97 0.46 4aahA1 VAL 568 HG23 -1.22 -0.01 -0.27 -0.04 0.95 -0.59 4aahA1 PHE 569 H -0.06 0.57 0.36 -0.55 8.34 8.66 4aahA1 PHE 569 HA -0.14 0.17 0.90 -0.75 4.62 4.80 4aahA1 PHE 569 HB2 -0.29 -0.05 -0.03 -0.04 3.15 2.74 4aahA1 PHE 569 HB3 -0.19 0.04 -0.08 -0.04 3.06 2.79 4aahA1 PHE 569 HD2 -0.07 0.09 -0.32 -0.04 7.28 6.93 4aahA1 PHE 569 HE2 -0.61 0.03 -0.19 -0.04 7.38 6.56 4aahA1 PHE 569 HZ -0.01 0.02 -0.19 -0.04 7.32 7.10 4aahA1 SER 570 H 0.01 0.71 0.37 -0.55 8.46 9.00 4aahA1 SER 570 HA -0.28 0.07 0.42 -0.75 4.49 3.95 4aahA1 SER 570 HB2 -0.58 0.01 0.21 -0.04 3.95 3.55 4aahA1 SER 570 HB3 -0.47 0.15 0.01 -0.04 3.93 3.58 4aahA1 LEU 571 H -0.21 0.19 0.07 -0.55 8.37 7.87 4aahA1 LEU 571 HA -0.06 0.27 0.36 -0.75 4.35 4.17 4aahA1 LEU 571 HB2 -0.14 -0.04 0.09 -0.04 1.64 1.51 4aahA1 LEU 571 HB3 -0.08 0.04 0.05 -0.04 1.64 1.61 4aahA1 LEU 571 HG -0.05 0.05 -0.04 -0.04 1.64 1.55 4aahA1 LEU 571 HD13 -0.09 0.02 -0.29 -0.04 0.93 0.53 4aahA1 LEU 571 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65