============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TRP 15 1.040 -18.177 26.950 -33.669 -99.200 -91.000 TRP6 15 1.020 -19.288 25.028 -34.476 -99.200 -91.000 TYR 20 0.840 -6.032 19.355 -32.910 -99.200 -91.000 PHE 25 1.000 -9.457 11.298 -31.747 -99.200 -91.000 PHE 49 1.000 3.739 31.503 -28.217 -99.200 -91.000 HIS 54 0.900 3.516 23.908 -35.174 -99.200 -91.000 PHE 55 1.000 -6.956 24.925 -34.592 -99.200 -91.000 PHE 56 1.000 -5.860 28.765 -38.301 -99.200 -91.000 TYR 58 0.840 -3.998 17.532 -36.138 -99.200 -91.000 TRP 66 1.040 -5.659 30.240 -41.775 -99.200 -91.000 TRP6 66 1.020 -5.625 31.881 -40.077 -99.200 -91.000 TYR 74 0.840 1.029 37.872 -42.956 -99.200 -91.000 PHE 80 1.000 5.421 44.147 -24.584 -99.200 -91.000 TRP 83 1.040 4.660 48.576 -21.576 -99.200 -91.000 TRP6 83 1.020 3.336 47.255 -20.115 -99.200 -91.000 TYR 89 0.840 9.807 52.134 -30.774 -99.200 -91.000 PHE 90 1.000 10.443 46.290 -24.691 -99.200 -91.000 TYR 91 0.840 9.174 46.678 -32.984 -99.200 -91.000 HIS 92 0.900 8.112 38.638 -26.637 -99.200 -91.000 PHE 94 1.000 5.264 35.741 -31.951 -99.200 -91.000 PHE 103 1.000 29.332 32.535 -23.706 -99.200 -91.000 TRP 108 1.040 28.631 36.613 -28.637 -99.200 -91.000 TRP6 108 1.020 30.914 36.826 -28.033 -99.200 -91.000 TRP 109 1.040 22.917 44.991 -27.768 -99.200 -91.000 TRP6 109 1.020 21.937 45.775 -25.760 -99.200 -91.000 PHE 116 1.000 17.931 41.887 -27.005 -99.200 -91.000 TYR 121 0.840 15.375 39.181 -31.187 -99.200 -91.000 HIS 124 0.900 14.007 47.102 -33.746 -99.200 -91.000 PHE 141 1.000 11.440 36.857 -42.398 -99.200 -91.000 PHE 149 1.000 14.012 34.501 -39.301 -99.200 -91.000 TYR 151 0.840 4.411 34.286 -40.573 -99.200 -91.000 TYR 153 0.840 -1.101 33.504 -39.136 -99.200 -91.000 HIS 154 0.900 -1.799 41.455 -35.385 -99.200 -91.000 PHE 155 1.000 -7.389 34.778 -35.312 -99.200 -91.000 TYR 163 0.840 -12.004 29.211 -42.585 -99.200 -91.000 TYR 167 0.840 -11.655 21.896 -40.896 -99.200 -91.000 HIS 175 0.900 -24.439 25.161 -35.162 -99.200 -91.000 HIS 182 0.900 -30.789 20.026 -14.576 -99.200 -91.000 TRP 190 1.040 -18.109 10.605 -13.166 -99.200 -91.000 TRP6 190 1.020 -16.663 9.732 -14.829 -99.200 -91.000 HIS 195 0.900 -31.720 17.638 -18.726 -99.200 -91.000 HIS 199 0.900 -32.919 22.135 -30.721 -99.200 -91.000 PHE 207 1.000 -21.886 15.562 -21.342 -99.200 -91.000 PHE 213 1.000 -13.856 35.854 -19.093 -99.200 -91.000 PHE 226 1.000 -10.966 31.186 -12.269 -99.200 -91.000 PHE 229 1.000 -3.607 32.836 -12.201 -99.200 -91.000 TYR 254 0.840 4.505 46.868 -35.162 -99.200 -91.000 TRP 264 1.040 -2.047 45.802 -20.859 -99.200 -91.000 TRP6 264 1.020 -2.368 44.875 -23.024 -99.200 -91.000 TRP 266 1.040 -6.540 45.252 -28.159 -99.200 -91.000 TRP6 266 1.020 -7.947 44.654 -26.369 -99.200 -91.000 PHE 271 1.000 -7.290 43.430 -46.423 -99.200 -91.000 TYR 278 0.840 -6.809 52.130 -20.071 -99.200 -91.000 TYR 280 0.840 -10.690 49.389 -16.908 -99.200 -91.000 PHE 284 1.000 -4.344 50.908 -8.368 -99.200 -91.000 HIS 309 0.900 -16.992 50.115 -20.941 -99.200 -91.000 TRP 321 1.040 -10.980 15.114 -17.778 -99.200 -91.000 TRP6 321 1.020 -9.760 14.093 -19.537 -99.200 -91.000 PHE 334 1.000 -8.583 36.354 -20.622 -99.200 -91.000 PHE 344 1.000 0.355 28.525 -25.318 -99.200 -91.000 PHE 345 1.000 -3.145 30.319 -21.327 -99.200 -91.000 HIS 348 0.900 0.040 22.526 -24.584 -99.200 -91.000 HIS 356 0.900 -2.509 14.049 -21.543 -99.200 -91.000 PHE 357 1.000 -11.154 11.521 -27.027 -99.200 -91.000 TRP 362 1.040 -14.494 7.663 -18.648 -99.200 -91.000 TRP6 362 1.020 -14.583 9.851 -19.571 -99.200 -91.000 TYR 370 0.840 -6.173 18.052 -20.412 -99.200 -91.000 HIS 376 0.900 3.620 21.978 -14.181 -99.200 -91.000 PHE 384 1.000 6.944 36.166 -20.909 -99.200 -91.000 HIS 388 0.900 5.496 40.714 -20.058 -99.200 -91.000 TYR 389 0.840 1.359 44.536 -15.447 -99.200 -91.000 TYR 399 0.840 -2.050 49.624 -13.259 -99.200 -91.000 TRP 400 1.040 1.846 52.564 -14.707 -99.200 -91.000 TRP6 400 1.020 2.284 50.466 -15.728 -99.200 -91.000 HIS 422 0.900 23.570 34.592 -14.161 -99.200 -91.000 TYR 430 0.840 6.354 27.552 -14.800 -99.200 -91.000 TYR 432 0.840 7.456 21.360 -14.483 -99.200 -91.000 TYR 433 0.840 4.628 24.257 -24.503 -99.200 -91.000 HIS 434 0.900 6.780 29.077 -19.859 -99.200 -91.000 PHE 436 1.000 4.883 33.627 -24.150 -99.200 -91.000 TYR 439 0.840 12.233 33.978 -28.856 -99.200 -91.000 TRP 441 1.040 10.468 33.340 -19.663 -99.200 -91.000 TRP6 441 1.020 9.781 33.673 -17.427 -99.200 -91.000 HIS 461 0.900 39.151 35.485 -19.210 -99.200 -91.000 PHE 471 1.000 25.724 41.961 -32.093 -99.200 -91.000 TYR 489 0.840 -4.132 47.051 -47.872 -99.200 -91.000 TYR 491 0.840 1.692 37.512 -49.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wesA1 MET 1 HA -0.05 -0.09 0.29 -0.75 4.52 3.92 2wesA1 MET 1 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.10 2wesA1 MET 1 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.96 2wesA1 MET 1 HG2 -0.05 0.18 -0.08 -0.04 2.63 2.65 2wesA1 MET 1 HG3 -0.06 -0.02 0.08 -0.04 2.56 2.52 2wesA1 MET 1 HE3 -0.12 0.03 0.05 -0.04 2.10 2.02 2wesA1 ILE 2 H -0.05 0.17 0.10 -0.55 8.25 7.92 2wesA1 ILE 2 HA 0.03 0.15 0.91 -0.75 4.18 4.51 2wesA1 ILE 2 HB 0.04 -0.15 0.07 -0.04 1.89 1.81 2wesA1 ILE 2 HG12 -0.26 0.27 -0.02 -0.04 1.49 1.44 2wesA1 ILE 2 HG13 0.10 0.04 -0.19 -0.04 1.21 1.11 2wesA1 ILE 2 HG23 -0.25 -0.02 -0.27 -0.04 0.93 0.34 2wesA1 ILE 2 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.46 2wesA1 ARG 3 H 0.05 -0.04 0.20 -0.55 8.46 8.12 2wesA1 ARG 3 HA 0.02 0.37 0.74 -0.75 4.34 4.72 2wesA1 ARG 3 HB2 0.02 0.04 -0.06 -0.04 1.90 1.86 2wesA1 ARG 3 HB3 0.03 -0.06 0.05 -0.04 1.80 1.77 2wesA1 ARG 3 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 2wesA1 ARG 3 HG3 0.00 0.08 -0.04 -0.04 1.67 1.67 2wesA1 ARG 3 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2wesA1 ARG 3 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 2wesA1 SER 4 H 0.05 -0.05 0.24 -0.55 8.46 8.14 2wesA1 SER 4 HA 0.03 0.50 1.31 -0.75 4.49 5.58 2wesA1 SER 4 HB2 -0.02 0.13 0.02 -0.04 3.95 4.04 2wesA1 SER 4 HB3 0.01 0.04 -0.10 -0.04 3.93 3.84 2wesA1 VAL 5 H 0.00 0.93 0.48 -0.55 8.24 9.10 2wesA1 VAL 5 HA -0.11 0.20 1.06 -0.75 4.13 4.54 2wesA1 VAL 5 HB 0.02 -0.00 0.10 -0.04 2.12 2.20 2wesA1 VAL 5 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 2wesA1 VAL 5 HG23 0.19 0.02 -0.18 -0.04 0.95 0.93 2wesA1 VAL 6 H -0.32 0.80 0.33 -0.55 8.24 8.51 2wesA1 VAL 6 HA -0.10 0.29 1.07 -0.75 4.13 4.63 2wesA1 VAL 6 HB -0.52 -0.03 0.00 -0.04 2.12 1.53 2wesA1 VAL 6 HG13 0.09 -0.02 -0.26 -0.04 0.97 0.74 2wesA1 VAL 6 HG23 -0.17 -0.03 -0.44 -0.04 0.95 0.27 2wesA1 ILE 7 H -0.09 0.85 0.37 -0.55 8.25 8.83 2wesA1 ILE 7 HA -0.07 0.12 1.01 -0.75 4.18 4.49 2wesA1 ILE 7 HB -0.21 -0.00 0.17 -0.04 1.89 1.81 2wesA1 ILE 7 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.24 2wesA1 ILE 7 HG13 -0.09 -0.01 -0.21 -0.04 1.21 0.86 2wesA1 ILE 7 HG23 -0.20 0.00 -0.09 -0.04 0.93 0.60 2wesA1 ILE 7 HD13 -0.12 0.04 -0.13 -0.04 0.88 0.62 2wesA1 VAL 8 H -0.04 0.60 0.35 -0.55 8.24 8.60 2wesA1 VAL 8 HA -0.05 0.25 1.07 -0.75 4.13 4.65 2wesA1 VAL 8 HB -0.02 -0.15 0.26 -0.04 2.12 2.17 2wesA1 VAL 8 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2wesA1 VAL 8 HG23 0.06 0.04 -0.11 -0.04 0.95 0.89 2wesA1 GLY 9 H -0.10 0.84 0.20 -0.55 8.43 8.82 2wesA1 GLY 9 HA2 -0.06 -0.08 0.44 -0.51 4.01 3.79 2wesA1 GLY 9 HA3 -0.09 0.22 0.70 -0.51 4.01 4.33 2wesA1 GLY 10 H -0.03 0.14 0.11 -0.55 8.43 8.10 2wesA1 GLY 10 HA2 -0.54 0.22 0.80 -0.51 4.01 3.98 2wesA1 GLY 10 HA3 0.07 0.09 0.30 -0.51 4.01 3.96 2wesA1 GLY 11 H -0.05 0.05 -0.09 -0.55 8.43 7.80 2wesA1 GLY 11 HA2 0.11 0.27 0.74 -0.51 4.01 4.62 2wesA1 GLY 11 HA3 0.01 -0.07 0.41 -0.51 4.01 3.86 2wesA1 THR 12 H 0.04 0.17 0.12 -0.55 8.28 8.07 2wesA1 THR 12 HA 0.10 0.17 0.41 -0.75 4.39 4.31 2wesA1 THR 12 HB 0.02 -0.08 0.05 -0.04 4.32 4.27 2wesA1 THR 12 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2wesA1 ALA 13 H -0.03 -0.01 -0.20 -0.55 8.40 7.61 2wesA1 ALA 13 HA -0.06 0.10 0.25 -0.75 4.34 3.88 2wesA1 ALA 13 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.30 2wesA1 GLY 14 H -0.12 -0.04 -0.22 -0.55 8.43 7.50 2wesA1 GLY 14 HA2 -0.21 0.03 0.33 -0.51 4.01 3.65 2wesA1 GLY 14 HA3 -0.37 0.33 0.25 -0.51 4.01 3.72 2wesA1 TRP 15 H -0.01 0.40 -0.32 -0.55 7.97 7.48 2wesA1 TRP 15 HA -0.00 0.09 0.33 -0.75 4.62 4.28 2wesA1 TRP 15 HB2 -0.02 0.01 0.00 -0.04 3.23 3.18 2wesA1 TRP 15 HB3 -0.01 -0.03 -0.18 -0.04 3.23 2.97 2wesA1 TRP 15 HD1 -0.02 0.09 -0.16 -0.04 7.22 7.10 2wesA1 TRP 15 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 2wesA1 TRP 15 HE3 -0.02 -0.02 -0.09 -0.04 7.59 7.41 2wesA1 TRP 15 HZ2 -0.48 -0.01 -0.08 -0.04 7.44 6.83 2wesA1 TRP 15 HZ3 -0.07 0.05 -0.11 -0.04 7.13 6.96 2wesA1 TRP 15 HH2 -0.40 0.05 -0.09 -0.04 7.19 6.71 2wesA1 MET 16 H 0.07 0.57 -0.13 -0.55 8.47 8.44 2wesA1 MET 16 HA 0.25 0.06 0.51 -0.75 4.52 4.58 2wesA1 MET 16 HB2 -0.11 0.07 0.09 -0.04 2.15 2.15 2wesA1 MET 16 HB3 -0.26 -0.03 -0.09 -0.04 2.03 1.61 2wesA1 MET 16 HG2 -0.59 0.01 -0.03 -0.04 2.63 1.99 2wesA1 MET 16 HG3 -0.14 0.05 0.02 -0.04 2.56 2.45 2wesA1 MET 16 HE3 -1.22 0.01 -0.07 -0.04 2.10 0.78 2wesA1 THR 17 H -0.01 0.49 -0.25 -0.55 8.28 7.97 2wesA1 THR 17 HA 0.04 0.02 0.28 -0.75 4.39 3.98 2wesA1 THR 17 HB -0.07 0.10 0.07 -0.04 4.32 4.38 2wesA1 THR 17 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.96 2wesA1 ALA 18 H -0.01 0.57 -0.08 -0.55 8.40 8.33 2wesA1 ALA 18 HA 0.03 0.01 0.32 -0.75 4.34 3.95 2wesA1 ALA 18 HB3 0.09 0.01 0.00 -0.04 1.41 1.46 2wesA1 SER 19 H 0.22 0.58 -0.21 -0.55 8.46 8.50 2wesA1 SER 19 HA 0.26 0.04 0.28 -0.75 4.49 4.32 2wesA1 SER 19 HB2 0.14 0.02 0.10 -0.04 3.95 4.17 2wesA1 SER 19 HB3 -0.17 -0.02 -0.06 -0.04 3.93 3.64 2wesA1 TYR 20 H 0.24 0.60 -0.14 -0.55 8.29 8.44 2wesA1 TYR 20 HA -0.05 0.04 0.39 -0.75 4.56 4.18 2wesA1 TYR 20 HB2 0.16 0.07 0.08 -0.04 3.06 3.34 2wesA1 TYR 20 HB3 -0.01 0.02 0.02 -0.04 2.98 2.97 2wesA1 TYR 20 HD2 -0.25 0.02 -0.16 -0.04 7.15 6.72 2wesA1 TYR 20 HE2 -0.40 0.01 -0.05 -0.04 6.85 6.36 2wesA1 LEU 21 H 0.09 0.64 -0.16 -0.55 8.37 8.40 2wesA1 LEU 21 HA -0.25 -0.01 0.33 -0.75 4.35 3.67 2wesA1 LEU 21 HB2 0.02 0.13 0.06 -0.04 1.64 1.82 2wesA1 LEU 21 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.49 2wesA1 LEU 21 HG 0.03 0.12 -0.01 -0.04 1.64 1.74 2wesA1 LEU 21 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.75 2wesA1 LEU 21 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2wesA1 LYS 22 H 0.03 0.45 -0.22 -0.55 8.42 8.12 2wesA1 LYS 22 HA 0.00 0.10 0.52 -0.75 4.32 4.19 2wesA1 LYS 22 HB2 0.08 0.05 0.14 -0.04 1.87 2.10 2wesA1 LYS 22 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 2wesA1 LYS 22 HG2 0.05 -0.08 -0.03 -0.04 1.46 1.36 2wesA1 LYS 22 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.37 2wesA1 LYS 22 HD2 -0.00 0.08 0.07 -0.04 1.69 1.79 2wesA1 LYS 22 HD3 0.02 0.02 0.08 -0.04 1.68 1.76 2wesA1 LYS 22 HE2 0.04 -0.16 -0.08 -0.04 2.99 2.75 2wesA1 LYS 22 HE3 0.03 -0.06 -0.15 -0.04 2.99 2.76 2wesA1 ALA 23 H -0.04 0.53 -0.11 -0.55 8.40 8.23 2wesA1 ALA 23 HA -0.10 0.02 0.37 -0.75 4.34 3.88 2wesA1 ALA 23 HB3 -0.20 0.02 0.06 -0.04 1.41 1.26 2wesA1 ALA 24 H -0.23 0.40 -0.31 -0.55 8.40 7.72 2wesA1 ALA 24 HA -0.10 0.03 0.47 -0.75 4.34 3.98 2wesA1 ALA 24 HB3 -0.63 -0.02 0.04 -0.04 1.41 0.76 2wesA1 PHE 25 H -0.10 0.50 -0.03 -0.55 8.34 8.15 2wesA1 PHE 25 HA -0.08 0.15 0.70 -0.75 4.62 4.64 2wesA1 PHE 25 HB2 -0.12 0.15 -0.06 -0.04 3.15 3.08 2wesA1 PHE 25 HB3 -0.12 -0.08 -0.16 -0.04 3.06 2.66 2wesA1 PHE 25 HD2 -0.25 0.07 -0.22 -0.04 7.28 6.84 2wesA1 PHE 25 HE2 -0.99 -0.03 -0.07 -0.04 7.38 6.24 2wesA1 PHE 25 HZ -0.39 0.06 -0.00 -0.04 7.32 6.94 2wesA1 ASP 26 H 0.01 0.46 -0.03 -0.55 8.40 8.30 2wesA1 ASP 26 HA -0.01 0.17 0.44 -0.75 4.63 4.48 2wesA1 ASP 26 HB2 -0.03 0.10 0.01 -0.04 2.71 2.76 2wesA1 ASP 26 HB3 -0.00 -0.07 0.13 -0.04 2.70 2.71 2wesA1 ASP 27 H -0.00 0.09 0.24 -0.55 8.40 8.18 2wesA1 ASP 27 HA 0.00 0.24 0.59 -0.75 4.63 4.72 2wesA1 ASP 27 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.84 2wesA1 ASP 27 HB3 -0.01 0.01 0.12 -0.04 2.70 2.77 2wesA1 ARG 28 H 0.01 0.59 -0.23 -0.55 8.46 8.28 2wesA1 ARG 28 HA -0.03 0.08 0.80 -0.75 4.34 4.44 2wesA1 ARG 28 HB2 -0.07 0.17 0.14 -0.04 1.90 2.10 2wesA1 ARG 28 HB3 -0.11 -0.07 0.21 -0.04 1.80 1.79 2wesA1 ARG 28 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.50 2wesA1 ARG 28 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 2wesA1 ARG 28 HD2 -0.05 0.02 0.04 -0.04 3.22 3.18 2wesA1 ARG 28 HD3 -0.07 -0.02 0.05 -0.04 3.22 3.14 2wesA1 ILE 29 H 0.02 0.36 -0.44 -0.55 8.25 7.64 2wesA1 ILE 29 HA 0.01 0.16 0.51 -0.75 4.18 4.11 2wesA1 ILE 29 HB 0.08 0.04 -0.21 -0.04 1.89 1.76 2wesA1 ILE 29 HG12 0.17 -0.11 -0.16 -0.04 1.49 1.35 2wesA1 ILE 29 HG13 0.10 0.05 -0.13 -0.04 1.21 1.18 2wesA1 ILE 29 HG23 0.13 0.00 -0.25 -0.04 0.93 0.76 2wesA1 ILE 29 HD13 0.13 -0.00 -0.11 -0.04 0.88 0.85 2wesA1 ASP 30 H 0.03 0.71 0.34 -0.55 8.40 8.93 2wesA1 ASP 30 HA 0.02 0.24 1.01 -0.75 4.63 5.15 2wesA1 ASP 30 HB2 0.01 -0.12 0.11 -0.04 2.71 2.68 2wesA1 ASP 30 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 2wesA1 VAL 31 H 0.03 0.33 0.18 -0.55 8.24 8.23 2wesA1 VAL 31 HA 0.00 0.25 1.09 -0.75 4.13 4.71 2wesA1 VAL 31 HB 0.04 0.04 0.04 -0.04 2.12 2.19 2wesA1 VAL 31 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 2wesA1 VAL 31 HG23 0.05 0.02 -0.29 -0.04 0.95 0.68 2wesA1 THR 32 H -0.03 0.65 0.41 -0.55 8.28 8.76 2wesA1 THR 32 HA 0.02 0.25 1.01 -0.75 4.39 4.91 2wesA1 THR 32 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 2wesA1 THR 32 HG23 -0.00 -0.02 -0.21 -0.04 1.22 0.95 2wesA1 LEU 33 H 0.02 0.82 0.30 -0.55 8.37 8.96 2wesA1 LEU 33 HA -0.14 0.27 1.08 -0.75 4.35 4.81 2wesA1 LEU 33 HB2 -0.40 -0.00 -0.07 -0.04 1.64 1.13 2wesA1 LEU 33 HB3 -0.30 0.01 0.07 -0.04 1.64 1.37 2wesA1 LEU 33 HG -0.43 0.04 -0.13 -0.04 1.64 1.08 2wesA1 LEU 33 HD13 -1.70 -0.00 -0.17 -0.04 0.93 -0.99 2wesA1 LEU 33 HD23 -0.36 -0.05 -0.52 -0.04 0.89 -0.07 2wesA1 VAL 34 H -0.08 0.71 0.34 -0.55 8.24 8.66 2wesA1 VAL 34 HA -0.04 0.37 1.06 -0.75 4.13 4.76 2wesA1 VAL 34 HB -0.02 -0.11 0.13 -0.04 2.12 2.07 2wesA1 VAL 34 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 2wesA1 VAL 34 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 2wesA1 GLU 35 H -0.01 0.74 0.37 -0.55 8.60 9.16 2wesA1 GLU 35 HA -0.00 -0.03 0.90 -0.75 4.29 4.40 2wesA1 GLU 35 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 2wesA1 GLU 35 HB3 0.03 -0.03 -0.25 -0.04 1.99 1.69 2wesA1 GLU 35 HG2 0.34 0.08 -0.06 -0.04 2.34 2.66 2wesA1 GLU 35 HG3 0.17 0.01 -0.15 -0.04 2.34 2.33 2wesA1 SER 36 H 0.02 0.04 0.20 -0.55 8.46 8.18 2wesA1 SER 36 HA 0.02 0.13 0.41 -0.75 4.49 4.30 2wesA1 SER 36 HB2 0.02 0.05 0.19 -0.04 3.95 4.17 2wesA1 SER 36 HB3 0.02 0.12 0.22 -0.04 3.93 4.25 2wesA1 GLY 37 H 0.03 0.10 0.07 -0.55 8.43 8.08 2wesA1 GLY 37 HA2 0.05 0.18 0.58 -0.51 4.01 4.31 2wesA1 GLY 37 HA3 0.04 0.06 0.28 -0.51 4.01 3.87 2wesA1 ASN 38 H 0.03 -0.16 -0.22 -0.55 8.53 7.64 2wesA1 ASN 38 HA 0.03 0.32 0.92 -0.75 4.76 5.29 2wesA1 ASN 38 HB2 0.02 0.03 0.02 -0.04 2.88 2.92 2wesA1 ASN 38 HB3 0.03 0.09 -0.11 -0.04 2.79 2.75 2wesA1 ASN 38 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 2wesA1 ASN 38 HD22 0.03 0.07 -0.15 -0.04 7.74 7.65 2wesA1 VAL 39 H 0.03 -0.09 -0.03 -0.55 8.24 7.60 2wesA1 VAL 39 HA 0.02 0.18 0.88 -0.75 4.13 4.46 2wesA1 VAL 39 HB 0.02 -0.10 0.14 -0.04 2.12 2.13 2wesA1 VAL 39 HG13 0.01 0.03 -0.07 -0.04 0.97 0.91 2wesA1 VAL 39 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 2wesA1 ARG 40 H 0.03 0.17 0.06 -0.55 8.46 8.17 2wesA1 ARG 40 HA 0.04 0.09 0.36 -0.75 4.34 4.08 2wesA1 ARG 40 HB2 0.04 -0.04 0.06 -0.04 1.90 1.92 2wesA1 ARG 40 HB3 0.04 0.10 -0.02 -0.04 1.80 1.88 2wesA1 ARG 40 HG2 0.04 0.06 -0.07 -0.04 1.67 1.66 2wesA1 ARG 40 HG3 0.04 0.01 -0.00 -0.04 1.67 1.67 2wesA1 ARG 40 HD2 0.05 -0.00 -0.13 -0.04 3.22 3.09 2wesA1 ARG 40 HD3 0.04 0.04 -0.06 -0.04 3.22 3.20 2wesA1 ARG 41 H 0.05 0.16 0.10 -0.55 8.46 8.22 2wesA1 ARG 41 HA -0.00 0.03 0.65 -0.75 4.34 4.26 2wesA1 ARG 41 HB2 0.03 -0.15 0.13 -0.04 1.90 1.86 2wesA1 ARG 41 HB3 0.05 0.02 0.03 -0.04 1.80 1.87 2wesA1 ARG 41 HG2 0.07 0.01 0.03 -0.04 1.67 1.74 2wesA1 ARG 41 HG3 0.06 0.05 -0.33 -0.04 1.67 1.41 2wesA1 ARG 41 HD2 0.10 -0.07 -0.01 -0.04 3.22 3.19 2wesA1 ARG 41 HD3 0.14 0.17 0.08 -0.04 3.22 3.56 2wesA1 ILE 42 H -0.03 0.01 0.14 -0.55 8.25 7.82 2wesA1 ILE 42 HA 0.02 0.10 0.48 -0.75 4.18 4.03 2wesA1 ILE 42 HB -0.05 -0.07 0.14 -0.04 1.89 1.87 2wesA1 ILE 42 HG12 -0.12 -0.05 0.15 -0.04 1.49 1.43 2wesA1 ILE 42 HG13 -0.25 -0.04 0.08 -0.04 1.21 0.96 2wesA1 ILE 42 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 2wesA1 ILE 42 HD13 -0.04 0.04 0.02 -0.04 0.88 0.85 2wesA1 GLY 43 H 0.07 0.14 0.15 -0.55 8.43 8.24 2wesA1 GLY 43 HA2 0.08 0.09 0.69 -0.51 4.01 4.37 2wesA1 GLY 43 HA3 0.07 0.10 0.25 -0.51 4.01 3.93 2wesA1 VAL 44 H 0.10 0.00 -0.05 -0.55 8.24 7.75 2wesA1 VAL 44 HA 0.15 0.11 0.34 -0.75 4.13 3.98 2wesA1 VAL 44 HB 0.26 0.12 0.09 -0.04 2.12 2.56 2wesA1 VAL 44 HG13 0.24 -0.01 -0.01 -0.04 0.97 1.14 2wesA1 VAL 44 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 2wesA1 GLY 45 H 0.18 0.11 0.15 -0.55 8.43 8.33 2wesA1 GLY 45 HA2 0.16 0.15 0.79 -0.51 4.01 4.60 2wesA1 GLY 45 HA3 0.14 0.05 0.32 -0.51 4.01 4.02 2wesA1 GLN 46 H 0.11 0.88 0.37 -0.55 8.47 9.27 2wesA1 GLN 46 HA -0.14 0.15 0.93 -0.75 4.36 4.55 2wesA1 GLN 46 HB2 0.01 -0.01 -0.09 -0.04 2.15 2.02 2wesA1 GLN 46 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 2wesA1 GLN 46 HG2 0.03 0.07 -0.66 -0.04 2.40 1.80 2wesA1 GLN 46 HG3 0.19 0.05 -0.16 -0.04 2.39 2.43 2wesA1 GLN 46 HE21 0.07 -0.11 -0.06 -0.04 6.97 6.83 2wesA1 GLN 46 HE22 0.04 0.08 -0.03 -0.04 7.69 7.73 2wesA1 ALA 47 H -0.08 0.09 0.16 -0.55 8.40 8.02 2wesA1 ALA 47 HA 0.01 0.32 0.98 -0.75 4.34 4.91 2wesA1 ALA 47 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 2wesA1 THR 48 H -0.01 0.39 0.25 -0.55 8.28 8.36 2wesA1 THR 48 HA 0.09 0.11 0.98 -0.75 4.39 4.81 2wesA1 THR 48 HB 0.16 -0.08 0.16 -0.04 4.32 4.53 2wesA1 THR 48 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.90 2wesA1 PHE 49 H 0.19 0.01 0.21 -0.55 8.34 8.19 2wesA1 PHE 49 HA -0.01 0.31 0.86 -0.75 4.62 5.02 2wesA1 PHE 49 HB2 -0.12 0.33 0.07 -0.04 3.15 3.39 2wesA1 PHE 49 HB3 -0.09 -0.16 0.11 -0.04 3.06 2.88 2wesA1 PHE 49 HD2 -0.15 0.04 0.01 -0.04 7.28 7.14 2wesA1 PHE 49 HE2 -0.32 0.06 -0.02 -0.04 7.38 7.05 2wesA1 PHE 49 HZ -0.52 0.16 -0.24 -0.04 7.32 6.68 2wesA1 SER 50 H -2.49 0.20 0.13 -0.55 8.46 5.75 2wesA1 SER 50 HA -0.79 0.17 0.02 -0.75 4.49 3.15 2wesA1 SER 50 HB2 -0.59 -0.04 0.03 -0.04 3.95 3.32 2wesA1 SER 50 HB3 -0.99 0.69 0.21 -0.04 3.93 3.80 2wesA1 THR 51 H -0.30 0.04 -0.35 -0.55 8.28 7.11 2wesA1 THR 51 HA 0.06 0.18 0.43 -0.75 4.39 4.31 2wesA1 THR 51 HB 0.35 0.02 0.05 -0.04 4.32 4.70 2wesA1 THR 51 HG23 0.37 0.02 -0.01 -0.04 1.22 1.56 2wesA1 VAL 52 H 0.01 0.50 -0.26 -0.55 8.24 7.95 2wesA1 VAL 52 HA 0.18 0.02 0.29 -0.75 4.13 3.86 2wesA1 VAL 52 HB 0.19 -0.07 0.10 -0.04 2.12 2.31 2wesA1 VAL 52 HG13 0.44 0.05 -0.10 -0.04 0.97 1.32 2wesA1 VAL 52 HG23 0.23 -0.01 -0.02 -0.04 0.95 1.11 2wesA1 ARG 53 H 0.05 0.34 -0.27 -0.55 8.46 8.02 2wesA1 ARG 53 HA 0.39 0.03 0.43 -0.75 4.34 4.43 2wesA1 ARG 53 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 2wesA1 ARG 53 HB3 -0.01 0.11 0.08 -0.04 1.80 1.93 2wesA1 ARG 53 HG2 -0.38 0.09 0.02 -0.04 1.67 1.36 2wesA1 ARG 53 HG3 -0.56 -0.02 -0.20 -0.04 1.67 0.85 2wesA1 ARG 53 HD2 -0.24 -0.07 -0.08 -0.04 3.22 2.78 2wesA1 ARG 53 HD3 -0.28 0.05 -0.02 -0.04 3.22 2.93 2wesA1 HIS 54 H -0.01 0.42 -0.31 -0.55 8.41 7.96 2wesA1 HIS 54 HA 0.12 0.06 0.34 -0.75 4.63 4.40 2wesA1 HIS 54 HB2 0.12 0.12 0.09 -0.04 3.26 3.55 2wesA1 HIS 54 HB3 0.11 0.01 0.01 -0.04 3.20 3.28 2wesA1 HIS 54 HD2 0.08 -0.06 0.08 -0.04 6.97 7.02 2wesA1 HIS 54 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 2wesA1 PHE 55 H 0.28 0.23 -0.25 -0.55 8.34 8.05 2wesA1 PHE 55 HA 0.09 0.09 0.44 -0.75 4.62 4.49 2wesA1 PHE 55 HB2 -0.08 -0.06 0.05 -0.04 3.15 3.02 2wesA1 PHE 55 HB3 -0.26 0.11 0.14 -0.04 3.06 3.01 2wesA1 PHE 55 HD2 -0.87 0.01 -0.11 -0.04 7.28 6.26 2wesA1 PHE 55 HE2 -0.36 0.04 -0.08 -0.04 7.38 6.94 2wesA1 PHE 55 HZ -0.17 0.03 0.01 -0.04 7.32 7.15 2wesA1 PHE 56 H 0.14 0.32 -0.09 -0.55 8.34 8.15 2wesA1 PHE 56 HA -0.31 0.05 0.47 -0.75 4.62 4.07 2wesA1 PHE 56 HB2 -0.01 0.04 0.08 -0.04 3.15 3.22 2wesA1 PHE 56 HB3 -0.19 0.12 -0.02 -0.04 3.06 2.93 2wesA1 PHE 56 HD2 -0.42 0.08 -0.07 -0.04 7.28 6.83 2wesA1 PHE 56 HE2 -0.54 -0.03 -0.12 -0.04 7.38 6.65 2wesA1 PHE 56 HZ -0.98 -0.05 -0.12 -0.04 7.32 6.13 2wesA1 ASP 57 H 0.19 0.58 -0.09 -0.55 8.40 8.53 2wesA1 ASP 57 HA 0.11 0.02 0.41 -0.75 4.63 4.42 2wesA1 ASP 57 HB2 0.18 0.05 0.11 -0.04 2.71 3.00 2wesA1 ASP 57 HB3 0.12 -0.01 -0.03 -0.04 2.70 2.73 2wesA1 TYR 58 H 0.13 0.47 -0.30 -0.55 8.29 8.04 2wesA1 TYR 58 HA -0.09 0.03 0.35 -0.75 4.56 4.09 2wesA1 TYR 58 HB2 -0.01 0.07 0.15 -0.04 3.06 3.24 2wesA1 TYR 58 HB3 -0.25 0.07 0.13 -0.04 2.98 2.88 2wesA1 TYR 58 HD2 -0.46 -0.03 -0.10 -0.04 7.15 6.52 2wesA1 TYR 58 HE2 -0.51 0.01 -0.09 -0.04 6.85 6.22 2wesA1 LEU 59 H -0.23 0.33 -0.22 -0.55 8.37 7.71 2wesA1 LEU 59 HA -0.21 0.09 0.49 -0.75 4.35 3.98 2wesA1 LEU 59 HB2 -0.49 0.05 0.14 -0.04 1.64 1.30 2wesA1 LEU 59 HB3 -0.46 -0.05 -0.00 -0.04 1.64 1.08 2wesA1 LEU 59 HG -0.92 0.04 -0.04 -0.04 1.64 0.68 2wesA1 LEU 59 HD13 -0.60 0.02 -0.17 -0.04 0.93 0.13 2wesA1 LEU 59 HD23 -0.85 -0.04 -0.09 -0.04 0.89 -0.13 2wesA1 GLY 60 H -0.06 0.35 -0.69 -0.55 8.43 7.49 2wesA1 GLY 60 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 2wesA1 GLY 60 HA3 0.02 0.06 0.54 -0.51 4.01 4.12 2wesA1 LEU 61 H 0.08 0.62 -0.03 -0.55 8.37 8.49 2wesA1 LEU 61 HA 0.18 0.13 0.77 -0.75 4.35 4.68 2wesA1 LEU 61 HB2 0.22 -0.06 0.03 -0.04 1.64 1.79 2wesA1 LEU 61 HB3 0.35 -0.05 -0.09 -0.04 1.64 1.81 2wesA1 LEU 61 HG 0.08 0.11 -0.39 -0.04 1.64 1.40 2wesA1 LEU 61 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 2wesA1 LEU 61 HD23 0.32 0.02 -0.14 -0.04 0.89 1.05 2wesA1 ASP 62 H 0.16 0.20 0.14 -0.55 8.40 8.34 2wesA1 ASP 62 HA 0.17 0.13 0.58 -0.75 4.63 4.76 2wesA1 ASP 62 HB2 0.09 0.13 0.09 -0.04 2.71 2.98 2wesA1 ASP 62 HB3 0.08 -0.05 0.07 -0.04 2.70 2.75 2wesA1 GLU 63 H 0.14 0.21 0.13 -0.55 8.60 8.53 2wesA1 GLU 63 HA -0.72 0.03 0.42 -0.75 4.29 3.26 2wesA1 GLU 63 HB2 -0.38 0.02 0.03 -0.04 2.09 1.72 2wesA1 GLU 63 HB3 0.16 0.03 0.09 -0.04 1.99 2.23 2wesA1 GLU 63 HG2 0.15 -0.03 0.04 -0.04 2.34 2.46 2wesA1 GLU 63 HG3 0.05 0.08 -0.24 -0.04 2.34 2.18 2wesA1 ARG 64 H -0.03 0.09 -0.19 -0.55 8.46 7.77 2wesA1 ARG 64 HA -0.15 0.12 0.35 -0.75 4.34 3.90 2wesA1 ARG 64 HB2 -0.01 -0.08 0.00 -0.04 1.90 1.77 2wesA1 ARG 64 HB3 -0.06 0.12 0.01 -0.04 1.80 1.83 2wesA1 ARG 64 HG2 -0.01 0.09 0.01 -0.04 1.67 1.72 2wesA1 ARG 64 HG3 0.07 -0.11 0.01 -0.04 1.67 1.60 2wesA1 ARG 64 HD2 -0.01 0.08 -0.00 -0.04 3.22 3.25 2wesA1 ARG 64 HD3 0.08 0.03 -0.01 -0.04 3.22 3.28 2wesA1 GLU 65 H -0.06 0.17 -0.58 -0.55 8.60 7.58 2wesA1 GLU 65 HA -0.04 0.15 0.56 -0.75 4.29 4.21 2wesA1 GLU 65 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 2wesA1 GLU 65 HB3 0.12 0.09 0.16 -0.04 1.99 2.32 2wesA1 GLU 65 HG2 0.20 -0.00 -0.01 -0.04 2.34 2.49 2wesA1 GLU 65 HG3 0.27 -0.00 -0.25 -0.04 2.34 2.32 2wesA1 TRP 66 H -0.17 0.29 -0.00 -0.55 7.97 7.55 2wesA1 TRP 66 HA -0.61 0.14 0.27 -0.75 4.62 3.67 2wesA1 TRP 66 HB2 -0.72 -0.04 -0.05 -0.04 3.23 2.38 2wesA1 TRP 66 HB3 -0.17 0.03 -0.06 -0.04 3.23 2.98 2wesA1 TRP 66 HD1 -0.21 0.16 -0.49 -0.04 7.22 6.63 2wesA1 TRP 66 HE1 -0.52 -0.03 -0.17 -0.04 10.20 9.44 2wesA1 TRP 66 HE3 -0.58 -0.02 -0.36 -0.04 7.59 6.59 2wesA1 TRP 66 HZ2 -1.55 -0.02 -0.12 -0.04 7.44 5.71 2wesA1 TRP 66 HZ3 -0.19 -0.04 -0.16 -0.04 7.13 6.70 2wesA1 TRP 66 HH2 -0.38 -0.05 -0.16 -0.04 7.19 6.57 2wesA1 LEU 67 H -1.29 0.51 -0.00 -0.55 8.37 7.05 2wesA1 LEU 67 HA -1.14 -0.04 0.32 -0.75 4.35 2.74 2wesA1 LEU 67 HB2 -1.62 -0.05 0.09 -0.04 1.64 0.02 2wesA1 LEU 67 HB3 -0.71 0.16 -0.00 -0.04 1.64 1.04 2wesA1 LEU 67 HG -0.52 -0.01 -0.21 -0.04 1.64 0.85 2wesA1 LEU 67 HD13 -0.81 0.00 -0.02 -0.04 0.93 0.06 2wesA1 LEU 67 HD23 -0.54 0.01 -0.20 -0.04 0.89 0.11 2wesA1 PRO 68 HA -0.38 0.03 0.47 -0.51 4.44 4.05 2wesA1 PRO 68 HB2 -0.22 0.06 -0.03 -0.04 2.28 2.04 2wesA1 PRO 68 HB3 -0.32 -0.04 0.05 -0.04 2.02 1.66 2wesA1 PRO 68 HG2 -0.25 0.37 0.03 -0.04 2.03 2.14 2wesA1 PRO 68 HG3 -0.34 -0.01 -0.11 -0.04 2.03 1.54 2wesA1 PRO 68 HD2 -0.35 0.23 -0.48 -0.04 3.68 3.04 2wesA1 PRO 68 HD3 -0.46 0.11 -0.04 -0.04 3.65 3.22 2wesA1 ARG 69 H -0.27 0.33 -0.45 -0.55 8.46 7.52 2wesA1 ARG 69 HA -0.09 0.09 0.53 -0.75 4.34 4.11 2wesA1 ARG 69 HB2 -0.25 0.15 0.10 -0.04 1.90 1.86 2wesA1 ARG 69 HB3 -0.06 -0.07 0.09 -0.04 1.80 1.72 2wesA1 ARG 69 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2wesA1 ARG 69 HG3 -0.06 0.02 -0.04 -0.04 1.67 1.55 2wesA1 ARG 69 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2wesA1 ARG 69 HD3 0.11 0.10 0.02 -0.04 3.22 3.41 2wesA1 CYS 70 H -0.17 0.39 -0.49 -0.55 8.50 7.68 2wesA1 CYS 70 HA -0.00 0.13 0.89 -0.75 4.58 4.85 2wesA1 CYS 70 HB2 0.03 0.11 0.08 -0.04 2.97 3.15 2wesA1 CYS 70 HB3 0.03 -0.17 0.17 -0.04 2.97 2.96 2wesA1 ALA 71 H -0.04 0.39 -0.19 -0.55 8.40 8.02 2wesA1 ALA 71 HA 0.05 0.12 0.35 -0.75 4.34 4.10 2wesA1 ALA 71 HB3 0.12 -0.03 0.10 -0.04 1.41 1.56 2wesA1 GLY 72 H -0.13 0.38 -0.10 -0.55 8.43 8.03 2wesA1 GLY 72 HA2 0.11 0.16 0.36 -0.51 4.01 4.12 2wesA1 GLY 72 HA3 -0.18 0.01 0.28 -0.51 4.01 3.61 2wesA1 GLY 73 H 0.12 0.59 0.35 -0.55 8.43 8.95 2wesA1 GLY 73 HA2 -0.02 0.16 0.63 -0.51 4.01 4.26 2wesA1 GLY 73 HA3 0.17 0.26 0.39 -0.51 4.01 4.32 2wesA1 TYR 74 H 0.19 0.22 0.11 -0.55 8.29 8.26 2wesA1 TYR 74 HA 0.04 0.17 0.97 -0.75 4.56 4.98 2wesA1 TYR 74 HB2 -0.01 0.02 0.11 -0.04 3.06 3.14 2wesA1 TYR 74 HB3 -0.11 0.04 -0.02 -0.04 2.98 2.85 2wesA1 TYR 74 HD2 -0.04 0.07 -0.01 -0.04 7.15 7.13 2wesA1 TYR 74 HE2 0.23 -0.00 -0.11 -0.04 6.85 6.93 2wesA1 LYS 75 H 0.05 0.84 0.13 -0.55 8.42 8.88 2wesA1 LYS 75 HA 0.08 0.21 0.69 -0.75 4.32 4.55 2wesA1 LYS 75 HB2 -0.83 0.02 -0.38 -0.04 1.87 0.64 2wesA1 LYS 75 HB3 -0.04 -0.17 -0.32 -0.04 1.79 1.22 2wesA1 LYS 75 HG2 0.11 -0.07 -0.22 -0.04 1.46 1.24 2wesA1 LYS 75 HG3 0.08 0.02 0.10 -0.04 1.46 1.62 2wesA1 LYS 75 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.63 2wesA1 LYS 75 HD3 0.13 0.02 0.01 -0.04 1.68 1.80 2wesA1 LYS 75 HE2 -0.04 -0.05 -0.13 -0.04 2.99 2.72 2wesA1 LYS 75 HE3 0.03 0.05 -0.15 -0.04 2.99 2.87 2wesA1 LEU 76 H 0.15 0.75 0.29 -0.55 8.37 9.02 2wesA1 LEU 76 HA 0.21 0.08 0.74 -0.75 4.35 4.62 2wesA1 LEU 76 HB2 0.03 0.12 0.06 -0.04 1.64 1.81 2wesA1 LEU 76 HB3 -0.00 -0.12 0.10 -0.04 1.64 1.57 2wesA1 LEU 76 HG -0.00 0.11 -0.04 -0.04 1.64 1.66 2wesA1 LEU 76 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.62 2wesA1 LEU 76 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 2wesA1 GLY 77 H 0.02 0.15 0.06 -0.55 8.43 8.11 2wesA1 GLY 77 HA2 -0.79 0.06 0.32 -0.51 4.01 3.08 2wesA1 GLY 77 HA3 -0.23 0.06 0.55 -0.51 4.01 3.88 2wesA1 ILE 78 H -0.11 0.67 0.25 -0.55 8.25 8.51 2wesA1 ILE 78 HA -0.03 0.30 1.16 -0.75 4.18 4.86 2wesA1 ILE 78 HB -0.07 -0.04 0.13 -0.04 1.89 1.86 2wesA1 ILE 78 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.25 2wesA1 ILE 78 HG13 -0.19 -0.08 -0.29 -0.04 1.21 0.61 2wesA1 ILE 78 HG23 -0.83 0.00 -0.31 -0.04 0.93 -0.24 2wesA1 ILE 78 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.78 2wesA1 ARG 79 H -0.06 0.77 0.33 -0.55 8.46 8.95 2wesA1 ARG 79 HA -0.51 0.18 0.99 -0.75 4.34 4.25 2wesA1 ARG 79 HB2 -0.78 -0.01 -0.04 -0.04 1.90 1.03 2wesA1 ARG 79 HB3 -0.12 0.02 0.18 -0.04 1.80 1.84 2wesA1 ARG 79 HG2 -0.32 -0.06 -0.33 -0.04 1.67 0.92 2wesA1 ARG 79 HG3 -0.69 0.01 -0.16 -0.04 1.67 0.80 2wesA1 ARG 79 HD2 -0.68 0.02 -0.13 -0.04 3.22 2.38 2wesA1 ARG 79 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 2wesA1 PHE 80 H -0.46 0.71 0.37 -0.55 8.34 8.41 2wesA1 PHE 80 HA -0.16 0.25 0.97 -0.75 4.62 4.92 2wesA1 PHE 80 HB2 -1.90 0.02 0.14 -0.04 3.15 1.36 2wesA1 PHE 80 HB3 -0.83 -0.01 -0.00 -0.04 3.06 2.17 2wesA1 PHE 80 HD2 -1.03 0.04 -0.05 -0.04 7.28 6.19 2wesA1 PHE 80 HE2 -0.42 -0.04 -0.04 -0.04 7.38 6.85 2wesA1 PHE 80 HZ -0.22 0.03 -0.04 -0.04 7.32 7.05 2wesA1 GLU 81 H 0.34 0.68 0.41 -0.55 8.60 9.49 2wesA1 GLU 81 HA 0.18 0.24 1.07 -0.75 4.29 5.03 2wesA1 GLU 81 HB2 0.02 0.01 -0.09 -0.04 2.09 1.98 2wesA1 GLU 81 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 2wesA1 GLU 81 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.23 2wesA1 GLU 81 HG3 0.04 0.04 -0.11 -0.04 2.34 2.26 2wesA1 ASN 82 H 0.16 0.79 0.43 -0.55 8.53 9.36 2wesA1 ASN 82 HA 0.02 0.17 0.39 -0.75 4.76 4.59 2wesA1 ASN 82 HB2 -0.12 0.22 0.10 -0.04 2.88 3.04 2wesA1 ASN 82 HB3 -0.14 0.00 0.12 -0.04 2.79 2.73 2wesA1 ASN 82 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 2wesA1 ASN 82 HD22 -0.07 0.15 -0.04 -0.04 7.74 7.74 2wesA1 TRP 83 H 0.42 0.13 -0.23 -0.55 7.97 7.74 2wesA1 TRP 83 HA -0.28 0.12 0.52 -0.75 4.62 4.22 2wesA1 TRP 83 HB2 0.06 0.03 0.01 -0.04 3.23 3.28 2wesA1 TRP 83 HB3 -0.08 0.08 0.09 -0.04 3.23 3.28 2wesA1 TRP 83 HD1 0.06 -0.10 -0.36 -0.04 7.22 6.77 2wesA1 TRP 83 HE1 0.11 0.35 -0.04 -0.04 10.20 10.58 2wesA1 TRP 83 HE3 0.02 0.12 -0.01 -0.04 7.59 7.68 2wesA1 TRP 83 HZ2 -0.16 -0.08 -0.22 -0.04 7.44 6.94 2wesA1 TRP 83 HZ3 -0.30 0.02 -0.14 -0.04 7.13 6.67 2wesA1 TRP 83 HH2 -0.35 -0.09 -0.14 -0.04 7.19 6.57 2wesA1 SER 84 H 0.09 -0.05 -0.19 -0.55 8.46 7.77 2wesA1 SER 84 HA -0.07 0.10 1.13 -0.75 4.49 4.90 2wesA1 SER 84 HB2 0.00 0.07 0.07 -0.04 3.95 4.06 2wesA1 SER 84 HB3 0.05 0.07 0.00 -0.04 3.93 4.02 2wesA1 GLU 85 H 0.01 0.11 0.13 -0.55 8.60 8.31 2wesA1 GLU 85 HA -0.04 0.22 0.85 -0.75 4.29 4.56 2wesA1 GLU 85 HB2 0.01 -0.06 -0.03 -0.04 2.09 1.97 2wesA1 GLU 85 HB3 -0.00 0.09 0.04 -0.04 1.99 2.07 2wesA1 GLU 85 HG2 -0.01 0.12 -0.18 -0.04 2.34 2.23 2wesA1 GLU 85 HG3 0.00 -0.06 -0.23 -0.04 2.34 2.02 2wesA1 PRO 86 HA -0.02 0.01 0.52 -0.51 4.44 4.45 2wesA1 PRO 86 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 2wesA1 PRO 86 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2wesA1 PRO 86 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2wesA1 PRO 86 HG3 -0.05 0.06 0.07 -0.04 2.03 2.08 2wesA1 PRO 86 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 2wesA1 PRO 86 HD3 -0.05 0.18 0.19 -0.04 3.65 3.93 2wesA1 GLY 87 H 0.02 0.12 0.22 -0.55 8.43 8.24 2wesA1 GLY 87 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 2wesA1 GLY 87 HA3 0.05 0.12 0.57 -0.51 4.01 4.24 2wesA1 GLU 88 H 0.07 0.36 -0.11 -0.55 8.60 8.37 2wesA1 GLU 88 HA 0.08 0.21 0.98 -0.75 4.29 4.81 2wesA1 GLU 88 HB2 0.08 -0.13 0.15 -0.04 2.09 2.15 2wesA1 GLU 88 HB3 0.06 0.06 0.09 -0.04 1.99 2.16 2wesA1 GLU 88 HG2 0.04 0.06 -0.30 -0.04 2.34 2.10 2wesA1 GLU 88 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.26 2wesA1 TYR 89 H -0.10 0.30 0.28 -0.55 8.29 8.22 2wesA1 TYR 89 HA 0.08 0.22 0.86 -0.75 4.56 4.96 2wesA1 TYR 89 HB2 -0.18 0.04 -0.01 -0.04 3.06 2.87 2wesA1 TYR 89 HB3 -0.03 -0.04 -0.26 -0.04 2.98 2.60 2wesA1 TYR 89 HD2 -0.24 -0.01 -0.27 -0.04 7.15 6.60 2wesA1 TYR 89 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 2wesA1 PHE 90 H -0.20 0.52 0.39 -0.55 8.34 8.50 2wesA1 PHE 90 HA -0.02 0.02 0.49 -0.75 4.62 4.36 2wesA1 PHE 90 HB2 0.06 -0.09 0.21 -0.04 3.15 3.30 2wesA1 PHE 90 HB3 -0.02 0.16 0.06 -0.04 3.06 3.21 2wesA1 PHE 90 HD2 0.04 0.10 -0.27 -0.04 7.28 7.11 2wesA1 PHE 90 HE2 -0.24 -0.02 -0.19 -0.04 7.38 6.90 2wesA1 PHE 90 HZ -0.76 0.03 -0.10 -0.04 7.32 6.44 2wesA1 TYR 91 H 0.44 0.08 0.18 -0.55 8.29 8.43 2wesA1 TYR 91 HA -0.02 0.28 0.97 -0.75 4.56 5.03 2wesA1 TYR 91 HB2 0.12 -0.08 0.04 -0.04 3.06 3.11 2wesA1 TYR 91 HB3 -0.04 0.00 -0.17 -0.04 2.98 2.73 2wesA1 TYR 91 HD2 -0.33 -0.05 -0.24 -0.04 7.15 6.50 2wesA1 TYR 91 HE2 -1.00 0.04 -0.16 -0.04 6.85 5.69 2wesA1 HIS 92 H 0.25 0.86 0.31 -0.55 8.41 9.28 2wesA1 HIS 92 HA 0.19 0.15 0.53 -0.75 4.63 4.75 2wesA1 HIS 92 HB2 0.20 0.05 0.09 -0.04 3.26 3.57 2wesA1 HIS 92 HB3 0.27 -0.03 0.26 -0.04 3.20 3.66 2wesA1 HIS 92 HD2 0.19 0.22 -0.15 -0.04 6.97 7.19 2wesA1 HIS 92 HE1 0.26 -0.05 -0.03 -0.04 7.75 7.88 2wesA1 PRO 93 HA -0.20 0.17 0.74 -0.51 4.44 4.65 2wesA1 PRO 93 HB2 -0.19 0.05 -0.17 -0.04 2.28 1.93 2wesA1 PRO 93 HB3 -0.15 -0.01 -0.13 -0.04 2.02 1.69 2wesA1 PRO 93 HG2 -0.96 0.05 -0.08 -0.04 2.03 1.00 2wesA1 PRO 93 HG3 -0.74 0.00 -0.08 -0.04 2.03 1.17 2wesA1 PRO 93 HD2 0.08 0.10 0.09 -0.04 3.68 3.91 2wesA1 PRO 93 HD3 0.12 0.20 -0.33 -0.04 3.65 3.60 2wesA1 PHE 94 H -0.03 0.67 0.18 -0.55 8.34 8.61 2wesA1 PHE 94 HA 0.19 0.02 0.64 -0.75 4.62 4.72 2wesA1 PHE 94 HB2 0.06 0.02 -0.02 -0.04 3.15 3.16 2wesA1 PHE 94 HB3 0.01 0.09 -0.19 -0.04 3.06 2.94 2wesA1 PHE 94 HD2 0.06 0.02 -0.04 -0.04 7.28 7.28 2wesA1 PHE 94 HE2 0.08 -0.04 -0.06 -0.04 7.38 7.32 2wesA1 PHE 94 HZ 0.08 0.12 0.04 -0.04 7.32 7.52 2wesA1 GLU 95 H -0.23 0.33 -0.07 -0.55 8.60 8.08 2wesA1 GLU 95 HA -0.12 0.26 0.65 -0.75 4.29 4.33 2wesA1 GLU 95 HB2 0.15 0.07 -0.24 -0.04 2.09 2.03 2wesA1 GLU 95 HB3 -0.25 -0.09 -0.15 -0.04 1.99 1.46 2wesA1 GLU 95 HG2 0.12 0.21 -0.13 -0.04 2.34 2.49 2wesA1 GLU 95 HG3 -0.02 0.14 0.15 -0.04 2.34 2.58 2wesA1 ARG 96 H -0.29 0.45 0.23 -0.55 8.46 8.30 2wesA1 ARG 96 HA -0.50 -0.03 0.74 -0.75 4.34 3.79 2wesA1 ARG 96 HB2 -0.15 0.08 0.16 -0.04 1.90 1.95 2wesA1 ARG 96 HB3 -0.03 0.02 0.09 -0.04 1.80 1.83 2wesA1 ARG 96 HG2 0.09 -0.13 0.04 -0.04 1.67 1.63 2wesA1 ARG 96 HG3 -0.09 0.06 0.01 -0.04 1.67 1.61 2wesA1 ARG 96 HD2 -0.04 0.10 -0.01 -0.04 3.22 3.23 2wesA1 ARG 96 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2wesA1 LEU 97 H 0.08 -0.01 0.21 -0.55 8.37 8.10 2wesA1 LEU 97 HA 0.05 0.16 0.56 -0.75 4.35 4.37 2wesA1 LEU 97 HB2 0.16 -0.07 0.18 -0.04 1.64 1.87 2wesA1 LEU 97 HB3 0.11 -0.05 0.15 -0.04 1.64 1.80 2wesA1 LEU 97 HG 0.33 0.07 0.08 -0.04 1.64 2.08 2wesA1 LEU 97 HD13 0.30 -0.04 0.06 -0.04 0.93 1.21 2wesA1 LEU 97 HD23 -0.10 0.00 0.03 -0.04 0.89 0.79 2wesA1 ARG 98 H -0.00 0.18 0.24 -0.55 8.46 8.33 2wesA1 ARG 98 HA 0.01 0.16 0.79 -0.75 4.34 4.55 2wesA1 ARG 98 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 2wesA1 ARG 98 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 2wesA1 ARG 98 HG2 -0.00 0.01 0.07 -0.04 1.67 1.71 2wesA1 ARG 98 HG3 -0.00 0.05 0.06 -0.04 1.67 1.74 2wesA1 ARG 98 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 2wesA1 ARG 98 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2wesA1 VAL 99 H 0.04 0.25 0.14 -0.55 8.24 8.11 2wesA1 VAL 99 HA 0.15 0.17 0.76 -0.75 4.13 4.46 2wesA1 VAL 99 HB 0.05 0.01 0.05 -0.04 2.12 2.20 2wesA1 VAL 99 HG13 0.08 -0.03 -0.40 -0.04 0.97 0.58 2wesA1 VAL 99 HG23 0.06 0.01 -0.23 -0.04 0.95 0.75 2wesA1 VAL 100 H 0.35 0.78 0.18 -0.55 8.24 9.00 2wesA1 VAL 100 HA 0.07 0.13 0.90 -0.75 4.13 4.48 2wesA1 VAL 100 HB -0.15 0.03 0.04 -0.04 2.12 2.00 2wesA1 VAL 100 HG13 -0.24 -0.01 -0.27 -0.04 0.97 0.41 2wesA1 VAL 100 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.58 2wesA1 ASP 101 H 0.12 0.19 0.08 -0.55 8.40 8.24 2wesA1 ASP 101 HA 0.15 0.05 0.32 -0.75 4.63 4.39 2wesA1 ASP 101 HB2 0.49 0.13 -0.11 -0.04 2.71 3.18 2wesA1 ASP 101 HB3 0.30 0.04 0.20 -0.04 2.70 3.20 2wesA1 GLY 102 H 0.13 0.05 -0.30 -0.55 8.43 7.75 2wesA1 GLY 102 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.67 2wesA1 GLY 102 HA3 -0.08 0.15 0.41 -0.51 4.01 3.98 2wesA1 PHE 103 H 0.44 0.50 -0.48 -0.55 8.34 8.25 2wesA1 PHE 103 HA -0.02 0.15 0.96 -0.75 4.62 4.96 2wesA1 PHE 103 HB2 -0.41 0.11 0.03 -0.04 3.15 2.84 2wesA1 PHE 103 HB3 -0.43 -0.05 0.04 -0.04 3.06 2.57 2wesA1 PHE 103 HD2 -0.10 0.07 -0.04 -0.04 7.28 7.17 2wesA1 PHE 103 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 2wesA1 PHE 103 HZ -0.09 -0.02 -0.06 -0.04 7.32 7.10 2wesA1 ASN 104 H 0.13 0.11 0.16 -0.55 8.53 8.39 2wesA1 ASN 104 HA 0.19 0.29 0.76 -0.75 4.76 5.25 2wesA1 ASN 104 HB2 0.14 0.03 0.14 -0.04 2.88 3.15 2wesA1 ASN 104 HB3 0.11 0.05 0.07 -0.04 2.79 2.98 2wesA1 ASN 104 HD21 0.11 0.09 0.04 -0.04 7.03 7.22 2wesA1 ASN 104 HD22 0.11 0.03 0.05 -0.04 7.74 7.88 2wesA1 MET 105 H 0.16 0.46 0.26 -0.55 8.47 8.80 2wesA1 MET 105 HA 0.34 0.07 0.32 -0.75 4.52 4.50 2wesA1 MET 105 HB2 0.05 -0.02 0.13 -0.04 2.15 2.27 2wesA1 MET 105 HB3 -0.01 0.09 0.05 -0.04 2.03 2.12 2wesA1 MET 105 HG2 0.01 0.15 0.13 -0.04 2.63 2.87 2wesA1 MET 105 HG3 -0.14 0.10 0.06 -0.04 2.56 2.54 2wesA1 MET 105 HE3 -0.99 0.02 -0.04 -0.04 2.10 1.05 2wesA1 ALA 106 H 0.25 0.03 -0.22 -0.55 8.40 7.91 2wesA1 ALA 106 HA 0.48 0.15 0.50 -0.75 4.34 4.71 2wesA1 ALA 106 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 2wesA1 GLU 107 H 0.15 0.07 -0.16 -0.55 8.60 8.12 2wesA1 GLU 107 HA 0.04 0.08 0.43 -0.75 4.29 4.09 2wesA1 GLU 107 HB2 -0.10 0.11 0.11 -0.04 2.09 2.17 2wesA1 GLU 107 HB3 -0.20 0.01 0.05 -0.04 1.99 1.80 2wesA1 GLU 107 HG2 0.10 -0.10 0.10 -0.04 2.34 2.40 2wesA1 GLU 107 HG3 0.19 -0.02 0.11 -0.04 2.34 2.57 2wesA1 TRP 108 H 0.20 0.36 -0.18 -0.55 7.97 7.81 2wesA1 TRP 108 HA 0.10 0.05 0.48 -0.75 4.62 4.49 2wesA1 TRP 108 HB2 0.14 0.03 0.06 -0.04 3.23 3.42 2wesA1 TRP 108 HB3 0.27 0.00 -0.06 -0.04 3.23 3.40 2wesA1 TRP 108 HD1 0.05 -0.03 -0.34 -0.04 7.22 6.86 2wesA1 TRP 108 HE1 0.14 0.48 0.13 -0.04 10.20 10.90 2wesA1 TRP 108 HE3 0.04 -0.00 0.00 -0.04 7.59 7.59 2wesA1 TRP 108 HZ2 0.08 0.06 -0.05 -0.04 7.44 7.49 2wesA1 TRP 108 HZ3 -0.04 0.10 -0.10 -0.04 7.13 7.04 2wesA1 TRP 108 HH2 -0.04 0.04 -0.13 -0.04 7.19 7.02 2wesA1 TRP 109 H 0.73 0.64 -0.17 -0.55 7.97 8.62 2wesA1 TRP 109 HA 0.16 0.01 0.33 -0.75 4.62 4.37 2wesA1 TRP 109 HB2 0.46 0.02 0.08 -0.04 3.23 3.75 2wesA1 TRP 109 HB3 0.29 0.06 0.18 -0.04 3.23 3.72 2wesA1 TRP 109 HD1 -0.30 -0.01 -0.05 -0.04 7.22 6.82 2wesA1 TRP 109 HE1 -0.08 0.22 -0.23 -0.04 10.20 10.07 2wesA1 TRP 109 HE3 0.03 0.04 -0.10 -0.04 7.59 7.52 2wesA1 TRP 109 HZ2 0.01 0.22 0.04 -0.04 7.44 7.67 2wesA1 TRP 109 HZ3 -0.06 0.05 -0.03 -0.04 7.13 7.05 2wesA1 TRP 109 HH2 -0.00 0.05 0.01 -0.04 7.19 7.21 2wesA1 LEU 110 H 0.28 0.44 -0.17 -0.55 8.37 8.38 2wesA1 LEU 110 HA -0.34 0.07 0.38 -0.75 4.35 3.71 2wesA1 LEU 110 HB2 0.03 0.04 0.14 -0.04 1.64 1.80 2wesA1 LEU 110 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.55 2wesA1 LEU 110 HG 0.31 0.03 0.05 -0.04 1.64 1.98 2wesA1 LEU 110 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2wesA1 LEU 110 HD23 0.09 0.03 -0.03 -0.04 0.89 0.93 2wesA1 ALA 111 H 0.05 0.23 -0.43 -0.55 8.40 7.70 2wesA1 ALA 111 HA -0.07 0.11 0.60 -0.75 4.34 4.24 2wesA1 ALA 111 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 2wesA1 VAL 112 H 0.07 0.59 0.04 -0.55 8.24 8.39 2wesA1 VAL 112 HA -0.04 0.20 0.90 -0.75 4.13 4.44 2wesA1 VAL 112 HB 0.05 -0.04 0.15 -0.04 2.12 2.25 2wesA1 VAL 112 HG13 0.15 -0.02 -0.22 -0.04 0.97 0.84 2wesA1 VAL 112 HG23 0.31 0.02 -0.06 -0.04 0.95 1.18 2wesA1 GLY 113 H -0.37 0.43 -0.07 -0.55 8.43 7.87 2wesA1 GLY 113 HA2 -0.39 0.07 0.44 -0.51 4.01 3.62 2wesA1 GLY 113 HA3 -0.73 0.11 0.23 -0.51 4.01 3.11 2wesA1 THR 117 HA 0.03 -0.15 0.25 -0.75 4.39 3.77 2wesA1 THR 117 HB 0.08 0.09 -1.34 -0.04 4.32 3.11 2wesA1 THR 117 HG23 0.05 -0.01 -0.32 -0.04 1.22 0.91 2wesA1 SER 118 H -0.00 0.03 0.10 -0.55 8.46 8.04 2wesA1 SER 118 HA 0.17 0.21 0.54 -0.75 4.49 4.65 2wesA1 SER 118 HB2 -0.02 0.06 0.20 -0.04 3.95 4.16 2wesA1 SER 118 HB3 -0.02 0.11 0.18 -0.04 3.93 4.15 2wesA1 PHE 119 H -0.35 0.24 0.16 -0.55 8.34 7.83 2wesA1 PHE 119 HA -2.09 0.15 0.39 -0.75 4.62 2.32 2wesA1 PHE 119 HB2 -2.26 0.12 0.09 -0.04 3.15 1.05 2wesA1 PHE 119 HB3 -0.73 0.03 0.12 -0.04 3.06 2.44 2wesA1 PHE 119 HD2 -0.52 0.05 -0.01 -0.04 7.28 6.76 2wesA1 PHE 119 HE2 -0.01 -0.06 -0.02 -0.04 7.38 7.25 2wesA1 PHE 119 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.18 2wesA1 SER 120 H -0.24 0.14 -0.03 -0.55 8.46 7.78 2wesA1 SER 120 HA -0.63 0.06 0.34 -0.75 4.49 3.51 2wesA1 SER 120 HB2 0.37 -0.02 0.04 -0.04 3.95 4.30 2wesA1 SER 120 HB3 0.21 0.17 0.15 -0.04 3.93 4.41 2wesA1 GLU 121 H -0.43 0.03 -0.30 -0.55 8.60 7.35 2wesA1 GLU 121 HA -0.78 0.05 0.37 -0.75 4.29 3.17 2wesA1 GLU 121 HB2 -0.85 -0.06 0.05 -0.04 2.09 1.19 2wesA1 GLU 121 HB3 -0.29 0.09 0.02 -0.04 1.99 1.77 2wesA1 GLU 121 HG2 -0.15 0.08 -0.21 -0.04 2.34 2.02 2wesA1 GLU 121 HG3 -0.24 -0.02 -0.01 -0.04 2.34 2.03 2wesA1 ALA 122 H -0.30 0.49 -0.28 -0.55 8.40 7.77 2wesA1 ALA 122 HA -0.01 0.07 0.46 -0.75 4.34 4.10 2wesA1 ALA 122 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 2wesA1 CYS 123 H -0.47 0.39 -0.18 -0.55 8.50 7.69 2wesA1 CYS 123 HA -0.05 0.14 0.47 -0.75 4.58 4.39 2wesA1 CYS 123 HB2 -1.19 0.10 0.02 -0.04 2.97 1.86 2wesA1 CYS 123 HB3 -0.67 -0.17 0.01 -0.04 2.97 2.10 2wesA1 TYR 124 H -0.12 0.62 -0.06 -0.55 8.29 8.18 2wesA1 TYR 124 HA 0.02 0.18 1.06 -0.75 4.56 5.07 2wesA1 TYR 124 HB2 -0.03 0.06 0.07 -0.04 3.06 3.12 2wesA1 TYR 124 HB3 0.03 -0.14 -0.07 -0.04 2.98 2.76 2wesA1 TYR 124 HD2 -0.09 0.00 -0.07 -0.04 7.15 6.95 2wesA1 TYR 124 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.61 2wesA1 LEU 125 H 0.23 0.21 0.11 -0.55 8.37 8.38 2wesA1 LEU 125 HA 0.04 0.17 0.53 -0.75 4.35 4.34 2wesA1 LEU 125 HB2 0.17 -0.05 0.09 -0.04 1.64 1.81 2wesA1 LEU 125 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.54 2wesA1 LEU 125 HG 0.23 -0.01 0.09 -0.04 1.64 1.90 2wesA1 LEU 125 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 2wesA1 LEU 125 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 2wesA1 THR 126 H 0.14 0.13 -0.14 -0.55 8.28 7.85 2wesA1 THR 126 HA -0.17 0.07 0.28 -0.75 4.39 3.81 2wesA1 THR 126 HB -0.03 -0.04 -0.09 -0.04 4.32 4.12 2wesA1 THR 126 HG23 -0.11 0.04 -0.10 -0.04 1.22 1.01 2wesA1 HIS 127 H 0.09 0.28 -0.62 -0.55 8.41 7.61 2wesA1 HIS 127 HA -0.45 -0.03 0.23 -0.75 4.63 3.63 2wesA1 HIS 127 HB2 0.01 -0.04 -0.14 -0.04 3.26 3.06 2wesA1 HIS 127 HB3 -0.03 0.27 0.03 -0.04 3.20 3.43 2wesA1 HIS 127 HD2 0.01 0.08 -0.31 -0.04 6.97 6.70 2wesA1 HIS 127 HE1 0.19 -0.00 -0.01 -0.04 7.75 7.88 2wesA1 ARG 128 H 0.02 0.46 -0.11 -0.55 8.46 8.28 2wesA1 ARG 128 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2wesA1 ARG 128 HB2 -0.06 0.10 0.13 -0.04 1.90 2.03 2wesA1 ARG 128 HB3 -0.03 0.00 -0.03 -0.04 1.80 1.71 2wesA1 ARG 128 HG2 0.04 0.07 0.10 -0.04 1.67 1.83 2wesA1 ARG 128 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2wesA1 ARG 128 HD2 0.12 -0.07 -0.05 -0.04 3.22 3.18 2wesA1 ARG 128 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 2wesA1 LEU 129 H -0.18 0.31 -0.15 -0.55 8.37 7.80 2wesA1 LEU 129 HA -0.17 0.06 0.32 -0.75 4.35 3.80 2wesA1 LEU 129 HB2 -0.29 -0.03 0.04 -0.04 1.64 1.32 2wesA1 LEU 129 HB3 -0.27 0.06 -0.12 -0.04 1.64 1.27 2wesA1 LEU 129 HG -0.42 0.09 -0.13 -0.04 1.64 1.13 2wesA1 LEU 129 HD13 -0.35 0.01 -0.15 -0.04 0.93 0.40 2wesA1 LEU 129 HD23 -1.14 -0.03 -0.14 -0.04 0.89 -0.46 2wesA1 CYS 130 H -0.30 0.54 -0.34 -0.55 8.50 7.85 2wesA1 CYS 130 HA 0.04 0.05 0.35 -0.75 4.58 4.26 2wesA1 CYS 130 HB2 -1.11 0.12 0.05 -0.04 2.97 1.99 2wesA1 CYS 130 HB3 -0.76 -0.05 -0.12 -0.04 2.97 1.99 2wesA1 GLU 131 H -0.21 0.46 -0.10 -0.55 8.60 8.20 2wesA1 GLU 131 HA 0.06 0.01 0.38 -0.75 4.29 3.98 2wesA1 GLU 131 HB2 0.00 0.08 0.17 -0.04 2.09 2.30 2wesA1 GLU 131 HB3 0.06 -0.03 0.02 -0.04 1.99 2.00 2wesA1 GLU 131 HG2 -0.18 0.09 0.04 -0.04 2.34 2.25 2wesA1 GLU 131 HG3 0.16 -0.06 -0.02 -0.04 2.34 2.38 2wesA1 ALA 132 H -0.04 0.50 -0.25 -0.55 8.40 8.07 2wesA1 ALA 132 HA 0.01 0.11 0.71 -0.75 4.34 4.41 2wesA1 ALA 132 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2wesA1 LYS 133 H 0.03 0.34 -0.49 -0.55 8.42 7.75 2wesA1 LYS 133 HA 0.04 0.02 0.40 -0.75 4.32 4.03 2wesA1 LYS 133 HB2 0.02 0.07 -0.14 -0.04 1.87 1.78 2wesA1 LYS 133 HB3 0.02 -0.03 0.28 -0.04 1.79 2.01 2wesA1 LYS 133 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 2wesA1 LYS 133 HG3 0.06 0.10 -0.11 -0.04 1.46 1.47 2wesA1 LYS 133 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2wesA1 LYS 133 HD3 -0.01 0.07 -0.16 -0.04 1.68 1.54 2wesA1 LYS 133 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2wesA1 LYS 133 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 2wesA1 ARG 134 H -0.06 0.47 -0.12 -0.55 8.46 8.19 2wesA1 ARG 134 HA -0.05 0.13 0.65 -0.75 4.34 4.31 2wesA1 ARG 134 HB2 -0.19 -0.16 -0.01 -0.04 1.90 1.50 2wesA1 ARG 134 HB3 -0.17 0.16 -0.04 -0.04 1.80 1.71 2wesA1 ARG 134 HG2 -0.09 -0.06 -0.11 -0.04 1.67 1.37 2wesA1 ARG 134 HG3 -0.14 -0.10 -0.10 -0.04 1.67 1.30 2wesA1 ARG 134 HD2 -0.06 0.13 0.01 -0.04 3.22 3.26 2wesA1 ARG 134 HD3 -0.07 0.15 -0.26 -0.04 3.22 3.00 2wesA1 ALA 135 H -0.09 0.54 -0.07 -0.55 8.40 8.23 2wesA1 ALA 135 HA -0.25 0.07 0.65 -0.75 4.34 4.05 2wesA1 ALA 135 HB3 -0.18 0.04 0.02 -0.04 1.41 1.25 2wesA1 PRO 136 HA -0.21 0.14 0.54 -0.51 4.44 4.40 2wesA1 PRO 136 HB2 -0.53 -0.06 0.09 -0.04 2.28 1.74 2wesA1 PRO 136 HB3 -0.45 0.04 0.07 -0.04 2.02 1.63 2wesA1 PRO 136 HG2 -1.36 0.02 -0.07 -0.04 2.03 0.59 2wesA1 PRO 136 HG3 -1.68 0.03 0.01 -0.04 2.03 0.34 2wesA1 PRO 136 HD2 -1.51 0.08 0.15 -0.04 3.68 2.37 2wesA1 PRO 136 HD3 -0.76 0.17 0.12 -0.04 3.65 3.14 2wesA1 ARG 137 H -0.57 0.12 -0.43 -0.55 8.46 7.03 2wesA1 ARG 137 HA -0.22 0.19 0.94 -0.75 4.34 4.50 2wesA1 ARG 137 HB2 -1.31 -0.06 -0.10 -0.04 1.90 0.39 2wesA1 ARG 137 HB3 -0.54 0.11 -0.21 -0.04 1.80 1.12 2wesA1 ARG 137 HG2 -0.17 0.00 -0.35 -0.04 1.67 1.12 2wesA1 ARG 137 HG3 -0.38 -0.12 -0.44 -0.04 1.67 0.69 2wesA1 ARG 137 HD2 -0.25 -0.03 -0.14 -0.04 3.22 2.77 2wesA1 ARG 137 HD3 -0.06 0.18 -0.11 -0.04 3.22 3.19 2wesA1 MET 138 H -0.10 0.52 0.10 -0.55 8.47 8.44 2wesA1 MET 138 HA -0.03 0.19 0.65 -0.75 4.52 4.58 2wesA1 MET 138 HB2 -0.01 -0.13 0.05 -0.04 2.15 2.02 2wesA1 MET 138 HB3 0.01 -0.08 0.08 -0.04 2.03 2.00 2wesA1 MET 138 HG2 -0.02 0.04 -0.10 -0.04 2.63 2.51 2wesA1 MET 138 HG3 -0.00 -0.04 -0.05 -0.04 2.56 2.43 2wesA1 MET 138 HE3 0.00 -0.03 0.03 -0.04 2.10 2.06 2wesA1 LEU 139 H 0.06 0.23 0.16 -0.55 8.37 8.28 2wesA1 LEU 139 HA 0.28 0.13 0.34 -0.75 4.35 4.34 2wesA1 LEU 139 HB2 0.05 -0.02 0.13 -0.04 1.64 1.77 2wesA1 LEU 139 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 2wesA1 LEU 139 HG 0.09 0.02 0.10 -0.04 1.64 1.80 2wesA1 LEU 139 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2wesA1 LEU 139 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 2wesA1 ASP 140 H 0.06 0.03 -0.34 -0.55 8.40 7.60 2wesA1 ASP 140 HA 0.05 0.18 0.50 -0.75 4.63 4.60 2wesA1 ASP 140 HB2 0.03 0.03 0.13 -0.04 2.71 2.86 2wesA1 ASP 140 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 2wesA1 GLY 141 H 0.15 0.61 -0.55 -0.55 8.43 8.10 2wesA1 GLY 141 HA2 0.23 0.06 0.20 -0.51 4.01 3.99 2wesA1 GLY 141 HA3 0.12 0.12 0.56 -0.51 4.01 4.29 2wesA1 SER 142 H 0.02 -0.01 -0.31 -0.55 8.46 7.62 2wesA1 SER 142 HA 0.01 0.09 0.52 -0.75 4.49 4.35 2wesA1 SER 142 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 2wesA1 SER 142 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 2wesA1 LEU 143 H -0.02 0.06 0.18 -0.55 8.37 8.05 2wesA1 LEU 143 HA -0.08 0.23 0.54 -0.75 4.35 4.28 2wesA1 LEU 143 HB2 -0.03 0.00 0.18 -0.04 1.64 1.76 2wesA1 LEU 143 HB3 -0.10 -0.13 -0.00 -0.04 1.64 1.37 2wesA1 LEU 143 HG -0.15 -0.02 -0.01 -0.04 1.64 1.42 2wesA1 LEU 143 HD13 0.13 0.06 0.04 -0.04 0.93 1.12 2wesA1 LEU 143 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.80 2wesA1 PHE 144 H -0.06 0.54 0.30 -0.55 8.34 8.58 2wesA1 PHE 144 HA -0.12 0.07 0.33 -0.75 4.62 4.15 2wesA1 PHE 144 HB2 -0.18 0.02 0.03 -0.04 3.15 2.97 2wesA1 PHE 144 HB3 -0.22 0.14 0.00 -0.04 3.06 2.95 2wesA1 PHE 144 HD2 -0.32 0.10 -0.06 -0.04 7.28 6.96 2wesA1 PHE 144 HE2 -0.76 -0.02 -0.02 -0.04 7.38 6.54 2wesA1 PHE 144 HZ -0.61 -0.03 -0.00 -0.04 7.32 6.63 2wesA1 ALA 145 H -0.74 0.02 -0.26 -0.55 8.40 6.88 2wesA1 ALA 145 HA -0.32 0.07 0.31 -0.75 4.34 3.65 2wesA1 ALA 145 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.22 2wesA1 SER 146 H -0.08 0.20 -0.48 -0.55 8.46 7.56 2wesA1 SER 146 HA -0.00 0.15 0.62 -0.75 4.49 4.51 2wesA1 SER 146 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.95 2wesA1 SER 146 HB3 -0.01 -0.09 0.02 -0.04 3.93 3.80 2wesA1 GLU 159 HA 0.02 0.08 0.16 -0.75 4.29 3.79 2wesA1 GLU 159 HB2 0.03 0.12 0.10 -0.04 2.09 2.30 2wesA1 GLU 159 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 2wesA1 GLU 159 HG2 0.02 0.14 0.11 -0.04 2.34 2.57 2wesA1 GLU 159 HG3 0.01 -0.69 0.34 -0.04 2.34 1.96 2wesA1 GLN 160 H 0.00 0.14 0.31 -0.55 8.47 8.37 2wesA1 GLN 160 HA -0.00 0.20 1.04 -0.75 4.36 4.84 2wesA1 GLN 160 HB2 0.01 0.00 -3.63 -0.04 2.15 -1.51 2wesA1 GLN 160 HB3 0.01 0.09 -14.44 -0.04 2.02 -12.36 2wesA1 GLN 160 HG2 -0.00 -0.05 0.45 -0.04 2.40 2.76 2wesA1 GLN 160 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.20 2wesA1 GLN 160 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.89 2wesA1 GLN 160 HE22 0.00 0.02 -0.47 -0.04 7.69 7.20 2wesA1 ARG 161 H -0.00 0.06 0.07 -0.55 8.46 8.03 2wesA1 ARG 161 HA -0.01 0.15 0.45 -0.75 4.34 4.18 2wesA1 ARG 161 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 2wesA1 ARG 161 HB3 -0.02 0.06 0.03 -0.04 1.80 1.83 2wesA1 ARG 161 HG2 -0.10 -0.01 -0.01 -0.04 1.67 1.51 2wesA1 ARG 161 HG3 -0.15 0.03 -0.12 -0.04 1.67 1.39 2wesA1 ARG 161 HD2 -0.09 0.05 0.13 -0.04 3.22 3.27 2wesA1 ARG 161 HD3 -0.08 -0.03 0.04 -0.04 3.22 3.11 2wesA1 ALA 162 H -0.02 0.18 -0.42 -0.55 8.40 7.61 2wesA1 ALA 162 HA -0.04 0.09 0.38 -0.75 4.34 4.02 2wesA1 ALA 162 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 2wesA1 GLN 163 H -0.08 0.11 -0.45 -0.55 8.47 7.51 2wesA1 GLN 163 HA -0.23 0.02 0.47 -0.75 4.36 3.87 2wesA1 GLN 163 HB2 -0.15 -0.00 0.10 -0.04 2.15 2.06 2wesA1 GLN 163 HB3 -0.35 0.11 0.05 -0.04 2.02 1.79 2wesA1 GLN 163 HG2 -0.24 0.02 0.05 -0.04 2.40 2.19 2wesA1 GLN 163 HG3 -0.78 0.00 0.04 -0.04 2.39 1.61 2wesA1 GLN 163 HE21 -0.10 -0.02 -0.05 -0.04 6.97 6.76 2wesA1 GLN 163 HE22 -0.20 0.04 -0.01 -0.04 7.69 7.48 2wesA1 PHE 164 H -0.01 0.20 -0.43 -0.55 8.34 7.54 2wesA1 PHE 164 HA 0.05 0.23 0.76 -0.75 4.62 4.91 2wesA1 PHE 164 HB2 -0.16 -0.06 0.21 -0.04 3.15 3.10 2wesA1 PHE 164 HB3 0.23 0.02 0.16 -0.04 3.06 3.43 2wesA1 PHE 164 HD2 -0.03 0.03 0.03 -0.04 7.28 7.26 2wesA1 PHE 164 HE2 0.05 -0.04 0.03 -0.04 7.38 7.37 2wesA1 PHE 164 HZ 0.10 0.02 -0.00 -0.04 7.32 7.39 2wesA1 PRO 165 HA -0.16 0.22 0.50 -0.51 4.44 4.49 2wesA1 PRO 165 HB2 -0.30 -0.10 0.19 -0.04 2.28 2.02 2wesA1 PRO 165 HB3 -0.13 0.05 0.09 -0.04 2.02 1.99 2wesA1 PRO 165 HG2 -0.05 -0.13 -0.01 -0.04 2.03 1.80 2wesA1 PRO 165 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 2wesA1 PRO 165 HD2 0.10 0.11 -0.57 -0.04 3.68 3.28 2wesA1 PRO 165 HD3 -0.04 0.17 -0.55 -0.04 3.65 3.19 2wesA1 TYR 166 H 0.12 0.42 0.24 -0.55 8.29 8.51 2wesA1 TYR 166 HA 0.23 0.03 0.48 -0.75 4.56 4.54 2wesA1 TYR 166 HB2 0.05 0.10 0.07 -0.04 3.06 3.25 2wesA1 TYR 166 HB3 0.11 0.00 0.13 -0.04 2.98 3.17 2wesA1 TYR 166 HD2 -0.10 0.20 -0.03 -0.04 7.15 7.18 2wesA1 TYR 166 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.78 2wesA1 ALA 167 H 0.24 0.60 0.27 -0.55 8.40 8.96 2wesA1 ALA 167 HA -0.45 0.15 0.74 -0.75 4.34 4.03 2wesA1 ALA 167 HB3 -0.09 -0.04 -0.22 -0.04 1.41 1.01 2wesA1 TYR 168 H 0.09 0.09 0.14 -0.55 8.29 8.06 2wesA1 TYR 168 HA -0.02 0.25 1.04 -0.75 4.56 5.09 2wesA1 TYR 168 HB2 0.24 -0.13 -0.11 -0.04 3.06 3.01 2wesA1 TYR 168 HB3 0.13 0.21 0.02 -0.04 2.98 3.29 2wesA1 TYR 168 HD2 0.10 0.04 -0.10 -0.04 7.15 7.15 2wesA1 TYR 168 HE2 0.23 -0.03 -0.13 -0.04 6.85 6.89 2wesA1 HIS 169 H 0.07 0.67 0.09 -0.55 8.41 8.69 2wesA1 HIS 169 HA -0.12 0.28 0.84 -0.75 4.63 4.87 2wesA1 HIS 169 HB2 0.06 0.04 -0.01 -0.04 3.26 3.31 2wesA1 HIS 169 HB3 0.04 -0.05 -0.18 -0.04 3.20 2.96 2wesA1 HIS 169 HD2 0.01 -0.10 -0.07 -0.04 6.97 6.76 2wesA1 HIS 169 HE1 0.06 0.01 -0.21 -0.04 7.75 7.56 2wesA1 PHE 170 H -0.13 0.58 0.27 -0.55 8.34 8.51 2wesA1 PHE 170 HA 0.12 0.22 0.25 -0.75 4.62 4.46 2wesA1 PHE 170 HB2 0.15 0.07 0.15 -0.04 3.15 3.48 2wesA1 PHE 170 HB3 0.16 0.15 0.01 -0.04 3.06 3.34 2wesA1 PHE 170 HD2 0.34 0.01 -0.49 -0.04 7.28 7.09 2wesA1 PHE 170 HE2 0.21 -0.06 -0.20 -0.04 7.38 7.29 2wesA1 PHE 170 HZ 0.11 -0.08 -0.17 -0.04 7.32 7.14 2wesA1 ASP 171 H 0.29 0.72 0.22 -0.55 8.40 9.08 2wesA1 ASP 171 HA 0.21 0.09 0.74 -0.75 4.63 4.93 2wesA1 ASP 171 HB2 0.14 0.08 0.05 -0.04 2.71 2.94 2wesA1 ASP 171 HB3 0.12 0.02 0.08 -0.04 2.70 2.88 2wesA1 ALA 172 H 0.19 0.64 0.14 -0.55 8.40 8.82 2wesA1 ALA 172 HA 0.19 0.00 0.24 -0.75 4.34 4.02 2wesA1 ALA 172 HB3 0.13 -0.02 -0.02 -0.04 1.41 1.46 2wesA1 ASP 173 H 0.10 0.24 -0.06 -0.55 8.40 8.13 2wesA1 ASP 173 HA 0.07 0.05 0.50 -0.75 4.63 4.50 2wesA1 ASP 173 HB2 0.07 0.02 0.08 -0.04 2.71 2.84 2wesA1 ASP 173 HB3 0.05 0.06 -0.09 -0.04 2.70 2.69 2wesA1 GLU 174 H 0.07 0.10 -0.29 -0.55 8.60 7.92 2wesA1 GLU 174 HA 0.04 0.08 0.35 -0.75 4.29 4.00 2wesA1 GLU 174 HB2 0.05 0.05 0.15 -0.04 2.09 2.29 2wesA1 GLU 174 HB3 0.03 0.27 0.17 -0.04 1.99 2.41 2wesA1 GLU 174 HG2 0.06 -0.12 -0.01 -0.04 2.34 2.23 2wesA1 GLU 174 HG3 0.05 0.01 -0.06 -0.04 2.34 2.30 2wesA1 VAL 175 H -0.03 0.51 -0.13 -0.55 8.24 8.04 2wesA1 VAL 175 HA -0.01 0.09 0.30 -0.75 4.13 3.76 2wesA1 VAL 175 HB -0.56 0.04 -0.00 -0.04 2.12 1.55 2wesA1 VAL 175 HG13 -0.27 0.02 -0.03 -0.04 0.97 0.65 2wesA1 VAL 175 HG23 -0.22 -0.01 -0.13 -0.04 0.95 0.55 2wesA1 ALA 176 H 0.02 0.46 -0.25 -0.55 8.40 8.09 2wesA1 ALA 176 HA 0.09 -0.03 0.32 -0.75 4.34 3.97 2wesA1 ALA 176 HB3 0.15 0.02 -0.01 -0.04 1.41 1.53 2wesA1 ARG 177 H -0.01 0.51 -0.20 -0.55 8.46 8.21 2wesA1 ARG 177 HA -0.20 -0.01 0.34 -0.75 4.34 3.71 2wesA1 ARG 177 HB2 -0.00 0.15 0.18 -0.04 1.90 2.19 2wesA1 ARG 177 HB3 0.00 0.08 0.06 -0.04 1.80 1.89 2wesA1 ARG 177 HG2 -0.04 0.01 -0.00 -0.04 1.67 1.59 2wesA1 ARG 177 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.56 2wesA1 ARG 177 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.11 2wesA1 ARG 177 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2wesA1 TYR 178 H 0.10 0.69 -0.06 -0.55 8.29 8.47 2wesA1 TYR 178 HA -0.06 0.02 0.40 -0.75 4.56 4.17 2wesA1 TYR 178 HB2 -0.00 0.06 0.04 -0.04 3.06 3.12 2wesA1 TYR 178 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 2wesA1 TYR 178 HD2 0.04 0.00 -0.10 -0.04 7.15 7.05 2wesA1 TYR 178 HE2 0.10 0.01 -0.09 -0.04 6.85 6.83 2wesA1 LEU 179 H 0.01 0.59 -0.20 -0.55 8.37 8.22 2wesA1 LEU 179 HA -0.09 0.07 0.54 -0.75 4.35 4.11 2wesA1 LEU 179 HB2 0.11 0.00 0.01 -0.04 1.64 1.72 2wesA1 LEU 179 HB3 0.14 0.02 -0.13 -0.04 1.64 1.63 2wesA1 LEU 179 HG 0.14 0.14 -0.03 -0.04 1.64 1.85 2wesA1 LEU 179 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 2wesA1 LEU 179 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2wesA1 SER 180 H -0.66 0.74 -0.04 -0.55 8.46 7.95 2wesA1 SER 180 HA -1.85 -0.03 0.45 -0.75 4.49 2.31 2wesA1 SER 180 HB2 -2.00 -0.06 0.03 -0.04 3.95 1.88 2wesA1 SER 180 HB3 -2.89 -0.01 0.09 -0.04 3.93 1.08 2wesA1 GLU 181 H -0.40 0.44 -0.28 -0.55 8.60 7.81 2wesA1 GLU 181 HA -0.24 0.00 0.42 -0.75 4.29 3.72 2wesA1 GLU 181 HB2 -0.21 0.07 0.12 -0.04 2.09 2.03 2wesA1 GLU 181 HB3 -0.27 0.15 0.12 -0.04 1.99 1.95 2wesA1 GLU 181 HG2 -0.15 0.01 -0.10 -0.04 2.34 2.06 2wesA1 GLU 181 HG3 -0.13 -0.05 0.03 -0.04 2.34 2.15 2wesA1 TYR 182 H -0.19 0.46 -0.04 -0.55 8.29 7.97 2wesA1 TYR 182 HA -0.19 0.03 0.45 -0.75 4.56 4.10 2wesA1 TYR 182 HB2 -0.33 0.01 0.12 -0.04 3.06 2.82 2wesA1 TYR 182 HB3 -0.16 0.08 0.19 -0.04 2.98 3.05 2wesA1 TYR 182 HD2 -0.08 -0.04 -0.16 -0.04 7.15 6.84 2wesA1 TYR 182 HE2 -0.07 0.11 -0.02 -0.04 6.85 6.83 2wesA1 ALA 183 H 0.05 0.62 -0.19 -0.55 8.40 8.34 2wesA1 ALA 183 HA 0.12 0.10 0.30 -0.75 4.34 4.10 2wesA1 ALA 183 HB3 0.35 -0.02 -0.06 -0.04 1.41 1.64 2wesA1 ILE 184 H -0.11 0.70 -0.02 -0.55 8.25 8.27 2wesA1 ILE 184 HA 0.04 0.11 0.56 -0.75 4.18 4.14 2wesA1 ILE 184 HB -0.14 0.06 0.15 -0.04 1.89 1.93 2wesA1 ILE 184 HG12 0.09 0.05 0.00 -0.04 1.49 1.59 2wesA1 ILE 184 HG13 -0.08 -0.01 0.05 -0.04 1.21 1.12 2wesA1 ILE 184 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2wesA1 ILE 184 HD13 -0.35 -0.05 -0.09 -0.04 0.88 0.36 2wesA1 ALA 185 H -0.12 0.61 -0.19 -0.55 8.40 8.15 2wesA1 ALA 185 HA -0.08 -0.03 0.43 -0.75 4.34 3.90 2wesA1 ALA 185 HB3 -0.17 0.03 0.11 -0.04 1.41 1.34 2wesA1 ARG 186 H -0.10 0.22 -0.75 -0.55 8.46 7.27 2wesA1 ARG 186 HA -0.10 0.15 0.87 -0.75 4.34 4.51 2wesA1 ARG 186 HB2 -0.13 0.04 0.10 -0.04 1.90 1.88 2wesA1 ARG 186 HB3 -0.09 -0.05 0.17 -0.04 1.80 1.79 2wesA1 ARG 186 HG2 -0.20 -0.04 -0.01 -0.04 1.67 1.38 2wesA1 ARG 186 HG3 -0.31 -0.03 -0.26 -0.04 1.67 1.03 2wesA1 ARG 186 HD2 -0.80 0.06 -0.06 -0.04 3.22 2.37 2wesA1 ARG 186 HD3 -0.26 -0.03 -0.06 -0.04 3.22 2.83 2wesA1 GLY 187 H -0.02 0.43 -0.20 -0.55 8.43 8.09 2wesA1 GLY 187 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 2wesA1 GLY 187 HA3 0.00 0.10 0.46 -0.51 4.01 4.07 2wesA1 VAL 188 H 0.05 0.41 -0.00 -0.55 8.24 8.15 2wesA1 VAL 188 HA 0.07 0.20 0.77 -0.75 4.13 4.40 2wesA1 VAL 188 HB 0.22 -0.08 -0.27 -0.04 2.12 1.94 2wesA1 VAL 188 HG13 0.13 -0.02 -0.29 -0.04 0.97 0.75 2wesA1 VAL 188 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 2wesA1 ARG 189 H 0.06 0.52 0.44 -0.55 8.46 8.92 2wesA1 ARG 189 HA 0.09 0.07 0.69 -0.75 4.34 4.44 2wesA1 ARG 189 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 2wesA1 ARG 189 HB3 0.04 -0.08 0.22 -0.04 1.80 1.94 2wesA1 ARG 189 HG2 0.04 -0.01 -0.27 -0.04 1.67 1.39 2wesA1 ARG 189 HG3 0.05 0.02 0.04 -0.04 1.67 1.73 2wesA1 ARG 189 HD2 0.03 0.03 -0.01 -0.04 3.22 3.22 2wesA1 ARG 189 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 2wesA1 HIS 190 H 0.17 0.21 0.19 -0.55 8.41 8.43 2wesA1 HIS 190 HA 0.11 0.22 0.98 -0.75 4.63 5.18 2wesA1 HIS 190 HB2 0.24 0.08 -0.07 -0.04 3.26 3.47 2wesA1 HIS 190 HB3 0.11 -0.01 0.13 -0.04 3.20 3.38 2wesA1 HIS 190 HD2 0.24 0.10 -0.01 -0.04 6.97 7.26 2wesA1 HIS 190 HE1 0.12 -0.02 -0.09 -0.04 7.75 7.73 2wesA1 VAL 191 H -0.00 0.76 0.36 -0.55 8.24 8.80 2wesA1 VAL 191 HA -0.28 0.17 0.92 -0.75 4.13 4.20 2wesA1 VAL 191 HB -0.13 -0.03 0.03 -0.04 2.12 1.95 2wesA1 VAL 191 HG13 -0.57 -0.02 -0.25 -0.04 0.97 0.08 2wesA1 VAL 191 HG23 -0.11 0.02 -0.24 -0.04 0.95 0.57 2wesA1 VAL 192 H -0.27 0.25 0.09 -0.55 8.24 7.76 2wesA1 VAL 192 HA -0.10 0.34 1.00 -0.75 4.13 4.61 2wesA1 VAL 192 HB -0.08 0.00 0.16 -0.04 2.12 2.16 2wesA1 VAL 192 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2wesA1 VAL 192 HG23 -0.23 0.01 -0.12 -0.04 0.95 0.57 2wesA1 ASP 193 H -0.03 0.67 0.18 -0.55 8.40 8.66 2wesA1 ASP 193 HA 0.04 0.05 0.54 -0.75 4.63 4.51 2wesA1 ASP 193 HB2 -0.10 0.14 -0.57 -0.04 2.71 2.13 2wesA1 ASP 193 HB3 -0.01 0.02 -0.29 -0.04 2.70 2.37 2wesA1 ASP 194 H 0.04 0.14 0.16 -0.55 8.40 8.20 2wesA1 ASP 194 HA 0.02 0.12 0.97 -0.75 4.63 4.99 2wesA1 ASP 194 HB2 0.03 -0.02 0.12 -0.04 2.71 2.81 2wesA1 ASP 194 HB3 0.03 0.19 -0.09 -0.04 2.70 2.78 2wesA1 VAL 195 H 0.02 0.12 0.05 -0.55 8.24 7.87 2wesA1 VAL 195 HA 0.05 0.18 0.63 -0.75 4.13 4.23 2wesA1 VAL 195 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 2wesA1 VAL 195 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2wesA1 VAL 195 HG23 0.02 0.01 -0.16 -0.04 0.95 0.77 2wesA1 GLN 196 H 0.08 0.78 0.33 -0.55 8.47 9.12 2wesA1 GLN 196 HA 0.04 0.13 0.73 -0.75 4.36 4.51 2wesA1 GLN 196 HB2 0.08 0.08 -0.01 -0.04 2.15 2.26 2wesA1 GLN 196 HB3 0.05 -0.00 -0.01 -0.04 2.02 2.01 2wesA1 GLN 196 HG2 0.04 -0.03 -0.18 -0.04 2.40 2.18 2wesA1 GLN 196 HG3 0.06 0.01 -0.12 -0.04 2.39 2.29 2wesA1 GLN 196 HE21 0.03 0.02 -0.04 -0.04 6.97 6.95 2wesA1 GLN 196 HE22 0.06 0.07 -0.20 -0.04 7.69 7.58 2wesA1 HIS 197 H 0.11 0.27 0.21 -0.55 8.41 8.45 2wesA1 HIS 197 HA -0.05 0.16 0.67 -0.75 4.63 4.66 2wesA1 HIS 197 HB2 -0.09 0.11 -0.17 -0.04 3.26 3.07 2wesA1 HIS 197 HB3 -0.16 -0.07 -0.03 -0.04 3.20 2.89 2wesA1 HIS 197 HD2 -0.09 0.03 0.05 -0.04 6.97 6.92 2wesA1 HIS 197 HE1 -0.22 -0.04 -0.11 -0.04 7.75 7.32 2wesA1 VAL 198 H -0.39 0.28 0.10 -0.55 8.24 7.69 2wesA1 VAL 198 HA -0.21 0.12 1.05 -0.75 4.13 4.33 2wesA1 VAL 198 HB -0.22 0.06 0.11 -0.04 2.12 2.02 2wesA1 VAL 198 HG13 -0.26 0.03 -0.10 -0.04 0.97 0.59 2wesA1 VAL 198 HG23 -0.11 -0.03 -0.18 -0.04 0.95 0.59 2wesA1 GLY 199 H -0.16 0.67 0.29 -0.55 8.43 8.68 2wesA1 GLY 199 HA2 -0.24 0.12 0.57 -0.51 4.01 3.95 2wesA1 GLY 199 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 2wesA1 GLN 200 H -0.03 0.25 0.20 -0.55 8.47 8.34 2wesA1 GLN 200 HA -0.04 0.22 0.87 -0.75 4.36 4.66 2wesA1 GLN 200 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 2wesA1 GLN 200 HB3 0.01 0.02 -0.11 -0.04 2.02 1.89 2wesA1 GLN 200 HG2 -0.07 0.07 -0.39 -0.04 2.40 1.97 2wesA1 GLN 200 HG3 -0.11 -0.06 -0.46 -0.04 2.39 1.72 2wesA1 GLN 200 HE21 -0.03 0.07 -0.02 -0.04 6.97 6.95 2wesA1 GLN 200 HE22 -0.03 0.28 -0.01 -0.04 7.69 7.89 2wesA1 ASP 201 H 0.05 0.60 0.12 -0.55 8.40 8.63 2wesA1 ASP 201 HA 0.02 0.16 0.60 -0.75 4.63 4.66 2wesA1 ASP 201 HB2 -0.00 -0.05 0.18 -0.04 2.71 2.79 2wesA1 ASP 201 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 2wesA1 GLU 202 H -0.01 0.16 0.15 -0.55 8.60 8.35 2wesA1 GLU 202 HA 0.00 0.13 0.36 -0.75 4.29 4.03 2wesA1 GLU 202 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2wesA1 GLU 202 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.01 2wesA1 GLU 202 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.18 2wesA1 GLU 202 HG3 -0.01 0.02 0.07 -0.04 2.34 2.39 2wesA1 ARG 203 H -0.02 -0.03 -0.29 -0.55 8.46 7.56 2wesA1 ARG 203 HA 0.02 0.24 0.66 -0.75 4.34 4.49 2wesA1 ARG 203 HB2 -0.22 -0.08 0.01 -0.04 1.90 1.57 2wesA1 ARG 203 HB3 -0.06 0.06 0.12 -0.04 1.80 1.87 2wesA1 ARG 203 HG2 -0.09 0.07 -0.03 -0.04 1.67 1.58 2wesA1 ARG 203 HG3 -0.13 -0.11 -0.04 -0.04 1.67 1.35 2wesA1 ARG 203 HD2 -0.52 -0.00 0.00 -0.04 3.22 2.66 2wesA1 ARG 203 HD3 -0.26 0.04 0.01 -0.04 3.22 2.97 2wesA1 GLY 204 H 0.08 0.45 -0.41 -0.55 8.43 8.00 2wesA1 GLY 204 HA2 0.06 0.08 0.21 -0.51 4.01 3.85 2wesA1 GLY 204 HA3 0.10 0.17 0.60 -0.51 4.01 4.36 2wesA1 TRP 205 H 0.37 -0.09 -0.30 -0.55 7.97 7.41 2wesA1 TRP 205 HA -0.11 0.08 0.63 -0.75 4.62 4.47 2wesA1 TRP 205 HB2 -0.11 -0.11 0.03 -0.04 3.23 3.00 2wesA1 TRP 205 HB3 -0.15 0.16 0.03 -0.04 3.23 3.23 2wesA1 TRP 205 HD1 -0.09 0.06 -0.41 -0.04 7.22 6.74 2wesA1 TRP 205 HE1 -0.10 0.06 -0.02 -0.04 10.20 10.10 2wesA1 TRP 205 HE3 -0.50 0.09 0.03 -0.04 7.59 7.17 2wesA1 TRP 205 HZ2 -0.16 0.03 -0.00 -0.04 7.44 7.27 2wesA1 TRP 205 HZ3 -2.55 0.07 -0.05 -0.04 7.13 4.55 2wesA1 TRP 205 HH2 -0.55 0.07 -0.07 -0.04 7.19 6.61 2wesA1 ILE 206 H -0.11 0.06 0.15 -0.55 8.25 7.81 2wesA1 ILE 206 HA -0.19 0.28 0.73 -0.75 4.18 4.25 2wesA1 ILE 206 HB -0.45 0.01 0.06 -0.04 1.89 1.47 2wesA1 ILE 206 HG12 -0.27 0.09 -0.06 -0.04 1.49 1.21 2wesA1 ILE 206 HG13 -0.22 -0.00 0.01 -0.04 1.21 0.96 2wesA1 ILE 206 HG23 -1.23 0.01 -0.16 -0.04 0.93 -0.50 2wesA1 ILE 206 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.48 2wesA1 SER 207 H -0.10 0.47 0.10 -0.55 8.46 8.38 2wesA1 SER 207 HA 0.13 0.20 0.74 -0.75 4.49 4.80 2wesA1 SER 207 HB2 0.07 0.00 -0.11 -0.04 3.95 3.87 2wesA1 SER 207 HB3 0.05 -0.04 -0.10 -0.04 3.93 3.80 2wesA1 GLY 208 H -0.14 0.25 0.18 -0.55 8.43 8.18 2wesA1 GLY 208 HA2 0.25 0.15 0.37 -0.51 4.01 4.27 2wesA1 GLY 208 HA3 0.08 0.05 0.30 -0.51 4.01 3.93 2wesA1 VAL 209 H 0.12 0.73 0.31 -0.55 8.24 8.85 2wesA1 VAL 209 HA 0.05 0.17 1.13 -0.75 4.13 4.72 2wesA1 VAL 209 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 2wesA1 VAL 209 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.77 2wesA1 VAL 209 HG23 0.10 0.03 0.01 -0.04 0.95 1.05 2wesA1 HIS 210 H 0.25 0.79 0.33 -0.55 8.41 9.23 2wesA1 HIS 210 HA 0.05 0.17 0.64 -0.75 4.63 4.73 2wesA1 HIS 210 HB2 0.12 -0.07 0.16 -0.04 3.26 3.43 2wesA1 HIS 210 HB3 0.08 0.08 -0.07 -0.04 3.20 3.24 2wesA1 HIS 210 HD2 0.08 0.03 -0.10 -0.04 6.97 6.93 2wesA1 HIS 210 HE1 0.04 -0.02 -0.18 -0.04 7.75 7.54 2wesA1 THR 211 H 0.07 0.76 0.19 -0.55 8.28 8.75 2wesA1 THR 211 HA 0.08 0.27 0.90 -0.75 4.39 4.89 2wesA1 THR 211 HB 0.09 -0.15 -0.01 -0.04 4.32 4.22 2wesA1 THR 211 HG23 0.03 0.04 -0.26 -0.04 1.22 1.00 2wesA1 LYS 212 H 0.07 0.27 0.24 -0.55 8.42 8.45 2wesA1 LYS 212 HA 0.05 0.14 0.53 -0.75 4.32 4.29 2wesA1 LYS 212 HB2 0.06 -0.16 0.23 -0.04 1.87 1.95 2wesA1 LYS 212 HB3 0.04 0.07 -0.01 -0.04 1.79 1.85 2wesA1 LYS 212 HG2 0.04 0.06 0.06 -0.04 1.46 1.57 2wesA1 LYS 212 HG3 0.04 -0.02 0.08 -0.04 1.46 1.52 2wesA1 LYS 212 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2wesA1 LYS 212 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2wesA1 LYS 212 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2wesA1 LYS 212 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 2wesA1 GLN 213 H 0.13 -0.03 -0.04 -0.55 8.47 7.98 2wesA1 GLN 213 HA -0.03 0.29 0.91 -0.75 4.36 4.78 2wesA1 GLN 213 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 2wesA1 GLN 213 HB3 -0.12 0.07 0.12 -0.04 2.02 2.04 2wesA1 GLN 213 HG2 0.04 -0.19 -0.17 -0.04 2.40 2.04 2wesA1 GLN 213 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 2wesA1 GLN 213 HE21 0.01 0.04 -0.04 -0.04 6.97 6.93 2wesA1 GLN 213 HE22 0.02 -0.08 -0.07 -0.04 7.69 7.52 2wesA1 HIS 214 H 0.16 -0.03 -0.13 -0.55 8.41 7.87 2wesA1 HIS 214 HA 0.00 0.29 0.91 -0.75 4.63 5.07 2wesA1 HIS 214 HB2 0.01 -0.07 -0.07 -0.04 3.26 3.09 2wesA1 HIS 214 HB3 0.00 0.07 0.07 -0.04 3.20 3.30 2wesA1 HIS 214 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.96 2wesA1 HIS 214 HE1 -0.01 0.09 -0.01 -0.04 7.75 7.78 2wesA1 GLY 215 H 0.04 0.09 -0.22 -0.55 8.43 7.80 2wesA1 GLY 215 HA2 0.02 0.06 0.25 -0.51 4.01 3.82 2wesA1 GLY 215 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2wesA1 GLU 216 H -0.07 0.12 0.14 -0.55 8.60 8.25 2wesA1 GLU 216 HA -0.20 0.18 0.69 -0.75 4.29 4.20 2wesA1 GLU 216 HB2 -0.47 -0.04 -0.03 -0.04 2.09 1.51 2wesA1 GLU 216 HB3 -0.13 0.02 0.05 -0.04 1.99 1.88 2wesA1 GLU 216 HG2 -0.07 0.02 -0.42 -0.04 2.34 1.83 2wesA1 GLU 216 HG3 -0.29 -0.05 -0.28 -0.04 2.34 1.68 2wesA1 ILE 217 H -0.00 0.61 0.30 -0.55 8.25 8.61 2wesA1 ILE 217 HA 0.03 0.19 0.87 -0.75 4.18 4.52 2wesA1 ILE 217 HB 0.06 -0.09 0.11 -0.04 1.89 1.93 2wesA1 ILE 217 HG12 0.03 0.08 -0.09 -0.04 1.49 1.47 2wesA1 ILE 217 HG13 0.03 0.03 -0.44 -0.04 1.21 0.79 2wesA1 ILE 217 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 2wesA1 ILE 217 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 2wesA1 SER 218 H 0.05 0.24 0.10 -0.55 8.46 8.30 2wesA1 SER 218 HA 0.31 0.14 0.93 -0.75 4.49 5.11 2wesA1 SER 218 HB2 0.07 -0.04 -0.02 -0.04 3.95 3.91 2wesA1 SER 218 HB3 0.13 0.09 0.07 -0.04 3.93 4.18 2wesA1 GLY 219 H 0.10 0.47 0.14 -0.55 8.43 8.59 2wesA1 GLY 219 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 2wesA1 GLY 219 HA3 -0.24 0.05 0.14 -0.51 4.01 3.44 2wesA1 ASP 220 H -0.03 0.31 0.28 -0.55 8.40 8.41 2wesA1 ASP 220 HA 0.22 0.10 0.60 -0.75 4.63 4.80 2wesA1 ASP 220 HB2 0.12 0.10 0.25 -0.04 2.71 3.14 2wesA1 ASP 220 HB3 0.35 0.05 0.10 -0.04 2.70 3.16 2wesA1 LEU 221 H -0.10 0.46 0.28 -0.55 8.37 8.47 2wesA1 LEU 221 HA 0.21 0.26 0.93 -0.75 4.35 4.99 2wesA1 LEU 221 HB2 0.07 0.02 -0.10 -0.04 1.64 1.59 2wesA1 LEU 221 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 2wesA1 LEU 221 HG -0.14 -0.05 -0.41 -0.04 1.64 1.00 2wesA1 LEU 221 HD13 -0.14 0.04 -0.11 -0.04 0.93 0.68 2wesA1 LEU 221 HD23 -0.30 0.00 -0.14 -0.04 0.89 0.41 2wesA1 PHE 222 H 0.11 0.79 0.37 -0.55 8.34 9.07 2wesA1 PHE 222 HA -0.05 0.28 1.01 -0.75 4.62 5.12 2wesA1 PHE 222 HB2 -0.09 0.05 0.15 -0.04 3.15 3.22 2wesA1 PHE 222 HB3 -0.07 -0.10 -0.04 -0.04 3.06 2.81 2wesA1 PHE 222 HD2 -0.03 0.06 -0.11 -0.04 7.28 7.16 2wesA1 PHE 222 HE2 0.02 0.16 -0.19 -0.04 7.38 7.33 2wesA1 PHE 222 HZ 0.02 0.01 -0.28 -0.04 7.32 7.03 2wesA1 VAL 223 H -0.03 0.65 0.32 -0.55 8.24 8.63 2wesA1 VAL 223 HA -0.11 0.33 1.10 -0.75 4.13 4.69 2wesA1 VAL 223 HB -0.08 -0.10 0.13 -0.04 2.12 2.02 2wesA1 VAL 223 HG13 -0.10 -0.00 -0.17 -0.04 0.97 0.66 2wesA1 VAL 223 HG23 -0.11 0.03 -0.19 -0.04 0.95 0.64 2wesA1 ASP 224 H -0.06 0.67 0.18 -0.55 8.40 8.65 2wesA1 ASP 224 HA -0.03 0.11 0.90 -0.75 4.63 4.85 2wesA1 ASP 224 HB2 -0.04 0.08 0.02 -0.04 2.71 2.74 2wesA1 ASP 224 HB3 -0.03 0.06 0.16 -0.04 2.70 2.85 2wesA1 CYS 225 H -0.06 0.71 0.35 -0.55 8.50 8.95 2wesA1 CYS 225 HA -0.06 0.23 0.95 -0.75 4.58 4.94 2wesA1 CYS 225 HB2 -0.12 0.23 0.02 -0.04 2.97 3.06 2wesA1 CYS 225 HB3 -0.10 -0.34 0.16 -0.04 2.97 2.66 2wesA1 THR 226 H -0.05 0.08 -0.08 -0.55 8.28 7.68 2wesA1 THR 226 HA -0.05 0.15 0.54 -0.75 4.39 4.27 2wesA1 THR 226 HB -0.03 0.08 0.17 -0.04 4.32 4.49 2wesA1 THR 226 HG23 -0.03 0.03 0.00 -0.04 1.22 1.18 2wesA1 GLY 227 H -0.09 0.03 -0.40 -0.55 8.43 7.42 2wesA1 GLY 227 HA2 -0.23 -0.07 0.25 -0.51 4.01 3.44 2wesA1 GLY 227 HA3 -0.19 0.17 0.50 -0.51 4.01 3.99 2wesA1 PHE 228 H -0.47 0.15 0.08 -0.55 8.34 7.54 2wesA1 PHE 228 HA -0.11 0.25 0.20 -0.75 4.62 4.20 2wesA1 PHE 228 HB2 -0.08 -0.02 0.05 -0.04 3.15 3.06 2wesA1 PHE 228 HB3 -0.11 0.09 -0.04 -0.04 3.06 2.96 2wesA1 PHE 228 HD2 -0.09 0.14 0.05 -0.04 7.28 7.35 2wesA1 PHE 228 HE2 -0.16 0.11 0.03 -0.04 7.38 7.32 2wesA1 PHE 228 HZ -0.69 0.01 -0.01 -0.04 7.32 6.58 2wesA1 ARG 229 H 0.03 0.02 -0.66 -0.55 8.46 7.30 2wesA1 ARG 229 HA -0.00 0.12 0.28 -0.75 4.34 3.98 2wesA1 ARG 229 HB2 0.01 -0.01 0.02 -0.04 1.90 1.87 2wesA1 ARG 229 HB3 -0.01 -0.03 -0.11 -0.04 1.80 1.61 2wesA1 ARG 229 HG2 -0.01 -0.06 -0.18 -0.04 1.67 1.38 2wesA1 ARG 229 HG3 -0.00 0.06 -0.02 -0.04 1.67 1.67 2wesA1 ARG 229 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 2wesA1 ARG 229 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2wesA1 GLY 230 H -0.02 0.48 -0.28 -0.55 8.43 8.06 2wesA1 GLY 230 HA2 -0.01 -0.11 0.26 -0.51 4.01 3.63 2wesA1 GLY 230 HA3 -0.01 0.19 0.29 -0.51 4.01 3.97 2wesA1 LEU 231 H -0.03 0.04 -0.13 -0.55 8.37 7.71 2wesA1 LEU 231 HA -0.03 0.21 0.18 -0.75 4.35 3.96 2wesA1 LEU 231 HB2 -0.02 0.05 0.01 -0.04 1.64 1.64 2wesA1 LEU 231 HB3 -0.03 -0.13 0.07 -0.04 1.64 1.51 2wesA1 LEU 231 HG -0.04 0.01 -0.31 -0.04 1.64 1.26 2wesA1 LEU 231 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 2wesA1 LEU 231 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 2wesA1 LEU 232 H -0.04 -0.07 -0.19 -0.55 8.37 7.53 2wesA1 LEU 232 HA -0.08 0.21 0.58 -0.75 4.35 4.30 2wesA1 LEU 232 HB2 -0.05 -0.07 0.02 -0.04 1.64 1.50 2wesA1 LEU 232 HB3 -0.10 0.13 -0.06 -0.04 1.64 1.57 2wesA1 LEU 232 HG -0.04 -0.13 0.00 -0.04 1.64 1.43 2wesA1 LEU 232 HD13 -0.03 0.04 -0.17 -0.04 0.93 0.73 2wesA1 LEU 232 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.61 2wesA1 ILE 233 H -0.03 -0.05 -0.08 -0.55 8.25 7.54 2wesA1 ILE 233 HA -0.03 0.14 0.26 -0.75 4.18 3.80 2wesA1 ILE 233 HB -0.01 -0.07 0.00 -0.04 1.89 1.77 2wesA1 ILE 233 HG12 0.05 0.06 0.00 -0.04 1.49 1.55 2wesA1 ILE 233 HG13 0.03 -0.00 -0.05 -0.04 1.21 1.15 2wesA1 ILE 233 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 2wesA1 ILE 233 HD13 0.02 0.04 -0.11 -0.04 0.88 0.78 2wesA1 ASN 234 H -0.01 0.27 -0.11 -0.55 8.53 8.13 2wesA1 ASN 234 HA 0.01 0.18 0.94 -0.75 4.76 5.14 2wesA1 ASN 234 HB2 -0.01 0.12 0.10 -0.04 2.88 3.05 2wesA1 ASN 234 HB3 0.00 0.03 -0.04 -0.04 2.79 2.74 2wesA1 ASN 234 HD21 0.16 -0.08 -0.39 -0.04 7.03 6.67 2wesA1 ASN 234 HD22 0.07 0.47 -0.12 -0.04 7.74 8.12 2wesA1 GLN 235 H -0.02 0.43 0.03 -0.55 8.47 8.36 2wesA1 GLN 235 HA -0.02 0.10 0.33 -0.75 4.36 4.03 2wesA1 GLN 235 HB2 -0.03 0.15 0.18 -0.04 2.15 2.41 2wesA1 GLN 235 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 2wesA1 GLN 235 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 2wesA1 GLN 235 HG3 -0.02 0.16 -0.04 -0.04 2.39 2.44 2wesA1 GLN 235 HE21 -0.01 -0.13 -0.06 -0.04 6.97 6.73 2wesA1 GLN 235 HE22 -0.02 0.51 -0.12 -0.04 7.69 8.02 2wesA1 THR 236 H -0.04 0.09 -0.14 -0.55 8.28 7.64 2wesA1 THR 236 HA -0.05 0.15 0.78 -0.75 4.39 4.52 2wesA1 THR 236 HB -0.09 0.10 0.22 -0.04 4.32 4.51 2wesA1 THR 236 HG23 -0.12 -0.01 -0.13 -0.04 1.22 0.93 2wesA1 LEU 237 H -0.05 0.37 -0.06 -0.55 8.37 8.09 2wesA1 LEU 237 HA -0.05 0.17 0.48 -0.75 4.35 4.20 2wesA1 LEU 237 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 2wesA1 LEU 237 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 2wesA1 LEU 237 HG -0.10 -0.03 -0.09 -0.04 1.64 1.38 2wesA1 LEU 237 HD13 -0.12 -0.06 -0.10 -0.04 0.93 0.61 2wesA1 LEU 237 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 2wesA1 GLY 238 H -0.02 0.20 -0.38 -0.55 8.43 7.68 2wesA1 GLY 238 HA2 0.00 0.12 0.27 -0.51 4.01 3.89 2wesA1 GLY 238 HA3 -0.00 0.02 0.40 -0.51 4.01 3.92 2wesA1 GLY 239 H 0.00 0.30 -0.07 -0.55 8.43 8.12 2wesA1 GLY 239 HA2 0.02 -0.05 0.47 -0.51 4.01 3.94 2wesA1 GLY 239 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 2wesA1 ARG 240 H 0.03 0.05 0.22 -0.55 8.46 8.20 2wesA1 ARG 240 HA 0.06 0.19 0.79 -0.75 4.34 4.62 2wesA1 ARG 240 HB2 0.02 -0.05 0.19 -0.04 1.90 2.01 2wesA1 ARG 240 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.72 2wesA1 ARG 240 HG2 0.03 0.00 0.05 -0.04 1.67 1.71 2wesA1 ARG 240 HG3 0.03 0.16 -0.01 -0.04 1.67 1.80 2wesA1 ARG 240 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2wesA1 ARG 240 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2wesA1 PHE 241 H 0.16 0.22 0.15 -0.55 8.34 8.32 2wesA1 PHE 241 HA -0.02 0.14 0.79 -0.75 4.62 4.77 2wesA1 PHE 241 HB2 -0.01 0.05 -0.11 -0.04 3.15 3.04 2wesA1 PHE 241 HB3 -0.02 -0.02 -0.00 -0.04 3.06 2.97 2wesA1 PHE 241 HD2 -0.04 -0.01 -0.38 -0.04 7.28 6.80 2wesA1 PHE 241 HE2 -0.07 0.06 -0.52 -0.04 7.38 6.81 2wesA1 PHE 241 HZ -0.07 0.01 -0.66 -0.04 7.32 6.55 2wesA1 GLN 242 H -0.64 0.86 0.22 -0.55 8.47 8.36 2wesA1 GLN 242 HA -0.07 0.07 0.74 -0.75 4.36 4.34 2wesA1 GLN 242 HB2 -0.09 -0.03 0.01 -0.04 2.15 2.00 2wesA1 GLN 242 HB3 -0.20 0.08 0.19 -0.04 2.02 2.05 2wesA1 GLN 242 HG2 0.11 0.09 -0.18 -0.04 2.40 2.38 2wesA1 GLN 242 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 2wesA1 GLN 242 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2wesA1 GLN 242 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2wesA1 SER 243 H 0.02 0.17 0.17 -0.55 8.46 8.26 2wesA1 SER 243 HA -0.02 0.27 0.68 -0.75 4.49 4.67 2wesA1 SER 243 HB2 0.13 0.06 0.11 -0.04 3.95 4.21 2wesA1 SER 243 HB3 0.08 0.00 0.16 -0.04 3.93 4.13 2wesA1 PHE 244 H -0.01 0.54 0.21 -0.55 8.34 8.53 2wesA1 PHE 244 HA 0.01 0.20 0.83 -0.75 4.62 4.90 2wesA1 PHE 244 HB2 0.04 0.04 -0.03 -0.04 3.15 3.17 2wesA1 PHE 244 HB3 0.02 -0.03 0.14 -0.04 3.06 3.15 2wesA1 PHE 244 HD2 -0.00 0.05 -0.21 -0.04 7.28 7.07 2wesA1 PHE 244 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 2wesA1 PHE 244 HZ -0.08 0.02 -0.19 -0.04 7.32 7.03 2wesA1 SER 245 H 0.12 0.10 -0.17 -0.55 8.46 7.96 2wesA1 SER 245 HA 0.08 0.30 0.10 -0.75 4.49 4.22 2wesA1 SER 245 HB2 0.06 -0.03 0.01 -0.04 3.95 3.94 2wesA1 SER 245 HB3 0.04 0.03 -0.04 -0.04 3.93 3.93 2wesA1 ASP 246 H 0.08 0.07 -0.38 -0.55 8.40 7.61 2wesA1 ASP 246 HA 0.03 0.09 0.42 -0.75 4.63 4.40 2wesA1 ASP 246 HB2 0.03 0.04 -0.01 -0.04 2.71 2.73 2wesA1 ASP 246 HB3 0.04 -0.03 0.02 -0.04 2.70 2.68 2wesA1 VAL 247 H 0.05 0.25 -0.28 -0.55 8.24 7.71 2wesA1 VAL 247 HA -0.01 0.36 0.89 -0.75 4.13 4.62 2wesA1 VAL 247 HB -0.02 0.07 0.07 -0.04 2.12 2.20 2wesA1 VAL 247 HG13 -0.01 -0.01 -0.39 -0.04 0.97 0.52 2wesA1 VAL 247 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.74 2wesA1 LEU 248 H 0.05 0.41 -0.08 -0.55 8.37 8.20 2wesA1 LEU 248 HA -0.09 0.20 0.77 -0.75 4.35 4.47 2wesA1 LEU 248 HB2 0.14 -0.02 0.08 -0.04 1.64 1.80 2wesA1 LEU 248 HB3 0.10 -0.13 0.04 -0.04 1.64 1.61 2wesA1 LEU 248 HG 0.02 0.09 -0.42 -0.04 1.64 1.30 2wesA1 LEU 248 HD13 0.09 -0.02 -0.00 -0.04 0.93 0.95 2wesA1 LEU 248 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 2wesA1 PRO 249 HA 0.03 0.11 0.33 -0.51 4.44 4.40 2wesA1 PRO 249 HB2 0.09 -0.15 0.01 -0.04 2.28 2.18 2wesA1 PRO 249 HB3 0.03 0.15 0.05 -0.04 2.02 2.21 2wesA1 PRO 249 HG2 -0.10 -0.07 -0.02 -0.04 2.03 1.80 2wesA1 PRO 249 HG3 -0.14 0.12 -0.03 -0.04 2.03 1.94 2wesA1 PRO 249 HD2 -0.26 0.06 0.08 -0.04 3.68 3.51 2wesA1 PRO 249 HD3 -0.14 0.30 -0.18 -0.04 3.65 3.59 2wesA1 ASN 250 H 0.04 0.09 -0.29 -0.55 8.53 7.83 2wesA1 ASN 250 HA 0.04 -0.06 0.02 -0.75 4.76 4.00 2wesA1 ASN 250 HB2 0.18 -0.03 -0.02 -0.04 2.88 2.97 2wesA1 ASN 250 HB3 0.09 -0.02 -0.11 -0.04 2.79 2.71 2wesA1 ASN 250 HD21 0.63 0.06 -0.07 -0.04 7.03 7.61 2wesA1 ASN 250 HD22 0.60 -0.06 -0.10 -0.04 7.74 8.13 2wesA1 ASN 251 H -0.15 0.32 0.55 -0.55 8.53 8.69 2wesA1 ASN 251 HA -0.03 0.19 1.02 -0.75 4.76 5.18 2wesA1 ASN 251 HB2 -0.07 -0.01 0.25 -0.04 2.88 3.01 2wesA1 ASN 251 HB3 -0.02 0.17 -0.04 -0.04 2.79 2.86 2wesA1 ASN 251 HD21 -0.04 -0.10 0.05 -0.04 7.03 6.91 2wesA1 ASN 251 HD22 -0.04 0.06 0.06 -0.04 7.74 7.78 2wesA1 ARG 252 H -0.38 0.40 0.46 -0.55 8.46 8.39 2wesA1 ARG 252 HA -0.15 0.22 1.03 -0.75 4.34 4.69 2wesA1 ARG 252 HB2 -1.08 -0.06 0.03 -0.04 1.90 0.74 2wesA1 ARG 252 HB3 -0.26 0.05 0.11 -0.04 1.80 1.67 2wesA1 ARG 252 HG2 -0.09 0.04 0.15 -0.04 1.67 1.73 2wesA1 ARG 252 HG3 -0.18 -0.05 -0.33 -0.04 1.67 1.08 2wesA1 ARG 252 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.06 2wesA1 ARG 252 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 2wesA1 ALA 253 H -0.01 0.67 0.44 -0.55 8.40 8.95 2wesA1 ALA 253 HA 0.03 0.41 0.97 -0.75 4.34 5.00 2wesA1 ALA 253 HB3 0.17 -0.03 -0.06 -0.04 1.41 1.45 2wesA1 VAL 254 H -0.04 0.54 0.34 -0.55 8.24 8.54 2wesA1 VAL 254 HA -0.22 0.38 0.88 -0.75 4.13 4.41 2wesA1 VAL 254 HB -0.35 -0.01 -0.01 -0.04 2.12 1.71 2wesA1 VAL 254 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.71 2wesA1 VAL 254 HG23 -0.53 0.00 -0.14 -0.04 0.95 0.24 2wesA1 ALA 255 H -0.13 0.57 0.37 -0.55 8.40 8.66 2wesA1 ALA 255 HA -0.29 0.31 1.31 -0.75 4.34 4.91 2wesA1 ALA 255 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 2wesA1 LEU 256 H -0.16 0.82 0.47 -0.55 8.37 8.96 2wesA1 LEU 256 HA -0.03 0.25 0.94 -0.75 4.35 4.76 2wesA1 LEU 256 HB2 -0.10 -0.02 0.01 -0.04 1.64 1.50 2wesA1 LEU 256 HB3 -0.05 0.08 -0.16 -0.04 1.64 1.47 2wesA1 LEU 256 HG -0.09 -0.11 -0.27 -0.04 1.64 1.12 2wesA1 LEU 256 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 2wesA1 LEU 256 HD23 -0.03 0.05 -0.20 -0.04 0.89 0.67 2wesA1 ARG 257 H 0.01 0.27 0.15 -0.55 8.46 8.34 2wesA1 ARG 257 HA 0.04 0.15 0.96 -0.75 4.34 4.74 2wesA1 ARG 257 HB2 0.05 -0.05 0.06 -0.04 1.90 1.92 2wesA1 ARG 257 HB3 0.03 0.04 0.14 -0.04 1.80 1.97 2wesA1 ARG 257 HG2 0.05 0.04 -0.10 -0.04 1.67 1.62 2wesA1 ARG 257 HG3 0.08 -0.07 -0.02 -0.04 1.67 1.63 2wesA1 ARG 257 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 2wesA1 ARG 257 HD3 0.06 0.02 -0.06 -0.04 3.22 3.19 2wesA1 VAL 258 H 0.01 0.75 0.24 -0.55 8.24 8.69 2wesA1 VAL 258 HA -0.01 0.20 1.00 -0.75 4.13 4.57 2wesA1 VAL 258 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 2wesA1 VAL 258 HG13 -0.03 0.07 -0.02 -0.04 0.97 0.95 2wesA1 VAL 258 HG23 -0.04 -0.00 -0.26 -0.04 0.95 0.60 2wesA1 PRO 259 HA -0.01 0.04 0.57 -0.51 4.44 4.52 2wesA1 PRO 259 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 2wesA1 PRO 259 HB3 -0.02 0.08 0.06 -0.04 2.02 2.10 2wesA1 PRO 259 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 2wesA1 PRO 259 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 2wesA1 PRO 259 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 2wesA1 PRO 259 HD3 0.00 0.18 -0.08 -0.04 3.65 3.71 2wesA1 ARG 260 H -0.05 0.46 0.27 -0.55 8.46 8.59 2wesA1 ARG 260 HA -0.05 0.12 0.81 -0.75 4.34 4.46 2wesA1 ARG 260 HB2 -0.06 -0.04 -0.14 -0.04 1.90 1.62 2wesA1 ARG 260 HB3 -0.11 0.02 -0.17 -0.04 1.80 1.50 2wesA1 ARG 260 HG2 -0.10 0.03 -0.29 -0.04 1.67 1.27 2wesA1 ARG 260 HG3 -0.07 -0.00 -0.05 -0.04 1.67 1.51 2wesA1 ARG 260 HD2 -0.07 0.00 -0.36 -0.04 3.22 2.75 2wesA1 ARG 260 HD3 -0.06 -0.02 -0.22 -0.04 3.22 2.88 2wesA1 GLU 261 H -0.06 0.18 0.09 -0.55 8.60 8.26 2wesA1 GLU 261 HA -0.06 0.08 0.42 -0.75 4.29 3.98 2wesA1 GLU 261 HB2 -0.05 0.05 0.16 -0.04 2.09 2.21 2wesA1 GLU 261 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.95 2wesA1 GLU 261 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.20 2wesA1 GLU 261 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 2wesA1 ASN 262 H -0.08 0.13 -0.03 -0.55 8.53 8.00 2wesA1 ASN 262 HA -0.12 0.16 0.78 -0.75 4.76 4.82 2wesA1 ASN 262 HB2 -0.07 0.05 0.00 -0.04 2.88 2.82 2wesA1 ASN 262 HB3 -0.08 0.02 0.14 -0.04 2.79 2.83 2wesA1 ASN 262 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.94 2wesA1 ASN 262 HD22 -0.05 0.04 -0.02 -0.04 7.74 7.67 2wesA1 ASP 263 H -0.27 0.27 0.09 -0.55 8.40 7.95 2wesA1 ASP 263 HA -0.44 0.15 0.36 -0.75 4.63 3.94 2wesA1 ASP 263 HB2 -0.65 -0.06 0.08 -0.04 2.71 2.04 2wesA1 ASP 263 HB3 -2.22 0.02 0.00 -0.04 2.70 0.46 2wesA1 GLU 264 H -0.20 0.06 -0.33 -0.55 8.60 7.58 2wesA1 GLU 264 HA -0.06 0.06 0.49 -0.75 4.29 4.03 2wesA1 GLU 264 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.97 2wesA1 GLU 264 HB3 -0.03 0.10 0.11 -0.04 1.99 2.13 2wesA1 GLU 264 HG2 -0.10 -0.08 -0.02 -0.04 2.34 2.10 2wesA1 GLU 264 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 2wesA1 ASP 265 H -0.11 0.55 -0.36 -0.55 8.40 7.94 2wesA1 ASP 265 HA -0.05 0.12 0.66 -0.75 4.63 4.60 2wesA1 ASP 265 HB2 -0.08 0.14 0.07 -0.04 2.71 2.80 2wesA1 ASP 265 HB3 -0.06 -0.03 0.09 -0.04 2.70 2.66 2wesA1 MET 266 H -0.05 0.25 -0.33 -0.55 8.47 7.79 2wesA1 MET 266 HA -0.04 -0.02 0.31 -0.75 4.52 4.02 2wesA1 MET 266 HB2 0.05 0.15 0.15 -0.04 2.15 2.45 2wesA1 MET 266 HB3 0.12 -0.21 0.12 -0.04 2.03 2.02 2wesA1 MET 266 HG2 0.07 0.05 -0.27 -0.04 2.63 2.43 2wesA1 MET 266 HG3 0.05 0.06 -0.08 -0.04 2.56 2.55 2wesA1 MET 266 HE3 0.17 0.00 -0.31 -0.04 2.10 1.92 2wesA1 ARG 267 H -0.12 0.09 0.25 -0.55 8.46 8.12 2wesA1 ARG 267 HA -0.14 0.24 0.83 -0.75 4.34 4.51 2wesA1 ARG 267 HB2 -0.47 -0.03 0.20 -0.04 1.90 1.56 2wesA1 ARG 267 HB3 -1.26 -0.03 0.05 -0.04 1.80 0.52 2wesA1 ARG 267 HG2 -0.14 0.06 -0.01 -0.04 1.67 1.54 2wesA1 ARG 267 HG3 -0.15 0.19 -0.02 -0.04 1.67 1.66 2wesA1 ARG 267 HD2 -0.40 -0.04 -0.00 -0.04 3.22 2.74 2wesA1 ARG 267 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2wesA1 PRO 268 HA 0.14 0.23 0.67 -0.51 4.44 4.98 2wesA1 PRO 268 HB2 0.05 -0.11 0.14 -0.04 2.28 2.32 2wesA1 PRO 268 HB3 0.07 -0.01 0.01 -0.04 2.02 2.04 2wesA1 PRO 268 HG2 0.13 -0.09 -0.05 -0.04 2.03 1.98 2wesA1 PRO 268 HG3 0.02 0.22 -0.09 -0.04 2.03 2.14 2wesA1 PRO 268 HD2 0.04 0.12 0.17 -0.04 3.68 3.97 2wesA1 PRO 268 HD3 -0.00 0.21 0.26 -0.04 3.65 4.08 2wesA1 TYR 269 H -0.22 0.41 -0.52 -0.55 8.29 7.41 2wesA1 TYR 269 HA 0.20 -0.13 0.57 -0.75 4.56 4.44 2wesA1 TYR 269 HB2 0.09 0.13 -0.05 -0.04 3.06 3.18 2wesA1 TYR 269 HB3 0.05 -0.01 -0.08 -0.04 2.98 2.90 2wesA1 TYR 269 HD2 0.03 0.10 -0.43 -0.04 7.15 6.81 2wesA1 TYR 269 HE2 -0.00 0.16 -0.07 -0.04 6.85 6.90 2wesA1 THR 270 H 0.31 0.34 0.36 -0.55 8.28 8.75 2wesA1 THR 270 HA 0.10 0.29 0.88 -0.75 4.39 4.91 2wesA1 THR 270 HB 0.12 -0.02 0.12 -0.04 4.32 4.50 2wesA1 THR 270 HG23 0.17 0.01 -0.07 -0.04 1.22 1.28 2wesA1 THR 271 H 0.14 0.46 0.44 -0.55 8.28 8.77 2wesA1 THR 271 HA 0.02 0.20 1.12 -0.75 4.39 4.98 2wesA1 THR 271 HB 0.09 -0.08 0.20 -0.04 4.32 4.49 2wesA1 THR 271 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 2wesA1 ALA 272 H -0.17 0.83 0.31 -0.55 8.40 8.81 2wesA1 ALA 272 HA 0.45 0.27 1.06 -0.75 4.34 5.37 2wesA1 ALA 272 HB3 -0.42 -0.02 0.00 -0.04 1.41 0.93 2wesA1 THR 273 H 0.40 0.70 0.29 -0.55 8.28 9.13 2wesA1 THR 273 HA 0.19 0.21 0.94 -0.75 4.39 4.98 2wesA1 THR 273 HB 0.04 -0.08 0.11 -0.04 4.32 4.35 2wesA1 THR 273 HG23 -0.03 0.05 -0.12 -0.04 1.22 1.08 2wesA1 ALA 274 H -0.34 0.59 0.28 -0.55 8.40 8.38 2wesA1 ALA 274 HA -0.32 -0.04 0.55 -0.75 4.34 3.78 2wesA1 ALA 274 HB3 -1.31 0.04 -0.00 -0.04 1.41 0.10 2wesA1 MET 275 H 0.17 0.64 0.39 -0.55 8.47 9.12 2wesA1 MET 275 HA -0.10 0.23 0.77 -0.75 4.52 4.66 2wesA1 MET 275 HB2 -0.13 -0.10 -0.29 -0.04 2.15 1.59 2wesA1 MET 275 HB3 -0.43 -0.17 0.05 -0.04 2.03 1.44 2wesA1 MET 275 HG2 -0.17 0.15 -0.19 -0.04 2.63 2.38 2wesA1 MET 275 HG3 -0.94 -0.06 -0.25 -0.04 2.56 1.27 2wesA1 MET 275 HE3 -0.51 -0.02 -0.15 -0.04 2.10 1.38 2wesA1 SER 276 H 0.01 0.11 0.07 -0.55 8.46 8.10 2wesA1 SER 276 HA 0.25 0.17 0.30 -0.75 4.49 4.46 2wesA1 SER 276 HB2 0.11 0.03 0.06 -0.04 3.95 4.11 2wesA1 SER 276 HB3 0.05 0.04 0.07 -0.04 3.93 4.06 2wesA1 ALA 277 H 0.13 0.03 -0.22 -0.55 8.40 7.80 2wesA1 ALA 277 HA -0.85 0.19 0.74 -0.75 4.34 3.66 2wesA1 ALA 277 HB3 -0.09 0.00 -0.04 -0.04 1.41 1.23 2wesA1 GLY 278 H -0.33 0.44 -0.14 -0.55 8.43 7.85 2wesA1 GLY 278 HA2 -0.10 0.02 0.38 -0.51 4.01 3.80 2wesA1 GLY 278 HA3 0.03 0.27 0.65 -0.51 4.01 4.45 2wesA1 TRP 279 H 0.11 0.64 0.37 -0.55 7.97 8.55 2wesA1 TRP 279 HA 0.03 0.16 0.88 -0.75 4.62 4.94 2wesA1 TRP 279 HB2 0.28 0.06 -0.16 -0.04 3.23 3.37 2wesA1 TRP 279 HB3 0.11 0.06 -0.25 -0.04 3.23 3.11 2wesA1 TRP 279 HD1 0.51 -0.01 -0.13 -0.04 7.22 7.55 2wesA1 TRP 279 HE1 0.37 -0.08 -0.11 -0.04 10.20 10.34 2wesA1 TRP 279 HE3 0.33 0.12 -0.34 -0.04 7.59 7.66 2wesA1 TRP 279 HZ2 0.26 -0.21 -0.36 -0.04 7.44 7.09 2wesA1 TRP 279 HZ3 0.38 0.06 -0.19 -0.04 7.13 7.35 2wesA1 TRP 279 HH2 0.26 0.07 -0.36 -0.04 7.19 7.12 2wesA1 MET 280 H 0.41 0.65 0.33 -0.55 8.47 9.31 2wesA1 MET 280 HA -0.31 0.35 1.35 -0.75 4.52 5.16 2wesA1 MET 280 HB2 -0.33 -0.10 -0.11 -0.04 2.15 1.56 2wesA1 MET 280 HB3 -0.09 0.05 0.09 -0.04 2.03 2.04 2wesA1 MET 280 HG2 -0.13 0.09 -0.37 -0.04 2.63 2.18 2wesA1 MET 280 HG3 -0.36 -0.08 -0.13 -0.04 2.56 1.95 2wesA1 MET 280 HE3 -0.08 0.01 -0.12 -0.04 2.10 1.87 2wesA1 TRP 281 H -0.28 0.40 0.42 -0.55 7.97 7.97 2wesA1 TRP 281 HA 0.36 0.45 1.14 -0.75 4.62 5.81 2wesA1 TRP 281 HB2 0.27 0.04 0.07 -0.04 3.23 3.58 2wesA1 TRP 281 HB3 0.31 -0.05 0.06 -0.04 3.23 3.51 2wesA1 TRP 281 HD1 0.05 0.06 -0.44 -0.04 7.22 6.85 2wesA1 TRP 281 HE1 0.04 -0.05 -0.30 -0.04 10.20 9.85 2wesA1 TRP 281 HE3 -0.35 0.03 -0.05 -0.04 7.59 7.18 2wesA1 TRP 281 HZ2 0.04 -0.03 -0.11 -0.04 7.44 7.30 2wesA1 TRP 281 HZ3 -0.07 -0.02 -0.15 -0.04 7.13 6.86 2wesA1 TRP 281 HH2 0.03 -0.03 -0.13 -0.04 7.19 7.02 2wesA1 THR 282 H 0.31 0.50 0.41 -0.55 8.28 8.95 2wesA1 THR 282 HA 0.15 0.34 0.82 -0.75 4.39 4.94 2wesA1 THR 282 HB 0.06 -0.08 0.26 -0.04 4.32 4.52 2wesA1 THR 282 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2wesA1 ILE 283 H 0.28 0.67 0.19 -0.55 8.25 8.85 2wesA1 ILE 283 HA -0.22 0.23 0.90 -0.75 4.18 4.34 2wesA1 ILE 283 HB 0.18 -0.07 0.04 -0.04 1.89 1.99 2wesA1 ILE 283 HG12 0.06 0.04 -0.12 -0.04 1.49 1.43 2wesA1 ILE 283 HG13 0.22 -0.05 -0.41 -0.04 1.21 0.93 2wesA1 ILE 283 HG23 -0.01 -0.02 -0.37 -0.04 0.93 0.49 2wesA1 ILE 283 HD13 -0.49 -0.04 -0.15 -0.04 0.88 0.15 2wesA1 PRO 284 HA -0.06 0.07 0.78 -0.51 4.44 4.72 2wesA1 PRO 284 HB2 -0.09 0.09 0.25 -0.04 2.28 2.49 2wesA1 PRO 284 HB3 -0.08 -0.03 0.14 -0.04 2.02 2.01 2wesA1 PRO 284 HG2 -0.25 0.21 0.22 -0.04 2.03 2.17 2wesA1 PRO 284 HG3 -0.16 -0.04 0.05 -0.04 2.03 1.84 2wesA1 PRO 284 HD2 -0.84 0.07 0.15 -0.04 3.68 3.02 2wesA1 PRO 284 HD3 -0.23 0.26 0.04 -0.04 3.65 3.67 2wesA1 LEU 285 H 0.03 0.38 0.42 -0.55 8.37 8.65 2wesA1 LEU 285 HA 0.13 0.14 0.68 -0.75 4.35 4.55 2wesA1 LEU 285 HB2 0.09 -0.02 0.09 -0.04 1.64 1.76 2wesA1 LEU 285 HB3 0.14 0.04 0.21 -0.04 1.64 1.98 2wesA1 LEU 285 HG 0.10 0.03 -0.08 -0.04 1.64 1.65 2wesA1 LEU 285 HD13 0.13 -0.04 -0.07 -0.04 0.93 0.90 2wesA1 LEU 285 HD23 0.17 0.04 -0.31 -0.04 0.89 0.75 2wesA1 PHE 286 H 0.24 0.52 0.06 -0.55 8.34 8.61 2wesA1 PHE 286 HA 0.06 0.11 0.29 -0.75 4.62 4.33 2wesA1 PHE 286 HB2 -0.02 0.16 -0.14 -0.04 3.15 3.10 2wesA1 PHE 286 HB3 0.02 -0.14 0.06 -0.04 3.06 2.95 2wesA1 PHE 286 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.16 2wesA1 PHE 286 HE2 -0.34 -0.02 -0.07 -0.04 7.38 6.91 2wesA1 PHE 286 HZ -0.25 -0.00 -0.04 -0.04 7.32 6.99 2wesA1 LYS 287 H 0.10 0.00 -0.09 -0.55 8.42 7.88 2wesA1 LYS 287 HA -0.17 0.27 0.85 -0.75 4.32 4.51 2wesA1 LYS 287 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.78 2wesA1 LYS 287 HB3 -0.02 0.02 0.11 -0.04 1.79 1.85 2wesA1 LYS 287 HG2 -0.00 0.07 -0.07 -0.04 1.46 1.42 2wesA1 LYS 287 HG3 0.20 -0.08 -0.07 -0.04 1.46 1.48 2wesA1 LYS 287 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2wesA1 LYS 287 HD3 0.12 0.03 -0.01 -0.04 1.68 1.77 2wesA1 LYS 287 HE2 0.12 0.00 -0.00 -0.04 2.99 3.06 2wesA1 LYS 287 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.98 2wesA1 ARG 288 H 0.03 0.19 -0.24 -0.55 8.46 7.89 2wesA1 ARG 288 HA -0.02 0.11 0.70 -0.75 4.34 4.37 2wesA1 ARG 288 HB2 0.02 0.10 -0.30 -0.04 1.90 1.67 2wesA1 ARG 288 HB3 0.01 0.05 -0.39 -0.04 1.80 1.44 2wesA1 ARG 288 HG2 0.06 -0.13 -0.17 -0.04 1.67 1.39 2wesA1 ARG 288 HG3 0.06 -0.01 -0.34 -0.04 1.67 1.33 2wesA1 ARG 288 HD2 0.05 0.02 -0.23 -0.04 3.22 3.01 2wesA1 ARG 288 HD3 0.04 0.03 -0.17 -0.04 3.22 3.09 2wesA1 ASP 289 H -0.00 0.76 0.22 -0.55 8.40 8.84 2wesA1 ASP 289 HA 0.01 0.16 1.03 -0.75 4.63 5.07 2wesA1 ASP 289 HB2 -0.02 0.08 0.11 -0.04 2.71 2.84 2wesA1 ASP 289 HB3 -0.00 0.02 -0.09 -0.04 2.70 2.59 2wesA1 GLY 290 H 0.11 0.63 0.32 -0.55 8.43 8.94 2wesA1 GLY 290 HA2 0.12 0.20 1.04 -0.51 4.01 4.86 2wesA1 GLY 290 HA3 0.28 -0.09 0.43 -0.51 4.01 4.12 2wesA1 ASN 291 H -0.04 0.66 0.40 -0.55 8.53 9.00 2wesA1 ASN 291 HA -0.39 0.44 0.97 -0.75 4.76 5.03 2wesA1 ASN 291 HB2 -0.17 -0.06 0.08 -0.04 2.88 2.68 2wesA1 ASN 291 HB3 -0.27 -0.00 0.00 -0.04 2.79 2.48 2wesA1 ASN 291 HD21 -0.05 0.04 -0.15 -0.04 7.03 6.83 2wesA1 ASN 291 HD22 -0.06 -0.02 -0.19 -0.04 7.74 7.43 2wesA1 GLY 292 H -1.50 0.44 0.34 -0.55 8.43 7.15 2wesA1 GLY 292 HA2 -0.90 0.31 1.16 -0.51 4.01 4.08 2wesA1 GLY 292 HA3 -3.22 -0.07 0.28 -0.51 4.01 0.49 2wesA1 TYR 293 H -0.32 0.75 0.39 -0.55 8.29 8.56 2wesA1 TYR 293 HA -0.38 0.26 0.98 -0.75 4.56 4.66 2wesA1 TYR 293 HB2 -0.26 0.02 0.01 -0.04 3.06 2.79 2wesA1 TYR 293 HB3 -0.20 -0.07 0.14 -0.04 2.98 2.81 2wesA1 TYR 293 HD2 -0.20 0.26 -0.04 -0.04 7.15 7.13 2wesA1 TYR 293 HE2 -0.14 -0.06 -0.26 -0.04 6.85 6.35 2wesA1 VAL 294 H -0.33 0.88 0.43 -0.55 8.24 8.67 2wesA1 VAL 294 HA -0.08 0.21 1.00 -0.75 4.13 4.51 2wesA1 VAL 294 HB -1.10 0.04 0.15 -0.04 2.12 1.17 2wesA1 VAL 294 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.96 2wesA1 VAL 294 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.79 2wesA1 TYR 295 H -0.31 0.66 0.40 -0.55 8.29 8.49 2wesA1 TYR 295 HA -0.17 0.18 0.97 -0.75 4.56 4.79 2wesA1 TYR 295 HB2 -0.40 0.15 0.01 -0.04 3.06 2.77 2wesA1 TYR 295 HB3 -0.94 -0.02 -0.50 -0.04 2.98 1.49 2wesA1 TYR 295 HD2 -0.32 0.13 -0.47 -0.04 7.15 6.45 2wesA1 TYR 295 HE2 -0.11 0.01 -0.31 -0.04 6.85 6.40 2wesA1 SER 296 H 0.08 0.47 0.26 -0.55 8.46 8.72 2wesA1 SER 296 HA -0.03 0.06 1.07 -0.75 4.49 4.84 2wesA1 SER 296 HB2 0.19 0.06 -0.24 -0.04 3.95 3.91 2wesA1 SER 296 HB3 0.42 0.09 0.14 -0.04 3.93 4.53 2wesA1 ASP 297 H -0.03 0.20 0.16 -0.55 8.40 8.18 2wesA1 ASP 297 HA 0.20 0.43 0.56 -0.75 4.63 5.08 2wesA1 ASP 297 HB2 0.07 0.01 0.16 -0.04 2.71 2.91 2wesA1 ASP 297 HB3 0.07 -0.03 0.07 -0.04 2.70 2.78 2wesA1 GLU 298 H 0.07 0.01 -0.44 -0.55 8.60 7.69 2wesA1 GLU 298 HA -0.12 0.14 0.65 -0.75 4.29 4.21 2wesA1 GLU 298 HB2 -0.07 -0.01 0.05 -0.04 2.09 2.01 2wesA1 GLU 298 HB3 -0.17 0.01 -0.02 -0.04 1.99 1.76 2wesA1 GLU 298 HG2 -0.56 0.02 -0.02 -0.04 2.34 1.74 2wesA1 GLU 298 HG3 -0.21 -0.01 0.04 -0.04 2.34 2.12 2wesA1 PHE 299 H 0.23 0.34 -0.13 -0.55 8.34 8.22 2wesA1 PHE 299 HA 0.04 0.21 0.66 -0.75 4.62 4.77 2wesA1 PHE 299 HB2 0.12 0.06 0.11 -0.04 3.15 3.39 2wesA1 PHE 299 HB3 0.08 -0.05 0.08 -0.04 3.06 3.13 2wesA1 PHE 299 HD2 0.10 -0.07 -0.05 -0.04 7.28 7.22 2wesA1 PHE 299 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.22 2wesA1 PHE 299 HZ -0.06 0.06 -0.06 -0.04 7.32 7.22 2wesA1 ILE 300 H 0.12 0.25 -0.04 -0.55 8.25 8.03 2wesA1 ILE 300 HA 0.02 0.08 0.64 -0.75 4.18 4.16 2wesA1 ILE 300 HB 0.01 0.08 -0.30 -0.04 1.89 1.63 2wesA1 ILE 300 HG12 -0.18 0.04 -0.16 -0.04 1.49 1.15 2wesA1 ILE 300 HG13 -0.04 0.02 0.03 -0.04 1.21 1.18 2wesA1 ILE 300 HG23 -0.25 0.02 -0.19 -0.04 0.93 0.46 2wesA1 ILE 300 HD13 -0.08 0.00 -0.24 -0.04 0.88 0.53 2wesA1 SER 301 H -0.03 0.11 0.10 -0.55 8.46 8.09 2wesA1 SER 301 HA 0.02 0.26 0.62 -0.75 4.49 4.64 2wesA1 SER 301 HB2 -0.02 0.08 0.16 -0.04 3.95 4.13 2wesA1 SER 301 HB3 -0.02 0.13 0.12 -0.04 3.93 4.12 2wesA1 PRO 302 HA -0.02 0.11 0.38 -0.51 4.44 4.40 2wesA1 PRO 302 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.18 2wesA1 PRO 302 HB3 0.11 0.06 0.06 -0.04 2.02 2.21 2wesA1 PRO 302 HG2 -0.00 0.08 0.08 -0.04 2.03 2.15 2wesA1 PRO 302 HG3 0.12 0.08 0.07 -0.04 2.03 2.25 2wesA1 PRO 302 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2wesA1 PRO 302 HD3 0.07 0.24 0.23 -0.04 3.65 4.15 2wesA1 GLU 303 H -0.04 0.13 -0.19 -0.55 8.60 7.95 2wesA1 GLU 303 HA -0.01 0.14 0.52 -0.75 4.29 4.19 2wesA1 GLU 303 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 2wesA1 GLU 303 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 2wesA1 GLU 303 HG2 -0.03 0.07 0.01 -0.04 2.34 2.35 2wesA1 GLU 303 HG3 -0.06 0.04 -0.01 -0.04 2.34 2.28 2wesA1 GLU 304 H -0.06 0.04 -0.19 -0.55 8.60 7.85 2wesA1 GLU 304 HA -0.03 0.09 0.36 -0.75 4.29 3.95 2wesA1 GLU 304 HB2 -0.08 -0.02 0.13 -0.04 2.09 2.08 2wesA1 GLU 304 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 2wesA1 GLU 304 HG2 -0.02 0.08 0.04 -0.04 2.34 2.41 2wesA1 GLU 304 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2wesA1 ALA 305 H -0.22 0.47 -0.41 -0.55 8.40 7.69 2wesA1 ALA 305 HA -0.14 0.01 0.23 -0.75 4.34 3.68 2wesA1 ALA 305 HB3 -1.00 0.02 -0.10 -0.04 1.41 0.30 2wesA1 GLU 306 H -0.04 0.48 -0.16 -0.55 8.60 8.33 2wesA1 GLU 306 HA -0.04 0.02 0.53 -0.75 4.29 4.04 2wesA1 GLU 306 HB2 0.15 0.07 0.13 -0.04 2.09 2.40 2wesA1 GLU 306 HB3 0.05 0.08 0.10 -0.04 1.99 2.18 2wesA1 GLU 306 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.18 2wesA1 GLU 306 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.24 2wesA1 ARG 307 H -0.02 0.48 -0.22 -0.55 8.46 8.15 2wesA1 ARG 307 HA -0.02 0.03 0.40 -0.75 4.34 4.00 2wesA1 ARG 307 HB2 -0.02 0.10 0.13 -0.04 1.90 2.07 2wesA1 ARG 307 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.72 2wesA1 ARG 307 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2wesA1 ARG 307 HG3 -0.01 0.19 0.01 -0.04 1.67 1.82 2wesA1 ARG 307 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2wesA1 ARG 307 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2wesA1 GLU 308 H -0.00 0.50 -0.13 -0.55 8.60 8.41 2wesA1 GLU 308 HA -0.04 0.04 0.34 -0.75 4.29 3.88 2wesA1 GLU 308 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2wesA1 GLU 308 HB3 0.12 0.04 0.07 -0.04 1.99 2.19 2wesA1 GLU 308 HG2 -0.20 0.03 -0.17 -0.04 2.34 1.97 2wesA1 GLU 308 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 2wesA1 LEU 309 H 0.01 0.52 -0.24 -0.55 8.37 8.11 2wesA1 LEU 309 HA -0.16 0.03 0.33 -0.75 4.35 3.79 2wesA1 LEU 309 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 2wesA1 LEU 309 HB3 -0.05 0.08 0.14 -0.04 1.64 1.77 2wesA1 LEU 309 HG -0.12 0.04 -0.32 -0.04 1.64 1.20 2wesA1 LEU 309 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.52 2wesA1 LEU 309 HD23 -0.18 -0.05 -0.13 -0.04 0.89 0.50 2wesA1 ARG 310 H -0.05 0.69 -0.07 -0.55 8.46 8.48 2wesA1 ARG 310 HA -0.06 -0.01 0.35 -0.75 4.34 3.87 2wesA1 ARG 310 HB2 -0.03 0.08 0.11 -0.04 1.90 2.02 2wesA1 ARG 310 HB3 -0.03 -0.06 -0.09 -0.04 1.80 1.58 2wesA1 ARG 310 HG2 -0.04 0.01 -0.03 -0.04 1.67 1.58 2wesA1 ARG 310 HG3 -0.04 0.09 0.03 -0.04 1.67 1.71 2wesA1 ARG 310 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.01 2wesA1 ARG 310 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2wesA1 SER 311 H -0.05 0.60 -0.24 -0.55 8.46 8.23 2wesA1 SER 311 HA -0.04 -0.06 0.32 -0.75 4.49 3.95 2wesA1 SER 311 HB2 -0.05 0.13 0.09 -0.04 3.95 4.07 2wesA1 SER 311 HB3 -0.04 -0.05 -0.01 -0.04 3.93 3.80 2wesA1 THR 312 H -0.08 0.37 -0.40 -0.55 8.28 7.62 2wesA1 THR 312 HA -0.07 0.05 0.42 -0.75 4.39 4.03 2wesA1 THR 312 HB -0.13 0.06 0.11 -0.04 4.32 4.31 2wesA1 THR 312 HG23 -0.10 -0.02 -0.08 -0.04 1.22 0.98 2wesA1 VAL 313 H -0.08 0.28 -0.04 -0.55 8.24 7.86 2wesA1 VAL 313 HA -0.06 0.29 1.09 -0.75 4.13 4.69 2wesA1 VAL 313 HB -0.07 -0.02 0.01 -0.04 2.12 1.99 2wesA1 VAL 313 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 2wesA1 VAL 313 HG23 -0.10 0.04 -0.14 -0.04 0.95 0.71 2wesA1 ALA 314 H -0.05 0.37 -0.00 -0.55 8.40 8.17 2wesA1 ALA 314 HA -0.04 0.16 0.57 -0.75 4.34 4.28 2wesA1 ALA 314 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 2wesA1 PRO 315 HA -0.03 -0.03 0.35 -0.51 4.44 4.22 2wesA1 PRO 315 HB2 -0.02 -0.03 -0.00 -0.04 2.28 2.18 2wesA1 PRO 315 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 2wesA1 PRO 315 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 2wesA1 PRO 315 HG3 -0.03 0.10 0.03 -0.04 2.03 2.09 2wesA1 PRO 315 HD2 -0.03 0.11 -0.09 -0.04 3.68 3.62 2wesA1 PRO 315 HD3 -0.04 0.22 -0.20 -0.04 3.65 3.59 2wesA1 GLY 316 H -0.02 0.12 0.13 -0.55 8.43 8.11 2wesA1 GLY 316 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2wesA1 GLY 316 HA3 -0.01 0.12 0.39 -0.51 4.01 4.00 2wesA1 ARG 317 H -0.02 0.48 -0.53 -0.55 8.46 7.83 2wesA1 ARG 317 HA -0.01 0.08 0.51 -0.75 4.34 4.16 2wesA1 ARG 317 HB2 -0.02 0.16 0.16 -0.04 1.90 2.16 2wesA1 ARG 317 HB3 -0.02 -0.10 0.18 -0.04 1.80 1.82 2wesA1 ARG 317 HG2 -0.02 0.18 -0.23 -0.04 1.67 1.55 2wesA1 ARG 317 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.62 2wesA1 ARG 317 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.05 2wesA1 ARG 317 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 2wesA1 ASP 318 H -0.01 0.47 -0.11 -0.55 8.40 8.21 2wesA1 ASP 318 HA -0.01 0.17 0.38 -0.75 4.63 4.41 2wesA1 ASP 318 HB2 -0.00 0.03 0.05 -0.04 2.71 2.75 2wesA1 ASP 318 HB3 -0.00 0.00 0.09 -0.04 2.70 2.75 2wesA1 ASP 319 H -0.00 0.05 -0.33 -0.55 8.40 7.57 2wesA1 ASP 319 HA 0.00 0.06 0.59 -0.75 4.63 4.53 2wesA1 ASP 319 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 2wesA1 ASP 319 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.71 2wesA1 LEU 320 H -0.01 0.47 -0.17 -0.55 8.37 8.13 2wesA1 LEU 320 HA 0.00 0.01 0.67 -0.75 4.35 4.28 2wesA1 LEU 320 HB2 -0.01 0.11 0.17 -0.04 1.64 1.86 2wesA1 LEU 320 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 2wesA1 LEU 320 HG -0.01 -0.12 0.03 -0.04 1.64 1.50 2wesA1 LEU 320 HD13 -0.02 0.02 0.08 -0.04 0.93 0.98 2wesA1 LEU 320 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 2wesA1 GLU 321 H 0.01 0.10 0.22 -0.55 8.60 8.38 2wesA1 GLU 321 HA 0.02 0.09 0.60 -0.75 4.29 4.25 2wesA1 GLU 321 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 2wesA1 GLU 321 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 2wesA1 GLU 321 HG2 0.04 0.08 -0.09 -0.04 2.34 2.32 2wesA1 GLU 321 HG3 0.03 -0.00 0.08 -0.04 2.34 2.41 2wesA1 ALA 322 H 0.03 0.12 0.20 -0.55 8.40 8.21 2wesA1 ALA 322 HA -0.04 0.29 0.78 -0.75 4.34 4.62 2wesA1 ALA 322 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.38 2wesA1 ASN 323 H -0.06 0.62 0.37 -0.55 8.53 8.91 2wesA1 ASN 323 HA 0.06 0.14 0.92 -0.75 4.76 5.13 2wesA1 ASN 323 HB2 0.05 0.07 -0.02 -0.04 2.88 2.94 2wesA1 ASN 323 HB3 0.04 -0.06 0.20 -0.04 2.79 2.93 2wesA1 ASN 323 HD21 0.09 -0.09 -0.06 -0.04 7.03 6.94 2wesA1 ASN 323 HD22 0.10 -0.01 -0.06 -0.04 7.74 7.73 2wesA1 HIS 324 H 0.16 0.21 0.19 -0.55 8.41 8.43 2wesA1 HIS 324 HA 0.06 0.29 1.03 -0.75 4.63 5.25 2wesA1 HIS 324 HB2 0.03 -0.00 0.14 -0.04 3.26 3.39 2wesA1 HIS 324 HB3 0.04 -0.00 0.02 -0.04 3.20 3.21 2wesA1 HIS 324 HD2 0.02 0.09 -0.12 -0.04 6.97 6.90 2wesA1 HIS 324 HE1 -0.02 0.21 0.00 -0.04 7.75 7.90 2wesA1 ILE 325 H 0.13 0.64 0.38 -0.55 8.25 8.84 2wesA1 ILE 325 HA 0.10 0.13 0.94 -0.75 4.18 4.59 2wesA1 ILE 325 HB 0.14 -0.06 -0.02 -0.04 1.89 1.90 2wesA1 ILE 325 HG12 0.11 0.10 -0.27 -0.04 1.49 1.38 2wesA1 ILE 325 HG13 0.11 -0.03 -0.70 -0.04 1.21 0.55 2wesA1 ILE 325 HG23 0.16 0.03 -0.06 -0.04 0.93 1.02 2wesA1 ILE 325 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 2wesA1 GLN 326 H 0.04 0.15 0.18 -0.55 8.47 8.30 2wesA1 GLN 326 HA -0.06 0.21 1.06 -0.75 4.36 4.82 2wesA1 GLN 326 HB2 -0.04 -0.05 0.14 -0.04 2.15 2.16 2wesA1 GLN 326 HB3 -0.10 0.11 0.06 -0.04 2.02 2.05 2wesA1 GLN 326 HG2 -0.04 0.05 0.09 -0.04 2.40 2.45 2wesA1 GLN 326 HG3 0.00 -0.08 -0.02 -0.04 2.39 2.26 2wesA1 GLN 326 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 2wesA1 GLN 326 HE22 -0.05 0.05 0.04 -0.04 7.69 7.68 2wesA1 MET 327 H -0.12 0.81 0.28 -0.55 8.47 8.89 2wesA1 MET 327 HA -0.71 0.06 0.77 -0.75 4.52 3.89 2wesA1 MET 327 HB2 0.04 0.06 -0.12 -0.04 2.15 2.08 2wesA1 MET 327 HB3 0.27 -0.01 -0.19 -0.04 2.03 2.05 2wesA1 MET 327 HG2 0.20 -0.02 -0.33 -0.04 2.63 2.44 2wesA1 MET 327 HG3 0.06 0.02 -0.39 -0.04 2.56 2.20 2wesA1 MET 327 HE3 0.10 0.02 -0.32 -0.04 2.10 1.86 2wesA1 ARG 328 H -1.84 0.11 0.06 -0.55 8.46 6.24 2wesA1 ARG 328 HA -0.25 0.17 0.87 -0.75 4.34 4.37 2wesA1 ARG 328 HB2 -0.49 -0.01 -0.02 -0.04 1.90 1.34 2wesA1 ARG 328 HB3 -0.34 -0.04 0.09 -0.04 1.80 1.47 2wesA1 ARG 328 HG2 -0.58 0.00 -0.34 -0.04 1.67 0.71 2wesA1 ARG 328 HG3 -0.39 0.01 -0.06 -0.04 1.67 1.18 2wesA1 ARG 328 HD2 -1.34 -0.02 -0.16 -0.04 3.22 1.66 2wesA1 ARG 328 HD3 -0.45 0.06 -0.07 -0.04 3.22 2.73 2wesA1 ILE 329 H 0.03 0.21 0.04 -0.55 8.25 7.99 2wesA1 ILE 329 HA 0.21 0.25 0.71 -0.75 4.18 4.60 2wesA1 ILE 329 HB 0.09 -0.02 0.13 -0.04 1.89 2.04 2wesA1 ILE 329 HG12 0.08 -0.05 -0.28 -0.04 1.49 1.21 2wesA1 ILE 329 HG13 0.10 0.37 -0.01 -0.04 1.21 1.64 2wesA1 ILE 329 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.97 2wesA1 ILE 329 HD13 0.21 -0.05 -0.32 -0.04 0.88 0.68 2wesA1 GLY 330 H -0.03 0.66 0.41 -0.55 8.43 8.92 2wesA1 GLY 330 HA2 -2.60 -0.03 0.31 -0.51 4.01 1.18 2wesA1 GLY 330 HA3 -0.88 0.27 0.92 -0.51 4.01 3.80 2wesA1 ARG 331 H -1.15 0.65 0.27 -0.55 8.46 7.68 2wesA1 ARG 331 HA -0.28 0.12 0.72 -0.75 4.34 4.15 2wesA1 ARG 331 HB2 -0.13 0.10 0.07 -0.04 1.90 1.91 2wesA1 ARG 331 HB3 -0.15 -0.07 -0.18 -0.04 1.80 1.36 2wesA1 ARG 331 HG2 0.05 -0.08 -0.08 -0.04 1.67 1.52 2wesA1 ARG 331 HG3 -0.14 0.04 -0.31 -0.04 1.67 1.23 2wesA1 ARG 331 HD2 -0.03 0.13 -0.06 -0.04 3.22 3.22 2wesA1 ARG 331 HD3 0.07 -0.11 -0.04 -0.04 3.22 3.10 2wesA1 ASN 332 H -0.03 0.66 0.22 -0.55 8.53 8.84 2wesA1 ASN 332 HA -0.06 0.15 0.79 -0.75 4.76 4.88 2wesA1 ASN 332 HB2 0.06 0.04 0.07 -0.04 2.88 3.00 2wesA1 ASN 332 HB3 0.04 0.05 -0.23 -0.04 2.79 2.60 2wesA1 ASN 332 HD21 0.19 -0.06 -0.07 -0.04 7.03 7.05 2wesA1 ASN 332 HD22 0.18 0.10 0.16 -0.04 7.74 8.14 2wesA1 GLU 333 H -0.04 0.61 0.29 -0.55 8.60 8.91 2wesA1 GLU 333 HA -0.04 0.04 0.51 -0.75 4.29 4.05 2wesA1 GLU 333 HB2 -0.00 -0.06 0.17 -0.04 2.09 2.16 2wesA1 GLU 333 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2wesA1 GLU 333 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 2wesA1 GLU 333 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2wesA1 ARG 334 H 0.01 0.17 -0.08 -0.55 8.46 8.02 2wesA1 ARG 334 HA 0.03 0.18 0.75 -0.75 4.34 4.54 2wesA1 ARG 334 HB2 0.03 -0.03 0.02 -0.04 1.90 1.88 2wesA1 ARG 334 HB3 0.06 0.08 -0.03 -0.04 1.80 1.87 2wesA1 ARG 334 HG2 0.00 0.05 -0.00 -0.04 1.67 1.68 2wesA1 ARG 334 HG3 0.00 -0.07 -0.35 -0.04 1.67 1.21 2wesA1 ARG 334 HD2 -0.00 0.08 0.02 -0.04 3.22 3.28 2wesA1 ARG 334 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2wesA1 THR 335 H 0.11 0.19 0.08 -0.55 8.28 8.11 2wesA1 THR 335 HA 0.08 0.15 0.72 -0.75 4.39 4.59 2wesA1 THR 335 HB 0.10 0.01 0.18 -0.04 4.32 4.58 2wesA1 THR 335 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 2wesA1 TRP 336 H 0.29 0.06 -0.07 -0.55 7.97 7.71 2wesA1 TRP 336 HA -0.03 0.36 1.03 -0.75 4.62 5.23 2wesA1 TRP 336 HB2 0.02 -0.04 -0.03 -0.04 3.23 3.14 2wesA1 TRP 336 HB3 0.06 -0.03 0.13 -0.04 3.23 3.35 2wesA1 TRP 336 HD1 -0.12 0.03 -0.55 -0.04 7.22 6.54 2wesA1 TRP 336 HE1 0.05 0.28 -0.05 -0.04 10.20 10.43 2wesA1 TRP 336 HE3 -0.89 -0.07 -0.05 -0.04 7.59 6.54 2wesA1 TRP 336 HZ2 0.16 -0.02 -0.05 -0.04 7.44 7.49 2wesA1 TRP 336 HZ3 -0.36 0.10 -0.08 -0.04 7.13 6.75 2wesA1 TRP 336 HH2 -0.22 0.17 0.00 -0.04 7.19 7.10 2wesA1 ILE 337 H 0.17 0.58 0.15 -0.55 8.25 8.59 2wesA1 ILE 337 HA 0.01 0.14 0.84 -0.75 4.18 4.43 2wesA1 ILE 337 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 2wesA1 ILE 337 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 2wesA1 ILE 337 HG13 0.06 -0.08 -0.55 -0.04 1.21 0.60 2wesA1 ILE 337 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.73 2wesA1 ILE 337 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2wesA1 ASN 338 H -0.24 0.14 0.09 -0.55 8.53 7.98 2wesA1 ASN 338 HA -1.17 0.07 0.32 -0.75 4.76 3.22 2wesA1 ASN 338 HB2 -0.70 0.08 0.07 -0.04 2.88 2.29 2wesA1 ASN 338 HB3 -2.38 -0.06 0.17 -0.04 2.79 0.48 2wesA1 ASN 338 HD21 -0.06 0.06 -0.11 -0.04 7.03 6.89 2wesA1 ASN 338 HD22 -0.26 0.22 -0.26 -0.04 7.74 7.40 2wesA1 ASN 339 H -0.97 0.05 0.23 -0.55 8.53 7.29 2wesA1 ASN 339 HA -0.35 0.20 0.79 -0.75 4.76 4.65 2wesA1 ASN 339 HB2 -0.11 0.16 0.39 -0.04 2.88 3.29 2wesA1 ASN 339 HB3 -1.01 0.00 0.12 -0.04 2.79 1.86 2wesA1 ASN 339 HD21 0.26 0.46 0.18 -0.04 7.03 7.88 2wesA1 ASN 339 HD22 0.30 0.27 0.17 -0.04 7.74 8.44 2wesA1 CYS 340 H -0.15 0.65 -0.25 -0.55 8.50 8.21 2wesA1 CYS 340 HA -0.09 0.41 1.18 -0.75 4.58 5.34 2wesA1 CYS 340 HB2 -0.10 -0.06 -0.06 -0.04 2.97 2.71 2wesA1 CYS 340 HB3 -0.12 0.13 0.12 -0.04 2.97 3.07 2wesA1 VAL 341 H -0.27 0.58 0.34 -0.55 8.24 8.34 2wesA1 VAL 341 HA -0.24 0.31 1.12 -0.75 4.13 4.56 2wesA1 VAL 341 HB -0.43 -0.08 0.03 -0.04 2.12 1.60 2wesA1 VAL 341 HG13 -0.24 0.02 -0.19 -0.04 0.97 0.52 2wesA1 VAL 341 HG23 -1.71 0.01 -0.18 -0.04 0.95 -0.97 2wesA1 ALA 342 H -0.01 0.86 0.32 -0.55 8.40 9.03 2wesA1 ALA 342 HA -0.03 0.03 0.80 -0.75 4.34 4.38 2wesA1 ALA 342 HB3 0.03 -0.04 -0.03 -0.04 1.41 1.32 2wesA1 VAL 343 H -0.03 0.53 0.21 -0.55 8.24 8.40 2wesA1 VAL 343 HA 0.01 0.18 0.72 -0.75 4.13 4.29 2wesA1 VAL 343 HB -0.05 -0.05 -0.05 -0.04 2.12 1.93 2wesA1 VAL 343 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2wesA1 VAL 343 HG23 -0.04 0.04 -0.33 -0.04 0.95 0.58 2wesA1 GLY 344 H 0.04 0.28 0.07 -0.55 8.43 8.28 2wesA1 GLY 344 HA2 0.07 0.13 0.30 -0.51 4.01 4.00 2wesA1 GLY 344 HA3 -0.01 -0.02 0.68 -0.51 4.01 4.15 2wesA1 LEU 345 H -0.09 0.06 0.18 -0.55 8.37 7.98 2wesA1 LEU 345 HA 0.08 0.43 0.26 -0.75 4.35 4.36 2wesA1 LEU 345 HB2 -0.44 -0.22 0.05 -0.04 1.64 0.98 2wesA1 LEU 345 HB3 -0.80 0.10 0.03 -0.04 1.64 0.93 2wesA1 LEU 345 HG -0.30 -0.10 0.13 -0.04 1.64 1.34 2wesA1 LEU 345 HD13 -1.05 0.01 0.07 -0.04 0.93 -0.09 2wesA1 LEU 345 HD23 -0.40 0.04 0.03 -0.04 0.89 0.52 2wesA1 SER 346 H -0.03 -0.01 -0.46 -0.55 8.46 7.41 2wesA1 SER 346 HA 0.02 0.23 0.30 -0.75 4.49 4.29 2wesA1 SER 346 HB2 0.00 -0.08 -0.01 -0.04 3.95 3.81 2wesA1 SER 346 HB3 -0.03 -0.22 -0.01 -0.04 3.93 3.63 2wesA1 ALA 347 H 0.06 0.24 -0.49 -0.55 8.40 7.67 2wesA1 ALA 347 HA 0.09 0.07 0.51 -0.75 4.34 4.26 2wesA1 ALA 347 HB3 0.05 0.02 -0.14 -0.04 1.41 1.29 2wesA1 ALA 348 H 0.17 0.40 0.02 -0.55 8.40 8.45 2wesA1 ALA 348 HA 0.23 0.18 0.61 -0.75 4.34 4.60 2wesA1 ALA 348 HB3 -0.06 0.01 -0.12 -0.04 1.41 1.20 2wesA1 PHE 349 H 0.24 0.73 0.30 -0.55 8.34 9.06 2wesA1 PHE 349 HA 0.37 -0.07 0.41 -0.75 4.62 4.57 2wesA1 PHE 349 HB2 0.36 0.06 -0.05 -0.04 3.15 3.48 2wesA1 PHE 349 HB3 0.36 0.29 0.05 -0.04 3.06 3.72 2wesA1 PHE 349 HD2 0.25 0.01 -0.11 -0.04 7.28 7.39 2wesA1 PHE 349 HE2 0.18 -0.10 -0.12 -0.04 7.38 7.31 2wesA1 PHE 349 HZ 0.18 -0.06 -0.07 -0.04 7.32 7.33 2wesA1 VAL 350 H -0.13 0.13 0.09 -0.55 8.24 7.78 2wesA1 VAL 350 HA -0.04 0.19 0.60 -0.75 4.13 4.12 2wesA1 VAL 350 HB 0.10 0.03 0.06 -0.04 2.12 2.27 2wesA1 VAL 350 HG13 0.38 0.01 -0.12 -0.04 0.97 1.20 2wesA1 VAL 350 HG23 0.19 0.01 -0.14 -0.04 0.95 0.97 2wesA1 GLU 351 H 0.02 0.19 0.05 -0.55 8.60 8.31 2wesA1 GLU 351 HA 0.03 0.09 0.24 -0.75 4.29 3.90 2wesA1 GLU 351 HB2 0.49 0.04 0.00 -0.04 2.09 2.58 2wesA1 GLU 351 HB3 0.25 0.10 0.03 -0.04 1.99 2.33 2wesA1 GLU 351 HG2 0.20 -0.02 0.04 -0.04 2.34 2.51 2wesA1 GLU 351 HG3 0.38 -0.17 -0.16 -0.04 2.34 2.35 2wesA1 PRO 352 HA 0.12 -0.04 0.40 -0.51 4.44 4.41 2wesA1 PRO 352 HB2 0.13 0.06 0.18 -0.04 2.28 2.62 2wesA1 PRO 352 HB3 0.13 -0.04 0.13 -0.04 2.02 2.20 2wesA1 PRO 352 HG2 0.36 0.10 -0.04 -0.04 2.03 2.42 2wesA1 PRO 352 HG3 0.10 0.04 0.02 -0.04 2.03 2.15 2wesA1 PRO 352 HD2 0.42 0.13 0.09 -0.04 3.68 4.28 2wesA1 PRO 352 HD3 0.38 0.14 0.11 -0.04 3.65 4.23 2wesA1 LEU 353 H 0.25 0.30 -0.80 -0.55 8.37 7.57 2wesA1 LEU 353 HA -0.68 0.09 0.24 -0.75 4.35 3.25 2wesA1 LEU 353 HB2 -0.13 -0.05 -0.06 -0.04 1.64 1.36 2wesA1 LEU 353 HB3 -0.31 0.02 -0.06 -0.04 1.64 1.25 2wesA1 LEU 353 HG -0.60 0.04 -0.14 -0.04 1.64 0.89 2wesA1 LEU 353 HD13 -1.22 0.00 -0.04 -0.04 0.93 -0.37 2wesA1 LEU 353 HD23 -0.52 0.02 -0.07 -0.04 0.89 0.28 2wesA1 GLU 354 H -0.03 0.03 -0.38 -0.55 8.60 7.68 2wesA1 GLU 354 HA 0.05 0.28 0.75 -0.75 4.29 4.61 2wesA1 GLU 354 HB2 -0.06 -0.05 -0.09 -0.04 2.09 1.85 2wesA1 GLU 354 HB3 0.25 -0.00 0.07 -0.04 1.99 2.26 2wesA1 GLU 354 HG2 -0.39 0.01 -0.48 -0.04 2.34 1.44 2wesA1 GLU 354 HG3 -0.64 0.00 -0.15 -0.04 2.34 1.51 2wesA1 SER 355 H 0.08 0.38 -0.35 -0.55 8.46 8.03 2wesA1 SER 355 HA 0.07 -0.06 0.29 -0.75 4.49 4.04 2wesA1 SER 355 HB2 0.18 0.06 -0.18 -0.04 3.95 3.96 2wesA1 SER 355 HB3 0.09 0.06 -0.34 -0.04 3.93 3.70 2wesA1 THR 356 H -0.01 0.06 -0.04 -0.55 8.28 7.73 2wesA1 THR 356 HA -0.09 0.28 0.98 -0.75 4.39 4.81 2wesA1 THR 356 HB -1.01 -0.02 -0.03 -0.04 4.32 3.21 2wesA1 THR 356 HG23 -0.08 0.06 -0.22 -0.04 1.22 0.93 2wesA1 GLY 357 H 0.04 0.11 0.02 -0.55 8.43 8.06 2wesA1 GLY 357 HA2 0.20 0.11 0.32 -0.51 4.01 4.13 2wesA1 GLY 357 HA3 0.19 0.07 0.30 -0.51 4.01 4.07 2wesA1 ILE 358 H 0.08 0.19 -0.15 -0.55 8.25 7.82 2wesA1 ILE 358 HA 0.03 0.06 0.46 -0.75 4.18 3.97 2wesA1 ILE 358 HB 0.12 0.07 0.02 -0.04 1.89 2.06 2wesA1 ILE 358 HG12 0.08 0.00 -0.06 -0.04 1.49 1.47 2wesA1 ILE 358 HG13 0.10 -0.12 -0.09 -0.04 1.21 1.06 2wesA1 ILE 358 HG23 0.03 0.02 -0.14 -0.04 0.93 0.81 2wesA1 ILE 358 HD13 0.34 0.05 -0.11 -0.04 0.88 1.11 2wesA1 PHE 359 H 0.16 0.11 -0.29 -0.55 8.34 7.77 2wesA1 PHE 359 HA 0.06 0.02 0.46 -0.75 4.62 4.41 2wesA1 PHE 359 HB2 0.04 -0.06 0.10 -0.04 3.15 3.20 2wesA1 PHE 359 HB3 -0.24 0.11 0.15 -0.04 3.06 3.05 2wesA1 PHE 359 HD2 -0.16 -0.02 -0.06 -0.04 7.28 7.00 2wesA1 PHE 359 HE2 0.17 0.07 -0.14 -0.04 7.38 7.44 2wesA1 PHE 359 HZ -0.32 -0.04 -0.29 -0.04 7.32 6.63 2wesA1 PHE 360 H -0.13 0.67 -0.13 -0.55 8.34 8.20 2wesA1 PHE 360 HA -0.36 0.06 0.33 -0.75 4.62 3.90 2wesA1 PHE 360 HB2 0.07 0.08 0.04 -0.04 3.15 3.29 2wesA1 PHE 360 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 2wesA1 PHE 360 HD2 0.02 -0.02 -0.18 -0.04 7.28 7.06 2wesA1 PHE 360 HE2 0.25 0.00 -0.17 -0.04 7.38 7.42 2wesA1 PHE 360 HZ 0.18 0.03 -0.08 -0.04 7.32 7.42 2wesA1 ILE 361 H 0.05 0.31 -0.33 -0.55 8.25 7.74 2wesA1 ILE 361 HA -0.00 -0.05 0.44 -0.75 4.18 3.82 2wesA1 ILE 361 HB -0.07 0.13 0.18 -0.04 1.89 2.08 2wesA1 ILE 361 HG12 -0.00 -0.11 -0.03 -0.04 1.49 1.30 2wesA1 ILE 361 HG13 0.06 0.14 0.06 -0.04 1.21 1.44 2wesA1 ILE 361 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 2wesA1 ILE 361 HD13 -0.01 -0.05 -0.14 -0.04 0.88 0.64 2wesA1 GLN 362 H -0.11 0.64 -0.02 -0.55 8.47 8.44 2wesA1 GLN 362 HA -0.22 0.03 0.24 -0.75 4.36 3.66 2wesA1 GLN 362 HB2 -0.20 -0.01 0.06 -0.04 2.15 1.95 2wesA1 GLN 362 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2wesA1 GLN 362 HG2 0.01 0.01 -0.28 -0.04 2.40 2.11 2wesA1 GLN 362 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 2wesA1 GLN 362 HE21 0.27 0.47 -0.05 -0.04 6.97 7.62 2wesA1 GLN 362 HE22 0.19 0.02 -0.12 -0.04 7.69 7.74 2wesA1 HIS 363 H -0.12 0.63 -0.15 -0.55 8.41 8.23 2wesA1 HIS 363 HA -0.10 0.04 0.42 -0.75 4.63 4.24 2wesA1 HIS 363 HB2 -0.35 -0.01 0.04 -0.04 3.26 2.90 2wesA1 HIS 363 HB3 -0.29 0.05 0.02 -0.04 3.20 2.93 2wesA1 HIS 363 HD2 -0.01 0.03 -0.20 -0.04 6.97 6.75 2wesA1 HIS 363 HE1 -0.20 0.02 -0.04 -0.04 7.75 7.48 2wesA1 ALA 364 H -0.04 0.53 -0.22 -0.55 8.40 8.12 2wesA1 ALA 364 HA -0.07 0.02 0.39 -0.75 4.34 3.94 2wesA1 ALA 364 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2wesA1 ILE 365 H -0.14 0.38 -0.38 -0.55 8.25 7.55 2wesA1 ILE 365 HA -0.09 0.06 0.33 -0.75 4.18 3.73 2wesA1 ILE 365 HB -0.31 0.07 0.09 -0.04 1.89 1.71 2wesA1 ILE 365 HG12 -0.08 -0.02 -0.09 -0.04 1.49 1.26 2wesA1 ILE 365 HG13 -0.10 0.01 -0.08 -0.04 1.21 1.01 2wesA1 ILE 365 HG23 -0.44 0.02 -0.24 -0.04 0.93 0.22 2wesA1 ILE 365 HD13 -0.09 -0.00 -0.33 -0.04 0.88 0.41 2wesA1 GLU 366 H -0.33 0.70 0.07 -0.55 8.60 8.49 2wesA1 GLU 366 HA -0.35 0.06 0.44 -0.75 4.29 3.69 2wesA1 GLU 366 HB2 -0.25 0.04 0.18 -0.04 2.09 2.02 2wesA1 GLU 366 HB3 -0.16 -0.02 -0.01 -0.04 1.99 1.76 2wesA1 GLU 366 HG2 -0.25 0.02 0.01 -0.04 2.34 2.07 2wesA1 GLU 366 HG3 -0.41 0.05 0.04 -0.04 2.34 1.98 2wesA1 GLN 367 H -0.22 0.64 -0.20 -0.55 8.47 8.15 2wesA1 GLN 367 HA 0.13 0.02 0.44 -0.75 4.36 4.20 2wesA1 GLN 367 HB2 -0.13 0.11 0.03 -0.04 2.15 2.12 2wesA1 GLN 367 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 2wesA1 GLN 367 HG2 -0.86 0.08 0.02 -0.04 2.40 1.60 2wesA1 GLN 367 HG3 -0.33 -0.05 -0.04 -0.04 2.39 1.93 2wesA1 GLN 367 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.85 2wesA1 GLN 367 HE22 -0.24 -0.03 -0.10 -0.04 7.69 7.29 2wesA1 LEU 368 H 0.11 0.29 -0.43 -0.55 8.37 7.80 2wesA1 LEU 368 HA 0.04 0.03 0.45 -0.75 4.35 4.11 2wesA1 LEU 368 HB2 -0.05 0.05 0.07 -0.04 1.64 1.67 2wesA1 LEU 368 HB3 0.01 0.10 0.12 -0.04 1.64 1.83 2wesA1 LEU 368 HG 0.17 0.04 -0.29 -0.04 1.64 1.51 2wesA1 LEU 368 HD13 -0.57 -0.01 -0.10 -0.04 0.93 0.21 2wesA1 LEU 368 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.58 2wesA1 VAL 369 H 0.07 0.54 -0.12 -0.55 8.24 8.18 2wesA1 VAL 369 HA 0.21 0.04 0.41 -0.75 4.13 4.03 2wesA1 VAL 369 HB 0.05 0.11 0.16 -0.04 2.12 2.40 2wesA1 VAL 369 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.81 2wesA1 VAL 369 HG23 -0.12 0.01 -0.04 -0.04 0.95 0.75 2wesA1 LYS 370 H 0.16 0.37 -0.20 -0.55 8.42 8.20 2wesA1 LYS 370 HA 0.09 0.02 0.32 -0.75 4.32 4.01 2wesA1 LYS 370 HB2 0.29 0.06 0.08 -0.04 1.87 2.26 2wesA1 LYS 370 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 2wesA1 LYS 370 HG2 0.06 0.19 0.04 -0.04 1.46 1.71 2wesA1 LYS 370 HG3 0.06 -0.09 -0.05 -0.04 1.46 1.33 2wesA1 LYS 370 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2wesA1 LYS 370 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2wesA1 LYS 370 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2wesA1 LYS 370 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2wesA1 HIS 371 H 0.42 0.45 -0.39 -0.55 8.41 8.34 2wesA1 HIS 371 HA 0.14 0.08 0.69 -0.75 4.63 4.78 2wesA1 HIS 371 HB2 0.32 0.08 0.08 -0.04 3.26 3.70 2wesA1 HIS 371 HB3 0.18 -0.12 0.08 -0.04 3.20 3.30 2wesA1 HIS 371 HD2 0.10 0.15 0.06 -0.04 6.97 7.23 2wesA1 HIS 371 HE1 0.09 -0.06 -0.06 -0.04 7.75 7.68 2wesA1 PHE 372 H 0.35 0.33 -0.54 -0.55 8.34 7.93 2wesA1 PHE 372 HA 0.13 0.01 0.33 -0.75 4.62 4.33 2wesA1 PHE 372 HB2 0.22 0.18 0.18 -0.04 3.15 3.70 2wesA1 PHE 372 HB3 0.08 -0.08 0.01 -0.04 3.06 3.03 2wesA1 PHE 372 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.12 2wesA1 PHE 372 HE2 -0.03 -0.04 -0.10 -0.04 7.38 7.16 2wesA1 PHE 372 HZ 0.05 -0.08 -0.15 -0.04 7.32 7.10 2wesA1 PRO 373 HA -0.19 -0.02 0.55 -0.51 4.44 4.27 2wesA1 PRO 373 HB2 -1.41 0.10 0.02 -0.04 2.28 0.95 2wesA1 PRO 373 HB3 -0.27 -0.01 0.09 -0.04 2.02 1.79 2wesA1 PRO 373 HG2 -1.03 -0.02 0.02 -0.04 2.03 0.97 2wesA1 PRO 373 HG3 -0.60 0.00 0.02 -0.04 2.03 1.41 2wesA1 PRO 373 HD2 -2.04 0.07 0.15 -0.04 3.68 1.82 2wesA1 PRO 373 HD3 -0.31 0.16 0.16 -0.04 3.65 3.62 2wesA1 GLY 374 H -0.23 -0.02 0.18 -0.55 8.43 7.82 2wesA1 GLY 374 HA2 -0.17 0.23 0.82 -0.51 4.01 4.39 2wesA1 GLY 374 HA3 -0.13 0.02 0.39 -0.51 4.01 3.78 2wesA1 GLU 375 H -0.09 0.31 0.09 -0.55 8.60 8.36 2wesA1 GLU 375 HA -0.03 0.09 0.27 -0.75 4.29 3.86 2wesA1 GLU 375 HB2 0.05 -0.01 0.03 -0.04 2.09 2.13 2wesA1 GLU 375 HB3 0.00 0.20 0.03 -0.04 1.99 2.19 2wesA1 GLU 375 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.37 2wesA1 GLU 375 HG3 0.01 -0.07 -0.06 -0.04 2.34 2.18 2wesA1 ARG 376 H -0.03 0.01 -0.31 -0.55 8.46 7.58 2wesA1 ARG 376 HA 0.15 0.20 0.59 -0.75 4.34 4.52 2wesA1 ARG 376 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 2wesA1 ARG 376 HB3 0.06 0.00 -0.01 -0.04 1.80 1.82 2wesA1 ARG 376 HG2 0.04 0.04 0.01 -0.04 1.67 1.72 2wesA1 ARG 376 HG3 0.03 -0.02 -0.07 -0.04 1.67 1.57 2wesA1 ARG 376 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2wesA1 ARG 376 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 2wesA1 TRP 377 H -0.18 0.40 -0.32 -0.55 7.97 7.33 2wesA1 TRP 377 HA 0.08 0.01 0.31 -0.75 4.62 4.27 2wesA1 TRP 377 HB2 0.26 0.09 -0.06 -0.04 3.23 3.48 2wesA1 TRP 377 HB3 0.30 -0.02 0.06 -0.04 3.23 3.53 2wesA1 TRP 377 HD1 0.10 0.17 -0.21 -0.04 7.22 7.25 2wesA1 TRP 377 HE1 0.17 -0.03 -0.03 -0.04 10.20 10.28 2wesA1 TRP 377 HE3 0.29 -0.00 -0.05 -0.04 7.59 7.78 2wesA1 TRP 377 HZ2 0.17 -0.01 -0.06 -0.04 7.44 7.49 2wesA1 TRP 377 HZ3 0.36 -0.01 -0.01 -0.04 7.13 7.42 2wesA1 TRP 377 HH2 0.02 -0.03 -0.07 -0.04 7.19 7.08 2wesA1 ASP 378 H 0.01 0.04 -0.04 -0.55 8.40 7.86 2wesA1 ASP 378 HA 0.05 0.17 0.35 -0.75 4.63 4.44 2wesA1 ASP 378 HB2 -0.00 0.05 0.09 -0.04 2.71 2.80 2wesA1 ASP 378 HB3 -0.03 0.04 0.20 -0.04 2.70 2.87 2wesA1 PRO 379 HA -0.08 0.10 0.42 -0.51 4.44 4.37 2wesA1 PRO 379 HB2 -0.00 0.00 -0.00 -0.04 2.28 2.24 2wesA1 PRO 379 HB3 0.02 0.07 0.16 -0.04 2.02 2.22 2wesA1 PRO 379 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 2wesA1 PRO 379 HG3 0.07 0.11 0.16 -0.04 2.03 2.32 2wesA1 PRO 379 HD2 0.03 -0.02 0.24 -0.04 3.68 3.90 2wesA1 PRO 379 HD3 0.09 0.46 0.33 -0.04 3.65 4.50 2wesA1 VAL 380 H -0.01 0.12 -0.25 -0.55 8.24 7.54 2wesA1 VAL 380 HA -0.02 0.12 0.51 -0.75 4.13 3.99 2wesA1 VAL 380 HB -0.00 -0.01 0.05 -0.04 2.12 2.11 2wesA1 VAL 380 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2wesA1 VAL 380 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2wesA1 LEU 381 H -0.04 0.10 -0.17 -0.55 8.37 7.72 2wesA1 LEU 381 HA 0.05 0.06 0.47 -0.75 4.35 4.17 2wesA1 LEU 381 HB2 -0.02 -0.08 0.11 -0.04 1.64 1.61 2wesA1 LEU 381 HB3 -0.08 0.14 0.12 -0.04 1.64 1.79 2wesA1 LEU 381 HG 0.12 0.02 -0.06 -0.04 1.64 1.68 2wesA1 LEU 381 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 2wesA1 LEU 381 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2wesA1 ILE 382 H -0.23 0.40 -0.16 -0.55 8.25 7.71 2wesA1 ILE 382 HA -0.69 0.09 0.35 -0.75 4.18 3.18 2wesA1 ILE 382 HB -0.39 0.03 0.10 -0.04 1.89 1.59 2wesA1 ILE 382 HG12 -2.43 0.02 -0.06 -0.04 1.49 -1.02 2wesA1 ILE 382 HG13 -0.62 0.05 -0.07 -0.04 1.21 0.53 2wesA1 ILE 382 HG23 -0.80 -0.02 -0.13 -0.04 0.93 -0.06 2wesA1 ILE 382 HD13 -0.24 0.00 -0.17 -0.04 0.88 0.43 2wesA1 SER 383 H -0.12 0.46 -0.21 -0.55 8.46 8.04 2wesA1 SER 383 HA -0.06 0.01 0.50 -0.75 4.49 4.19 2wesA1 SER 383 HB2 -0.05 -0.00 0.16 -0.04 3.95 4.02 2wesA1 SER 383 HB3 -0.04 0.13 0.25 -0.04 3.93 4.23 2wesA1 ALA 384 H 0.01 0.44 -0.26 -0.55 8.40 8.05 2wesA1 ALA 384 HA 0.01 -0.00 0.53 -0.75 4.34 4.13 2wesA1 ALA 384 HB3 0.15 0.04 0.11 -0.04 1.41 1.67 2wesA1 TYR 385 H 0.07 0.50 -0.14 -0.55 8.29 8.17 2wesA1 TYR 385 HA -0.47 0.01 0.47 -0.75 4.56 3.81 2wesA1 TYR 385 HB2 -0.28 0.09 0.11 -0.04 3.06 2.94 2wesA1 TYR 385 HB3 -0.02 0.17 0.20 -0.04 2.98 3.29 2wesA1 TYR 385 HD2 -0.02 0.05 -0.17 -0.04 7.15 6.96 2wesA1 TYR 385 HE2 0.04 -0.04 -0.28 -0.04 6.85 6.53 2wesA1 ASN 386 H 0.08 0.67 0.02 -0.55 8.53 8.76 2wesA1 ASN 386 HA 0.00 -0.09 0.47 -0.75 4.76 4.39 2wesA1 ASN 386 HB2 -0.01 0.12 0.22 -0.04 2.88 3.17 2wesA1 ASN 386 HB3 -0.01 0.04 0.12 -0.04 2.79 2.90 2wesA1 ASN 386 HD21 0.06 0.44 0.15 -0.04 7.03 7.65 2wesA1 ASN 386 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2wesA1 GLU 387 H -0.09 0.53 -0.20 -0.55 8.60 8.29 2wesA1 GLU 387 HA -0.25 0.02 0.53 -0.75 4.29 3.84 2wesA1 GLU 387 HB2 -0.11 0.15 0.21 -0.04 2.09 2.30 2wesA1 GLU 387 HB3 -0.29 -0.05 -0.05 -0.04 1.99 1.56 2wesA1 GLU 387 HG2 -0.15 -0.02 0.07 -0.04 2.34 2.20 2wesA1 GLU 387 HG3 -0.09 0.03 0.04 -0.04 2.34 2.28 2wesA1 ARG 388 H -0.13 0.59 -0.02 -0.55 8.46 8.35 2wesA1 ARG 388 HA 0.05 -0.03 0.50 -0.75 4.34 4.11 2wesA1 ARG 388 HB2 -0.19 0.20 0.23 -0.04 1.90 2.11 2wesA1 ARG 388 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 2wesA1 ARG 388 HG2 0.16 -0.09 0.06 -0.04 1.67 1.77 2wesA1 ARG 388 HG3 0.07 0.06 0.08 -0.04 1.67 1.84 2wesA1 ARG 388 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 2wesA1 ARG 388 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.22 2wesA1 MET 389 H -0.25 0.56 -0.18 -0.55 8.47 8.05 2wesA1 MET 389 HA -0.09 -0.02 0.25 -0.75 4.52 3.90 2wesA1 MET 389 HB2 -0.15 0.07 0.09 -0.04 2.15 2.13 2wesA1 MET 389 HB3 -0.14 -0.08 0.03 -0.04 2.03 1.80 2wesA1 MET 389 HG2 -0.81 0.29 0.03 -0.04 2.63 2.09 2wesA1 MET 389 HG3 -0.42 -0.06 -0.04 -0.04 2.56 2.01 2wesA1 MET 389 HE3 -0.30 0.02 -0.24 -0.04 2.10 1.55 2wesA1 ALA 390 H -0.13 0.53 -0.15 -0.55 8.40 8.10 2wesA1 ALA 390 HA -0.04 0.02 0.42 -0.75 4.34 3.97 2wesA1 ALA 390 HB3 -0.11 0.04 0.15 -0.04 1.41 1.45 2wesA1 HIS 391 H -0.09 0.63 -0.09 -0.55 8.41 8.32 2wesA1 HIS 391 HA 0.17 -0.03 0.37 -0.75 4.63 4.38 2wesA1 HIS 391 HB2 0.12 0.15 0.13 -0.04 3.26 3.62 2wesA1 HIS 391 HB3 0.37 -0.05 -0.13 -0.04 3.20 3.34 2wesA1 HIS 391 HD2 0.08 -0.04 -0.05 -0.04 6.97 6.91 2wesA1 HIS 391 HE1 -0.91 -0.01 -0.04 -0.04 7.75 6.74 2wesA1 MET 392 H 0.15 0.56 -0.17 -0.55 8.47 8.46 2wesA1 MET 392 HA 0.24 0.16 0.48 -0.75 4.52 4.65 2wesA1 MET 392 HB2 0.16 0.07 0.08 -0.04 2.15 2.42 2wesA1 MET 392 HB3 0.00 0.15 0.14 -0.04 2.03 2.29 2wesA1 MET 392 HG2 0.15 -0.05 -0.29 -0.04 2.63 2.40 2wesA1 MET 392 HG3 0.24 -0.09 -0.08 -0.04 2.56 2.59 2wesA1 MET 392 HE3 -0.24 0.02 -0.01 -0.04 2.10 1.83 2wesA1 VAL 393 H -0.05 0.46 -0.26 -0.55 8.24 7.84 2wesA1 VAL 393 HA -0.07 -0.02 0.38 -0.75 4.13 3.67 2wesA1 VAL 393 HB -0.05 0.17 0.08 -0.04 2.12 2.27 2wesA1 VAL 393 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.87 2wesA1 VAL 393 HG23 -0.77 0.01 -0.06 -0.04 0.95 0.09 2wesA1 ASP 394 H 0.02 0.70 0.02 -0.55 8.40 8.59 2wesA1 ASP 394 HA -0.17 -0.03 0.43 -0.75 4.63 4.11 2wesA1 ASP 394 HB2 0.08 0.09 0.12 -0.04 2.71 2.95 2wesA1 ASP 394 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 2wesA1 GLY 395 H -0.31 0.76 -0.22 -0.55 8.43 8.11 2wesA1 GLY 395 HA2 -1.47 -0.00 0.44 -0.51 4.01 2.47 2wesA1 GLY 395 HA3 -0.82 0.14 0.25 -0.51 4.01 3.08 2wesA1 VAL 396 H 0.11 0.41 -0.12 -0.55 8.24 8.08 2wesA1 VAL 396 HA 0.24 0.01 0.44 -0.75 4.13 4.06 2wesA1 VAL 396 HB 0.42 0.12 0.15 -0.04 2.12 2.78 2wesA1 VAL 396 HG13 0.22 -0.05 -0.13 -0.04 0.97 0.98 2wesA1 VAL 396 HG23 0.48 0.03 0.10 -0.04 0.95 1.52 2wesA1 LYS 397 H -0.02 0.65 -0.16 -0.55 8.42 8.33 2wesA1 LYS 397 HA -0.02 -0.06 0.29 -0.75 4.32 3.78 2wesA1 LYS 397 HB2 -0.34 -0.04 0.04 -0.04 1.87 1.49 2wesA1 LYS 397 HB3 -0.32 0.13 0.18 -0.04 1.79 1.74 2wesA1 LYS 397 HG2 -0.27 0.03 -0.33 -0.04 1.46 0.85 2wesA1 LYS 397 HG3 -0.36 -0.05 -0.01 -0.04 1.46 0.99 2wesA1 LYS 397 HD2 -0.72 -0.02 -0.03 -0.04 1.69 0.87 2wesA1 LYS 397 HD3 -2.30 -0.03 -0.04 -0.04 1.68 -0.73 2wesA1 LYS 397 HE2 -0.42 0.04 0.05 -0.04 2.99 2.61 2wesA1 LYS 397 HE3 -0.27 0.01 -0.03 -0.04 2.99 2.66 2wesA1 GLU 398 H -0.11 0.52 -0.24 -0.55 8.60 8.22 2wesA1 GLU 398 HA -0.01 0.02 0.39 -0.75 4.29 3.93 2wesA1 GLU 398 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2wesA1 GLU 398 HB3 0.11 0.11 0.13 -0.04 1.99 2.30 2wesA1 GLU 398 HG2 0.39 -0.01 -0.17 -0.04 2.34 2.51 2wesA1 GLU 398 HG3 0.13 -0.05 0.01 -0.04 2.34 2.39 2wesA1 PHE 399 H 0.03 0.50 -0.12 -0.55 8.34 8.20 2wesA1 PHE 399 HA -0.98 0.01 0.48 -0.75 4.62 3.38 2wesA1 PHE 399 HB2 -0.57 0.05 0.12 -0.04 3.15 2.71 2wesA1 PHE 399 HB3 -0.40 0.11 0.19 -0.04 3.06 2.92 2wesA1 PHE 399 HD2 -1.43 0.00 0.00 -0.04 7.28 5.81 2wesA1 PHE 399 HE2 -1.29 0.02 -0.10 -0.04 7.38 5.98 2wesA1 PHE 399 HZ -0.58 0.03 -0.14 -0.04 7.32 6.59 2wesA1 LEU 400 H -0.15 0.64 -0.16 -0.55 8.37 8.16 2wesA1 LEU 400 HA -0.76 -0.00 0.34 -0.75 4.35 3.17 2wesA1 LEU 400 HB2 -0.06 0.15 0.12 -0.04 1.64 1.81 2wesA1 LEU 400 HB3 -0.08 -0.08 -0.01 -0.04 1.64 1.43 2wesA1 LEU 400 HG -0.14 0.25 -0.02 -0.04 1.64 1.69 2wesA1 LEU 400 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 2wesA1 LEU 400 HD23 -0.61 -0.04 -0.13 -0.04 0.89 0.07 2wesA1 VAL 401 H -0.05 0.52 -0.09 -0.55 8.24 8.07 2wesA1 VAL 401 HA 0.16 0.05 0.48 -0.75 4.13 4.07 2wesA1 VAL 401 HB 0.01 0.04 0.17 -0.04 2.12 2.30 2wesA1 VAL 401 HG13 0.04 0.01 0.02 -0.04 0.97 1.00 2wesA1 VAL 401 HG23 -0.01 0.07 0.04 -0.04 0.95 1.01 2wesA1 LEU 402 H -0.07 0.42 -0.29 -0.55 8.37 7.89 2wesA1 LEU 402 HA -0.01 0.01 0.33 -0.75 4.35 3.93 2wesA1 LEU 402 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.67 2wesA1 LEU 402 HB3 -0.27 0.29 0.18 -0.04 1.64 1.81 2wesA1 LEU 402 HG -0.27 -0.00 -0.17 -0.04 1.64 1.15 2wesA1 LEU 402 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2wesA1 LEU 402 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 2wesA1 HIS 403 H -0.06 0.36 -0.46 -0.55 8.41 7.70 2wesA1 HIS 403 HA -0.49 0.01 0.26 -0.75 4.63 3.65 2wesA1 HIS 403 HB2 -0.56 0.22 0.18 -0.04 3.26 3.05 2wesA1 HIS 403 HB3 -0.87 -0.07 -0.02 -0.04 3.20 2.20 2wesA1 HIS 403 HD2 -0.98 -0.02 -0.06 -0.04 6.97 5.86 2wesA1 HIS 403 HE1 -2.84 -0.08 -0.15 -0.04 7.75 4.63 2wesA1 TYR 404 H 0.11 0.32 -0.06 -0.55 8.29 8.11 2wesA1 TYR 404 HA 0.44 0.01 0.50 -0.75 4.56 4.75 2wesA1 TYR 404 HB2 0.07 0.11 0.18 -0.04 3.06 3.39 2wesA1 TYR 404 HB3 0.11 0.04 0.07 -0.04 2.98 3.15 2wesA1 TYR 404 HD2 0.19 0.11 0.02 -0.04 7.15 7.43 2wesA1 TYR 404 HE2 0.24 -0.08 -0.07 -0.04 6.85 6.90 2wesA1 LYS 405 H 0.12 0.42 -0.17 -0.55 8.42 8.24 2wesA1 LYS 405 HA 0.11 0.18 0.55 -0.75 4.32 4.41 2wesA1 LYS 405 HB2 0.04 -0.04 0.06 -0.04 1.87 1.88 2wesA1 LYS 405 HB3 0.04 -0.05 0.00 -0.04 1.79 1.74 2wesA1 LYS 405 HG2 0.09 0.06 -0.02 -0.04 1.46 1.54 2wesA1 LYS 405 HG3 0.05 -0.17 -0.08 -0.04 1.46 1.22 2wesA1 LYS 405 HD2 0.05 -0.07 0.01 -0.04 1.69 1.64 2wesA1 LYS 405 HD3 0.08 0.13 -0.00 -0.04 1.68 1.85 2wesA1 LYS 405 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.89 2wesA1 LYS 405 HE3 0.03 -0.20 -0.10 -0.04 2.99 2.68 2wesA1 GLY 406 H -0.02 0.45 -0.19 -0.55 8.43 8.13 2wesA1 GLY 406 HA2 -0.03 0.03 0.36 -0.51 4.01 3.87 2wesA1 GLY 406 HA3 -0.11 -0.09 0.22 -0.51 4.01 3.52 2wesA1 ALA 407 H 0.15 0.21 -0.39 -0.55 8.40 7.82 2wesA1 ALA 407 HA 0.13 -0.12 0.39 -0.75 4.34 3.99 2wesA1 ALA 407 HB3 0.36 0.03 0.15 -0.04 1.41 1.92 2wesA1 GLN 408 H 0.03 0.02 0.20 -0.55 8.47 8.18 2wesA1 GLN 408 HA 0.03 0.19 0.41 -0.75 4.36 4.24 2wesA1 GLN 408 HB2 -0.00 -0.14 0.16 -0.04 2.15 2.13 2wesA1 GLN 408 HB3 0.00 -0.10 0.12 -0.04 2.02 2.01 2wesA1 GLN 408 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 2wesA1 GLN 408 HG3 -0.00 0.33 0.18 -0.04 2.39 2.86 2wesA1 GLN 408 HE21 -0.01 -0.06 0.06 -0.04 6.97 6.92 2wesA1 GLN 408 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2wesA1 ARG 409 H -0.12 0.30 0.17 -0.55 8.46 8.25 2wesA1 ARG 409 HA -0.08 0.03 0.49 -0.75 4.34 4.03 2wesA1 ARG 409 HB2 -0.28 -0.18 0.06 -0.04 1.90 1.46 2wesA1 ARG 409 HB3 -0.28 0.11 0.00 -0.04 1.80 1.59 2wesA1 ARG 409 HG2 -0.88 0.17 0.09 -0.04 1.67 1.00 2wesA1 ARG 409 HG3 -1.02 -0.18 -0.14 -0.04 1.67 0.29 2wesA1 ARG 409 HD2 -0.68 0.20 -0.12 -0.04 3.22 2.58 2wesA1 ARG 409 HD3 -1.88 -0.06 -0.01 -0.04 3.22 1.23 2wesA1 GLU 410 H -0.00 0.09 0.14 -0.55 8.60 8.29 2wesA1 GLU 410 HA 0.20 0.13 0.60 -0.75 4.29 4.47 2wesA1 GLU 410 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2wesA1 GLU 410 HB3 0.08 -0.09 0.18 -0.04 1.99 2.13 2wesA1 GLU 410 HG2 0.11 0.02 -0.06 -0.04 2.34 2.37 2wesA1 GLU 410 HG3 0.08 0.28 -0.44 -0.04 2.34 2.22 2wesA1 ASP 411 H 0.11 0.15 0.01 -0.55 8.40 8.12 2wesA1 ASP 411 HA 0.07 0.21 0.48 -0.75 4.63 4.64 2wesA1 ASP 411 HB2 0.04 0.00 0.13 -0.04 2.71 2.84 2wesA1 ASP 411 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 2wesA1 THR 412 H 0.30 0.09 0.03 -0.55 8.28 8.15 2wesA1 THR 412 HA 0.14 0.28 0.86 -0.75 4.39 4.91 2wesA1 THR 412 HB 0.16 0.02 0.21 -0.04 4.32 4.67 2wesA1 THR 412 HG23 0.19 -0.00 -0.08 -0.04 1.22 1.29 2wesA1 PRO 413 HA 0.12 0.11 0.43 -0.51 4.44 4.59 2wesA1 PRO 413 HB2 0.41 0.03 0.05 -0.04 2.28 2.72 2wesA1 PRO 413 HB3 0.24 0.06 0.10 -0.04 2.02 2.38 2wesA1 PRO 413 HG2 0.17 0.07 0.12 -0.04 2.03 2.34 2wesA1 PRO 413 HG3 0.12 0.07 0.10 -0.04 2.03 2.28 2wesA1 PRO 413 HD2 0.15 0.11 0.25 -0.04 3.68 4.15 2wesA1 PRO 413 HD3 0.12 0.19 0.23 -0.04 3.65 4.15 2wesA1 TYR 414 H 0.02 0.16 -0.19 -0.55 8.29 7.73 2wesA1 TYR 414 HA -1.49 0.06 0.43 -0.75 4.56 2.80 2wesA1 TYR 414 HB2 -0.55 -0.03 0.15 -0.04 3.06 2.59 2wesA1 TYR 414 HB3 -0.54 0.17 0.18 -0.04 2.98 2.75 2wesA1 TYR 414 HD2 -1.62 0.03 -0.13 -0.04 7.15 5.39 2wesA1 TYR 414 HE2 -0.81 -0.02 -0.09 -0.04 6.85 5.89 2wesA1 TRP 415 H 0.10 0.09 -0.13 -0.55 7.97 7.48 2wesA1 TRP 415 HA -0.04 0.12 0.48 -0.75 4.62 4.42 2wesA1 TRP 415 HB2 0.05 -0.29 0.03 -0.04 3.23 2.98 2wesA1 TRP 415 HB3 0.05 0.51 0.02 -0.04 3.23 3.78 2wesA1 TRP 415 HD1 0.08 -0.11 0.04 -0.04 7.22 7.18 2wesA1 TRP 415 HE1 -0.01 0.38 0.06 -0.04 10.20 10.59 2wesA1 TRP 415 HE3 0.16 0.17 0.07 -0.04 7.59 7.94 2wesA1 TRP 415 HZ2 -0.18 0.10 0.10 -0.04 7.44 7.42 2wesA1 TRP 415 HZ3 0.43 0.06 0.02 -0.04 7.13 7.61 2wesA1 TRP 415 HH2 -0.49 -0.08 -0.05 -0.04 7.19 6.53 2wesA1 LYS 416 H 0.10 0.32 -0.21 -0.55 8.42 8.08 2wesA1 LYS 416 HA 0.09 0.14 0.50 -0.75 4.32 4.30 2wesA1 LYS 416 HB2 0.07 0.01 0.10 -0.04 1.87 2.00 2wesA1 LYS 416 HB3 0.06 -0.02 -0.01 -0.04 1.79 1.78 2wesA1 LYS 416 HG2 0.09 0.06 0.01 -0.04 1.46 1.58 2wesA1 LYS 416 HG3 0.12 0.07 -0.16 -0.04 1.46 1.44 2wesA1 LYS 416 HD2 0.08 -0.09 -0.12 -0.04 1.69 1.52 2wesA1 LYS 416 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2wesA1 LYS 416 HE2 0.06 -0.06 -0.02 -0.04 2.99 2.92 2wesA1 LYS 416 HE3 0.07 0.15 0.01 -0.04 2.99 3.18 2wesA1 ALA 417 H -0.12 0.44 -0.18 -0.55 8.40 7.99 2wesA1 ALA 417 HA -0.01 0.03 0.51 -0.75 4.34 4.12 2wesA1 ALA 417 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.39 2wesA1 ALA 418 H -0.30 0.38 -0.13 -0.55 8.40 7.80 2wesA1 ALA 418 HA -0.20 -0.01 0.52 -0.75 4.34 3.89 2wesA1 ALA 418 HB3 -0.15 0.02 0.11 -0.04 1.41 1.36 2wesA1 LYS 419 H 0.04 0.23 -0.41 -0.55 8.42 7.73 2wesA1 LYS 419 HA 0.08 0.15 0.40 -0.75 4.32 4.20 2wesA1 LYS 419 HB2 0.10 0.13 0.17 -0.04 1.87 2.23 2wesA1 LYS 419 HB3 0.06 0.03 0.12 -0.04 1.79 1.96 2wesA1 LYS 419 HG2 0.05 -0.06 0.03 -0.04 1.46 1.44 2wesA1 LYS 419 HG3 0.07 0.12 0.07 -0.04 1.46 1.68 2wesA1 LYS 419 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 2wesA1 LYS 419 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.60 2wesA1 LYS 419 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.93 2wesA1 LYS 419 HE3 0.04 0.09 0.01 -0.04 2.99 3.09 2wesA1 THR 420 H 0.01 0.19 -0.29 -0.55 8.28 7.64 2wesA1 THR 420 HA 0.02 0.19 0.73 -0.75 4.39 4.58 2wesA1 THR 420 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 2wesA1 THR 420 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 2wesA1 ARG 421 H -0.01 0.28 -0.24 -0.55 8.46 7.94 2wesA1 ARG 421 HA -0.00 -0.12 0.49 -0.75 4.34 3.95 2wesA1 ARG 421 HB2 -0.06 0.14 0.16 -0.04 1.90 2.10 2wesA1 ARG 421 HB3 -0.04 0.09 0.11 -0.04 1.80 1.92 2wesA1 ARG 421 HG2 -0.02 0.19 0.08 -0.04 1.67 1.88 2wesA1 ARG 421 HG3 -0.02 -0.16 0.14 -0.04 1.67 1.60 2wesA1 ARG 421 HD2 -0.11 0.04 -0.06 -0.04 3.22 3.05 2wesA1 ARG 421 HD3 -0.05 0.03 -0.20 -0.04 3.22 2.96 2wesA1 ALA 422 H 0.00 0.01 0.20 -0.55 8.40 8.06 2wesA1 ALA 422 HA 0.01 0.01 0.45 -0.75 4.34 4.05 2wesA1 ALA 422 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2wesA1 MET 423 H 0.01 0.06 0.16 -0.55 8.47 8.16 2wesA1 MET 423 HA 0.01 0.26 0.86 -0.75 4.52 4.90 2wesA1 MET 423 HB2 0.02 -0.13 0.03 -0.04 2.15 2.02 2wesA1 MET 423 HB3 0.03 -0.02 0.06 -0.04 2.03 2.06 2wesA1 MET 423 HG2 0.03 0.13 -0.10 -0.04 2.63 2.64 2wesA1 MET 423 HG3 0.02 0.10 -0.13 -0.04 2.56 2.51 2wesA1 MET 423 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 2wesA1 PRO 424 HA -0.01 0.04 0.59 -0.51 4.44 4.55 2wesA1 PRO 424 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 2wesA1 PRO 424 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 2wesA1 PRO 424 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 2wesA1 PRO 424 HG3 -0.09 0.03 0.00 -0.04 2.03 1.93 2wesA1 PRO 424 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2wesA1 PRO 424 HD3 -0.01 0.24 0.18 -0.04 3.65 4.02 2wesA1 ASP 425 H 0.01 0.12 0.16 -0.55 8.40 8.15 2wesA1 ASP 425 HA 0.02 0.02 0.54 -0.75 4.63 4.45 2wesA1 ASP 425 HB2 0.03 0.01 0.11 -0.04 2.71 2.81 2wesA1 ASP 425 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 2wesA1 GLY 426 H 0.02 0.09 0.15 -0.55 8.43 8.15 2wesA1 GLY 426 HA2 0.01 0.01 0.34 -0.51 4.01 3.87 2wesA1 GLY 426 HA3 0.04 0.29 0.74 -0.51 4.01 4.57 2wesA1 LEU 427 H 0.05 0.47 -0.35 -0.55 8.37 7.99 2wesA1 LEU 427 HA 0.10 0.10 0.43 -0.75 4.35 4.22 2wesA1 LEU 427 HB2 0.08 0.02 0.03 -0.04 1.64 1.73 2wesA1 LEU 427 HB3 0.05 0.06 0.04 -0.04 1.64 1.76 2wesA1 LEU 427 HG 0.07 0.00 -0.13 -0.04 1.64 1.55 2wesA1 LEU 427 HD13 0.19 -0.01 0.00 -0.04 0.93 1.07 2wesA1 LEU 427 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 2wesA1 ALA 428 H 0.03 0.11 -0.05 -0.55 8.40 7.95 2wesA1 ALA 428 HA 0.02 0.16 0.31 -0.75 4.34 4.08 2wesA1 ALA 428 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2wesA1 ARG 429 H 0.01 0.03 -0.35 -0.55 8.46 7.60 2wesA1 ARG 429 HA -0.00 0.05 0.38 -0.75 4.34 4.01 2wesA1 ARG 429 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.87 2wesA1 ARG 429 HB3 -0.01 0.12 0.08 -0.04 1.80 1.95 2wesA1 ARG 429 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.59 2wesA1 ARG 429 HG3 -0.03 0.07 -0.23 -0.04 1.67 1.44 2wesA1 ARG 429 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.19 2wesA1 ARG 429 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 2wesA1 LYS 430 H 0.01 0.32 -0.16 -0.55 8.42 8.04 2wesA1 LYS 430 HA -0.04 0.01 0.49 -0.75 4.32 4.03 2wesA1 LYS 430 HB2 0.09 0.08 0.16 -0.04 1.87 2.16 2wesA1 LYS 430 HB3 0.06 -0.07 0.04 -0.04 1.79 1.79 2wesA1 LYS 430 HG2 -0.11 0.17 0.09 -0.04 1.46 1.57 2wesA1 LYS 430 HG3 -0.03 0.14 0.11 -0.04 1.46 1.64 2wesA1 LYS 430 HD2 0.14 -0.04 -0.07 -0.04 1.69 1.68 2wesA1 LYS 430 HD3 -0.27 -0.11 0.01 -0.04 1.68 1.27 2wesA1 LYS 430 HE2 -0.23 -0.17 -0.18 -0.04 2.99 2.37 2wesA1 LYS 430 HE3 -0.27 0.26 -0.26 -0.04 2.99 2.68 2wesA1 LEU 431 H 0.03 0.58 -0.14 -0.55 8.37 8.29 2wesA1 LEU 431 HA 0.01 0.05 0.46 -0.75 4.35 4.10 2wesA1 LEU 431 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 2wesA1 LEU 431 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2wesA1 LEU 431 HG 0.05 0.07 -0.02 -0.04 1.64 1.70 2wesA1 LEU 431 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 2wesA1 LEU 431 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 2wesA1 GLU 432 H -0.00 0.51 -0.06 -0.55 8.60 8.50 2wesA1 GLU 432 HA -0.01 0.04 0.39 -0.75 4.29 3.96 2wesA1 GLU 432 HB2 -0.01 0.09 0.17 -0.04 2.09 2.29 2wesA1 GLU 432 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.88 2wesA1 GLU 432 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2wesA1 GLU 432 HG3 0.00 0.23 0.07 -0.04 2.34 2.59 2wesA1 LEU 433 H -0.05 0.60 -0.07 -0.55 8.37 8.31 2wesA1 LEU 433 HA -0.10 -0.03 0.41 -0.75 4.35 3.87 2wesA1 LEU 433 HB2 -0.13 0.13 0.14 -0.04 1.64 1.73 2wesA1 LEU 433 HB3 -0.34 -0.05 -0.06 -0.04 1.64 1.15 2wesA1 LEU 433 HG -0.04 0.09 0.07 -0.04 1.64 1.72 2wesA1 LEU 433 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 2wesA1 LEU 433 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 2wesA1 SER 434 H -0.08 0.46 -0.33 -0.55 8.46 7.97 2wesA1 SER 434 HA -0.13 0.21 0.30 -0.75 4.49 4.12 2wesA1 SER 434 HB2 -0.03 0.13 0.12 -0.04 3.95 4.13 2wesA1 SER 434 HB3 -0.04 0.02 -0.07 -0.04 3.93 3.79 2wesA1 ALA 435 H -0.04 0.38 -0.36 -0.55 8.40 7.84 2wesA1 ALA 435 HA -0.02 0.17 0.40 -0.75 4.34 4.13 2wesA1 ALA 435 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2wesA1 SER 436 H -0.04 0.45 -0.29 -0.55 8.46 8.04 2wesA1 SER 436 HA 0.04 0.08 1.00 -0.75 4.49 4.86 2wesA1 SER 436 HB2 0.08 -0.07 0.06 -0.04 3.95 3.97 2wesA1 SER 436 HB3 0.09 0.13 0.16 -0.04 3.93 4.27 2wesA1 HIS 437 H -0.15 0.79 0.26 -0.55 8.41 8.75 2wesA1 HIS 437 HA -0.01 0.10 0.47 -0.75 4.63 4.43 2wesA1 HIS 437 HB2 -0.00 -0.16 0.14 -0.04 3.26 3.19 2wesA1 HIS 437 HB3 -0.01 0.13 -0.05 -0.04 3.20 3.23 2wesA1 HIS 437 HD2 -0.01 0.04 -0.13 -0.04 6.97 6.83 2wesA1 HIS 437 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 2wesA1 LEU 438 H 0.10 0.03 0.11 -0.55 8.37 8.07 2wesA1 LEU 438 HA -0.05 0.16 0.45 -0.75 4.35 4.15 2wesA1 LEU 438 HB2 0.05 -0.09 0.11 -0.04 1.64 1.66 2wesA1 LEU 438 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2wesA1 LEU 438 HG 0.03 -0.00 0.04 -0.04 1.64 1.67 2wesA1 LEU 438 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2wesA1 LEU 438 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.82 2wesA1 LEU 439 H -0.04 0.14 0.14 -0.55 8.37 8.05 2wesA1 LEU 439 HA -0.10 0.09 0.48 -0.75 4.35 4.06 2wesA1 LEU 439 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 2wesA1 LEU 439 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.42 2wesA1 LEU 439 HG -0.03 0.08 0.04 -0.04 1.64 1.69 2wesA1 LEU 439 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.95 2wesA1 LEU 439 HD23 -0.12 0.05 -0.03 -0.04 0.89 0.76 2wesA1 ASP 440 H -0.09 0.13 0.18 -0.55 8.40 8.08 2wesA1 ASP 440 HA -0.01 0.14 0.50 -0.75 4.63 4.50 2wesA1 ASP 440 HB2 -0.01 -0.12 0.20 -0.04 2.71 2.74 2wesA1 ASP 440 HB3 0.01 0.22 -0.07 -0.04 2.70 2.82 2wesA1 GLU 441 H -0.03 0.19 0.15 -0.55 8.60 8.37 2wesA1 GLU 441 HA -0.08 0.06 0.33 -0.75 4.29 3.84 2wesA1 GLU 441 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 2wesA1 GLU 441 HB3 -0.04 0.10 0.06 -0.04 1.99 2.07 2wesA1 GLU 441 HG2 0.00 0.08 0.06 -0.04 2.34 2.44 2wesA1 GLU 441 HG3 0.01 -0.08 0.10 -0.04 2.34 2.32 2wesA1 GLN 442 H -0.07 -0.01 -0.33 -0.55 8.47 7.51 2wesA1 GLN 442 HA -0.11 0.21 0.63 -0.75 4.36 4.33 2wesA1 GLN 442 HB2 -0.06 -0.03 -0.01 -0.04 2.15 2.01 2wesA1 GLN 442 HB3 -0.07 0.06 0.04 -0.04 2.02 2.00 2wesA1 GLN 442 HG2 -0.05 -0.09 -0.03 -0.04 2.40 2.18 2wesA1 GLN 442 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.32 2wesA1 GLN 442 HE21 -0.06 0.05 -0.10 -0.04 6.97 6.82 2wesA1 GLN 442 HE22 -0.05 -0.12 -0.17 -0.04 7.69 7.31 2wesA1 THR 443 H -0.14 0.17 -0.13 -0.55 8.28 7.64 2wesA1 THR 443 HA -0.15 0.31 1.01 -0.75 4.39 4.81 2wesA1 THR 443 HB -0.12 0.05 0.10 -0.04 4.32 4.31 2wesA1 THR 443 HG23 -0.04 -0.00 -0.14 -0.04 1.22 0.99 2wesA1 ILE 444 H -0.29 0.24 -0.04 -0.55 8.25 7.60 2wesA1 ILE 444 HA -0.83 0.11 0.62 -0.75 4.18 3.32 2wesA1 ILE 444 HB -1.83 -0.07 0.05 -0.04 1.89 0.00 2wesA1 ILE 444 HG12 -0.29 0.02 -0.13 -0.04 1.49 1.05 2wesA1 ILE 444 HG13 -0.33 0.30 -0.42 -0.04 1.21 0.72 2wesA1 ILE 444 HG23 -0.49 -0.00 -0.08 -0.04 0.93 0.31 2wesA1 ILE 444 HD13 -0.17 -0.04 -0.19 -0.04 0.88 0.43 2wesA1 TYR 445 H -1.03 0.04 0.04 -0.55 8.29 6.79 2wesA1 TYR 445 HA -0.29 0.11 0.43 -0.75 4.56 4.06 2wesA1 TYR 445 HB2 -0.22 0.00 0.10 -0.04 3.06 2.90 2wesA1 TYR 445 HB3 -0.63 -0.01 0.08 -0.04 2.98 2.37 2wesA1 TYR 445 HD2 -0.13 0.13 -0.12 -0.04 7.15 6.99 2wesA1 TYR 445 HE2 0.07 0.02 -0.13 -0.04 6.85 6.77 2wesA1 PRO 446 HA -0.30 0.15 0.12 -0.51 4.44 3.89 2wesA1 PRO 446 HB2 -0.76 -0.04 -0.03 -0.04 2.28 1.42 2wesA1 PRO 446 HB3 -0.40 0.10 0.04 -0.04 2.02 1.72 2wesA1 PRO 446 HG2 -0.86 -0.03 0.03 -0.04 2.03 1.12 2wesA1 PRO 446 HG3 -0.44 0.05 0.05 -0.04 2.03 1.65 2wesA1 PRO 446 HD2 -1.28 0.01 0.15 -0.04 3.68 2.51 2wesA1 PRO 446 HD3 -0.50 0.22 0.21 -0.04 3.65 3.54 2wesA1 TYR 447 H -0.56 0.07 -0.17 -0.55 8.29 7.07 2wesA1 TYR 447 HA 0.02 0.16 0.76 -0.75 4.56 4.75 2wesA1 TYR 447 HB2 -0.13 -0.00 -0.05 -0.04 3.06 2.84 2wesA1 TYR 447 HB3 0.08 -0.00 0.02 -0.04 2.98 3.03 2wesA1 TYR 447 HD2 -0.44 -0.00 -0.02 -0.04 7.15 6.64 2wesA1 TYR 447 HE2 -0.16 0.00 -0.04 -0.04 6.85 6.62 2wesA1 TYR 448 H 0.45 0.10 0.09 -0.55 8.29 8.37 2wesA1 TYR 448 HA 0.19 0.05 0.18 -0.75 4.56 4.23 2wesA1 TYR 448 HB2 0.15 0.05 0.10 -0.04 3.06 3.31 2wesA1 TYR 448 HB3 0.17 0.01 0.10 -0.04 2.98 3.22 2wesA1 TYR 448 HD2 -0.12 0.06 -0.11 -0.04 7.15 6.94 2wesA1 TYR 448 HE2 -0.13 0.04 -0.06 -0.04 6.85 6.66 2wesA1 HIS 449 H -0.47 0.15 0.06 -0.55 8.41 7.61 2wesA1 HIS 449 HA 0.02 0.14 0.68 -0.75 4.63 4.71 2wesA1 HIS 449 HB2 0.09 -0.05 0.20 -0.04 3.26 3.47 2wesA1 HIS 449 HB3 0.10 0.16 -0.14 -0.04 3.20 3.28 2wesA1 HIS 449 HD2 0.21 -0.07 -0.17 -0.04 6.97 6.90 2wesA1 HIS 449 HE1 0.09 0.13 -0.07 -0.04 7.75 7.86 2wesA1 GLY 450 H -1.73 0.12 -0.04 -0.55 8.43 6.23 2wesA1 GLY 450 HA2 -0.66 -0.00 0.33 -0.51 4.01 3.17 2wesA1 GLY 450 HA3 -1.67 0.10 0.48 -0.51 4.01 2.41 2wesA1 PHE 451 H -0.78 0.43 -0.22 -0.55 8.34 7.23 2wesA1 PHE 451 HA -0.13 0.01 0.41 -0.75 4.62 4.14 2wesA1 PHE 451 HB2 -0.46 0.04 -0.02 -0.04 3.15 2.67 2wesA1 PHE 451 HB3 -0.44 -0.00 -0.01 -0.04 3.06 2.56 2wesA1 PHE 451 HD2 -0.12 0.06 0.04 -0.04 7.28 7.22 2wesA1 PHE 451 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 2wesA1 PHE 451 HZ -0.16 0.17 -0.03 -0.04 7.32 7.27 2wesA1 GLU 452 H -0.01 0.07 0.17 -0.55 8.60 8.28 2wesA1 GLU 452 HA 0.03 0.25 0.63 -0.75 4.29 4.44 2wesA1 GLU 452 HB2 -0.05 -0.07 0.07 -0.04 2.09 1.99 2wesA1 GLU 452 HB3 0.14 -0.08 0.15 -0.04 1.99 2.15 2wesA1 GLU 452 HG2 0.10 0.08 -0.04 -0.04 2.34 2.44 2wesA1 GLU 452 HG3 0.10 0.06 0.01 -0.04 2.34 2.46 2wesA1 THR 453 H 0.07 0.21 0.12 -0.55 8.28 8.13 2wesA1 THR 453 HA 0.05 0.12 0.26 -0.75 4.39 4.06 2wesA1 THR 453 HB 0.12 -0.00 0.11 -0.04 4.32 4.50 2wesA1 THR 453 HG23 0.07 0.01 -0.17 -0.04 1.22 1.08 2wesA1 TYR 454 H 0.24 0.10 -0.16 -0.55 8.29 7.92 2wesA1 TYR 454 HA 0.19 0.06 0.26 -0.75 4.56 4.32 2wesA1 TYR 454 HB2 0.33 0.07 0.16 -0.04 3.06 3.57 2wesA1 TYR 454 HB3 0.20 -0.08 0.18 -0.04 2.98 3.24 2wesA1 TYR 454 HD2 0.20 -0.05 -0.11 -0.04 7.15 7.15 2wesA1 TYR 454 HE2 0.21 0.21 0.02 -0.04 6.85 7.24 2wesA1 SER 455 H -0.46 0.13 -0.33 -0.55 8.46 7.26 2wesA1 SER 455 HA -0.20 0.11 0.53 -0.75 4.49 4.18 2wesA1 SER 455 HB2 -0.11 0.13 0.10 -0.04 3.95 4.03 2wesA1 SER 455 HB3 -0.13 0.04 -0.06 -0.04 3.93 3.74 2wesA1 TRP 456 H 0.27 0.27 -0.10 -0.55 7.97 7.86 2wesA1 TRP 456 HA 0.09 0.08 0.49 -0.75 4.62 4.53 2wesA1 TRP 456 HB2 -0.06 0.04 0.11 -0.04 3.23 3.28 2wesA1 TRP 456 HB3 -0.03 0.03 -0.01 -0.04 3.23 3.18 2wesA1 TRP 456 HD1 -0.23 0.15 -0.18 -0.04 7.22 6.93 2wesA1 TRP 456 HE1 0.27 0.05 -0.14 -0.04 10.20 10.33 2wesA1 TRP 456 HE3 0.03 0.04 -0.01 -0.04 7.59 7.61 2wesA1 TRP 456 HZ2 -0.21 0.08 0.01 -0.04 7.44 7.28 2wesA1 TRP 456 HZ3 0.04 0.06 -0.07 -0.04 7.13 7.13 2wesA1 TRP 456 HH2 0.00 0.01 -0.13 -0.04 7.19 7.03 2wesA1 ILE 457 H 0.18 0.50 -0.10 -0.55 8.25 8.28 2wesA1 ILE 457 HA 0.01 0.06 0.33 -0.75 4.18 3.84 2wesA1 ILE 457 HB 0.16 0.04 0.16 -0.04 1.89 2.21 2wesA1 ILE 457 HG12 0.03 0.00 0.05 -0.04 1.49 1.53 2wesA1 ILE 457 HG13 0.10 0.03 -0.01 -0.04 1.21 1.29 2wesA1 ILE 457 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.68 2wesA1 ILE 457 HD13 0.11 -0.03 -0.03 -0.04 0.88 0.89 2wesA1 THR 458 H 0.12 0.60 -0.05 -0.55 8.28 8.40 2wesA1 THR 458 HA 0.18 -0.03 0.42 -0.75 4.39 4.20 2wesA1 THR 458 HB 0.00 0.04 0.22 -0.04 4.32 4.54 2wesA1 THR 458 HG23 0.36 -0.04 0.04 -0.04 1.22 1.55 2wesA1 MET 459 H -0.21 0.49 -0.16 -0.55 8.47 8.04 2wesA1 MET 459 HA -0.39 0.00 0.47 -0.75 4.52 3.85 2wesA1 MET 459 HB2 -0.40 0.10 0.14 -0.04 2.15 1.94 2wesA1 MET 459 HB3 -0.82 0.00 -0.02 -0.04 2.03 1.15 2wesA1 MET 459 HG2 -0.50 0.18 0.10 -0.04 2.63 2.37 2wesA1 MET 459 HG3 -1.10 -0.04 -0.01 -0.04 2.56 1.36 2wesA1 MET 459 HE3 -1.74 0.00 -0.03 -0.04 2.10 0.30 2wesA1 ASN 460 H -0.17 0.43 -0.14 -0.55 8.53 8.10 2wesA1 ASN 460 HA -0.21 0.01 0.34 -0.75 4.76 4.15 2wesA1 ASN 460 HB2 -0.09 -0.01 0.24 -0.04 2.88 2.97 2wesA1 ASN 460 HB3 -0.11 0.32 0.09 -0.04 2.79 3.05 2wesA1 ASN 460 HD21 0.08 -0.05 -0.04 -0.04 7.03 6.98 2wesA1 ASN 460 HD22 0.02 -0.10 -0.00 -0.04 7.74 7.61 2wesA1 LEU 461 H -0.28 0.61 -0.01 -0.55 8.37 8.14 2wesA1 LEU 461 HA -0.21 0.10 0.31 -0.75 4.35 3.80 2wesA1 LEU 461 HB2 -0.66 0.00 0.12 -0.04 1.64 1.06 2wesA1 LEU 461 HB3 -0.56 -0.08 0.01 -0.04 1.64 0.96 2wesA1 LEU 461 HG -0.38 0.11 0.05 -0.04 1.64 1.39 2wesA1 LEU 461 HD13 -1.02 -0.05 -0.03 -0.04 0.93 -0.21 2wesA1 LEU 461 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 2wesA1 GLY 462 H -0.47 0.60 -0.08 -0.55 8.43 7.92 2wesA1 GLY 462 HA2 -0.81 -0.09 0.47 -0.51 4.01 3.08 2wesA1 GLY 462 HA3 -2.12 0.02 0.31 -0.51 4.01 1.71 2wesA1 LEU 463 H -0.56 0.53 -0.19 -0.55 8.37 7.61 2wesA1 LEU 463 HA -0.20 -0.04 0.40 -0.75 4.35 3.75 2wesA1 LEU 463 HB2 -0.29 0.06 0.06 -0.04 1.64 1.43 2wesA1 LEU 463 HB3 -0.15 0.16 -0.17 -0.04 1.64 1.44 2wesA1 LEU 463 HG -0.36 -0.08 -0.05 -0.04 1.64 1.12 2wesA1 LEU 463 HD13 -0.55 -0.02 -0.06 -0.04 0.93 0.26 2wesA1 LEU 463 HD23 -0.15 -0.03 -0.13 -0.04 0.89 0.55 2wesA1 GLY 464 H -0.23 0.26 -0.28 -0.55 8.43 7.63 2wesA1 GLY 464 HA2 -0.08 -0.01 0.22 -0.51 4.01 3.62 2wesA1 GLY 464 HA3 -0.07 0.15 0.82 -0.51 4.01 4.40 2wesA1 ILE 465 H -0.14 0.47 0.10 -0.55 8.25 8.13 2wesA1 ILE 465 HA -0.05 0.14 0.78 -0.75 4.18 4.30 2wesA1 ILE 465 HB -0.09 -0.14 0.17 -0.04 1.89 1.79 2wesA1 ILE 465 HG12 -0.04 0.11 -0.13 -0.04 1.49 1.39 2wesA1 ILE 465 HG13 -0.09 0.00 -0.07 -0.04 1.21 1.01 2wesA1 ILE 465 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.69 2wesA1 ILE 465 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.66 2wesA1 VAL 466 H -0.03 0.31 0.01 -0.55 8.24 7.97 2wesA1 VAL 466 HA -0.03 0.05 0.49 -0.75 4.13 3.88 2wesA1 VAL 466 HB -0.01 0.03 -0.04 -0.04 2.12 2.06 2wesA1 VAL 466 HG13 0.03 0.07 -0.12 -0.04 0.97 0.92 2wesA1 VAL 466 HG23 -0.01 -0.05 -0.27 -0.04 0.95 0.58 2wesA1 PRO 467 HA -0.01 0.14 0.22 -0.51 4.44 4.28 2wesA1 PRO 467 HB2 0.00 0.05 -0.16 -0.04 2.28 2.13 2wesA1 PRO 467 HB3 0.02 0.16 -0.33 -0.04 2.02 1.84 2wesA1 PRO 467 HG2 0.01 -0.14 -0.05 -0.04 2.03 1.82 2wesA1 PRO 467 HG3 -0.01 0.02 -0.25 -0.04 2.03 1.76 2wesA1 PRO 467 HD2 0.01 0.02 0.09 -0.04 3.68 3.75 2wesA1 PRO 467 HD3 -0.03 0.13 0.10 -0.04 3.65 3.82 2wesA1 GLU 468 H -0.00 0.47 0.25 -0.55 8.60 8.77 2wesA1 GLU 468 HA -0.01 0.04 0.43 -0.75 4.29 3.99 2wesA1 GLU 468 HB2 -0.00 0.19 0.29 -0.04 2.09 2.54 2wesA1 GLU 468 HB3 -0.01 -0.07 0.10 -0.04 1.99 1.97 2wesA1 GLU 468 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.32 2wesA1 GLU 468 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 2wesA1 ARG 469 H -0.01 0.20 -0.11 -0.55 8.46 7.99 2wesA1 ARG 469 HA -0.04 0.20 0.76 -0.75 4.34 4.51 2wesA1 ARG 469 HB2 -0.02 -0.08 -0.02 -0.04 1.90 1.74 2wesA1 ARG 469 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 2wesA1 ARG 469 HG2 -0.04 0.01 0.06 -0.04 1.67 1.66 2wesA1 ARG 469 HG3 -0.03 0.09 -0.24 -0.04 1.67 1.46 2wesA1 ARG 469 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2wesA1 ARG 469 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2wesA1 PRO 470 HA -0.05 0.04 0.42 -0.51 4.44 4.34 2wesA1 PRO 470 HB2 -0.09 -0.03 -0.19 -0.04 2.28 1.93 2wesA1 PRO 470 HB3 -0.09 -0.02 -0.15 -0.04 2.02 1.73 2wesA1 PRO 470 HG2 -0.07 0.01 0.05 -0.04 2.03 1.98 2wesA1 PRO 470 HG3 -0.09 0.34 0.03 -0.04 2.03 2.27 2wesA1 PRO 470 HD2 -0.05 0.03 0.15 -0.04 3.68 3.77 2wesA1 PRO 470 HD3 -0.06 0.20 0.19 -0.04 3.65 3.94 2wesA1 ARG 471 H -0.11 0.08 0.14 -0.55 8.46 8.01 2wesA1 ARG 471 HA -0.06 0.24 0.51 -0.75 4.34 4.28 2wesA1 ARG 471 HB2 -0.10 0.01 0.19 -0.04 1.90 1.96 2wesA1 ARG 471 HB3 -0.28 -0.11 0.09 -0.04 1.80 1.46 2wesA1 ARG 471 HG2 -0.05 -0.12 -0.00 -0.04 1.67 1.46 2wesA1 ARG 471 HG3 -0.03 0.13 0.10 -0.04 1.67 1.83 2wesA1 ARG 471 HD2 0.22 -0.05 0.02 -0.04 3.22 3.37 2wesA1 ARG 471 HD3 0.12 0.01 0.01 -0.04 3.22 3.32 2wesA1 PRO 472 HA -0.03 0.11 0.15 -0.51 4.44 4.16 2wesA1 PRO 472 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 2wesA1 PRO 472 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 2wesA1 PRO 472 HG2 -0.03 0.01 0.09 -0.04 2.03 2.07 2wesA1 PRO 472 HG3 -0.02 0.14 0.10 -0.04 2.03 2.20 2wesA1 PRO 472 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 2wesA1 PRO 472 HD3 -0.04 0.32 0.28 -0.04 3.65 4.17 2wesA1 ALA 473 H -0.07 0.10 -0.27 -0.55 8.40 7.62 2wesA1 ALA 473 HA 0.02 0.05 0.29 -0.75 4.34 3.96 2wesA1 ALA 473 HB3 -0.05 0.00 0.01 -0.04 1.41 1.33 2wesA1 LEU 474 H -0.28 0.55 -0.34 -0.55 8.37 7.75 2wesA1 LEU 474 HA -0.36 0.01 0.32 -0.75 4.35 3.57 2wesA1 LEU 474 HB2 -0.29 0.15 0.04 -0.04 1.64 1.50 2wesA1 LEU 474 HB3 -0.36 -0.01 -0.02 -0.04 1.64 1.21 2wesA1 LEU 474 HG -0.79 -0.03 0.01 -0.04 1.64 0.78 2wesA1 LEU 474 HD13 -0.66 -0.05 -0.11 -0.04 0.93 0.07 2wesA1 LEU 474 HD23 -2.08 -0.02 -0.10 -0.04 0.89 -1.35 2wesA1 LEU 475 H -0.07 0.31 -0.16 -0.55 8.37 7.91 2wesA1 LEU 475 HA -0.03 0.07 0.42 -0.75 4.35 4.04 2wesA1 LEU 475 HB2 -0.13 0.08 0.05 -0.04 1.64 1.61 2wesA1 LEU 475 HB3 -0.13 -0.04 0.07 -0.04 1.64 1.50 2wesA1 LEU 475 HG -0.06 0.02 0.00 -0.04 1.64 1.56 2wesA1 LEU 475 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2wesA1 LEU 475 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 2wesA1 HIS 476 H 0.12 0.32 -0.49 -0.55 8.41 7.82 2wesA1 HIS 476 HA 0.00 0.08 0.64 -0.75 4.63 4.59 2wesA1 HIS 476 HB2 -0.01 0.16 0.07 -0.04 3.26 3.44 2wesA1 HIS 476 HB3 0.01 -0.09 0.17 -0.04 3.20 3.24 2wesA1 HIS 476 HD2 -0.04 0.19 -0.06 -0.04 6.97 7.01 2wesA1 HIS 476 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 2wesA1 MET 477 H 0.08 0.56 -0.37 -0.55 8.47 8.20 2wesA1 MET 477 HA 0.12 0.12 0.99 -0.75 4.52 4.99 2wesA1 MET 477 HB2 0.22 0.09 0.02 -0.04 2.15 2.45 2wesA1 MET 477 HB3 0.27 -0.08 0.03 -0.04 2.03 2.21 2wesA1 MET 477 HG2 0.14 -0.04 -0.08 -0.04 2.63 2.61 2wesA1 MET 477 HG3 0.09 0.11 -0.29 -0.04 2.56 2.42 2wesA1 MET 477 HE3 0.40 0.03 0.02 -0.04 2.10 2.51 2wesA1 ASP 478 H 0.11 0.08 0.15 -0.55 8.40 8.19 2wesA1 ASP 478 HA 0.04 0.17 0.58 -0.75 4.63 4.67 2wesA1 ASP 478 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 2wesA1 ASP 478 HB3 0.03 -0.03 0.21 -0.04 2.70 2.87 2wesA1 PRO 479 HA -0.17 0.09 0.43 -0.51 4.44 4.28 2wesA1 PRO 479 HB2 0.01 -0.01 0.05 -0.04 2.28 2.28 2wesA1 PRO 479 HB3 0.12 0.12 0.08 -0.04 2.02 2.29 2wesA1 PRO 479 HG2 -0.00 -0.03 0.05 -0.04 2.03 2.01 2wesA1 PRO 479 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 2wesA1 PRO 479 HD2 0.01 -0.01 0.26 -0.04 3.68 3.90 2wesA1 PRO 479 HD3 0.05 0.42 0.34 -0.04 3.65 4.43 2wesA1 ALA 480 H -0.06 0.10 -0.35 -0.55 8.40 7.54 2wesA1 ALA 480 HA -0.07 0.07 0.17 -0.75 4.34 3.75 2wesA1 ALA 480 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2wesA1 PRO 481 HA -0.13 0.08 0.51 -0.51 4.44 4.39 2wesA1 PRO 481 HB2 -0.24 0.03 -0.01 -0.04 2.28 2.02 2wesA1 PRO 481 HB3 -0.11 0.02 0.07 -0.04 2.02 1.95 2wesA1 PRO 481 HG2 -0.07 0.08 0.04 -0.04 2.03 2.04 2wesA1 PRO 481 HG3 -0.07 0.04 0.03 -0.04 2.03 1.99 2wesA1 PRO 481 HD2 -0.17 0.36 -0.13 -0.04 3.68 3.69 2wesA1 PRO 481 HD3 -0.08 0.03 0.04 -0.04 3.65 3.60 2wesA1 ALA 482 H -0.63 0.27 -0.21 -0.55 8.40 7.28 2wesA1 ALA 482 HA -0.62 0.00 0.48 -0.75 4.34 3.45 2wesA1 ALA 482 HB3 -1.35 0.05 0.05 -0.04 1.41 0.12 2wesA1 LEU 483 H -0.18 0.57 -0.05 -0.55 8.37 8.17 2wesA1 LEU 483 HA 0.21 0.07 0.40 -0.75 4.35 4.28 2wesA1 LEU 483 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 2wesA1 LEU 483 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2wesA1 LEU 483 HG 0.01 0.05 0.04 -0.04 1.64 1.69 2wesA1 LEU 483 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 2wesA1 LEU 483 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 2wesA1 ALA 484 H -0.09 0.48 -0.24 -0.55 8.40 8.00 2wesA1 ALA 484 HA -0.01 0.03 0.51 -0.75 4.34 4.11 2wesA1 ALA 484 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 2wesA1 GLU 485 H -0.16 0.51 -0.09 -0.55 8.60 8.31 2wesA1 GLU 485 HA -0.08 -0.01 0.54 -0.75 4.29 3.98 2wesA1 GLU 485 HB2 -0.21 0.06 0.16 -0.04 2.09 2.06 2wesA1 GLU 485 HB3 -0.38 0.11 0.14 -0.04 1.99 1.81 2wesA1 GLU 485 HG2 -0.17 -0.07 -0.06 -0.04 2.34 2.00 2wesA1 GLU 485 HG3 -0.17 0.00 -0.06 -0.04 2.34 2.07 2wesA1 PHE 486 H -0.07 0.65 -0.08 -0.55 8.34 8.29 2wesA1 PHE 486 HA 0.01 0.06 0.40 -0.75 4.62 4.33 2wesA1 PHE 486 HB2 -0.00 0.10 0.14 -0.04 3.15 3.35 2wesA1 PHE 486 HB3 0.03 0.01 0.00 -0.04 3.06 3.06 2wesA1 PHE 486 HD2 0.03 0.09 -0.11 -0.04 7.28 7.25 2wesA1 PHE 486 HE2 0.18 -0.05 -0.30 -0.04 7.38 7.17 2wesA1 PHE 486 HZ 0.41 0.02 -0.12 -0.04 7.32 7.59 2wesA1 GLU 487 H 0.10 0.39 -0.32 -0.55 8.60 8.22 2wesA1 GLU 487 HA 0.07 0.03 0.48 -0.75 4.29 4.11 2wesA1 GLU 487 HB2 0.03 0.12 0.22 -0.04 2.09 2.42 2wesA1 GLU 487 HB3 0.02 -0.07 0.01 -0.04 1.99 1.91 2wesA1 GLU 487 HG2 0.06 0.14 0.06 -0.04 2.34 2.56 2wesA1 GLU 487 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 2wesA1 ARG 488 H 0.01 0.65 0.01 -0.55 8.46 8.58 2wesA1 ARG 488 HA 0.02 -0.02 0.56 -0.75 4.34 4.14 2wesA1 ARG 488 HB2 -0.01 0.12 0.28 -0.04 1.90 2.24 2wesA1 ARG 488 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 2wesA1 ARG 488 HG2 0.01 -0.04 0.09 -0.04 1.67 1.68 2wesA1 ARG 488 HG3 -0.01 0.05 0.06 -0.04 1.67 1.73 2wesA1 ARG 488 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2wesA1 ARG 488 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2wesA1 LEU 489 H 0.04 0.61 -0.17 -0.55 8.37 8.30 2wesA1 LEU 489 HA 0.05 -0.07 0.35 -0.75 4.35 3.93 2wesA1 LEU 489 HB2 0.10 0.22 0.18 -0.04 1.64 2.09 2wesA1 LEU 489 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.56 2wesA1 LEU 489 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 2wesA1 LEU 489 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 2wesA1 LEU 489 HD23 0.07 -0.05 -0.03 -0.04 0.89 0.84 2wesA1 ARG 490 H 0.07 0.51 -0.10 -0.55 8.46 8.39 2wesA1 ARG 490 HA 0.03 0.04 0.46 -0.75 4.34 4.12 2wesA1 ARG 490 HB2 0.05 0.09 0.13 -0.04 1.90 2.13 2wesA1 ARG 490 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 2wesA1 ARG 490 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.49 2wesA1 ARG 490 HG3 0.02 -0.04 0.08 -0.04 1.67 1.70 2wesA1 ARG 490 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2wesA1 ARG 490 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 2wesA1 ARG 491 H 0.03 0.61 -0.12 -0.55 8.46 8.42 2wesA1 ARG 491 HA 0.01 0.00 0.50 -0.75 4.34 4.11 2wesA1 ARG 491 HB2 0.02 0.14 0.16 -0.04 1.90 2.18 2wesA1 ARG 491 HB3 0.02 0.06 0.18 -0.04 1.80 2.02 2wesA1 ARG 491 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.50 2wesA1 ARG 491 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2wesA1 ARG 491 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2wesA1 ARG 491 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2wesA1 GLU 492 H 0.02 0.83 0.08 -0.55 8.60 8.99 2wesA1 GLU 492 HA 0.01 -0.00 0.46 -0.75 4.29 4.00 2wesA1 GLU 492 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 2wesA1 GLU 492 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 2wesA1 GLU 492 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2wesA1 GLU 492 HG3 0.03 -0.01 0.08 -0.04 2.34 2.39 2wesA1 GLY 493 H 0.01 0.53 -0.32 -0.55 8.43 8.11 2wesA1 GLY 493 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 2wesA1 GLY 493 HA3 -0.01 0.13 0.32 -0.51 4.01 3.94 2wesA1 ASP 494 H -0.00 0.57 -0.03 -0.55 8.40 8.39 2wesA1 ASP 494 HA -0.01 -0.01 0.39 -0.75 4.63 4.25 2wesA1 ASP 494 HB2 0.00 0.17 0.21 -0.04 2.71 3.05 2wesA1 ASP 494 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 2wesA1 GLU 495 H -0.01 0.47 -0.26 -0.55 8.60 8.26 2wesA1 GLU 495 HA -0.01 0.01 0.38 -0.75 4.29 3.91 2wesA1 GLU 495 HB2 -0.00 0.13 0.13 -0.04 2.09 2.30 2wesA1 GLU 495 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.90 2wesA1 GLU 495 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 2wesA1 GLU 495 HG3 0.00 0.31 0.07 -0.04 2.34 2.68 2wesA1 LEU 496 H -0.04 0.54 -0.10 -0.55 8.37 8.23 2wesA1 LEU 496 HA -0.05 0.01 0.47 -0.75 4.35 4.02 2wesA1 LEU 496 HB2 -0.13 0.10 0.16 -0.04 1.64 1.73 2wesA1 LEU 496 HB3 -0.21 -0.06 -0.02 -0.04 1.64 1.31 2wesA1 LEU 496 HG -0.03 0.15 0.06 -0.04 1.64 1.78 2wesA1 LEU 496 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.62 2wesA1 LEU 496 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 2wesA1 ILE 497 H -0.06 0.52 -0.11 -0.55 8.25 8.05 2wesA1 ILE 497 HA -0.08 0.08 0.41 -0.75 4.18 3.82 2wesA1 ILE 497 HB -0.04 0.01 0.06 -0.04 1.89 1.87 2wesA1 ILE 497 HG12 -0.03 0.14 0.07 -0.04 1.49 1.63 2wesA1 ILE 497 HG13 -0.02 0.04 -0.22 -0.04 1.21 0.96 2wesA1 ILE 497 HG23 -0.08 0.03 -0.13 -0.04 0.93 0.71 2wesA1 ILE 497 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.74 2wesA1 ALA 498 H -0.03 0.25 -0.39 -0.55 8.40 7.68 2wesA1 ALA 498 HA -0.01 0.07 0.65 -0.75 4.34 4.30 2wesA1 ALA 498 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2wesA1 ALA 499 H -0.03 0.29 -0.15 -0.55 8.40 7.96 2wesA1 ALA 499 HA -0.01 0.06 0.62 -0.75 4.34 4.26 2wesA1 ALA 499 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.40 2wesA1 LEU 500 H -0.05 0.43 -0.04 -0.55 8.37 8.16 2wesA1 LEU 500 HA -0.04 -0.02 0.51 -0.75 4.35 4.05 2wesA1 LEU 500 HB2 -0.11 0.04 0.08 -0.04 1.64 1.61 2wesA1 LEU 500 HB3 -0.11 0.14 0.01 -0.04 1.64 1.63 2wesA1 LEU 500 HG -0.08 -0.07 -0.05 -0.04 1.64 1.40 2wesA1 LEU 500 HD13 -0.27 0.00 -0.11 -0.04 0.93 0.51 2wesA1 LEU 500 HD23 -0.09 -0.01 -0.35 -0.04 0.89 0.41 2wesA1 PRO 501 HA 0.02 0.09 0.59 -0.51 4.44 4.63 2wesA1 PRO 501 HB2 0.09 -0.03 0.06 -0.04 2.28 2.36 2wesA1 PRO 501 HB3 0.06 -0.02 0.12 -0.04 2.02 2.14 2wesA1 PRO 501 HG2 0.04 0.08 0.05 -0.04 2.03 2.16 2wesA1 PRO 501 HG3 0.13 -0.08 0.02 -0.04 2.03 2.06 2wesA1 PRO 501 HD2 -0.05 0.20 0.25 -0.04 3.68 4.04 2wesA1 PRO 501 HD3 0.01 0.00 0.30 -0.04 3.65 3.92 2wesA1 SER 502 H 0.05 0.01 0.18 -0.55 8.46 8.16 2wesA1 SER 502 HA 0.02 0.39 0.66 -0.75 4.49 4.80 2wesA1 SER 502 HB2 0.05 0.23 0.27 -0.04 3.95 4.46 2wesA1 SER 502 HB3 0.05 0.06 0.20 -0.04 3.93 4.19 2wesA1 CYS 503 H 0.06 0.80 0.24 -0.55 8.50 9.05 2wesA1 CYS 503 HA 0.11 -0.01 0.38 -0.75 4.58 4.30 2wesA1 CYS 503 HB2 0.06 0.15 -0.21 -0.04 2.97 2.93 2wesA1 CYS 503 HB3 0.09 0.19 0.04 -0.04 2.97 3.26 2wesA1 TYR 504 H 0.21 0.24 -0.03 -0.55 8.29 8.16 2wesA1 TYR 504 HA 0.16 0.10 0.38 -0.75 4.56 4.44 2wesA1 TYR 504 HB2 0.00 0.18 0.10 -0.04 3.06 3.31 2wesA1 TYR 504 HB3 0.02 -0.07 -0.02 -0.04 2.98 2.88 2wesA1 TYR 504 HD2 -0.07 0.05 -0.11 -0.04 7.15 6.98 2wesA1 TYR 504 HE2 -0.47 0.07 0.00 -0.04 6.85 6.41 2wesA1 GLU 505 H 0.18 0.07 -0.32 -0.55 8.60 7.98 2wesA1 GLU 505 HA 0.10 0.03 0.28 -0.75 4.29 3.95 2wesA1 GLU 505 HB2 0.10 0.02 0.14 -0.04 2.09 2.31 2wesA1 GLU 505 HB3 0.08 0.06 -0.06 -0.04 1.99 2.03 2wesA1 GLU 505 HG2 0.08 0.04 0.05 -0.04 2.34 2.46 2wesA1 GLU 505 HG3 0.13 -0.03 0.06 -0.04 2.34 2.45 2wesA1 TYR 506 H 0.18 0.51 -0.23 -0.55 8.29 8.20 2wesA1 TYR 506 HA -0.01 0.04 0.38 -0.75 4.56 4.21 2wesA1 TYR 506 HB2 -0.02 0.06 0.01 -0.04 3.06 3.08 2wesA1 TYR 506 HB3 0.04 0.06 0.05 -0.04 2.98 3.08 2wesA1 TYR 506 HD2 0.11 -0.02 -0.27 -0.04 7.15 6.92 2wesA1 TYR 506 HE2 0.06 -0.01 -0.13 -0.04 6.85 6.73 2wesA1 LEU 507 H 0.10 0.41 -0.22 -0.55 8.37 8.11 2wesA1 LEU 507 HA -0.14 0.01 0.34 -0.75 4.35 3.81 2wesA1 LEU 507 HB2 0.06 0.07 0.13 -0.04 1.64 1.85 2wesA1 LEU 507 HB3 -0.21 -0.04 -0.03 -0.04 1.64 1.32 2wesA1 LEU 507 HG 0.27 0.04 -0.01 -0.04 1.64 1.90 2wesA1 LEU 507 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 2wesA1 LEU 507 HD23 -0.26 -0.02 -0.16 -0.04 0.89 0.41 2wesA1 ALA 508 H -0.25 0.76 -0.04 -0.55 8.40 8.32 2wesA1 ALA 508 HA -0.08 -0.02 0.45 -0.75 4.34 3.93 2wesA1 ALA 508 HB3 -0.20 0.01 0.08 -0.04 1.41 1.26 2wesA1 SER 509 H -0.20 0.38 -0.41 -0.55 8.46 7.69 2wesA1 SER 509 HA -0.12 0.02 0.32 -0.75 4.49 3.95 2wesA1 SER 509 HB2 -0.12 -0.08 0.13 -0.04 3.95 3.84 2wesA1 SER 509 HB3 -0.12 0.06 0.13 -0.04 3.93 3.95 2wesA1 ILE 510 H -0.30 0.32 -0.49 -0.55 8.25 7.23 2wesA1 ILE 510 HA -0.19 0.19 0.99 -0.75 4.18 4.42 2wesA1 ILE 510 HB -0.21 -0.06 0.16 -0.04 1.89 1.74 2wesA1 ILE 510 HG12 -0.39 0.16 0.05 -0.04 1.49 1.27 2wesA1 ILE 510 HG13 -0.31 0.07 -0.17 -0.04 1.21 0.75 2wesA1 ILE 510 HG23 -0.41 -0.01 -0.12 -0.04 0.93 0.35 2wesA1 ILE 510 HD13 -0.14 -0.05 -0.10 -0.04 0.88 0.54 2wesA1 GLN 511 H -0.24 0.26 -0.14 -0.55 8.47 7.81 2wesA1 GLN 511 HA -0.28 0.04 0.27 -0.75 4.36 3.64 2wesA1 GLN 511 HB2 -0.13 0.08 0.12 -0.04 2.15 2.18 2wesA1 GLN 511 HB3 -0.17 -0.07 0.08 -0.04 2.02 1.82 2wesA1 GLN 511 HG2 -0.41 0.26 0.16 -0.04 2.40 2.37 2wesA1 GLN 511 HG3 -0.26 -0.08 0.04 -0.04 2.39 2.05 2wesA1 GLN 511 HE21 -0.90 -0.10 -0.05 -0.04 6.97 5.88 2wesA1 GLN 511 HE22 -0.74 0.42 -0.07 -0.04 7.69 7.26