============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 4 0.840 -4.002 29.331 81.067 -99.200 -91.000 TYR 6 0.840 -14.110 32.824 81.362 -99.200 -91.000 HIS 35 0.900 -13.881 13.764 89.522 -99.200 -91.000 TRP 53 1.040 -39.876 9.881 79.919 -99.200 -91.000 TRP6 53 1.020 -40.812 10.788 77.949 -99.200 -91.000 HIS 58 0.900 -40.587 2.216 71.747 -99.200 -91.000 PHE 61 1.000 -46.765 5.627 73.554 -99.200 -91.000 HIS 63 0.900 -47.469 -2.126 79.781 -99.200 -91.000 HIS 65 0.900 -48.519 -5.029 69.304 -99.200 -91.000 TYR 68 0.840 -53.857 2.561 69.305 -99.200 -91.000 PHE 70 1.000 -50.558 -3.428 65.382 -99.200 -91.000 PHE 77 1.000 -36.176 -3.278 79.813 -99.200 -91.000 TRP 79 1.040 -30.925 -1.751 83.367 -99.200 -91.000 TRP6 79 1.020 -32.475 -0.262 84.361 -99.200 -91.000 TYR 89 0.840 -27.412 9.320 71.874 -99.200 -91.000 TYR 97 0.840 -19.424 18.066 75.625 -99.200 -91.000 HIS 105 0.900 -7.817 26.407 68.211 -99.200 -91.000 HIS 112 0.900 -11.120 19.169 94.228 -99.200 -91.000 PHE 115 1.000 -11.446 30.243 93.647 -99.200 -91.000 TYR 130 0.840 -2.495 25.916 86.071 -99.200 -91.000 HIS 134 0.900 -12.193 39.127 83.239 -99.200 -91.000 HIS 147 0.900 -23.572 13.533 106.724 -99.200 -91.000 PHE 163 1.000 -32.409 5.161 86.793 -99.200 -91.000 PHE 164 1.000 -28.934 8.018 84.436 -99.200 -91.000 TYR 180 0.840 -35.447 17.645 87.676 -99.200 -91.000 HIS 202 0.900 -44.244 17.947 103.106 -99.200 -91.000 PHE 209 1.000 -42.136 21.391 88.561 -99.200 -91.000 PHE 231 1.000 -48.679 14.095 104.896 -99.200 -91.000 TRP 270 1.040 -30.292 7.420 100.197 -99.200 -91.000 TRP6 270 1.020 -31.956 7.633 101.858 -99.200 -91.000 HIS 295 0.900 -27.109 25.957 96.639 -99.200 -91.000 PHE 301 1.000 -25.187 42.542 85.190 -99.200 -91.000 TYR 310 0.840 -16.377 37.033 86.463 -99.200 -91.000 HIS 334 0.900 -21.644 36.726 73.396 -99.200 -91.000 PHE 337 1.000 -13.422 36.648 78.361 -99.200 -91.000 TYR 339 0.840 -14.041 44.151 76.289 -99.200 -91.000 TYR 347 0.840 -30.615 32.866 86.110 -99.200 -91.000 PHE 355 1.000 -38.020 14.747 79.279 -99.200 -91.000 HIS 357 0.900 -43.211 7.577 81.815 -99.200 -91.000 HIS 372 0.900 -45.497 37.676 96.700 -99.200 -91.000 TYR 374 0.840 -48.488 39.868 87.903 -99.200 -91.000 TYR 382 0.840 -59.070 32.139 81.070 -99.200 -91.000 PHE 386 1.000 -57.185 17.191 76.484 -99.200 -91.000 TYR 390 0.840 -51.974 6.429 72.468 -99.200 -91.000 HIS 391 0.900 -54.052 7.141 76.772 -99.200 -91.000 HIS 417 0.900 -47.623 26.708 85.530 -99.200 -91.000 PHE 430 1.000 -48.724 26.707 73.292 -99.200 -91.000 PHE 443 1.000 -50.930 31.452 74.833 -99.200 -91.000 HIS 450 0.900 -59.943 18.921 65.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aaqA1 VAL 18 HA -0.18 0.23 0.24 -0.75 4.13 3.66 2aaqA1 VAL 18 HB -0.04 0.02 -0.00 -0.04 2.12 2.05 2aaqA1 VAL 18 HG13 -0.05 -0.03 -0.02 -0.04 0.97 0.83 2aaqA1 VAL 18 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.88 2aaqA1 ALA 19 H -0.26 0.18 0.23 -0.55 8.40 7.99 2aaqA1 ALA 19 HA -0.10 0.05 0.54 -0.75 4.34 4.07 2aaqA1 ALA 19 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 2aaqA1 SER 20 H -0.23 0.18 0.24 -0.55 8.46 8.10 2aaqA1 SER 20 HA 0.08 0.27 1.06 -0.75 4.49 5.14 2aaqA1 SER 20 HB2 0.02 0.04 -0.01 -0.04 3.95 3.96 2aaqA1 SER 20 HB3 -0.01 0.04 -0.11 -0.04 3.93 3.81 2aaqA1 TYR 21 H 0.27 0.68 0.37 -0.55 8.29 9.06 2aaqA1 TYR 21 HA 0.07 0.16 0.95 -0.75 4.56 4.99 2aaqA1 TYR 21 HB2 0.09 -0.03 -0.14 -0.04 3.06 2.95 2aaqA1 TYR 21 HB3 0.07 0.27 0.23 -0.04 2.98 3.51 2aaqA1 TYR 21 HD2 0.09 0.09 -0.15 -0.04 7.15 7.14 2aaqA1 TYR 21 HE2 0.25 -0.01 -0.11 -0.04 6.85 6.94 2aaqA1 ASP 22 H 0.23 0.32 0.29 -0.55 8.40 8.68 2aaqA1 ASP 22 HA 0.25 0.11 0.65 -0.75 4.63 4.88 2aaqA1 ASP 22 HB2 0.08 -0.17 0.16 -0.04 2.71 2.74 2aaqA1 ASP 22 HB3 0.25 0.05 0.05 -0.04 2.70 3.01 2aaqA1 TYR 23 H 0.27 0.32 -0.03 -0.55 8.29 8.29 2aaqA1 TYR 23 HA 0.30 0.35 0.84 -0.75 4.56 5.30 2aaqA1 TYR 23 HB2 0.03 -0.00 -0.28 -0.04 3.06 2.76 2aaqA1 TYR 23 HB3 -0.03 -0.12 -0.05 -0.04 2.98 2.74 2aaqA1 TYR 23 HD2 0.17 0.12 -0.09 -0.04 7.15 7.31 2aaqA1 TYR 23 HE2 0.08 -0.02 -0.36 -0.04 6.85 6.52 2aaqA1 LEU 24 H 0.15 0.62 0.22 -0.55 8.37 8.81 2aaqA1 LEU 24 HA -0.19 0.24 0.92 -0.75 4.35 4.57 2aaqA1 LEU 24 HB2 0.05 0.06 -0.17 -0.04 1.64 1.53 2aaqA1 LEU 24 HB3 0.06 0.04 0.06 -0.04 1.64 1.76 2aaqA1 LEU 24 HG -0.11 -0.10 -0.33 -0.04 1.64 1.06 2aaqA1 LEU 24 HD13 -0.24 0.05 -0.06 -0.04 0.93 0.64 2aaqA1 LEU 24 HD23 0.04 -0.01 -0.27 -0.04 0.89 0.62 2aaqA1 VAL 25 H -0.26 0.53 0.16 -0.55 8.24 8.12 2aaqA1 VAL 25 HA -0.24 0.16 1.02 -0.75 4.13 4.32 2aaqA1 VAL 25 HB -0.21 -0.08 0.01 -0.04 2.12 1.80 2aaqA1 VAL 25 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.60 2aaqA1 VAL 25 HG23 -0.52 0.01 -0.23 -0.04 0.95 0.17 2aaqA1 ILE 26 H -0.09 0.86 0.35 -0.55 8.25 8.82 2aaqA1 ILE 26 HA -0.14 0.16 0.94 -0.75 4.18 4.39 2aaqA1 ILE 26 HB -0.06 -0.14 0.35 -0.04 1.89 2.00 2aaqA1 ILE 26 HG12 -0.23 0.03 -0.18 -0.04 1.49 1.07 2aaqA1 ILE 26 HG13 -0.14 0.12 -0.14 -0.04 1.21 1.01 2aaqA1 ILE 26 HG23 -0.15 -0.01 -0.10 -0.04 0.93 0.63 2aaqA1 ILE 26 HD13 -0.43 0.00 -0.15 -0.04 0.88 0.26 2aaqA1 GLY 27 H -0.10 0.70 0.16 -0.55 8.43 8.65 2aaqA1 GLY 27 HA2 -0.05 -0.07 0.45 -0.51 4.01 3.83 2aaqA1 GLY 27 HA3 -0.04 0.21 0.65 -0.51 4.01 4.32 2aaqA1 GLY 28 H -0.03 0.12 0.07 -0.55 8.43 8.04 2aaqA1 GLY 28 HA2 -0.04 0.22 0.74 -0.51 4.01 4.43 2aaqA1 GLY 28 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 2aaqA1 GLY 29 H 0.01 0.24 -0.29 -0.55 8.43 7.83 2aaqA1 GLY 29 HA2 0.07 0.11 0.79 -0.51 4.01 4.47 2aaqA1 GLY 29 HA3 0.03 -0.04 0.21 -0.51 4.01 3.70 2aaqA1 SER 30 H 0.05 0.11 0.03 -0.55 8.46 8.09 2aaqA1 SER 30 HA 0.10 0.16 0.30 -0.75 4.49 4.30 2aaqA1 SER 30 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 2aaqA1 SER 30 HB3 0.04 -0.15 0.17 -0.04 3.93 3.94 2aaqA1 GLY 31 H 0.04 -0.03 -0.12 -0.55 8.43 7.77 2aaqA1 GLY 31 HA2 0.04 0.19 0.20 -0.51 4.01 3.92 2aaqA1 GLY 31 HA3 0.04 0.02 0.18 -0.51 4.01 3.74 2aaqA1 GLY 32 H 0.01 -0.05 -0.15 -0.55 8.43 7.70 2aaqA1 GLY 32 HA2 -0.02 0.07 0.29 -0.51 4.01 3.85 2aaqA1 GLY 32 HA3 -0.03 0.31 0.30 -0.51 4.01 4.07 2aaqA1 LEU 33 H -0.00 0.42 -0.14 -0.55 8.37 8.10 2aaqA1 LEU 33 HA -0.07 0.06 0.27 -0.75 4.35 3.86 2aaqA1 LEU 33 HB2 -0.00 0.03 -0.10 -0.04 1.64 1.52 2aaqA1 LEU 33 HB3 -0.14 0.05 -0.13 -0.04 1.64 1.37 2aaqA1 LEU 33 HG -0.00 -0.19 -0.35 -0.04 1.64 1.06 2aaqA1 LEU 33 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 2aaqA1 LEU 33 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.68 2aaqA1 ALA 34 H 0.01 0.33 -0.32 -0.55 8.40 7.88 2aaqA1 ALA 34 HA -0.01 0.02 0.31 -0.75 4.34 3.90 2aaqA1 ALA 34 HB3 0.02 0.01 0.14 -0.04 1.41 1.55 2aaqA1 SER 35 H 0.03 0.61 -0.10 -0.55 8.46 8.46 2aaqA1 SER 35 HA 0.06 0.03 0.03 -0.75 4.49 3.85 2aaqA1 SER 35 HB2 0.09 -0.18 0.12 -0.04 3.95 3.94 2aaqA1 SER 35 HB3 0.10 0.02 0.08 -0.04 3.93 4.10 2aaqA1 ALA 36 H 0.03 0.73 -0.12 -0.55 8.40 8.48 2aaqA1 ALA 36 HA 0.21 -0.01 0.33 -0.75 4.34 4.11 2aaqA1 ALA 36 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 2aaqA1 ARG 37 H -0.04 0.76 -0.07 -0.55 8.46 8.55 2aaqA1 ARG 37 HA -0.07 0.05 0.34 -0.75 4.34 3.90 2aaqA1 ARG 37 HB2 -0.09 0.01 0.08 -0.04 1.90 1.85 2aaqA1 ARG 37 HB3 -0.06 0.04 0.07 -0.04 1.80 1.82 2aaqA1 ARG 37 HG2 -0.07 -0.02 -0.13 -0.04 1.67 1.40 2aaqA1 ARG 37 HG3 -0.09 0.04 0.01 -0.04 1.67 1.59 2aaqA1 ARG 37 HD2 -0.12 0.05 -0.19 -0.04 3.22 2.92 2aaqA1 ARG 37 HD3 -0.14 -0.03 -0.11 -0.04 3.22 2.90 2aaqA1 ARG 38 H -0.03 0.53 -0.21 -0.55 8.46 8.19 2aaqA1 ARG 38 HA -0.08 0.02 0.36 -0.75 4.34 3.88 2aaqA1 ARG 38 HB2 -0.06 -0.05 0.05 -0.04 1.90 1.81 2aaqA1 ARG 38 HB3 -0.08 0.11 0.07 -0.04 1.80 1.86 2aaqA1 ARG 38 HG2 -0.26 -0.07 -0.04 -0.04 1.67 1.26 2aaqA1 ARG 38 HG3 -0.38 0.02 -0.21 -0.04 1.67 1.06 2aaqA1 ARG 38 HD2 -0.16 -0.01 -0.05 -0.04 3.22 2.96 2aaqA1 ARG 38 HD3 -0.12 0.03 0.07 -0.04 3.22 3.16 2aaqA1 ALA 39 H -0.06 0.44 -0.31 -0.55 8.40 7.92 2aaqA1 ALA 39 HA -0.27 0.03 0.40 -0.75 4.34 3.74 2aaqA1 ALA 39 HB3 -0.39 0.02 0.07 -0.04 1.41 1.08 2aaqA1 ALA 40 H -0.11 0.49 0.02 -0.55 8.40 8.26 2aaqA1 ALA 40 HA -0.11 0.46 0.31 -0.75 4.34 4.25 2aaqA1 ALA 40 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 2aaqA1 GLU 41 H -0.09 0.32 -0.57 -0.55 8.60 7.71 2aaqA1 GLU 41 HA -0.04 0.01 0.41 -0.75 4.29 3.92 2aaqA1 GLU 41 HB2 -0.06 0.04 0.09 -0.04 2.09 2.13 2aaqA1 GLU 41 HB3 -0.08 0.27 0.10 -0.04 1.99 2.25 2aaqA1 GLU 41 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 2aaqA1 GLU 41 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29 2aaqA1 LEU 42 H -0.13 0.43 -0.45 -0.55 8.37 7.68 2aaqA1 LEU 42 HA -0.03 0.04 0.65 -0.75 4.35 4.26 2aaqA1 LEU 42 HB2 -0.15 0.11 0.20 -0.04 1.64 1.77 2aaqA1 LEU 42 HB3 -0.09 -0.08 0.04 -0.04 1.64 1.47 2aaqA1 LEU 42 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 2aaqA1 LEU 42 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2aaqA1 LEU 42 HD23 -0.13 -0.04 -0.21 -0.04 0.89 0.48 2aaqA1 GLY 43 H -0.08 0.40 -0.47 -0.55 8.43 7.73 2aaqA1 GLY 43 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 2aaqA1 GLY 43 HA3 -0.03 0.12 0.87 -0.51 4.01 4.46 2aaqA1 ALA 44 H -0.27 0.19 -0.30 -0.55 8.40 7.47 2aaqA1 ALA 44 HA -0.17 -0.03 0.28 -0.75 4.34 3.66 2aaqA1 ALA 44 HB3 -0.98 -0.03 -0.18 -0.04 1.41 0.18 2aaqA1 ARG 45 H -0.01 0.04 0.17 -0.55 8.46 8.10 2aaqA1 ARG 45 HA 0.03 0.27 0.92 -0.75 4.34 4.81 2aaqA1 ARG 45 HB2 0.10 -0.18 0.34 -0.04 1.90 2.13 2aaqA1 ARG 45 HB3 0.14 0.06 0.20 -0.04 1.80 2.15 2aaqA1 ARG 45 HG2 0.03 0.01 0.06 -0.04 1.67 1.72 2aaqA1 ARG 45 HG3 0.04 -0.04 0.10 -0.04 1.67 1.73 2aaqA1 ARG 45 HD2 0.02 0.20 0.04 -0.04 3.22 3.44 2aaqA1 ARG 45 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 2aaqA1 ALA 46 H -0.01 0.30 0.05 -0.55 8.40 8.19 2aaqA1 ALA 46 HA 0.04 0.30 0.80 -0.75 4.34 4.73 2aaqA1 ALA 46 HB3 -0.00 -0.03 -0.01 -0.04 1.41 1.33 2aaqA1 ALA 47 H -0.21 0.37 0.21 -0.55 8.40 8.22 2aaqA1 ALA 47 HA -0.26 0.24 0.81 -0.75 4.34 4.37 2aaqA1 ALA 47 HB3 -1.02 0.01 0.01 -0.04 1.41 0.36 2aaqA1 VAL 48 H -0.18 0.35 0.14 -0.55 8.24 8.01 2aaqA1 VAL 48 HA -0.20 0.14 0.87 -0.75 4.13 4.19 2aaqA1 VAL 48 HB -0.13 -0.03 -0.08 -0.04 2.12 1.84 2aaqA1 VAL 48 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.75 2aaqA1 VAL 48 HG23 -0.10 -0.04 -0.37 -0.04 0.95 0.40 2aaqA1 VAL 49 H -0.16 0.57 0.29 -0.55 8.24 8.39 2aaqA1 VAL 49 HA -0.16 0.36 1.04 -0.75 4.13 4.62 2aaqA1 VAL 49 HB -0.17 -0.16 0.17 -0.04 2.12 1.92 2aaqA1 VAL 49 HG13 -0.13 -0.02 -0.34 -0.04 0.97 0.44 2aaqA1 VAL 49 HG23 -0.29 0.02 -0.19 -0.04 0.95 0.46 2aaqA1 GLU 50 H -0.06 0.85 0.26 -0.55 8.60 9.10 2aaqA1 GLU 50 HA -0.02 -0.08 0.92 -0.75 4.29 4.36 2aaqA1 GLU 50 HB2 -0.02 -0.10 -0.11 -0.04 2.09 1.82 2aaqA1 GLU 50 HB3 -0.01 0.16 -0.01 -0.04 1.99 2.08 2aaqA1 GLU 50 HG2 0.03 0.02 -0.43 -0.04 2.34 1.92 2aaqA1 GLU 50 HG3 0.06 0.21 -0.42 -0.04 2.34 2.14 2aaqA1 SER 51 H 0.08 0.02 0.09 -0.55 8.46 8.10 2aaqA1 SER 51 HA 0.10 0.01 0.64 -0.75 4.49 4.49 2aaqA1 SER 51 HB2 0.35 0.02 -0.02 -0.04 3.95 4.26 2aaqA1 SER 51 HB3 0.16 0.07 -0.31 -0.04 3.93 3.82 2aaqA1 HIS 52 H 0.21 -0.09 -0.13 -0.55 8.41 7.85 2aaqA1 HIS 52 HA 0.02 0.29 0.79 -0.75 4.63 4.96 2aaqA1 HIS 52 HB2 0.02 -0.04 0.10 -0.04 3.26 3.30 2aaqA1 HIS 52 HB3 0.02 -0.03 0.17 -0.04 3.20 3.32 2aaqA1 HIS 52 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 2aaqA1 HIS 52 HE1 0.07 0.01 -0.08 -0.04 7.75 7.70 2aaqA1 LYS 53 H 0.16 0.10 0.09 -0.55 8.42 8.22 2aaqA1 LYS 53 HA 0.05 0.18 0.62 -0.75 4.32 4.41 2aaqA1 LYS 53 HB2 0.05 -0.09 0.07 -0.04 1.87 1.87 2aaqA1 LYS 53 HB3 0.03 0.12 -0.04 -0.04 1.79 1.85 2aaqA1 LYS 53 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.41 2aaqA1 LYS 53 HG3 0.03 0.04 -0.00 -0.04 1.46 1.49 2aaqA1 LYS 53 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2aaqA1 LYS 53 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 2aaqA1 LYS 53 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2aaqA1 LYS 53 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2aaqA1 LEU 54 H 0.05 0.21 0.17 -0.55 8.37 8.25 2aaqA1 LEU 54 HA 0.05 0.05 0.55 -0.75 4.35 4.25 2aaqA1 LEU 54 HB2 0.08 0.02 0.16 -0.04 1.64 1.85 2aaqA1 LEU 54 HB3 0.08 0.02 0.02 -0.04 1.64 1.72 2aaqA1 LEU 54 HG 0.02 0.03 0.06 -0.04 1.64 1.71 2aaqA1 LEU 54 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2aaqA1 LEU 54 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2aaqA1 GLY 55 H 0.10 0.59 0.45 -0.55 8.43 9.03 2aaqA1 GLY 55 HA2 0.20 -0.04 0.33 -0.51 4.01 3.99 2aaqA1 GLY 55 HA3 -0.03 0.25 0.89 -0.51 4.01 4.61 2aaqA1 GLY 56 H 0.03 0.39 0.07 -0.55 8.43 8.37 2aaqA1 GLY 56 HA2 0.00 0.18 0.31 -0.51 4.01 3.99 2aaqA1 GLY 56 HA3 0.01 -0.17 0.36 -0.51 4.01 3.70 2aaqA1 THR 57 H 0.00 0.10 0.16 -0.55 8.28 8.00 2aaqA1 THR 57 HA 0.00 0.13 0.30 -0.75 4.39 4.07 2aaqA1 THR 57 HB 0.02 -0.15 0.11 -0.04 4.32 4.26 2aaqA1 THR 57 HG23 0.04 0.02 -0.23 -0.04 1.22 1.00 2aaqA1 CYS 58 H -0.01 -0.05 -0.12 -0.55 8.50 7.77 2aaqA1 CYS 58 HA -0.03 -0.10 0.38 -0.75 4.58 4.09 2aaqA1 CYS 58 HB2 -0.01 -0.14 0.17 -0.04 2.97 2.95 2aaqA1 CYS 58 HB3 -0.04 0.25 0.22 -0.04 2.97 3.35 2aaqA1 VAL 59 H -0.13 0.36 -0.03 -0.55 8.24 7.89 2aaqA1 VAL 59 HA -0.20 -0.01 0.45 -0.75 4.13 3.62 2aaqA1 VAL 59 HB -0.25 0.08 -0.01 -0.04 2.12 1.90 2aaqA1 VAL 59 HG13 -0.50 -0.01 0.07 -0.04 0.97 0.49 2aaqA1 VAL 59 HG23 -0.14 0.05 0.02 -0.04 0.95 0.85 2aaqA1 ASN 60 H -0.10 0.21 -0.10 -0.55 8.53 7.99 2aaqA1 ASN 60 HA -0.11 0.09 0.37 -0.75 4.76 4.35 2aaqA1 ASN 60 HB2 -0.03 -0.04 -0.02 -0.04 2.88 2.75 2aaqA1 ASN 60 HB3 -0.02 0.05 -0.00 -0.04 2.79 2.77 2aaqA1 ASN 60 HD21 -0.02 -0.09 -0.30 -0.04 7.03 6.58 2aaqA1 ASN 60 HD22 -0.01 0.03 -0.17 -0.04 7.74 7.54 2aaqA1 VAL 61 H -0.09 0.27 -0.12 -0.55 8.24 7.74 2aaqA1 VAL 61 HA -0.46 0.29 0.89 -0.75 4.13 4.09 2aaqA1 VAL 61 HB 0.29 -0.00 0.14 -0.04 2.12 2.51 2aaqA1 VAL 61 HG13 0.10 0.01 -0.20 -0.04 0.97 0.83 2aaqA1 VAL 61 HG23 0.06 -0.05 -0.04 -0.04 0.95 0.88 2aaqA1 GLY 62 H -0.24 0.26 -0.27 -0.55 8.43 7.63 2aaqA1 GLY 62 HA2 0.00 0.15 0.93 -0.51 4.01 4.58 2aaqA1 GLY 62 HA3 -0.04 -0.14 0.37 -0.51 4.01 3.69 2aaqA1 CYS 63 H -0.02 0.04 0.19 -0.55 8.50 8.15 2aaqA1 CYS 63 HA 0.01 0.02 0.42 -0.75 4.58 4.27 2aaqA1 CYS 63 HB2 -0.06 0.06 0.19 -0.04 2.97 3.12 2aaqA1 CYS 63 HB3 -0.03 0.06 0.09 -0.04 2.97 3.05 2aaqA1 VAL 64 H -0.10 0.17 0.05 -0.55 8.24 7.81 2aaqA1 VAL 64 HA -0.02 0.00 0.45 -0.75 4.13 3.81 2aaqA1 VAL 64 HB -0.16 0.15 0.18 -0.04 2.12 2.25 2aaqA1 VAL 64 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2aaqA1 VAL 64 HG23 -0.09 -0.01 0.06 -0.04 0.95 0.86 2aaqA1 PRO 65 HA 0.00 0.00 0.39 -0.51 4.44 4.32 2aaqA1 PRO 65 HB2 -0.66 0.05 -0.05 -0.04 2.28 1.57 2aaqA1 PRO 65 HB3 -0.21 0.07 0.09 -0.04 2.02 1.93 2aaqA1 PRO 65 HG2 -0.66 0.22 -0.19 -0.04 2.03 1.36 2aaqA1 PRO 65 HG3 -0.45 0.19 -0.20 -0.04 2.03 1.53 2aaqA1 PRO 65 HD2 -0.19 -0.13 -0.10 -0.04 3.68 3.22 2aaqA1 PRO 65 HD3 -0.20 0.18 0.15 -0.04 3.65 3.74 2aaqA1 LYS 66 H -0.06 0.41 -0.61 -0.55 8.42 7.61 2aaqA1 LYS 66 HA 0.52 0.05 0.47 -0.75 4.32 4.61 2aaqA1 LYS 66 HB2 0.35 0.05 -0.04 -0.04 1.87 2.19 2aaqA1 LYS 66 HB3 0.08 0.14 0.11 -0.04 1.79 2.08 2aaqA1 LYS 66 HG2 0.25 0.01 -0.03 -0.04 1.46 1.65 2aaqA1 LYS 66 HG3 0.20 -0.12 -0.07 -0.04 1.46 1.43 2aaqA1 LYS 66 HD2 -0.04 0.05 -0.78 -0.04 1.69 0.88 2aaqA1 LYS 66 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.58 2aaqA1 LYS 66 HE2 -0.02 0.13 0.01 -0.04 2.99 3.07 2aaqA1 LYS 66 HE3 -0.33 -0.04 -0.04 -0.04 2.99 2.54 2aaqA1 LYS 67 H -0.02 0.64 0.24 -0.55 8.42 8.72 2aaqA1 LYS 67 HA -0.17 -0.00 0.48 -0.75 4.32 3.87 2aaqA1 LYS 67 HB2 -0.22 -0.00 0.13 -0.04 1.87 1.74 2aaqA1 LYS 67 HB3 -0.03 0.05 0.19 -0.04 1.79 1.95 2aaqA1 LYS 67 HG2 -0.11 -0.02 -0.01 -0.04 1.46 1.28 2aaqA1 LYS 67 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.32 2aaqA1 LYS 67 HD2 -0.53 -0.01 0.10 -0.04 1.69 1.21 2aaqA1 LYS 67 HD3 -1.26 -0.03 0.02 -0.04 1.68 0.38 2aaqA1 LYS 67 HE2 0.21 0.01 -0.02 -0.04 2.99 3.16 2aaqA1 LYS 67 HE3 -0.34 -0.03 -0.02 -0.04 2.99 2.56 2aaqA1 VAL 68 H 0.07 0.71 -0.04 -0.55 8.24 8.43 2aaqA1 VAL 68 HA 0.05 0.00 0.37 -0.75 4.13 3.80 2aaqA1 VAL 68 HB 0.07 0.15 0.10 -0.04 2.12 2.40 2aaqA1 VAL 68 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 2aaqA1 VAL 68 HG23 0.13 0.04 -0.03 -0.04 0.95 1.05 2aaqA1 MET 69 H 0.13 0.47 -0.25 -0.55 8.47 8.27 2aaqA1 MET 69 HA -0.04 -0.01 0.35 -0.75 4.52 4.08 2aaqA1 MET 69 HB2 0.30 0.12 0.12 -0.04 2.15 2.65 2aaqA1 MET 69 HB3 0.15 -0.05 0.01 -0.04 2.03 2.10 2aaqA1 MET 69 HG2 0.22 0.47 0.18 -0.04 2.63 3.45 2aaqA1 MET 69 HG3 0.13 -0.04 -0.01 -0.04 2.56 2.60 2aaqA1 MET 69 HE3 -0.89 0.00 -0.05 -0.04 2.10 1.12 2aaqA1 TRP 70 H 0.26 0.34 -0.43 -0.55 7.97 7.58 2aaqA1 TRP 70 HA 0.08 0.07 0.51 -0.75 4.62 4.53 2aaqA1 TRP 70 HB2 -0.07 0.06 0.13 -0.04 3.23 3.31 2aaqA1 TRP 70 HB3 -0.16 0.06 0.22 -0.04 3.23 3.31 2aaqA1 TRP 70 HD1 -0.01 0.06 0.00 -0.04 7.22 7.23 2aaqA1 TRP 70 HE1 -0.81 0.38 -0.32 -0.04 10.20 9.41 2aaqA1 TRP 70 HE3 -0.11 0.07 -0.08 -0.04 7.59 7.43 2aaqA1 TRP 70 HZ2 -0.07 0.05 0.01 -0.04 7.44 7.38 2aaqA1 TRP 70 HZ3 0.07 -0.02 -0.04 -0.04 7.13 7.10 2aaqA1 TRP 70 HH2 0.07 -0.12 0.00 -0.04 7.19 7.11 2aaqA1 ASN 71 H 0.15 0.76 0.03 -0.55 8.53 8.91 2aaqA1 ASN 71 HA -0.26 -0.04 0.40 -0.75 4.76 4.11 2aaqA1 ASN 71 HB2 0.03 0.17 0.22 -0.04 2.88 3.26 2aaqA1 ASN 71 HB3 0.00 -0.06 0.01 -0.04 2.79 2.71 2aaqA1 ASN 71 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.91 2aaqA1 ASN 71 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.69 2aaqA1 THR 72 H -0.04 0.63 -0.10 -0.55 8.28 8.22 2aaqA1 THR 72 HA -0.03 -0.02 0.35 -0.75 4.39 3.95 2aaqA1 THR 72 HB -0.14 0.14 0.07 -0.04 4.32 4.35 2aaqA1 THR 72 HG23 -0.20 -0.01 -0.08 -0.04 1.22 0.88 2aaqA1 ALA 73 H -0.16 0.37 -0.43 -0.55 8.40 7.63 2aaqA1 ALA 73 HA -0.26 0.08 0.38 -0.75 4.34 3.79 2aaqA1 ALA 73 HB3 -0.17 0.05 0.11 -0.04 1.41 1.35 2aaqA1 VAL 74 H -0.48 0.54 -0.07 -0.55 8.24 7.68 2aaqA1 VAL 74 HA -0.58 0.03 0.42 -0.75 4.13 3.24 2aaqA1 VAL 74 HB -0.59 0.10 0.17 -0.04 2.12 1.76 2aaqA1 VAL 74 HG13 -0.77 -0.04 -0.08 -0.04 0.97 0.04 2aaqA1 VAL 74 HG23 -1.55 0.07 0.00 -0.04 0.95 -0.57 2aaqA1 HIS 75 H -0.18 0.69 -0.14 -0.55 8.41 8.24 2aaqA1 HIS 75 HA -0.01 -0.05 0.36 -0.75 4.63 4.19 2aaqA1 HIS 75 HB2 -0.14 0.16 0.18 -0.04 3.26 3.42 2aaqA1 HIS 75 HB3 -0.11 0.01 -0.04 -0.04 3.20 3.02 2aaqA1 HIS 75 HD2 -0.06 -0.02 -0.10 -0.04 6.97 6.75 2aaqA1 HIS 75 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 2aaqA1 SER 76 H -0.13 0.52 -0.21 -0.55 8.46 8.09 2aaqA1 SER 76 HA -0.16 -0.06 0.32 -0.75 4.49 3.84 2aaqA1 SER 76 HB2 -0.26 -0.06 0.07 -0.04 3.95 3.66 2aaqA1 SER 76 HB3 -0.20 0.16 0.11 -0.04 3.93 3.95 2aaqA1 GLU 77 H -0.22 0.38 -0.36 -0.55 8.60 7.86 2aaqA1 GLU 77 HA 0.32 0.11 0.49 -0.75 4.29 4.45 2aaqA1 GLU 77 HB2 -0.43 0.04 0.20 -0.04 2.09 1.87 2aaqA1 GLU 77 HB3 -0.11 -0.08 0.00 -0.04 1.99 1.76 2aaqA1 GLU 77 HG2 -0.32 0.34 0.10 -0.04 2.34 2.42 2aaqA1 GLU 77 HG3 -0.39 -0.12 -0.01 -0.04 2.34 1.78 2aaqA1 PHE 78 H -0.23 0.66 0.08 -0.55 8.34 8.30 2aaqA1 PHE 78 HA 0.12 -0.01 0.37 -0.75 4.62 4.35 2aaqA1 PHE 78 HB2 -0.05 0.14 0.15 -0.04 3.15 3.35 2aaqA1 PHE 78 HB3 -0.00 -0.06 0.04 -0.04 3.06 2.99 2aaqA1 PHE 78 HD2 -0.09 0.01 -0.05 -0.04 7.28 7.10 2aaqA1 PHE 78 HE2 -0.42 -0.05 -0.05 -0.04 7.38 6.83 2aaqA1 PHE 78 HZ -0.30 -0.12 -0.01 -0.04 7.32 6.85 2aaqA1 MET 79 H 0.03 0.51 -0.58 -0.55 8.47 7.89 2aaqA1 MET 79 HA 0.06 -0.05 0.50 -0.75 4.52 4.27 2aaqA1 MET 79 HB2 -0.20 0.27 0.07 -0.04 2.15 2.25 2aaqA1 MET 79 HB3 -0.15 -0.08 0.08 -0.04 2.03 1.85 2aaqA1 MET 79 HG2 0.00 0.28 -0.09 -0.04 2.63 2.79 2aaqA1 MET 79 HG3 -0.11 -0.10 -0.06 -0.04 2.56 2.26 2aaqA1 MET 79 HE3 0.17 0.10 -0.25 -0.04 2.10 2.07 2aaqA1 HIS 80 H 0.10 0.80 -0.32 -0.55 8.41 8.44 2aaqA1 HIS 80 HA 0.07 0.09 0.68 -0.75 4.63 4.72 2aaqA1 HIS 80 HB2 0.07 0.15 0.16 -0.04 3.26 3.60 2aaqA1 HIS 80 HB3 0.06 -0.10 0.19 -0.04 3.20 3.31 2aaqA1 HIS 80 HD2 0.02 -0.07 0.10 -0.04 6.97 6.98 2aaqA1 HIS 80 HE1 -0.06 0.08 -0.02 -0.04 7.75 7.71 2aaqA1 ASP 81 H 0.22 0.36 -0.43 -0.55 8.40 8.00 2aaqA1 ASP 81 HA 0.23 0.09 0.89 -0.75 4.63 5.08 2aaqA1 ASP 81 HB2 0.35 0.36 0.18 -0.04 2.71 3.56 2aaqA1 ASP 81 HB3 0.41 -0.07 0.05 -0.04 2.70 3.05 2aaqA1 HIS 82 H 0.25 0.18 -0.08 -0.55 8.41 8.21 2aaqA1 HIS 82 HA 0.13 0.04 0.29 -0.75 4.63 4.34 2aaqA1 HIS 82 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 2aaqA1 HIS 82 HB3 0.07 -0.05 0.01 -0.04 3.20 3.19 2aaqA1 HIS 82 HD2 -0.29 -0.02 -0.01 -0.04 6.97 6.60 2aaqA1 HIS 82 HE1 0.05 -0.00 -0.05 -0.04 7.75 7.70 2aaqA1 ALA 83 H 0.21 0.10 -0.31 -0.55 8.40 7.86 2aaqA1 ALA 83 HA 0.10 0.59 0.41 -0.75 4.34 4.69 2aaqA1 ALA 83 HB3 0.10 -0.03 0.04 -0.04 1.41 1.47 2aaqA1 ASP 84 H 0.12 0.09 -0.15 -0.55 8.40 7.92 2aaqA1 ASP 84 HA -0.01 -0.01 0.45 -0.75 4.63 4.31 2aaqA1 ASP 84 HB2 0.12 0.15 0.25 -0.04 2.71 3.19 2aaqA1 ASP 84 HB3 -0.08 0.21 0.12 -0.04 2.70 2.91 2aaqA1 TYR 85 H 0.24 0.46 -0.40 -0.55 8.29 8.04 2aaqA1 TYR 85 HA -0.01 0.09 0.59 -0.75 4.56 4.47 2aaqA1 TYR 85 HB2 0.13 0.07 0.01 -0.04 3.06 3.23 2aaqA1 TYR 85 HB3 0.23 -0.06 0.17 -0.04 2.98 3.28 2aaqA1 TYR 85 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 2aaqA1 TYR 85 HE2 -0.36 -0.02 -0.02 -0.04 6.85 6.41 2aaqA1 GLY 86 H -0.03 0.46 -0.56 -0.55 8.43 7.76 2aaqA1 GLY 86 HA2 -0.12 -0.02 0.31 -0.51 4.01 3.66 2aaqA1 GLY 86 HA3 -0.24 -0.00 0.49 -0.51 4.01 3.74 2aaqA1 PHE 87 H 0.06 0.43 -0.12 -0.55 8.34 8.15 2aaqA1 PHE 87 HA -0.11 0.17 0.91 -0.75 4.62 4.84 2aaqA1 PHE 87 HB2 -1.17 0.02 -0.19 -0.04 3.15 1.78 2aaqA1 PHE 87 HB3 -0.60 0.02 -0.03 -0.04 3.06 2.41 2aaqA1 PHE 87 HD2 -0.12 0.05 -0.07 -0.04 7.28 7.10 2aaqA1 PHE 87 HE2 -0.00 -0.04 -0.00 -0.04 7.38 7.29 2aaqA1 PHE 87 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.18 2aaqA1 PRO 88 HA 0.09 0.03 0.55 -0.51 4.44 4.60 2aaqA1 PRO 88 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 2aaqA1 PRO 88 HB3 0.07 0.00 0.10 -0.04 2.02 2.15 2aaqA1 PRO 88 HG2 0.21 0.03 0.08 -0.04 2.03 2.31 2aaqA1 PRO 88 HG3 0.12 0.00 0.08 -0.04 2.03 2.19 2aaqA1 PRO 88 HD2 0.29 0.06 0.20 -0.04 3.68 4.20 2aaqA1 PRO 88 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 2aaqA1 SER 89 H 0.10 0.06 0.14 -0.55 8.46 8.21 2aaqA1 SER 89 HA 0.17 -0.02 0.31 -0.75 4.49 4.19 2aaqA1 SER 89 HB2 0.07 -0.05 0.05 -0.04 3.95 3.97 2aaqA1 SER 89 HB3 0.07 0.11 0.00 -0.04 3.93 4.07 2aaqA1 CYS 90 H 0.07 0.19 0.19 -0.55 8.50 8.39 2aaqA1 CYS 90 HA -0.04 0.09 0.86 -0.75 4.58 4.73 2aaqA1 CYS 90 HB2 -0.27 0.01 0.07 -0.04 2.97 2.74 2aaqA1 CYS 90 HB3 -0.11 0.12 0.08 -0.04 2.97 3.02 2aaqA1 GLU 91 H -0.02 0.08 0.11 -0.55 8.60 8.23 2aaqA1 GLU 91 HA 0.01 0.09 0.31 -0.75 4.29 3.94 2aaqA1 GLU 91 HB2 -0.01 -0.17 0.26 -0.04 2.09 2.13 2aaqA1 GLU 91 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 2aaqA1 GLU 91 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.37 2aaqA1 GLU 91 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 2aaqA1 GLY 92 H -0.00 -0.10 0.14 -0.55 8.43 7.92 2aaqA1 GLY 92 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.70 2aaqA1 GLY 92 HA3 0.00 0.39 0.94 -0.51 4.01 4.83 2aaqA1 LYS 93 H 0.03 -0.08 0.12 -0.55 8.42 7.93 2aaqA1 LYS 93 HA 0.05 0.12 0.36 -0.75 4.32 4.09 2aaqA1 LYS 93 HB2 0.01 -0.13 0.07 -0.04 1.87 1.78 2aaqA1 LYS 93 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2aaqA1 LYS 93 HG2 0.01 0.08 0.06 -0.04 1.46 1.57 2aaqA1 LYS 93 HG3 0.01 -0.13 0.14 -0.04 1.46 1.43 2aaqA1 LYS 93 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 2aaqA1 LYS 93 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 2aaqA1 LYS 93 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 2aaqA1 LYS 93 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 2aaqA1 PHE 94 H 0.09 -0.11 -0.20 -0.55 8.34 7.57 2aaqA1 PHE 94 HA -0.01 -0.13 0.33 -0.75 4.62 4.06 2aaqA1 PHE 94 HB2 -0.00 0.03 -0.10 -0.04 3.15 3.03 2aaqA1 PHE 94 HB3 0.04 0.34 0.10 -0.04 3.06 3.49 2aaqA1 PHE 94 HD2 0.05 0.10 -0.00 -0.04 7.28 7.38 2aaqA1 PHE 94 HE2 0.19 -0.03 -0.09 -0.04 7.38 7.41 2aaqA1 PHE 94 HZ -0.19 -0.03 -0.11 -0.04 7.32 6.95 2aaqA1 ASN 95 H -0.46 0.12 0.07 -0.55 8.53 7.72 2aaqA1 ASN 95 HA -0.39 0.28 1.02 -0.75 4.76 4.91 2aaqA1 ASN 95 HB2 -0.15 0.07 -0.03 -0.04 2.88 2.73 2aaqA1 ASN 95 HB3 -0.19 -0.03 0.19 -0.04 2.79 2.71 2aaqA1 ASN 95 HD21 -0.06 0.03 0.00 -0.04 7.03 6.97 2aaqA1 ASN 95 HD22 -0.07 0.05 -0.01 -0.04 7.74 7.67 2aaqA1 TRP 96 H -0.32 0.33 0.13 -0.55 7.97 7.57 2aaqA1 TRP 96 HA -0.22 0.06 0.34 -0.75 4.62 4.05 2aaqA1 TRP 96 HB2 -0.04 0.12 0.02 -0.04 3.23 3.28 2aaqA1 TRP 96 HB3 -0.13 -0.02 0.07 -0.04 3.23 3.11 2aaqA1 TRP 96 HD1 -0.06 0.08 -0.64 -0.04 7.22 6.56 2aaqA1 TRP 96 HE1 -0.09 0.55 -0.25 -0.04 10.20 10.37 2aaqA1 TRP 96 HE3 0.32 0.04 -0.10 -0.04 7.59 7.81 2aaqA1 TRP 96 HZ2 -0.50 0.15 -0.03 -0.04 7.44 7.01 2aaqA1 TRP 96 HZ3 0.06 0.03 -0.10 -0.04 7.13 7.09 2aaqA1 TRP 96 HH2 -0.47 -0.05 -0.06 -0.04 7.19 6.57 2aaqA1 ARG 97 H 0.08 0.13 -0.07 -0.55 8.46 8.05 2aaqA1 ARG 97 HA 0.16 0.12 0.38 -0.75 4.34 4.25 2aaqA1 ARG 97 HB2 0.05 0.10 0.17 -0.04 1.90 2.18 2aaqA1 ARG 97 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2aaqA1 ARG 97 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 2aaqA1 ARG 97 HG3 0.05 0.05 0.11 -0.04 1.67 1.85 2aaqA1 ARG 97 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 2aaqA1 ARG 97 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2aaqA1 VAL 98 H -0.10 0.23 -0.47 -0.55 8.24 7.35 2aaqA1 VAL 98 HA -0.04 0.05 0.44 -0.75 4.13 3.83 2aaqA1 VAL 98 HB -0.11 0.21 0.19 -0.04 2.12 2.37 2aaqA1 VAL 98 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2aaqA1 VAL 98 HG23 -0.07 -0.02 0.03 -0.04 0.95 0.85 2aaqA1 ILE 99 H -0.11 0.32 0.02 -0.55 8.25 7.93 2aaqA1 ILE 99 HA -0.05 0.01 0.46 -0.75 4.18 3.84 2aaqA1 ILE 99 HB -0.10 0.10 0.13 -0.04 1.89 1.98 2aaqA1 ILE 99 HG12 0.07 -0.01 0.02 -0.04 1.49 1.53 2aaqA1 ILE 99 HG13 0.09 0.03 -0.00 -0.04 1.21 1.28 2aaqA1 ILE 99 HG23 -0.17 0.00 -0.19 -0.04 0.93 0.53 2aaqA1 ILE 99 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 2aaqA1 LYS 100 H -0.17 0.68 -0.10 -0.55 8.42 8.27 2aaqA1 LYS 100 HA -0.11 0.01 0.36 -0.75 4.32 3.83 2aaqA1 LYS 100 HB2 -0.05 0.07 0.02 -0.04 1.87 1.87 2aaqA1 LYS 100 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 2aaqA1 LYS 100 HG2 0.14 0.01 -0.03 -0.04 1.46 1.54 2aaqA1 LYS 100 HG3 0.05 -0.07 -0.30 -0.04 1.46 1.10 2aaqA1 LYS 100 HD2 0.07 -0.14 0.00 -0.04 1.69 1.58 2aaqA1 LYS 100 HD3 0.14 0.07 -0.04 -0.04 1.68 1.81 2aaqA1 LYS 100 HE2 0.13 0.20 -0.07 -0.04 2.99 3.21 2aaqA1 LYS 100 HE3 0.16 0.17 -0.31 -0.04 2.99 2.97 2aaqA1 GLU 101 H -0.01 0.56 -0.15 -0.55 8.60 8.46 2aaqA1 GLU 101 HA 0.01 -0.00 0.37 -0.75 4.29 3.91 2aaqA1 GLU 101 HB2 -0.01 0.17 0.21 -0.04 2.09 2.42 2aaqA1 GLU 101 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 2aaqA1 GLU 101 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 2aaqA1 GLU 101 HG3 0.01 0.25 0.20 -0.04 2.34 2.76 2aaqA1 LYS 102 H -0.02 0.45 -0.16 -0.55 8.42 8.14 2aaqA1 LYS 102 HA 0.01 -0.01 0.45 -0.75 4.32 4.01 2aaqA1 LYS 102 HB2 -0.02 0.11 0.19 -0.04 1.87 2.10 2aaqA1 LYS 102 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 2aaqA1 LYS 102 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 2aaqA1 LYS 102 HG3 -0.02 0.24 0.11 -0.04 1.46 1.74 2aaqA1 LYS 102 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 2aaqA1 LYS 102 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2aaqA1 LYS 102 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2aaqA1 LYS 102 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 2aaqA1 ARG 103 H -0.01 0.87 -0.01 -0.55 8.46 8.76 2aaqA1 ARG 103 HA 0.09 -0.10 0.40 -0.75 4.34 3.97 2aaqA1 ARG 103 HB2 -0.02 0.16 0.14 -0.04 1.90 2.13 2aaqA1 ARG 103 HB3 0.01 0.12 0.16 -0.04 1.80 2.05 2aaqA1 ARG 103 HG2 0.03 -0.09 0.03 -0.04 1.67 1.60 2aaqA1 ARG 103 HG3 0.05 -0.11 0.06 -0.04 1.67 1.63 2aaqA1 ARG 103 HD2 0.12 0.16 0.15 -0.04 3.22 3.61 2aaqA1 ARG 103 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2aaqA1 ASP 104 H 0.02 0.78 -0.05 -0.55 8.40 8.61 2aaqA1 ASP 104 HA 0.00 -0.03 0.41 -0.75 4.63 4.26 2aaqA1 ASP 104 HB2 0.02 0.17 0.16 -0.04 2.71 3.02 2aaqA1 ASP 104 HB3 0.01 -0.09 0.04 -0.04 2.70 2.62 2aaqA1 ALA 105 H 0.03 0.52 -0.22 -0.55 8.40 8.19 2aaqA1 ALA 105 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 2aaqA1 ALA 105 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 2aaqA1 TYR 106 H 0.15 0.81 0.11 -0.55 8.29 8.81 2aaqA1 TYR 106 HA -0.02 -0.04 0.35 -0.75 4.56 4.11 2aaqA1 TYR 106 HB2 -0.02 0.02 0.11 -0.04 3.06 3.13 2aaqA1 TYR 106 HB3 -0.03 0.11 0.17 -0.04 2.98 3.19 2aaqA1 TYR 106 HD2 -0.02 0.00 0.02 -0.04 7.15 7.11 2aaqA1 TYR 106 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 2aaqA1 VAL 107 H -0.01 0.75 -0.17 -0.55 8.24 8.27 2aaqA1 VAL 107 HA -0.32 -0.08 0.41 -0.75 4.13 3.39 2aaqA1 VAL 107 HB -0.06 0.16 0.25 -0.04 2.12 2.43 2aaqA1 VAL 107 HG13 -0.12 -0.03 -0.14 -0.04 0.97 0.63 2aaqA1 VAL 107 HG23 -0.11 0.08 0.07 -0.04 0.95 0.95 2aaqA1 SER 108 H -0.04 0.64 0.11 -0.55 8.46 8.62 2aaqA1 SER 108 HA -0.05 -0.08 0.37 -0.75 4.49 3.98 2aaqA1 SER 108 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 2aaqA1 SER 108 HB3 -0.01 0.00 0.16 -0.04 3.93 4.03 2aaqA1 ARG 109 H -0.02 0.73 -0.38 -0.55 8.46 8.25 2aaqA1 ARG 109 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 2aaqA1 ARG 109 HB2 0.06 0.13 0.02 -0.04 1.90 2.07 2aaqA1 ARG 109 HB3 0.08 0.14 0.17 -0.04 1.80 2.15 2aaqA1 ARG 109 HG2 0.10 -0.04 -0.05 -0.04 1.67 1.65 2aaqA1 ARG 109 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 2aaqA1 ARG 109 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 2aaqA1 ARG 109 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 2aaqA1 LEU 110 H -0.16 0.69 0.08 -0.55 8.37 8.43 2aaqA1 LEU 110 HA -0.05 0.02 0.57 -0.75 4.35 4.13 2aaqA1 LEU 110 HB2 -0.28 0.08 0.22 -0.04 1.64 1.62 2aaqA1 LEU 110 HB3 -0.18 -0.12 0.06 -0.04 1.64 1.36 2aaqA1 LEU 110 HG -0.66 0.33 0.14 -0.04 1.64 1.41 2aaqA1 LEU 110 HD13 -0.71 -0.04 0.01 -0.04 0.93 0.15 2aaqA1 LEU 110 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2aaqA1 ASN 111 H -0.13 0.96 0.13 -0.55 8.53 8.95 2aaqA1 ASN 111 HA -0.07 -0.10 0.35 -0.75 4.76 4.18 2aaqA1 ASN 111 HB2 -0.11 0.00 -0.04 -0.04 2.88 2.70 2aaqA1 ASN 111 HB3 -0.04 0.13 0.13 -0.04 2.79 2.97 2aaqA1 ASN 111 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 2aaqA1 ASN 111 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.70 2aaqA1 ALA 112 H -0.01 0.48 -0.63 -0.55 8.40 7.70 2aaqA1 ALA 112 HA 0.02 -0.00 0.47 -0.75 4.34 4.07 2aaqA1 ALA 112 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2aaqA1 ILE 113 H 0.02 0.36 0.01 -0.55 8.25 8.10 2aaqA1 ILE 113 HA 0.02 0.01 0.41 -0.75 4.18 3.87 2aaqA1 ILE 113 HB 0.04 0.06 0.22 -0.04 1.89 2.17 2aaqA1 ILE 113 HG12 0.02 -0.03 0.09 -0.04 1.49 1.52 2aaqA1 ILE 113 HG13 0.02 0.22 0.24 -0.04 1.21 1.65 2aaqA1 ILE 113 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2aaqA1 ILE 113 HD13 0.03 -0.03 0.05 -0.04 0.88 0.89 2aaqA1 TYR 114 H 0.14 0.71 -0.11 -0.55 8.29 8.48 2aaqA1 TYR 114 HA -0.03 -0.04 0.30 -0.75 4.56 4.04 2aaqA1 TYR 114 HB2 -0.05 0.05 0.01 -0.04 3.06 3.04 2aaqA1 TYR 114 HB3 -0.04 0.12 0.13 -0.04 2.98 3.15 2aaqA1 TYR 114 HD2 -0.03 0.07 -0.07 -0.04 7.15 7.07 2aaqA1 TYR 114 HE2 -0.03 -0.05 -0.13 -0.04 6.85 6.59 2aaqA1 GLN 115 H 0.13 0.57 -0.11 -0.55 8.47 8.51 2aaqA1 GLN 115 HA -0.03 -0.08 0.32 -0.75 4.36 3.81 2aaqA1 GLN 115 HB2 0.05 0.03 0.17 -0.04 2.15 2.36 2aaqA1 GLN 115 HB3 0.02 0.18 0.17 -0.04 2.02 2.35 2aaqA1 GLN 115 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 2aaqA1 GLN 115 HG3 -0.00 0.01 -0.17 -0.04 2.39 2.18 2aaqA1 GLN 115 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2aaqA1 GLN 115 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.62 2aaqA1 ASN 116 H 0.01 0.57 -0.19 -0.55 8.53 8.37 2aaqA1 ASN 116 HA -0.02 -0.03 0.39 -0.75 4.76 4.35 2aaqA1 ASN 116 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2aaqA1 ASN 116 HB3 -0.00 0.18 0.22 -0.04 2.79 3.15 2aaqA1 ASN 116 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2aaqA1 ASN 116 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2aaqA1 ASN 117 H -0.05 0.59 -0.07 -0.55 8.53 8.46 2aaqA1 ASN 117 HA -0.07 0.01 0.39 -0.75 4.76 4.33 2aaqA1 ASN 117 HB2 -0.13 0.13 0.19 -0.04 2.88 3.03 2aaqA1 ASN 117 HB3 -0.10 -0.05 -0.04 -0.04 2.79 2.56 2aaqA1 ASN 117 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 2aaqA1 ASN 117 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.57 2aaqA1 LEU 118 H -0.17 0.47 -0.01 -0.55 8.37 8.12 2aaqA1 LEU 118 HA -0.16 -0.02 0.30 -0.75 4.35 3.72 2aaqA1 LEU 118 HB2 -0.11 0.10 -0.00 -0.04 1.64 1.59 2aaqA1 LEU 118 HB3 -0.15 -0.07 0.00 -0.04 1.64 1.38 2aaqA1 LEU 118 HG -0.28 0.37 -0.18 -0.04 1.64 1.51 2aaqA1 LEU 118 HD13 -0.20 -0.04 -0.13 -0.04 0.93 0.52 2aaqA1 LEU 118 HD23 -0.56 -0.05 -0.09 -0.04 0.89 0.15 2aaqA1 THR 119 H -0.08 0.62 -0.42 -0.55 8.28 7.86 2aaqA1 THR 119 HA -0.05 0.01 0.43 -0.75 4.39 4.03 2aaqA1 THR 119 HB -0.04 0.26 0.25 -0.04 4.32 4.75 2aaqA1 THR 119 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.06 2aaqA1 LYS 120 H -0.09 0.58 0.12 -0.55 8.42 8.47 2aaqA1 LYS 120 HA -0.12 0.02 0.49 -0.75 4.32 3.96 2aaqA1 LYS 120 HB2 -0.08 -0.06 0.19 -0.04 1.87 1.88 2aaqA1 LYS 120 HB3 -0.06 -0.02 0.15 -0.04 1.79 1.83 2aaqA1 LYS 120 HG2 -0.09 0.11 0.15 -0.04 1.46 1.59 2aaqA1 LYS 120 HG3 -0.13 0.01 -0.21 -0.04 1.46 1.08 2aaqA1 LYS 120 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 2aaqA1 LYS 120 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.58 2aaqA1 LYS 120 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.83 2aaqA1 LYS 120 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2aaqA1 SER 121 H -0.20 0.31 -0.96 -0.55 8.46 7.07 2aaqA1 SER 121 HA -0.34 0.14 0.71 -0.75 4.49 4.24 2aaqA1 SER 121 HB2 -0.13 -0.05 0.12 -0.04 3.95 3.84 2aaqA1 SER 121 HB3 -0.15 0.01 -0.04 -0.04 3.93 3.71 2aaqA1 HIS 122 H -0.35 0.32 -0.28 -0.55 8.41 7.55 2aaqA1 HIS 122 HA -0.01 0.03 0.30 -0.75 4.63 4.20 2aaqA1 HIS 122 HB2 -0.01 0.10 0.02 -0.04 3.26 3.33 2aaqA1 HIS 122 HB3 -0.00 -0.07 0.15 -0.04 3.20 3.23 2aaqA1 HIS 122 HD2 -0.02 0.05 -0.13 -0.04 6.97 6.82 2aaqA1 HIS 122 HE1 -0.01 -0.08 0.02 -0.04 7.75 7.64 2aaqA1 ILE 123 H -0.05 0.17 -0.43 -0.55 8.25 7.39 2aaqA1 ILE 123 HA -0.01 0.22 0.79 -0.75 4.18 4.44 2aaqA1 ILE 123 HB -0.07 -0.03 0.00 -0.04 1.89 1.75 2aaqA1 ILE 123 HG12 -0.05 -0.00 -0.08 -0.04 1.49 1.31 2aaqA1 ILE 123 HG13 -0.07 0.29 -0.12 -0.04 1.21 1.26 2aaqA1 ILE 123 HG23 -0.09 -0.00 -0.29 -0.04 0.93 0.50 2aaqA1 ILE 123 HD13 -0.08 -0.06 -0.16 -0.04 0.88 0.53 2aaqA1 GLU 124 H -0.02 0.39 0.27 -0.55 8.60 8.69 2aaqA1 GLU 124 HA -0.00 0.06 0.55 -0.75 4.29 4.14 2aaqA1 GLU 124 HB2 -0.04 0.01 0.18 -0.04 2.09 2.19 2aaqA1 GLU 124 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2aaqA1 GLU 124 HG2 0.07 -0.02 -0.00 -0.04 2.34 2.35 2aaqA1 GLU 124 HG3 0.10 0.11 0.05 -0.04 2.34 2.56 2aaqA1 ILE 125 H -0.04 0.17 0.15 -0.55 8.25 7.98 2aaqA1 ILE 125 HA -0.10 0.27 0.98 -0.75 4.18 4.57 2aaqA1 ILE 125 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 2aaqA1 ILE 125 HG12 -0.05 -0.09 -0.06 -0.04 1.49 1.26 2aaqA1 ILE 125 HG13 -0.07 -0.02 -0.19 -0.04 1.21 0.90 2aaqA1 ILE 125 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.59 2aaqA1 ILE 125 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.73 2aaqA1 ILE 126 H -0.17 0.74 0.24 -0.55 8.25 8.51 2aaqA1 ILE 126 HA -0.10 0.08 0.67 -0.75 4.18 4.08 2aaqA1 ILE 126 HB -0.29 -0.09 0.01 -0.04 1.89 1.48 2aaqA1 ILE 126 HG12 -0.30 0.01 -0.14 -0.04 1.49 1.02 2aaqA1 ILE 126 HG13 -0.31 0.00 -0.24 -0.04 1.21 0.62 2aaqA1 ILE 126 HG23 -0.28 0.03 -0.18 -0.04 0.93 0.46 2aaqA1 ILE 126 HD13 -0.99 0.01 -0.18 -0.04 0.88 -0.32 2aaqA1 ARG 127 H -0.03 0.14 0.19 -0.55 8.46 8.21 2aaqA1 ARG 127 HA -0.02 0.26 0.78 -0.75 4.34 4.60 2aaqA1 ARG 127 HB2 -0.00 -0.01 0.15 -0.04 1.90 2.00 2aaqA1 ARG 127 HB3 0.00 -0.02 0.00 -0.04 1.80 1.74 2aaqA1 ARG 127 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2aaqA1 ARG 127 HG3 -0.00 0.00 0.01 -0.04 1.67 1.64 2aaqA1 ARG 127 HD2 -0.03 -0.05 -0.43 -0.04 3.22 2.67 2aaqA1 ARG 127 HD3 -0.02 0.11 -0.02 -0.04 3.22 3.26 2aaqA1 GLY 128 H 0.02 0.29 0.29 -0.55 8.43 8.49 2aaqA1 GLY 128 HA2 0.05 -0.06 0.40 -0.51 4.01 3.89 2aaqA1 GLY 128 HA3 0.03 0.25 0.79 -0.51 4.01 4.57 2aaqA1 HIS 129 H 0.16 0.09 0.14 -0.55 8.41 8.26 2aaqA1 HIS 129 HA 0.03 -0.06 0.40 -0.75 4.63 4.24 2aaqA1 HIS 129 HB2 0.05 -0.03 0.13 -0.04 3.26 3.37 2aaqA1 HIS 129 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 2aaqA1 HIS 129 HD2 0.02 0.05 -0.21 -0.04 6.97 6.77 2aaqA1 HIS 129 HE1 0.02 -0.09 -0.07 -0.04 7.75 7.56 2aaqA1 ALA 130 H -0.53 0.08 0.14 -0.55 8.40 7.55 2aaqA1 ALA 130 HA -0.10 0.35 0.89 -0.75 4.34 4.72 2aaqA1 ALA 130 HB3 -0.20 -0.00 -0.14 -0.04 1.41 1.02 2aaqA1 ALA 131 H -0.11 0.39 0.18 -0.55 8.40 8.32 2aaqA1 ALA 131 HA -0.10 0.01 0.69 -0.75 4.34 4.18 2aaqA1 ALA 131 HB3 0.07 0.09 -0.09 -0.04 1.41 1.44 2aaqA1 PHE 132 H 0.31 0.44 0.23 -0.55 8.34 8.76 2aaqA1 PHE 132 HA 0.02 0.02 0.81 -0.75 4.62 4.72 2aaqA1 PHE 132 HB2 0.01 0.10 0.15 -0.04 3.15 3.37 2aaqA1 PHE 132 HB3 0.01 0.14 0.08 -0.04 3.06 3.25 2aaqA1 PHE 132 HD2 0.01 0.11 -0.03 -0.04 7.28 7.33 2aaqA1 PHE 132 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 2aaqA1 PHE 132 HZ 0.00 -0.03 -0.11 -0.04 7.32 7.14 2aaqA1 THR 133 H 0.11 0.20 0.24 -0.55 8.28 8.29 2aaqA1 THR 133 HA 0.08 0.10 0.51 -0.75 4.39 4.32 2aaqA1 THR 133 HB 0.05 -0.26 0.19 -0.04 4.32 4.26 2aaqA1 THR 133 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2aaqA1 SER 134 H 0.04 0.06 0.09 -0.55 8.46 8.12 2aaqA1 SER 134 HA 0.04 0.39 0.87 -0.75 4.49 5.03 2aaqA1 SER 134 HB2 0.03 -0.04 0.07 -0.04 3.95 3.96 2aaqA1 SER 134 HB3 0.03 -0.05 0.13 -0.04 3.93 3.99 2aaqA1 ASP 135 H 0.05 0.10 -0.36 -0.55 8.40 7.64 2aaqA1 ASP 135 HA 0.02 0.16 0.84 -0.75 4.63 4.90 2aaqA1 ASP 135 HB2 0.05 0.10 -0.02 -0.04 2.71 2.79 2aaqA1 ASP 135 HB3 0.03 -0.05 0.08 -0.04 2.70 2.72 2aaqA1 PRO 136 HA 0.01 0.20 0.66 -0.51 4.44 4.80 2aaqA1 PRO 136 HB2 0.01 0.01 0.00 -0.04 2.28 2.25 2aaqA1 PRO 136 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2aaqA1 PRO 136 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 2aaqA1 PRO 136 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2aaqA1 PRO 136 HD2 0.02 0.05 0.24 -0.04 3.68 3.94 2aaqA1 PRO 136 HD3 0.01 0.17 0.19 -0.04 3.65 3.99 2aaqA1 LYS 137 H 0.02 0.04 0.02 -0.55 8.42 7.95 2aaqA1 LYS 137 HA 0.02 0.13 0.48 -0.75 4.32 4.19 2aaqA1 LYS 137 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 2aaqA1 LYS 137 HB3 0.03 0.00 -0.08 -0.04 1.79 1.70 2aaqA1 LYS 137 HG2 0.03 0.06 -0.07 -0.04 1.46 1.43 2aaqA1 LYS 137 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 2aaqA1 LYS 137 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2aaqA1 LYS 137 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 2aaqA1 LYS 137 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 2aaqA1 LYS 137 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2aaqA1 PRO 138 HA 0.10 0.06 0.31 -0.51 4.44 4.40 2aaqA1 PRO 138 HB2 0.07 -0.22 0.09 -0.04 2.28 2.17 2aaqA1 PRO 138 HB3 0.08 0.28 0.12 -0.04 2.02 2.46 2aaqA1 PRO 138 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2aaqA1 PRO 138 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 2aaqA1 PRO 138 HD2 0.03 0.02 0.11 -0.04 3.68 3.80 2aaqA1 PRO 138 HD3 0.02 0.16 0.25 -0.04 3.65 4.05 2aaqA1 THR 139 H 0.13 0.24 0.23 -0.55 8.28 8.34 2aaqA1 THR 139 HA 0.10 0.33 1.05 -0.75 4.39 5.11 2aaqA1 THR 139 HB 0.06 -0.04 -0.06 -0.04 4.32 4.23 2aaqA1 THR 139 HG23 0.05 -0.03 -0.54 -0.04 1.22 0.66 2aaqA1 ILE 140 H 0.07 0.59 0.38 -0.55 8.25 8.73 2aaqA1 ILE 140 HA -0.03 0.07 1.05 -0.75 4.18 4.51 2aaqA1 ILE 140 HB -0.21 -0.03 -0.12 -0.04 1.89 1.48 2aaqA1 ILE 140 HG12 -0.21 -0.05 -0.19 -0.04 1.49 1.01 2aaqA1 ILE 140 HG13 -0.04 0.09 -0.03 -0.04 1.21 1.19 2aaqA1 ILE 140 HG23 -0.76 -0.01 -0.35 -0.04 0.93 -0.23 2aaqA1 ILE 140 HD13 0.06 -0.05 -0.12 -0.04 0.88 0.72 2aaqA1 GLU 141 H -0.01 0.64 0.31 -0.55 8.60 8.99 2aaqA1 GLU 141 HA 0.08 0.30 1.11 -0.75 4.29 5.03 2aaqA1 GLU 141 HB2 0.04 -0.04 -0.05 -0.04 2.09 1.99 2aaqA1 GLU 141 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 2aaqA1 GLU 141 HG2 0.05 0.42 -0.31 -0.04 2.34 2.45 2aaqA1 GLU 141 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.23 2aaqA1 VAL 142 H 0.20 0.52 0.04 -0.55 8.24 8.45 2aaqA1 VAL 142 HA 0.04 0.26 0.90 -0.75 4.13 4.57 2aaqA1 VAL 142 HB 0.16 0.00 -0.00 -0.04 2.12 2.24 2aaqA1 VAL 142 HG13 -0.01 0.02 -0.36 -0.04 0.97 0.57 2aaqA1 VAL 142 HG23 -0.08 -0.03 -0.28 -0.04 0.95 0.52 2aaqA1 SER 143 H 0.07 0.18 0.03 -0.55 8.46 8.19 2aaqA1 SER 143 HA 0.05 -0.06 0.34 -0.75 4.49 4.06 2aaqA1 SER 143 HB2 0.04 -0.04 0.11 -0.04 3.95 4.01 2aaqA1 SER 143 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 2aaqA1 GLY 144 H 0.04 0.06 -0.11 -0.55 8.43 7.88 2aaqA1 GLY 144 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 2aaqA1 GLY 144 HA3 0.02 0.03 0.48 -0.51 4.01 4.04 2aaqA1 LYS 145 H 0.03 0.28 0.28 -0.55 8.42 8.46 2aaqA1 LYS 145 HA -0.07 -0.04 0.35 -0.75 4.32 3.80 2aaqA1 LYS 145 HB2 0.10 0.13 0.10 -0.04 1.87 2.16 2aaqA1 LYS 145 HB3 -0.25 0.02 0.09 -0.04 1.79 1.61 2aaqA1 LYS 145 HG2 -0.04 -0.03 0.12 -0.04 1.46 1.47 2aaqA1 LYS 145 HG3 0.02 0.01 0.20 -0.04 1.46 1.65 2aaqA1 LYS 145 HD2 0.10 0.01 0.07 -0.04 1.69 1.83 2aaqA1 LYS 145 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 2aaqA1 LYS 145 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.99 2aaqA1 LYS 145 HE3 0.03 -0.02 0.06 -0.04 2.99 3.02 2aaqA1 LYS 146 H -0.23 0.17 0.25 -0.55 8.42 8.05 2aaqA1 LYS 146 HA 0.02 0.24 1.17 -0.75 4.32 5.00 2aaqA1 LYS 146 HB2 -0.08 -0.03 0.07 -0.04 1.87 1.79 2aaqA1 LYS 146 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 2aaqA1 LYS 146 HG2 0.01 0.00 -0.12 -0.04 1.46 1.31 2aaqA1 LYS 146 HG3 -0.02 0.04 -0.18 -0.04 1.46 1.26 2aaqA1 LYS 146 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2aaqA1 LYS 146 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.54 2aaqA1 LYS 146 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.86 2aaqA1 LYS 146 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 2aaqA1 TYR 147 H 0.17 0.58 0.39 -0.55 8.29 8.88 2aaqA1 TYR 147 HA 0.09 0.30 0.94 -0.75 4.56 5.14 2aaqA1 TYR 147 HB2 0.03 -0.08 -0.02 -0.04 3.06 2.95 2aaqA1 TYR 147 HB3 0.19 0.04 -0.02 -0.04 2.98 3.14 2aaqA1 TYR 147 HD2 0.23 0.01 -0.15 -0.04 7.15 7.20 2aaqA1 TYR 147 HE2 0.09 0.06 -0.13 -0.04 6.85 6.82 2aaqA1 THR 148 H 0.21 0.55 0.33 -0.55 8.28 8.82 2aaqA1 THR 148 HA 0.13 0.34 1.18 -0.75 4.39 5.28 2aaqA1 THR 148 HB 0.06 -0.08 -0.16 -0.04 4.32 4.11 2aaqA1 THR 148 HG23 0.06 0.03 -0.10 -0.04 1.22 1.16 2aaqA1 ALA 149 H 0.12 0.43 0.16 -0.55 8.40 8.57 2aaqA1 ALA 149 HA 0.15 0.20 0.55 -0.75 4.34 4.48 2aaqA1 ALA 149 HB3 0.23 0.01 -0.22 -0.04 1.41 1.40 2aaqA1 PRO 150 HA -0.05 0.05 0.51 -0.51 4.44 4.44 2aaqA1 PRO 150 HB2 -0.42 -0.00 0.09 -0.04 2.28 1.91 2aaqA1 PRO 150 HB3 -0.08 -0.02 0.17 -0.04 2.02 2.04 2aaqA1 PRO 150 HG2 -0.04 0.13 0.17 -0.04 2.03 2.25 2aaqA1 PRO 150 HG3 0.03 -0.01 0.14 -0.04 2.03 2.15 2aaqA1 PRO 150 HD2 0.14 0.37 0.38 -0.04 3.68 4.53 2aaqA1 PRO 150 HD3 0.06 0.06 0.19 -0.04 3.65 3.91 2aaqA1 HIS 151 H 0.21 0.20 -0.38 -0.55 8.41 7.90 2aaqA1 HIS 151 HA 0.41 0.15 0.92 -0.75 4.63 5.37 2aaqA1 HIS 151 HB2 0.45 0.10 0.20 -0.04 3.26 3.98 2aaqA1 HIS 151 HB3 0.37 -0.09 -0.03 -0.04 3.20 3.41 2aaqA1 HIS 151 HD2 0.20 0.11 0.04 -0.04 6.97 7.28 2aaqA1 HIS 151 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 2aaqA1 ILE 152 H 0.35 0.61 0.22 -0.55 8.25 8.88 2aaqA1 ILE 152 HA 0.18 0.22 1.09 -0.75 4.18 4.92 2aaqA1 ILE 152 HB 0.22 0.06 0.16 -0.04 1.89 2.29 2aaqA1 ILE 152 HG12 0.12 -0.06 -0.10 -0.04 1.49 1.41 2aaqA1 ILE 152 HG13 0.18 0.17 -0.39 -0.04 1.21 1.12 2aaqA1 ILE 152 HG23 0.11 -0.03 -0.24 -0.04 0.93 0.73 2aaqA1 ILE 152 HD13 0.15 -0.01 -0.21 -0.04 0.88 0.76 2aaqA1 LEU 153 H -0.04 0.65 0.34 -0.55 8.37 8.78 2aaqA1 LEU 153 HA 0.27 0.18 0.94 -0.75 4.35 4.99 2aaqA1 LEU 153 HB2 0.15 0.06 -0.12 -0.04 1.64 1.70 2aaqA1 LEU 153 HB3 -0.22 -0.05 0.06 -0.04 1.64 1.39 2aaqA1 LEU 153 HG 0.04 -0.10 -0.55 -0.04 1.64 1.00 2aaqA1 LEU 153 HD13 0.18 0.00 -0.27 -0.04 0.93 0.80 2aaqA1 LEU 153 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 2aaqA1 ILE 154 H 0.15 0.64 0.29 -0.55 8.25 8.78 2aaqA1 ILE 154 HA 0.06 0.13 0.99 -0.75 4.18 4.60 2aaqA1 ILE 154 HB 0.12 -0.00 0.34 -0.04 1.89 2.31 2aaqA1 ILE 154 HG12 0.35 -0.01 -0.04 -0.04 1.49 1.75 2aaqA1 ILE 154 HG13 0.24 0.10 -0.06 -0.04 1.21 1.45 2aaqA1 ILE 154 HG23 0.10 -0.05 0.03 -0.04 0.93 0.96 2aaqA1 ILE 154 HD13 0.13 0.00 -0.03 -0.04 0.88 0.94 2aaqA1 ALA 155 H 0.00 0.99 0.30 -0.55 8.40 9.15 2aaqA1 ALA 155 HA 0.04 0.21 0.94 -0.75 4.34 4.78 2aaqA1 ALA 155 HB3 0.01 -0.02 0.03 -0.04 1.41 1.38 2aaqA1 THR 156 H 0.03 0.23 0.04 -0.55 8.28 8.02 2aaqA1 THR 156 HA -0.02 0.02 0.67 -0.75 4.39 4.31 2aaqA1 THR 156 HB -0.01 -0.01 0.24 -0.04 4.32 4.50 2aaqA1 THR 156 HG23 -0.04 0.00 0.00 -0.04 1.22 1.14 2aaqA1 GLY 157 H 0.03 -0.02 -0.35 -0.55 8.43 7.55 2aaqA1 GLY 157 HA2 0.04 -0.26 0.33 -0.51 4.01 3.61 2aaqA1 GLY 157 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 2aaqA1 GLY 158 H 0.04 -0.03 0.09 -0.55 8.43 7.99 2aaqA1 GLY 158 HA2 0.03 0.11 1.00 -0.51 4.01 4.64 2aaqA1 GLY 158 HA3 0.05 -0.04 0.13 -0.51 4.01 3.64 2aaqA1 MET 159 H 0.03 0.30 0.26 -0.55 8.47 8.51 2aaqA1 MET 159 HA 0.03 0.04 0.59 -0.75 4.52 4.43 2aaqA1 MET 159 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 2aaqA1 MET 159 HB3 0.01 0.06 -0.27 -0.04 2.03 1.79 2aaqA1 MET 159 HG2 0.00 -0.05 -0.03 -0.04 2.63 2.51 2aaqA1 MET 159 HG3 0.00 0.18 -0.23 -0.04 2.56 2.47 2aaqA1 MET 159 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 2aaqA1 PRO 160 HA 0.02 0.07 0.67 -0.51 4.44 4.69 2aaqA1 PRO 160 HB2 0.06 0.13 0.06 -0.04 2.28 2.49 2aaqA1 PRO 160 HB3 0.05 -0.08 0.19 -0.04 2.02 2.14 2aaqA1 PRO 160 HG2 0.05 0.13 0.15 -0.04 2.03 2.31 2aaqA1 PRO 160 HG3 0.07 -0.08 0.13 -0.04 2.03 2.11 2aaqA1 PRO 160 HD2 0.04 0.17 0.27 -0.04 3.68 4.11 2aaqA1 PRO 160 HD3 0.05 0.08 0.18 -0.04 3.65 3.92 2aaqA1 SER 161 H 0.00 0.50 0.35 -0.55 8.46 8.76 2aaqA1 SER 161 HA -0.07 0.12 0.68 -0.75 4.49 4.47 2aaqA1 SER 161 HB2 -0.04 -0.04 -0.23 -0.04 3.95 3.60 2aaqA1 SER 161 HB3 -0.04 -0.01 -0.11 -0.04 3.93 3.73 2aaqA1 THR 162 H -0.16 0.22 0.16 -0.55 8.28 7.95 2aaqA1 THR 162 HA -0.44 0.17 0.87 -0.75 4.39 4.24 2aaqA1 THR 162 HB -0.17 -0.03 -0.01 -0.04 4.32 4.06 2aaqA1 THR 162 HG23 -0.29 0.05 -0.06 -0.04 1.22 0.87 2aaqA1 PRO 163 HA -0.43 0.05 0.51 -0.51 4.44 4.06 2aaqA1 PRO 163 HB2 -0.53 0.07 -0.01 -0.04 2.28 1.76 2aaqA1 PRO 163 HB3 -0.38 0.02 0.09 -0.04 2.02 1.72 2aaqA1 PRO 163 HG2 -1.67 0.06 0.04 -0.04 2.03 0.42 2aaqA1 PRO 163 HG3 -0.68 0.02 -0.01 -0.04 2.03 1.32 2aaqA1 PRO 163 HD2 -1.86 0.15 0.15 -0.04 3.68 2.08 2aaqA1 PRO 163 HD3 -1.29 0.12 0.19 -0.04 3.65 2.64 2aaqA1 HIS 164 H -0.21 0.09 0.19 -0.55 8.41 7.93 2aaqA1 HIS 164 HA -0.08 0.19 0.60 -0.75 4.63 4.59 2aaqA1 HIS 164 HB2 -0.06 -0.08 0.13 -0.04 3.26 3.21 2aaqA1 HIS 164 HB3 -0.05 -0.09 0.13 -0.04 3.20 3.15 2aaqA1 HIS 164 HD2 -0.06 0.01 0.05 -0.04 6.97 6.92 2aaqA1 HIS 164 HE1 -0.04 0.03 0.00 -0.04 7.75 7.70 2aaqA1 GLU 165 H 0.07 0.20 0.16 -0.55 8.60 8.48 2aaqA1 GLU 165 HA 0.03 0.23 0.32 -0.75 4.29 4.12 2aaqA1 GLU 165 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 2aaqA1 GLU 165 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 2aaqA1 GLU 165 HG2 0.04 0.01 0.12 -0.04 2.34 2.47 2aaqA1 GLU 165 HG3 0.03 0.07 0.07 -0.04 2.34 2.47 2aaqA1 SER 166 H 0.05 -0.06 -0.32 -0.55 8.46 7.59 2aaqA1 SER 166 HA 0.00 0.10 0.31 -0.75 4.49 4.14 2aaqA1 SER 166 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.85 2aaqA1 SER 166 HB3 -0.03 0.07 0.01 -0.04 3.93 3.94 2aaqA1 GLN 167 H 0.05 -0.04 -0.33 -0.55 8.47 7.61 2aaqA1 GLN 167 HA 0.01 0.10 0.52 -0.75 4.36 4.23 2aaqA1 GLN 167 HB2 -0.04 0.00 0.12 -0.04 2.15 2.19 2aaqA1 GLN 167 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 2aaqA1 GLN 167 HG2 0.04 0.06 0.01 -0.04 2.40 2.47 2aaqA1 GLN 167 HG3 0.09 -0.15 0.07 -0.04 2.39 2.36 2aaqA1 GLN 167 HE21 -0.05 0.02 0.02 -0.04 6.97 6.92 2aaqA1 GLN 167 HE22 0.03 0.05 0.02 -0.04 7.69 7.75 2aaqA1 ILE 168 H -0.02 0.50 0.00 -0.55 8.25 8.18 2aaqA1 ILE 168 HA 0.04 0.40 0.96 -0.75 4.18 4.82 2aaqA1 ILE 168 HB -0.05 -0.14 0.03 -0.04 1.89 1.69 2aaqA1 ILE 168 HG12 0.05 0.23 -0.04 -0.04 1.49 1.70 2aaqA1 ILE 168 HG13 -0.01 -0.18 -0.45 -0.04 1.21 0.53 2aaqA1 ILE 168 HG23 0.19 -0.00 -0.43 -0.04 0.93 0.64 2aaqA1 ILE 168 HD13 0.02 -0.06 -0.02 -0.04 0.88 0.78 2aaqA1 PRO 169 HA 0.04 -0.08 0.64 -0.51 4.44 4.54 2aaqA1 PRO 169 HB2 0.03 -0.00 0.08 -0.04 2.28 2.34 2aaqA1 PRO 169 HB3 0.03 0.08 0.14 -0.04 2.02 2.23 2aaqA1 PRO 169 HG2 0.04 -0.08 0.24 -0.04 2.03 2.19 2aaqA1 PRO 169 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 2aaqA1 PRO 169 HD2 0.04 0.36 0.36 -0.04 3.68 4.40 2aaqA1 PRO 169 HD3 0.03 0.24 0.03 -0.04 3.65 3.91 2aaqA1 GLY 170 H 0.05 0.08 0.26 -0.55 8.43 8.28 2aaqA1 GLY 170 HA2 0.06 -0.02 0.39 -0.51 4.01 3.94 2aaqA1 GLY 170 HA3 0.08 0.56 0.79 -0.51 4.01 4.92 2aaqA1 ALA 171 H 0.10 0.45 -0.27 -0.55 8.40 8.14 2aaqA1 ALA 171 HA 0.49 0.02 0.23 -0.75 4.34 4.33 2aaqA1 ALA 171 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 2aaqA1 SER 172 H 0.09 -0.00 -0.34 -0.55 8.46 7.67 2aaqA1 SER 172 HA 0.12 0.13 0.39 -0.75 4.49 4.37 2aaqA1 SER 172 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 2aaqA1 SER 172 HB3 0.05 -0.06 0.07 -0.04 3.93 3.94 2aaqA1 LEU 173 H 0.15 0.61 -0.47 -0.55 8.37 8.11 2aaqA1 LEU 173 HA 0.06 0.04 0.51 -0.75 4.35 4.20 2aaqA1 LEU 173 HB2 0.08 0.25 0.06 -0.04 1.64 1.99 2aaqA1 LEU 173 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.47 2aaqA1 LEU 173 HG 0.03 -0.13 -0.06 -0.04 1.64 1.44 2aaqA1 LEU 173 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2aaqA1 LEU 173 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 2aaqA1 GLY 174 H 0.29 0.35 -0.12 -0.55 8.43 8.40 2aaqA1 GLY 174 HA2 -0.08 0.04 0.70 -0.51 4.01 4.16 2aaqA1 GLY 174 HA3 -0.22 -0.08 0.26 -0.51 4.01 3.46 2aaqA1 ILE 175 H -0.04 0.65 0.40 -0.55 8.25 8.70 2aaqA1 ILE 175 HA 0.13 0.22 0.88 -0.75 4.18 4.66 2aaqA1 ILE 175 HB 0.08 -0.28 0.26 -0.04 1.89 1.90 2aaqA1 ILE 175 HG12 -0.02 0.13 0.05 -0.04 1.49 1.61 2aaqA1 ILE 175 HG13 0.01 -0.10 -0.13 -0.04 1.21 0.95 2aaqA1 ILE 175 HG23 0.04 0.04 -0.02 -0.04 0.93 0.95 2aaqA1 ILE 175 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.70 2aaqA1 THR 176 H 0.11 0.05 0.24 -0.55 8.28 8.13 2aaqA1 THR 176 HA 0.13 0.41 0.98 -0.75 4.39 5.15 2aaqA1 THR 176 HB 0.10 -0.10 0.27 -0.04 4.32 4.54 2aaqA1 THR 176 HG23 0.15 0.08 -0.19 -0.04 1.22 1.22 2aaqA1 SER 177 H 0.07 0.22 0.22 -0.55 8.46 8.42 2aaqA1 SER 177 HA 0.02 0.13 0.42 -0.75 4.49 4.30 2aaqA1 SER 177 HB2 0.11 0.11 0.10 -0.04 3.95 4.24 2aaqA1 SER 177 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2aaqA1 ASP 178 H 0.13 0.02 -0.21 -0.55 8.40 7.80 2aaqA1 ASP 178 HA 0.25 0.14 0.43 -0.75 4.63 4.70 2aaqA1 ASP 178 HB2 0.11 -0.05 0.06 -0.04 2.71 2.80 2aaqA1 ASP 178 HB3 0.12 0.09 -0.01 -0.04 2.70 2.86 2aaqA1 GLY 179 H 0.13 0.05 -0.27 -0.55 8.43 7.79 2aaqA1 GLY 179 HA2 0.10 0.13 0.45 -0.51 4.01 4.18 2aaqA1 GLY 179 HA3 0.09 0.01 0.32 -0.51 4.01 3.91 2aaqA1 PHE 180 H 0.18 0.34 -0.08 -0.55 8.34 8.23 2aaqA1 PHE 180 HA -0.04 0.04 0.35 -0.75 4.62 4.23 2aaqA1 PHE 180 HB2 -0.13 -0.06 0.08 -0.04 3.15 2.99 2aaqA1 PHE 180 HB3 -0.40 0.20 0.19 -0.04 3.06 3.01 2aaqA1 PHE 180 HD2 -0.91 0.01 -0.08 -0.04 7.28 6.26 2aaqA1 PHE 180 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.28 2aaqA1 PHE 180 HZ 0.10 0.01 -0.06 -0.04 7.32 7.34 2aaqA1 PHE 181 H 0.15 0.32 -0.34 -0.55 8.34 7.92 2aaqA1 PHE 181 HA 0.01 0.12 0.48 -0.75 4.62 4.47 2aaqA1 PHE 181 HB2 0.11 0.04 0.09 -0.04 3.15 3.36 2aaqA1 PHE 181 HB3 0.07 0.02 0.19 -0.04 3.06 3.30 2aaqA1 PHE 181 HD2 0.12 0.05 0.01 -0.04 7.28 7.41 2aaqA1 PHE 181 HE2 0.18 0.04 -0.26 -0.04 7.38 7.30 2aaqA1 PHE 181 HZ 0.20 -0.09 -0.15 -0.04 7.32 7.24 2aaqA1 GLN 182 H 0.11 0.55 -0.57 -0.55 8.47 8.01 2aaqA1 GLN 182 HA 0.12 0.14 0.86 -0.75 4.36 4.73 2aaqA1 GLN 182 HB2 0.08 0.06 0.15 -0.04 2.15 2.40 2aaqA1 GLN 182 HB3 0.06 -0.08 0.07 -0.04 2.02 2.04 2aaqA1 GLN 182 HG2 0.09 -0.01 0.00 -0.04 2.40 2.44 2aaqA1 GLN 182 HG3 0.13 0.10 -0.10 -0.04 2.39 2.49 2aaqA1 GLN 182 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.92 2aaqA1 GLN 182 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 2aaqA1 LEU 183 H 0.04 0.28 -0.06 -0.55 8.37 8.09 2aaqA1 LEU 183 HA -0.06 -0.07 0.43 -0.75 4.35 3.89 2aaqA1 LEU 183 HB2 -0.01 0.22 0.20 -0.04 1.64 2.00 2aaqA1 LEU 183 HB3 -0.50 0.04 0.04 -0.04 1.64 1.18 2aaqA1 LEU 183 HG -0.07 0.04 0.00 -0.04 1.64 1.58 2aaqA1 LEU 183 HD13 -0.22 0.01 0.04 -0.04 0.93 0.72 2aaqA1 LEU 183 HD23 -0.20 -0.00 0.02 -0.04 0.89 0.67 2aaqA1 GLU 184 H -0.10 0.07 0.22 -0.55 8.60 8.23 2aaqA1 GLU 184 HA 0.23 0.21 0.83 -0.75 4.29 4.80 2aaqA1 GLU 184 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 2aaqA1 GLU 184 HB3 0.04 -0.07 0.13 -0.04 1.99 2.04 2aaqA1 GLU 184 HG2 0.08 0.05 -0.06 -0.04 2.34 2.37 2aaqA1 GLU 184 HG3 0.03 0.12 0.00 -0.04 2.34 2.45 2aaqA1 GLU 185 H -0.49 0.13 0.05 -0.55 8.60 7.75 2aaqA1 GLU 185 HA -0.33 0.09 0.84 -0.75 4.29 4.14 2aaqA1 GLU 185 HB2 -0.27 0.02 -0.12 -0.04 2.09 1.69 2aaqA1 GLU 185 HB3 -0.20 0.03 0.06 -0.04 1.99 1.85 2aaqA1 GLU 185 HG2 -0.13 -0.13 -0.34 -0.04 2.34 1.70 2aaqA1 GLU 185 HG3 -0.11 0.04 -0.08 -0.04 2.34 2.16 2aaqA1 LEU 186 H -0.25 0.13 0.11 -0.55 8.37 7.81 2aaqA1 LEU 186 HA -0.83 0.17 0.65 -0.75 4.35 3.58 2aaqA1 LEU 186 HB2 0.30 -0.06 0.06 -0.04 1.64 1.90 2aaqA1 LEU 186 HB3 0.02 -0.03 0.16 -0.04 1.64 1.75 2aaqA1 LEU 186 HG -0.01 0.13 -0.49 -0.04 1.64 1.24 2aaqA1 LEU 186 HD13 0.22 -0.03 -0.07 -0.04 0.93 1.01 2aaqA1 LEU 186 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 2aaqA1 PRO 187 HA -0.15 -0.02 0.38 -0.51 4.44 4.14 2aaqA1 PRO 187 HB2 -0.10 -0.01 -0.15 -0.04 2.28 1.98 2aaqA1 PRO 187 HB3 -0.11 0.02 -0.18 -0.04 2.02 1.71 2aaqA1 PRO 187 HG2 -0.17 -0.01 -0.03 -0.04 2.03 1.78 2aaqA1 PRO 187 HG3 -0.24 0.04 -0.04 -0.04 2.03 1.74 2aaqA1 PRO 187 HD2 -0.37 0.06 0.15 -0.04 3.68 3.48 2aaqA1 PRO 187 HD3 -0.75 0.48 0.30 -0.04 3.65 3.64 2aaqA1 GLY 188 H -0.08 0.08 0.21 -0.55 8.43 8.09 2aaqA1 GLY 188 HA2 -0.03 0.16 0.44 -0.51 4.01 4.07 2aaqA1 GLY 188 HA3 -0.04 -0.00 0.39 -0.51 4.01 3.86 2aaqA1 ARG 189 H -0.05 0.01 0.04 -0.55 8.46 7.91 2aaqA1 ARG 189 HA -0.03 0.29 0.99 -0.75 4.34 4.84 2aaqA1 ARG 189 HB2 -0.03 0.03 0.10 -0.04 1.90 1.97 2aaqA1 ARG 189 HB3 -0.04 -0.19 0.45 -0.04 1.80 1.97 2aaqA1 ARG 189 HG2 -0.03 0.12 -0.16 -0.04 1.67 1.56 2aaqA1 ARG 189 HG3 -0.04 -0.08 -0.23 -0.04 1.67 1.28 2aaqA1 ARG 189 HD2 -0.03 0.32 0.18 -0.04 3.22 3.65 2aaqA1 ARG 189 HD3 -0.02 -0.05 0.06 -0.04 3.22 3.17 2aaqA1 SER 190 H -0.03 0.65 0.03 -0.55 8.46 8.56 2aaqA1 SER 190 HA -0.06 0.22 1.09 -0.75 4.49 4.99 2aaqA1 SER 190 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.77 2aaqA1 SER 190 HB3 -0.02 -0.05 -0.16 -0.04 3.93 3.66 2aaqA1 VAL 191 H -0.09 0.51 0.27 -0.55 8.24 8.37 2aaqA1 VAL 191 HA -0.08 0.26 1.01 -0.75 4.13 4.57 2aaqA1 VAL 191 HB -0.15 -0.09 0.03 -0.04 2.12 1.87 2aaqA1 VAL 191 HG13 -0.13 -0.02 -0.23 -0.04 0.97 0.55 2aaqA1 VAL 191 HG23 -0.07 0.01 -0.27 -0.04 0.95 0.58 2aaqA1 ILE 192 H -0.08 0.72 0.32 -0.55 8.25 8.66 2aaqA1 ILE 192 HA -0.14 0.22 1.12 -0.75 4.18 4.63 2aaqA1 ILE 192 HB -0.06 0.04 0.13 -0.04 1.89 1.96 2aaqA1 ILE 192 HG12 -0.08 0.00 -0.17 -0.04 1.49 1.21 2aaqA1 ILE 192 HG13 -0.06 -0.02 -0.37 -0.04 1.21 0.72 2aaqA1 ILE 192 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.65 2aaqA1 ILE 192 HD13 -0.06 -0.00 -0.25 -0.04 0.88 0.53 2aaqA1 VAL 193 H -0.13 0.67 0.35 -0.55 8.24 8.58 2aaqA1 VAL 193 HA -0.02 0.25 1.10 -0.75 4.13 4.70 2aaqA1 VAL 193 HB 0.16 -0.11 0.19 -0.04 2.12 2.32 2aaqA1 VAL 193 HG13 0.19 0.01 -0.03 -0.04 0.97 1.09 2aaqA1 VAL 193 HG23 -0.34 0.03 -0.15 -0.04 0.95 0.44 2aaqA1 GLY 194 H 0.02 0.73 0.32 -0.55 8.43 8.95 2aaqA1 GLY 194 HA2 0.05 -0.04 0.38 -0.51 4.01 3.90 2aaqA1 GLY 194 HA3 0.03 0.31 0.71 -0.51 4.01 4.55 2aaqA1 ALA 195 H 0.02 0.04 0.29 -0.55 8.40 8.19 2aaqA1 ALA 195 HA -0.01 0.30 0.83 -0.75 4.34 4.70 2aaqA1 ALA 195 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2aaqA1 GLY 196 H -0.00 0.08 0.19 -0.55 8.43 8.15 2aaqA1 GLY 196 HA2 0.06 0.14 0.57 -0.51 4.01 4.27 2aaqA1 GLY 196 HA3 0.01 0.03 0.40 -0.51 4.01 3.95 2aaqA1 TYR 197 H 0.22 0.18 0.17 -0.55 8.29 8.31 2aaqA1 TYR 197 HA -0.09 0.18 0.46 -0.75 4.56 4.35 2aaqA1 TYR 197 HB2 -0.07 0.05 0.05 -0.04 3.06 3.05 2aaqA1 TYR 197 HB3 -0.04 0.03 0.09 -0.04 2.98 3.02 2aaqA1 TYR 197 HD2 0.06 -0.01 -0.03 -0.04 7.15 7.13 2aaqA1 TYR 197 HE2 0.06 0.03 0.02 -0.04 6.85 6.91 2aaqA1 ILE 198 H -0.66 0.05 -0.04 -0.55 8.25 7.05 2aaqA1 ILE 198 HA -0.24 0.15 0.37 -0.75 4.18 3.70 2aaqA1 ILE 198 HB -0.24 -0.06 0.03 -0.04 1.89 1.58 2aaqA1 ILE 198 HG12 -0.51 0.08 0.03 -0.04 1.49 1.05 2aaqA1 ILE 198 HG13 -1.08 -0.11 0.07 -0.04 1.21 0.05 2aaqA1 ILE 198 HG23 -0.12 0.04 -0.05 -0.04 0.93 0.75 2aaqA1 ILE 198 HD13 -0.15 0.01 -0.01 -0.04 0.88 0.69 2aaqA1 ALA 199 H -0.11 -0.05 -0.53 -0.55 8.40 7.16 2aaqA1 ALA 199 HA -0.09 0.13 0.34 -0.75 4.34 3.96 2aaqA1 ALA 199 HB3 -0.04 0.08 -0.19 -0.04 1.41 1.23 2aaqA1 VAL 200 H -0.04 0.44 -0.18 -0.55 8.24 7.91 2aaqA1 VAL 200 HA -0.02 0.10 0.26 -0.75 4.13 3.72 2aaqA1 VAL 200 HB -0.02 -0.08 0.07 -0.04 2.12 2.04 2aaqA1 VAL 200 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.70 2aaqA1 VAL 200 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.77 2aaqA1 GLU 201 H 0.00 0.76 -0.21 -0.55 8.60 8.60 2aaqA1 GLU 201 HA 0.10 0.14 0.29 -0.75 4.29 4.06 2aaqA1 GLU 201 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 2aaqA1 GLU 201 HB3 0.10 0.04 -0.03 -0.04 1.99 2.06 2aaqA1 GLU 201 HG2 0.09 0.03 -0.21 -0.04 2.34 2.21 2aaqA1 GLU 201 HG3 0.15 0.18 -0.03 -0.04 2.34 2.60 2aaqA1 MET 202 H -0.13 0.42 -0.22 -0.55 8.47 7.99 2aaqA1 MET 202 HA -0.31 0.02 0.33 -0.75 4.52 3.81 2aaqA1 MET 202 HB2 -0.22 0.07 0.10 -0.04 2.15 2.05 2aaqA1 MET 202 HB3 -0.42 -0.01 -0.06 -0.04 2.03 1.50 2aaqA1 MET 202 HG2 -1.08 -0.01 0.01 -0.04 2.63 1.51 2aaqA1 MET 202 HG3 -0.35 0.19 0.12 -0.04 2.56 2.47 2aaqA1 MET 202 HE3 -0.13 0.02 -0.18 -0.04 2.10 1.77 2aaqA1 ALA 203 H -0.05 0.53 -0.22 -0.55 8.40 8.12 2aaqA1 ALA 203 HA 0.00 0.00 0.29 -0.75 4.34 3.88 2aaqA1 ALA 203 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2aaqA1 GLY 204 H 0.08 0.45 -0.35 -0.55 8.43 8.06 2aaqA1 GLY 204 HA2 0.13 0.04 0.30 -0.51 4.01 3.97 2aaqA1 GLY 204 HA3 0.30 0.02 0.27 -0.51 4.01 4.09 2aaqA1 ILE 205 H 0.18 0.43 -0.09 -0.55 8.25 8.22 2aaqA1 ILE 205 HA 0.11 0.03 0.42 -0.75 4.18 3.98 2aaqA1 ILE 205 HB 0.30 0.01 0.10 -0.04 1.89 2.25 2aaqA1 ILE 205 HG12 0.32 -0.00 -0.06 -0.04 1.49 1.71 2aaqA1 ILE 205 HG13 0.28 0.21 0.04 -0.04 1.21 1.70 2aaqA1 ILE 205 HG23 0.20 0.00 -0.13 -0.04 0.93 0.96 2aaqA1 ILE 205 HD13 0.29 -0.05 -0.19 -0.04 0.88 0.89 2aaqA1 LEU 206 H 0.19 0.53 -0.05 -0.55 8.37 8.49 2aaqA1 LEU 206 HA 0.27 -0.01 0.31 -0.75 4.35 4.17 2aaqA1 LEU 206 HB2 0.10 0.06 0.05 -0.04 1.64 1.81 2aaqA1 LEU 206 HB3 0.10 -0.01 -0.11 -0.04 1.64 1.58 2aaqA1 LEU 206 HG 0.45 0.00 0.03 -0.04 1.64 2.08 2aaqA1 LEU 206 HD13 0.12 -0.03 -0.16 -0.04 0.93 0.82 2aaqA1 LEU 206 HD23 0.26 -0.00 -0.03 -0.04 0.89 1.08 2aaqA1 SER 207 H 0.05 0.52 -0.24 -0.55 8.46 8.25 2aaqA1 SER 207 HA 0.01 0.26 0.40 -0.75 4.49 4.41 2aaqA1 SER 207 HB2 0.01 -0.11 0.05 -0.04 3.95 3.85 2aaqA1 SER 207 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97 2aaqA1 ALA 208 H -0.05 0.48 -0.14 -0.55 8.40 8.15 2aaqA1 ALA 208 HA -0.10 0.04 0.41 -0.75 4.34 3.94 2aaqA1 ALA 208 HB3 -0.26 -0.01 0.14 -0.04 1.41 1.25 2aaqA1 LEU 209 H -0.02 0.67 -0.15 -0.55 8.37 8.33 2aaqA1 LEU 209 HA -0.21 0.03 0.44 -0.75 4.35 3.87 2aaqA1 LEU 209 HB2 0.18 0.02 0.05 -0.04 1.64 1.85 2aaqA1 LEU 209 HB3 -0.12 -0.13 0.12 -0.04 1.64 1.48 2aaqA1 LEU 209 HG -0.07 0.29 0.05 -0.04 1.64 1.87 2aaqA1 LEU 209 HD13 -0.07 -0.05 -0.09 -0.04 0.93 0.68 2aaqA1 LEU 209 HD23 -0.61 -0.04 -0.23 -0.04 0.89 -0.03 2aaqA1 GLY 210 H 0.02 0.51 -0.65 -0.55 8.43 7.76 2aaqA1 GLY 210 HA2 0.05 -0.01 0.32 -0.51 4.01 3.87 2aaqA1 GLY 210 HA3 0.09 0.12 0.93 -0.51 4.01 4.65 2aaqA1 SER 211 H 0.07 0.33 -0.08 -0.55 8.46 8.23 2aaqA1 SER 211 HA 0.01 0.16 0.48 -0.75 4.49 4.39 2aaqA1 SER 211 HB2 0.02 0.01 -0.04 -0.04 3.95 3.90 2aaqA1 SER 211 HB3 0.04 -0.15 -0.26 -0.04 3.93 3.52 2aaqA1 LYS 212 H -0.01 0.70 0.40 -0.55 8.42 8.96 2aaqA1 LYS 212 HA -0.01 0.14 0.68 -0.75 4.32 4.38 2aaqA1 LYS 212 HB2 -0.01 0.06 0.25 -0.04 1.87 2.13 2aaqA1 LYS 212 HB3 -0.02 -0.13 0.37 -0.04 1.79 1.97 2aaqA1 LYS 212 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.40 2aaqA1 LYS 212 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 2aaqA1 LYS 212 HD2 -0.01 0.12 0.14 -0.04 1.69 1.91 2aaqA1 LYS 212 HD3 -0.01 -0.04 0.07 -0.04 1.68 1.66 2aaqA1 LYS 212 HE2 -0.01 0.08 0.05 -0.04 2.99 3.07 2aaqA1 LYS 212 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 2aaqA1 THR 213 H -0.01 0.37 0.20 -0.55 8.28 8.29 2aaqA1 THR 213 HA -0.02 0.23 0.89 -0.75 4.39 4.73 2aaqA1 THR 213 HB -0.00 0.05 0.05 -0.04 4.32 4.37 2aaqA1 THR 213 HG23 -0.01 -0.03 -0.17 -0.04 1.22 0.97 2aaqA1 SER 214 H -0.03 0.45 0.33 -0.55 8.46 8.66 2aaqA1 SER 214 HA -0.02 0.23 1.00 -0.75 4.49 4.94 2aaqA1 SER 214 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.03 2aaqA1 SER 214 HB3 -0.03 -0.06 -0.04 -0.04 3.93 3.76 2aaqA1 LEU 215 H -0.02 1.13 0.35 -0.55 8.37 9.28 2aaqA1 LEU 215 HA -0.04 0.20 1.01 -0.75 4.35 4.76 2aaqA1 LEU 215 HB2 -0.02 -0.00 -0.14 -0.04 1.64 1.43 2aaqA1 LEU 215 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.61 2aaqA1 LEU 215 HG -0.02 0.03 -0.28 -0.04 1.64 1.32 2aaqA1 LEU 215 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 2aaqA1 LEU 215 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.63 2aaqA1 MET 216 H -0.04 0.71 0.33 -0.55 8.47 8.92 2aaqA1 MET 216 HA -0.02 0.22 0.94 -0.75 4.52 4.91 2aaqA1 MET 216 HB2 -0.04 -0.01 -0.07 -0.04 2.15 1.99 2aaqA1 MET 216 HB3 -0.02 -0.14 0.10 -0.04 2.03 1.93 2aaqA1 MET 216 HG2 0.01 0.20 -0.35 -0.04 2.63 2.45 2aaqA1 MET 216 HG3 -0.00 0.03 -0.17 -0.04 2.56 2.38 2aaqA1 MET 216 HE3 -0.03 0.01 -0.25 -0.04 2.10 1.79 2aaqA1 ILE 217 H -0.03 0.86 0.32 -0.55 8.25 8.85 2aaqA1 ILE 217 HA -0.00 0.08 1.04 -0.75 4.18 4.54 2aaqA1 ILE 217 HB -0.03 -0.18 -0.06 -0.04 1.89 1.58 2aaqA1 ILE 217 HG12 -0.06 0.19 -0.17 -0.04 1.49 1.41 2aaqA1 ILE 217 HG13 -0.13 0.09 -0.11 -0.04 1.21 1.01 2aaqA1 ILE 217 HG23 -0.02 0.08 -0.29 -0.04 0.93 0.65 2aaqA1 ILE 217 HD13 -0.07 0.01 -0.49 -0.04 0.88 0.28 2aaqA1 ARG 218 H 0.02 0.06 0.14 -0.55 8.46 8.12 2aaqA1 ARG 218 HA -0.07 0.21 0.40 -0.75 4.34 4.12 2aaqA1 ARG 218 HB2 0.12 -0.08 0.08 -0.04 1.90 1.97 2aaqA1 ARG 218 HB3 -0.16 0.05 0.08 -0.04 1.80 1.73 2aaqA1 ARG 218 HG2 0.02 0.09 0.03 -0.04 1.67 1.76 2aaqA1 ARG 218 HG3 0.04 -0.07 0.10 -0.04 1.67 1.70 2aaqA1 ARG 218 HD2 0.05 0.01 0.03 -0.04 3.22 3.26 2aaqA1 ARG 218 HD3 0.09 -0.07 0.03 -0.04 3.22 3.24 2aaqA1 HIS 219 H -0.08 -0.02 -0.39 -0.55 8.41 7.38 2aaqA1 HIS 219 HA -0.97 0.34 0.97 -0.75 4.63 4.21 2aaqA1 HIS 219 HB2 -0.20 0.00 0.12 -0.04 3.26 3.14 2aaqA1 HIS 219 HB3 -0.30 -0.08 0.23 -0.04 3.20 3.00 2aaqA1 HIS 219 HD2 0.09 0.03 0.03 -0.04 6.97 7.08 2aaqA1 HIS 219 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 2aaqA1 ASP 220 H -0.28 0.10 0.15 -0.55 8.40 7.83 2aaqA1 ASP 220 HA -0.30 0.24 0.89 -0.75 4.63 4.71 2aaqA1 ASP 220 HB2 0.03 0.06 0.10 -0.04 2.71 2.87 2aaqA1 ASP 220 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 2aaqA1 LYS 221 H -0.09 0.09 0.07 -0.55 8.42 7.93 2aaqA1 LYS 221 HA -0.05 0.21 0.70 -0.75 4.32 4.43 2aaqA1 LYS 221 HB2 -0.04 -0.08 -0.13 -0.04 1.87 1.58 2aaqA1 LYS 221 HB3 -0.03 0.16 -0.06 -0.04 1.79 1.81 2aaqA1 LYS 221 HG2 -0.02 0.15 -0.12 -0.04 1.46 1.43 2aaqA1 LYS 221 HG3 -0.02 -0.18 -0.67 -0.04 1.46 0.55 2aaqA1 LYS 221 HD2 -0.01 -0.06 -0.13 -0.04 1.69 1.45 2aaqA1 LYS 221 HD3 -0.01 -0.03 -0.25 -0.04 1.68 1.35 2aaqA1 LYS 221 HE2 0.01 0.07 -0.05 -0.04 2.99 2.97 2aaqA1 LYS 221 HE3 0.02 0.00 -0.08 -0.04 2.99 2.88 2aaqA1 VAL 222 H -0.05 0.20 0.11 -0.55 8.24 7.96 2aaqA1 VAL 222 HA -0.04 0.10 0.79 -0.75 4.13 4.23 2aaqA1 VAL 222 HB -0.05 0.03 0.15 -0.04 2.12 2.20 2aaqA1 VAL 222 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 2aaqA1 VAL 222 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 2aaqA1 LEU 223 H -0.05 0.71 0.28 -0.55 8.37 8.77 2aaqA1 LEU 223 HA -0.00 -0.07 0.36 -0.75 4.35 3.88 2aaqA1 LEU 223 HB2 -0.22 0.16 -0.21 -0.04 1.64 1.33 2aaqA1 LEU 223 HB3 -0.60 -0.10 0.10 -0.04 1.64 1.00 2aaqA1 LEU 223 HG -0.18 0.04 -0.17 -0.04 1.64 1.29 2aaqA1 LEU 223 HD13 -0.56 0.01 -0.12 -0.04 0.93 0.22 2aaqA1 LEU 223 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.56 2aaqA1 ARG 224 H -0.00 0.10 -0.29 -0.55 8.46 7.71 2aaqA1 ARG 224 HA -0.01 0.16 0.28 -0.75 4.34 4.02 2aaqA1 ARG 224 HB2 -0.06 -0.06 -0.02 -0.04 1.90 1.72 2aaqA1 ARG 224 HB3 -0.08 0.04 0.02 -0.04 1.80 1.75 2aaqA1 ARG 224 HG2 -0.06 0.04 -0.16 -0.04 1.67 1.45 2aaqA1 ARG 224 HG3 -0.06 0.04 -0.15 -0.04 1.67 1.45 2aaqA1 ARG 224 HD2 -0.20 0.02 -0.01 -0.04 3.22 2.99 2aaqA1 ARG 224 HD3 -0.15 -0.07 0.04 -0.04 3.22 2.99 2aaqA1 SER 225 H 0.13 -0.08 -0.44 -0.55 8.46 7.53 2aaqA1 SER 225 HA 0.00 0.17 0.58 -0.75 4.49 4.48 2aaqA1 SER 225 HB2 -0.02 0.04 0.05 -0.04 3.95 3.97 2aaqA1 SER 225 HB3 0.04 -0.02 0.01 -0.04 3.93 3.93 2aaqA1 PHE 226 H 0.38 0.24 -0.28 -0.55 8.34 8.12 2aaqA1 PHE 226 HA -0.11 0.07 0.46 -0.75 4.62 4.28 2aaqA1 PHE 226 HB2 -0.06 0.29 0.07 -0.04 3.15 3.40 2aaqA1 PHE 226 HB3 -0.11 -0.12 0.09 -0.04 3.06 2.88 2aaqA1 PHE 226 HD2 -0.05 -0.07 -0.06 -0.04 7.28 7.06 2aaqA1 PHE 226 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.17 2aaqA1 PHE 226 HZ -0.14 -0.03 -0.10 -0.04 7.32 7.00 2aaqA1 ASP 227 H -0.14 0.10 0.10 -0.55 8.40 7.91 2aaqA1 ASP 227 HA -0.12 0.06 0.43 -0.75 4.63 4.25 2aaqA1 ASP 227 HB2 -0.76 0.12 0.14 -0.04 2.71 2.17 2aaqA1 ASP 227 HB3 -0.18 -0.05 0.08 -0.04 2.70 2.50 2aaqA1 SER 228 H -0.03 0.08 0.17 -0.55 8.46 8.14 2aaqA1 SER 228 HA -0.01 0.17 0.31 -0.75 4.49 4.20 2aaqA1 SER 228 HB2 -0.00 0.10 0.02 -0.04 3.95 4.02 2aaqA1 SER 228 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 2aaqA1 MET 229 H 0.01 0.02 -0.25 -0.55 8.47 7.69 2aaqA1 MET 229 HA 0.01 0.14 0.36 -0.75 4.52 4.28 2aaqA1 MET 229 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 2aaqA1 MET 229 HB3 0.04 -0.06 -0.05 -0.04 2.03 1.92 2aaqA1 MET 229 HG2 0.02 -0.02 -0.23 -0.04 2.63 2.37 2aaqA1 MET 229 HG3 0.02 0.06 -0.04 -0.04 2.56 2.56 2aaqA1 MET 229 HE3 0.06 -0.02 -0.38 -0.04 2.10 1.73 2aaqA1 ILE 230 H 0.01 0.06 -0.29 -0.55 8.25 7.49 2aaqA1 ILE 230 HA 0.00 0.06 0.29 -0.75 4.18 3.77 2aaqA1 ILE 230 HB 0.06 0.10 0.03 -0.04 1.89 2.04 2aaqA1 ILE 230 HG12 0.07 -0.09 -0.05 -0.04 1.49 1.38 2aaqA1 ILE 230 HG13 0.14 0.00 -0.01 -0.04 1.21 1.30 2aaqA1 ILE 230 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.61 2aaqA1 ILE 230 HD13 0.05 0.01 -0.21 -0.04 0.88 0.69 2aaqA1 SER 231 H 0.00 0.55 -0.22 -0.55 8.46 8.24 2aaqA1 SER 231 HA -0.06 0.04 0.25 -0.75 4.49 3.97 2aaqA1 SER 231 HB2 0.00 0.13 -0.14 -0.04 3.95 3.91 2aaqA1 SER 231 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 2aaqA1 THR 232 H -0.01 0.53 -0.22 -0.55 8.28 8.02 2aaqA1 THR 232 HA -0.01 0.04 0.38 -0.75 4.39 4.05 2aaqA1 THR 232 HB 0.00 0.04 0.11 -0.04 4.32 4.43 2aaqA1 THR 232 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2aaqA1 ASN 233 H -0.01 0.59 -0.08 -0.55 8.53 8.48 2aaqA1 ASN 233 HA -0.01 0.06 0.46 -0.75 4.76 4.51 2aaqA1 ASN 233 HB2 -0.00 0.05 0.09 -0.04 2.88 2.98 2aaqA1 ASN 233 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.80 2aaqA1 ASN 233 HD21 -0.02 0.03 -0.14 -0.04 7.03 6.86 2aaqA1 ASN 233 HD22 -0.01 -0.01 -0.19 -0.04 7.74 7.48 2aaqA1 CYS 234 H -0.03 0.81 -0.07 -0.55 8.50 8.66 2aaqA1 CYS 234 HA -0.03 0.05 0.38 -0.75 4.58 4.23 2aaqA1 CYS 234 HB2 -0.09 0.02 0.04 -0.04 2.97 2.90 2aaqA1 CYS 234 HB3 -0.08 0.05 0.01 -0.04 2.97 2.92 2aaqA1 THR 235 H -0.03 0.46 -0.22 -0.55 8.28 7.93 2aaqA1 THR 235 HA -0.02 -0.02 0.40 -0.75 4.39 3.99 2aaqA1 THR 235 HB -0.02 0.17 0.17 -0.04 4.32 4.60 2aaqA1 THR 235 HG23 -0.02 0.05 0.02 -0.04 1.22 1.23 2aaqA1 GLU 236 H -0.01 0.37 -0.23 -0.55 8.60 8.18 2aaqA1 GLU 236 HA -0.01 0.05 0.48 -0.75 4.29 4.07 2aaqA1 GLU 236 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 2aaqA1 GLU 236 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2aaqA1 GLU 236 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 2aaqA1 GLU 236 HG3 -0.00 0.22 0.13 -0.04 2.34 2.64 2aaqA1 GLU 237 H -0.01 0.56 -0.09 -0.55 8.60 8.52 2aaqA1 GLU 237 HA -0.00 0.01 0.50 -0.75 4.29 4.04 2aaqA1 GLU 237 HB2 0.01 0.01 0.19 -0.04 2.09 2.25 2aaqA1 GLU 237 HB3 0.03 0.19 0.12 -0.04 1.99 2.29 2aaqA1 GLU 237 HG2 -0.01 0.09 0.08 -0.04 2.34 2.47 2aaqA1 GLU 237 HG3 0.00 -0.07 -0.00 -0.04 2.34 2.23 2aaqA1 LEU 238 H -0.00 0.60 -0.07 -0.55 8.37 8.35 2aaqA1 LEU 238 HA 0.02 -0.00 0.32 -0.75 4.35 3.93 2aaqA1 LEU 238 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 2aaqA1 LEU 238 HB3 -0.00 0.04 -0.10 -0.04 1.64 1.53 2aaqA1 LEU 238 HG -0.01 -0.06 -0.08 -0.04 1.64 1.45 2aaqA1 LEU 238 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2aaqA1 LEU 238 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 2aaqA1 GLU 239 H -0.01 0.35 -0.31 -0.55 8.60 8.09 2aaqA1 GLU 239 HA -0.01 0.24 0.50 -0.75 4.29 4.27 2aaqA1 GLU 239 HB2 -0.01 0.09 0.22 -0.04 2.09 2.35 2aaqA1 GLU 239 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 2aaqA1 GLU 239 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 2aaqA1 GLU 239 HG3 -0.01 0.36 0.20 -0.04 2.34 2.86 2aaqA1 ASN 240 H -0.01 0.60 0.11 -0.55 8.53 8.68 2aaqA1 ASN 240 HA -0.02 -0.01 0.43 -0.75 4.76 4.41 2aaqA1 ASN 240 HB2 -0.02 0.05 0.21 -0.04 2.88 3.08 2aaqA1 ASN 240 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 2aaqA1 ASN 240 HD21 -0.01 -0.11 -0.07 -0.04 7.03 6.80 2aaqA1 ASN 240 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.61 2aaqA1 ALA 241 H -0.01 0.62 -0.25 -0.55 8.40 8.22 2aaqA1 ALA 241 HA -0.05 0.02 0.44 -0.75 4.34 3.99 2aaqA1 ALA 241 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.42 2aaqA1 GLY 242 H -0.03 0.53 -0.61 -0.55 8.43 7.78 2aaqA1 GLY 242 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 2aaqA1 GLY 242 HA3 -0.04 0.11 0.68 -0.51 4.01 4.25 2aaqA1 VAL 243 H -0.01 0.56 0.08 -0.55 8.24 8.32 2aaqA1 VAL 243 HA -0.01 0.20 0.76 -0.75 4.13 4.32 2aaqA1 VAL 243 HB -0.00 -0.01 -0.10 -0.04 2.12 1.97 2aaqA1 VAL 243 HG13 -0.01 -0.05 -0.41 -0.04 0.97 0.46 2aaqA1 VAL 243 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 2aaqA1 GLU 244 H -0.01 0.69 0.27 -0.55 8.60 9.00 2aaqA1 GLU 244 HA -0.01 0.07 0.55 -0.75 4.29 4.14 2aaqA1 GLU 244 HB2 -0.01 0.09 0.09 -0.04 2.09 2.22 2aaqA1 GLU 244 HB3 -0.02 -0.04 0.26 -0.04 1.99 2.16 2aaqA1 GLU 244 HG2 -0.01 -0.10 -0.36 -0.04 2.34 1.83 2aaqA1 GLU 244 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 2aaqA1 VAL 245 H -0.01 0.24 0.17 -0.55 8.24 8.10 2aaqA1 VAL 245 HA -0.02 0.18 0.84 -0.75 4.13 4.37 2aaqA1 VAL 245 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 2aaqA1 VAL 245 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 2aaqA1 VAL 245 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 2aaqA1 LEU 246 H -0.02 0.73 0.21 -0.55 8.37 8.75 2aaqA1 LEU 246 HA 0.01 0.09 0.61 -0.75 4.35 4.30 2aaqA1 LEU 246 HB2 -0.01 -0.13 0.11 -0.04 1.64 1.57 2aaqA1 LEU 246 HB3 0.00 0.03 -0.07 -0.04 1.64 1.56 2aaqA1 LEU 246 HG -0.01 0.05 -0.24 -0.04 1.64 1.40 2aaqA1 LEU 246 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2aaqA1 LEU 246 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 2aaqA1 LYS 247 H 0.03 0.21 0.13 -0.55 8.42 8.22 2aaqA1 LYS 247 HA -0.09 0.11 0.72 -0.75 4.32 4.31 2aaqA1 LYS 247 HB2 0.11 -0.04 0.06 -0.04 1.87 1.96 2aaqA1 LYS 247 HB3 -0.12 0.04 0.07 -0.04 1.79 1.74 2aaqA1 LYS 247 HG2 -0.07 -0.05 -0.09 -0.04 1.46 1.22 2aaqA1 LYS 247 HG3 -0.01 0.09 -0.12 -0.04 1.46 1.38 2aaqA1 LYS 247 HD2 0.05 -0.02 0.05 -0.04 1.69 1.73 2aaqA1 LYS 247 HD3 0.03 -0.06 0.09 -0.04 1.68 1.70 2aaqA1 LYS 247 HE2 -0.01 0.14 0.07 -0.04 2.99 3.14 2aaqA1 LYS 247 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2aaqA1 PHE 248 H -0.31 0.47 0.10 -0.55 8.34 8.04 2aaqA1 PHE 248 HA -0.08 0.21 0.17 -0.75 4.62 4.17 2aaqA1 PHE 248 HB2 -0.02 0.12 -0.36 -0.04 3.15 2.86 2aaqA1 PHE 248 HB3 -0.04 -0.02 -0.11 -0.04 3.06 2.85 2aaqA1 PHE 248 HD2 -0.06 0.08 -0.07 -0.04 7.28 7.19 2aaqA1 PHE 248 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 2aaqA1 PHE 248 HZ 0.06 -0.05 0.01 -0.04 7.32 7.30 2aaqA1 SER 249 H 0.01 0.52 -0.08 -0.55 8.46 8.36 2aaqA1 SER 249 HA 0.05 0.47 1.10 -0.75 4.49 5.36 2aaqA1 SER 249 HB2 0.02 -0.04 -0.23 -0.04 3.95 3.66 2aaqA1 SER 249 HB3 0.03 -0.07 -0.21 -0.04 3.93 3.64 2aaqA1 GLN 250 H 0.04 0.51 0.31 -0.55 8.47 8.78 2aaqA1 GLN 250 HA 0.07 0.09 0.74 -0.75 4.36 4.50 2aaqA1 GLN 250 HB2 0.04 -0.00 -0.06 -0.04 2.15 2.09 2aaqA1 GLN 250 HB3 0.06 0.01 -0.01 -0.04 2.02 2.04 2aaqA1 GLN 250 HG2 0.03 0.05 -0.27 -0.04 2.40 2.17 2aaqA1 GLN 250 HG3 0.03 0.02 -0.44 -0.04 2.39 1.97 2aaqA1 GLN 250 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2aaqA1 GLN 250 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.61 2aaqA1 VAL 251 H 0.16 0.12 0.08 -0.55 8.24 8.04 2aaqA1 VAL 251 HA 0.07 0.17 0.69 -0.75 4.13 4.31 2aaqA1 VAL 251 HB 0.45 -0.03 0.09 -0.04 2.12 2.60 2aaqA1 VAL 251 HG13 0.15 0.01 -0.22 -0.04 0.97 0.87 2aaqA1 VAL 251 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2aaqA1 LYS 252 H 0.06 0.56 0.45 -0.55 8.42 8.94 2aaqA1 LYS 252 HA 0.06 0.14 0.75 -0.75 4.32 4.52 2aaqA1 LYS 252 HB2 0.04 -0.05 -0.00 -0.04 1.87 1.81 2aaqA1 LYS 252 HB3 0.04 0.00 -0.01 -0.04 1.79 1.77 2aaqA1 LYS 252 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 2aaqA1 LYS 252 HG3 0.03 0.02 -0.09 -0.04 1.46 1.38 2aaqA1 LYS 252 HD2 0.04 0.04 0.12 -0.04 1.69 1.85 2aaqA1 LYS 252 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2aaqA1 LYS 252 HE2 0.02 -0.01 0.07 -0.04 2.99 3.03 2aaqA1 LYS 252 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 2aaqA1 GLU 253 H 0.07 0.37 0.24 -0.55 8.60 8.74 2aaqA1 GLU 253 HA 0.08 0.18 0.50 -0.75 4.29 4.30 2aaqA1 GLU 253 HB2 0.04 0.17 0.03 -0.04 2.09 2.29 2aaqA1 GLU 253 HB3 0.04 -0.12 -0.11 -0.04 1.99 1.75 2aaqA1 GLU 253 HG2 0.03 -0.09 -0.35 -0.04 2.34 1.89 2aaqA1 GLU 253 HG3 0.04 0.14 0.08 -0.04 2.34 2.56 2aaqA1 VAL 254 H 0.08 0.71 0.30 -0.55 8.24 8.78 2aaqA1 VAL 254 HA 0.03 0.27 1.04 -0.75 4.13 4.71 2aaqA1 VAL 254 HB 0.12 -0.04 -0.21 -0.04 2.12 1.95 2aaqA1 VAL 254 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 2aaqA1 VAL 254 HG23 0.06 -0.03 -0.29 -0.04 0.95 0.65 2aaqA1 LYS 255 H 0.01 0.49 0.30 -0.55 8.42 8.66 2aaqA1 LYS 255 HA 0.02 0.04 0.52 -0.75 4.32 4.15 2aaqA1 LYS 255 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 2aaqA1 LYS 255 HB3 0.02 0.12 0.09 -0.04 1.79 1.97 2aaqA1 LYS 255 HG2 0.02 -0.05 -0.34 -0.04 1.46 1.05 2aaqA1 LYS 255 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.25 2aaqA1 LYS 255 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 2aaqA1 LYS 255 HD3 0.02 0.03 -0.12 -0.04 1.68 1.56 2aaqA1 LYS 255 HE2 0.01 -0.01 -0.17 -0.04 2.99 2.79 2aaqA1 LYS 255 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 2aaqA1 LYS 256 H 0.01 0.12 0.18 -0.55 8.42 8.18 2aaqA1 LYS 256 HA -0.01 0.15 0.79 -0.75 4.32 4.50 2aaqA1 LYS 256 HB2 -0.00 0.16 0.10 -0.04 1.87 2.08 2aaqA1 LYS 256 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 2aaqA1 LYS 256 HG2 0.01 -0.11 0.21 -0.04 1.46 1.53 2aaqA1 LYS 256 HG3 0.00 0.01 0.12 -0.04 1.46 1.55 2aaqA1 LYS 256 HD2 0.00 0.05 0.04 -0.04 1.69 1.73 2aaqA1 LYS 256 HD3 0.01 0.01 0.06 -0.04 1.68 1.71 2aaqA1 LYS 256 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2aaqA1 LYS 256 HE3 0.01 -0.04 0.05 -0.04 2.99 2.98 2aaqA1 THR 257 H -0.01 0.37 -0.03 -0.55 8.28 8.06 2aaqA1 THR 257 HA -0.00 0.21 0.73 -0.75 4.39 4.57 2aaqA1 THR 257 HB -0.01 -0.17 0.08 -0.04 4.32 4.18 2aaqA1 THR 257 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 2aaqA1 LEU 258 H -0.01 0.10 0.07 -0.55 8.37 7.99 2aaqA1 LEU 258 HA -0.01 0.16 0.50 -0.75 4.35 4.25 2aaqA1 LEU 258 HB2 -0.01 -0.08 0.15 -0.04 1.64 1.66 2aaqA1 LEU 258 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 2aaqA1 LEU 258 HG -0.01 -0.04 0.05 -0.04 1.64 1.61 2aaqA1 LEU 258 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2aaqA1 LEU 258 HD23 -0.01 0.02 0.00 -0.04 0.89 0.87 2aaqA1 SER 259 H -0.01 0.03 -0.06 -0.55 8.46 7.86 2aaqA1 SER 259 HA -0.02 0.22 0.60 -0.75 4.49 4.54 2aaqA1 SER 259 HB2 -0.02 0.08 0.19 -0.04 3.95 4.16 2aaqA1 SER 259 HB3 -0.01 0.02 0.07 -0.04 3.93 3.96 2aaqA1 GLY 260 H -0.02 0.41 -0.76 -0.55 8.43 7.51 2aaqA1 GLY 260 HA2 -0.03 0.06 0.24 -0.51 4.01 3.77 2aaqA1 GLY 260 HA3 -0.03 0.25 0.86 -0.51 4.01 4.59 2aaqA1 LEU 261 H -0.03 0.33 0.12 -0.55 8.37 8.24 2aaqA1 LEU 261 HA -0.02 0.12 0.98 -0.75 4.35 4.68 2aaqA1 LEU 261 HB2 -0.04 0.24 -0.07 -0.04 1.64 1.72 2aaqA1 LEU 261 HB3 -0.05 -0.05 -0.20 -0.04 1.64 1.31 2aaqA1 LEU 261 HG -0.02 -0.05 -0.18 -0.04 1.64 1.35 2aaqA1 LEU 261 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2aaqA1 LEU 261 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.62 2aaqA1 GLU 262 H -0.01 0.76 0.33 -0.55 8.60 9.13 2aaqA1 GLU 262 HA -0.02 0.34 1.09 -0.75 4.29 4.95 2aaqA1 GLU 262 HB2 -0.01 -0.09 -0.06 -0.04 2.09 1.89 2aaqA1 GLU 262 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 2aaqA1 GLU 262 HG2 -0.00 -0.02 -0.55 -0.04 2.34 1.73 2aaqA1 GLU 262 HG3 -0.01 0.01 -0.28 -0.04 2.34 2.02 2aaqA1 VAL 263 H -0.03 0.90 0.33 -0.55 8.24 8.89 2aaqA1 VAL 263 HA -0.01 0.23 1.16 -0.75 4.13 4.75 2aaqA1 VAL 263 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 2aaqA1 VAL 263 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.66 2aaqA1 VAL 263 HG23 -0.09 0.00 -0.23 -0.04 0.95 0.59 2aaqA1 SER 264 H 0.02 0.82 0.38 -0.55 8.46 9.12 2aaqA1 SER 264 HA 0.01 0.31 1.04 -0.75 4.49 5.09 2aaqA1 SER 264 HB2 0.03 -0.06 0.20 -0.04 3.95 4.08 2aaqA1 SER 264 HB3 0.02 0.01 0.01 -0.04 3.93 3.92 2aaqA1 MET 265 H 0.01 0.70 0.43 -0.55 8.47 9.06 2aaqA1 MET 265 HA 0.03 0.14 1.24 -0.75 4.52 5.18 2aaqA1 MET 265 HB2 0.02 0.02 -0.10 -0.04 2.15 2.05 2aaqA1 MET 265 HB3 0.01 -0.07 -0.25 -0.04 2.03 1.67 2aaqA1 MET 265 HG2 0.00 0.07 -0.03 -0.04 2.63 2.63 2aaqA1 MET 265 HG3 0.01 -0.01 -0.29 -0.04 2.56 2.24 2aaqA1 MET 265 HE3 0.01 0.01 -0.19 -0.04 2.10 1.89 2aaqA1 VAL 266 H 0.03 0.50 0.37 -0.55 8.24 8.60 2aaqA1 VAL 266 HA 0.02 0.36 1.08 -0.75 4.13 4.84 2aaqA1 VAL 266 HB 0.02 -0.03 -0.03 -0.04 2.12 2.04 2aaqA1 VAL 266 HG13 0.03 0.02 0.04 -0.04 0.97 1.01 2aaqA1 VAL 266 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2aaqA1 THR 267 H 0.02 0.60 0.36 -0.55 8.28 8.71 2aaqA1 THR 267 HA 0.06 0.39 1.09 -0.75 4.39 5.18 2aaqA1 THR 267 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 2aaqA1 THR 267 HG23 0.06 0.03 -0.15 -0.04 1.22 1.13 2aaqA1 ALA 268 H 0.08 0.91 0.24 -0.55 8.40 9.09 2aaqA1 ALA 268 HA -0.03 0.16 0.89 -0.75 4.34 4.60 2aaqA1 ALA 268 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.36 2aaqA1 VAL 269 H -0.08 0.21 -0.20 -0.55 8.24 7.62 2aaqA1 VAL 269 HA -0.83 0.12 0.63 -0.75 4.13 3.30 2aaqA1 VAL 269 HB -0.09 -0.02 0.00 -0.04 2.12 1.97 2aaqA1 VAL 269 HG13 -0.16 0.03 -0.21 -0.04 0.97 0.59 2aaqA1 VAL 269 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.87 2aaqA1 PRO 270 HA -0.16 0.01 0.40 -0.51 4.44 4.18 2aaqA1 PRO 270 HB2 -0.12 0.01 0.02 -0.04 2.28 2.14 2aaqA1 PRO 270 HB3 -0.18 0.02 0.13 -0.04 2.02 1.95 2aaqA1 PRO 270 HG2 -0.26 0.03 0.07 -0.04 2.03 1.84 2aaqA1 PRO 270 HG3 -0.27 -0.01 0.08 -0.04 2.03 1.79 2aaqA1 PRO 270 HD2 -1.45 0.05 0.21 -0.04 3.68 2.45 2aaqA1 PRO 270 HD3 -1.19 0.19 0.26 -0.04 3.65 2.87 2aaqA1 GLY 271 H -0.08 0.12 0.19 -0.55 8.43 8.11 2aaqA1 GLY 271 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.76 2aaqA1 GLY 271 HA3 -0.06 0.11 0.60 -0.51 4.01 4.15 2aaqA1 ARG 272 H -0.09 0.51 -0.11 -0.55 8.46 8.21 2aaqA1 ARG 272 HA -0.04 0.08 0.77 -0.75 4.34 4.40 2aaqA1 ARG 272 HB2 -0.07 0.08 -0.04 -0.04 1.90 1.83 2aaqA1 ARG 272 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.78 2aaqA1 ARG 272 HG2 -0.03 0.01 -0.10 -0.04 1.67 1.51 2aaqA1 ARG 272 HG3 -0.06 0.01 -0.57 -0.04 1.67 1.01 2aaqA1 ARG 272 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.03 2aaqA1 ARG 272 HD3 -0.04 -0.03 -0.10 -0.04 3.22 3.01 2aaqA1 LEU 273 H -0.03 0.09 0.14 -0.55 8.37 8.03 2aaqA1 LEU 273 HA -0.03 0.10 0.69 -0.75 4.35 4.36 2aaqA1 LEU 273 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.70 2aaqA1 LEU 273 HB3 -0.01 0.09 0.09 -0.04 1.64 1.77 2aaqA1 LEU 273 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 2aaqA1 LEU 273 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2aaqA1 LEU 273 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 2aaqA1 PRO 274 HA -0.01 0.39 0.60 -0.51 4.44 4.90 2aaqA1 PRO 274 HB2 -0.00 -0.04 -0.02 -0.04 2.28 2.17 2aaqA1 PRO 274 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.02 2aaqA1 PRO 274 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2aaqA1 PRO 274 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2aaqA1 PRO 274 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 2aaqA1 PRO 274 HD3 -0.02 0.13 0.26 -0.04 3.65 3.98 2aaqA1 VAL 275 H 0.00 0.27 0.32 -0.55 8.24 8.28 2aaqA1 VAL 275 HA 0.00 0.07 0.70 -0.75 4.13 4.15 2aaqA1 VAL 275 HB 0.00 0.04 0.01 -0.04 2.12 2.14 2aaqA1 VAL 275 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.80 2aaqA1 VAL 275 HG23 0.01 0.01 0.03 -0.04 0.95 0.95 2aaqA1 MET 276 H 0.00 0.15 0.19 -0.55 8.47 8.26 2aaqA1 MET 276 HA 0.01 0.29 0.96 -0.75 4.52 5.03 2aaqA1 MET 276 HB2 0.01 -0.03 0.13 -0.04 2.15 2.21 2aaqA1 MET 276 HB3 0.01 -0.00 -0.06 -0.04 2.03 1.94 2aaqA1 MET 276 HG2 0.01 -0.04 -0.09 -0.04 2.63 2.47 2aaqA1 MET 276 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.48 2aaqA1 MET 276 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.97 2aaqA1 THR 277 H 0.01 0.57 0.39 -0.55 8.28 8.70 2aaqA1 THR 277 HA 0.00 0.13 0.81 -0.75 4.39 4.57 2aaqA1 THR 277 HB 0.00 -0.03 -0.01 -0.04 4.32 4.25 2aaqA1 THR 277 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 2aaqA1 MET 278 H -0.00 0.21 0.13 -0.55 8.47 8.26 2aaqA1 MET 278 HA -0.00 0.18 0.85 -0.75 4.52 4.79 2aaqA1 MET 278 HB2 -0.00 0.01 0.10 -0.04 2.15 2.21 2aaqA1 MET 278 HB3 -0.00 -0.01 -0.10 -0.04 2.03 1.88 2aaqA1 MET 278 HG2 0.00 -0.02 -0.07 -0.04 2.63 2.50 2aaqA1 MET 278 HG3 0.00 0.01 -0.06 -0.04 2.56 2.47 2aaqA1 MET 278 HE3 0.01 0.01 -0.24 -0.04 2.10 1.84 2aaqA1 ILE 279 H -0.01 0.99 0.31 -0.55 8.25 9.00 2aaqA1 ILE 279 HA -0.02 0.21 0.85 -0.75 4.18 4.48 2aaqA1 ILE 279 HB -0.03 -0.11 0.21 -0.04 1.89 1.91 2aaqA1 ILE 279 HG12 -0.02 0.05 -0.15 -0.04 1.49 1.34 2aaqA1 ILE 279 HG13 -0.01 0.04 -0.17 -0.04 1.21 1.02 2aaqA1 ILE 279 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.74 2aaqA1 ILE 279 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.67 2aaqA1 PRO 280 HA -0.02 0.11 0.81 -0.51 4.44 4.83 2aaqA1 PRO 280 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 2aaqA1 PRO 280 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 2aaqA1 PRO 280 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 2aaqA1 PRO 280 HG3 -0.01 0.04 0.02 -0.04 2.03 2.03 2aaqA1 PRO 280 HD2 -0.01 0.11 0.24 -0.04 3.68 3.97 2aaqA1 PRO 280 HD3 -0.01 0.41 0.07 -0.04 3.65 4.08 2aaqA1 ASP 281 H -0.02 0.02 0.06 -0.55 8.40 7.91 2aaqA1 ASP 281 HA -0.02 0.15 0.30 -0.75 4.63 4.30 2aaqA1 ASP 281 HB2 -0.02 0.14 0.05 -0.04 2.71 2.83 2aaqA1 ASP 281 HB3 -0.02 0.02 0.19 -0.04 2.70 2.84 2aaqA1 VAL 282 H -0.04 0.53 -0.14 -0.55 8.24 8.05 2aaqA1 VAL 282 HA -0.05 0.14 0.56 -0.75 4.13 4.03 2aaqA1 VAL 282 HB -0.06 -0.09 -0.05 -0.04 2.12 1.88 2aaqA1 VAL 282 HG13 -0.09 -0.07 -0.31 -0.04 0.97 0.46 2aaqA1 VAL 282 HG23 -0.05 0.03 -0.27 -0.04 0.95 0.62 2aaqA1 ASP 283 H -0.05 0.40 0.37 -0.55 8.40 8.57 2aaqA1 ASP 283 HA -0.05 0.07 0.53 -0.75 4.63 4.42 2aaqA1 ASP 283 HB2 -0.07 0.03 0.14 -0.04 2.71 2.77 2aaqA1 ASP 283 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.73 2aaqA1 CYS 284 H -0.07 0.19 -0.24 -0.55 8.50 7.82 2aaqA1 CYS 284 HA -0.08 -0.00 0.15 -0.75 4.58 3.90 2aaqA1 CYS 284 HB2 -0.07 0.03 0.26 -0.04 2.97 3.15 2aaqA1 CYS 284 HB3 -0.09 0.17 0.02 -0.04 2.97 3.03 2aaqA1 LEU 285 H -0.13 0.22 0.10 -0.55 8.37 8.01 2aaqA1 LEU 285 HA -0.22 0.32 0.90 -0.75 4.35 4.60 2aaqA1 LEU 285 HB2 -0.24 -0.00 -0.06 -0.04 1.64 1.30 2aaqA1 LEU 285 HB3 -0.29 -0.03 0.06 -0.04 1.64 1.34 2aaqA1 LEU 285 HG -1.01 -0.02 -0.31 -0.04 1.64 0.25 2aaqA1 LEU 285 HD13 -0.41 0.06 -0.14 -0.04 0.93 0.40 2aaqA1 LEU 285 HD23 -0.62 -0.01 -0.13 -0.04 0.89 0.09 2aaqA1 LEU 286 H -0.25 0.75 0.42 -0.55 8.37 8.75 2aaqA1 LEU 286 HA -0.13 0.26 0.99 -0.75 4.35 4.72 2aaqA1 LEU 286 HB2 -0.09 -0.04 0.05 -0.04 1.64 1.52 2aaqA1 LEU 286 HB3 -0.04 -0.07 -0.19 -0.04 1.64 1.30 2aaqA1 LEU 286 HG -0.01 0.02 -0.35 -0.04 1.64 1.26 2aaqA1 LEU 286 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.61 2aaqA1 LEU 286 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.78 2aaqA1 TRP 287 H 0.08 1.08 0.38 -0.55 7.97 8.96 2aaqA1 TRP 287 HA -0.02 0.05 0.79 -0.75 4.62 4.69 2aaqA1 TRP 287 HB2 -0.01 0.01 0.18 -0.04 3.23 3.37 2aaqA1 TRP 287 HB3 -0.02 -0.01 0.13 -0.04 3.23 3.29 2aaqA1 TRP 287 HD1 -0.01 0.12 -0.20 -0.04 7.22 7.09 2aaqA1 TRP 287 HE1 -0.01 0.43 0.16 -0.04 10.20 10.74 2aaqA1 TRP 287 HE3 -0.02 -0.04 0.07 -0.04 7.59 7.56 2aaqA1 TRP 287 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.32 2aaqA1 TRP 287 HZ3 -0.01 -0.05 -0.00 -0.04 7.13 7.03 2aaqA1 TRP 287 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.10 2aaqA1 ALA 288 H 0.17 0.83 0.28 -0.55 8.40 9.13 2aaqA1 ALA 288 HA 0.05 0.04 0.76 -0.75 4.34 4.43 2aaqA1 ALA 288 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.25 2aaqA1 ILE 289 H 0.11 0.31 0.04 -0.55 8.25 8.16 2aaqA1 ILE 289 HA 0.06 0.07 1.03 -0.75 4.18 4.58 2aaqA1 ILE 289 HB 0.04 0.00 0.19 -0.04 1.89 2.08 2aaqA1 ILE 289 HG12 0.04 0.08 0.06 -0.04 1.49 1.64 2aaqA1 ILE 289 HG13 -0.03 -0.01 -0.22 -0.04 1.21 0.90 2aaqA1 ILE 289 HG23 0.21 -0.01 -0.06 -0.04 0.93 1.03 2aaqA1 ILE 289 HD13 -0.19 -0.00 -0.12 -0.04 0.88 0.53 2aaqA1 GLY 290 H 0.02 0.04 -0.06 -0.55 8.43 7.87 2aaqA1 GLY 290 HA2 0.02 -0.07 0.33 -0.51 4.01 3.78 2aaqA1 GLY 290 HA3 0.02 0.32 0.90 -0.51 4.01 4.73 2aaqA1 ARG 291 H 0.05 0.20 0.20 -0.55 8.46 8.35 2aaqA1 ARG 291 HA 0.02 0.24 1.04 -0.75 4.34 4.89 2aaqA1 ARG 291 HB2 0.07 0.00 0.02 -0.04 1.90 1.95 2aaqA1 ARG 291 HB3 0.05 -0.03 -0.04 -0.04 1.80 1.73 2aaqA1 ARG 291 HG2 0.01 -0.14 -0.24 -0.04 1.67 1.25 2aaqA1 ARG 291 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.59 2aaqA1 ARG 291 HD2 0.02 0.08 -0.25 -0.04 3.22 3.04 2aaqA1 ARG 291 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.05 2aaqA1 VAL 292 H 0.01 0.88 0.34 -0.55 8.24 8.92 2aaqA1 VAL 292 HA -0.03 0.27 0.97 -0.75 4.13 4.59 2aaqA1 VAL 292 HB -0.02 -0.03 -0.01 -0.04 2.12 2.02 2aaqA1 VAL 292 HG13 -0.05 0.07 -0.07 -0.04 0.97 0.88 2aaqA1 VAL 292 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 2aaqA1 PRO 293 HA 0.04 -0.04 0.48 -0.51 4.44 4.41 2aaqA1 PRO 293 HB2 0.00 0.11 -0.19 -0.04 2.28 2.16 2aaqA1 PRO 293 HB3 0.13 0.02 -0.08 -0.04 2.02 2.05 2aaqA1 PRO 293 HG2 -0.19 0.05 -0.04 -0.04 2.03 1.82 2aaqA1 PRO 293 HG3 -0.68 -0.06 -0.34 -0.04 2.03 0.90 2aaqA1 PRO 293 HD2 -0.20 0.24 0.25 -0.04 3.68 3.92 2aaqA1 PRO 293 HD3 -0.17 0.11 0.06 -0.04 3.65 3.60 2aaqA1 ASN 294 H 0.02 0.59 0.27 -0.55 8.53 8.87 2aaqA1 ASN 294 HA 0.02 0.06 0.66 -0.75 4.76 4.74 2aaqA1 ASN 294 HB2 0.01 0.06 0.23 -0.04 2.88 3.14 2aaqA1 ASN 294 HB3 0.03 -0.06 0.06 -0.04 2.79 2.79 2aaqA1 ASN 294 HD21 -0.01 0.09 -0.05 -0.04 7.03 7.02 2aaqA1 ASN 294 HD22 -0.01 0.43 0.12 -0.04 7.74 8.24 2aaqA1 THR 295 H 0.02 0.17 0.18 -0.55 8.28 8.09 2aaqA1 THR 295 HA 0.05 0.19 0.88 -0.75 4.39 4.76 2aaqA1 THR 295 HB 0.03 -0.04 0.04 -0.04 4.32 4.32 2aaqA1 THR 295 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.01 2aaqA1 LYS 296 H 0.03 0.06 0.19 -0.55 8.42 8.15 2aaqA1 LYS 296 HA 0.03 0.11 0.37 -0.75 4.32 4.07 2aaqA1 LYS 296 HB2 0.03 -0.01 0.10 -0.04 1.87 1.94 2aaqA1 LYS 296 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 2aaqA1 LYS 296 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 2aaqA1 LYS 296 HG3 0.00 -0.00 0.12 -0.04 1.46 1.54 2aaqA1 LYS 296 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2aaqA1 LYS 296 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2aaqA1 LYS 296 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2aaqA1 LYS 296 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2aaqA1 ASP 297 H 0.10 0.04 -0.53 -0.55 8.40 7.47 2aaqA1 ASP 297 HA 0.10 0.27 0.98 -0.75 4.63 5.22 2aaqA1 ASP 297 HB2 0.36 -0.00 -0.06 -0.04 2.71 2.97 2aaqA1 ASP 297 HB3 0.18 0.06 0.10 -0.04 2.70 3.00 2aaqA1 LEU 298 H 0.10 0.46 -0.05 -0.55 8.37 8.33 2aaqA1 LEU 298 HA 0.06 0.25 0.72 -0.75 4.35 4.63 2aaqA1 LEU 298 HB2 0.13 0.07 0.16 -0.04 1.64 1.95 2aaqA1 LEU 298 HB3 0.27 -0.01 0.10 -0.04 1.64 1.96 2aaqA1 LEU 298 HG 0.05 -0.14 0.01 -0.04 1.64 1.52 2aaqA1 LEU 298 HD13 0.11 0.00 0.14 -0.04 0.93 1.13 2aaqA1 LEU 298 HD23 -0.07 0.07 0.07 -0.04 0.89 0.92 2aaqA1 SER 299 H 0.09 0.06 -0.28 -0.55 8.46 7.79 2aaqA1 SER 299 HA 0.06 -0.03 0.26 -0.75 4.49 4.03 2aaqA1 SER 299 HB2 0.07 -0.05 0.11 -0.04 3.95 4.04 2aaqA1 SER 299 HB3 0.08 -0.01 -0.12 -0.04 3.93 3.83 2aaqA1 LEU 300 H 0.06 0.08 -0.09 -0.55 8.37 7.87 2aaqA1 LEU 300 HA -0.06 0.18 0.35 -0.75 4.35 4.06 2aaqA1 LEU 300 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 2aaqA1 LEU 300 HB3 -0.09 0.05 -0.02 -0.04 1.64 1.53 2aaqA1 LEU 300 HG 0.07 -0.07 0.02 -0.04 1.64 1.62 2aaqA1 LEU 300 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 2aaqA1 LEU 300 HD23 0.07 0.02 -0.02 -0.04 0.89 0.91 2aaqA1 ASN 301 H -0.00 0.08 -0.07 -0.55 8.53 8.00 2aaqA1 ASN 301 HA -0.03 0.05 0.35 -0.75 4.76 4.37 2aaqA1 ASN 301 HB2 -0.00 0.07 -0.05 -0.04 2.88 2.85 2aaqA1 ASN 301 HB3 -0.01 0.03 0.06 -0.04 2.79 2.84 2aaqA1 ASN 301 HD21 0.02 0.02 -0.07 -0.04 7.03 6.97 2aaqA1 ASN 301 HD22 0.01 0.06 -0.16 -0.04 7.74 7.61 2aaqA1 LYS 302 H 0.01 0.18 -0.66 -0.55 8.42 7.40 2aaqA1 LYS 302 HA 0.01 -0.04 0.30 -0.75 4.32 3.83 2aaqA1 LYS 302 HB2 0.06 0.35 0.04 -0.04 1.87 2.28 2aaqA1 LYS 302 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 2aaqA1 LYS 302 HG2 0.03 -0.11 -0.02 -0.04 1.46 1.32 2aaqA1 LYS 302 HG3 0.04 -0.17 -0.01 -0.04 1.46 1.28 2aaqA1 LYS 302 HD2 0.05 -0.15 -0.01 -0.04 1.69 1.54 2aaqA1 LYS 302 HD3 0.07 0.38 0.08 -0.04 1.68 2.17 2aaqA1 LYS 302 HE2 0.05 0.13 -0.61 -0.04 2.99 2.52 2aaqA1 LYS 302 HE3 0.03 -0.07 -0.06 -0.04 2.99 2.85 2aaqA1 LEU 303 H -0.06 0.07 -0.70 -0.55 8.37 7.13 2aaqA1 LEU 303 HA -0.04 0.17 0.69 -0.75 4.35 4.41 2aaqA1 LEU 303 HB2 -0.24 -0.02 0.02 -0.04 1.64 1.35 2aaqA1 LEU 303 HB3 -0.15 -0.08 0.06 -0.04 1.64 1.43 2aaqA1 LEU 303 HG 0.00 0.08 -0.23 -0.04 1.64 1.44 2aaqA1 LEU 303 HD13 -0.11 -0.04 -0.04 -0.04 0.93 0.71 2aaqA1 LEU 303 HD23 0.00 0.13 0.15 -0.04 0.89 1.13 2aaqA1 GLY 304 H -0.06 0.16 0.08 -0.55 8.43 8.06 2aaqA1 GLY 304 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.73 2aaqA1 GLY 304 HA3 -0.05 0.11 0.48 -0.51 4.01 4.04 2aaqA1 ILE 305 H -0.13 0.19 -0.33 -0.55 8.25 7.42 2aaqA1 ILE 305 HA -0.11 -0.01 0.33 -0.75 4.18 3.64 2aaqA1 ILE 305 HB -0.16 -0.14 -0.01 -0.04 1.89 1.54 2aaqA1 ILE 305 HG12 -0.30 0.05 -0.08 -0.04 1.49 1.12 2aaqA1 ILE 305 HG13 -0.31 0.05 -0.09 -0.04 1.21 0.82 2aaqA1 ILE 305 HG23 -0.12 0.02 -0.07 -0.04 0.93 0.73 2aaqA1 ILE 305 HD13 -0.94 -0.01 -0.02 -0.04 0.88 -0.13 2aaqA1 GLN 306 H -0.05 0.00 0.23 -0.55 8.47 8.11 2aaqA1 GLN 306 HA -0.02 0.09 0.43 -0.75 4.36 4.10 2aaqA1 GLN 306 HB2 -0.02 0.09 0.18 -0.04 2.15 2.36 2aaqA1 GLN 306 HB3 -0.01 -0.09 0.10 -0.04 2.02 1.98 2aaqA1 GLN 306 HG2 -0.00 -0.00 -0.05 -0.04 2.40 2.30 2aaqA1 GLN 306 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 2aaqA1 GLN 306 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 2aaqA1 GLN 306 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2aaqA1 THR 307 H -0.01 0.31 0.24 -0.55 8.28 8.27 2aaqA1 THR 307 HA 0.02 0.19 0.75 -0.75 4.39 4.59 2aaqA1 THR 307 HB 0.00 -0.03 -0.19 -0.04 4.32 4.06 2aaqA1 THR 307 HG23 0.00 -0.01 -0.38 -0.04 1.22 0.79 2aaqA1 ASP 308 H 0.05 0.37 0.10 -0.55 8.40 8.37 2aaqA1 ASP 308 HA 0.02 0.19 0.67 -0.75 4.63 4.76 2aaqA1 ASP 308 HB2 0.05 -0.02 0.18 -0.04 2.71 2.87 2aaqA1 ASP 308 HB3 0.06 0.11 0.05 -0.04 2.70 2.87 2aaqA1 ASP 309 H 0.02 0.16 0.16 -0.55 8.40 8.18 2aaqA1 ASP 309 HA -0.01 0.19 0.44 -0.75 4.63 4.50 2aaqA1 ASP 309 HB2 -0.00 0.05 0.06 -0.04 2.71 2.77 2aaqA1 ASP 309 HB3 0.00 0.05 0.11 -0.04 2.70 2.83 2aaqA1 LYS 310 H 0.01 0.01 -0.19 -0.55 8.42 7.70 2aaqA1 LYS 310 HA -0.06 0.18 0.58 -0.75 4.32 4.27 2aaqA1 LYS 310 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.79 2aaqA1 LYS 310 HB3 -0.12 0.05 0.14 -0.04 1.79 1.82 2aaqA1 LYS 310 HG2 0.01 0.07 -0.01 -0.04 1.46 1.48 2aaqA1 LYS 310 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 2aaqA1 LYS 310 HD2 0.17 -0.01 0.03 -0.04 1.69 1.84 2aaqA1 LYS 310 HD3 0.09 0.02 0.04 -0.04 1.68 1.79 2aaqA1 LYS 310 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2aaqA1 LYS 310 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 2aaqA1 GLY 311 H -0.07 0.26 -0.58 -0.55 8.43 7.49 2aaqA1 GLY 311 HA2 -0.06 0.09 0.19 -0.51 4.01 3.72 2aaqA1 GLY 311 HA3 -0.13 0.17 0.75 -0.51 4.01 4.29 2aaqA1 HIS 312 H -0.29 -0.07 -0.19 -0.55 8.41 7.31 2aaqA1 HIS 312 HA 0.01 0.22 0.44 -0.75 4.63 4.54 2aaqA1 HIS 312 HB2 -0.00 -0.13 -0.10 -0.04 3.26 2.99 2aaqA1 HIS 312 HB3 0.01 0.15 -0.20 -0.04 3.20 3.11 2aaqA1 HIS 312 HD2 0.02 0.06 -0.22 -0.04 6.97 6.79 2aaqA1 HIS 312 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2aaqA1 ILE 313 H 0.11 0.32 0.14 -0.55 8.25 8.27 2aaqA1 ILE 313 HA 0.03 0.25 0.70 -0.75 4.18 4.41 2aaqA1 ILE 313 HB 0.06 -0.13 -0.04 -0.04 1.89 1.74 2aaqA1 ILE 313 HG12 0.03 0.10 -0.04 -0.04 1.49 1.55 2aaqA1 ILE 313 HG13 0.06 -0.04 -0.00 -0.04 1.21 1.19 2aaqA1 ILE 313 HG23 0.03 0.06 -0.16 -0.04 0.93 0.82 2aaqA1 ILE 313 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.87 2aaqA1 ILE 314 H 0.02 0.36 0.04 -0.55 8.25 8.12 2aaqA1 ILE 314 HA 0.01 0.06 0.50 -0.75 4.18 4.00 2aaqA1 ILE 314 HB 0.00 -0.04 -0.06 -0.04 1.89 1.75 2aaqA1 ILE 314 HG12 0.01 0.04 -0.38 -0.04 1.49 1.12 2aaqA1 ILE 314 HG13 0.01 0.02 -0.23 -0.04 1.21 0.97 2aaqA1 ILE 314 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.82 2aaqA1 ILE 314 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.60 2aaqA1 VAL 315 H -0.01 0.22 0.19 -0.55 8.24 8.09 2aaqA1 VAL 315 HA 0.03 0.50 0.71 -0.75 4.13 4.62 2aaqA1 VAL 315 HB 0.05 -0.15 0.05 -0.04 2.12 2.04 2aaqA1 VAL 315 HG13 0.07 0.05 -0.53 -0.04 0.97 0.52 2aaqA1 VAL 315 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 2aaqA1 ASP 316 H 0.07 0.19 0.22 -0.55 8.40 8.33 2aaqA1 ASP 316 HA -0.00 0.22 0.82 -0.75 4.63 4.91 2aaqA1 ASP 316 HB2 0.09 -0.06 0.20 -0.04 2.71 2.90 2aaqA1 ASP 316 HB3 0.07 0.12 0.06 -0.04 2.70 2.91 2aaqA1 GLU 317 H -0.06 0.20 0.16 -0.55 8.60 8.35 2aaqA1 GLU 317 HA -0.15 0.08 0.37 -0.75 4.29 3.83 2aaqA1 GLU 317 HB2 -0.45 0.08 0.07 -0.04 2.09 1.75 2aaqA1 GLU 317 HB3 -0.19 0.00 0.14 -0.04 1.99 1.90 2aaqA1 GLU 317 HG2 -0.09 -0.06 0.13 -0.04 2.34 2.27 2aaqA1 GLU 317 HG3 -0.77 0.03 -0.04 -0.04 2.34 1.52 2aaqA1 PHE 318 H 0.08 -0.08 -0.62 -0.55 8.34 7.17 2aaqA1 PHE 318 HA 0.06 0.26 0.82 -0.75 4.62 5.01 2aaqA1 PHE 318 HB2 0.06 -0.09 -0.00 -0.04 3.15 3.08 2aaqA1 PHE 318 HB3 0.04 0.08 0.10 -0.04 3.06 3.25 2aaqA1 PHE 318 HD2 0.02 0.03 -0.10 -0.04 7.28 7.20 2aaqA1 PHE 318 HE2 0.02 0.01 -0.19 -0.04 7.38 7.18 2aaqA1 PHE 318 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2aaqA1 GLN 319 H 0.09 0.61 -0.13 -0.55 8.47 8.49 2aaqA1 GLN 319 HA 0.11 0.07 0.35 -0.75 4.36 4.13 2aaqA1 GLN 319 HB2 0.16 0.20 0.19 -0.04 2.15 2.66 2aaqA1 GLN 319 HB3 0.15 0.05 0.18 -0.04 2.02 2.37 2aaqA1 GLN 319 HG2 0.12 -0.02 -0.48 -0.04 2.40 1.98 2aaqA1 GLN 319 HG3 0.12 -0.03 -0.11 -0.04 2.39 2.33 2aaqA1 GLN 319 HE21 0.09 -0.14 0.08 -0.04 6.97 6.96 2aaqA1 GLN 319 HE22 0.11 0.39 0.28 -0.04 7.69 8.43 2aaqA1 ASN 320 H 0.19 -0.14 -0.22 -0.55 8.53 7.82 2aaqA1 ASN 320 HA 0.24 0.18 0.72 -0.75 4.76 5.15 2aaqA1 ASN 320 HB2 0.15 -0.22 0.09 -0.04 2.88 2.86 2aaqA1 ASN 320 HB3 0.07 0.22 -0.00 -0.04 2.79 3.04 2aaqA1 ASN 320 HD21 0.10 0.07 -0.04 -0.04 7.03 7.12 2aaqA1 ASN 320 HD22 0.25 -0.16 -0.03 -0.04 7.74 7.75 2aaqA1 THR 321 H -0.06 0.72 0.44 -0.55 8.28 8.83 2aaqA1 THR 321 HA 0.01 0.36 0.68 -0.75 4.39 4.68 2aaqA1 THR 321 HB -0.06 -0.16 0.18 -0.04 4.32 4.24 2aaqA1 THR 321 HG23 0.00 -0.00 -0.22 -0.04 1.22 0.96 2aaqA1 ASN 322 H -0.04 0.10 0.16 -0.55 8.53 8.21 2aaqA1 ASN 322 HA -0.02 0.10 0.43 -0.75 4.76 4.51 2aaqA1 ASN 322 HB2 -0.02 0.03 0.19 -0.04 2.88 3.04 2aaqA1 ASN 322 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 2aaqA1 ASN 322 HD21 -0.05 1.10 0.24 -0.04 7.03 8.29 2aaqA1 ASN 322 HD22 -0.03 -0.09 0.09 -0.04 7.74 7.67 2aaqA1 VAL 323 H -0.08 0.06 -0.78 -0.55 8.24 6.88 2aaqA1 VAL 323 HA -0.06 0.14 0.88 -0.75 4.13 4.34 2aaqA1 VAL 323 HB -0.13 -0.09 -0.01 -0.04 2.12 1.85 2aaqA1 VAL 323 HG13 -0.09 0.08 -0.10 -0.04 0.97 0.82 2aaqA1 VAL 323 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.50 2aaqA1 LYS 324 H -0.05 0.12 0.11 -0.55 8.42 8.04 2aaqA1 LYS 324 HA -0.08 -0.01 0.41 -0.75 4.32 3.89 2aaqA1 LYS 324 HB2 -0.03 0.02 0.14 -0.04 1.87 1.96 2aaqA1 LYS 324 HB3 -0.02 0.06 0.03 -0.04 1.79 1.82 2aaqA1 LYS 324 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.47 2aaqA1 LYS 324 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.47 2aaqA1 LYS 324 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2aaqA1 LYS 324 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 2aaqA1 LYS 324 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 2aaqA1 LYS 324 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 2aaqA1 GLY 325 H -0.10 0.06 0.24 -0.55 8.43 8.08 2aaqA1 GLY 325 HA2 0.02 0.05 0.55 -0.51 4.01 4.12 2aaqA1 GLY 325 HA3 -0.05 0.17 0.59 -0.51 4.01 4.21 2aaqA1 ILE 326 H -0.46 0.26 -0.16 -0.55 8.25 7.34 2aaqA1 ILE 326 HA -0.16 0.29 1.09 -0.75 4.18 4.64 2aaqA1 ILE 326 HB -0.17 0.03 0.08 -0.04 1.89 1.79 2aaqA1 ILE 326 HG12 0.07 0.05 -0.08 -0.04 1.49 1.49 2aaqA1 ILE 326 HG13 -0.08 0.13 -0.53 -0.04 1.21 0.69 2aaqA1 ILE 326 HG23 -0.04 -0.03 -0.07 -0.04 0.93 0.75 2aaqA1 ILE 326 HD13 -0.20 -0.03 -0.08 -0.04 0.88 0.53 2aaqA1 TYR 327 H 0.14 0.68 0.43 -0.55 8.29 9.00 2aaqA1 TYR 327 HA 0.08 0.13 1.11 -0.75 4.56 5.12 2aaqA1 TYR 327 HB2 0.14 -0.15 -0.02 -0.04 3.06 2.98 2aaqA1 TYR 327 HB3 0.10 0.31 0.20 -0.04 2.98 3.55 2aaqA1 TYR 327 HD2 0.16 0.06 -0.25 -0.04 7.15 7.07 2aaqA1 TYR 327 HE2 0.19 -0.03 -0.07 -0.04 6.85 6.89 2aaqA1 ALA 328 H 0.21 0.61 0.27 -0.55 8.40 8.95 2aaqA1 ALA 328 HA 0.13 0.10 0.80 -0.75 4.34 4.62 2aaqA1 ALA 328 HB3 0.09 0.01 -0.10 -0.04 1.41 1.36 2aaqA1 VAL 329 H 0.09 0.46 0.31 -0.55 8.24 8.55 2aaqA1 VAL 329 HA 0.11 0.23 0.79 -0.75 4.13 4.50 2aaqA1 VAL 329 HB 0.09 -0.05 0.06 -0.04 2.12 2.18 2aaqA1 VAL 329 HG13 0.11 0.05 -0.33 -0.04 0.97 0.75 2aaqA1 VAL 329 HG23 0.07 -0.03 -0.19 -0.04 0.95 0.76 2aaqA1 GLY 330 H 0.10 0.28 0.14 -0.55 8.43 8.40 2aaqA1 GLY 330 HA2 0.07 0.04 0.34 -0.51 4.01 3.94 2aaqA1 GLY 330 HA3 0.06 0.07 0.88 -0.51 4.01 4.51 2aaqA1 ASP 331 H 0.06 0.07 0.15 -0.55 8.40 8.13 2aaqA1 ASP 331 HA 0.06 0.15 0.28 -0.75 4.63 4.37 2aaqA1 ASP 331 HB2 0.06 -0.16 0.08 -0.04 2.71 2.65 2aaqA1 ASP 331 HB3 0.08 0.10 -0.09 -0.04 2.70 2.75 2aaqA1 VAL 332 H 0.07 0.01 -0.33 -0.55 8.24 7.44 2aaqA1 VAL 332 HA 0.12 0.08 0.13 -0.75 4.13 3.70 2aaqA1 VAL 332 HB 0.06 -0.17 -0.01 -0.04 2.12 1.96 2aaqA1 VAL 332 HG13 0.07 0.06 -0.26 -0.04 0.97 0.80 2aaqA1 VAL 332 HG23 0.07 0.01 -0.08 -0.04 0.95 0.91 2aaqA1 CYS 333 H 0.07 0.25 -0.70 -0.55 8.50 7.57 2aaqA1 CYS 333 HA 0.07 0.29 0.54 -0.75 4.58 4.72 2aaqA1 CYS 333 HB2 0.03 0.06 -0.05 -0.04 2.97 2.96 2aaqA1 CYS 333 HB3 -0.01 0.03 0.01 -0.04 2.97 2.95 2aaqA1 GLY 334 H 0.02 0.34 -0.40 -0.55 8.43 7.84 2aaqA1 GLY 334 HA2 -0.20 -0.02 0.24 -0.51 4.01 3.52 2aaqA1 GLY 334 HA3 -0.88 0.07 0.27 -0.51 4.01 2.95 2aaqA1 LYS 335 H -0.07 0.18 -0.47 -0.55 8.42 7.51 2aaqA1 LYS 335 HA -0.07 0.16 1.02 -0.75 4.32 4.67 2aaqA1 LYS 335 HB2 -0.15 0.07 -0.06 -0.04 1.87 1.69 2aaqA1 LYS 335 HB3 -0.17 0.02 0.01 -0.04 1.79 1.61 2aaqA1 LYS 335 HG2 0.01 -0.01 -0.34 -0.04 1.46 1.08 2aaqA1 LYS 335 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.29 2aaqA1 LYS 335 HD2 -0.23 0.03 -0.04 -0.04 1.69 1.41 2aaqA1 LYS 335 HD3 -0.64 0.02 -0.06 -0.04 1.68 0.96 2aaqA1 LYS 335 HE2 -0.19 0.01 -0.05 -0.04 2.99 2.72 2aaqA1 LYS 335 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.90 2aaqA1 ALA 336 H 0.01 0.15 0.04 -0.55 8.40 8.05 2aaqA1 ALA 336 HA 0.03 0.00 0.29 -0.75 4.34 3.91 2aaqA1 ALA 336 HB3 0.15 0.08 -0.01 -0.04 1.41 1.58 2aaqA1 LEU 337 H 0.06 0.14 -0.09 -0.55 8.37 7.93 2aaqA1 LEU 337 HA 0.07 0.09 0.47 -0.75 4.35 4.23 2aaqA1 LEU 337 HB2 0.15 -0.01 0.17 -0.04 1.64 1.92 2aaqA1 LEU 337 HB3 0.10 -0.06 0.02 -0.04 1.64 1.66 2aaqA1 LEU 337 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 2aaqA1 LEU 337 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 2aaqA1 LEU 337 HD23 0.03 0.01 -0.39 -0.04 0.89 0.50 2aaqA1 LEU 338 H 0.05 0.50 0.05 -0.55 8.37 8.42 2aaqA1 LEU 338 HA 0.05 0.14 0.76 -0.75 4.35 4.54 2aaqA1 LEU 338 HB2 -0.00 -0.02 -0.01 -0.04 1.64 1.56 2aaqA1 LEU 338 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 2aaqA1 LEU 338 HG -0.02 -0.09 -0.66 -0.04 1.64 0.83 2aaqA1 LEU 338 HD13 -0.05 0.05 -0.12 -0.04 0.93 0.76 2aaqA1 LEU 338 HD23 -0.09 0.02 0.05 -0.04 0.89 0.83 2aaqA1 THR 339 H 0.04 0.21 0.15 -0.55 8.28 8.13 2aaqA1 THR 339 HA 0.03 -0.06 0.38 -0.75 4.39 3.98 2aaqA1 THR 339 HB 0.02 -0.01 0.19 -0.04 4.32 4.48 2aaqA1 THR 339 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2aaqA1 PRO 340 HA 0.00 0.10 0.48 -0.51 4.44 4.51 2aaqA1 PRO 340 HB2 -0.02 0.13 -0.03 -0.04 2.28 2.32 2aaqA1 PRO 340 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 2aaqA1 PRO 340 HG2 -0.02 0.02 -0.00 -0.04 2.03 1.99 2aaqA1 PRO 340 HG3 -0.01 0.14 0.04 -0.04 2.03 2.16 2aaqA1 PRO 340 HD2 0.01 -0.13 -0.05 -0.04 3.68 3.47 2aaqA1 PRO 340 HD3 0.01 0.16 0.09 -0.04 3.65 3.87 2aaqA1 VAL 341 H -0.01 0.17 -0.24 -0.55 8.24 7.61 2aaqA1 VAL 341 HA -0.10 0.12 0.42 -0.75 4.13 3.82 2aaqA1 VAL 341 HB 0.01 0.04 0.18 -0.04 2.12 2.30 2aaqA1 VAL 341 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.84 2aaqA1 VAL 341 HG23 -0.06 -0.00 0.00 -0.04 0.95 0.85 2aaqA1 ALA 342 H 0.02 0.35 -0.11 -0.55 8.40 8.11 2aaqA1 ALA 342 HA 0.05 -0.00 0.42 -0.75 4.34 4.05 2aaqA1 ALA 342 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 2aaqA1 ILE 343 H 0.01 0.52 -0.15 -0.55 8.25 8.09 2aaqA1 ILE 343 HA 0.02 0.03 0.32 -0.75 4.18 3.80 2aaqA1 ILE 343 HB 0.01 0.11 0.20 -0.04 1.89 2.17 2aaqA1 ILE 343 HG12 0.02 0.19 0.05 -0.04 1.49 1.71 2aaqA1 ILE 343 HG13 0.02 -0.03 -0.04 -0.04 1.21 1.12 2aaqA1 ILE 343 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 2aaqA1 ILE 343 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 2aaqA1 ALA 344 H -0.02 0.70 0.00 -0.55 8.40 8.54 2aaqA1 ALA 344 HA -0.00 0.03 0.38 -0.75 4.34 3.99 2aaqA1 ALA 344 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2aaqA1 ALA 345 H -0.03 0.62 -0.10 -0.55 8.40 8.35 2aaqA1 ALA 345 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 2aaqA1 ALA 345 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 2aaqA1 GLY 346 H 0.04 0.62 -0.12 -0.55 8.43 8.42 2aaqA1 GLY 346 HA2 0.07 -0.01 0.37 -0.51 4.01 3.93 2aaqA1 GLY 346 HA3 0.05 0.04 0.35 -0.51 4.01 3.94 2aaqA1 ARG 347 H 0.03 0.56 -0.17 -0.55 8.46 8.34 2aaqA1 ARG 347 HA -0.00 0.06 0.41 -0.75 4.34 4.04 2aaqA1 ARG 347 HB2 0.05 0.08 0.13 -0.04 1.90 2.12 2aaqA1 ARG 347 HB3 0.10 -0.01 -0.07 -0.04 1.80 1.78 2aaqA1 ARG 347 HG2 0.00 0.03 -0.07 -0.04 1.67 1.59 2aaqA1 ARG 347 HG3 0.02 -0.02 -0.10 -0.04 1.67 1.53 2aaqA1 ARG 347 HD2 0.03 -0.03 -0.13 -0.04 3.22 3.05 2aaqA1 ARG 347 HD3 0.05 0.02 -0.06 -0.04 3.22 3.18 2aaqA1 LYS 348 H 0.05 0.65 0.02 -0.55 8.42 8.59 2aaqA1 LYS 348 HA 0.14 -0.01 0.28 -0.75 4.32 3.98 2aaqA1 LYS 348 HB2 0.04 0.06 0.02 -0.04 1.87 1.95 2aaqA1 LYS 348 HB3 0.05 0.01 -0.39 -0.04 1.79 1.42 2aaqA1 LYS 348 HG2 0.02 0.13 -0.02 -0.04 1.46 1.54 2aaqA1 LYS 348 HG3 -0.00 -0.07 -0.38 -0.04 1.46 0.97 2aaqA1 LYS 348 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 2aaqA1 LYS 348 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2aaqA1 LYS 348 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2aaqA1 LYS 348 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 2aaqA1 LEU 349 H 0.02 0.41 -0.52 -0.55 8.37 7.73 2aaqA1 LEU 349 HA -0.06 0.08 0.38 -0.75 4.35 4.00 2aaqA1 LEU 349 HB2 0.01 0.05 0.07 -0.04 1.64 1.72 2aaqA1 LEU 349 HB3 -0.00 0.17 0.12 -0.04 1.64 1.89 2aaqA1 LEU 349 HG -0.30 -0.03 -0.25 -0.04 1.64 1.02 2aaqA1 LEU 349 HD13 -0.39 0.02 0.01 -0.04 0.93 0.53 2aaqA1 LEU 349 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.72 2aaqA1 ALA 350 H -0.05 0.43 -0.05 -0.55 8.40 8.19 2aaqA1 ALA 350 HA -0.11 -0.03 0.31 -0.75 4.34 3.75 2aaqA1 ALA 350 HB3 -0.09 0.05 0.05 -0.04 1.41 1.38 2aaqA1 HIS 351 H -0.07 0.56 -0.26 -0.55 8.41 8.09 2aaqA1 HIS 351 HA -0.06 0.03 0.38 -0.75 4.63 4.22 2aaqA1 HIS 351 HB2 -0.04 0.14 0.13 -0.04 3.26 3.45 2aaqA1 HIS 351 HB3 -0.04 -0.07 -0.01 -0.04 3.20 3.04 2aaqA1 HIS 351 HD2 -0.01 -0.06 -0.28 -0.04 6.97 6.57 2aaqA1 HIS 351 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 2aaqA1 ARG 352 H -0.05 0.60 -0.08 -0.55 8.46 8.38 2aaqA1 ARG 352 HA -0.07 -0.14 0.53 -0.75 4.34 3.90 2aaqA1 ARG 352 HB2 -0.00 0.19 0.23 -0.04 1.90 2.28 2aaqA1 ARG 352 HB3 -0.15 0.03 0.26 -0.04 1.80 1.89 2aaqA1 ARG 352 HG2 -0.16 -0.05 -0.20 -0.04 1.67 1.22 2aaqA1 ARG 352 HG3 -0.09 -0.06 -0.16 -0.04 1.67 1.31 2aaqA1 ARG 352 HD2 -0.28 -0.09 -0.10 -0.04 3.22 2.71 2aaqA1 ARG 352 HD3 0.14 0.21 -0.06 -0.04 3.22 3.47 2aaqA1 LEU 353 H -0.47 0.69 0.09 -0.55 8.37 8.13 2aaqA1 LEU 353 HA -0.60 0.02 0.36 -0.75 4.35 3.37 2aaqA1 LEU 353 HB2 -1.61 0.04 0.00 -0.04 1.64 0.02 2aaqA1 LEU 353 HB3 -1.72 -0.02 0.02 -0.04 1.64 -0.12 2aaqA1 LEU 353 HG -0.67 0.13 0.02 -0.04 1.64 1.08 2aaqA1 LEU 353 HD13 -1.15 -0.02 -0.12 -0.04 0.93 -0.40 2aaqA1 LEU 353 HD23 -0.47 -0.02 -0.05 -0.04 0.89 0.31 2aaqA1 PHE 354 H -0.49 0.58 -0.19 -0.55 8.34 7.69 2aaqA1 PHE 354 HA -0.62 0.22 1.08 -0.75 4.62 4.55 2aaqA1 PHE 354 HB2 -0.31 0.11 0.04 -0.04 3.15 2.96 2aaqA1 PHE 354 HB3 -0.24 -0.01 0.08 -0.04 3.06 2.85 2aaqA1 PHE 354 HD2 -0.32 0.05 0.01 -0.04 7.28 6.98 2aaqA1 PHE 354 HE2 -0.81 -0.01 -0.12 -0.04 7.38 6.40 2aaqA1 PHE 354 HZ -0.51 0.02 -0.18 -0.04 7.32 6.61 2aaqA1 GLU 355 H -0.25 0.43 0.07 -0.55 8.60 8.30 2aaqA1 GLU 355 HA -0.03 0.18 0.92 -0.75 4.29 4.61 2aaqA1 GLU 355 HB2 0.09 -0.07 0.10 -0.04 2.09 2.17 2aaqA1 GLU 355 HB3 0.07 0.05 0.12 -0.04 1.99 2.19 2aaqA1 GLU 355 HG2 0.08 -0.04 0.11 -0.04 2.34 2.46 2aaqA1 GLU 355 HG3 0.08 0.05 0.13 -0.04 2.34 2.56 2aaqA1 TYR 356 H -0.51 0.15 -0.14 -0.55 8.29 7.24 2aaqA1 TYR 356 HA -0.07 0.20 0.33 -0.75 4.56 4.26 2aaqA1 TYR 356 HB2 -0.01 0.17 0.07 -0.04 3.06 3.25 2aaqA1 TYR 356 HB3 -0.02 -0.11 0.17 -0.04 2.98 2.98 2aaqA1 TYR 356 HD2 -0.02 0.01 -0.19 -0.04 7.15 6.92 2aaqA1 TYR 356 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2aaqA1 LYS 357 H -0.03 0.34 0.05 -0.55 8.42 8.22 2aaqA1 LYS 357 HA 0.03 0.17 0.78 -0.75 4.32 4.56 2aaqA1 LYS 357 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2aaqA1 LYS 357 HB3 0.01 -0.10 0.07 -0.04 1.79 1.73 2aaqA1 LYS 357 HG2 0.03 0.13 -0.25 -0.04 1.46 1.33 2aaqA1 LYS 357 HG3 -0.00 -0.05 -0.06 -0.04 1.46 1.31 2aaqA1 LYS 357 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.55 2aaqA1 LYS 357 HD3 0.04 0.13 -0.15 -0.04 1.68 1.65 2aaqA1 LYS 357 HE2 0.05 0.19 -0.04 -0.04 2.99 3.15 2aaqA1 LYS 357 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2aaqA1 GLU 358 H 0.01 0.33 0.01 -0.55 8.60 8.40 2aaqA1 GLU 358 HA -0.10 0.11 0.30 -0.75 4.29 3.84 2aaqA1 GLU 358 HB2 -0.11 -0.01 0.15 -0.04 2.09 2.08 2aaqA1 GLU 358 HB3 -0.04 0.06 0.07 -0.04 1.99 2.04 2aaqA1 GLU 358 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2aaqA1 GLU 358 HG3 -0.01 0.00 -0.20 -0.04 2.34 2.09 2aaqA1 ASP 359 H 0.04 -0.07 -1.12 -0.55 8.40 6.70 2aaqA1 ASP 359 HA 0.23 0.20 0.81 -0.75 4.63 5.11 2aaqA1 ASP 359 HB2 0.05 -0.02 -0.09 -0.04 2.71 2.61 2aaqA1 ASP 359 HB3 0.08 -0.01 0.02 -0.04 2.70 2.75 2aaqA1 SER 360 H 0.07 0.36 0.06 -0.55 8.46 8.39 2aaqA1 SER 360 HA 0.05 -0.02 0.43 -0.75 4.49 4.18 2aaqA1 SER 360 HB2 0.03 -0.07 0.10 -0.04 3.95 3.97 2aaqA1 SER 360 HB3 0.05 0.06 0.23 -0.04 3.93 4.23 2aaqA1 LYS 361 H 0.04 0.28 0.32 -0.55 8.42 8.50 2aaqA1 LYS 361 HA 0.06 0.03 0.50 -0.75 4.32 4.15 2aaqA1 LYS 361 HB2 -0.16 0.16 0.09 -0.04 1.87 1.93 2aaqA1 LYS 361 HB3 0.07 0.07 -0.38 -0.04 1.79 1.51 2aaqA1 LYS 361 HG2 -0.01 0.20 -0.05 -0.04 1.46 1.56 2aaqA1 LYS 361 HG3 -0.08 -0.06 -0.33 -0.04 1.46 0.94 2aaqA1 LYS 361 HD2 -0.61 0.07 -0.14 -0.04 1.69 0.97 2aaqA1 LYS 361 HD3 -0.90 -0.01 -0.18 -0.04 1.68 0.55 2aaqA1 LYS 361 HE2 -0.13 -0.03 -0.08 -0.04 2.99 2.71 2aaqA1 LYS 361 HE3 -0.25 -0.08 -0.04 -0.04 2.99 2.58 2aaqA1 LEU 362 H 0.02 0.15 0.12 -0.55 8.37 8.11 2aaqA1 LEU 362 HA -0.07 0.09 0.59 -0.75 4.35 4.20 2aaqA1 LEU 362 HB2 -0.11 -0.02 -0.08 -0.04 1.64 1.38 2aaqA1 LEU 362 HB3 -0.13 0.00 0.08 -0.04 1.64 1.54 2aaqA1 LEU 362 HG -0.70 0.01 -0.60 -0.04 1.64 0.31 2aaqA1 LEU 362 HD13 -0.18 -0.06 0.01 -0.04 0.93 0.67 2aaqA1 LEU 362 HD23 -0.51 -0.05 -0.02 -0.04 0.89 0.27 2aaqA1 ASP 363 H -0.09 0.18 0.17 -0.55 8.40 8.11 2aaqA1 ASP 363 HA 0.01 0.08 0.66 -0.75 4.63 4.63 2aaqA1 ASP 363 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 2aaqA1 ASP 363 HB3 -0.04 0.03 0.21 -0.04 2.70 2.86 2aaqA1 TYR 364 H 0.23 0.19 0.14 -0.55 8.29 8.30 2aaqA1 TYR 364 HA -0.03 0.14 0.59 -0.75 4.56 4.50 2aaqA1 TYR 364 HB2 -0.04 0.02 0.06 -0.04 3.06 3.06 2aaqA1 TYR 364 HB3 -0.04 -0.07 0.05 -0.04 2.98 2.89 2aaqA1 TYR 364 HD2 -0.04 0.04 -0.04 -0.04 7.15 7.07 2aaqA1 TYR 364 HE2 -0.03 0.07 -0.02 -0.04 6.85 6.83 2aaqA1 ASN 365 H 0.05 0.03 -0.23 -0.55 8.53 7.83 2aaqA1 ASN 365 HA 0.03 0.04 0.53 -0.75 4.76 4.61 2aaqA1 ASN 365 HB2 0.02 0.04 0.01 -0.04 2.88 2.92 2aaqA1 ASN 365 HB3 0.03 0.03 0.01 -0.04 2.79 2.82 2aaqA1 ASN 365 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2aaqA1 ASN 365 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2aaqA1 ASN 366 H 0.02 0.06 0.13 -0.55 8.53 8.20 2aaqA1 ASN 366 HA 0.01 -0.21 0.35 -0.75 4.76 4.15 2aaqA1 ASN 366 HB2 0.01 0.19 -0.14 -0.04 2.88 2.90 2aaqA1 ASN 366 HB3 0.02 -0.00 0.09 -0.04 2.79 2.85 2aaqA1 ASN 366 HD21 0.04 0.11 0.04 -0.04 7.03 7.17 2aaqA1 ASN 366 HD22 0.02 -0.13 0.02 -0.04 7.74 7.61 2aaqA1 ILE 367 H -0.01 0.10 -0.21 -0.55 8.25 7.58 2aaqA1 ILE 367 HA -0.04 0.20 0.67 -0.75 4.18 4.26 2aaqA1 ILE 367 HB -0.03 -0.08 0.07 -0.04 1.89 1.81 2aaqA1 ILE 367 HG12 -0.11 0.00 -0.03 -0.04 1.49 1.31 2aaqA1 ILE 367 HG13 -0.06 0.15 -0.34 -0.04 1.21 0.93 2aaqA1 ILE 367 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2aaqA1 ILE 367 HD13 -0.14 -0.01 0.02 -0.04 0.88 0.70 2aaqA1 PRO 368 HA -0.02 0.26 0.84 -0.51 4.44 5.01 2aaqA1 PRO 368 HB2 -0.01 -0.05 -0.07 -0.04 2.28 2.10 2aaqA1 PRO 368 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 2aaqA1 PRO 368 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.00 2aaqA1 PRO 368 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2aaqA1 PRO 368 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 2aaqA1 PRO 368 HD3 -0.02 0.36 0.21 -0.04 3.65 4.16 2aaqA1 THR 369 H -0.04 0.85 0.43 -0.55 8.28 8.97 2aaqA1 THR 369 HA -0.09 0.15 0.96 -0.75 4.39 4.66 2aaqA1 THR 369 HB -0.07 -0.04 -0.03 -0.04 4.32 4.14 2aaqA1 THR 369 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 2aaqA1 VAL 370 H -0.18 0.18 0.17 -0.55 8.24 7.87 2aaqA1 VAL 370 HA -0.22 0.42 1.20 -0.75 4.13 4.77 2aaqA1 VAL 370 HB -0.41 -0.06 0.15 -0.04 2.12 1.76 2aaqA1 VAL 370 HG13 -1.08 -0.00 -0.22 -0.04 0.97 -0.38 2aaqA1 VAL 370 HG23 -0.18 0.04 -0.02 -0.04 0.95 0.75 2aaqA1 VAL 371 H -0.28 0.55 0.26 -0.55 8.24 8.22 2aaqA1 VAL 371 HA -0.26 0.12 0.91 -0.75 4.13 4.15 2aaqA1 VAL 371 HB -0.24 -0.00 0.16 -0.04 2.12 2.01 2aaqA1 VAL 371 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 2aaqA1 VAL 371 HG23 -0.22 -0.01 -0.11 -0.04 0.95 0.57 2aaqA1 PHE 372 H -0.16 0.17 0.04 -0.55 8.34 7.84 2aaqA1 PHE 372 HA -0.69 0.07 0.57 -0.75 4.62 3.82 2aaqA1 PHE 372 HB2 -0.44 -0.04 0.16 -0.04 3.15 2.79 2aaqA1 PHE 372 HB3 -1.79 0.12 0.14 -0.04 3.06 1.49 2aaqA1 PHE 372 HD2 -1.42 0.02 0.01 -0.04 7.28 5.85 2aaqA1 PHE 372 HE2 -0.36 -0.02 -0.01 -0.04 7.38 6.94 2aaqA1 PHE 372 HZ -0.20 0.01 -0.02 -0.04 7.32 7.08 2aaqA1 SER 373 H -0.15 0.30 0.04 -0.55 8.46 8.11 2aaqA1 SER 373 HA 0.06 0.17 0.49 -0.75 4.49 4.46 2aaqA1 SER 373 HB2 0.03 -0.04 0.03 -0.04 3.95 3.92 2aaqA1 SER 373 HB3 -0.03 -0.09 -0.11 -0.04 3.93 3.66 2aaqA1 HIS 374 H 0.14 0.20 -0.08 -0.55 8.41 8.13 2aaqA1 HIS 374 HA 0.21 0.03 0.72 -0.75 4.63 4.84 2aaqA1 HIS 374 HB2 0.04 0.04 0.06 -0.04 3.26 3.37 2aaqA1 HIS 374 HB3 -0.00 0.04 -0.04 -0.04 3.20 3.16 2aaqA1 HIS 374 HD2 0.12 -0.08 -0.19 -0.04 6.97 6.77 2aaqA1 HIS 374 HE1 -0.94 0.00 -0.13 -0.04 7.75 6.63 2aaqA1 PRO 375 HA 0.19 0.13 0.25 -0.51 4.44 4.50 2aaqA1 PRO 375 HB2 0.09 -0.04 -0.36 -0.04 2.28 1.93 2aaqA1 PRO 375 HB3 0.11 0.03 -0.04 -0.04 2.02 2.07 2aaqA1 PRO 375 HG2 0.03 -0.04 -0.08 -0.04 2.03 1.90 2aaqA1 PRO 375 HG3 0.05 0.18 0.06 -0.04 2.03 2.28 2aaqA1 PRO 375 HD2 0.05 0.12 0.47 -0.04 3.68 4.29 2aaqA1 PRO 375 HD3 0.08 0.12 0.03 -0.04 3.65 3.84 2aaqA1 PRO 376 HA -0.10 0.01 0.49 -0.51 4.44 4.33 2aaqA1 PRO 376 HB2 -0.29 0.01 -0.09 -0.04 2.28 1.87 2aaqA1 PRO 376 HB3 -0.28 0.08 0.07 -0.04 2.02 1.86 2aaqA1 PRO 376 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 2aaqA1 PRO 376 HG3 0.21 -0.05 0.03 -0.04 2.03 2.19 2aaqA1 PRO 376 HD2 0.17 0.07 -0.01 -0.04 3.68 3.87 2aaqA1 PRO 376 HD3 0.50 0.21 0.12 -0.04 3.65 4.44 2aaqA1 ILE 377 H -0.24 0.68 0.40 -0.55 8.25 8.55 2aaqA1 ILE 377 HA -0.06 0.29 1.13 -0.75 4.18 4.79 2aaqA1 ILE 377 HB -0.18 -0.14 0.24 -0.04 1.89 1.77 2aaqA1 ILE 377 HG12 -0.07 0.05 -0.01 -0.04 1.49 1.42 2aaqA1 ILE 377 HG13 -0.10 0.06 -0.10 -0.04 1.21 1.03 2aaqA1 ILE 377 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.76 2aaqA1 ILE 377 HD13 -0.20 -0.03 -0.06 -0.04 0.88 0.56 2aaqA1 GLY 378 H -0.01 0.93 0.45 -0.55 8.43 9.25 2aaqA1 GLY 378 HA2 -0.06 0.23 1.12 -0.51 4.01 4.79 2aaqA1 GLY 378 HA3 -0.03 0.00 0.29 -0.51 4.01 3.76 2aaqA1 THR 379 H 0.01 0.49 0.37 -0.55 8.28 8.59 2aaqA1 THR 379 HA 0.10 0.38 0.93 -0.75 4.39 5.04 2aaqA1 THR 379 HB 0.20 -0.04 -0.26 -0.04 4.32 4.18 2aaqA1 THR 379 HG23 -0.08 0.02 -0.09 -0.04 1.22 1.03 2aaqA1 VAL 380 H 0.04 0.64 0.36 -0.55 8.24 8.73 2aaqA1 VAL 380 HA 0.00 0.15 0.49 -0.75 4.13 4.02 2aaqA1 VAL 380 HB 0.01 -0.02 -0.16 -0.04 2.12 1.91 2aaqA1 VAL 380 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2aaqA1 VAL 380 HG23 0.01 0.01 -0.25 -0.04 0.95 0.69 2aaqA1 GLY 381 H 0.01 0.05 0.10 -0.55 8.43 8.05 2aaqA1 GLY 381 HA2 0.03 -0.02 0.43 -0.51 4.01 3.94 2aaqA1 GLY 381 HA3 0.02 0.27 0.71 -0.51 4.01 4.50 2aaqA1 LEU 382 H 0.07 0.61 0.29 -0.55 8.37 8.80 2aaqA1 LEU 382 HA 0.05 0.06 0.55 -0.75 4.35 4.25 2aaqA1 LEU 382 HB2 0.11 0.01 -0.12 -0.04 1.64 1.61 2aaqA1 LEU 382 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.53 2aaqA1 LEU 382 HG 0.10 0.10 0.08 -0.04 1.64 1.88 2aaqA1 LEU 382 HD13 0.17 0.02 -0.13 -0.04 0.93 0.95 2aaqA1 LEU 382 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 2aaqA1 THR 383 H 0.01 0.10 0.15 -0.55 8.28 7.99 2aaqA1 THR 383 HA -0.03 0.15 0.56 -0.75 4.39 4.31 2aaqA1 THR 383 HB -0.13 -0.13 0.11 -0.04 4.32 4.13 2aaqA1 THR 383 HG23 -0.19 0.09 -0.04 -0.04 1.22 1.03 2aaqA1 GLU 384 H 0.05 0.12 0.12 -0.55 8.60 8.34 2aaqA1 GLU 384 HA 0.06 0.17 0.30 -0.75 4.29 4.06 2aaqA1 GLU 384 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 2aaqA1 GLU 384 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 2aaqA1 GLU 384 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 2aaqA1 GLU 384 HG3 0.01 0.07 -0.03 -0.04 2.34 2.34 2aaqA1 ASP 385 H 0.01 0.03 -0.16 -0.55 8.40 7.73 2aaqA1 ASP 385 HA 0.03 0.12 0.36 -0.75 4.63 4.37 2aaqA1 ASP 385 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.64 2aaqA1 ASP 385 HB3 0.00 0.10 -0.01 -0.04 2.70 2.75 2aaqA1 GLU 386 H 0.02 0.01 -0.39 -0.55 8.60 7.69 2aaqA1 GLU 386 HA 0.02 0.11 0.46 -0.75 4.29 4.13 2aaqA1 GLU 386 HB2 0.03 -0.09 0.17 -0.04 2.09 2.16 2aaqA1 GLU 386 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 2aaqA1 GLU 386 HG2 -0.04 0.09 0.03 -0.04 2.34 2.38 2aaqA1 GLU 386 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.22 2aaqA1 ALA 387 H 0.08 0.49 -0.29 -0.55 8.40 8.14 2aaqA1 ALA 387 HA 0.24 0.05 0.39 -0.75 4.34 4.27 2aaqA1 ALA 387 HB3 0.12 0.05 -0.04 -0.04 1.41 1.50 2aaqA1 ILE 388 H 0.08 0.58 -0.03 -0.55 8.25 8.33 2aaqA1 ILE 388 HA 0.08 0.04 0.11 -0.75 4.18 3.65 2aaqA1 ILE 388 HB 0.05 0.08 0.09 -0.04 1.89 2.07 2aaqA1 ILE 388 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2aaqA1 ILE 388 HG13 0.04 0.11 -0.02 -0.04 1.21 1.30 2aaqA1 ILE 388 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 2aaqA1 ILE 388 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2aaqA1 HIS 389 H 0.14 0.32 -0.49 -0.55 8.41 7.83 2aaqA1 HIS 389 HA -0.01 0.04 0.49 -0.75 4.63 4.39 2aaqA1 HIS 389 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 2aaqA1 HIS 389 HB3 -0.02 0.08 0.10 -0.04 3.20 3.32 2aaqA1 HIS 389 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.89 2aaqA1 HIS 389 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.59 2aaqA1 LYS 390 H 0.03 0.35 -0.13 -0.55 8.42 8.11 2aaqA1 LYS 390 HA -0.29 0.09 0.60 -0.75 4.32 3.96 2aaqA1 LYS 390 HB2 -0.09 -0.04 0.11 -0.04 1.87 1.81 2aaqA1 LYS 390 HB3 -0.31 0.04 0.16 -0.04 1.79 1.64 2aaqA1 LYS 390 HG2 -1.20 0.02 -0.15 -0.04 1.46 0.09 2aaqA1 LYS 390 HG3 -0.35 -0.02 0.09 -0.04 1.46 1.14 2aaqA1 LYS 390 HD2 -0.13 -0.04 0.01 -0.04 1.69 1.48 2aaqA1 LYS 390 HD3 -0.19 -0.03 -0.02 -0.04 1.68 1.40 2aaqA1 LYS 390 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2aaqA1 LYS 390 HE3 -0.30 0.02 -0.03 -0.04 2.99 2.63 2aaqA1 TYR 391 H 0.03 0.39 -0.09 -0.55 8.29 8.07 2aaqA1 TYR 391 HA -0.03 0.19 0.98 -0.75 4.56 4.94 2aaqA1 TYR 391 HB2 -0.01 0.05 -0.09 -0.04 3.06 2.97 2aaqA1 TYR 391 HB3 -0.02 -0.06 0.03 -0.04 2.98 2.90 2aaqA1 TYR 391 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 2aaqA1 TYR 391 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.73 2aaqA1 GLY 392 H 0.07 0.20 -0.04 -0.55 8.43 8.11 2aaqA1 GLY 392 HA2 0.00 0.09 0.43 -0.51 4.01 4.03 2aaqA1 GLY 392 HA3 0.02 0.16 0.85 -0.51 4.01 4.53 2aaqA1 ILE 393 H 0.01 0.18 0.16 -0.55 8.25 8.06 2aaqA1 ILE 393 HA 0.02 0.03 0.35 -0.75 4.18 3.83 2aaqA1 ILE 393 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 2aaqA1 ILE 393 HG12 0.02 -0.01 0.08 -0.04 1.49 1.53 2aaqA1 ILE 393 HG13 0.01 -0.01 0.16 -0.04 1.21 1.34 2aaqA1 ILE 393 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 2aaqA1 ILE 393 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 2aaqA1 GLU 394 H 0.01 0.05 -0.20 -0.55 8.60 7.91 2aaqA1 GLU 394 HA -0.01 0.08 0.37 -0.75 4.29 3.98 2aaqA1 GLU 394 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2aaqA1 GLU 394 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 2aaqA1 GLU 394 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 2aaqA1 GLU 394 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2aaqA1 ASN 395 H 0.02 0.41 -0.40 -0.55 8.53 8.01 2aaqA1 ASN 395 HA -0.01 0.12 0.69 -0.75 4.76 4.80 2aaqA1 ASN 395 HB2 0.08 0.12 -0.07 -0.04 2.88 2.97 2aaqA1 ASN 395 HB3 0.01 -0.23 0.22 -0.04 2.79 2.75 2aaqA1 ASN 395 HD21 0.02 0.00 -0.00 -0.04 7.03 7.00 2aaqA1 ASN 395 HD22 0.01 -0.13 0.04 -0.04 7.74 7.63 2aaqA1 VAL 396 H -0.02 0.44 -0.49 -0.55 8.24 7.62 2aaqA1 VAL 396 HA -0.07 0.27 1.03 -0.75 4.13 4.61 2aaqA1 VAL 396 HB 0.00 -0.01 0.00 -0.04 2.12 2.08 2aaqA1 VAL 396 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 2aaqA1 VAL 396 HG23 0.04 -0.01 -0.47 -0.04 0.95 0.46 2aaqA1 LYS 397 H -0.09 0.38 0.19 -0.55 8.42 8.34 2aaqA1 LYS 397 HA -0.14 0.17 0.95 -0.75 4.32 4.55 2aaqA1 LYS 397 HB2 -0.11 0.03 -0.05 -0.04 1.87 1.70 2aaqA1 LYS 397 HB3 -0.15 -0.03 0.02 -0.04 1.79 1.59 2aaqA1 LYS 397 HG2 -0.59 0.04 -0.10 -0.04 1.46 0.77 2aaqA1 LYS 397 HG3 -0.22 0.01 0.08 -0.04 1.46 1.28 2aaqA1 LYS 397 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 2aaqA1 LYS 397 HD3 -0.12 -0.02 -0.09 -0.04 1.68 1.42 2aaqA1 LYS 397 HE2 -0.44 0.03 -0.05 -0.04 2.99 2.49 2aaqA1 LYS 397 HE3 -0.11 -0.00 -0.00 -0.04 2.99 2.83 2aaqA1 THR 398 H -0.24 0.23 0.21 -0.55 8.28 7.93 2aaqA1 THR 398 HA -0.16 0.32 1.25 -0.75 4.39 5.04 2aaqA1 THR 398 HB -0.05 0.02 0.03 -0.04 4.32 4.29 2aaqA1 THR 398 HG23 -0.04 -0.04 -0.17 -0.04 1.22 0.93 2aaqA1 TYR 399 H 0.02 0.53 0.41 -0.55 8.29 8.70 2aaqA1 TYR 399 HA -0.02 0.21 0.94 -0.75 4.56 4.94 2aaqA1 TYR 399 HB2 -0.07 -0.06 0.11 -0.04 3.06 3.00 2aaqA1 TYR 399 HB3 -0.03 0.06 -0.02 -0.04 2.98 2.95 2aaqA1 TYR 399 HD2 -0.06 0.06 -0.06 -0.04 7.15 7.05 2aaqA1 TYR 399 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.66 2aaqA1 SER 400 H 0.11 0.38 0.24 -0.55 8.46 8.65 2aaqA1 SER 400 HA 0.07 0.17 0.72 -0.75 4.49 4.70 2aaqA1 SER 400 HB2 0.05 0.06 0.17 -0.04 3.95 4.19 2aaqA1 SER 400 HB3 0.04 -0.06 -0.05 -0.04 3.93 3.82 2aaqA1 THR 401 H 0.09 0.45 0.39 -0.55 8.28 8.66 2aaqA1 THR 401 HA 0.09 0.17 0.86 -0.75 4.39 4.76 2aaqA1 THR 401 HB 0.08 0.06 -0.11 -0.04 4.32 4.30 2aaqA1 THR 401 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.19 2aaqA1 SER 402 H 0.15 0.32 0.26 -0.55 8.46 8.64 2aaqA1 SER 402 HA 0.09 0.40 1.09 -0.75 4.49 5.31 2aaqA1 SER 402 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 2aaqA1 SER 402 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 2aaqA1 PHE 403 H -0.17 0.47 0.41 -0.55 8.34 8.50 2aaqA1 PHE 403 HA 0.04 0.11 0.50 -0.75 4.62 4.52 2aaqA1 PHE 403 HB2 0.05 -0.00 0.11 -0.04 3.15 3.26 2aaqA1 PHE 403 HB3 0.04 0.14 -0.14 -0.04 3.06 3.06 2aaqA1 PHE 403 HD2 0.05 0.04 -0.44 -0.04 7.28 6.90 2aaqA1 PHE 403 HE2 0.05 -0.06 -0.18 -0.04 7.38 7.15 2aaqA1 PHE 403 HZ 0.05 -0.08 -0.06 -0.04 7.32 7.19 2aaqA1 THR 404 H 0.24 0.22 0.12 -0.55 8.28 8.31 2aaqA1 THR 404 HA -0.03 0.20 1.02 -0.75 4.39 4.82 2aaqA1 THR 404 HB 0.14 -0.00 0.09 -0.04 4.32 4.50 2aaqA1 THR 404 HG23 0.14 0.08 -0.06 -0.04 1.22 1.33 2aaqA1 PRO 405 HA 0.35 0.01 0.37 -0.51 4.44 4.66 2aaqA1 PRO 405 HB2 0.16 -0.00 0.12 -0.04 2.28 2.52 2aaqA1 PRO 405 HB3 0.15 -0.00 0.10 -0.04 2.02 2.22 2aaqA1 PRO 405 HG2 0.07 -0.03 0.08 -0.04 2.03 2.10 2aaqA1 PRO 405 HG3 -0.08 0.02 0.05 -0.04 2.03 1.99 2aaqA1 PRO 405 HD2 0.20 0.40 0.31 -0.04 3.68 4.55 2aaqA1 PRO 405 HD3 -0.23 0.19 0.22 -0.04 3.65 3.80 2aaqA1 MET 406 H 0.20 0.14 0.15 -0.55 8.47 8.41 2aaqA1 MET 406 HA 0.12 0.17 0.37 -0.75 4.52 4.43 2aaqA1 MET 406 HB2 0.07 0.05 0.15 -0.04 2.15 2.38 2aaqA1 MET 406 HB3 0.09 0.03 0.13 -0.04 2.03 2.24 2aaqA1 MET 406 HG2 0.07 -0.06 -0.03 -0.04 2.63 2.57 2aaqA1 MET 406 HG3 0.09 0.02 -0.29 -0.04 2.56 2.34 2aaqA1 MET 406 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 2aaqA1 TYR 407 H 0.20 -0.05 -0.77 -0.55 8.29 7.12 2aaqA1 TYR 407 HA 0.06 0.12 0.42 -0.75 4.56 4.41 2aaqA1 TYR 407 HB2 -0.04 -0.02 0.03 -0.04 3.06 2.98 2aaqA1 TYR 407 HB3 -0.14 -0.06 -0.00 -0.04 2.98 2.74 2aaqA1 TYR 407 HD2 -0.62 -0.00 -0.15 -0.04 7.15 6.34 2aaqA1 TYR 407 HE2 -0.22 0.03 -0.08 -0.04 6.85 6.55 2aaqA1 HIS 408 H 0.16 0.64 -0.17 -0.55 8.41 8.49 2aaqA1 HIS 408 HA -0.05 0.14 0.67 -0.75 4.63 4.63 2aaqA1 HIS 408 HB2 0.12 0.08 0.04 -0.04 3.26 3.46 2aaqA1 HIS 408 HB3 0.08 0.14 0.18 -0.04 3.20 3.55 2aaqA1 HIS 408 HD2 0.15 0.10 0.14 -0.04 6.97 7.32 2aaqA1 HIS 408 HE1 0.36 0.02 -0.18 -0.04 7.75 7.90 2aaqA1 ALA 409 H 0.03 0.33 -0.61 -0.55 8.40 7.61 2aaqA1 ALA 409 HA 0.04 0.04 0.35 -0.75 4.34 4.02 2aaqA1 ALA 409 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2aaqA1 VAL 410 H -0.16 0.12 -0.44 -0.55 8.24 7.21 2aaqA1 VAL 410 HA -0.11 0.21 0.85 -0.75 4.13 4.32 2aaqA1 VAL 410 HB -0.31 0.07 0.13 -0.04 2.12 1.97 2aaqA1 VAL 410 HG13 -0.18 -0.02 -0.11 -0.04 0.97 0.62 2aaqA1 VAL 410 HG23 -0.85 -0.00 -0.15 -0.04 0.95 -0.10 2aaqA1 THR 411 H -0.02 0.39 -0.31 -0.55 8.28 7.79 2aaqA1 THR 411 HA -0.02 0.13 1.04 -0.75 4.39 4.79 2aaqA1 THR 411 HB 0.24 0.07 0.17 -0.04 4.32 4.76 2aaqA1 THR 411 HG23 0.20 -0.03 0.01 -0.04 1.22 1.36 2aaqA1 LYS 412 H 0.04 0.10 0.21 -0.55 8.42 8.21 2aaqA1 LYS 412 HA 0.01 0.08 0.49 -0.75 4.32 4.15 2aaqA1 LYS 412 HB2 0.04 -0.03 0.17 -0.04 1.87 2.00 2aaqA1 LYS 412 HB3 0.02 -0.00 0.04 -0.04 1.79 1.80 2aaqA1 LYS 412 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2aaqA1 LYS 412 HG3 0.01 0.02 0.09 -0.04 1.46 1.54 2aaqA1 LYS 412 HD2 0.03 0.01 0.07 -0.04 1.69 1.75 2aaqA1 LYS 412 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2aaqA1 LYS 412 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2aaqA1 LYS 412 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 2aaqA1 ARG 413 H 0.07 -0.03 0.00 -0.55 8.46 7.96 2aaqA1 ARG 413 HA -0.01 0.08 0.49 -0.75 4.34 4.15 2aaqA1 ARG 413 HB2 0.06 0.05 0.07 -0.04 1.90 2.04 2aaqA1 ARG 413 HB3 0.14 -0.06 0.04 -0.04 1.80 1.88 2aaqA1 ARG 413 HG2 0.07 -0.06 -0.37 -0.04 1.67 1.28 2aaqA1 ARG 413 HG3 -0.01 0.04 0.00 -0.04 1.67 1.67 2aaqA1 ARG 413 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 2aaqA1 ARG 413 HD3 0.18 -0.01 -0.10 -0.04 3.22 3.26 2aaqA1 LYS 414 H -0.09 0.22 0.18 -0.55 8.42 8.17 2aaqA1 LYS 414 HA -0.76 0.13 0.74 -0.75 4.32 3.69 2aaqA1 LYS 414 HB2 -0.10 -0.03 -0.06 -0.04 1.87 1.64 2aaqA1 LYS 414 HB3 -0.16 -0.10 -0.00 -0.04 1.79 1.48 2aaqA1 LYS 414 HG2 -0.06 0.18 -0.20 -0.04 1.46 1.34 2aaqA1 LYS 414 HG3 -0.05 0.16 -0.72 -0.04 1.46 0.82 2aaqA1 LYS 414 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.47 2aaqA1 LYS 414 HD3 -0.01 -0.12 -0.08 -0.04 1.68 1.44 2aaqA1 LYS 414 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 2aaqA1 LYS 414 HE3 0.01 -0.14 -0.03 -0.04 2.99 2.79 2aaqA1 THR 415 H -0.47 0.38 0.20 -0.55 8.28 7.83 2aaqA1 THR 415 HA -0.06 0.11 0.62 -0.75 4.39 4.31 2aaqA1 THR 415 HB 0.05 0.03 0.11 -0.04 4.32 4.46 2aaqA1 THR 415 HG23 0.00 0.01 -0.29 -0.04 1.22 0.90 2aaqA1 LYS 416 H -0.03 0.12 0.13 -0.55 8.42 8.08 2aaqA1 LYS 416 HA -0.07 0.20 0.96 -0.75 4.32 4.66 2aaqA1 LYS 416 HB2 -0.08 0.01 0.11 -0.04 1.87 1.87 2aaqA1 LYS 416 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 2aaqA1 LYS 416 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2aaqA1 LYS 416 HG3 -0.06 -0.01 -0.35 -0.04 1.46 1.00 2aaqA1 LYS 416 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.52 2aaqA1 LYS 416 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 2aaqA1 LYS 416 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2aaqA1 LYS 416 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2aaqA1 CYS 417 H -0.31 0.48 0.41 -0.55 8.50 8.53 2aaqA1 CYS 417 HA -0.14 0.33 1.07 -0.75 4.58 5.08 2aaqA1 CYS 417 HB2 -0.36 -0.08 0.05 -0.04 2.97 2.53 2aaqA1 CYS 417 HB3 -1.39 0.00 0.14 -0.04 2.97 1.68 2aaqA1 VAL 418 H -0.05 0.49 0.39 -0.55 8.24 8.53 2aaqA1 VAL 418 HA 0.02 0.41 1.30 -0.75 4.13 5.11 2aaqA1 VAL 418 HB 0.03 0.01 0.04 -0.04 2.12 2.15 2aaqA1 VAL 418 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 2aaqA1 VAL 418 HG23 0.00 -0.02 -0.00 -0.04 0.95 0.89 2aaqA1 MET 419 H 0.07 0.58 0.42 -0.55 8.47 9.00 2aaqA1 MET 419 HA 0.03 0.20 0.99 -0.75 4.52 4.99 2aaqA1 MET 419 HB2 0.09 -0.02 0.01 -0.04 2.15 2.19 2aaqA1 MET 419 HB3 0.01 0.02 -0.03 -0.04 2.03 2.00 2aaqA1 MET 419 HG2 0.05 0.03 -0.16 -0.04 2.63 2.51 2aaqA1 MET 419 HG3 0.14 -0.05 -0.62 -0.04 2.56 2.00 2aaqA1 MET 419 HE3 0.08 -0.01 -0.25 -0.04 2.10 1.88 2aaqA1 LYS 420 H 0.00 0.54 0.36 -0.55 8.42 8.78 2aaqA1 LYS 420 HA 0.04 0.37 1.07 -0.75 4.32 5.04 2aaqA1 LYS 420 HB2 0.07 -0.04 -0.15 -0.04 1.87 1.71 2aaqA1 LYS 420 HB3 0.12 -0.10 0.15 -0.04 1.79 1.92 2aaqA1 LYS 420 HG2 0.09 -0.04 -0.17 -0.04 1.46 1.31 2aaqA1 LYS 420 HG3 0.04 0.17 0.01 -0.04 1.46 1.64 2aaqA1 LYS 420 HD2 0.06 0.04 -0.05 -0.04 1.69 1.70 2aaqA1 LYS 420 HD3 0.12 -0.18 -0.03 -0.04 1.68 1.55 2aaqA1 LYS 420 HE2 0.06 -0.08 -0.02 -0.04 2.99 2.91 2aaqA1 LYS 420 HE3 0.03 0.16 -0.06 -0.04 2.99 3.08 2aaqA1 MET 421 H 0.03 0.80 0.40 -0.55 8.47 9.15 2aaqA1 MET 421 HA -0.14 0.28 1.19 -0.75 4.52 5.10 2aaqA1 MET 421 HB2 -0.12 0.01 0.03 -0.04 2.15 2.03 2aaqA1 MET 421 HB3 0.05 -0.07 0.20 -0.04 2.03 2.17 2aaqA1 MET 421 HG2 -0.11 -0.01 -0.34 -0.04 2.63 2.12 2aaqA1 MET 421 HG3 -0.32 0.03 0.01 -0.04 2.56 2.24 2aaqA1 MET 421 HE3 -0.78 0.01 0.00 -0.04 2.10 1.29 2aaqA1 VAL 422 H -0.12 0.87 0.36 -0.55 8.24 8.80 2aaqA1 VAL 422 HA -0.04 0.15 0.98 -0.75 4.13 4.48 2aaqA1 VAL 422 HB -0.02 -0.04 0.14 -0.04 2.12 2.16 2aaqA1 VAL 422 HG13 0.02 0.01 -0.25 -0.04 0.97 0.71 2aaqA1 VAL 422 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.78 2aaqA1 CYS 423 H -0.06 0.60 0.37 -0.55 8.50 8.86 2aaqA1 CYS 423 HA -0.10 0.38 0.95 -0.75 4.58 5.06 2aaqA1 CYS 423 HB2 -0.01 0.07 0.09 -0.04 2.97 3.08 2aaqA1 CYS 423 HB3 -0.03 -0.10 -0.10 -0.04 2.97 2.70 2aaqA1 ALA 424 H -0.17 0.43 0.22 -0.55 8.40 8.32 2aaqA1 ALA 424 HA -0.24 0.41 1.14 -0.75 4.34 4.89 2aaqA1 ALA 424 HB3 -0.87 -0.01 0.02 -0.04 1.41 0.50 2aaqA1 ASN 425 H -0.14 0.52 0.24 -0.55 8.53 8.61 2aaqA1 ASN 425 HA -0.05 0.09 0.39 -0.75 4.76 4.44 2aaqA1 ASN 425 HB2 -0.07 0.13 0.26 -0.04 2.88 3.15 2aaqA1 ASN 425 HB3 -0.03 -0.16 0.25 -0.04 2.79 2.81 2aaqA1 ASN 425 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 2aaqA1 ASN 425 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.59 2aaqA1 LYS 426 H -0.02 0.15 0.18 -0.55 8.42 8.18 2aaqA1 LYS 426 HA -0.01 0.12 0.42 -0.75 4.32 4.10 2aaqA1 LYS 426 HB2 -0.01 0.01 0.16 -0.04 1.87 2.00 2aaqA1 LYS 426 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.85 2aaqA1 LYS 426 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.36 2aaqA1 LYS 426 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 2aaqA1 LYS 426 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2aaqA1 LYS 426 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2aaqA1 LYS 426 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2aaqA1 LYS 426 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2aaqA1 GLU 427 H -0.02 0.05 -0.05 -0.55 8.60 8.04 2aaqA1 GLU 427 HA -0.01 0.11 0.37 -0.75 4.29 4.01 2aaqA1 GLU 427 HB2 -0.01 0.01 0.08 -0.04 2.09 2.14 2aaqA1 GLU 427 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.03 2aaqA1 GLU 427 HG2 -0.03 -0.08 0.06 -0.04 2.34 2.25 2aaqA1 GLU 427 HG3 -0.03 -0.03 -0.22 -0.04 2.34 2.01 2aaqA1 GLU 428 H -0.04 0.29 -0.84 -0.55 8.60 7.46 2aaqA1 GLU 428 HA -0.05 0.07 0.08 -0.75 4.29 3.64 2aaqA1 GLU 428 HB2 -0.00 0.06 -0.01 -0.04 2.09 2.09 2aaqA1 GLU 428 HB3 0.02 -0.10 0.17 -0.04 1.99 2.04 2aaqA1 GLU 428 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 2aaqA1 GLU 428 HG3 0.01 0.21 -0.19 -0.04 2.34 2.34 2aaqA1 LYS 429 H -0.08 0.44 0.05 -0.55 8.42 8.27 2aaqA1 LYS 429 HA -0.03 0.11 0.55 -0.75 4.32 4.19 2aaqA1 LYS 429 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 2aaqA1 LYS 429 HB3 -0.11 -0.07 0.14 -0.04 1.79 1.71 2aaqA1 LYS 429 HG2 -0.03 0.00 -0.45 -0.04 1.46 0.95 2aaqA1 LYS 429 HG3 -0.00 0.27 -0.08 -0.04 1.46 1.61 2aaqA1 LYS 429 HD2 -0.01 -0.10 -0.05 -0.04 1.69 1.49 2aaqA1 LYS 429 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 2aaqA1 LYS 429 HE2 0.01 0.14 0.02 -0.04 2.99 3.13 2aaqA1 LYS 429 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 2aaqA1 VAL 430 H -0.05 0.53 0.24 -0.55 8.24 8.41 2aaqA1 VAL 430 HA -0.14 0.08 0.50 -0.75 4.13 3.82 2aaqA1 VAL 430 HB -0.02 0.05 0.01 -0.04 2.12 2.12 2aaqA1 VAL 430 HG13 -0.15 -0.02 -0.21 -0.04 0.97 0.55 2aaqA1 VAL 430 HG23 -0.63 -0.03 -0.26 -0.04 0.95 -0.01 2aaqA1 VAL 431 H -0.08 0.70 0.48 -0.55 8.24 8.80 2aaqA1 VAL 431 HA 0.01 0.23 0.91 -0.75 4.13 4.52 2aaqA1 VAL 431 HB 0.09 -0.15 0.11 -0.04 2.12 2.14 2aaqA1 VAL 431 HG13 -0.06 0.04 -0.12 -0.04 0.97 0.79 2aaqA1 VAL 431 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.76 2aaqA1 GLY 432 H -0.08 0.31 0.20 -0.55 8.43 8.32 2aaqA1 GLY 432 HA2 -0.08 0.17 0.84 -0.51 4.01 4.42 2aaqA1 GLY 432 HA3 -0.06 0.16 0.37 -0.51 4.01 3.97 2aaqA1 ILE 433 H -0.33 0.82 0.30 -0.55 8.25 8.48 2aaqA1 ILE 433 HA -0.33 0.30 1.05 -0.75 4.18 4.44 2aaqA1 ILE 433 HB -0.07 -0.04 0.02 -0.04 1.89 1.76 2aaqA1 ILE 433 HG12 -0.17 0.06 0.08 -0.04 1.49 1.41 2aaqA1 ILE 433 HG13 -0.13 -0.04 -0.51 -0.04 1.21 0.50 2aaqA1 ILE 433 HG23 -0.13 -0.01 -0.22 -0.04 0.93 0.52 2aaqA1 ILE 433 HD13 0.15 0.00 -0.13 -0.04 0.88 0.87 2aaqA1 HIS 434 H -0.24 0.63 0.36 -0.55 8.41 8.61 2aaqA1 HIS 434 HA 0.01 0.31 1.15 -0.75 4.63 5.34 2aaqA1 HIS 434 HB2 0.01 -0.06 0.08 -0.04 3.26 3.25 2aaqA1 HIS 434 HB3 0.04 -0.05 0.10 -0.04 3.20 3.25 2aaqA1 HIS 434 HD2 0.00 -0.06 -0.06 -0.04 6.97 6.80 2aaqA1 HIS 434 HE1 -0.03 0.20 -0.48 -0.04 7.75 7.39 2aaqA1 MET 435 H 0.08 0.69 0.45 -0.55 8.47 9.13 2aaqA1 MET 435 HA 0.04 0.18 0.72 -0.75 4.52 4.71 2aaqA1 MET 435 HB2 0.01 0.13 0.13 -0.04 2.15 2.39 2aaqA1 MET 435 HB3 -0.01 -0.01 -0.11 -0.04 2.03 1.86 2aaqA1 MET 435 HG2 -0.01 0.01 -0.11 -0.04 2.63 2.48 2aaqA1 MET 435 HG3 0.00 -0.07 -0.17 -0.04 2.56 2.28 2aaqA1 MET 435 HE3 0.00 0.02 -0.24 -0.04 2.10 1.84 2aaqA1 GLN 436 H 0.01 0.64 0.39 -0.55 8.47 8.96 2aaqA1 GLN 436 HA -0.01 0.28 0.94 -0.75 4.36 4.81 2aaqA1 GLN 436 HB2 -0.02 -0.07 -0.06 -0.04 2.15 1.96 2aaqA1 GLN 436 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.94 2aaqA1 GLN 436 HG2 -0.01 0.00 -0.23 -0.04 2.40 2.13 2aaqA1 GLN 436 HG3 -0.01 0.20 -0.19 -0.04 2.39 2.35 2aaqA1 GLN 436 HE21 -0.03 -0.12 -0.10 -0.04 6.97 6.68 2aaqA1 GLN 436 HE22 -0.01 0.58 -0.13 -0.04 7.69 8.08 2aaqA1 GLY 437 H 0.01 0.59 0.13 -0.55 8.43 8.62 2aaqA1 GLY 437 HA2 0.01 0.20 0.40 -0.51 4.01 4.11 2aaqA1 GLY 437 HA3 -0.02 0.11 0.75 -0.51 4.01 4.34 2aaqA1 LEU 438 H 0.05 0.23 0.14 -0.55 8.37 8.25 2aaqA1 LEU 438 HA 0.10 0.03 0.49 -0.75 4.35 4.22 2aaqA1 LEU 438 HB2 0.05 -0.03 0.14 -0.04 1.64 1.75 2aaqA1 LEU 438 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2aaqA1 LEU 438 HG 0.12 0.04 0.09 -0.04 1.64 1.84 2aaqA1 LEU 438 HD13 -0.15 0.02 -0.00 -0.04 0.93 0.75 2aaqA1 LEU 438 HD23 0.08 0.01 0.02 -0.04 0.89 0.96 2aaqA1 GLY 439 H 0.13 0.17 0.18 -0.55 8.43 8.37 2aaqA1 GLY 439 HA2 0.10 0.05 0.39 -0.51 4.01 4.03 2aaqA1 GLY 439 HA3 0.08 0.16 0.49 -0.51 4.01 4.23 2aaqA1 CYS 440 H 0.06 0.50 -0.70 -0.55 8.50 7.82 2aaqA1 CYS 440 HA 0.05 -0.02 0.17 -0.75 4.58 4.03 2aaqA1 CYS 440 HB2 0.01 0.26 -0.10 -0.04 2.97 3.09 2aaqA1 CYS 440 HB3 -0.01 -0.05 -0.25 -0.04 2.97 2.61 2aaqA1 ASP 441 H 0.02 0.09 -0.52 -0.55 8.40 7.45 2aaqA1 ASP 441 HA -0.18 0.08 0.35 -0.75 4.63 4.13 2aaqA1 ASP 441 HB2 -0.09 0.02 -0.00 -0.04 2.71 2.60 2aaqA1 ASP 441 HB3 -0.25 0.00 0.00 -0.04 2.70 2.41 2aaqA1 GLU 442 H 0.06 0.54 -0.08 -0.55 8.60 8.58 2aaqA1 GLU 442 HA 0.04 0.16 0.81 -0.75 4.29 4.56 2aaqA1 GLU 442 HB2 0.07 0.04 0.08 -0.04 2.09 2.24 2aaqA1 GLU 442 HB3 0.05 0.02 0.12 -0.04 1.99 2.13 2aaqA1 GLU 442 HG2 0.10 -0.10 -0.16 -0.04 2.34 2.15 2aaqA1 GLU 442 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 2aaqA1 MET 443 H 0.05 0.21 -0.36 -0.55 8.47 7.82 2aaqA1 MET 443 HA 0.10 0.18 0.63 -0.75 4.52 4.67 2aaqA1 MET 443 HB2 0.10 -0.00 -0.24 -0.04 2.15 1.97 2aaqA1 MET 443 HB3 0.10 0.02 -0.10 -0.04 2.03 2.00 2aaqA1 MET 443 HG2 0.36 0.02 -0.09 -0.04 2.63 2.88 2aaqA1 MET 443 HG3 0.22 -0.03 -0.01 -0.04 2.56 2.69 2aaqA1 MET 443 HE3 0.09 -0.02 -0.24 -0.04 2.10 1.90 2aaqA1 LEU 444 H 0.06 0.28 -0.19 -0.55 8.37 7.96 2aaqA1 LEU 444 HA 0.21 0.11 0.40 -0.75 4.35 4.31 2aaqA1 LEU 444 HB2 0.02 0.07 0.02 -0.04 1.64 1.71 2aaqA1 LEU 444 HB3 0.01 0.05 0.02 -0.04 1.64 1.67 2aaqA1 LEU 444 HG 0.04 -0.02 -0.32 -0.04 1.64 1.31 2aaqA1 LEU 444 HD13 0.05 -0.00 -0.22 -0.04 0.93 0.71 2aaqA1 LEU 444 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2aaqA1 GLN 445 H 0.03 0.19 -0.16 -0.55 8.47 7.99 2aaqA1 GLN 445 HA 0.02 0.04 0.26 -0.75 4.36 3.93 2aaqA1 GLN 445 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 2aaqA1 GLN 445 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 2aaqA1 GLN 445 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 2aaqA1 GLN 445 HG3 -0.01 0.02 -0.16 -0.04 2.39 2.20 2aaqA1 GLN 445 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.92 2aaqA1 GLN 445 HE22 0.00 0.01 -0.01 -0.04 7.69 7.66 2aaqA1 GLY 446 H -0.02 0.17 -0.38 -0.55 8.43 7.65 2aaqA1 GLY 446 HA2 -0.11 0.08 0.39 -0.51 4.01 3.86 2aaqA1 GLY 446 HA3 -0.21 0.09 0.23 -0.51 4.01 3.61 2aaqA1 PHE 447 H 0.07 0.26 -0.13 -0.55 8.34 7.99 2aaqA1 PHE 447 HA -0.10 0.06 0.44 -0.75 4.62 4.27 2aaqA1 PHE 447 HB2 0.02 0.08 0.08 -0.04 3.15 3.29 2aaqA1 PHE 447 HB3 0.11 -0.03 -0.05 -0.04 3.06 3.05 2aaqA1 PHE 447 HD2 -0.19 0.13 0.01 -0.04 7.28 7.19 2aaqA1 PHE 447 HE2 -0.16 -0.00 -0.08 -0.04 7.38 7.10 2aaqA1 PHE 447 HZ -0.02 0.05 -0.08 -0.04 7.32 7.23 2aaqA1 ALA 448 H 0.11 0.52 -0.26 -0.55 8.40 8.22 2aaqA1 ALA 448 HA 0.08 -0.01 0.31 -0.75 4.34 3.97 2aaqA1 ALA 448 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2aaqA1 VAL 449 H 0.00 0.42 -0.23 -0.55 8.24 7.88 2aaqA1 VAL 449 HA -0.00 0.03 0.35 -0.75 4.13 3.75 2aaqA1 VAL 449 HB -0.06 0.25 0.20 -0.04 2.12 2.47 2aaqA1 VAL 449 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2aaqA1 VAL 449 HG23 -0.03 0.03 0.06 -0.04 0.95 0.97 2aaqA1 ALA 450 H -0.02 0.36 -0.21 -0.55 8.40 7.98 2aaqA1 ALA 450 HA -0.01 0.04 0.37 -0.75 4.34 3.99 2aaqA1 ALA 450 HB3 -0.05 0.03 0.07 -0.04 1.41 1.41 2aaqA1 VAL 451 H 0.12 0.62 -0.17 -0.55 8.24 8.26 2aaqA1 VAL 451 HA 0.13 0.00 0.40 -0.75 4.13 3.91 2aaqA1 VAL 451 HB 0.08 0.11 0.11 -0.04 2.12 2.38 2aaqA1 VAL 451 HG13 0.04 0.03 -0.19 -0.04 0.97 0.81 2aaqA1 VAL 451 HG23 0.20 0.05 -0.09 -0.04 0.95 1.06 2aaqA1 LYS 452 H 0.04 0.53 -0.22 -0.55 8.42 8.22 2aaqA1 LYS 452 HA 0.03 0.04 0.54 -0.75 4.32 4.17 2aaqA1 LYS 452 HB2 0.01 0.04 0.09 -0.04 1.87 1.98 2aaqA1 LYS 452 HB3 0.01 0.07 0.06 -0.04 1.79 1.88 2aaqA1 LYS 452 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 2aaqA1 LYS 452 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 2aaqA1 LYS 452 HD2 -0.01 0.10 0.02 -0.04 1.69 1.76 2aaqA1 LYS 452 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2aaqA1 LYS 452 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2aaqA1 LYS 452 HE3 -0.03 0.03 0.01 -0.04 2.99 2.97 2aaqA1 MET 453 H 0.03 0.35 -0.32 -0.55 8.47 7.99 2aaqA1 MET 453 HA 0.01 0.07 0.59 -0.75 4.52 4.44 2aaqA1 MET 453 HB2 0.02 0.13 0.15 -0.04 2.15 2.41 2aaqA1 MET 453 HB3 0.01 -0.07 0.07 -0.04 2.03 2.00 2aaqA1 MET 453 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.57 2aaqA1 MET 453 HG3 -0.00 0.11 0.01 -0.04 2.56 2.64 2aaqA1 MET 453 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2aaqA1 GLY 454 H 0.04 0.23 -0.46 -0.55 8.43 7.71 2aaqA1 GLY 454 HA2 0.04 0.07 0.27 -0.51 4.01 3.87 2aaqA1 GLY 454 HA3 0.03 0.07 0.64 -0.51 4.01 4.24 2aaqA1 ALA 455 H 0.09 0.32 0.07 -0.55 8.40 8.33 2aaqA1 ALA 455 HA 0.10 -0.00 0.30 -0.75 4.34 3.98 2aaqA1 ALA 455 HB3 0.30 0.00 -0.06 -0.04 1.41 1.61 2aaqA1 THR 456 H 0.12 0.04 0.24 -0.55 8.28 8.14 2aaqA1 THR 456 HA -0.01 0.17 1.01 -0.75 4.39 4.80 2aaqA1 THR 456 HB 0.00 0.26 0.14 -0.04 4.32 4.69 2aaqA1 THR 456 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 2aaqA1 LYS 457 H -0.05 0.68 0.29 -0.55 8.42 8.79 2aaqA1 LYS 457 HA -0.22 0.05 0.41 -0.75 4.32 3.81 2aaqA1 LYS 457 HB2 -0.08 0.05 0.14 -0.04 1.87 1.94 2aaqA1 LYS 457 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 2aaqA1 LYS 457 HG2 -0.26 0.01 -0.03 -0.04 1.46 1.14 2aaqA1 LYS 457 HG3 -0.15 -0.01 -0.18 -0.04 1.46 1.08 2aaqA1 LYS 457 HD2 -0.26 -0.05 0.11 -0.04 1.69 1.44 2aaqA1 LYS 457 HD3 -0.42 -0.03 -0.00 -0.04 1.68 1.18 2aaqA1 LYS 457 HE2 -0.26 -0.02 -0.02 -0.04 2.99 2.65 2aaqA1 LYS 457 HE3 -0.41 -0.04 -0.00 -0.04 2.99 2.50 2aaqA1 ALA 458 H 0.01 0.15 -0.24 -0.55 8.40 7.76 2aaqA1 ALA 458 HA 0.01 0.11 0.35 -0.75 4.34 4.06 2aaqA1 ALA 458 HB3 0.01 0.02 0.01 -0.04 1.41 1.42 2aaqA1 ASP 459 H 0.10 0.04 -0.22 -0.55 8.40 7.78 2aaqA1 ASP 459 HA 0.06 0.07 0.36 -0.75 4.63 4.37 2aaqA1 ASP 459 HB2 0.23 0.05 0.20 -0.04 2.71 3.16 2aaqA1 ASP 459 HB3 0.09 0.06 0.03 -0.04 2.70 2.83 2aaqA1 PHE 460 H 0.43 0.34 -0.30 -0.55 8.34 8.25 2aaqA1 PHE 460 HA 0.05 0.01 0.44 -0.75 4.62 4.37 2aaqA1 PHE 460 HB2 -0.01 0.15 0.19 -0.04 3.15 3.44 2aaqA1 PHE 460 HB3 0.03 0.05 0.01 -0.04 3.06 3.10 2aaqA1 PHE 460 HD2 0.05 0.10 -0.10 -0.04 7.28 7.29 2aaqA1 PHE 460 HE2 -0.02 -0.06 -0.12 -0.04 7.38 7.13 2aaqA1 PHE 460 HZ 0.16 -0.02 -0.09 -0.04 7.32 7.33 2aaqA1 ASP 461 H 0.13 0.49 0.03 -0.55 8.40 8.50 2aaqA1 ASP 461 HA 0.05 0.28 0.47 -0.75 4.63 4.68 2aaqA1 ASP 461 HB2 0.01 -0.05 0.08 -0.04 2.71 2.70 2aaqA1 ASP 461 HB3 -0.00 -0.05 0.08 -0.04 2.70 2.68 2aaqA1 ASN 462 H 0.04 0.38 -0.44 -0.55 8.53 7.97 2aaqA1 ASN 462 HA 0.01 0.07 0.63 -0.75 4.76 4.72 2aaqA1 ASN 462 HB2 0.01 0.06 0.02 -0.04 2.88 2.93 2aaqA1 ASN 462 HB3 0.00 -0.09 0.10 -0.04 2.79 2.77 2aaqA1 ASN 462 HD21 0.01 -0.10 -0.11 -0.04 7.03 6.79 2aaqA1 ASN 462 HD22 0.02 -0.04 -0.13 -0.04 7.74 7.55 2aaqA1 THR 463 H 0.02 0.45 -0.42 -0.55 8.28 7.77 2aaqA1 THR 463 HA -0.02 0.02 0.76 -0.75 4.39 4.40 2aaqA1 THR 463 HB -0.03 0.16 0.17 -0.04 4.32 4.58 2aaqA1 THR 463 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.96 2aaqA1 VAL 464 H -0.01 0.09 0.12 -0.55 8.24 7.88 2aaqA1 VAL 464 HA 0.00 0.06 0.39 -0.75 4.13 3.82 2aaqA1 VAL 464 HB -0.01 -0.05 0.07 -0.04 2.12 2.10 2aaqA1 VAL 464 HG13 0.00 0.05 -0.05 -0.04 0.97 0.92 2aaqA1 VAL 464 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 2aaqA1 ALA 465 H 0.01 0.10 0.14 -0.55 8.40 8.11 2aaqA1 ALA 465 HA 0.03 0.04 0.37 -0.75 4.34 4.03 2aaqA1 ALA 465 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 2aaqA1 ILE 466 H 0.04 0.08 0.02 -0.55 8.25 7.85 2aaqA1 ILE 466 HA 0.04 0.21 0.67 -0.75 4.18 4.34 2aaqA1 ILE 466 HB 0.03 -0.17 0.12 -0.04 1.89 1.83 2aaqA1 ILE 466 HG12 -0.00 0.10 -0.10 -0.04 1.49 1.46 2aaqA1 ILE 466 HG13 0.00 0.04 -0.06 -0.04 1.21 1.15 2aaqA1 ILE 466 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 2aaqA1 ILE 466 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.75 2aaqA1 HIS 467 H 0.13 0.31 -0.05 -0.55 8.41 8.26 2aaqA1 HIS 467 HA 0.01 -0.05 0.81 -0.75 4.63 4.64 2aaqA1 HIS 467 HB2 -0.00 -0.02 -0.11 -0.04 3.26 3.10 2aaqA1 HIS 467 HB3 0.00 0.06 0.04 -0.04 3.20 3.26 2aaqA1 HIS 467 HD2 0.00 0.03 -0.29 -0.04 6.97 6.66 2aaqA1 HIS 467 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2aaqA1 PRO 468 HA -0.68 -0.02 0.46 -0.51 4.44 3.69 2aaqA1 PRO 468 HB2 -0.34 0.01 0.01 -0.04 2.28 1.92 2aaqA1 PRO 468 HB3 -1.23 0.04 0.06 -0.04 2.02 0.84 2aaqA1 PRO 468 HG2 -0.12 0.00 0.18 -0.04 2.03 2.05 2aaqA1 PRO 468 HG3 -0.12 0.05 0.06 -0.04 2.03 1.99 2aaqA1 PRO 468 HD2 -0.06 0.09 0.39 -0.04 3.68 4.06 2aaqA1 PRO 468 HD3 -0.03 0.12 -0.09 -0.04 3.65 3.61 2aaqA1 THR 469 H -0.09 0.23 0.22 -0.55 8.28 8.09 2aaqA1 THR 469 HA 0.00 0.20 0.67 -0.75 4.39 4.52 2aaqA1 THR 469 HB 0.04 -0.21 0.18 -0.04 4.32 4.29 2aaqA1 THR 469 HG23 -0.00 0.05 -0.28 -0.04 1.22 0.94 2aaqA1 SER 470 H 0.09 0.14 0.16 -0.55 8.46 8.30 2aaqA1 SER 470 HA 0.18 0.21 0.69 -0.75 4.49 4.82 2aaqA1 SER 470 HB2 0.16 -0.00 0.07 -0.04 3.95 4.14 2aaqA1 SER 470 HB3 0.31 0.05 -0.03 -0.04 3.93 4.22 2aaqA1 SER 471 H 0.11 0.04 0.06 -0.55 8.46 8.13 2aaqA1 SER 471 HA 0.16 0.08 0.25 -0.75 4.49 4.23 2aaqA1 SER 471 HB2 0.24 0.09 0.01 -0.04 3.95 4.25 2aaqA1 SER 471 HB3 0.13 -0.01 0.08 -0.04 3.93 4.09 2aaqA1 GLU 472 H 0.07 0.09 -0.53 -0.55 8.60 7.68 2aaqA1 GLU 472 HA 0.09 0.07 0.27 -0.75 4.29 3.97 2aaqA1 GLU 472 HB2 0.06 0.02 -0.09 -0.04 2.09 2.04 2aaqA1 GLU 472 HB3 0.05 0.08 -0.10 -0.04 1.99 1.99 2aaqA1 GLU 472 HG2 0.01 0.09 -0.19 -0.04 2.34 2.21 2aaqA1 GLU 472 HG3 -0.00 0.07 -0.34 -0.04 2.34 2.03 2aaqA1 GLU 473 H 0.03 0.57 -0.47 -0.55 8.60 8.18 2aaqA1 GLU 473 HA -0.04 0.08 0.29 -0.75 4.29 3.86 2aaqA1 GLU 473 HB2 0.06 0.12 -0.02 -0.04 2.09 2.20 2aaqA1 GLU 473 HB3 -0.02 -0.04 -0.09 -0.04 1.99 1.80 2aaqA1 GLU 473 HG2 -0.24 0.03 0.03 -0.04 2.34 2.12 2aaqA1 GLU 473 HG3 -0.86 -0.04 -0.06 -0.04 2.34 1.34 2aaqA1 LEU 474 H 0.06 0.53 -0.36 -0.55 8.37 8.06 2aaqA1 LEU 474 HA -0.01 0.04 0.42 -0.75 4.35 4.05 2aaqA1 LEU 474 HB2 -0.03 0.26 0.10 -0.04 1.64 1.92 2aaqA1 LEU 474 HB3 -0.20 -0.01 -0.08 -0.04 1.64 1.31 2aaqA1 LEU 474 HG -0.13 -0.05 -0.12 -0.04 1.64 1.30 2aaqA1 LEU 474 HD13 -0.90 -0.02 -0.09 -0.04 0.93 -0.12 2aaqA1 LEU 474 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 2aaqA1 VAL 475 H 0.12 0.27 -0.29 -0.55 8.24 7.79 2aaqA1 VAL 475 HA 0.23 0.11 0.65 -0.75 4.13 4.36 2aaqA1 VAL 475 HB 0.08 0.31 0.14 -0.04 2.12 2.61 2aaqA1 VAL 475 HG13 0.13 -0.06 -0.08 -0.04 0.97 0.92 2aaqA1 VAL 475 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.83 2aaqA1 THR 476 H 0.03 0.19 -0.64 -0.55 8.28 7.32 2aaqA1 THR 476 HA -0.01 0.24 0.74 -0.75 4.39 4.60 2aaqA1 THR 476 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 2aaqA1 THR 476 HG23 0.01 0.00 -0.21 -0.04 1.22 0.98 2aaqA1 LEU 477 H -0.04 0.15 -0.22 -0.55 8.37 7.72 2aaqA1 LEU 477 HA -0.02 0.03 0.47 -0.75 4.35 4.08 2aaqA1 LEU 477 HB2 -0.16 0.00 0.06 -0.04 1.64 1.50 2aaqA1 LEU 477 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 2aaqA1 LEU 477 HG -0.01 0.16 0.07 -0.04 1.64 1.82 2aaqA1 LEU 477 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 2aaqA1 LEU 477 HD23 0.04 -0.04 -0.17 -0.04 0.89 0.68 2aaqA1 ARG 478 H 0.01 0.17 0.10 -0.55 8.46 8.18 2aaqA1 ARG 478 HA -0.09 0.24 0.65 -0.75 4.34 4.40 2aaqA1 ARG 478 HB2 0.02 -0.02 0.08 -0.04 1.90 1.94 2aaqA1 ARG 478 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 2aaqA1 ARG 478 HG2 -0.02 0.16 -0.09 -0.04 1.67 1.69 2aaqA1 ARG 478 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.53 2aaqA1 ARG 478 HD2 -0.05 -0.04 -0.16 -0.04 3.22 2.93 2aaqA1 ARG 478 HD3 -0.07 0.09 -1.11 -0.04 3.22 2.09