============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 14 0.840 27.980 13.108 46.573 -99.200 -91.000 TYR 19 0.840 26.888 30.806 55.992 -99.200 -91.000 PHE 27 1.000 31.246 22.611 55.471 -99.200 -91.000 PHE 47 1.000 22.381 13.518 64.522 -99.200 -91.000 PHE 48 1.000 29.489 10.623 64.966 -99.200 -91.000 TYR 59 0.840 27.593 5.780 66.171 -99.200 -91.000 TRP 63 1.040 22.726 6.062 52.304 -99.200 -91.000 TRP6 63 1.020 24.367 7.356 51.188 -99.200 -91.000 HIS 67 0.900 12.682 9.014 41.415 -99.200 -91.000 TRP 73 1.040 8.762 13.904 56.796 -99.200 -91.000 TRP6 73 1.020 9.383 15.968 55.827 -99.200 -91.000 PHE 79 1.000 21.858 15.405 56.242 -99.200 -91.000 PHE 85 1.000 22.140 24.884 66.153 -99.200 -91.000 TYR 87 0.840 29.214 18.903 58.901 -99.200 -91.000 HIS 95 0.900 22.925 33.256 59.104 -99.200 -91.000 TYR 96 0.840 14.592 36.330 55.829 -99.200 -91.000 PHE 97 1.000 18.593 28.132 57.552 -99.200 -91.000 TYR 112 0.840 4.046 16.481 56.582 -99.200 -91.000 PHE 118 1.000 9.064 29.668 59.036 -99.200 -91.000 PHE 121 1.000 16.631 22.854 63.066 -99.200 -91.000 TYR 127 0.840 11.753 30.934 47.100 -99.200 -91.000 TRP 140 1.040 18.894 32.896 33.840 -99.200 -91.000 TRP6 140 1.020 17.764 33.825 35.695 -99.200 -91.000 HIS 163 0.900 14.787 12.719 38.177 -99.200 -91.000 TYR 171 0.840 5.108 28.883 38.971 -99.200 -91.000 HIS 179 0.900 10.733 10.472 36.698 -99.200 -91.000 TYR 189 0.840 26.293 -0.750 39.657 -99.200 -91.000 PHE 190 1.000 28.550 -1.166 29.084 -99.200 -91.000 TYR 218 0.840 42.500 7.487 32.905 -99.200 -91.000 TYR 220 0.840 36.551 9.798 25.122 -99.200 -91.000 PHE 229 1.000 34.495 -0.415 20.004 -99.200 -91.000 TYR 232 0.840 40.107 4.278 22.397 -99.200 -91.000 TRP 239 1.040 43.296 7.457 20.222 -99.200 -91.000 TRP6 239 1.020 41.775 9.119 20.941 -99.200 -91.000 TYR 243 0.840 43.219 2.819 38.783 -99.200 -91.000 PHE 254 1.000 44.888 -2.774 41.557 -99.200 -91.000 TYR 260 0.840 38.178 -1.715 22.631 -99.200 -91.000 PHE 263 1.000 35.027 3.868 22.608 -99.200 -91.000 PHE 269 1.000 23.744 9.563 30.731 -99.200 -91.000 PHE 270 1.000 24.449 10.277 24.321 -99.200 -91.000 HIS 271 0.900 23.578 3.882 20.626 -99.200 -91.000 PHE 274 1.000 25.725 -0.189 23.063 -99.200 -91.000 PHE 279 1.000 14.633 4.079 29.271 -99.200 -91.000 TYR 303 0.840 12.188 20.430 20.251 -99.200 -91.000 PHE 315 1.000 30.293 10.788 32.036 -99.200 -91.000 PHE 318 1.000 24.849 14.131 28.745 -99.200 -91.000 HIS 353 0.900 25.781 25.959 33.674 -99.200 -91.000 HIS 354 0.900 31.221 29.020 35.203 -99.200 -91.000 TYR 358 0.840 28.688 20.076 43.301 -99.200 -91.000 TRP 361 1.040 24.641 25.450 47.480 -99.200 -91.000 TRP6 361 1.020 26.130 27.273 47.261 -99.200 -91.000 PHE 362 1.000 26.289 30.081 39.949 -99.200 -91.000 PHE 373 1.000 16.140 34.140 49.797 -99.200 -91.000 TYR 374 0.840 17.373 38.556 52.354 -99.200 -91.000 HIS 378 0.900 6.200 31.711 51.704 -99.200 -91.000 TYR 383 0.840 5.139 28.106 60.422 -99.200 -91.000 HIS 393 0.900 2.660 30.154 44.795 -99.200 -91.000 PHE 397 1.000 13.670 34.945 43.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxmA1 GLY 3 HA2 -0.10 -0.08 0.16 -0.51 4.01 3.48 3dxmA1 GLY 3 HA3 -0.10 -0.04 0.20 -0.51 4.01 3.56 3dxmA1 ARG 4 H -0.05 0.06 0.10 -0.55 8.46 8.02 3dxmA1 ARG 4 HA -0.03 0.12 0.51 -0.75 4.34 4.18 3dxmA1 ARG 4 HB2 -0.02 0.01 0.11 -0.04 1.90 1.95 3dxmA1 ARG 4 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.81 3dxmA1 ARG 4 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.62 3dxmA1 ARG 4 HG3 -0.03 -0.05 0.13 -0.04 1.67 1.68 3dxmA1 ARG 4 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3dxmA1 ARG 4 HD3 -0.03 0.09 -0.22 -0.04 3.22 3.03 3dxmA1 LEU 5 H -0.04 0.03 -0.33 -0.55 8.37 7.48 3dxmA1 LEU 5 HA 0.01 0.21 0.96 -0.75 4.35 4.78 3dxmA1 LEU 5 HB2 -0.14 0.03 0.07 -0.04 1.64 1.56 3dxmA1 LEU 5 HB3 -0.07 0.10 -0.02 -0.04 1.64 1.60 3dxmA1 LEU 5 HG -0.05 -0.15 -0.10 -0.04 1.64 1.30 3dxmA1 LEU 5 HD13 -0.13 0.00 -0.01 -0.04 0.93 0.75 3dxmA1 LEU 5 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 3dxmA1 PRO 6 HA 0.14 0.10 0.54 -0.51 4.44 4.71 3dxmA1 PRO 6 HB2 0.16 0.05 0.07 -0.04 2.28 2.52 3dxmA1 PRO 6 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 3dxmA1 PRO 6 HG2 0.13 -0.03 0.07 -0.04 2.03 2.16 3dxmA1 PRO 6 HG3 -0.05 -0.00 0.07 -0.04 2.03 2.01 3dxmA1 PRO 6 HD2 0.03 0.02 0.26 -0.04 3.68 3.95 3dxmA1 PRO 6 HD3 0.01 0.21 0.19 -0.04 3.65 4.01 3dxmA1 ALA 7 H 0.14 0.16 0.18 -0.55 8.40 8.33 3dxmA1 ALA 7 HA 0.20 0.06 0.56 -0.75 4.34 4.40 3dxmA1 ALA 7 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 3dxmA1 CYS 8 H -0.32 0.60 0.33 -0.55 8.50 8.55 3dxmA1 CYS 8 HA -0.43 0.15 0.83 -0.75 4.58 4.38 3dxmA1 CYS 8 HB2 -1.72 -0.01 0.11 -0.04 2.97 1.31 3dxmA1 CYS 8 HB3 -0.66 -0.06 -0.03 -0.04 2.97 2.19 3dxmA1 VAL 9 H -0.12 0.78 0.37 -0.55 8.24 8.72 3dxmA1 VAL 9 HA -0.12 0.23 1.01 -0.75 4.13 4.49 3dxmA1 VAL 9 HB -0.26 -0.04 -0.06 -0.04 2.12 1.72 3dxmA1 VAL 9 HG13 -0.71 -0.01 -0.25 -0.04 0.97 -0.04 3dxmA1 VAL 9 HG23 -0.41 0.01 -0.33 -0.04 0.95 0.18 3dxmA1 VAL 10 H 0.07 0.69 0.28 -0.55 8.24 8.73 3dxmA1 VAL 10 HA 0.24 0.26 1.15 -0.75 4.13 5.02 3dxmA1 VAL 10 HB 0.16 -0.01 0.11 -0.04 2.12 2.34 3dxmA1 VAL 10 HG13 0.14 -0.03 -0.21 -0.04 0.97 0.83 3dxmA1 VAL 10 HG23 0.13 0.00 -0.24 -0.04 0.95 0.80 3dxmA1 ASP 11 H 0.28 0.83 0.28 -0.55 8.40 9.25 3dxmA1 ASP 11 HA 0.12 0.12 0.92 -0.75 4.63 5.04 3dxmA1 ASP 11 HB2 0.22 0.05 -0.11 -0.04 2.71 2.84 3dxmA1 ASP 11 HB3 0.31 -0.01 0.22 -0.04 2.70 3.18 3dxmA1 CYS 12 H 0.08 0.25 0.13 -0.55 8.50 8.41 3dxmA1 CYS 12 HA 0.07 0.04 0.91 -0.75 4.58 4.85 3dxmA1 CYS 12 HB2 0.00 0.04 0.19 -0.04 2.97 3.17 3dxmA1 CYS 12 HB3 -0.06 0.10 0.00 -0.04 2.97 2.96 3dxmA1 GLY 13 H 0.09 0.46 0.33 -0.55 8.43 8.76 3dxmA1 GLY 13 HA2 0.07 0.12 0.65 -0.51 4.01 4.33 3dxmA1 GLY 13 HA3 0.11 -0.04 0.51 -0.51 4.01 4.09 3dxmA1 THR 14 H 0.06 -0.01 0.24 -0.55 8.28 8.02 3dxmA1 THR 14 HA 0.03 0.44 0.83 -0.75 4.39 4.93 3dxmA1 THR 14 HB -0.01 0.12 0.21 -0.04 4.32 4.59 3dxmA1 THR 14 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 3dxmA1 GLY 15 H 0.05 -0.12 0.17 -0.55 8.43 7.98 3dxmA1 GLY 15 HA2 0.23 0.25 0.69 -0.51 4.01 4.66 3dxmA1 GLY 15 HA3 -0.17 0.02 0.34 -0.51 4.01 3.69 3dxmA1 TYR 16 H 0.11 0.05 -0.02 -0.55 8.29 7.87 3dxmA1 TYR 16 HA 0.10 0.24 0.40 -0.75 4.56 4.55 3dxmA1 TYR 16 HB2 0.10 -0.17 -0.06 -0.04 3.06 2.90 3dxmA1 TYR 16 HB3 0.08 0.09 -0.15 -0.04 2.98 2.95 3dxmA1 TYR 16 HD2 0.08 -0.12 -0.24 -0.04 7.15 6.82 3dxmA1 TYR 16 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.81 3dxmA1 THR 17 H 0.20 1.01 0.28 -0.55 8.28 9.22 3dxmA1 THR 17 HA 0.12 0.13 1.13 -0.75 4.39 5.02 3dxmA1 THR 17 HB 0.23 0.04 0.07 -0.04 4.32 4.62 3dxmA1 THR 17 HG23 0.19 0.01 -0.31 -0.04 1.22 1.07 3dxmA1 LYS 18 H 0.10 0.75 0.36 -0.55 8.42 9.07 3dxmA1 LYS 18 HA -0.21 0.30 1.11 -0.75 4.32 4.76 3dxmA1 LYS 18 HB2 0.11 -0.07 0.23 -0.04 1.87 2.11 3dxmA1 LYS 18 HB3 -0.47 0.05 0.04 -0.04 1.79 1.38 3dxmA1 LYS 18 HG2 -0.27 -0.06 0.01 -0.04 1.46 1.10 3dxmA1 LYS 18 HG3 -0.57 0.09 0.01 -0.04 1.46 0.95 3dxmA1 LYS 18 HD2 0.05 -0.02 -0.17 -0.04 1.69 1.51 3dxmA1 LYS 18 HD3 0.04 -0.17 -0.68 -0.04 1.68 0.82 3dxmA1 LYS 18 HE2 0.15 0.11 0.04 -0.04 2.99 3.25 3dxmA1 LYS 18 HE3 0.23 -0.07 -0.01 -0.04 2.99 3.10 3dxmA1 LEU 19 H -0.16 0.63 0.33 -0.55 8.37 8.63 3dxmA1 LEU 19 HA 0.25 0.42 1.20 -0.75 4.35 5.46 3dxmA1 LEU 19 HB2 0.05 0.08 0.01 -0.04 1.64 1.73 3dxmA1 LEU 19 HB3 0.06 -0.05 -0.08 -0.04 1.64 1.53 3dxmA1 LEU 19 HG 0.10 -0.04 0.06 -0.04 1.64 1.72 3dxmA1 LEU 19 HD13 -0.14 0.01 -0.08 -0.04 0.93 0.68 3dxmA1 LEU 19 HD23 -0.06 -0.03 -0.24 -0.04 0.89 0.52 3dxmA1 GLY 20 H 0.25 0.59 0.37 -0.55 8.43 9.10 3dxmA1 GLY 20 HA2 0.05 0.09 0.43 -0.51 4.01 4.07 3dxmA1 GLY 20 HA3 0.15 -0.05 0.53 -0.51 4.01 4.13 3dxmA1 TYR 21 H 0.38 0.14 0.18 -0.55 8.29 8.44 3dxmA1 TYR 21 HA 0.03 0.24 1.02 -0.75 4.56 5.09 3dxmA1 TYR 21 HB2 0.06 -0.07 0.09 -0.04 3.06 3.10 3dxmA1 TYR 21 HB3 0.03 0.14 0.01 -0.04 2.98 3.12 3dxmA1 TYR 21 HD2 0.00 0.07 -0.08 -0.04 7.15 7.10 3dxmA1 TYR 21 HE2 -0.28 0.04 -0.04 -0.04 6.85 6.53 3dxmA1 ALA 22 H 0.03 0.72 0.19 -0.55 8.40 8.80 3dxmA1 ALA 22 HA -0.22 -0.05 0.38 -0.75 4.34 3.69 3dxmA1 ALA 22 HB3 -0.17 -0.01 -0.10 -0.04 1.41 1.09 3dxmA1 GLY 23 H -0.12 0.26 0.06 -0.55 8.43 8.08 3dxmA1 GLY 23 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 3dxmA1 GLY 23 HA3 0.03 0.18 0.78 -0.51 4.01 4.49 3dxmA1 ASN 24 H 0.17 0.34 -0.28 -0.55 8.53 8.22 3dxmA1 ASN 24 HA 0.15 0.04 0.54 -0.75 4.76 4.74 3dxmA1 ASN 24 HB2 0.46 0.10 0.04 -0.04 2.88 3.43 3dxmA1 ASN 24 HB3 0.19 -0.07 0.07 -0.04 2.79 2.94 3dxmA1 ASN 24 HD21 0.17 -0.02 0.01 -0.04 7.03 7.15 3dxmA1 ASN 24 HD22 0.31 0.02 0.12 -0.04 7.74 8.15 3dxmA1 THR 25 H 0.19 0.07 0.15 -0.55 8.28 8.14 3dxmA1 THR 25 HA 0.51 0.15 0.54 -0.75 4.39 4.84 3dxmA1 THR 25 HB 0.14 -0.04 0.10 -0.04 4.32 4.49 3dxmA1 THR 25 HG23 0.10 -0.01 -0.12 -0.04 1.22 1.14 3dxmA1 GLU 26 H 0.13 0.09 0.00 -0.55 8.60 8.27 3dxmA1 GLU 26 HA 0.06 0.16 0.78 -0.75 4.29 4.54 3dxmA1 GLU 26 HB2 -0.08 0.01 -0.03 -0.04 2.09 1.94 3dxmA1 GLU 26 HB3 -0.13 0.06 0.04 -0.04 1.99 1.92 3dxmA1 GLU 26 HG2 0.06 -0.11 -0.32 -0.04 2.34 1.93 3dxmA1 GLU 26 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.24 3dxmA1 PRO 27 HA -1.85 0.08 0.34 -0.51 4.44 2.50 3dxmA1 PRO 27 HB2 -0.79 0.04 -0.11 -0.04 2.28 1.38 3dxmA1 PRO 27 HB3 -1.48 0.01 -0.07 -0.04 2.02 0.43 3dxmA1 PRO 27 HG2 -0.94 -0.04 -0.00 -0.04 2.03 1.01 3dxmA1 PRO 27 HG3 -1.30 0.03 -0.10 -0.04 2.03 0.62 3dxmA1 PRO 27 HD2 -0.51 0.09 0.10 -0.04 3.68 3.32 3dxmA1 PRO 27 HD3 -0.26 0.13 0.14 -0.04 3.65 3.62 3dxmA1 GLN 28 H -0.39 0.23 0.37 -0.55 8.47 8.13 3dxmA1 GLN 28 HA -0.38 0.09 0.58 -0.75 4.36 3.90 3dxmA1 GLN 28 HB2 -0.11 -0.01 0.26 -0.04 2.15 2.26 3dxmA1 GLN 28 HB3 -0.61 0.03 0.06 -0.04 2.02 1.46 3dxmA1 GLN 28 HG2 0.04 0.04 0.09 -0.04 2.40 2.53 3dxmA1 GLN 28 HG3 -0.16 0.01 0.08 -0.04 2.39 2.28 3dxmA1 GLN 28 HE21 -0.01 0.15 -0.03 -0.04 6.97 7.04 3dxmA1 GLN 28 HE22 -0.12 -0.00 -0.14 -0.04 7.69 7.39 3dxmA1 PHE 29 H -0.25 0.46 0.13 -0.55 8.34 8.13 3dxmA1 PHE 29 HA -0.17 0.16 0.69 -0.75 4.62 4.55 3dxmA1 PHE 29 HB2 -0.18 -0.07 0.01 -0.04 3.15 2.87 3dxmA1 PHE 29 HB3 -0.20 -0.06 -0.03 -0.04 3.06 2.74 3dxmA1 PHE 29 HD2 -0.03 -0.06 -0.10 -0.04 7.28 7.05 3dxmA1 PHE 29 HE2 0.09 0.06 -0.10 -0.04 7.38 7.39 3dxmA1 PHE 29 HZ 0.08 0.08 0.02 -0.04 7.32 7.46 3dxmA1 ILE 30 H -0.04 0.30 0.07 -0.55 8.25 8.02 3dxmA1 ILE 30 HA -0.18 0.23 0.88 -0.75 4.18 4.36 3dxmA1 ILE 30 HB -0.23 0.01 0.15 -0.04 1.89 1.78 3dxmA1 ILE 30 HG12 -0.85 -0.05 -0.05 -0.04 1.49 0.50 3dxmA1 ILE 30 HG13 -0.47 0.00 -0.66 -0.04 1.21 0.05 3dxmA1 ILE 30 HG23 -0.34 -0.02 -0.12 -0.04 0.93 0.41 3dxmA1 ILE 30 HD13 -0.45 0.01 -0.08 -0.04 0.88 0.32 3dxmA1 ILE 31 H 0.03 0.65 0.28 -0.55 8.25 8.66 3dxmA1 ILE 31 HA 0.10 0.24 1.09 -0.75 4.18 4.85 3dxmA1 ILE 31 HB -0.08 -0.09 0.16 -0.04 1.89 1.83 3dxmA1 ILE 31 HG12 -0.06 0.08 0.04 -0.04 1.49 1.51 3dxmA1 ILE 31 HG13 0.09 0.01 -0.20 -0.04 1.21 1.06 3dxmA1 ILE 31 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.50 3dxmA1 ILE 31 HD13 -0.46 0.01 -0.11 -0.04 0.88 0.27 3dxmA1 PRO 32 HA 0.03 0.21 0.24 -0.51 4.44 4.42 3dxmA1 PRO 32 HB2 -0.17 -0.02 -0.04 -0.04 2.28 2.01 3dxmA1 PRO 32 HB3 0.02 0.11 -0.00 -0.04 2.02 2.11 3dxmA1 PRO 32 HG2 0.09 0.05 -0.02 -0.04 2.03 2.11 3dxmA1 PRO 32 HG3 0.21 0.12 0.08 -0.04 2.03 2.40 3dxmA1 PRO 32 HD2 0.03 -0.18 0.27 -0.04 3.68 3.76 3dxmA1 PRO 32 HD3 0.16 0.24 0.31 -0.04 3.65 4.32 3dxmA1 SER 33 H 0.11 0.03 -0.33 -0.55 8.46 7.72 3dxmA1 SER 33 HA -0.07 0.14 0.44 -0.75 4.49 4.24 3dxmA1 SER 33 HB2 0.10 0.07 -0.16 -0.04 3.95 3.92 3dxmA1 SER 33 HB3 -0.21 0.09 -0.02 -0.04 3.93 3.75 3dxmA1 CYS 34 H -0.19 0.51 -0.22 -0.55 8.50 8.05 3dxmA1 CYS 34 HA -0.54 0.30 1.08 -0.75 4.58 4.66 3dxmA1 CYS 34 HB2 -1.15 0.10 -0.06 -0.04 2.97 1.82 3dxmA1 CYS 34 HB3 -2.98 -0.05 -0.25 -0.04 2.97 -0.36 3dxmA1 ILE 35 H -0.22 0.59 0.33 -0.55 8.25 8.40 3dxmA1 ILE 35 HA 0.07 0.27 1.09 -0.75 4.18 4.86 3dxmA1 ILE 35 HB 0.22 -0.03 -0.10 -0.04 1.89 1.94 3dxmA1 ILE 35 HG12 0.01 0.01 -0.40 -0.04 1.49 1.07 3dxmA1 ILE 35 HG13 0.18 0.13 -0.06 -0.04 1.21 1.42 3dxmA1 ILE 35 HG23 -0.06 -0.02 0.01 -0.04 0.93 0.82 3dxmA1 ILE 35 HD13 -0.51 -0.03 -0.14 -0.04 0.88 0.16 3dxmA1 ALA 36 H 0.12 0.66 0.32 -0.55 8.40 8.95 3dxmA1 ALA 36 HA 0.09 0.31 0.89 -0.75 4.34 4.88 3dxmA1 ALA 36 HB3 0.10 0.03 0.00 -0.04 1.41 1.50 3dxmA1 ILE 37 H 0.17 0.57 0.33 -0.55 8.25 8.77 3dxmA1 ILE 37 HA 0.34 0.33 1.04 -0.75 4.18 5.14 3dxmA1 ILE 37 HB 0.10 0.00 0.12 -0.04 1.89 2.08 3dxmA1 ILE 37 HG12 0.07 0.10 0.03 -0.04 1.49 1.64 3dxmA1 ILE 37 HG13 0.08 -0.03 -0.41 -0.04 1.21 0.80 3dxmA1 ILE 37 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.68 3dxmA1 ILE 37 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.75 3dxmA1 LYS 38 H 0.12 0.24 0.22 -0.55 8.42 8.44 3dxmA1 LYS 38 HA -0.10 0.21 0.90 -0.75 4.32 4.57 3dxmA1 LYS 38 HB2 -0.00 -0.01 0.21 -0.04 1.87 2.03 3dxmA1 LYS 38 HB3 -0.09 -0.03 0.05 -0.04 1.79 1.69 3dxmA1 LYS 38 HG2 -0.30 0.02 -0.07 -0.04 1.46 1.07 3dxmA1 LYS 38 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 3dxmA1 LYS 38 HD2 -0.23 -0.07 0.04 -0.04 1.69 1.40 3dxmA1 LYS 38 HD3 -0.61 0.32 0.06 -0.04 1.68 1.41 3dxmA1 LYS 38 HE2 -1.06 -0.01 -0.11 -0.04 2.99 1.76 3dxmA1 LYS 38 HE3 -0.17 -0.04 -0.02 -0.04 2.99 2.71 3dxmA1 GLU 39 H -0.03 0.32 0.11 -0.55 8.60 8.47 3dxmA1 GLU 39 HA -0.00 0.15 0.43 -0.75 4.29 4.12 3dxmA1 GLU 39 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 3dxmA1 GLU 39 HB3 0.02 0.11 -0.26 -0.04 1.99 1.83 3dxmA1 GLU 39 HG2 0.03 0.01 -0.13 -0.04 2.34 2.21 3dxmA1 GLU 39 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3dxmA1 VAL 51 HA 0.00 -0.08 0.21 -0.75 4.13 3.51 3dxmA1 VAL 51 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 3dxmA1 VAL 51 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 3dxmA1 VAL 51 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 3dxmA1 MET 52 H 0.00 0.06 0.09 -0.55 8.47 8.07 3dxmA1 MET 52 HA 0.01 0.07 0.53 -0.75 4.52 4.38 3dxmA1 MET 52 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 3dxmA1 MET 52 HB3 0.01 -0.08 -0.05 -0.04 2.03 1.87 3dxmA1 MET 52 HG2 0.01 0.06 0.00 -0.04 2.63 2.67 3dxmA1 MET 52 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 3dxmA1 MET 52 HE3 0.04 0.04 -0.12 -0.04 2.10 2.02 3dxmA1 LYS 53 H 0.01 0.19 0.25 -0.55 8.42 8.31 3dxmA1 LYS 53 HA 0.00 0.20 0.81 -0.75 4.32 4.58 3dxmA1 LYS 53 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 3dxmA1 LYS 53 HB3 0.00 0.13 -0.12 -0.04 1.79 1.76 3dxmA1 LYS 53 HG2 0.00 -0.02 0.07 -0.04 1.46 1.48 3dxmA1 LYS 53 HG3 0.00 -0.06 -0.26 -0.04 1.46 1.11 3dxmA1 LYS 53 HD2 0.00 0.08 -0.02 -0.04 1.69 1.71 3dxmA1 LYS 53 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3dxmA1 LYS 53 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3dxmA1 LYS 53 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3dxmA1 GLY 54 H 0.00 0.18 0.13 -0.55 8.43 8.20 3dxmA1 GLY 54 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 3dxmA1 GLY 54 HA3 0.00 0.02 0.45 -0.51 4.01 3.97 3dxmA1 VAL 55 H 0.00 0.18 0.23 -0.55 8.24 8.11 3dxmA1 VAL 55 HA 0.01 0.20 0.83 -0.75 4.13 4.41 3dxmA1 VAL 55 HB -0.01 0.02 0.09 -0.04 2.12 2.18 3dxmA1 VAL 55 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 3dxmA1 VAL 55 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 3dxmA1 ASP 56 H 0.01 0.46 -0.04 -0.55 8.40 8.28 3dxmA1 ASP 56 HA 0.03 0.08 0.43 -0.75 4.63 4.42 3dxmA1 ASP 56 HB2 0.02 -0.07 0.09 -0.04 2.71 2.71 3dxmA1 ASP 56 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 3dxmA1 ASP 57 H 0.04 0.09 -0.36 -0.55 8.40 7.62 3dxmA1 ASP 57 HA 0.08 0.09 0.31 -0.75 4.63 4.35 3dxmA1 ASP 57 HB2 0.05 0.02 -0.01 -0.04 2.71 2.73 3dxmA1 ASP 57 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.67 3dxmA1 LEU 58 H 0.06 0.31 -0.42 -0.55 8.37 7.77 3dxmA1 LEU 58 HA 0.21 0.12 0.59 -0.75 4.35 4.51 3dxmA1 LEU 58 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 3dxmA1 LEU 58 HB3 -0.11 -0.01 0.11 -0.04 1.64 1.60 3dxmA1 LEU 58 HG 0.02 -0.09 -0.04 -0.04 1.64 1.49 3dxmA1 LEU 58 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 3dxmA1 LEU 58 HD23 0.06 0.02 -0.09 -0.04 0.89 0.83 3dxmA1 ASP 59 H 0.09 0.39 -0.35 -0.55 8.40 7.98 3dxmA1 ASP 59 HA -0.11 0.08 0.58 -0.75 4.63 4.42 3dxmA1 ASP 59 HB2 0.05 -0.05 0.14 -0.04 2.71 2.80 3dxmA1 ASP 59 HB3 0.11 0.06 0.30 -0.04 2.70 3.13 3dxmA1 PHE 60 H -0.60 0.50 0.17 -0.55 8.34 7.86 3dxmA1 PHE 60 HA -0.05 0.22 0.71 -0.75 4.62 4.74 3dxmA1 PHE 60 HB2 -0.01 0.05 0.06 -0.04 3.15 3.22 3dxmA1 PHE 60 HB3 0.00 -0.00 -0.28 -0.04 3.06 2.75 3dxmA1 PHE 60 HD2 -0.05 0.06 -0.37 -0.04 7.28 6.87 3dxmA1 PHE 60 HE2 -0.05 -0.05 -0.11 -0.04 7.38 7.13 3dxmA1 PHE 60 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 3dxmA1 PHE 61 H 0.23 0.45 0.33 -0.55 8.34 8.81 3dxmA1 PHE 61 HA -0.11 0.15 0.76 -0.75 4.62 4.67 3dxmA1 PHE 61 HB2 -0.17 -0.02 -0.10 -0.04 3.15 2.82 3dxmA1 PHE 61 HB3 -0.11 -0.05 -0.17 -0.04 3.06 2.70 3dxmA1 PHE 61 HD2 -0.43 -0.02 -0.10 -0.04 7.28 6.68 3dxmA1 PHE 61 HE2 -0.36 -0.02 -0.09 -0.04 7.38 6.86 3dxmA1 PHE 61 HZ -0.12 -0.03 -0.06 -0.04 7.32 7.06 3dxmA1 ILE 62 H 0.14 0.22 0.14 -0.55 8.25 8.20 3dxmA1 ILE 62 HA 0.07 0.31 1.10 -0.75 4.18 4.91 3dxmA1 ILE 62 HB -0.22 0.06 0.15 -0.04 1.89 1.84 3dxmA1 ILE 62 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.45 3dxmA1 ILE 62 HG13 -0.22 -0.04 -0.33 -0.04 1.21 0.58 3dxmA1 ILE 62 HG23 0.05 0.01 -0.20 -0.04 0.93 0.74 3dxmA1 ILE 62 HD13 -0.65 0.02 -0.09 -0.04 0.88 0.12 3dxmA1 GLY 63 H 0.00 0.51 0.29 -0.55 8.43 8.68 3dxmA1 GLY 63 HA2 -0.04 0.19 0.43 -0.51 4.01 4.07 3dxmA1 GLY 63 HA3 -0.09 0.02 0.55 -0.51 4.01 3.99 3dxmA1 ASP 64 H -0.00 0.19 0.26 -0.55 8.40 8.30 3dxmA1 ASP 64 HA 0.01 0.05 0.44 -0.75 4.63 4.38 3dxmA1 ASP 64 HB2 0.02 0.03 0.16 -0.04 2.71 2.88 3dxmA1 ASP 64 HB3 0.03 0.04 0.07 -0.04 2.70 2.79 3dxmA1 GLU 65 H 0.01 0.19 -0.14 -0.55 8.60 8.12 3dxmA1 GLU 65 HA -0.09 0.06 0.32 -0.75 4.29 3.83 3dxmA1 GLU 65 HB2 0.07 0.15 0.03 -0.04 2.09 2.29 3dxmA1 GLU 65 HB3 -0.13 0.01 0.07 -0.04 1.99 1.90 3dxmA1 GLU 65 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 3dxmA1 GLU 65 HG3 0.03 -0.08 0.07 -0.04 2.34 2.32 3dxmA1 ALA 66 H -0.04 0.44 -1.00 -0.55 8.40 7.25 3dxmA1 ALA 66 HA -0.06 0.17 0.72 -0.75 4.34 4.43 3dxmA1 ALA 66 HB3 -0.02 0.01 -0.43 -0.04 1.41 0.93 3dxmA1 ILE 67 H -0.04 0.37 -0.07 -0.55 8.25 7.96 3dxmA1 ILE 67 HA -0.00 0.09 0.46 -0.75 4.18 3.98 3dxmA1 ILE 67 HB 0.03 0.08 0.13 -0.04 1.89 2.09 3dxmA1 ILE 67 HG12 0.05 -0.01 -0.06 -0.04 1.49 1.44 3dxmA1 ILE 67 HG13 -0.07 0.08 -0.07 -0.04 1.21 1.11 3dxmA1 ILE 67 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 3dxmA1 ILE 67 HD13 0.12 -0.03 -0.02 -0.04 0.88 0.92 3dxmA1 GLU 68 H -0.02 0.15 -0.21 -0.55 8.60 7.97 3dxmA1 GLU 68 HA 0.03 0.29 0.91 -0.75 4.29 4.76 3dxmA1 GLU 68 HB2 0.01 -0.00 0.15 -0.04 2.09 2.20 3dxmA1 GLU 68 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 3dxmA1 GLU 68 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 3dxmA1 GLU 68 HG3 -0.01 0.00 0.01 -0.04 2.34 2.29 3dxmA1 LYS 69 H -0.02 0.17 -0.36 -0.55 8.42 7.66 3dxmA1 LYS 69 HA -0.03 0.16 0.65 -0.75 4.32 4.35 3dxmA1 LYS 69 HB2 -0.08 0.04 0.01 -0.04 1.87 1.80 3dxmA1 LYS 69 HB3 0.02 -0.08 -0.11 -0.04 1.79 1.58 3dxmA1 LYS 69 HG2 -0.24 -0.04 -0.11 -0.04 1.46 1.03 3dxmA1 LYS 69 HG3 -0.39 0.36 0.04 -0.04 1.46 1.43 3dxmA1 LYS 69 HD2 -1.24 0.00 -0.07 -0.04 1.69 0.34 3dxmA1 LYS 69 HD3 -0.36 -0.07 -0.07 -0.04 1.68 1.14 3dxmA1 LYS 69 HE2 -0.37 -0.03 -0.03 -0.04 2.99 2.52 3dxmA1 LYS 69 HE3 -0.86 0.05 -0.00 -0.04 2.99 2.13 3dxmA1 PRO 70 HA 0.05 0.08 0.36 -0.51 4.44 4.43 3dxmA1 PRO 70 HB2 0.06 -0.13 0.16 -0.04 2.28 2.33 3dxmA1 PRO 70 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 3dxmA1 PRO 70 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 3dxmA1 PRO 70 HG3 0.03 0.07 0.13 -0.04 2.03 2.21 3dxmA1 PRO 70 HD2 0.03 0.03 0.20 -0.04 3.68 3.89 3dxmA1 PRO 70 HD3 0.01 0.48 0.44 -0.04 3.65 4.53 3dxmA1 THR 71 H 0.13 0.08 -0.06 -0.55 8.28 7.89 3dxmA1 THR 71 HA -0.01 0.12 0.50 -0.75 4.39 4.25 3dxmA1 THR 71 HB -0.03 -0.02 0.08 -0.04 4.32 4.30 3dxmA1 THR 71 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.25 3dxmA1 TYR 72 H 0.26 0.46 -0.65 -0.55 8.29 7.80 3dxmA1 TYR 72 HA 0.06 0.22 1.07 -0.75 4.56 5.15 3dxmA1 TYR 72 HB2 0.07 -0.01 -0.12 -0.04 3.06 2.96 3dxmA1 TYR 72 HB3 0.11 -0.02 -0.19 -0.04 2.98 2.84 3dxmA1 TYR 72 HD2 0.11 -0.08 -0.43 -0.04 7.15 6.70 3dxmA1 TYR 72 HE2 0.12 0.04 -0.21 -0.04 6.85 6.77 3dxmA1 ALA 73 H 0.15 0.68 0.34 -0.55 8.40 9.02 3dxmA1 ALA 73 HA 0.09 0.14 0.84 -0.75 4.34 4.66 3dxmA1 ALA 73 HB3 0.06 -0.01 0.04 -0.04 1.41 1.47 3dxmA1 THR 74 H 0.09 0.16 0.16 -0.55 8.28 8.14 3dxmA1 THR 74 HA 0.01 0.14 0.63 -0.75 4.39 4.41 3dxmA1 THR 74 HB 0.13 -0.06 0.10 -0.04 4.32 4.45 3dxmA1 THR 74 HG23 -0.17 -0.04 -0.25 -0.04 1.22 0.72 3dxmA1 LYS 75 H -0.11 0.47 0.30 -0.55 8.42 8.52 3dxmA1 LYS 75 HA 0.14 0.17 0.88 -0.75 4.32 4.76 3dxmA1 LYS 75 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.84 3dxmA1 LYS 75 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 3dxmA1 LYS 75 HG2 0.03 0.15 -0.19 -0.04 1.46 1.41 3dxmA1 LYS 75 HG3 0.01 -0.06 -0.07 -0.04 1.46 1.30 3dxmA1 LYS 75 HD2 0.05 -0.06 -0.07 -0.04 1.69 1.57 3dxmA1 LYS 75 HD3 0.07 0.25 -0.28 -0.04 1.68 1.68 3dxmA1 LYS 75 HE2 0.05 0.04 -0.25 -0.04 2.99 2.80 3dxmA1 LYS 75 HE3 0.03 -0.05 -0.11 -0.04 2.99 2.82 3dxmA1 TRP 76 H 0.28 0.23 0.00 -0.55 7.97 7.94 3dxmA1 TRP 76 HA -0.08 0.36 0.95 -0.75 4.62 5.09 3dxmA1 TRP 76 HB2 -0.06 -0.03 0.23 -0.04 3.23 3.33 3dxmA1 TRP 76 HB3 -0.08 0.13 0.17 -0.04 3.23 3.41 3dxmA1 TRP 76 HD1 -0.02 -0.00 -0.21 -0.04 7.22 6.95 3dxmA1 TRP 76 HE1 -0.00 0.05 -0.17 -0.04 10.20 10.03 3dxmA1 TRP 76 HE3 -0.10 0.16 -0.08 -0.04 7.59 7.53 3dxmA1 TRP 76 HZ2 -0.02 0.03 -0.08 -0.04 7.44 7.33 3dxmA1 TRP 76 HZ3 -0.18 -0.15 -0.02 -0.04 7.13 6.73 3dxmA1 TRP 76 HH2 -0.09 -0.01 -0.05 -0.04 7.19 7.00 3dxmA1 PRO 77 HA -0.06 0.09 0.44 -0.51 4.44 4.40 3dxmA1 PRO 77 HB2 -0.19 -0.02 0.17 -0.04 2.28 2.20 3dxmA1 PRO 77 HB3 -0.11 -0.03 0.07 -0.04 2.02 1.91 3dxmA1 PRO 77 HG2 -0.27 0.07 -0.22 -0.04 2.03 1.57 3dxmA1 PRO 77 HG3 -0.21 0.04 -0.18 -0.04 2.03 1.64 3dxmA1 PRO 77 HD2 -0.17 0.35 0.12 -0.04 3.68 3.93 3dxmA1 PRO 77 HD3 -0.11 0.08 -0.19 -0.04 3.65 3.39 3dxmA1 ILE 78 H 0.03 0.14 -1.03 -0.55 8.25 6.83 3dxmA1 ILE 78 HA -0.11 0.25 1.36 -0.75 4.18 4.93 3dxmA1 ILE 78 HB -0.02 0.00 0.16 -0.04 1.89 2.00 3dxmA1 ILE 78 HG12 -0.22 0.06 -0.31 -0.04 1.49 0.98 3dxmA1 ILE 78 HG13 -0.26 -0.02 -0.23 -0.04 1.21 0.66 3dxmA1 ILE 78 HG23 -0.04 0.12 -0.30 -0.04 0.93 0.67 3dxmA1 ILE 78 HD13 -0.20 -0.00 -0.10 -0.04 0.88 0.54 3dxmA1 ARG 79 H -0.05 0.26 0.07 -0.55 8.46 8.19 3dxmA1 ARG 79 HA 0.01 0.05 0.79 -0.75 4.34 4.44 3dxmA1 ARG 79 HB2 -0.02 0.05 -0.20 -0.04 1.90 1.68 3dxmA1 ARG 79 HB3 -0.00 0.12 -0.15 -0.04 1.80 1.73 3dxmA1 ARG 79 HG2 -0.01 0.47 -0.12 -0.04 1.67 1.97 3dxmA1 ARG 79 HG3 0.00 0.04 -0.30 -0.04 1.67 1.38 3dxmA1 ARG 79 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 3dxmA1 ARG 79 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.16 3dxmA1 HIS 80 H 0.11 0.17 0.15 -0.55 8.41 8.30 3dxmA1 HIS 80 HA -0.03 0.11 0.51 -0.75 4.63 4.46 3dxmA1 HIS 80 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 3dxmA1 HIS 80 HB3 -0.02 -0.04 0.20 -0.04 3.20 3.29 3dxmA1 HIS 80 HD2 -0.09 -0.00 -0.22 -0.04 6.97 6.62 3dxmA1 HIS 80 HE1 -0.62 0.04 -0.07 -0.04 7.75 7.06 3dxmA1 GLY 81 H -0.23 0.24 -0.13 -0.55 8.43 7.76 3dxmA1 GLY 81 HA2 -0.10 0.02 0.28 -0.51 4.01 3.70 3dxmA1 GLY 81 HA3 -0.04 0.16 0.73 -0.51 4.01 4.35 3dxmA1 ILE 82 H -0.04 0.21 -0.10 -0.55 8.25 7.77 3dxmA1 ILE 82 HA -0.04 0.24 1.06 -0.75 4.18 4.69 3dxmA1 ILE 82 HB -0.01 -0.01 0.06 -0.04 1.89 1.88 3dxmA1 ILE 82 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 3dxmA1 ILE 82 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.05 3dxmA1 ILE 82 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3dxmA1 ILE 82 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.67 3dxmA1 VAL 83 H -0.01 0.11 0.11 -0.55 8.24 7.90 3dxmA1 VAL 83 HA -0.02 -0.07 0.39 -0.75 4.13 3.67 3dxmA1 VAL 83 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 3dxmA1 VAL 83 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 3dxmA1 VAL 83 HG23 0.07 0.08 -0.08 -0.04 0.95 0.98 3dxmA1 GLU 84 H -0.07 0.04 0.15 -0.55 8.60 8.17 3dxmA1 GLU 84 HA -0.29 0.22 0.47 -0.75 4.29 3.94 3dxmA1 GLU 84 HB2 -1.16 0.02 -0.05 -0.04 2.09 0.85 3dxmA1 GLU 84 HB3 -0.36 0.05 0.13 -0.04 1.99 1.78 3dxmA1 GLU 84 HG2 0.08 -0.04 0.13 -0.04 2.34 2.47 3dxmA1 GLU 84 HG3 0.40 0.00 0.01 -0.04 2.34 2.72 3dxmA1 ASP 85 H -0.26 0.33 0.26 -0.55 8.40 8.19 3dxmA1 ASP 85 HA -0.05 0.16 0.84 -0.75 4.63 4.82 3dxmA1 ASP 85 HB2 -0.06 0.17 0.13 -0.04 2.71 2.90 3dxmA1 ASP 85 HB3 -0.11 -0.03 0.25 -0.04 2.70 2.77 3dxmA1 TRP 86 H 0.18 0.26 0.05 -0.55 7.97 7.91 3dxmA1 TRP 86 HA -0.03 0.15 0.58 -0.75 4.62 4.57 3dxmA1 TRP 86 HB2 -0.10 0.02 0.08 -0.04 3.23 3.19 3dxmA1 TRP 86 HB3 -0.07 0.06 -0.01 -0.04 3.23 3.18 3dxmA1 TRP 86 HD1 -0.11 0.07 -0.02 -0.04 7.22 7.11 3dxmA1 TRP 86 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.16 3dxmA1 TRP 86 HE3 0.02 -0.01 -0.05 -0.04 7.59 7.51 3dxmA1 TRP 86 HZ2 0.20 -0.07 0.03 -0.04 7.44 7.57 3dxmA1 TRP 86 HZ3 0.08 0.03 -0.15 -0.04 7.13 7.05 3dxmA1 TRP 86 HH2 0.12 0.13 0.03 -0.04 7.19 7.42 3dxmA1 ASP 87 H 0.10 0.11 -0.03 -0.55 8.40 8.03 3dxmA1 ASP 87 HA 0.06 0.14 0.40 -0.75 4.63 4.47 3dxmA1 ASP 87 HB2 0.01 -0.05 0.08 -0.04 2.71 2.70 3dxmA1 ASP 87 HB3 -0.00 0.09 -0.03 -0.04 2.70 2.72 3dxmA1 LEU 88 H -0.03 0.06 -0.28 -0.55 8.37 7.57 3dxmA1 LEU 88 HA -0.12 0.13 0.40 -0.75 4.35 4.01 3dxmA1 LEU 88 HB2 -0.07 -0.05 0.05 -0.04 1.64 1.53 3dxmA1 LEU 88 HB3 -0.09 0.05 -0.09 -0.04 1.64 1.47 3dxmA1 LEU 88 HG -0.09 0.07 -0.04 -0.04 1.64 1.54 3dxmA1 LEU 88 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 3dxmA1 LEU 88 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.79 3dxmA1 MET 89 H -0.07 0.24 -0.33 -0.55 8.47 7.76 3dxmA1 MET 89 HA -0.09 0.06 0.41 -0.75 4.52 4.15 3dxmA1 MET 89 HB2 -0.32 0.13 0.15 -0.04 2.15 2.07 3dxmA1 MET 89 HB3 -0.06 0.05 0.12 -0.04 2.03 2.09 3dxmA1 MET 89 HG2 -0.32 -0.01 -0.03 -0.04 2.63 2.22 3dxmA1 MET 89 HG3 -0.01 -0.01 -0.13 -0.04 2.56 2.37 3dxmA1 MET 89 HE3 -0.10 -0.02 -0.03 -0.04 2.10 1.91 3dxmA1 GLU 90 H 0.09 0.53 -0.19 -0.55 8.60 8.48 3dxmA1 GLU 90 HA 0.23 0.03 0.38 -0.75 4.29 4.17 3dxmA1 GLU 90 HB2 0.16 0.03 0.11 -0.04 2.09 2.35 3dxmA1 GLU 90 HB3 0.08 0.14 0.14 -0.04 1.99 2.31 3dxmA1 GLU 90 HG2 0.06 0.01 -0.18 -0.04 2.34 2.19 3dxmA1 GLU 90 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 3dxmA1 ARG 91 H -0.01 0.40 -0.19 -0.55 8.46 8.10 3dxmA1 ARG 91 HA 0.07 0.06 0.42 -0.75 4.34 4.14 3dxmA1 ARG 91 HB2 -0.40 0.01 0.08 -0.04 1.90 1.56 3dxmA1 ARG 91 HB3 -1.31 0.02 -0.07 -0.04 1.80 0.40 3dxmA1 ARG 91 HG2 -0.07 0.00 -0.01 -0.04 1.67 1.55 3dxmA1 ARG 91 HG3 -0.09 0.04 0.03 -0.04 1.67 1.61 3dxmA1 ARG 91 HD2 -0.30 -0.08 -0.08 -0.04 3.22 2.73 3dxmA1 ARG 91 HD3 -0.28 0.24 -0.00 -0.04 3.22 3.14 3dxmA1 PHE 92 H 0.08 0.48 -0.32 -0.55 8.34 8.03 3dxmA1 PHE 92 HA 0.03 -0.01 0.29 -0.75 4.62 4.18 3dxmA1 PHE 92 HB2 -0.09 0.13 0.09 -0.04 3.15 3.24 3dxmA1 PHE 92 HB3 -0.04 0.19 0.10 -0.04 3.06 3.28 3dxmA1 PHE 92 HD2 -0.05 0.04 -0.24 -0.04 7.28 7.00 3dxmA1 PHE 92 HE2 -0.08 0.02 -0.06 -0.04 7.38 7.22 3dxmA1 PHE 92 HZ -0.08 -0.01 -0.09 -0.04 7.32 7.10 3dxmA1 MET 93 H 0.23 0.44 -0.39 -0.55 8.47 8.21 3dxmA1 MET 93 HA 0.05 -0.03 0.40 -0.75 4.52 4.18 3dxmA1 MET 93 HB2 0.26 0.19 0.11 -0.04 2.15 2.68 3dxmA1 MET 93 HB3 -0.15 -0.02 -0.05 -0.04 2.03 1.76 3dxmA1 MET 93 HG2 0.19 0.11 -0.01 -0.04 2.63 2.87 3dxmA1 MET 93 HG3 0.14 -0.02 -0.04 -0.04 2.56 2.59 3dxmA1 MET 93 HE3 -0.10 0.00 -0.05 -0.04 2.10 1.91 3dxmA1 GLU 94 H 0.24 0.39 -0.31 -0.55 8.60 8.38 3dxmA1 GLU 94 HA 0.24 0.03 0.39 -0.75 4.29 4.20 3dxmA1 GLU 94 HB2 0.38 0.29 0.19 -0.04 2.09 2.92 3dxmA1 GLU 94 HB3 0.26 -0.04 -0.02 -0.04 1.99 2.15 3dxmA1 GLU 94 HG2 0.48 -0.02 0.02 -0.04 2.34 2.78 3dxmA1 GLU 94 HG3 0.46 0.17 0.08 -0.04 2.34 3.00 3dxmA1 GLN 95 H 0.16 0.40 -0.19 -0.55 8.47 8.29 3dxmA1 GLN 95 HA 0.04 0.05 0.57 -0.75 4.36 4.26 3dxmA1 GLN 95 HB2 0.05 0.10 0.05 -0.04 2.15 2.32 3dxmA1 GLN 95 HB3 0.05 -0.05 0.00 -0.04 2.02 1.97 3dxmA1 GLN 95 HG2 -0.18 0.00 -0.02 -0.04 2.40 2.16 3dxmA1 GLN 95 HG3 -0.07 0.06 -0.04 -0.04 2.39 2.30 3dxmA1 GLN 95 HE21 -0.91 0.38 0.11 -0.04 6.97 6.51 3dxmA1 GLN 95 HE22 -1.02 -0.00 0.02 -0.04 7.69 6.64 3dxmA1 VAL 96 H -0.08 0.41 -0.18 -0.55 8.24 7.84 3dxmA1 VAL 96 HA -0.06 -0.03 0.38 -0.75 4.13 3.66 3dxmA1 VAL 96 HB -0.07 0.12 0.17 -0.04 2.12 2.30 3dxmA1 VAL 96 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 3dxmA1 VAL 96 HG23 -0.23 0.02 -0.05 -0.04 0.95 0.65 3dxmA1 ILE 97 H -0.10 0.57 -0.26 -0.55 8.25 7.91 3dxmA1 ILE 97 HA -0.14 0.03 0.54 -0.75 4.18 3.86 3dxmA1 ILE 97 HB -0.35 0.09 0.17 -0.04 1.89 1.76 3dxmA1 ILE 97 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 3dxmA1 ILE 97 HG13 -0.28 0.03 0.01 -0.04 1.21 0.93 3dxmA1 ILE 97 HG23 -0.76 -0.01 -0.11 -0.04 0.93 0.01 3dxmA1 ILE 97 HD13 -0.96 -0.01 -0.04 -0.04 0.88 -0.17 3dxmA1 PHE 98 H 0.11 0.64 0.14 -0.55 8.34 8.68 3dxmA1 PHE 98 HA -0.02 0.14 0.69 -0.75 4.62 4.68 3dxmA1 PHE 98 HB2 -0.03 0.11 0.13 -0.04 3.15 3.32 3dxmA1 PHE 98 HB3 -0.03 -0.04 0.05 -0.04 3.06 3.01 3dxmA1 PHE 98 HD2 0.02 0.10 0.09 -0.04 7.28 7.44 3dxmA1 PHE 98 HE2 0.15 -0.03 0.00 -0.04 7.38 7.46 3dxmA1 PHE 98 HZ 0.14 0.01 0.02 -0.04 7.32 7.45 3dxmA1 LYS 99 H -0.02 0.39 -0.01 -0.55 8.42 8.23 3dxmA1 LYS 99 HA -0.15 0.22 0.96 -0.75 4.32 4.60 3dxmA1 LYS 99 HB2 -0.20 -0.06 0.06 -0.04 1.87 1.64 3dxmA1 LYS 99 HB3 -0.36 0.07 0.15 -0.04 1.79 1.60 3dxmA1 LYS 99 HG2 -0.95 0.01 -0.19 -0.04 1.46 0.29 3dxmA1 LYS 99 HG3 -0.34 0.01 0.05 -0.04 1.46 1.15 3dxmA1 LYS 99 HD2 -0.26 0.02 0.02 -0.04 1.69 1.42 3dxmA1 LYS 99 HD3 -0.36 -0.06 -0.01 -0.04 1.68 1.21 3dxmA1 LYS 99 HE2 -0.43 -0.01 -0.02 -0.04 2.99 2.48 3dxmA1 LYS 99 HE3 -0.21 0.01 0.01 -0.04 2.99 2.76 3dxmA1 TYR 100 H -0.08 0.39 0.07 -0.55 8.29 8.12 3dxmA1 TYR 100 HA -0.34 0.18 0.77 -0.75 4.56 4.42 3dxmA1 TYR 100 HB2 -0.42 0.06 0.16 -0.04 3.06 2.82 3dxmA1 TYR 100 HB3 -1.34 -0.02 -0.04 -0.04 2.98 1.53 3dxmA1 TYR 100 HD2 -0.69 0.09 -0.15 -0.04 7.15 6.35 3dxmA1 TYR 100 HE2 -0.20 -0.04 -0.07 -0.04 6.85 6.50 3dxmA1 LEU 101 H -0.02 0.49 0.12 -0.55 8.37 8.42 3dxmA1 LEU 101 HA 0.20 0.04 0.47 -0.75 4.35 4.31 3dxmA1 LEU 101 HB2 -0.11 0.10 0.22 -0.04 1.64 1.80 3dxmA1 LEU 101 HB3 -0.21 -0.02 -0.04 -0.04 1.64 1.33 3dxmA1 LEU 101 HG -0.05 0.07 0.03 -0.04 1.64 1.66 3dxmA1 LEU 101 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.54 3dxmA1 LEU 101 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.54 3dxmA1 ARG 102 H -0.03 0.08 -0.38 -0.55 8.46 7.58 3dxmA1 ARG 102 HA -0.00 0.06 0.17 -0.75 4.34 3.82 3dxmA1 ARG 102 HB2 0.08 0.20 -0.11 -0.04 1.90 2.04 3dxmA1 ARG 102 HB3 0.05 -0.10 0.14 -0.04 1.80 1.85 3dxmA1 ARG 102 HG2 0.01 0.08 -0.15 -0.04 1.67 1.56 3dxmA1 ARG 102 HG3 0.02 0.08 -0.54 -0.04 1.67 1.19 3dxmA1 ARG 102 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 3dxmA1 ARG 102 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.14 3dxmA1 ALA 103 H -0.12 0.40 -0.06 -0.55 8.40 8.08 3dxmA1 ALA 103 HA 0.05 0.17 0.82 -0.75 4.34 4.62 3dxmA1 ALA 103 HB3 -0.29 0.01 -0.15 -0.04 1.41 0.95 3dxmA1 GLU 104 H 0.20 0.19 0.05 -0.55 8.60 8.49 3dxmA1 GLU 104 HA 0.05 0.13 0.53 -0.75 4.29 4.25 3dxmA1 GLU 104 HB2 0.12 0.05 0.08 -0.04 2.09 2.30 3dxmA1 GLU 104 HB3 0.16 0.01 0.19 -0.04 1.99 2.31 3dxmA1 GLU 104 HG2 0.10 0.04 -0.01 -0.04 2.34 2.44 3dxmA1 GLU 104 HG3 0.13 -0.19 -0.10 -0.04 2.34 2.14 3dxmA1 PRO 105 HA 0.36 0.03 0.33 -0.51 4.44 4.64 3dxmA1 PRO 105 HB2 0.09 0.28 0.01 -0.04 2.28 2.63 3dxmA1 PRO 105 HB3 -0.07 -0.07 0.09 -0.04 2.02 1.94 3dxmA1 PRO 105 HG2 0.20 0.04 0.07 -0.04 2.03 2.30 3dxmA1 PRO 105 HG3 0.20 -0.02 0.09 -0.04 2.03 2.26 3dxmA1 PRO 105 HD2 -0.01 -0.00 0.27 -0.04 3.68 3.90 3dxmA1 PRO 105 HD3 -0.53 0.29 0.24 -0.04 3.65 3.61 3dxmA1 GLU 106 H 0.16 0.01 -0.37 -0.55 8.60 7.86 3dxmA1 GLU 106 HA 0.13 0.34 0.49 -0.75 4.29 4.50 3dxmA1 GLU 106 HB2 0.11 -0.08 -0.03 -0.04 2.09 2.04 3dxmA1 GLU 106 HB3 0.10 -0.01 0.11 -0.04 1.99 2.15 3dxmA1 GLU 106 HG2 0.13 0.22 -0.04 -0.04 2.34 2.61 3dxmA1 GLU 106 HG3 0.15 -0.09 -0.02 -0.04 2.34 2.33 3dxmA1 ASP 107 H 0.18 0.51 -0.29 -0.55 8.40 8.25 3dxmA1 ASP 107 HA 0.06 0.15 0.85 -0.75 4.63 4.93 3dxmA1 ASP 107 HB2 -0.02 0.09 0.07 -0.04 2.71 2.81 3dxmA1 ASP 107 HB3 -0.15 -0.04 0.12 -0.04 2.70 2.58 3dxmA1 HIS 108 H 0.30 0.31 -0.17 -0.55 8.41 8.31 3dxmA1 HIS 108 HA 0.22 0.22 1.04 -0.75 4.63 5.35 3dxmA1 HIS 108 HB2 -0.02 -0.06 -0.03 -0.04 3.26 3.12 3dxmA1 HIS 108 HB3 -0.11 0.02 0.03 -0.04 3.20 3.10 3dxmA1 HIS 108 HD2 0.10 0.23 -0.21 -0.04 6.97 7.05 3dxmA1 HIS 108 HE1 0.10 -0.02 -0.04 -0.04 7.75 7.74 3dxmA1 TYR 109 H 0.47 0.16 0.15 -0.55 8.29 8.52 3dxmA1 TYR 109 HA 0.22 0.09 0.70 -0.75 4.56 4.82 3dxmA1 TYR 109 HB2 0.21 0.00 0.09 -0.04 3.06 3.32 3dxmA1 TYR 109 HB3 0.13 0.02 -0.11 -0.04 2.98 2.98 3dxmA1 TYR 109 HD2 -0.08 -0.00 -0.17 -0.04 7.15 6.86 3dxmA1 TYR 109 HE2 0.04 0.05 -0.11 -0.04 6.85 6.78 3dxmA1 PHE 110 H 0.32 0.59 0.33 -0.55 8.34 9.03 3dxmA1 PHE 110 HA 0.10 0.28 1.12 -0.75 4.62 5.36 3dxmA1 PHE 110 HB2 -0.03 0.03 0.16 -0.04 3.15 3.26 3dxmA1 PHE 110 HB3 0.01 -0.07 -0.08 -0.04 3.06 2.87 3dxmA1 PHE 110 HD2 -0.01 0.06 -0.16 -0.04 7.28 7.13 3dxmA1 PHE 110 HE2 -0.07 0.03 -0.04 -0.04 7.38 7.27 3dxmA1 PHE 110 HZ -0.19 -0.02 -0.07 -0.04 7.32 7.00 3dxmA1 LEU 111 H 0.09 0.70 0.33 -0.55 8.37 8.94 3dxmA1 LEU 111 HA 0.32 0.26 1.09 -0.75 4.35 5.27 3dxmA1 LEU 111 HB2 -0.05 0.02 -0.05 -0.04 1.64 1.53 3dxmA1 LEU 111 HB3 -0.12 -0.05 0.16 -0.04 1.64 1.59 3dxmA1 LEU 111 HG 0.36 0.07 -0.01 -0.04 1.64 2.02 3dxmA1 LEU 111 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.70 3dxmA1 LEU 111 HD23 -0.03 -0.03 -0.41 -0.04 0.89 0.38 3dxmA1 LEU 112 H 0.16 0.60 0.35 -0.55 8.37 8.93 3dxmA1 LEU 112 HA 0.10 0.34 1.05 -0.75 4.35 5.09 3dxmA1 LEU 112 HB2 0.09 -0.02 0.03 -0.04 1.64 1.70 3dxmA1 LEU 112 HB3 0.09 -0.01 0.13 -0.04 1.64 1.81 3dxmA1 LEU 112 HG 0.14 -0.02 -0.21 -0.04 1.64 1.51 3dxmA1 LEU 112 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3dxmA1 LEU 112 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 3dxmA1 THR 113 H 0.07 0.23 0.33 -0.55 8.28 8.37 3dxmA1 THR 113 HA 0.04 0.38 1.14 -0.75 4.39 5.20 3dxmA1 THR 113 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 3dxmA1 THR 113 HG23 0.04 0.05 -0.24 -0.04 1.22 1.03 3dxmA1 GLU 114 H 0.02 0.55 0.32 -0.55 8.60 8.95 3dxmA1 GLU 114 HA 0.04 0.19 0.90 -0.75 4.29 4.66 3dxmA1 GLU 114 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3dxmA1 GLU 114 HB3 0.05 -0.00 -0.11 -0.04 1.99 1.89 3dxmA1 GLU 114 HG2 0.02 0.05 -0.21 -0.04 2.34 2.15 3dxmA1 GLU 114 HG3 0.03 0.05 -0.23 -0.04 2.34 2.15 3dxmA1 PRO 115 HA -0.01 0.03 0.53 -0.51 4.44 4.48 3dxmA1 PRO 115 HB2 0.01 0.06 -0.12 -0.04 2.28 2.19 3dxmA1 PRO 115 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 3dxmA1 PRO 115 HG2 0.00 0.06 -0.01 -0.04 2.03 2.04 3dxmA1 PRO 115 HG3 0.00 0.06 -0.02 -0.04 2.03 2.04 3dxmA1 PRO 115 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 3dxmA1 PRO 115 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 3dxmA1 PRO 116 HA 0.03 0.10 0.73 -0.51 4.44 4.79 3dxmA1 PRO 116 HB2 0.03 0.10 0.02 -0.04 2.28 2.38 3dxmA1 PRO 116 HB3 0.01 -0.07 0.08 -0.04 2.02 2.00 3dxmA1 PRO 116 HG2 -0.01 0.10 0.13 -0.04 2.03 2.22 3dxmA1 PRO 116 HG3 -0.03 0.02 0.05 -0.04 2.03 2.04 3dxmA1 PRO 116 HD2 -0.09 0.11 0.22 -0.04 3.68 3.87 3dxmA1 PRO 116 HD3 -0.04 -0.00 0.16 -0.04 3.65 3.73 3dxmA1 LEU 117 H 0.04 0.19 0.18 -0.55 8.37 8.24 3dxmA1 LEU 117 HA 0.04 0.03 0.30 -0.75 4.35 3.97 3dxmA1 LEU 117 HB2 0.06 0.49 0.26 -0.04 1.64 2.42 3dxmA1 LEU 117 HB3 0.05 -0.05 0.16 -0.04 1.64 1.75 3dxmA1 LEU 117 HG 0.05 -0.02 0.06 -0.04 1.64 1.68 3dxmA1 LEU 117 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 3dxmA1 LEU 117 HD23 0.10 0.01 -0.01 -0.04 0.89 0.94 3dxmA1 ASN 118 H 0.04 0.13 -0.19 -0.55 8.53 7.95 3dxmA1 ASN 118 HA 0.05 0.01 0.41 -0.75 4.76 4.48 3dxmA1 ASN 118 HB2 0.04 0.04 0.03 -0.04 2.88 2.96 3dxmA1 ASN 118 HB3 0.05 0.04 0.01 -0.04 2.79 2.85 3dxmA1 ASN 118 HD21 0.13 -0.05 -0.16 -0.04 7.03 6.91 3dxmA1 ASN 118 HD22 0.07 0.04 -0.12 -0.04 7.74 7.70 3dxmA1 THR 119 H 0.07 0.02 0.16 -0.55 8.28 7.98 3dxmA1 THR 119 HA 0.03 0.32 0.74 -0.75 4.39 4.72 3dxmA1 THR 119 HB 0.01 0.06 0.17 -0.04 4.32 4.52 3dxmA1 THR 119 HG23 0.04 0.04 0.04 -0.04 1.22 1.31 3dxmA1 PRO 120 HA -0.02 0.21 0.47 -0.51 4.44 4.60 3dxmA1 PRO 120 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.24 3dxmA1 PRO 120 HB3 -0.03 0.11 0.12 -0.04 2.02 2.18 3dxmA1 PRO 120 HG2 -0.01 0.06 0.11 -0.04 2.03 2.14 3dxmA1 PRO 120 HG3 0.00 0.15 0.11 -0.04 2.03 2.25 3dxmA1 PRO 120 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 3dxmA1 PRO 120 HD3 0.01 0.20 0.26 -0.04 3.65 4.07 3dxmA1 GLU 121 H -0.09 0.15 -0.11 -0.55 8.60 8.00 3dxmA1 GLU 121 HA -0.36 0.11 0.38 -0.75 4.29 3.67 3dxmA1 GLU 121 HB2 -0.11 -0.05 0.07 -0.04 2.09 1.96 3dxmA1 GLU 121 HB3 -0.47 0.04 -0.02 -0.04 1.99 1.50 3dxmA1 GLU 121 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 3dxmA1 GLU 121 HG3 -0.16 0.04 0.03 -0.04 2.34 2.21 3dxmA1 ASN 122 H -0.04 0.10 -0.26 -0.55 8.53 7.79 3dxmA1 ASN 122 HA 0.20 0.02 0.39 -0.75 4.76 4.62 3dxmA1 ASN 122 HB2 0.16 0.15 0.10 -0.04 2.88 3.25 3dxmA1 ASN 122 HB3 0.41 0.04 0.02 -0.04 2.79 3.22 3dxmA1 ASN 122 HD21 0.24 0.02 0.06 -0.04 7.03 7.31 3dxmA1 ASN 122 HD22 0.19 0.02 0.07 -0.04 7.74 7.99 3dxmA1 ARG 123 H -0.03 0.32 -0.47 -0.55 8.46 7.72 3dxmA1 ARG 123 HA 0.08 0.01 0.42 -0.75 4.34 4.10 3dxmA1 ARG 123 HB2 -0.01 0.16 0.14 -0.04 1.90 2.14 3dxmA1 ARG 123 HB3 0.02 0.19 -0.06 -0.04 1.80 1.91 3dxmA1 ARG 123 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 3dxmA1 ARG 123 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.58 3dxmA1 ARG 123 HD2 0.02 0.02 0.10 -0.04 3.22 3.32 3dxmA1 ARG 123 HD3 0.02 0.07 -0.03 -0.04 3.22 3.24 3dxmA1 GLU 124 H -0.19 0.39 -0.17 -0.55 8.60 8.09 3dxmA1 GLU 124 HA 0.00 0.12 0.50 -0.75 4.29 4.16 3dxmA1 GLU 124 HB2 -0.35 0.09 0.13 -0.04 2.09 1.92 3dxmA1 GLU 124 HB3 -0.10 -0.07 -0.03 -0.04 1.99 1.75 3dxmA1 GLU 124 HG2 -0.06 0.21 -0.23 -0.04 2.34 2.21 3dxmA1 GLU 124 HG3 -0.12 0.15 -0.07 -0.04 2.34 2.26 3dxmA1 TYR 125 H -0.40 0.48 -0.12 -0.55 8.29 7.71 3dxmA1 TYR 125 HA -0.36 0.03 0.41 -0.75 4.56 3.89 3dxmA1 TYR 125 HB2 -1.07 0.13 0.14 -0.04 3.06 2.22 3dxmA1 TYR 125 HB3 -1.93 -0.05 -0.00 -0.04 2.98 0.95 3dxmA1 TYR 125 HD2 -0.38 -0.03 -0.06 -0.04 7.15 6.64 3dxmA1 TYR 125 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.60 3dxmA1 THR 126 H 0.07 0.50 -0.26 -0.55 8.28 8.05 3dxmA1 THR 126 HA 0.32 0.00 0.41 -0.75 4.39 4.37 3dxmA1 THR 126 HB 0.15 0.17 0.13 -0.04 4.32 4.73 3dxmA1 THR 126 HG23 0.12 -0.01 -0.17 -0.04 1.22 1.12 3dxmA1 ALA 127 H 0.08 0.51 -0.19 -0.55 8.40 8.25 3dxmA1 ALA 127 HA -0.00 0.01 0.36 -0.75 4.34 3.96 3dxmA1 ALA 127 HB3 0.25 0.04 0.09 -0.04 1.41 1.75 3dxmA1 GLU 128 H 0.08 0.54 -0.29 -0.55 8.60 8.39 3dxmA1 GLU 128 HA 0.13 0.02 0.38 -0.75 4.29 4.07 3dxmA1 GLU 128 HB2 0.09 0.06 0.11 -0.04 2.09 2.31 3dxmA1 GLU 128 HB3 0.01 0.14 0.13 -0.04 1.99 2.23 3dxmA1 GLU 128 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.09 3dxmA1 GLU 128 HG3 0.07 -0.01 0.02 -0.04 2.34 2.38 3dxmA1 ILE 129 H 0.03 0.41 -0.29 -0.55 8.25 7.85 3dxmA1 ILE 129 HA -0.06 0.03 0.43 -0.75 4.18 3.83 3dxmA1 ILE 129 HB 0.14 0.17 0.19 -0.04 1.89 2.34 3dxmA1 ILE 129 HG12 0.07 -0.05 0.01 -0.04 1.49 1.47 3dxmA1 ILE 129 HG13 0.07 0.17 0.07 -0.04 1.21 1.47 3dxmA1 ILE 129 HG23 0.17 -0.02 -0.13 -0.04 0.93 0.92 3dxmA1 ILE 129 HD13 0.42 -0.04 -0.03 -0.04 0.88 1.18 3dxmA1 MET 130 H -0.03 0.59 -0.03 -0.55 8.47 8.46 3dxmA1 MET 130 HA 0.05 0.00 0.37 -0.75 4.52 4.19 3dxmA1 MET 130 HB2 -0.36 0.04 0.08 -0.04 2.15 1.86 3dxmA1 MET 130 HB3 -0.47 0.01 -0.05 -0.04 2.03 1.48 3dxmA1 MET 130 HG2 -0.03 0.21 0.02 -0.04 2.63 2.79 3dxmA1 MET 130 HG3 -0.16 -0.03 -0.07 -0.04 2.56 2.27 3dxmA1 MET 130 HE3 -0.72 0.01 -0.05 -0.04 2.10 1.30 3dxmA1 PHE 131 H -0.17 0.73 -0.10 -0.55 8.34 8.24 3dxmA1 PHE 131 HA -0.17 0.12 0.68 -0.75 4.62 4.50 3dxmA1 PHE 131 HB2 -0.98 0.11 0.05 -0.04 3.15 2.29 3dxmA1 PHE 131 HB3 -0.55 -0.02 -0.09 -0.04 3.06 2.36 3dxmA1 PHE 131 HD2 -0.48 0.08 -0.05 -0.04 7.28 6.80 3dxmA1 PHE 131 HE2 -0.07 -0.00 -0.28 -0.04 7.38 6.99 3dxmA1 PHE 131 HZ -0.00 0.19 -0.23 -0.04 7.32 7.23 3dxmA1 GLU 132 H -0.03 0.42 -0.07 -0.55 8.60 8.37 3dxmA1 GLU 132 HA 0.03 0.16 0.72 -0.75 4.29 4.45 3dxmA1 GLU 132 HB2 0.00 0.21 0.13 -0.04 2.09 2.39 3dxmA1 GLU 132 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 3dxmA1 GLU 132 HG2 0.16 -0.01 -0.19 -0.04 2.34 2.27 3dxmA1 GLU 132 HG3 0.12 0.00 0.09 -0.04 2.34 2.51 3dxmA1 SER 133 H -0.16 0.30 -0.13 -0.55 8.46 7.93 3dxmA1 SER 133 HA -0.20 0.14 0.86 -0.75 4.49 4.54 3dxmA1 SER 133 HB2 -0.57 0.43 0.29 -0.04 3.95 4.06 3dxmA1 SER 133 HB3 -0.97 -0.05 0.00 -0.04 3.93 2.87 3dxmA1 PHE 134 H -0.25 0.31 0.05 -0.55 8.34 7.90 3dxmA1 PHE 134 HA 0.07 0.15 0.62 -0.75 4.62 4.70 3dxmA1 PHE 134 HB2 -0.19 0.11 0.11 -0.04 3.15 3.13 3dxmA1 PHE 134 HB3 -0.08 -0.03 0.11 -0.04 3.06 3.02 3dxmA1 PHE 134 HD2 0.06 0.02 -0.10 -0.04 7.28 7.21 3dxmA1 PHE 134 HE2 0.11 -0.04 -0.08 -0.04 7.38 7.33 3dxmA1 PHE 134 HZ 0.09 0.08 -0.07 -0.04 7.32 7.38 3dxmA1 ASN 135 H 0.02 0.05 -0.56 -0.55 8.53 7.50 3dxmA1 ASN 135 HA 0.08 0.24 0.30 -0.75 4.76 4.63 3dxmA1 ASN 135 HB2 0.11 0.05 -0.21 -0.04 2.88 2.79 3dxmA1 ASN 135 HB3 0.09 -0.06 0.12 -0.04 2.79 2.91 3dxmA1 ASN 135 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.94 3dxmA1 ASN 135 HD22 0.08 -0.06 -0.08 -0.04 7.74 7.64 3dxmA1 VAL 136 H -0.09 0.30 -0.20 -0.55 8.24 7.71 3dxmA1 VAL 136 HA 0.07 0.38 0.40 -0.75 4.13 4.22 3dxmA1 VAL 136 HB -0.01 0.12 0.12 -0.04 2.12 2.30 3dxmA1 VAL 136 HG13 -0.43 0.01 -0.00 -0.04 0.97 0.51 3dxmA1 VAL 136 HG23 -0.65 -0.04 -0.33 -0.04 0.95 -0.12 3dxmA1 PRO 137 HA 0.07 -0.03 0.59 -0.51 4.44 4.56 3dxmA1 PRO 137 HB2 0.07 -0.07 -0.03 -0.04 2.28 2.21 3dxmA1 PRO 137 HB3 0.11 0.12 0.11 -0.04 2.02 2.32 3dxmA1 PRO 137 HG2 -0.08 -0.10 -0.22 -0.04 2.03 1.59 3dxmA1 PRO 137 HG3 0.22 0.02 -0.38 -0.04 2.03 1.85 3dxmA1 PRO 137 HD2 0.17 0.47 0.30 -0.04 3.68 4.57 3dxmA1 PRO 137 HD3 0.13 0.17 0.17 -0.04 3.65 4.08 3dxmA1 GLY 138 H -0.33 0.33 0.01 -0.55 8.43 7.89 3dxmA1 GLY 138 HA2 -0.13 0.28 0.72 -0.51 4.01 4.36 3dxmA1 GLY 138 HA3 -1.31 0.01 0.21 -0.51 4.01 2.41 3dxmA1 LEU 139 H 0.10 0.59 0.28 -0.55 8.37 8.80 3dxmA1 LEU 139 HA 0.09 0.26 0.98 -0.75 4.35 4.93 3dxmA1 LEU 139 HB2 -0.40 0.02 -0.19 -0.04 1.64 1.03 3dxmA1 LEU 139 HB3 0.05 -0.00 -0.00 -0.04 1.64 1.64 3dxmA1 LEU 139 HG 0.09 -0.01 -0.30 -0.04 1.64 1.37 3dxmA1 LEU 139 HD13 0.01 0.03 -0.04 -0.04 0.93 0.88 3dxmA1 LEU 139 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.60 3dxmA1 TYR 140 H 0.25 0.55 0.34 -0.55 8.29 8.88 3dxmA1 TYR 140 HA 0.08 0.15 0.83 -0.75 4.56 4.86 3dxmA1 TYR 140 HB2 -0.09 0.04 -0.15 -0.04 3.06 2.82 3dxmA1 TYR 140 HB3 0.35 -0.03 0.09 -0.04 2.98 3.35 3dxmA1 TYR 140 HD2 0.03 0.01 -0.19 -0.04 7.15 6.97 3dxmA1 TYR 140 HE2 0.09 0.00 -0.18 -0.04 6.85 6.72 3dxmA1 ILE 141 H -0.35 0.26 0.07 -0.55 8.25 7.69 3dxmA1 ILE 141 HA -0.00 0.24 0.97 -0.75 4.18 4.64 3dxmA1 ILE 141 HB -0.06 0.06 0.09 -0.04 1.89 1.94 3dxmA1 ILE 141 HG12 0.05 -0.02 -0.21 -0.04 1.49 1.28 3dxmA1 ILE 141 HG13 0.05 -0.02 -0.19 -0.04 1.21 1.00 3dxmA1 ILE 141 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.64 3dxmA1 ILE 141 HD13 0.06 0.02 -0.04 -0.04 0.88 0.89 3dxmA1 ALA 142 H 0.03 0.69 0.29 -0.55 8.40 8.87 3dxmA1 ALA 142 HA -0.06 0.19 0.81 -0.75 4.34 4.53 3dxmA1 ALA 142 HB3 0.19 0.01 -0.05 -0.04 1.41 1.51 3dxmA1 VAL 143 H 0.00 0.22 0.15 -0.55 8.24 8.07 3dxmA1 VAL 143 HA 0.01 0.24 0.71 -0.75 4.13 4.34 3dxmA1 VAL 143 HB 0.03 0.11 0.07 -0.04 2.12 2.29 3dxmA1 VAL 143 HG13 0.01 0.02 0.17 -0.04 0.97 1.13 3dxmA1 VAL 143 HG23 0.01 -0.10 -0.12 -0.04 0.95 0.70 3dxmA1 GLN 144 H 0.01 0.58 0.22 -0.55 8.47 8.73 3dxmA1 GLN 144 HA -0.00 0.05 0.28 -0.75 4.36 3.93 3dxmA1 GLN 144 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.22 3dxmA1 GLN 144 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 3dxmA1 GLN 144 HG2 0.04 -0.07 -0.07 -0.04 2.40 2.26 3dxmA1 GLN 144 HG3 0.02 0.07 -0.01 -0.04 2.39 2.43 3dxmA1 GLN 144 HE21 0.02 0.06 -0.24 -0.04 6.97 6.77 3dxmA1 GLN 144 HE22 0.04 -0.01 -0.34 -0.04 7.69 7.33 3dxmA1 ALA 145 H -0.01 0.14 -0.18 -0.55 8.40 7.81 3dxmA1 ALA 145 HA -0.01 0.04 0.30 -0.75 4.34 3.92 3dxmA1 ALA 145 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 3dxmA1 VAL 146 H -0.04 0.29 -0.29 -0.55 8.24 7.65 3dxmA1 VAL 146 HA -0.08 0.06 0.37 -0.75 4.13 3.72 3dxmA1 VAL 146 HB -0.07 0.11 0.10 -0.04 2.12 2.21 3dxmA1 VAL 146 HG13 -0.14 0.01 -0.02 -0.04 0.97 0.78 3dxmA1 VAL 146 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.83 3dxmA1 LEU 147 H -0.08 0.34 -0.21 -0.55 8.37 7.87 3dxmA1 LEU 147 HA -0.26 0.10 0.39 -0.75 4.35 3.83 3dxmA1 LEU 147 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 3dxmA1 LEU 147 HB3 -0.14 0.04 -0.01 -0.04 1.64 1.49 3dxmA1 LEU 147 HG -0.06 -0.00 -0.20 -0.04 1.64 1.34 3dxmA1 LEU 147 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 3dxmA1 LEU 147 HD23 -0.17 0.01 -0.27 -0.04 0.89 0.41 3dxmA1 ALA 148 H -0.07 0.44 -0.27 -0.55 8.40 7.95 3dxmA1 ALA 148 HA -0.03 -0.02 0.12 -0.75 4.34 3.66 3dxmA1 ALA 148 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 3dxmA1 LEU 149 H -0.14 0.33 -0.41 -0.55 8.37 7.60 3dxmA1 LEU 149 HA -0.11 0.03 0.32 -0.75 4.35 3.84 3dxmA1 LEU 149 HB2 -0.16 0.13 0.10 -0.04 1.64 1.66 3dxmA1 LEU 149 HB3 -0.09 0.10 -0.08 -0.04 1.64 1.53 3dxmA1 LEU 149 HG -0.04 0.08 -0.12 -0.04 1.64 1.51 3dxmA1 LEU 149 HD13 0.00 -0.03 -0.34 -0.04 0.93 0.53 3dxmA1 LEU 149 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.64 3dxmA1 ALA 150 H -0.53 0.42 -0.15 -0.55 8.40 7.60 3dxmA1 ALA 150 HA -2.90 0.03 0.34 -0.75 4.34 1.04 3dxmA1 ALA 150 HB3 -0.93 0.03 0.08 -0.04 1.41 0.55 3dxmA1 ALA 151 H -0.36 0.46 -0.47 -0.55 8.40 7.48 3dxmA1 ALA 151 HA -0.04 0.03 0.32 -0.75 4.34 3.90 3dxmA1 ALA 151 HB3 0.06 0.07 0.08 -0.04 1.41 1.57 3dxmA1 SER 152 H -0.30 0.51 -0.35 -0.55 8.46 7.77 3dxmA1 SER 152 HA -0.66 -0.07 0.41 -0.75 4.49 3.41 3dxmA1 SER 152 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.84 3dxmA1 SER 152 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.89 3dxmA1 TRP 153 H -0.16 0.49 -0.45 -0.55 7.97 7.30 3dxmA1 TRP 153 HA -0.03 0.03 0.30 -0.75 4.62 4.16 3dxmA1 TRP 153 HB2 -0.03 0.14 0.02 -0.04 3.23 3.32 3dxmA1 TRP 153 HB3 -0.02 -0.04 0.02 -0.04 3.23 3.15 3dxmA1 TRP 153 HD1 -0.03 -0.00 -0.09 -0.04 7.22 7.05 3dxmA1 TRP 153 HE1 -0.04 0.28 0.07 -0.04 10.20 10.46 3dxmA1 TRP 153 HE3 -0.08 0.03 -0.01 -0.04 7.59 7.49 3dxmA1 TRP 153 HZ2 -0.08 -0.09 -0.36 -0.04 7.44 6.87 3dxmA1 TRP 153 HZ3 -0.13 0.03 -0.03 -0.04 7.13 6.96 3dxmA1 TRP 153 HH2 -0.14 -0.08 -0.32 -0.04 7.19 6.61 3dxmA1 THR 154 H 0.03 0.25 -0.70 -0.55 8.28 7.32 3dxmA1 THR 154 HA 0.16 0.10 0.43 -0.75 4.39 4.33 3dxmA1 THR 154 HB 0.20 0.07 0.06 -0.04 4.32 4.62 3dxmA1 THR 154 HG23 -0.32 -0.02 -0.10 -0.04 1.22 0.74 3dxmA1 SER 155 H 0.01 0.63 -0.28 -0.55 8.46 8.28 3dxmA1 SER 155 HA 0.10 -0.08 0.49 -0.75 4.49 4.26 3dxmA1 SER 155 HB2 0.05 -0.08 0.09 -0.04 3.95 3.97 3dxmA1 SER 155 HB3 0.07 0.20 0.10 -0.04 3.93 4.26 3dxmA1 ARG 156 H 0.09 0.07 0.25 -0.55 8.46 8.31 3dxmA1 ARG 156 HA 0.06 0.20 0.51 -0.75 4.34 4.36 3dxmA1 ARG 156 HB2 0.06 -0.08 0.20 -0.04 1.90 2.04 3dxmA1 ARG 156 HB3 0.04 0.02 0.03 -0.04 1.80 1.84 3dxmA1 ARG 156 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 3dxmA1 ARG 156 HG3 0.05 0.09 0.09 -0.04 1.67 1.85 3dxmA1 ARG 156 HD2 0.07 0.02 0.09 -0.04 3.22 3.37 3dxmA1 ARG 156 HD3 0.05 -0.04 0.08 -0.04 3.22 3.26 3dxmA1 GLN 157 H 0.07 -0.03 -0.18 -0.55 8.47 7.79 3dxmA1 GLN 157 HA 0.04 0.11 0.44 -0.75 4.36 4.20 3dxmA1 GLN 157 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.16 3dxmA1 GLN 157 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 3dxmA1 GLN 157 HG2 0.05 0.03 0.03 -0.04 2.40 2.46 3dxmA1 GLN 157 HG3 0.06 -0.09 0.09 -0.04 2.39 2.41 3dxmA1 GLN 157 HE21 0.07 -0.14 0.24 -0.04 6.97 7.10 3dxmA1 GLN 157 HE22 0.08 0.13 0.19 -0.04 7.69 8.04 3dxmA1 VAL 158 H 0.06 0.33 -0.53 -0.55 8.24 7.55 3dxmA1 VAL 158 HA 0.04 0.15 0.98 -0.75 4.13 4.55 3dxmA1 VAL 158 HB 0.07 -0.01 -0.01 -0.04 2.12 2.12 3dxmA1 VAL 158 HG13 0.10 -0.03 -0.20 -0.04 0.97 0.79 3dxmA1 VAL 158 HG23 0.11 0.05 -0.16 -0.04 0.95 0.90 3dxmA1 GLY 159 H 0.00 0.01 0.16 -0.55 8.43 8.06 3dxmA1 GLY 159 HA2 -0.01 0.27 0.91 -0.51 4.01 4.67 3dxmA1 GLY 159 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 3dxmA1 GLU 160 H -0.04 0.04 0.14 -0.55 8.60 8.20 3dxmA1 GLU 160 HA -0.14 0.19 0.93 -0.75 4.29 4.51 3dxmA1 GLU 160 HB2 -0.06 -0.00 -0.06 -0.04 2.09 1.93 3dxmA1 GLU 160 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.91 3dxmA1 GLU 160 HG2 -0.06 -0.04 -0.07 -0.04 2.34 2.12 3dxmA1 GLU 160 HG3 -0.14 0.19 -0.10 -0.04 2.34 2.25 3dxmA1 ARG 161 H -0.36 0.14 0.11 -0.55 8.46 7.80 3dxmA1 ARG 161 HA -1.10 0.09 0.47 -0.75 4.34 3.05 3dxmA1 ARG 161 HB2 -0.67 -0.02 0.13 -0.04 1.90 1.29 3dxmA1 ARG 161 HB3 -1.73 -0.02 -0.07 -0.04 1.80 -0.06 3dxmA1 ARG 161 HG2 -1.64 0.03 -0.01 -0.04 1.67 0.01 3dxmA1 ARG 161 HG3 -0.64 -0.01 0.03 -0.04 1.67 1.01 3dxmA1 ARG 161 HD2 -0.59 0.03 0.07 -0.04 3.22 2.69 3dxmA1 ARG 161 HD3 -1.76 0.03 0.00 -0.04 3.22 1.46 3dxmA1 THR 162 H 0.26 0.31 0.16 -0.55 8.28 8.47 3dxmA1 THR 162 HA 0.05 0.07 0.61 -0.75 4.39 4.38 3dxmA1 THR 162 HB 0.02 0.11 -0.26 -0.04 4.32 4.16 3dxmA1 THR 162 HG23 0.15 0.02 -0.07 -0.04 1.22 1.27 3dxmA1 LEU 163 H 0.12 0.15 -0.01 -0.55 8.37 8.08 3dxmA1 LEU 163 HA 0.13 0.27 0.75 -0.75 4.35 4.75 3dxmA1 LEU 163 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.59 3dxmA1 LEU 163 HB3 0.01 -0.09 0.13 -0.04 1.64 1.64 3dxmA1 LEU 163 HG 0.42 -0.03 -0.40 -0.04 1.64 1.59 3dxmA1 LEU 163 HD13 0.01 0.02 -0.11 -0.04 0.93 0.82 3dxmA1 LEU 163 HD23 -0.08 0.06 -0.04 -0.04 0.89 0.80 3dxmA1 THR 164 H 0.09 0.30 -0.30 -0.55 8.28 7.83 3dxmA1 THR 164 HA 0.04 0.26 0.79 -0.75 4.39 4.72 3dxmA1 THR 164 HB 0.05 0.04 0.13 -0.04 4.32 4.49 3dxmA1 THR 164 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 3dxmA1 GLY 165 H 0.02 0.50 0.32 -0.55 8.43 8.73 3dxmA1 GLY 165 HA2 0.03 0.14 0.46 -0.51 4.01 4.12 3dxmA1 GLY 165 HA3 0.04 0.12 0.47 -0.51 4.01 4.12 3dxmA1 THR 166 H 0.02 0.67 0.36 -0.55 8.28 8.78 3dxmA1 THR 166 HA 0.00 0.18 1.03 -0.75 4.39 4.85 3dxmA1 THR 166 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 3dxmA1 THR 166 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 3dxmA1 VAL 167 H 0.02 0.80 0.31 -0.55 8.24 8.82 3dxmA1 VAL 167 HA 0.03 0.26 0.96 -0.75 4.13 4.62 3dxmA1 VAL 167 HB 0.02 -0.08 0.13 -0.04 2.12 2.15 3dxmA1 VAL 167 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.64 3dxmA1 VAL 167 HG23 0.00 0.06 -0.15 -0.04 0.95 0.82 3dxmA1 ILE 168 H 0.04 0.80 0.33 -0.55 8.25 8.88 3dxmA1 ILE 168 HA 0.06 0.34 1.05 -0.75 4.18 4.87 3dxmA1 ILE 168 HB 0.08 -0.03 0.24 -0.04 1.89 2.14 3dxmA1 ILE 168 HG12 0.05 0.00 -0.12 -0.04 1.49 1.39 3dxmA1 ILE 168 HG13 0.05 0.09 -0.15 -0.04 1.21 1.16 3dxmA1 ILE 168 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 3dxmA1 ILE 168 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 3dxmA1 ASP 169 H 0.09 0.57 0.23 -0.55 8.40 8.75 3dxmA1 ASP 169 HA 0.03 0.28 0.91 -0.75 4.63 5.09 3dxmA1 ASP 169 HB2 0.06 -0.01 -0.03 -0.04 2.71 2.69 3dxmA1 ASP 169 HB3 0.18 -0.01 0.21 -0.04 2.70 3.04 3dxmA1 SER 170 H -0.02 0.70 0.32 -0.55 8.46 8.91 3dxmA1 SER 170 HA 0.01 0.16 0.98 -0.75 4.49 4.89 3dxmA1 SER 170 HB2 0.01 0.06 -0.17 -0.04 3.95 3.81 3dxmA1 SER 170 HB3 -0.11 -0.03 -0.01 -0.04 3.93 3.75 3dxmA1 GLY 171 H 0.01 0.27 0.04 -0.55 8.43 8.19 3dxmA1 GLY 171 HA2 0.01 0.10 0.89 -0.51 4.01 4.51 3dxmA1 GLY 171 HA3 0.03 -0.04 0.46 -0.51 4.01 3.96 3dxmA1 ASP 172 H -0.00 0.10 0.21 -0.55 8.40 8.16 3dxmA1 ASP 172 HA -0.05 0.06 0.94 -0.75 4.63 4.83 3dxmA1 ASP 172 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.72 3dxmA1 ASP 172 HB3 -0.09 0.09 -0.00 -0.04 2.70 2.66 3dxmA1 GLY 173 H -0.06 -0.07 0.09 -0.55 8.43 7.84 3dxmA1 GLY 173 HA2 -0.12 0.21 0.72 -0.51 4.01 4.31 3dxmA1 GLY 173 HA3 -0.10 0.05 0.33 -0.51 4.01 3.78 3dxmA1 VAL 174 H -0.16 0.11 0.16 -0.55 8.24 7.80 3dxmA1 VAL 174 HA -0.23 0.23 0.64 -0.75 4.13 4.02 3dxmA1 VAL 174 HB -0.53 -0.10 -0.04 -0.04 2.12 1.41 3dxmA1 VAL 174 HG13 -0.53 0.07 -0.15 -0.04 0.97 0.32 3dxmA1 VAL 174 HG23 -0.24 0.01 -0.21 -0.04 0.95 0.47 3dxmA1 THR 175 H -0.24 0.59 0.32 -0.55 8.28 8.40 3dxmA1 THR 175 HA -0.13 0.21 1.14 -0.75 4.39 4.86 3dxmA1 THR 175 HB -0.01 -0.03 0.21 -0.04 4.32 4.45 3dxmA1 THR 175 HG23 0.07 -0.00 -0.22 -0.04 1.22 1.03 3dxmA1 HIS 176 H 0.05 0.75 0.43 -0.55 8.41 9.10 3dxmA1 HIS 176 HA 0.08 0.27 1.20 -0.75 4.63 5.43 3dxmA1 HIS 176 HB2 0.05 -0.11 0.14 -0.04 3.26 3.30 3dxmA1 HIS 176 HB3 0.10 0.07 0.01 -0.04 3.20 3.35 3dxmA1 HIS 176 HD2 -0.00 0.01 0.07 -0.04 6.97 7.00 3dxmA1 HIS 176 HE1 -0.51 -0.01 -0.08 -0.04 7.75 7.09 3dxmA1 VAL 177 H 0.07 0.67 0.32 -0.55 8.24 8.75 3dxmA1 VAL 177 HA 0.05 0.17 0.89 -0.75 4.13 4.49 3dxmA1 VAL 177 HB 0.02 0.01 0.20 -0.04 2.12 2.31 3dxmA1 VAL 177 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 3dxmA1 VAL 177 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.75 3dxmA1 ILE 178 H 0.04 0.81 0.25 -0.55 8.25 8.80 3dxmA1 ILE 178 HA 0.02 0.29 1.10 -0.75 4.18 4.84 3dxmA1 ILE 178 HB 0.03 -0.07 0.13 -0.04 1.89 1.94 3dxmA1 ILE 178 HG12 0.04 0.06 -0.13 -0.04 1.49 1.43 3dxmA1 ILE 178 HG13 0.09 -0.09 -0.53 -0.04 1.21 0.63 3dxmA1 ILE 178 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.70 3dxmA1 ILE 178 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 3dxmA1 PRO 179 HA -0.00 0.19 0.80 -0.51 4.44 4.92 3dxmA1 PRO 179 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.22 3dxmA1 PRO 179 HB3 -0.02 0.06 -0.04 -0.04 2.02 1.98 3dxmA1 PRO 179 HG2 0.01 -0.12 0.15 -0.04 2.03 2.03 3dxmA1 PRO 179 HG3 -0.01 0.17 -0.04 -0.04 2.03 2.11 3dxmA1 PRO 179 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 3dxmA1 PRO 179 HD3 -0.01 0.25 -0.02 -0.04 3.65 3.83 3dxmA1 VAL 180 H 0.01 0.80 0.40 -0.55 8.24 8.90 3dxmA1 VAL 180 HA 0.04 0.12 0.90 -0.75 4.13 4.43 3dxmA1 VAL 180 HB 0.01 -0.03 -0.05 -0.04 2.12 2.01 3dxmA1 VAL 180 HG13 0.00 -0.03 -0.41 -0.04 0.97 0.50 3dxmA1 VAL 180 HG23 0.01 0.02 -0.36 -0.04 0.95 0.58 3dxmA1 ALA 181 H 0.07 0.71 0.20 -0.55 8.40 8.83 3dxmA1 ALA 181 HA 0.04 0.09 1.02 -0.75 4.34 4.75 3dxmA1 ALA 181 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 3dxmA1 GLU 182 H 0.05 0.14 0.02 -0.55 8.60 8.26 3dxmA1 GLU 182 HA 0.05 -0.04 0.23 -0.75 4.29 3.77 3dxmA1 GLU 182 HB2 0.13 0.17 -0.01 -0.04 2.09 2.34 3dxmA1 GLU 182 HB3 0.09 0.00 0.19 -0.04 1.99 2.24 3dxmA1 GLU 182 HG2 0.06 0.01 0.01 -0.04 2.34 2.37 3dxmA1 GLU 182 HG3 0.06 -0.06 -0.16 -0.04 2.34 2.14 3dxmA1 GLY 183 H -0.01 0.64 -0.18 -0.55 8.43 8.34 3dxmA1 GLY 183 HA2 -0.12 -0.02 0.30 -0.51 4.01 3.66 3dxmA1 GLY 183 HA3 -0.25 0.11 0.56 -0.51 4.01 3.92 3dxmA1 TYR 184 H 0.05 0.49 -0.37 -0.55 8.29 7.92 3dxmA1 TYR 184 HA 0.04 0.11 1.01 -0.75 4.56 4.98 3dxmA1 TYR 184 HB2 0.05 0.09 0.08 -0.04 3.06 3.24 3dxmA1 TYR 184 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 3dxmA1 TYR 184 HD2 0.07 0.00 0.03 -0.04 7.15 7.22 3dxmA1 TYR 184 HE2 0.13 0.02 0.02 -0.04 6.85 6.98 3dxmA1 VAL 185 H 0.14 0.11 0.14 -0.55 8.24 8.08 3dxmA1 VAL 185 HA 0.06 0.17 0.56 -0.75 4.13 4.16 3dxmA1 VAL 185 HB 0.07 -0.05 0.13 -0.04 2.12 2.23 3dxmA1 VAL 185 HG13 0.04 0.01 -0.27 -0.04 0.97 0.70 3dxmA1 VAL 185 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 3dxmA1 ILE 186 H 0.04 0.72 0.26 -0.55 8.25 8.72 3dxmA1 ILE 186 HA 0.04 0.09 0.64 -0.75 4.18 4.19 3dxmA1 ILE 186 HB 0.02 0.07 0.18 -0.04 1.89 2.11 3dxmA1 ILE 186 HG12 0.04 0.01 -0.01 -0.04 1.49 1.50 3dxmA1 ILE 186 HG13 0.04 0.00 -0.04 -0.04 1.21 1.18 3dxmA1 ILE 186 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.85 3dxmA1 ILE 186 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 3dxmA1 GLY 187 H 0.04 0.41 0.02 -0.55 8.43 8.35 3dxmA1 GLY 187 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 3dxmA1 GLY 187 HA3 0.03 0.05 0.30 -0.51 4.01 3.89 3dxmA1 SER 188 H 0.02 0.08 -0.15 -0.55 8.46 7.86 3dxmA1 SER 188 HA 0.02 0.08 0.41 -0.75 4.49 4.24 3dxmA1 SER 188 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 3dxmA1 SER 188 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 3dxmA1 CYS 189 H 0.01 0.40 -0.50 -0.55 8.50 7.86 3dxmA1 CYS 189 HA -0.00 0.24 0.96 -0.75 4.58 5.02 3dxmA1 CYS 189 HB2 -0.00 0.02 0.03 -0.04 2.97 2.98 3dxmA1 CYS 189 HB3 -0.01 0.05 0.10 -0.04 2.97 3.08 3dxmA1 ILE 190 H -0.01 0.30 -0.01 -0.55 8.25 7.98 3dxmA1 ILE 190 HA -0.04 0.17 0.66 -0.75 4.18 4.22 3dxmA1 ILE 190 HB -0.04 0.04 0.11 -0.04 1.89 1.96 3dxmA1 ILE 190 HG12 0.01 -0.03 0.07 -0.04 1.49 1.50 3dxmA1 ILE 190 HG13 0.01 0.08 0.05 -0.04 1.21 1.31 3dxmA1 ILE 190 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.63 3dxmA1 ILE 190 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.79 3dxmA1 LYS 191 H -0.10 0.42 0.38 -0.55 8.42 8.57 3dxmA1 LYS 191 HA -0.18 0.13 0.82 -0.75 4.32 4.34 3dxmA1 LYS 191 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 3dxmA1 LYS 191 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.70 3dxmA1 LYS 191 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 3dxmA1 LYS 191 HG3 0.01 -0.04 0.06 -0.04 1.46 1.44 3dxmA1 LYS 191 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.49 3dxmA1 LYS 191 HD3 -0.05 -0.09 -1.34 -0.04 1.68 0.17 3dxmA1 LYS 191 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 3dxmA1 LYS 191 HE3 0.01 -0.08 -0.15 -0.04 2.99 2.72 3dxmA1 HIS 192 H -0.06 0.20 0.19 -0.55 8.41 8.20 3dxmA1 HIS 192 HA -0.06 0.25 1.13 -0.75 4.63 5.19 3dxmA1 HIS 192 HB2 -0.02 -0.00 0.02 -0.04 3.26 3.21 3dxmA1 HIS 192 HB3 -0.15 -0.02 0.00 -0.04 3.20 2.99 3dxmA1 HIS 192 HD2 0.10 0.02 -0.05 -0.04 6.97 7.00 3dxmA1 HIS 192 HE1 0.21 0.01 -0.10 -0.04 7.75 7.83 3dxmA1 ILE 193 H -0.14 0.68 0.37 -0.55 8.25 8.61 3dxmA1 ILE 193 HA -0.55 0.26 1.01 -0.75 4.18 4.14 3dxmA1 ILE 193 HB -0.08 -0.05 0.18 -0.04 1.89 1.89 3dxmA1 ILE 193 HG12 0.09 0.08 -0.15 -0.04 1.49 1.46 3dxmA1 ILE 193 HG13 0.00 -0.04 -0.43 -0.04 1.21 0.69 3dxmA1 ILE 193 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.59 3dxmA1 ILE 193 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 3dxmA1 PRO 194 HA -0.25 0.09 0.50 -0.51 4.44 4.27 3dxmA1 PRO 194 HB2 -0.24 0.02 0.15 -0.04 2.28 2.17 3dxmA1 PRO 194 HB3 -0.18 0.03 0.12 -0.04 2.02 1.95 3dxmA1 PRO 194 HG2 -0.40 0.05 0.02 -0.04 2.03 1.66 3dxmA1 PRO 194 HG3 -0.31 0.04 -0.02 -0.04 2.03 1.70 3dxmA1 PRO 194 HD2 -1.87 0.11 0.10 -0.04 3.68 1.98 3dxmA1 PRO 194 HD3 -1.26 0.25 0.25 -0.04 3.65 2.84 3dxmA1 ILE 195 H -0.25 0.36 -0.69 -0.55 8.25 7.13 3dxmA1 ILE 195 HA -0.24 0.14 0.82 -0.75 4.18 4.14 3dxmA1 ILE 195 HB -0.22 -0.03 -0.04 -0.04 1.89 1.56 3dxmA1 ILE 195 HG12 -0.19 0.19 -0.11 -0.04 1.49 1.35 3dxmA1 ILE 195 HG13 -0.20 0.03 -0.02 -0.04 1.21 0.98 3dxmA1 ILE 195 HG23 -0.82 -0.02 -0.35 -0.04 0.93 -0.29 3dxmA1 ILE 195 HD13 -0.07 -0.03 -0.45 -0.04 0.88 0.28 3dxmA1 ALA 196 H -0.24 0.17 0.05 -0.55 8.40 7.84 3dxmA1 ALA 196 HA -0.08 0.19 0.39 -0.75 4.34 4.08 3dxmA1 ALA 196 HB3 -0.11 0.04 -0.59 -0.04 1.41 0.71 3dxmA1 GLY 197 H -0.02 0.47 0.16 -0.55 8.43 8.49 3dxmA1 GLY 197 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 3dxmA1 GLY 197 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 3dxmA1 ARG 198 H -0.16 0.36 -0.03 -0.55 8.46 8.08 3dxmA1 ARG 198 HA -0.35 0.03 0.43 -0.75 4.34 3.70 3dxmA1 ARG 198 HB2 -0.22 0.31 0.22 -0.04 1.90 2.17 3dxmA1 ARG 198 HB3 -0.40 0.04 -0.02 -0.04 1.80 1.38 3dxmA1 ARG 198 HG2 -0.50 -0.02 0.04 -0.04 1.67 1.16 3dxmA1 ARG 198 HG3 -0.23 -0.05 0.05 -0.04 1.67 1.41 3dxmA1 ARG 198 HD2 -0.14 0.05 0.02 -0.04 3.22 3.12 3dxmA1 ARG 198 HD3 -0.06 0.01 0.00 -0.04 3.22 3.13 3dxmA1 ASP 199 H -0.23 0.14 -0.20 -0.55 8.40 7.56 3dxmA1 ASP 199 HA -0.13 0.05 0.42 -0.75 4.63 4.22 3dxmA1 ASP 199 HB2 -0.21 0.02 0.13 -0.04 2.71 2.61 3dxmA1 ASP 199 HB3 -0.12 0.07 0.05 -0.04 2.70 2.66 3dxmA1 ILE 200 H -0.15 0.41 -0.22 -0.55 8.25 7.74 3dxmA1 ILE 200 HA -0.00 0.08 0.37 -0.75 4.18 3.88 3dxmA1 ILE 200 HB 0.02 0.14 0.07 -0.04 1.89 2.08 3dxmA1 ILE 200 HG12 -0.21 0.08 -0.15 -0.04 1.49 1.17 3dxmA1 ILE 200 HG13 -0.22 0.11 -0.12 -0.04 1.21 0.94 3dxmA1 ILE 200 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.64 3dxmA1 ILE 200 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.72 3dxmA1 THR 201 H -0.11 0.47 -0.15 -0.55 8.28 7.94 3dxmA1 THR 201 HA 0.02 0.03 0.30 -0.75 4.39 3.99 3dxmA1 THR 201 HB -0.25 0.16 0.18 -0.04 4.32 4.36 3dxmA1 THR 201 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.03 3dxmA1 TYR 202 H -0.16 0.59 -0.06 -0.55 8.29 8.11 3dxmA1 TYR 202 HA 0.02 -0.02 0.41 -0.75 4.56 4.22 3dxmA1 TYR 202 HB2 0.03 0.12 0.17 -0.04 3.06 3.34 3dxmA1 TYR 202 HB3 0.03 -0.01 0.03 -0.04 2.98 2.99 3dxmA1 TYR 202 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 3dxmA1 TYR 202 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.72 3dxmA1 PHE 203 H 0.26 0.62 -0.10 -0.55 8.34 8.56 3dxmA1 PHE 203 HA 0.05 0.03 0.42 -0.75 4.62 4.36 3dxmA1 PHE 203 HB2 0.02 0.07 0.14 -0.04 3.15 3.33 3dxmA1 PHE 203 HB3 -0.00 0.09 0.14 -0.04 3.06 3.25 3dxmA1 PHE 203 HD2 0.02 0.01 -0.03 -0.04 7.28 7.25 3dxmA1 PHE 203 HE2 0.08 0.08 -0.07 -0.04 7.38 7.42 3dxmA1 PHE 203 HZ 0.06 -0.02 -0.06 -0.04 7.32 7.26 3dxmA1 ILE 204 H 0.09 0.61 -0.15 -0.55 8.25 8.24 3dxmA1 ILE 204 HA -0.20 -0.06 0.39 -0.75 4.18 3.56 3dxmA1 ILE 204 HB 0.02 0.15 0.12 -0.04 1.89 2.14 3dxmA1 ILE 204 HG12 -0.05 -0.05 0.04 -0.04 1.49 1.39 3dxmA1 ILE 204 HG13 0.04 0.15 0.10 -0.04 1.21 1.45 3dxmA1 ILE 204 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 3dxmA1 ILE 204 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 3dxmA1 GLN 205 H 0.05 0.43 -0.39 -0.55 8.47 8.01 3dxmA1 GLN 205 HA 0.00 -0.01 0.44 -0.75 4.36 4.03 3dxmA1 GLN 205 HB2 0.09 0.02 0.10 -0.04 2.15 2.32 3dxmA1 GLN 205 HB3 0.08 0.26 0.24 -0.04 2.02 2.56 3dxmA1 GLN 205 HG2 0.00 0.00 -0.17 -0.04 2.40 2.20 3dxmA1 GLN 205 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 3dxmA1 GLN 205 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.81 3dxmA1 GLN 205 HE22 0.06 0.10 0.04 -0.04 7.69 7.85 3dxmA1 GLN 206 H 0.00 0.57 -0.01 -0.55 8.47 8.49 3dxmA1 GLN 206 HA -0.02 0.01 0.44 -0.75 4.36 4.03 3dxmA1 GLN 206 HB2 -0.03 0.14 0.19 -0.04 2.15 2.41 3dxmA1 GLN 206 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 3dxmA1 GLN 206 HG2 0.02 -0.06 0.05 -0.04 2.40 2.36 3dxmA1 GLN 206 HG3 0.08 0.14 0.06 -0.04 2.39 2.63 3dxmA1 GLN 206 HE21 0.15 0.05 0.04 -0.04 6.97 7.17 3dxmA1 GLN 206 HE22 0.23 -0.02 -0.02 -0.04 7.69 7.83 3dxmA1 LEU 207 H -0.23 0.56 -0.10 -0.55 8.37 8.05 3dxmA1 LEU 207 HA -0.14 0.03 0.37 -0.75 4.35 3.85 3dxmA1 LEU 207 HB2 -0.24 0.12 0.12 -0.04 1.64 1.59 3dxmA1 LEU 207 HB3 -0.18 -0.13 0.00 -0.04 1.64 1.29 3dxmA1 LEU 207 HG -0.84 0.25 0.04 -0.04 1.64 1.05 3dxmA1 LEU 207 HD13 -0.60 -0.04 -0.13 -0.04 0.93 0.12 3dxmA1 LEU 207 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 3dxmA1 LEU 208 H -0.08 0.45 -0.33 -0.55 8.37 7.87 3dxmA1 LEU 208 HA -0.04 -0.03 0.56 -0.75 4.35 4.08 3dxmA1 LEU 208 HB2 -0.03 0.15 0.17 -0.04 1.64 1.89 3dxmA1 LEU 208 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 3dxmA1 LEU 208 HG -0.05 0.20 0.08 -0.04 1.64 1.82 3dxmA1 LEU 208 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3dxmA1 LEU 208 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 3dxmA1 ARG 209 H -0.04 0.50 -0.04 -0.55 8.46 8.33 3dxmA1 ARG 209 HA -0.03 0.03 0.41 -0.75 4.34 4.00 3dxmA1 ARG 209 HB2 -0.03 0.12 0.25 -0.04 1.90 2.19 3dxmA1 ARG 209 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.69 3dxmA1 ARG 209 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 3dxmA1 ARG 209 HG3 -0.02 0.13 0.08 -0.04 1.67 1.81 3dxmA1 ARG 209 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 3dxmA1 ARG 209 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.13 3dxmA1 ASP 210 H -0.04 0.43 -0.24 -0.55 8.40 8.01 3dxmA1 ASP 210 HA -0.02 0.07 0.51 -0.75 4.63 4.43 3dxmA1 ASP 210 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 3dxmA1 ASP 210 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.69 3dxmA1 ARG 211 H -0.02 0.27 -0.40 -0.55 8.46 7.75 3dxmA1 ARG 211 HA -0.01 0.19 1.11 -0.75 4.34 4.88 3dxmA1 ARG 211 HB2 -0.02 -0.02 -0.05 -0.04 1.90 1.78 3dxmA1 ARG 211 HB3 -0.03 -0.01 0.18 -0.04 1.80 1.90 3dxmA1 ARG 211 HG2 -0.02 -0.01 -0.18 -0.04 1.67 1.42 3dxmA1 ARG 211 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 3dxmA1 ARG 211 HD2 -0.08 -0.04 -0.03 -0.04 3.22 3.03 3dxmA1 ARG 211 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.07 3dxmA1 GLU 212 H -0.02 0.41 0.28 -0.55 8.60 8.73 3dxmA1 GLU 212 HA 0.00 0.07 0.79 -0.75 4.29 4.40 3dxmA1 GLU 212 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 3dxmA1 GLU 212 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3dxmA1 GLU 212 HG2 -0.01 -0.06 0.12 -0.04 2.34 2.35 3dxmA1 GLU 212 HG3 0.02 0.05 0.11 -0.04 2.34 2.48 3dxmA1 VAL 213 H 0.01 0.15 0.24 -0.55 8.24 8.09 3dxmA1 VAL 213 HA -0.02 0.21 0.89 -0.75 4.13 4.45 3dxmA1 VAL 213 HB -0.01 -0.08 0.10 -0.04 2.12 2.10 3dxmA1 VAL 213 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.86 3dxmA1 VAL 213 HG23 0.01 0.00 -0.01 -0.04 0.95 0.92 3dxmA1 GLY 214 H -0.03 0.15 0.12 -0.55 8.43 8.12 3dxmA1 GLY 214 HA2 -0.04 -0.00 0.28 -0.51 4.01 3.74 3dxmA1 GLY 214 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 3dxmA1 ILE 215 H -0.10 0.10 -0.24 -0.55 8.25 7.46 3dxmA1 ILE 215 HA -0.59 0.22 0.73 -0.75 4.18 3.78 3dxmA1 ILE 215 HB -0.09 0.02 -0.06 -0.04 1.89 1.72 3dxmA1 ILE 215 HG12 -0.05 0.02 -0.23 -0.04 1.49 1.18 3dxmA1 ILE 215 HG13 -0.04 0.02 -0.49 -0.04 1.21 0.66 3dxmA1 ILE 215 HG23 -0.11 -0.00 -0.30 -0.04 0.93 0.48 3dxmA1 ILE 215 HD13 0.02 0.02 -0.16 -0.04 0.88 0.72 3dxmA1 PRO 216 HA -0.11 0.11 0.36 -0.51 4.44 4.30 3dxmA1 PRO 216 HB2 -0.10 -0.07 0.01 -0.04 2.28 2.08 3dxmA1 PRO 216 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 3dxmA1 PRO 216 HG2 -0.17 -0.01 0.00 -0.04 2.03 1.81 3dxmA1 PRO 216 HG3 -0.18 0.09 -0.01 -0.04 2.03 1.89 3dxmA1 PRO 216 HD2 -0.82 0.08 0.08 -0.04 3.68 2.97 3dxmA1 PRO 216 HD3 -1.02 0.46 0.20 -0.04 3.65 3.25 3dxmA1 PRO 217 HA -0.04 0.13 0.43 -0.51 4.44 4.45 3dxmA1 PRO 217 HB2 -0.02 -0.05 0.14 -0.04 2.28 2.31 3dxmA1 PRO 217 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 3dxmA1 PRO 217 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 3dxmA1 PRO 217 HG3 -0.04 0.13 0.13 -0.04 2.03 2.21 3dxmA1 PRO 217 HD2 -0.04 0.04 0.20 -0.04 3.68 3.83 3dxmA1 PRO 217 HD3 -0.06 0.20 0.22 -0.04 3.65 3.97 3dxmA1 GLU 218 H -0.02 0.17 -0.08 -0.55 8.60 8.13 3dxmA1 GLU 218 HA 0.00 0.09 0.37 -0.75 4.29 3.99 3dxmA1 GLU 218 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.02 3dxmA1 GLU 218 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 3dxmA1 GLU 218 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.32 3dxmA1 GLU 218 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 3dxmA1 GLN 219 H -0.02 0.44 -1.20 -0.55 8.47 7.14 3dxmA1 GLN 219 HA 0.04 0.11 0.79 -0.75 4.36 4.55 3dxmA1 GLN 219 HB2 -0.02 0.05 -0.02 -0.04 2.15 2.12 3dxmA1 GLN 219 HB3 0.08 -0.05 0.15 -0.04 2.02 2.17 3dxmA1 GLN 219 HG2 0.07 0.06 0.03 -0.04 2.40 2.52 3dxmA1 GLN 219 HG3 0.04 -0.06 -0.27 -0.04 2.39 2.06 3dxmA1 GLN 219 HE21 0.24 0.32 0.08 -0.04 6.97 7.57 3dxmA1 GLN 219 HE22 0.18 -0.06 0.04 -0.04 7.69 7.82 3dxmA1 SER 220 H -0.00 0.65 0.07 -0.55 8.46 8.63 3dxmA1 SER 220 HA -0.01 0.09 0.39 -0.75 4.49 4.21 3dxmA1 SER 220 HB2 -0.02 0.09 0.21 -0.04 3.95 4.19 3dxmA1 SER 220 HB3 -0.00 -0.08 0.17 -0.04 3.93 3.98 3dxmA1 LEU 221 H 0.03 0.16 -0.06 -0.55 8.37 7.95 3dxmA1 LEU 221 HA 0.07 0.08 0.36 -0.75 4.35 4.11 3dxmA1 LEU 221 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 3dxmA1 LEU 221 HB3 0.07 0.02 -0.10 -0.04 1.64 1.59 3dxmA1 LEU 221 HG 0.06 0.02 0.02 -0.04 1.64 1.70 3dxmA1 LEU 221 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 3dxmA1 LEU 221 HD23 0.20 0.00 -0.04 -0.04 0.89 1.01 3dxmA1 GLU 222 H 0.06 0.09 -0.31 -0.55 8.60 7.89 3dxmA1 GLU 222 HA 0.07 0.02 0.30 -0.75 4.29 3.92 3dxmA1 GLU 222 HB2 0.09 0.00 0.08 -0.04 2.09 2.22 3dxmA1 GLU 222 HB3 0.11 0.18 0.08 -0.04 1.99 2.31 3dxmA1 GLU 222 HG2 0.19 0.03 -0.26 -0.04 2.34 2.26 3dxmA1 GLU 222 HG3 0.12 -0.02 -0.03 -0.04 2.34 2.36 3dxmA1 THR 223 H 0.09 0.42 -0.22 -0.55 8.28 8.02 3dxmA1 THR 223 HA -0.07 -0.00 0.30 -0.75 4.39 3.87 3dxmA1 THR 223 HB 0.05 0.10 0.05 -0.04 4.32 4.47 3dxmA1 THR 223 HG23 0.12 -0.02 -0.12 -0.04 1.22 1.16 3dxmA1 ALA 224 H 0.02 0.45 -0.14 -0.55 8.40 8.18 3dxmA1 ALA 224 HA -0.02 -0.00 0.32 -0.75 4.34 3.89 3dxmA1 ALA 224 HB3 0.03 0.03 0.07 -0.04 1.41 1.51 3dxmA1 LYS 225 H 0.02 0.71 -0.04 -0.55 8.42 8.57 3dxmA1 LYS 225 HA 0.02 -0.03 0.40 -0.75 4.32 3.96 3dxmA1 LYS 225 HB2 0.03 -0.00 0.06 -0.04 1.87 1.91 3dxmA1 LYS 225 HB3 0.03 0.11 0.05 -0.04 1.79 1.94 3dxmA1 LYS 225 HG2 0.03 -0.00 -0.09 -0.04 1.46 1.35 3dxmA1 LYS 225 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 3dxmA1 LYS 225 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3dxmA1 LYS 225 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 3dxmA1 LYS 225 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 3dxmA1 LYS 225 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 3dxmA1 ALA 226 H -0.03 0.54 -0.19 -0.55 8.40 8.17 3dxmA1 ALA 226 HA -0.02 -0.01 0.40 -0.75 4.34 3.96 3dxmA1 ALA 226 HB3 -0.13 0.03 0.06 -0.04 1.41 1.33 3dxmA1 VAL 227 H -0.12 0.73 -0.04 -0.55 8.24 8.25 3dxmA1 VAL 227 HA 0.15 0.00 0.34 -0.75 4.13 3.88 3dxmA1 VAL 227 HB -0.01 0.13 0.12 -0.04 2.12 2.32 3dxmA1 VAL 227 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.77 3dxmA1 VAL 227 HG23 -0.11 0.04 -0.06 -0.04 0.95 0.77 3dxmA1 LYS 228 H 0.04 0.60 -0.20 -0.55 8.42 8.30 3dxmA1 LYS 228 HA 0.14 -0.01 0.37 -0.75 4.32 4.07 3dxmA1 LYS 228 HB2 0.08 0.01 0.05 -0.04 1.87 1.98 3dxmA1 LYS 228 HB3 0.08 0.13 0.17 -0.04 1.79 2.13 3dxmA1 LYS 228 HG2 0.28 0.03 -0.30 -0.04 1.46 1.43 3dxmA1 LYS 228 HG3 0.25 -0.04 -0.05 -0.04 1.46 1.58 3dxmA1 LYS 228 HD2 0.29 -0.06 -0.08 -0.04 1.69 1.80 3dxmA1 LYS 228 HD3 0.10 -0.03 -0.14 -0.04 1.68 1.56 3dxmA1 LYS 228 HE2 0.05 0.06 0.02 -0.04 2.99 3.07 3dxmA1 LYS 228 HE3 0.08 0.02 -0.07 -0.04 2.99 2.97 3dxmA1 GLU 229 H 0.04 0.61 -0.01 -0.55 8.60 8.69 3dxmA1 GLU 229 HA 0.02 0.00 0.41 -0.75 4.29 3.97 3dxmA1 GLU 229 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 3dxmA1 GLU 229 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 3dxmA1 GLU 229 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 3dxmA1 GLU 229 HG3 0.02 0.03 0.07 -0.04 2.34 2.43 3dxmA1 ARG 230 H -0.05 0.46 -0.25 -0.55 8.46 8.07 3dxmA1 ARG 230 HA -0.18 0.15 0.91 -0.75 4.34 4.47 3dxmA1 ARG 230 HB2 -0.38 0.10 0.07 -0.04 1.90 1.65 3dxmA1 ARG 230 HB3 -0.82 -0.05 0.03 -0.04 1.80 0.92 3dxmA1 ARG 230 HG2 -0.15 -0.04 0.01 -0.04 1.67 1.44 3dxmA1 ARG 230 HG3 -0.11 -0.04 -0.15 -0.04 1.67 1.33 3dxmA1 ARG 230 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.08 3dxmA1 ARG 230 HD3 -0.05 0.15 -0.06 -0.04 3.22 3.21 3dxmA1 TYR 231 H 0.09 0.51 0.06 -0.55 8.29 8.40 3dxmA1 TYR 231 HA 0.17 0.23 1.06 -0.75 4.56 5.26 3dxmA1 TYR 231 HB2 0.11 0.03 0.02 -0.04 3.06 3.19 3dxmA1 TYR 231 HB3 0.19 -0.06 0.09 -0.04 2.98 3.16 3dxmA1 TYR 231 HD2 0.08 0.01 -0.02 -0.04 7.15 7.18 3dxmA1 TYR 231 HE2 0.10 -0.04 -0.07 -0.04 6.85 6.80 3dxmA1 SER 232 H 0.25 0.36 0.18 -0.55 8.46 8.71 3dxmA1 SER 232 HA 0.23 0.18 0.80 -0.75 4.49 4.94 3dxmA1 SER 232 HB2 0.41 0.14 0.20 -0.04 3.95 4.66 3dxmA1 SER 232 HB3 0.06 -0.07 0.15 -0.04 3.93 4.04 3dxmA1 TYR 233 H -0.03 0.66 0.39 -0.55 8.29 8.76 3dxmA1 TYR 233 HA 0.31 -0.09 0.47 -0.75 4.56 4.50 3dxmA1 TYR 233 HB2 0.20 -0.00 0.12 -0.04 3.06 3.34 3dxmA1 TYR 233 HB3 0.22 0.17 -0.12 -0.04 2.98 3.21 3dxmA1 TYR 233 HD2 0.22 0.22 -0.37 -0.04 7.15 7.19 3dxmA1 TYR 233 HE2 0.29 -0.01 -0.13 -0.04 6.85 6.96 3dxmA1 VAL 234 H 0.36 0.52 0.11 -0.55 8.24 8.68 3dxmA1 VAL 234 HA 0.08 0.10 0.79 -0.75 4.13 4.35 3dxmA1 VAL 234 HB 0.21 0.08 -0.20 -0.04 2.12 2.17 3dxmA1 VAL 234 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 3dxmA1 VAL 234 HG23 0.38 -0.04 -0.22 -0.04 0.95 1.02 3dxmA1 CYS 235 H 0.00 0.16 0.12 -0.55 8.50 8.23 3dxmA1 CYS 235 HA 0.13 0.25 0.84 -0.75 4.58 5.04 3dxmA1 CYS 235 HB2 -0.11 -0.00 0.04 -0.04 2.97 2.86 3dxmA1 CYS 235 HB3 -0.08 0.05 -0.06 -0.04 2.97 2.84 3dxmA1 PRO 236 HA -0.10 0.11 0.47 -0.51 4.44 4.42 3dxmA1 PRO 236 HB2 -0.04 -0.00 -0.01 -0.04 2.28 2.18 3dxmA1 PRO 236 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 3dxmA1 PRO 236 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 3dxmA1 PRO 236 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 3dxmA1 PRO 236 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 3dxmA1 PRO 236 HD3 0.06 0.22 0.24 -0.04 3.65 4.13 3dxmA1 ASP 237 H -0.11 0.19 -0.14 -0.55 8.40 7.80 3dxmA1 ASP 237 HA -0.04 0.17 0.63 -0.75 4.63 4.62 3dxmA1 ASP 237 HB2 -0.04 0.19 -0.21 -0.04 2.71 2.61 3dxmA1 ASP 237 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.53 3dxmA1 LEU 238 H 0.01 0.24 0.09 -0.55 8.37 8.16 3dxmA1 LEU 238 HA -0.18 0.12 0.40 -0.75 4.35 3.93 3dxmA1 LEU 238 HB2 0.12 -0.02 0.15 -0.04 1.64 1.86 3dxmA1 LEU 238 HB3 0.31 0.05 -0.03 -0.04 1.64 1.93 3dxmA1 LEU 238 HG 0.13 0.01 0.01 -0.04 1.64 1.76 3dxmA1 LEU 238 HD13 0.31 0.03 -0.01 -0.04 0.93 1.21 3dxmA1 LEU 238 HD23 0.27 0.01 -0.06 -0.04 0.89 1.07 3dxmA1 VAL 239 H 0.04 0.16 0.01 -0.55 8.24 7.90 3dxmA1 VAL 239 HA 0.14 0.11 0.41 -0.75 4.13 4.04 3dxmA1 VAL 239 HB 0.00 0.07 0.01 -0.04 2.12 2.16 3dxmA1 VAL 239 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 3dxmA1 VAL 239 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 3dxmA1 LYS 240 H -0.04 0.08 -0.25 -0.55 8.42 7.65 3dxmA1 LYS 240 HA -0.04 0.08 0.34 -0.75 4.32 3.95 3dxmA1 LYS 240 HB2 -0.08 -0.00 0.00 -0.04 1.87 1.75 3dxmA1 LYS 240 HB3 -0.07 0.06 -0.04 -0.04 1.79 1.69 3dxmA1 LYS 240 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 3dxmA1 LYS 240 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.33 3dxmA1 LYS 240 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.57 3dxmA1 LYS 240 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.62 3dxmA1 LYS 240 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3dxmA1 LYS 240 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3dxmA1 GLU 241 H -0.24 0.31 -0.42 -0.55 8.60 7.71 3dxmA1 GLU 241 HA -0.39 0.06 0.48 -0.75 4.29 3.69 3dxmA1 GLU 241 HB2 -0.61 0.19 0.14 -0.04 2.09 1.78 3dxmA1 GLU 241 HB3 -1.42 0.04 0.09 -0.04 1.99 0.66 3dxmA1 GLU 241 HG2 -1.50 -0.02 -0.04 -0.04 2.34 0.74 3dxmA1 GLU 241 HG3 -0.97 -0.02 -0.04 -0.04 2.34 1.27 3dxmA1 PHE 242 H -0.16 0.71 0.07 -0.55 8.34 8.41 3dxmA1 PHE 242 HA -0.05 -0.02 0.39 -0.75 4.62 4.19 3dxmA1 PHE 242 HB2 -0.11 0.06 0.22 -0.04 3.15 3.27 3dxmA1 PHE 242 HB3 -0.11 -0.01 -0.04 -0.04 3.06 2.86 3dxmA1 PHE 242 HD2 -0.41 -0.01 -0.09 -0.04 7.28 6.73 3dxmA1 PHE 242 HE2 -0.81 -0.03 -0.02 -0.04 7.38 6.49 3dxmA1 PHE 242 HZ -0.21 0.01 -0.03 -0.04 7.32 7.06 3dxmA1 ASN 243 H 0.05 0.65 -0.22 -0.55 8.53 8.47 3dxmA1 ASN 243 HA 0.08 0.01 0.35 -0.75 4.76 4.45 3dxmA1 ASN 243 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 3dxmA1 ASN 243 HB3 -0.00 0.09 0.05 -0.04 2.79 2.89 3dxmA1 ASN 243 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 3dxmA1 ASN 243 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 3dxmA1 LYS 244 H -0.08 0.41 -0.28 -0.55 8.42 7.92 3dxmA1 LYS 244 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 3dxmA1 LYS 244 HB2 -0.34 0.17 0.30 -0.04 1.87 1.95 3dxmA1 LYS 244 HB3 -0.97 -0.00 -0.04 -0.04 1.79 0.73 3dxmA1 LYS 244 HG2 -0.07 -0.04 0.05 -0.04 1.46 1.35 3dxmA1 LYS 244 HG3 -0.13 0.03 0.07 -0.04 1.46 1.39 3dxmA1 LYS 244 HD2 -0.58 -0.02 0.03 -0.04 1.69 1.07 3dxmA1 LYS 244 HD3 -0.72 0.03 -0.00 -0.04 1.68 0.94 3dxmA1 LYS 244 HE2 0.10 -0.00 -0.01 -0.04 2.99 3.04 3dxmA1 LYS 244 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.83 3dxmA1 TYR 245 H 0.22 0.52 -0.13 -0.55 8.29 8.34 3dxmA1 TYR 245 HA 0.07 0.04 0.25 -0.75 4.56 4.17 3dxmA1 TYR 245 HB2 0.27 0.12 0.10 -0.04 3.06 3.50 3dxmA1 TYR 245 HB3 0.27 -0.06 -0.08 -0.04 2.98 3.07 3dxmA1 TYR 245 HD2 -0.14 0.06 -0.03 -0.04 7.15 7.00 3dxmA1 TYR 245 HE2 -0.07 0.02 -0.09 -0.04 6.85 6.67 3dxmA1 ASP 246 H 0.23 0.47 -0.26 -0.55 8.40 8.30 3dxmA1 ASP 246 HA 0.20 0.03 0.46 -0.75 4.63 4.57 3dxmA1 ASP 246 HB2 0.14 0.07 0.09 -0.04 2.71 2.97 3dxmA1 ASP 246 HB3 0.12 -0.05 0.10 -0.04 2.70 2.83 3dxmA1 THR 247 H 0.12 0.33 -0.54 -0.55 8.28 7.64 3dxmA1 THR 247 HA 0.08 0.16 0.95 -0.75 4.39 4.82 3dxmA1 THR 247 HB 0.09 0.02 0.17 -0.04 4.32 4.56 3dxmA1 THR 247 HG23 0.07 -0.03 -0.07 -0.04 1.22 1.15 3dxmA1 ASP 248 H 0.17 0.57 0.11 -0.55 8.40 8.70 3dxmA1 ASP 248 HA 0.11 0.12 0.78 -0.75 4.63 4.89 3dxmA1 ASP 248 HB2 0.17 -0.01 0.05 -0.04 2.71 2.88 3dxmA1 ASP 248 HB3 0.42 0.10 0.14 -0.04 2.70 3.32 3dxmA1 GLY 249 H 0.12 0.30 -0.44 -0.55 8.43 7.87 3dxmA1 GLY 249 HA2 0.15 0.09 0.38 -0.51 4.01 4.12 3dxmA1 GLY 249 HA3 0.10 0.08 0.28 -0.51 4.01 3.96 3dxmA1 SER 250 H 0.05 0.10 -0.25 -0.55 8.46 7.81 3dxmA1 SER 250 HA 0.01 0.10 0.43 -0.75 4.49 4.26 3dxmA1 SER 250 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 3dxmA1 SER 250 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.89 3dxmA1 LYS 251 H -0.02 0.37 -0.40 -0.55 8.42 7.83 3dxmA1 LYS 251 HA -0.19 0.23 0.89 -0.75 4.32 4.50 3dxmA1 LYS 251 HB2 -0.21 0.00 0.10 -0.04 1.87 1.71 3dxmA1 LYS 251 HB3 -0.40 -0.01 0.19 -0.04 1.79 1.54 3dxmA1 LYS 251 HG2 -0.15 0.00 -0.02 -0.04 1.46 1.26 3dxmA1 LYS 251 HG3 -0.10 0.07 -0.42 -0.04 1.46 0.97 3dxmA1 LYS 251 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.52 3dxmA1 LYS 251 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.48 3dxmA1 LYS 251 HE2 -0.10 0.00 -0.00 -0.04 2.99 2.85 3dxmA1 LYS 251 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.87 3dxmA1 TRP 252 H -0.02 0.15 -0.13 -0.55 7.97 7.42 3dxmA1 TRP 252 HA -0.23 0.09 0.53 -0.75 4.62 4.25 3dxmA1 TRP 252 HB2 -0.39 0.03 -0.10 -0.04 3.23 2.74 3dxmA1 TRP 252 HB3 -1.46 -0.10 -0.06 -0.04 3.23 1.57 3dxmA1 TRP 252 HD1 -0.11 0.11 -0.23 -0.04 7.22 6.95 3dxmA1 TRP 252 HE1 -0.04 -0.08 -0.03 -0.04 10.20 10.01 3dxmA1 TRP 252 HE3 -0.16 -0.01 0.06 -0.04 7.59 7.44 3dxmA1 TRP 252 HZ2 -0.01 -0.05 0.00 -0.04 7.44 7.34 3dxmA1 TRP 252 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.02 3dxmA1 TRP 252 HH2 -0.03 -0.04 -0.01 -0.04 7.19 7.08 3dxmA1 ILE 253 H 0.05 0.43 0.25 -0.55 8.25 8.43 3dxmA1 ILE 253 HA 0.12 0.16 0.84 -0.75 4.18 4.55 3dxmA1 ILE 253 HB 0.04 0.12 0.19 -0.04 1.89 2.20 3dxmA1 ILE 253 HG12 0.13 -0.02 0.10 -0.04 1.49 1.65 3dxmA1 ILE 253 HG13 0.07 -0.04 0.03 -0.04 1.21 1.23 3dxmA1 ILE 253 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3dxmA1 ILE 253 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 3dxmA1 LYS 254 H -0.03 0.50 0.39 -0.55 8.42 8.72 3dxmA1 LYS 254 HA -0.07 0.20 0.91 -0.75 4.32 4.61 3dxmA1 LYS 254 HB2 -0.54 -0.05 0.03 -0.04 1.87 1.27 3dxmA1 LYS 254 HB3 -0.36 -0.01 0.11 -0.04 1.79 1.49 3dxmA1 LYS 254 HG2 -0.02 0.10 -0.21 -0.04 1.46 1.29 3dxmA1 LYS 254 HG3 -0.09 0.02 -0.05 -0.04 1.46 1.30 3dxmA1 LYS 254 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 3dxmA1 LYS 254 HD3 -0.04 0.14 -0.28 -0.04 1.68 1.46 3dxmA1 LYS 254 HE2 -0.03 0.03 -0.29 -0.04 2.99 2.66 3dxmA1 LYS 254 HE3 0.05 0.00 -0.09 -0.04 2.99 2.91 3dxmA1 GLN 255 H -0.07 0.23 0.21 -0.55 8.47 8.30 3dxmA1 GLN 255 HA -0.01 0.25 1.14 -0.75 4.36 4.99 3dxmA1 GLN 255 HB2 -0.00 -0.01 -0.10 -0.04 2.15 2.00 3dxmA1 GLN 255 HB3 0.00 0.03 -0.00 -0.04 2.02 2.01 3dxmA1 GLN 255 HG2 -0.01 -0.03 0.11 -0.04 2.40 2.43 3dxmA1 GLN 255 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.31 3dxmA1 GLN 255 HE21 -0.01 0.10 -0.11 -0.04 6.97 6.91 3dxmA1 GLN 255 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 3dxmA1 TYR 256 H 0.13 0.66 0.32 -0.55 8.29 8.85 3dxmA1 TYR 256 HA 0.07 0.17 0.88 -0.75 4.56 4.93 3dxmA1 TYR 256 HB2 0.15 0.04 -0.11 -0.04 3.06 3.10 3dxmA1 TYR 256 HB3 0.07 -0.01 -0.01 -0.04 2.98 2.99 3dxmA1 TYR 256 HD2 0.16 0.01 -0.12 -0.04 7.15 7.16 3dxmA1 TYR 256 HE2 0.17 -0.02 -0.11 -0.04 6.85 6.86 3dxmA1 THR 257 H -0.64 0.25 0.14 -0.55 8.28 7.48 3dxmA1 THR 257 HA -0.51 0.32 1.16 -0.75 4.39 4.61 3dxmA1 THR 257 HB -0.31 0.06 -0.03 -0.04 4.32 4.00 3dxmA1 THR 257 HG23 -0.13 -0.02 -0.25 -0.04 1.22 0.79 3dxmA1 GLY 258 H -1.50 0.42 0.28 -0.55 8.43 7.09 3dxmA1 GLY 258 HA2 -0.44 0.19 0.90 -0.51 4.01 4.15 3dxmA1 GLY 258 HA3 -0.49 0.00 0.29 -0.51 4.01 3.30 3dxmA1 ILE 259 H -0.08 0.16 0.13 -0.55 8.25 7.90 3dxmA1 ILE 259 HA -0.09 0.28 1.03 -0.75 4.18 4.64 3dxmA1 ILE 259 HB -0.02 -0.05 0.01 -0.04 1.89 1.80 3dxmA1 ILE 259 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 3dxmA1 ILE 259 HG13 -0.08 0.05 -0.30 -0.04 1.21 0.85 3dxmA1 ILE 259 HG23 0.03 -0.01 -0.42 -0.04 0.93 0.49 3dxmA1 ILE 259 HD13 -0.15 -0.04 -0.34 -0.04 0.88 0.31 3dxmA1 ASN 260 H 0.18 0.68 0.18 -0.55 8.53 9.03 3dxmA1 ASN 260 HA 0.20 -0.00 0.46 -0.75 4.76 4.67 3dxmA1 ASN 260 HB2 0.19 0.12 0.11 -0.04 2.88 3.26 3dxmA1 ASN 260 HB3 0.09 -0.15 0.05 -0.04 2.79 2.75 3dxmA1 ASN 260 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 3dxmA1 ASN 260 HD22 0.05 0.04 -0.00 -0.04 7.74 7.79 3dxmA1 ALA 261 H 0.10 0.17 0.21 -0.55 8.40 8.33 3dxmA1 ALA 261 HA 0.05 0.09 0.33 -0.75 4.34 4.06 3dxmA1 ALA 261 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3dxmA1 ILE 262 H 0.05 0.04 -0.50 -0.55 8.25 7.29 3dxmA1 ILE 262 HA 0.03 0.19 0.89 -0.75 4.18 4.53 3dxmA1 ILE 262 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 3dxmA1 ILE 262 HG12 0.02 0.09 -0.10 -0.04 1.49 1.46 3dxmA1 ILE 262 HG13 0.03 -0.13 -0.22 -0.04 1.21 0.85 3dxmA1 ILE 262 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 3dxmA1 ILE 262 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 3dxmA1 SER 263 H 0.02 0.22 0.06 -0.55 8.46 8.22 3dxmA1 SER 263 HA 0.02 0.03 0.31 -0.75 4.49 4.10 3dxmA1 SER 263 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 3dxmA1 SER 263 HB3 0.02 0.00 -0.06 -0.04 3.93 3.85 3dxmA1 LYS 264 H 0.04 0.28 -0.34 -0.55 8.42 7.85 3dxmA1 LYS 264 HA 0.03 0.15 0.22 -0.75 4.32 3.96 3dxmA1 LYS 264 HB2 0.01 0.11 -0.26 -0.04 1.87 1.69 3dxmA1 LYS 264 HB3 0.01 -0.02 0.19 -0.04 1.79 1.94 3dxmA1 LYS 264 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 3dxmA1 LYS 264 HG3 0.02 -0.07 -0.11 -0.04 1.46 1.26 3dxmA1 LYS 264 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3dxmA1 LYS 264 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3dxmA1 LYS 264 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3dxmA1 LYS 264 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3dxmA1 LYS 265 H 0.05 0.04 -0.35 -0.55 8.42 7.60 3dxmA1 LYS 265 HA 0.01 0.22 0.92 -0.75 4.32 4.71 3dxmA1 LYS 265 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.83 3dxmA1 LYS 265 HB3 0.04 0.06 -0.02 -0.04 1.79 1.84 3dxmA1 LYS 265 HG2 0.01 0.07 -0.00 -0.04 1.46 1.50 3dxmA1 LYS 265 HG3 0.02 0.01 -0.01 -0.04 1.46 1.43 3dxmA1 LYS 265 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 3dxmA1 LYS 265 HD3 0.01 -0.03 0.09 -0.04 1.68 1.72 3dxmA1 LYS 265 HE2 0.00 0.01 0.04 -0.04 2.99 3.01 3dxmA1 LYS 265 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 3dxmA1 GLU 266 H -0.00 0.13 0.15 -0.55 8.60 8.34 3dxmA1 GLU 266 HA -0.10 0.21 0.84 -0.75 4.29 4.48 3dxmA1 GLU 266 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 3dxmA1 GLU 266 HB3 -0.06 -0.01 -0.01 -0.04 1.99 1.86 3dxmA1 GLU 266 HG2 -0.22 0.05 -0.13 -0.04 2.34 2.00 3dxmA1 GLU 266 HG3 -0.18 0.01 -0.15 -0.04 2.34 1.98 3dxmA1 PHE 267 H -0.47 0.60 0.36 -0.55 8.34 8.28 3dxmA1 PHE 267 HA -0.01 0.13 0.96 -0.75 4.62 4.94 3dxmA1 PHE 267 HB2 0.01 0.14 0.11 -0.04 3.15 3.37 3dxmA1 PHE 267 HB3 0.00 -0.05 0.00 -0.04 3.06 2.97 3dxmA1 PHE 267 HD2 0.02 0.00 -0.21 -0.04 7.28 7.06 3dxmA1 PHE 267 HE2 0.13 -0.01 -0.33 -0.04 7.38 7.13 3dxmA1 PHE 267 HZ 0.15 -0.01 -0.09 -0.04 7.32 7.32 3dxmA1 SER 268 H 0.11 0.21 0.19 -0.55 8.46 8.41 3dxmA1 SER 268 HA -0.04 0.27 1.18 -0.75 4.49 5.14 3dxmA1 SER 268 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.89 3dxmA1 SER 268 HB3 -0.05 -0.02 -0.07 -0.04 3.93 3.75 3dxmA1 ILE 269 H 0.11 0.73 0.39 -0.55 8.25 8.92 3dxmA1 ILE 269 HA 0.09 0.18 1.01 -0.75 4.18 4.71 3dxmA1 ILE 269 HB 0.11 0.02 0.07 -0.04 1.89 2.04 3dxmA1 ILE 269 HG12 0.39 0.11 0.02 -0.04 1.49 1.97 3dxmA1 ILE 269 HG13 0.20 -0.07 -0.28 -0.04 1.21 1.02 3dxmA1 ILE 269 HG23 0.24 0.02 -0.28 -0.04 0.93 0.86 3dxmA1 ILE 269 HD13 0.24 -0.01 -0.13 -0.04 0.88 0.93 3dxmA1 ASP 270 H 0.03 0.13 0.20 -0.55 8.40 8.22 3dxmA1 ASP 270 HA 0.01 0.23 0.88 -0.75 4.63 4.99 3dxmA1 ASP 270 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.71 3dxmA1 ASP 270 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.67 3dxmA1 VAL 271 H -0.04 1.03 0.37 -0.55 8.24 9.05 3dxmA1 VAL 271 HA -0.03 0.09 0.90 -0.75 4.13 4.33 3dxmA1 VAL 271 HB -0.22 -0.01 0.03 -0.04 2.12 1.87 3dxmA1 VAL 271 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 3dxmA1 VAL 271 HG23 -0.02 0.00 -0.25 -0.04 0.95 0.64 3dxmA1 GLY 272 H -0.08 0.07 0.02 -0.55 8.43 7.90 3dxmA1 GLY 272 HA2 0.18 0.35 0.98 -0.51 4.01 5.01 3dxmA1 GLY 272 HA3 -0.16 -0.01 0.36 -0.51 4.01 3.68 3dxmA1 TYR 273 H -0.61 0.22 0.12 -0.55 8.29 7.47 3dxmA1 TYR 273 HA -1.12 0.08 0.35 -0.75 4.56 3.12 3dxmA1 TYR 273 HB2 -0.22 0.02 0.06 -0.04 3.06 2.87 3dxmA1 TYR 273 HB3 -0.50 0.02 0.03 -0.04 2.98 2.49 3dxmA1 TYR 273 HD2 -0.15 0.01 0.02 -0.04 7.15 6.99 3dxmA1 TYR 273 HE2 0.17 0.05 -0.01 -0.04 6.85 7.02 3dxmA1 GLU 274 H -0.18 0.07 -0.39 -0.55 8.60 7.56 3dxmA1 GLU 274 HA -0.26 -0.00 0.30 -0.75 4.29 3.57 3dxmA1 GLU 274 HB2 -0.12 0.02 0.03 -0.04 2.09 1.98 3dxmA1 GLU 274 HB3 -0.16 0.02 0.04 -0.04 1.99 1.85 3dxmA1 GLU 274 HG2 -0.05 0.12 -0.20 -0.04 2.34 2.17 3dxmA1 GLU 274 HG3 -0.05 0.07 -0.10 -0.04 2.34 2.22 3dxmA1 ARG 275 H -0.14 0.72 -0.31 -0.55 8.46 8.18 3dxmA1 ARG 275 HA 0.07 0.03 0.26 -0.75 4.34 3.95 3dxmA1 ARG 275 HB2 0.25 -0.07 0.05 -0.04 1.90 2.09 3dxmA1 ARG 275 HB3 0.41 0.17 0.02 -0.04 1.80 2.36 3dxmA1 ARG 275 HG2 0.25 -0.05 -0.10 -0.04 1.67 1.73 3dxmA1 ARG 275 HG3 0.15 0.03 -0.03 -0.04 1.67 1.78 3dxmA1 ARG 275 HD2 0.21 -0.05 0.00 -0.04 3.22 3.34 3dxmA1 ARG 275 HD3 0.60 0.00 0.02 -0.04 3.22 3.80 3dxmA1 PHE 276 H -0.65 0.26 -0.05 -0.55 8.34 7.34 3dxmA1 PHE 276 HA -0.47 0.46 1.01 -0.75 4.62 4.87 3dxmA1 PHE 276 HB2 -0.35 -0.12 0.06 -0.04 3.15 2.70 3dxmA1 PHE 276 HB3 -0.75 0.04 -0.05 -0.04 3.06 2.26 3dxmA1 PHE 276 HD2 -0.33 0.00 -0.18 -0.04 7.28 6.73 3dxmA1 PHE 276 HE2 -1.30 -0.02 -0.08 -0.04 7.38 5.95 3dxmA1 PHE 276 HZ -1.93 -0.03 -0.05 -0.04 7.32 5.27 3dxmA1 LEU 277 H -0.63 0.45 0.02 -0.55 8.37 7.66 3dxmA1 LEU 277 HA 0.12 0.04 0.47 -0.75 4.35 4.22 3dxmA1 LEU 277 HB2 -0.29 -0.01 -0.10 -0.04 1.64 1.19 3dxmA1 LEU 277 HB3 0.15 0.02 -0.10 -0.04 1.64 1.66 3dxmA1 LEU 277 HG -0.64 0.00 -0.04 -0.04 1.64 0.91 3dxmA1 LEU 277 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3dxmA1 LEU 277 HD23 0.38 0.00 -0.02 -0.04 0.89 1.21 3dxmA1 GLY 278 H -0.07 0.45 -0.24 -0.55 8.43 8.02 3dxmA1 GLY 278 HA2 0.27 0.03 0.39 -0.51 4.01 4.19 3dxmA1 GLY 278 HA3 0.00 0.13 0.29 -0.51 4.01 3.92 3dxmA1 PRO 279 HA -0.19 0.02 0.34 -0.51 4.44 4.10 3dxmA1 PRO 279 HB2 -0.08 0.10 -0.20 -0.04 2.28 2.06 3dxmA1 PRO 279 HB3 -0.59 -0.03 -0.06 -0.04 2.02 1.29 3dxmA1 PRO 279 HG2 -0.34 0.08 -0.04 -0.04 2.03 1.69 3dxmA1 PRO 279 HG3 -1.16 -0.01 -0.04 -0.04 2.03 0.78 3dxmA1 PRO 279 HD2 -0.13 0.23 -0.08 -0.04 3.68 3.66 3dxmA1 PRO 279 HD3 -0.15 0.12 0.12 -0.04 3.65 3.70 3dxmA1 GLU 280 H 0.06 0.27 -0.80 -0.55 8.60 7.58 3dxmA1 GLU 280 HA 0.31 0.00 0.37 -0.75 4.29 4.22 3dxmA1 GLU 280 HB2 0.17 0.27 0.15 -0.04 2.09 2.63 3dxmA1 GLU 280 HB3 0.16 0.24 0.04 -0.04 1.99 2.39 3dxmA1 GLU 280 HG2 0.22 -0.03 -0.02 -0.04 2.34 2.47 3dxmA1 GLU 280 HG3 -0.05 -0.06 -0.09 -0.04 2.34 2.10 3dxmA1 ILE 281 H -0.06 0.52 -0.35 -0.55 8.25 7.82 3dxmA1 ILE 281 HA -0.24 0.11 0.10 -0.75 4.18 3.40 3dxmA1 ILE 281 HB -0.25 -0.05 0.03 -0.04 1.89 1.58 3dxmA1 ILE 281 HG12 -0.22 0.31 -0.02 -0.04 1.49 1.51 3dxmA1 ILE 281 HG13 -0.41 -0.05 -0.41 -0.04 1.21 0.29 3dxmA1 ILE 281 HG23 -0.38 0.06 0.03 -0.04 0.93 0.60 3dxmA1 ILE 281 HD13 -0.21 -0.03 -0.19 -0.04 0.88 0.41 3dxmA1 PHE 282 H -0.06 0.41 -0.62 -0.55 8.34 7.51 3dxmA1 PHE 282 HA -0.22 0.06 0.41 -0.75 4.62 4.12 3dxmA1 PHE 282 HB2 -0.67 0.23 0.09 -0.04 3.15 2.76 3dxmA1 PHE 282 HB3 -0.94 -0.08 -0.09 -0.04 3.06 1.91 3dxmA1 PHE 282 HD2 -0.05 0.07 0.01 -0.04 7.28 7.27 3dxmA1 PHE 282 HE2 0.07 0.03 -0.06 -0.04 7.38 7.37 3dxmA1 PHE 282 HZ -0.03 -0.11 -0.14 -0.04 7.32 7.00 3dxmA1 PHE 283 H -0.15 0.38 -0.12 -0.55 8.34 7.90 3dxmA1 PHE 283 HA -0.16 -0.12 0.75 -0.75 4.62 4.34 3dxmA1 PHE 283 HB2 -0.30 0.14 0.10 -0.04 3.15 3.05 3dxmA1 PHE 283 HB3 -0.37 -0.03 0.10 -0.04 3.06 2.72 3dxmA1 PHE 283 HD2 -0.10 -0.02 0.01 -0.04 7.28 7.14 3dxmA1 PHE 283 HE2 -0.18 0.00 -0.12 -0.04 7.38 7.05 3dxmA1 PHE 283 HZ -0.67 0.07 -0.02 -0.04 7.32 6.65 3dxmA1 HIS 284 H -0.16 0.29 -0.17 -0.55 8.41 7.81 3dxmA1 HIS 284 HA -0.16 0.20 0.72 -0.75 4.63 4.63 3dxmA1 HIS 284 HB2 -1.03 0.03 0.04 -0.04 3.26 2.26 3dxmA1 HIS 284 HB3 -0.93 -0.06 0.11 -0.04 3.20 2.27 3dxmA1 HIS 284 HD2 -0.06 0.03 0.09 -0.04 6.97 6.99 3dxmA1 HIS 284 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 3dxmA1 PRO 285 HA -0.07 0.09 0.45 -0.51 4.44 4.40 3dxmA1 PRO 285 HB2 0.06 0.06 -0.23 -0.04 2.28 2.14 3dxmA1 PRO 285 HB3 0.21 -0.04 -0.08 -0.04 2.02 2.07 3dxmA1 PRO 285 HG2 0.10 0.31 -0.41 -0.04 2.03 2.00 3dxmA1 PRO 285 HG3 0.05 0.12 -0.10 -0.04 2.03 2.06 3dxmA1 PRO 285 HD2 -0.03 0.24 -0.28 -0.04 3.68 3.57 3dxmA1 PRO 285 HD3 -0.08 -0.01 -0.85 -0.04 3.65 2.67 3dxmA1 GLU 286 H 0.04 0.12 -0.24 -0.55 8.60 7.96 3dxmA1 GLU 286 HA 0.05 0.33 0.35 -0.75 4.29 4.27 3dxmA1 GLU 286 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 3dxmA1 GLU 286 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 3dxmA1 GLU 286 HG2 0.18 -0.07 -0.09 -0.04 2.34 2.32 3dxmA1 GLU 286 HG3 0.29 0.03 -0.29 -0.04 2.34 2.33 3dxmA1 PHE 287 H 0.19 0.45 -0.50 -0.55 8.34 7.93 3dxmA1 PHE 287 HA -0.07 0.01 0.37 -0.75 4.62 4.18 3dxmA1 PHE 287 HB2 -0.26 0.12 0.10 -0.04 3.15 3.06 3dxmA1 PHE 287 HB3 -0.45 -0.04 -0.04 -0.04 3.06 2.49 3dxmA1 PHE 287 HD2 0.03 -0.04 -0.08 -0.04 7.28 7.15 3dxmA1 PHE 287 HE2 -0.00 -0.04 -0.03 -0.04 7.38 7.26 3dxmA1 PHE 287 HZ -0.12 -0.07 -0.02 -0.04 7.32 7.07 3dxmA1 ALA 288 H -0.09 0.34 -0.05 -0.55 8.40 8.06 3dxmA1 ALA 288 HA -0.06 0.19 0.93 -0.75 4.34 4.65 3dxmA1 ALA 288 HB3 -0.35 -0.02 0.01 -0.04 1.41 1.01 3dxmA1 ASN 289 H -0.01 0.67 0.19 -0.55 8.53 8.84 3dxmA1 ASN 289 HA 0.02 0.20 1.05 -0.75 4.76 5.27 3dxmA1 ASN 289 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.85 3dxmA1 ASN 289 HB3 0.07 0.14 0.15 -0.04 2.79 3.11 3dxmA1 ASN 289 HD21 0.00 -0.04 0.01 -0.04 7.03 6.95 3dxmA1 ASN 289 HD22 -0.03 0.16 0.03 -0.04 7.74 7.86 3dxmA1 PRO 290 HA 0.03 0.14 0.43 -0.51 4.44 4.53 3dxmA1 PRO 290 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 3dxmA1 PRO 290 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 3dxmA1 PRO 290 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 3dxmA1 PRO 290 HG3 0.02 0.09 -0.05 -0.04 2.03 2.05 3dxmA1 PRO 290 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 3dxmA1 PRO 290 HD3 0.02 0.43 0.13 -0.04 3.65 4.19 3dxmA1 ASP 291 H 0.06 0.06 -0.27 -0.55 8.40 7.70 3dxmA1 ASP 291 HA 0.04 0.23 0.84 -0.75 4.63 4.98 3dxmA1 ASP 291 HB2 0.06 -0.00 0.01 -0.04 2.71 2.73 3dxmA1 ASP 291 HB3 0.06 0.00 0.11 -0.04 2.70 2.83 3dxmA1 PHE 292 H 0.13 0.34 -0.27 -0.55 8.34 8.00 3dxmA1 PHE 292 HA -0.00 0.12 0.80 -0.75 4.62 4.78 3dxmA1 PHE 292 HB2 -0.02 -0.00 -0.15 -0.04 3.15 2.94 3dxmA1 PHE 292 HB3 -0.03 0.02 -0.00 -0.04 3.06 3.01 3dxmA1 PHE 292 HD2 -0.02 0.05 -0.06 -0.04 7.28 7.21 3dxmA1 PHE 292 HE2 -0.01 0.11 0.03 -0.04 7.38 7.47 3dxmA1 PHE 292 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 3dxmA1 THR 293 H -0.57 0.04 0.12 -0.55 8.28 7.31 3dxmA1 THR 293 HA -0.08 0.15 0.89 -0.75 4.39 4.59 3dxmA1 THR 293 HB -0.05 -0.03 0.07 -0.04 4.32 4.27 3dxmA1 THR 293 HG23 -0.03 0.03 -0.30 -0.04 1.22 0.87 3dxmA1 GLN 294 H -0.98 -0.05 0.10 -0.55 8.47 7.00 3dxmA1 GLN 294 HA -0.18 0.12 0.48 -0.75 4.36 4.02 3dxmA1 GLN 294 HB2 -0.80 -0.06 0.14 -0.04 2.15 1.39 3dxmA1 GLN 294 HB3 -0.12 0.04 -0.10 -0.04 2.02 1.80 3dxmA1 GLN 294 HG2 -0.11 0.03 0.01 -0.04 2.40 2.30 3dxmA1 GLN 294 HG3 -0.22 -0.03 0.03 -0.04 2.39 2.12 3dxmA1 GLN 294 HE21 0.01 0.04 -0.09 -0.04 6.97 6.89 3dxmA1 GLN 294 HE22 -0.02 -0.01 -0.13 -0.04 7.69 7.49 3dxmA1 PRO 295 HA -0.04 0.22 0.49 -0.51 4.44 4.60 3dxmA1 PRO 295 HB2 -0.01 -0.26 0.14 -0.04 2.28 2.11 3dxmA1 PRO 295 HB3 -0.07 0.21 0.29 -0.04 2.02 2.42 3dxmA1 PRO 295 HG2 -0.02 -0.02 0.16 -0.04 2.03 2.11 3dxmA1 PRO 295 HG3 -0.05 0.21 0.19 -0.04 2.03 2.35 3dxmA1 PRO 295 HD2 -0.04 -0.02 0.26 -0.04 3.68 3.84 3dxmA1 PRO 295 HD3 -0.07 0.24 0.34 -0.04 3.65 4.12 3dxmA1 ILE 296 H -0.05 0.63 0.31 -0.55 8.25 8.58 3dxmA1 ILE 296 HA 0.07 0.05 0.31 -0.75 4.18 3.86 3dxmA1 ILE 296 HB -0.02 0.15 0.11 -0.04 1.89 2.09 3dxmA1 ILE 296 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 3dxmA1 ILE 296 HG13 0.05 -0.02 0.02 -0.04 1.21 1.21 3dxmA1 ILE 296 HG23 -0.29 -0.00 -0.14 -0.04 0.93 0.46 3dxmA1 ILE 296 HD13 0.01 0.00 -0.08 -0.04 0.88 0.78 3dxmA1 SER 297 H 0.05 0.11 -0.31 -0.55 8.46 7.77 3dxmA1 SER 297 HA 0.04 0.09 0.38 -0.75 4.49 4.25 3dxmA1 SER 297 HB2 0.03 0.05 -0.18 -0.04 3.95 3.81 3dxmA1 SER 297 HB3 0.06 0.03 0.03 -0.04 3.93 4.01 3dxmA1 GLU 298 H 0.02 0.26 -0.23 -0.55 8.60 8.10 3dxmA1 GLU 298 HA 0.03 0.06 0.46 -0.75 4.29 4.09 3dxmA1 GLU 298 HB2 -0.01 0.17 0.14 -0.04 2.09 2.35 3dxmA1 GLU 298 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 3dxmA1 GLU 298 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 3dxmA1 GLU 298 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 3dxmA1 VAL 299 H 0.05 0.41 -0.23 -0.55 8.24 7.92 3dxmA1 VAL 299 HA 0.05 0.05 0.36 -0.75 4.13 3.84 3dxmA1 VAL 299 HB 0.08 0.10 0.04 -0.04 2.12 2.29 3dxmA1 VAL 299 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.81 3dxmA1 VAL 299 HG23 0.18 0.04 -0.14 -0.04 0.95 0.99 3dxmA1 VAL 300 H 0.04 0.50 -0.20 -0.55 8.24 8.03 3dxmA1 VAL 300 HA 0.02 0.02 0.33 -0.75 4.13 3.74 3dxmA1 VAL 300 HB 0.05 0.11 0.09 -0.04 2.12 2.33 3dxmA1 VAL 300 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 3dxmA1 VAL 300 HG23 0.03 0.06 -0.02 -0.04 0.95 0.99 3dxmA1 ASP 301 H 0.06 0.41 -0.24 -0.55 8.40 8.09 3dxmA1 ASP 301 HA 0.15 0.01 0.35 -0.75 4.63 4.39 3dxmA1 ASP 301 HB2 0.10 0.06 0.13 -0.04 2.71 2.96 3dxmA1 ASP 301 HB3 0.06 0.09 0.13 -0.04 2.70 2.94 3dxmA1 GLU 302 H 0.04 0.58 -0.18 -0.55 8.60 8.48 3dxmA1 GLU 302 HA 0.03 -0.01 0.35 -0.75 4.29 3.90 3dxmA1 GLU 302 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 3dxmA1 GLU 302 HB3 0.03 0.11 0.13 -0.04 1.99 2.21 3dxmA1 GLU 302 HG2 0.02 0.04 -0.14 -0.04 2.34 2.21 3dxmA1 GLU 302 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 3dxmA1 VAL 303 H 0.01 0.49 -0.22 -0.55 8.24 7.97 3dxmA1 VAL 303 HA -0.01 0.09 0.42 -0.75 4.13 3.88 3dxmA1 VAL 303 HB -0.02 0.05 0.15 -0.04 2.12 2.26 3dxmA1 VAL 303 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 3dxmA1 VAL 303 HG23 -0.00 0.06 0.05 -0.04 0.95 1.01 3dxmA1 ILE 304 H -0.07 0.56 -0.06 -0.55 8.25 8.13 3dxmA1 ILE 304 HA -0.12 -0.01 0.34 -0.75 4.18 3.63 3dxmA1 ILE 304 HB -0.36 0.08 0.05 -0.04 1.89 1.61 3dxmA1 ILE 304 HG12 -0.23 -0.07 -0.08 -0.04 1.49 1.07 3dxmA1 ILE 304 HG13 -0.17 0.21 0.04 -0.04 1.21 1.26 3dxmA1 ILE 304 HG23 -0.68 -0.02 -0.13 -0.04 0.93 0.06 3dxmA1 ILE 304 HD13 -0.52 -0.03 -0.22 -0.04 0.88 0.08 3dxmA1 GLN 305 H -0.00 0.58 -0.23 -0.55 8.47 8.28 3dxmA1 GLN 305 HA 0.04 0.01 0.46 -0.75 4.36 4.10 3dxmA1 GLN 305 HB2 0.04 0.10 0.07 -0.04 2.15 2.32 3dxmA1 GLN 305 HB3 0.04 -0.07 0.04 -0.04 2.02 1.99 3dxmA1 GLN 305 HG2 0.13 0.14 0.03 -0.04 2.40 2.66 3dxmA1 GLN 305 HG3 0.08 -0.08 -0.04 -0.04 2.39 2.31 3dxmA1 GLN 305 HE21 0.20 -0.04 -0.05 -0.04 6.97 7.05 3dxmA1 GLN 305 HE22 0.37 -0.01 -0.07 -0.04 7.69 7.95 3dxmA1 ASN 306 H -0.01 0.37 -0.44 -0.55 8.53 7.91 3dxmA1 ASN 306 HA 0.01 0.01 0.57 -0.75 4.76 4.60 3dxmA1 ASN 306 HB2 -0.00 0.22 0.21 -0.04 2.88 3.26 3dxmA1 ASN 306 HB3 0.00 -0.11 0.08 -0.04 2.79 2.72 3dxmA1 ASN 306 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 3dxmA1 ASN 306 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 3dxmA1 CYS 307 H -0.02 0.27 -0.43 -0.55 8.50 7.78 3dxmA1 CYS 307 HA -0.00 0.04 0.56 -0.75 4.58 4.42 3dxmA1 CYS 307 HB2 -0.03 0.15 0.01 -0.04 2.97 3.05 3dxmA1 CYS 307 HB3 -0.01 -0.10 0.03 -0.04 2.97 2.85 3dxmA1 PRO 308 HA 0.01 0.05 0.44 -0.51 4.44 4.43 3dxmA1 PRO 308 HB2 0.02 -0.10 0.07 -0.04 2.28 2.23 3dxmA1 PRO 308 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3dxmA1 PRO 308 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 3dxmA1 PRO 308 HG3 0.01 0.08 0.08 -0.04 2.03 2.17 3dxmA1 PRO 308 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 3dxmA1 PRO 308 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 3dxmA1 ILE 309 H 0.02 0.17 0.20 -0.55 8.25 8.09 3dxmA1 ILE 309 HA 0.03 0.17 0.39 -0.75 4.18 4.02 3dxmA1 ILE 309 HB 0.02 0.09 0.16 -0.04 1.89 2.13 3dxmA1 ILE 309 HG12 0.03 0.01 -0.00 -0.04 1.49 1.48 3dxmA1 ILE 309 HG13 0.03 -0.01 -0.24 -0.04 1.21 0.94 3dxmA1 ILE 309 HG23 0.02 -0.00 0.05 -0.04 0.93 0.96 3dxmA1 ILE 309 HD13 0.04 0.01 0.07 -0.04 0.88 0.96 3dxmA1 ASP 310 H 0.02 0.04 -0.26 -0.55 8.40 7.66 3dxmA1 ASP 310 HA 0.03 0.09 0.38 -0.75 4.63 4.37 3dxmA1 ASP 310 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 3dxmA1 ASP 310 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 3dxmA1 VAL 311 H 0.02 0.50 -0.40 -0.55 8.24 7.81 3dxmA1 VAL 311 HA 0.02 0.16 0.81 -0.75 4.13 4.37 3dxmA1 VAL 311 HB 0.02 -0.09 -0.02 -0.04 2.12 1.98 3dxmA1 VAL 311 HG13 -0.00 0.09 -0.20 -0.04 0.97 0.83 3dxmA1 VAL 311 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 3dxmA1 ARG 312 H 0.02 0.34 -0.18 -0.55 8.46 8.09 3dxmA1 ARG 312 HA -0.07 0.04 0.33 -0.75 4.34 3.88 3dxmA1 ARG 312 HB2 0.09 -0.09 0.17 -0.04 1.90 2.03 3dxmA1 ARG 312 HB3 0.08 -0.03 -0.04 -0.04 1.80 1.77 3dxmA1 ARG 312 HG2 -0.00 0.08 -0.17 -0.04 1.67 1.53 3dxmA1 ARG 312 HG3 0.03 -0.01 0.17 -0.04 1.67 1.83 3dxmA1 ARG 312 HD2 0.07 -0.10 0.03 -0.04 3.22 3.18 3dxmA1 ARG 312 HD3 0.06 -0.01 -0.08 -0.04 3.22 3.14 3dxmA1 ARG 313 H 0.11 0.20 -0.00 -0.55 8.46 8.22 3dxmA1 ARG 313 HA 0.28 0.01 0.34 -0.75 4.34 4.22 3dxmA1 ARG 313 HB2 0.07 0.06 0.04 -0.04 1.90 2.03 3dxmA1 ARG 313 HB3 0.08 0.00 -0.04 -0.04 1.80 1.81 3dxmA1 ARG 313 HG2 0.08 -0.03 0.04 -0.04 1.67 1.72 3dxmA1 ARG 313 HG3 0.10 -0.01 0.06 -0.04 1.67 1.79 3dxmA1 ARG 313 HD2 0.04 0.01 0.00 -0.04 3.22 3.24 3dxmA1 ARG 313 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 3dxmA1 PRO 314 HA 0.05 0.03 0.42 -0.51 4.44 4.43 3dxmA1 PRO 314 HB2 0.03 0.14 -0.00 -0.04 2.28 2.40 3dxmA1 PRO 314 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 3dxmA1 PRO 314 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 3dxmA1 PRO 314 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 3dxmA1 PRO 314 HD2 0.04 0.17 -0.91 -0.04 3.68 2.94 3dxmA1 PRO 314 HD3 0.05 0.03 -0.15 -0.04 3.65 3.54 3dxmA1 LEU 315 H -0.01 0.68 -0.11 -0.55 8.37 8.39 3dxmA1 LEU 315 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 3dxmA1 LEU 315 HB2 -0.19 0.20 0.16 -0.04 1.64 1.77 3dxmA1 LEU 315 HB3 -0.14 -0.12 -0.08 -0.04 1.64 1.26 3dxmA1 LEU 315 HG -0.03 0.27 0.02 -0.04 1.64 1.85 3dxmA1 LEU 315 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.66 3dxmA1 LEU 315 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.64 3dxmA1 TYR 316 H 0.05 0.41 -0.13 -0.55 8.29 8.07 3dxmA1 TYR 316 HA 0.02 -0.02 0.39 -0.75 4.56 4.19 3dxmA1 TYR 316 HB2 0.02 0.10 0.09 -0.04 3.06 3.23 3dxmA1 TYR 316 HB3 0.02 0.04 -0.10 -0.04 2.98 2.90 3dxmA1 TYR 316 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.92 3dxmA1 TYR 316 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.68 3dxmA1 LYS 317 H 0.12 0.40 -0.25 -0.55 8.42 8.14 3dxmA1 LYS 317 HA 0.08 -0.01 0.45 -0.75 4.32 4.10 3dxmA1 LYS 317 HB2 0.08 0.13 0.16 -0.04 1.87 2.20 3dxmA1 LYS 317 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 3dxmA1 LYS 317 HG2 0.05 -0.06 0.01 -0.04 1.46 1.42 3dxmA1 LYS 317 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 3dxmA1 LYS 317 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 3dxmA1 LYS 317 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 3dxmA1 LYS 317 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 3dxmA1 LYS 317 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3dxmA1 ASN 318 H 0.06 0.26 -0.45 -0.55 8.53 7.86 3dxmA1 ASN 318 HA 0.07 0.17 0.94 -0.75 4.76 5.18 3dxmA1 ASN 318 HB2 0.06 -0.00 -0.05 -0.04 2.88 2.85 3dxmA1 ASN 318 HB3 0.05 0.00 0.38 -0.04 2.79 3.18 3dxmA1 ASN 318 HD21 0.12 -0.05 -0.07 -0.04 7.03 6.98 3dxmA1 ASN 318 HD22 0.08 0.34 0.07 -0.04 7.74 8.20 3dxmA1 ILE 319 H 0.07 0.65 0.13 -0.55 8.25 8.55 3dxmA1 ILE 319 HA 0.04 0.12 0.97 -0.75 4.18 4.56 3dxmA1 ILE 319 HB 0.06 0.00 0.24 -0.04 1.89 2.16 3dxmA1 ILE 319 HG12 0.03 -0.03 0.02 -0.04 1.49 1.47 3dxmA1 ILE 319 HG13 0.07 0.17 0.02 -0.04 1.21 1.42 3dxmA1 ILE 319 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 3dxmA1 ILE 319 HD13 0.10 -0.05 -0.07 -0.04 0.88 0.81 3dxmA1 VAL 320 H 0.05 0.69 0.37 -0.55 8.24 8.80 3dxmA1 VAL 320 HA 0.08 0.21 1.06 -0.75 4.13 4.73 3dxmA1 VAL 320 HB 0.04 -0.07 -0.08 -0.04 2.12 1.97 3dxmA1 VAL 320 HG13 0.10 0.03 -0.13 -0.04 0.97 0.93 3dxmA1 VAL 320 HG23 0.06 0.03 -0.21 -0.04 0.95 0.78 3dxmA1 LEU 321 H 0.07 0.26 0.25 -0.55 8.37 8.41 3dxmA1 LEU 321 HA 0.03 0.23 1.03 -0.75 4.35 4.89 3dxmA1 LEU 321 HB2 -0.06 -0.05 0.13 -0.04 1.64 1.62 3dxmA1 LEU 321 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.60 3dxmA1 LEU 321 HG 0.08 0.17 -0.05 -0.04 1.64 1.80 3dxmA1 LEU 321 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.00 3dxmA1 LEU 321 HD23 0.19 0.01 -0.14 -0.04 0.89 0.91 3dxmA1 SER 322 H -0.04 0.55 0.32 -0.55 8.46 8.74 3dxmA1 SER 322 HA -0.05 0.16 0.70 -0.75 4.49 4.55 3dxmA1 SER 322 HB2 0.02 0.10 -0.20 -0.04 3.95 3.83 3dxmA1 SER 322 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.81 3dxmA1 GLY 323 H -0.10 0.51 0.11 -0.55 8.43 8.40 3dxmA1 GLY 323 HA2 -0.08 0.05 0.46 -0.51 4.01 3.93 3dxmA1 GLY 323 HA3 -0.07 0.21 0.90 -0.51 4.01 4.54 3dxmA1 GLY 324 H -0.13 0.13 0.25 -0.55 8.43 8.14 3dxmA1 GLY 324 HA2 -0.26 0.08 0.44 -0.51 4.01 3.75 3dxmA1 GLY 324 HA3 -0.19 0.07 0.38 -0.51 4.01 3.76 3dxmA1 SER 325 H -0.12 0.34 -0.09 -0.55 8.46 8.05 3dxmA1 SER 325 HA -0.21 0.12 0.51 -0.75 4.49 4.16 3dxmA1 SER 325 HB2 0.03 0.18 -0.07 -0.04 3.95 4.05 3dxmA1 SER 325 HB3 0.32 -0.01 0.03 -0.04 3.93 4.22 3dxmA1 THR 326 H -0.32 0.41 -0.53 -0.55 8.28 7.30 3dxmA1 THR 326 HA -1.38 0.16 0.74 -0.75 4.39 3.16 3dxmA1 THR 326 HB -0.42 -0.03 0.10 -0.04 4.32 3.92 3dxmA1 THR 326 HG23 -0.34 0.01 -0.07 -0.04 1.22 0.78 3dxmA1 MET 327 H -0.42 0.29 -0.35 -0.55 8.47 7.44 3dxmA1 MET 327 HA -0.18 0.08 0.53 -0.75 4.52 4.20 3dxmA1 MET 327 HB2 -0.40 0.27 0.15 -0.04 2.15 2.12 3dxmA1 MET 327 HB3 -0.23 -0.01 0.09 -0.04 2.03 1.84 3dxmA1 MET 327 HG2 -0.28 0.00 0.04 -0.04 2.63 2.36 3dxmA1 MET 327 HG3 -0.27 -0.06 0.09 -0.04 2.56 2.28 3dxmA1 MET 327 HE3 -0.17 0.01 0.03 -0.04 2.10 1.92 3dxmA1 PHE 328 H -0.26 0.06 -0.34 -0.55 8.34 7.25 3dxmA1 PHE 328 HA 0.09 0.15 0.36 -0.75 4.62 4.46 3dxmA1 PHE 328 HB2 0.21 -0.06 -0.10 -0.04 3.15 3.16 3dxmA1 PHE 328 HB3 0.21 -0.01 -0.12 -0.04 3.06 3.10 3dxmA1 PHE 328 HD2 0.07 0.13 -0.15 -0.04 7.28 7.29 3dxmA1 PHE 328 HE2 0.14 0.05 -0.05 -0.04 7.38 7.48 3dxmA1 PHE 328 HZ 0.06 -0.06 -0.09 -0.04 7.32 7.19 3dxmA1 ARG 329 H 0.29 0.25 0.22 -0.55 8.46 8.67 3dxmA1 ARG 329 HA 0.14 0.02 0.47 -0.75 4.34 4.21 3dxmA1 ARG 329 HB2 0.15 0.11 0.20 -0.04 1.90 2.31 3dxmA1 ARG 329 HB3 0.24 -0.01 0.18 -0.04 1.80 2.16 3dxmA1 ARG 329 HG2 0.11 -0.01 -0.10 -0.04 1.67 1.62 3dxmA1 ARG 329 HG3 0.08 -0.03 0.08 -0.04 1.67 1.76 3dxmA1 ARG 329 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3dxmA1 ARG 329 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 3dxmA1 ASP 330 H 0.13 0.13 0.24 -0.55 8.40 8.35 3dxmA1 ASP 330 HA 0.10 -0.09 0.36 -0.75 4.63 4.25 3dxmA1 ASP 330 HB2 0.16 0.47 0.13 -0.04 2.71 3.43 3dxmA1 ASP 330 HB3 0.07 -0.10 0.17 -0.04 2.70 2.80 3dxmA1 PHE 331 H 0.31 0.51 -0.14 -0.55 8.34 8.47 3dxmA1 PHE 331 HA 0.20 0.08 0.35 -0.75 4.62 4.50 3dxmA1 PHE 331 HB2 0.20 0.04 -0.06 -0.04 3.15 3.28 3dxmA1 PHE 331 HB3 0.07 0.08 0.06 -0.04 3.06 3.22 3dxmA1 PHE 331 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 3dxmA1 PHE 331 HE2 -0.92 0.00 -0.06 -0.04 7.38 6.35 3dxmA1 PHE 331 HZ -0.64 -0.01 -0.09 -0.04 7.32 6.54 3dxmA1 GLY 332 H 0.23 0.14 -0.05 -0.55 8.43 8.21 3dxmA1 GLY 332 HA2 0.03 0.10 0.35 -0.51 4.01 3.99 3dxmA1 GLY 332 HA3 0.10 0.13 0.20 -0.51 4.01 3.93 3dxmA1 ARG 333 H 0.04 0.02 -0.27 -0.55 8.46 7.70 3dxmA1 ARG 333 HA -0.00 0.10 0.39 -0.75 4.34 4.07 3dxmA1 ARG 333 HB2 0.02 -0.01 0.09 -0.04 1.90 1.97 3dxmA1 ARG 333 HB3 0.01 0.07 0.08 -0.04 1.80 1.92 3dxmA1 ARG 333 HG2 -0.03 0.01 -0.25 -0.04 1.67 1.37 3dxmA1 ARG 333 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 3dxmA1 ARG 333 HD2 0.01 0.03 -0.02 -0.04 3.22 3.21 3dxmA1 ARG 333 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3dxmA1 ARG 334 H -0.09 0.49 -0.30 -0.55 8.46 8.02 3dxmA1 ARG 334 HA -0.20 0.02 0.40 -0.75 4.34 3.80 3dxmA1 ARG 334 HB2 -0.27 0.06 0.01 -0.04 1.90 1.65 3dxmA1 ARG 334 HB3 -0.36 0.14 0.09 -0.04 1.80 1.62 3dxmA1 ARG 334 HG2 -1.52 0.01 -0.06 -0.04 1.67 0.06 3dxmA1 ARG 334 HG3 -1.32 -0.07 -0.22 -0.04 1.67 0.01 3dxmA1 ARG 334 HD2 -0.36 -0.10 0.11 -0.04 3.22 2.83 3dxmA1 ARG 334 HD3 -0.35 0.08 -0.00 -0.04 3.22 2.91 3dxmA1 LEU 335 H -0.17 0.41 -0.29 -0.55 8.37 7.78 3dxmA1 LEU 335 HA 0.00 -0.04 0.40 -0.75 4.35 3.96 3dxmA1 LEU 335 HB2 -0.31 0.17 0.11 -0.04 1.64 1.57 3dxmA1 LEU 335 HB3 -0.07 0.08 0.08 -0.04 1.64 1.68 3dxmA1 LEU 335 HG -0.11 -0.07 -0.09 -0.04 1.64 1.33 3dxmA1 LEU 335 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 3dxmA1 LEU 335 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3dxmA1 GLN 336 H -0.04 0.73 -0.05 -0.55 8.47 8.56 3dxmA1 GLN 336 HA 0.01 0.01 0.30 -0.75 4.36 3.92 3dxmA1 GLN 336 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 3dxmA1 GLN 336 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 3dxmA1 GLN 336 HG2 -0.00 0.00 -0.12 -0.04 2.40 2.24 3dxmA1 GLN 336 HG3 0.02 -0.01 -0.10 -0.04 2.39 2.25 3dxmA1 GLN 336 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 3dxmA1 GLN 336 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 3dxmA1 ARG 337 H -0.06 0.59 -0.16 -0.55 8.46 8.28 3dxmA1 ARG 337 HA -0.04 0.04 0.41 -0.75 4.34 4.00 3dxmA1 ARG 337 HB2 -0.06 0.08 0.13 -0.04 1.90 2.01 3dxmA1 ARG 337 HB3 -0.10 0.02 0.19 -0.04 1.80 1.86 3dxmA1 ARG 337 HG2 -0.05 -0.04 -0.17 -0.04 1.67 1.37 3dxmA1 ARG 337 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 3dxmA1 ARG 337 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 3dxmA1 ARG 337 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.11 3dxmA1 ASP 338 H -0.10 0.61 0.01 -0.55 8.40 8.36 3dxmA1 ASP 338 HA -0.05 -0.01 0.41 -0.75 4.63 4.22 3dxmA1 ASP 338 HB2 -0.06 0.12 0.21 -0.04 2.71 2.94 3dxmA1 ASP 338 HB3 -0.03 -0.11 0.04 -0.04 2.70 2.57 3dxmA1 LEU 339 H -0.01 0.74 -0.20 -0.55 8.37 8.35 3dxmA1 LEU 339 HA 0.02 -0.03 0.45 -0.75 4.35 4.04 3dxmA1 LEU 339 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 3dxmA1 LEU 339 HB3 0.03 0.11 0.08 -0.04 1.64 1.82 3dxmA1 LEU 339 HG 0.07 -0.01 -0.18 -0.04 1.64 1.49 3dxmA1 LEU 339 HD13 0.14 -0.00 0.06 -0.04 0.93 1.08 3dxmA1 LEU 339 HD23 0.18 -0.00 -0.09 -0.04 0.89 0.94 3dxmA1 LYS 340 H -0.02 0.63 -0.12 -0.55 8.42 8.35 3dxmA1 LYS 340 HA -0.06 0.00 0.47 -0.75 4.32 3.98 3dxmA1 LYS 340 HB2 -0.03 0.19 0.29 -0.04 1.87 2.29 3dxmA1 LYS 340 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 3dxmA1 LYS 340 HG2 -0.04 -0.04 0.12 -0.04 1.46 1.46 3dxmA1 LYS 340 HG3 -0.02 0.06 0.11 -0.04 1.46 1.57 3dxmA1 LYS 340 HD2 -0.01 0.07 0.07 -0.04 1.69 1.78 3dxmA1 LYS 340 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 3dxmA1 LYS 340 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 3dxmA1 LYS 340 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 3dxmA1 ARG 341 H -0.03 0.48 -0.22 -0.55 8.46 8.14 3dxmA1 ARG 341 HA -0.03 0.03 0.47 -0.75 4.34 4.06 3dxmA1 ARG 341 HB2 -0.03 0.16 0.18 -0.04 1.90 2.17 3dxmA1 ARG 341 HB3 -0.02 -0.06 0.00 -0.04 1.80 1.69 3dxmA1 ARG 341 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.58 3dxmA1 ARG 341 HG3 -0.03 0.16 -0.00 -0.04 1.67 1.76 3dxmA1 ARG 341 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.09 3dxmA1 ARG 341 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13 3dxmA1 THR 342 H -0.02 0.47 -0.07 -0.55 8.28 8.11 3dxmA1 THR 342 HA -0.01 0.03 0.47 -0.75 4.39 4.14 3dxmA1 THR 342 HB 0.01 0.11 0.13 -0.04 4.32 4.52 3dxmA1 THR 342 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 3dxmA1 VAL 343 H -0.04 0.55 -0.10 -0.55 8.24 8.09 3dxmA1 VAL 343 HA -0.06 0.04 0.51 -0.75 4.13 3.87 3dxmA1 VAL 343 HB -0.15 0.16 0.13 -0.04 2.12 2.22 3dxmA1 VAL 343 HG13 -0.17 0.02 -0.06 -0.04 0.97 0.72 3dxmA1 VAL 343 HG23 -0.35 -0.02 0.01 -0.04 0.95 0.55 3dxmA1 ASP 344 H -0.05 0.64 -0.07 -0.55 8.40 8.37 3dxmA1 ASP 344 HA -0.05 0.03 0.48 -0.75 4.63 4.34 3dxmA1 ASP 344 HB2 -0.03 0.12 0.21 -0.04 2.71 2.96 3dxmA1 ASP 344 HB3 -0.03 -0.06 -0.00 -0.04 2.70 2.57 3dxmA1 ALA 345 H -0.03 0.45 -0.30 -0.55 8.40 7.98 3dxmA1 ALA 345 HA -0.01 0.01 0.44 -0.75 4.34 4.02 3dxmA1 ALA 345 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 3dxmA1 ARG 346 H -0.02 0.38 -0.29 -0.55 8.46 7.97 3dxmA1 ARG 346 HA -0.01 0.01 0.49 -0.75 4.34 4.08 3dxmA1 ARG 346 HB2 -0.00 0.04 0.15 -0.04 1.90 2.04 3dxmA1 ARG 346 HB3 -0.02 0.15 0.20 -0.04 1.80 2.09 3dxmA1 ARG 346 HG2 -0.00 0.01 -0.21 -0.04 1.67 1.43 3dxmA1 ARG 346 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 3dxmA1 ARG 346 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3dxmA1 ARG 346 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 3dxmA1 LEU 347 H -0.03 0.50 -0.10 -0.55 8.37 8.20 3dxmA1 LEU 347 HA -0.01 -0.00 0.47 -0.75 4.35 4.05 3dxmA1 LEU 347 HB2 -0.03 0.10 0.16 -0.04 1.64 1.82 3dxmA1 LEU 347 HB3 -0.02 0.02 0.08 -0.04 1.64 1.69 3dxmA1 LEU 347 HG -0.02 -0.04 0.05 -0.04 1.64 1.60 3dxmA1 LEU 347 HD13 -0.04 0.02 0.00 -0.04 0.93 0.88 3dxmA1 LEU 347 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 3dxmA1 LYS 348 H -0.01 0.23 -0.77 -0.55 8.42 7.31 3dxmA1 LYS 348 HA -0.01 0.05 0.53 -0.75 4.32 4.13 3dxmA1 LYS 348 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 3dxmA1 LYS 348 HB3 -0.01 0.18 0.21 -0.04 1.79 2.13 3dxmA1 LYS 348 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 3dxmA1 LYS 348 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3dxmA1 LYS 348 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 3dxmA1 LYS 348 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3dxmA1 LYS 348 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3dxmA1 LYS 348 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3dxmA1 LEU 349 H -0.01 0.42 0.02 -0.55 8.37 8.26 3dxmA1 LEU 349 HA -0.00 -0.02 0.36 -0.75 4.35 3.93 3dxmA1 LEU 349 HB2 -0.00 0.16 0.25 -0.04 1.64 2.00 3dxmA1 LEU 349 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.57 3dxmA1 LEU 349 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 3dxmA1 LEU 349 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 3dxmA1 LEU 349 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 3dxmA1 SER 350 H -0.00 0.33 -0.28 -0.55 8.46 7.96 3dxmA1 SER 350 HA -0.00 -0.02 0.35 -0.75 4.49 4.06 3dxmA1 SER 350 HB2 -0.00 0.12 0.15 -0.04 3.95 4.18 3dxmA1 SER 350 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 3dxmA1 GLU 351 H -0.00 0.39 -0.03 -0.55 8.60 8.40 3dxmA1 GLU 351 HA -0.00 0.05 0.49 -0.75 4.29 4.07 3dxmA1 GLU 351 HB2 -0.00 0.07 0.20 -0.04 2.09 2.32 3dxmA1 GLU 351 HB3 -0.00 0.05 0.19 -0.04 1.99 2.18 3dxmA1 GLU 351 HG2 -0.00 -0.01 -0.31 -0.04 2.34 1.97 3dxmA1 GLU 351 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.27 3dxmA1 GLU 352 H -0.00 0.45 -0.18 -0.55 8.60 8.32 3dxmA1 GLU 352 HA -0.00 -0.04 0.33 -0.75 4.29 3.82 3dxmA1 GLU 352 HB2 -0.00 0.13 0.13 -0.04 2.09 2.30 3dxmA1 GLU 352 HB3 -0.00 -0.08 -0.01 -0.04 1.99 1.86 3dxmA1 GLU 352 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 3dxmA1 GLU 352 HG3 -0.00 0.13 0.05 -0.04 2.34 2.47 3dxmA1 LEU 353 H -0.00 0.64 -0.07 -0.55 8.37 8.39 3dxmA1 LEU 353 HA -0.00 -0.07 0.43 -0.75 4.35 3.95 3dxmA1 LEU 353 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 3dxmA1 LEU 353 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 3dxmA1 LEU 353 HG 0.00 -0.06 -0.00 -0.04 1.64 1.54 3dxmA1 LEU 353 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3dxmA1 LEU 353 HD23 0.00 -0.02 0.03 -0.04 0.89 0.87 3dxmA1 SER 354 H -0.00 0.63 -0.03 -0.55 8.46 8.52 3dxmA1 SER 354 HA 0.00 -0.01 0.34 -0.75 4.49 4.06 3dxmA1 SER 354 HB2 0.00 0.13 0.13 -0.04 3.95 4.17 3dxmA1 SER 354 HB3 0.00 -0.07 0.04 -0.04 3.93 3.86 3dxmA1 LYS 359 HA -0.00 -0.01 0.14 -0.75 4.32 3.70 3dxmA1 LYS 359 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 3dxmA1 LYS 359 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.81 3dxmA1 LYS 359 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.41 3dxmA1 LYS 359 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.41 3dxmA1 LYS 359 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 3dxmA1 LYS 359 HD3 0.00 -0.01 0.11 -0.04 1.68 1.74 3dxmA1 LYS 359 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 3dxmA1 LYS 359 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 3dxmA1 PRO 360 HA 0.00 -0.01 0.56 -0.51 4.44 4.48 3dxmA1 PRO 360 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 3dxmA1 PRO 360 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 3dxmA1 PRO 360 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.06 3dxmA1 PRO 360 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 3dxmA1 PRO 360 HD2 -0.01 0.05 0.21 -0.04 3.68 3.90 3dxmA1 PRO 360 HD3 -0.00 0.30 0.20 -0.04 3.65 4.11 3dxmA1 LYS 361 H 0.00 0.03 0.15 -0.55 8.42 8.05 3dxmA1 LYS 361 HA -0.00 0.07 0.32 -0.75 4.32 3.94 3dxmA1 LYS 361 HB2 0.00 -0.04 0.14 -0.04 1.87 1.94 3dxmA1 LYS 361 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 3dxmA1 LYS 361 HG2 -0.00 0.12 0.06 -0.04 1.46 1.60 3dxmA1 LYS 361 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 3dxmA1 LYS 361 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 3dxmA1 LYS 361 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 3dxmA1 LYS 361 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 3dxmA1 LYS 361 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 3dxmA1 PRO 362 HA -0.03 0.04 0.42 -0.51 4.44 4.36 3dxmA1 PRO 362 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.18 3dxmA1 PRO 362 HB3 -0.02 0.02 0.05 -0.04 2.02 2.02 3dxmA1 PRO 362 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 3dxmA1 PRO 362 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 3dxmA1 PRO 362 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 3dxmA1 PRO 362 HD3 -0.01 0.14 0.18 -0.04 3.65 3.93 3dxmA1 ILE 363 H -0.07 0.11 0.13 -0.55 8.25 7.87 3dxmA1 ILE 363 HA -0.04 0.11 0.68 -0.75 4.18 4.18 3dxmA1 ILE 363 HB -0.26 0.01 -0.11 -0.04 1.89 1.49 3dxmA1 ILE 363 HG12 -0.13 -0.06 0.16 -0.04 1.49 1.41 3dxmA1 ILE 363 HG13 -0.31 -0.03 -0.05 -0.04 1.21 0.78 3dxmA1 ILE 363 HG23 -0.06 0.03 -0.03 -0.04 0.93 0.82 3dxmA1 ILE 363 HD13 -0.16 0.03 -0.04 -0.04 0.88 0.67 3dxmA1 ASP 364 H -0.00 0.16 0.10 -0.55 8.40 8.11 3dxmA1 ASP 364 HA -0.01 0.06 0.52 -0.75 4.63 4.44 3dxmA1 ASP 364 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 3dxmA1 ASP 364 HB3 0.03 -0.01 0.12 -0.04 2.70 2.79 3dxmA1 VAL 365 H -0.01 0.18 0.16 -0.55 8.24 8.02 3dxmA1 VAL 365 HA 0.09 0.30 0.75 -0.75 4.13 4.52 3dxmA1 VAL 365 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 3dxmA1 VAL 365 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 3dxmA1 VAL 365 HG23 -0.13 0.02 -0.20 -0.04 0.95 0.60 3dxmA1 GLN 366 H 0.09 0.85 0.28 -0.55 8.47 9.14 3dxmA1 GLN 366 HA 0.04 0.06 0.93 -0.75 4.36 4.63 3dxmA1 GLN 366 HB2 0.05 -0.03 -0.10 -0.04 2.15 2.03 3dxmA1 GLN 366 HB3 0.06 0.16 0.03 -0.04 2.02 2.22 3dxmA1 GLN 366 HG2 0.04 -0.06 -0.04 -0.04 2.40 2.31 3dxmA1 GLN 366 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 3dxmA1 GLN 366 HE21 0.04 0.12 0.03 -0.04 6.97 7.13 3dxmA1 GLN 366 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 3dxmA1 VAL 367 H 0.04 0.15 0.10 -0.55 8.24 7.99 3dxmA1 VAL 367 HA 0.06 0.26 0.93 -0.75 4.13 4.63 3dxmA1 VAL 367 HB 0.04 -0.04 0.13 -0.04 2.12 2.20 3dxmA1 VAL 367 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 3dxmA1 VAL 367 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 3dxmA1 ILE 368 H 0.08 0.95 0.32 -0.55 8.25 9.05 3dxmA1 ILE 368 HA 0.08 0.07 0.72 -0.75 4.18 4.31 3dxmA1 ILE 368 HB 0.11 -0.04 0.11 -0.04 1.89 2.02 3dxmA1 ILE 368 HG12 0.08 0.11 -0.08 -0.04 1.49 1.56 3dxmA1 ILE 368 HG13 0.09 0.01 -0.09 -0.04 1.21 1.17 3dxmA1 ILE 368 HG23 0.14 -0.02 -0.14 -0.04 0.93 0.86 3dxmA1 ILE 368 HD13 0.07 0.01 -0.18 -0.04 0.88 0.74 3dxmA1 THR 369 H 0.09 0.27 0.27 -0.55 8.28 8.36 3dxmA1 THR 369 HA -0.01 0.14 0.92 -0.75 4.39 4.69 3dxmA1 THR 369 HB 0.00 0.03 0.09 -0.04 4.32 4.41 3dxmA1 THR 369 HG23 0.07 0.02 -0.14 -0.04 1.22 1.13 3dxmA1 HIS 370 H -0.36 0.23 0.19 -0.55 8.41 7.92 3dxmA1 HIS 370 HA 0.04 0.20 0.71 -0.75 4.63 4.82 3dxmA1 HIS 370 HB2 -0.11 -0.04 0.10 -0.04 3.26 3.17 3dxmA1 HIS 370 HB3 -0.00 0.11 -0.09 -0.04 3.20 3.17 3dxmA1 HIS 370 HD2 -0.01 0.02 -0.25 -0.04 6.97 6.68 3dxmA1 HIS 370 HE1 -0.08 0.06 -0.40 -0.04 7.75 7.29 3dxmA1 HIS 371 H 0.16 0.23 0.13 -0.55 8.41 8.38 3dxmA1 HIS 371 HA -0.07 0.16 0.58 -0.75 4.63 4.54 3dxmA1 HIS 371 HB2 -0.05 0.04 0.11 -0.04 3.26 3.32 3dxmA1 HIS 371 HB3 -0.02 0.03 0.10 -0.04 3.20 3.27 3dxmA1 HIS 371 HD2 0.03 -0.05 0.09 -0.04 6.97 6.99 3dxmA1 HIS 371 HE1 -0.12 0.06 -0.03 -0.04 7.75 7.61 3dxmA1 MET 372 H -0.08 0.11 -0.23 -0.55 8.47 7.73 3dxmA1 MET 372 HA -0.16 0.24 0.77 -0.75 4.52 4.62 3dxmA1 MET 372 HB2 -0.23 0.05 -0.01 -0.04 2.15 1.92 3dxmA1 MET 372 HB3 -0.34 0.02 0.07 -0.04 2.03 1.75 3dxmA1 MET 372 HG2 -1.16 -0.07 -0.06 -0.04 2.63 1.30 3dxmA1 MET 372 HG3 -2.01 0.11 -0.01 -0.04 2.56 0.60 3dxmA1 MET 372 HE3 -0.16 -0.01 -0.02 -0.04 2.10 1.87 3dxmA1 GLN 373 H -0.35 0.29 -0.46 -0.55 8.47 7.41 3dxmA1 GLN 373 HA -0.22 0.12 0.29 -0.75 4.36 3.80 3dxmA1 GLN 373 HB2 -0.30 0.08 0.03 -0.04 2.15 1.92 3dxmA1 GLN 373 HB3 -0.25 0.00 -0.23 -0.04 2.02 1.50 3dxmA1 GLN 373 HG2 -0.40 0.17 -0.05 -0.04 2.40 2.08 3dxmA1 GLN 373 HG3 -1.01 -0.10 0.04 -0.04 2.39 1.28 3dxmA1 GLN 373 HE21 -0.12 0.21 -0.04 -0.04 6.97 6.98 3dxmA1 GLN 373 HE22 -0.20 -0.07 -0.24 -0.04 7.69 7.14 3dxmA1 ARG 374 H -0.25 0.24 -0.19 -0.55 8.46 7.70 3dxmA1 ARG 374 HA -0.35 -0.05 0.12 -0.75 4.34 3.31 3dxmA1 ARG 374 HB2 -0.37 0.08 0.05 -0.04 1.90 1.63 3dxmA1 ARG 374 HB3 -0.61 0.06 -0.01 -0.04 1.80 1.19 3dxmA1 ARG 374 HG2 -1.76 -0.01 -0.14 -0.04 1.67 -0.27 3dxmA1 ARG 374 HG3 -0.53 -0.13 0.04 -0.04 1.67 1.02 3dxmA1 ARG 374 HD2 -0.36 0.06 -0.02 -0.04 3.22 2.86 3dxmA1 ARG 374 HD3 -0.32 -0.00 -0.01 -0.04 3.22 2.85 3dxmA1 TYR 375 H -0.11 0.28 -0.47 -0.55 8.29 7.43 3dxmA1 TYR 375 HA 0.06 0.09 0.81 -0.75 4.56 4.77 3dxmA1 TYR 375 HB2 0.08 0.12 0.09 -0.04 3.06 3.31 3dxmA1 TYR 375 HB3 0.13 -0.08 0.13 -0.04 2.98 3.13 3dxmA1 TYR 375 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.06 3dxmA1 TYR 375 HE2 -0.15 0.01 -0.06 -0.04 6.85 6.61 3dxmA1 ALA 376 H 0.06 0.37 -0.16 -0.55 8.40 8.12 3dxmA1 ALA 376 HA 0.22 0.18 0.41 -0.75 4.34 4.40 3dxmA1 ALA 376 HB3 0.11 -0.01 0.11 -0.04 1.41 1.58 3dxmA1 VAL 377 H 0.13 0.06 -0.22 -0.55 8.24 7.66 3dxmA1 VAL 377 HA 0.02 0.08 0.19 -0.75 4.13 3.67 3dxmA1 VAL 377 HB 0.14 -0.04 -0.01 -0.04 2.12 2.17 3dxmA1 VAL 377 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 3dxmA1 VAL 377 HG23 0.05 0.03 -0.06 -0.04 0.95 0.92 3dxmA1 TRP 378 H 0.35 0.06 -0.25 -0.55 7.97 7.58 3dxmA1 TRP 378 HA 0.01 0.07 0.26 -0.75 4.62 4.20 3dxmA1 TRP 378 HB2 0.03 -0.08 0.03 -0.04 3.23 3.17 3dxmA1 TRP 378 HB3 0.08 0.11 -0.02 -0.04 3.23 3.36 3dxmA1 TRP 378 HD1 -0.02 0.03 -0.11 -0.04 7.22 7.08 3dxmA1 TRP 378 HE1 -0.06 0.37 -0.10 -0.04 10.20 10.37 3dxmA1 TRP 378 HE3 0.11 0.07 -0.58 -0.04 7.59 7.14 3dxmA1 TRP 378 HZ2 -0.05 -0.13 -0.41 -0.04 7.44 6.81 3dxmA1 TRP 378 HZ3 0.09 0.16 -0.77 -0.04 7.13 6.57 3dxmA1 TRP 378 HH2 0.01 0.13 -0.26 -0.04 7.19 7.03 3dxmA1 PHE 379 H 0.46 0.51 -0.23 -0.55 8.34 8.52 3dxmA1 PHE 379 HA 0.12 0.13 0.33 -0.75 4.62 4.44 3dxmA1 PHE 379 HB2 0.23 0.06 0.09 -0.04 3.15 3.49 3dxmA1 PHE 379 HB3 0.08 0.02 0.12 -0.04 3.06 3.24 3dxmA1 PHE 379 HD2 0.05 0.10 0.02 -0.04 7.28 7.41 3dxmA1 PHE 379 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.37 3dxmA1 PHE 379 HZ 0.04 0.01 -0.03 -0.04 7.32 7.29 3dxmA1 GLY 380 H -0.02 0.56 -0.22 -0.55 8.43 8.21 3dxmA1 GLY 380 HA2 -0.46 0.04 0.33 -0.51 4.01 3.42 3dxmA1 GLY 380 HA3 -0.27 0.14 0.26 -0.51 4.01 3.64 3dxmA1 GLY 381 H -0.30 0.45 -0.33 -0.55 8.43 7.71 3dxmA1 GLY 381 HA2 -0.30 -0.00 0.33 -0.51 4.01 3.53 3dxmA1 GLY 381 HA3 -0.38 0.04 0.18 -0.51 4.01 3.34 3dxmA1 SER 382 H -0.79 0.57 -0.24 -0.55 8.46 7.45 3dxmA1 SER 382 HA -0.65 -0.01 0.33 -0.75 4.49 3.40 3dxmA1 SER 382 HB2 -2.01 -0.01 -0.09 -0.04 3.95 1.81 3dxmA1 SER 382 HB3 -0.60 0.13 0.05 -0.04 3.93 3.48 3dxmA1 MET 383 H -0.59 0.57 -0.21 -0.55 8.47 7.70 3dxmA1 MET 383 HA -0.26 0.05 0.42 -0.75 4.52 3.99 3dxmA1 MET 383 HB2 -0.49 0.06 0.09 -0.04 2.15 1.76 3dxmA1 MET 383 HB3 -0.24 -0.04 -0.03 -0.04 2.03 1.67 3dxmA1 MET 383 HG2 -1.42 0.24 0.03 -0.04 2.63 1.44 3dxmA1 MET 383 HG3 -0.86 -0.05 -0.05 -0.04 2.56 1.56 3dxmA1 MET 383 HE3 -0.10 -0.03 -0.29 -0.04 2.10 1.65 3dxmA1 LEU 384 H -0.34 0.52 -0.18 -0.55 8.37 7.83 3dxmA1 LEU 384 HA -0.06 0.03 0.44 -0.75 4.35 4.01 3dxmA1 LEU 384 HB2 -0.26 0.08 0.07 -0.04 1.64 1.49 3dxmA1 LEU 384 HB3 -0.18 -0.07 -0.05 -0.04 1.64 1.30 3dxmA1 LEU 384 HG -0.35 0.16 0.05 -0.04 1.64 1.46 3dxmA1 LEU 384 HD13 -0.50 -0.03 -0.08 -0.04 0.93 0.27 3dxmA1 LEU 384 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.54 3dxmA1 ALA 385 H -0.42 0.55 -0.23 -0.55 8.40 7.76 3dxmA1 ALA 385 HA -1.37 0.04 0.44 -0.75 4.34 2.70 3dxmA1 ALA 385 HB3 -0.85 -0.01 0.00 -0.04 1.41 0.51 3dxmA1 SER 386 H -0.18 0.24 -0.78 -0.55 8.46 7.19 3dxmA1 SER 386 HA -0.01 0.11 0.58 -0.75 4.49 4.42 3dxmA1 SER 386 HB2 -0.07 0.20 0.07 -0.04 3.95 4.12 3dxmA1 SER 386 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 3dxmA1 THR 387 H 0.04 0.26 -0.29 -0.55 8.28 7.74 3dxmA1 THR 387 HA 0.07 0.24 0.76 -0.75 4.39 4.71 3dxmA1 THR 387 HB 0.10 -0.07 0.11 -0.04 4.32 4.42 3dxmA1 THR 387 HG23 0.06 0.05 0.02 -0.04 1.22 1.31 3dxmA1 PRO 388 HA 0.10 0.15 0.40 -0.51 4.44 4.59 3dxmA1 PRO 388 HB2 0.02 -0.04 0.07 -0.04 2.28 2.29 3dxmA1 PRO 388 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 3dxmA1 PRO 388 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 3dxmA1 PRO 388 HG3 -0.00 0.13 0.08 -0.04 2.03 2.20 3dxmA1 PRO 388 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 3dxmA1 PRO 388 HD3 0.05 0.25 0.25 -0.04 3.65 4.16 3dxmA1 GLU 389 H 0.06 0.14 -0.13 -0.55 8.60 8.12 3dxmA1 GLU 389 HA -0.07 0.05 0.33 -0.75 4.29 3.85 3dxmA1 GLU 389 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 3dxmA1 GLU 389 HB3 0.13 0.04 -0.01 -0.04 1.99 2.11 3dxmA1 GLU 389 HG2 -0.25 0.04 -0.22 -0.04 2.34 1.87 3dxmA1 GLU 389 HG3 -0.11 0.02 0.02 -0.04 2.34 2.23 3dxmA1 PHE 390 H 0.04 0.26 -0.46 -0.55 8.34 7.63 3dxmA1 PHE 390 HA -1.16 -0.02 0.27 -0.75 4.62 2.95 3dxmA1 PHE 390 HB2 -0.12 0.23 0.08 -0.04 3.15 3.30 3dxmA1 PHE 390 HB3 -0.24 0.30 0.04 -0.04 3.06 3.13 3dxmA1 PHE 390 HD2 -0.78 0.04 -0.15 -0.04 7.28 6.35 3dxmA1 PHE 390 HE2 -0.24 -0.04 -0.15 -0.04 7.38 6.91 3dxmA1 PHE 390 HZ -0.01 0.01 -0.42 -0.04 7.32 6.86 3dxmA1 TYR 391 H 0.07 0.39 -0.27 -0.55 8.29 7.93 3dxmA1 TYR 391 HA -0.48 0.02 0.42 -0.75 4.56 3.77 3dxmA1 TYR 391 HB2 -0.17 0.14 0.10 -0.04 3.06 3.08 3dxmA1 TYR 391 HB3 -0.28 -0.05 0.02 -0.04 2.98 2.62 3dxmA1 TYR 391 HD2 -0.58 0.02 -0.00 -0.04 7.15 6.55 3dxmA1 TYR 391 HE2 -0.23 0.03 -0.08 -0.04 6.85 6.52 3dxmA1 GLN 392 H -0.16 0.26 -0.32 -0.55 8.47 7.71 3dxmA1 GLN 392 HA -0.06 0.03 0.47 -0.75 4.36 4.05 3dxmA1 GLN 392 HB2 -0.15 0.14 0.18 -0.04 2.15 2.28 3dxmA1 GLN 392 HB3 -0.07 -0.06 0.00 -0.04 2.02 1.86 3dxmA1 GLN 392 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 3dxmA1 GLN 392 HG3 -0.04 0.10 -0.06 -0.04 2.39 2.35 3dxmA1 GLN 392 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 3dxmA1 GLN 392 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 3dxmA1 VAL 393 H -0.41 0.40 -0.08 -0.55 8.24 7.59 3dxmA1 VAL 393 HA -0.16 0.08 0.53 -0.75 4.13 3.83 3dxmA1 VAL 393 HB -0.14 -0.00 0.02 -0.04 2.12 1.96 3dxmA1 VAL 393 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.61 3dxmA1 VAL 393 HG23 -1.01 0.02 -0.10 -0.04 0.95 -0.18 3dxmA1 CYS 394 H -0.42 0.23 -0.32 -0.55 8.50 7.45 3dxmA1 CYS 394 HA -0.19 0.03 0.39 -0.75 4.58 4.06 3dxmA1 CYS 394 HB2 -0.15 0.08 -0.02 -0.04 2.97 2.83 3dxmA1 CYS 394 HB3 -0.04 -0.10 -0.17 -0.04 2.97 2.62 3dxmA1 HIS 395 H -0.01 0.55 0.34 -0.55 8.41 8.74 3dxmA1 HIS 395 HA 0.06 0.10 0.77 -0.75 4.63 4.80 3dxmA1 HIS 395 HB2 0.21 -0.05 0.16 -0.04 3.26 3.53 3dxmA1 HIS 395 HB3 0.09 -0.07 -0.00 -0.04 3.20 3.18 3dxmA1 HIS 395 HD2 0.10 -0.07 0.07 -0.04 6.97 7.02 3dxmA1 HIS 395 HE1 0.04 0.03 0.23 -0.04 7.75 8.00 3dxmA1 THR 396 H 0.11 0.11 0.18 -0.55 8.28 8.13 3dxmA1 THR 396 HA 0.05 0.36 0.80 -0.75 4.39 4.86 3dxmA1 THR 396 HB 0.07 0.00 0.22 -0.04 4.32 4.57 3dxmA1 THR 396 HG23 0.13 0.07 0.03 -0.04 1.22 1.40 3dxmA1 LYS 397 H 0.10 0.67 0.31 -0.55 8.42 8.94 3dxmA1 LYS 397 HA -0.39 0.06 0.39 -0.75 4.32 3.63 3dxmA1 LYS 397 HB2 0.25 0.35 0.19 -0.04 1.87 2.62 3dxmA1 LYS 397 HB3 0.09 -0.07 0.14 -0.04 1.79 1.91 3dxmA1 LYS 397 HG2 0.06 -0.10 -0.12 -0.04 1.46 1.27 3dxmA1 LYS 397 HG3 0.08 -0.07 0.03 -0.04 1.46 1.45 3dxmA1 LYS 397 HD2 0.22 0.16 -0.17 -0.04 1.69 1.86 3dxmA1 LYS 397 HD3 0.12 0.01 -0.10 -0.04 1.68 1.67 3dxmA1 LYS 397 HE2 0.08 -0.10 -0.04 -0.04 2.99 2.89 3dxmA1 LYS 397 HE3 0.11 0.00 -0.02 -0.04 2.99 3.04 3dxmA1 LYS 398 H 0.03 0.14 -0.12 -0.55 8.42 7.91 3dxmA1 LYS 398 HA 0.00 0.11 0.38 -0.75 4.32 4.06 3dxmA1 LYS 398 HB2 0.03 0.05 0.10 -0.04 1.87 2.02 3dxmA1 LYS 398 HB3 0.03 -0.01 0.06 -0.04 1.79 1.82 3dxmA1 LYS 398 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.25 3dxmA1 LYS 398 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 3dxmA1 LYS 398 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3dxmA1 LYS 398 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3dxmA1 LYS 398 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3dxmA1 LYS 398 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 3dxmA1 ASP 399 H -0.00 0.14 -0.24 -0.55 8.40 7.75 3dxmA1 ASP 399 HA -0.03 0.06 0.52 -0.75 4.63 4.42 3dxmA1 ASP 399 HB2 0.03 0.05 0.12 -0.04 2.71 2.88 3dxmA1 ASP 399 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 3dxmA1 TYR 400 H -0.11 0.52 -0.23 -0.55 8.29 7.91 3dxmA1 TYR 400 HA -0.26 0.04 0.29 -0.75 4.56 3.88 3dxmA1 TYR 400 HB2 -1.14 0.05 -0.05 -0.04 3.06 1.88 3dxmA1 TYR 400 HB3 -0.79 0.15 0.08 -0.04 2.98 2.37 3dxmA1 TYR 400 HD2 -0.27 0.05 -0.22 -0.04 7.15 6.67 3dxmA1 TYR 400 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.67 3dxmA1 GLU 401 H -0.07 0.47 -0.33 -0.55 8.60 8.13 3dxmA1 GLU 401 HA -0.14 0.05 0.47 -0.75 4.29 3.92 3dxmA1 GLU 401 HB2 -0.02 0.14 0.17 -0.04 2.09 2.34 3dxmA1 GLU 401 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.83 3dxmA1 GLU 401 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.27 3dxmA1 GLU 401 HG3 0.09 -0.03 -0.05 -0.04 2.34 2.31 3dxmA1 GLU 402 H -0.07 0.43 -0.02 -0.55 8.60 8.39 3dxmA1 GLU 402 HA -0.06 0.10 0.61 -0.75 4.29 4.18 3dxmA1 GLU 402 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.10 3dxmA1 GLU 402 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.93 3dxmA1 GLU 402 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.23 3dxmA1 GLU 402 HG3 -0.03 0.21 0.12 -0.04 2.34 2.60 3dxmA1 ILE 403 H -0.12 0.55 -0.05 -0.55 8.25 8.08 3dxmA1 ILE 403 HA -0.08 0.16 0.95 -0.75 4.18 4.45 3dxmA1 ILE 403 HB -0.09 0.16 0.12 -0.04 1.89 2.03 3dxmA1 ILE 403 HG12 -0.04 -0.01 -0.04 -0.04 1.49 1.36 3dxmA1 ILE 403 HG13 -0.05 -0.09 -0.12 -0.04 1.21 0.92 3dxmA1 ILE 403 HG23 -0.07 -0.04 -0.05 -0.04 0.93 0.73 3dxmA1 ILE 403 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 3dxmA1 GLY 404 H -0.30 0.30 0.00 -0.55 8.43 7.89 3dxmA1 GLY 404 HA2 -0.46 0.17 0.37 -0.51 4.01 3.58 3dxmA1 GLY 404 HA3 -0.23 0.13 0.91 -0.51 4.01 4.31 3dxmA1 PRO 405 HA 0.05 0.09 0.39 -0.51 4.44 4.46 3dxmA1 PRO 405 HB2 0.03 -0.03 0.05 -0.04 2.28 2.30 3dxmA1 PRO 405 HB3 0.20 0.07 0.09 -0.04 2.02 2.34 3dxmA1 PRO 405 HG2 -0.10 -0.00 0.02 -0.04 2.03 1.91 3dxmA1 PRO 405 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 3dxmA1 PRO 405 HD2 -0.24 0.14 0.23 -0.04 3.68 3.77 3dxmA1 PRO 405 HD3 -0.46 0.19 0.17 -0.04 3.65 3.50 3dxmA1 SER 406 H -0.13 0.16 -0.56 -0.55 8.46 7.39 3dxmA1 SER 406 HA -0.07 0.04 0.36 -0.75 4.49 4.06 3dxmA1 SER 406 HB2 -0.06 -0.01 0.03 -0.04 3.95 3.86 3dxmA1 SER 406 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.84 3dxmA1 ILE 407 H -0.12 0.48 -0.27 -0.55 8.25 7.78 3dxmA1 ILE 407 HA -0.09 0.04 0.36 -0.75 4.18 3.74 3dxmA1 ILE 407 HB -0.15 0.02 0.06 -0.04 1.89 1.79 3dxmA1 ILE 407 HG12 -0.12 0.33 0.01 -0.04 1.49 1.67 3dxmA1 ILE 407 HG13 -0.22 0.02 -0.33 -0.04 1.21 0.64 3dxmA1 ILE 407 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.80 3dxmA1 ILE 407 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.57 3dxmA1 CYS 408 H -0.10 0.36 -0.54 -0.55 8.50 7.66 3dxmA1 CYS 408 HA -0.37 0.20 0.57 -0.75 4.58 4.22 3dxmA1 CYS 408 HB2 0.05 0.15 0.01 -0.04 2.97 3.14 3dxmA1 CYS 408 HB3 0.05 -0.03 0.03 -0.04 2.97 2.97 3dxmA1 ARG 409 H -0.06 0.51 -0.41 -0.55 8.46 7.96 3dxmA1 ARG 409 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 3dxmA1 ARG 409 HB2 -0.01 0.22 0.15 -0.04 1.90 2.22 3dxmA1 ARG 409 HB3 0.01 -0.10 0.03 -0.04 1.80 1.70 3dxmA1 ARG 409 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.52 3dxmA1 ARG 409 HG3 -0.05 0.04 0.08 -0.04 1.67 1.69 3dxmA1 ARG 409 HD2 -0.04 0.05 0.04 -0.04 3.22 3.23 3dxmA1 ARG 409 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.13 3dxmA1 HIS 410 H 0.07 0.30 -0.24 -0.55 8.41 7.99 3dxmA1 HIS 410 HA 0.06 0.10 0.88 -0.75 4.63 4.92 3dxmA1 HIS 410 HB2 0.02 -0.05 -0.09 -0.04 3.26 3.11 3dxmA1 HIS 410 HB3 0.05 0.04 0.07 -0.04 3.20 3.32 3dxmA1 HIS 410 HD2 0.10 0.02 -0.07 -0.04 6.97 6.97 3dxmA1 HIS 410 HE1 0.17 -0.02 -0.08 -0.04 7.75 7.77 3dxmA1 ASN 411 H -0.14 0.15 0.03 -0.55 8.53 8.02 3dxmA1 ASN 411 HA -0.00 0.28 0.88 -0.75 4.76 5.16 3dxmA1 ASN 411 HB2 -0.22 -0.01 0.19 -0.04 2.88 2.80 3dxmA1 ASN 411 HB3 -0.71 0.01 0.03 -0.04 2.79 2.07 3dxmA1 ASN 411 HD21 0.02 0.16 -0.14 -0.04 7.03 7.03 3dxmA1 ASN 411 HD22 -0.03 -0.05 -0.19 -0.04 7.74 7.43 3dxmA1 PRO 412 HA 0.12 -0.08 0.41 -0.51 4.44 4.38 3dxmA1 PRO 412 HB2 0.11 0.04 0.02 -0.04 2.28 2.40 3dxmA1 PRO 412 HB3 0.16 -0.01 0.08 -0.04 2.02 2.21 3dxmA1 PRO 412 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 3dxmA1 PRO 412 HG3 0.08 -0.03 0.03 -0.04 2.03 2.06 3dxmA1 PRO 412 HD2 0.03 0.23 0.18 -0.04 3.68 4.07 3dxmA1 PRO 412 HD3 -0.07 0.28 0.05 -0.04 3.65 3.88 3dxmA1 VAL 413 H 0.17 0.04 0.20 -0.55 8.24 8.10 3dxmA1 VAL 413 HA 0.17 0.10 0.55 -0.75 4.13 4.20 3dxmA1 VAL 413 HB -0.34 0.06 0.17 -0.04 2.12 1.97 3dxmA1 VAL 413 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.83 3dxmA1 VAL 413 HG23 -0.12 -0.03 0.08 -0.04 0.95 0.84 3dxmA1 PHE 414 H -0.13 0.29 0.19 -0.55 8.34 8.13 3dxmA1 PHE 414 HA 0.04 0.05 0.47 -0.75 4.62 4.43 3dxmA1 PHE 414 HB2 0.01 -0.11 0.04 -0.04 3.15 3.05 3dxmA1 PHE 414 HB3 -0.00 0.20 -0.39 -0.04 3.06 2.84 3dxmA1 PHE 414 HD2 -0.04 0.04 -0.20 -0.04 7.28 7.04 3dxmA1 PHE 414 HE2 -0.43 0.05 -0.11 -0.04 7.38 6.84 3dxmA1 PHE 414 HZ -0.08 0.03 -0.21 -0.04 7.32 7.01 3dxmA1 GLY 415 H 0.24 0.15 0.06 -0.55 8.43 8.33 3dxmA1 GLY 415 HA2 0.16 0.04 0.30 -0.51 4.01 4.00 3dxmA1 GLY 415 HA3 0.04 0.24 0.79 -0.51 4.01 4.57 3dxmA1 VAL 416 H 0.08 0.04 -0.28 -0.55 8.24 7.52 3dxmA1 VAL 416 HA -0.25 0.28 0.62 -0.75 4.13 4.03 3dxmA1 VAL 416 HB 0.02 0.00 -0.07 -0.04 2.12 2.03 3dxmA1 VAL 416 HG13 -0.13 0.00 -0.11 -0.04 0.97 0.70 3dxmA1 VAL 416 HG23 0.16 -0.01 -0.34 -0.04 0.95 0.72