============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 8 1.000 26.940 31.674 18.844 -99.200 -91.000 PHE 23 1.000 14.605 41.648 16.722 -99.200 -91.000 PHE 29 1.000 17.983 42.848 19.888 -99.200 -91.000 TYR 30 0.840 12.880 48.515 21.731 -99.200 -91.000 TYR 67 0.840 12.650 51.531 47.797 -99.200 -91.000 PHE 84 1.000 2.032 44.134 28.711 -99.200 -91.000 PHE 101 1.000 8.651 53.802 34.897 -99.200 -91.000 PHE 122 1.000 1.764 39.599 26.198 -99.200 -91.000 TYR 124 0.840 0.487 32.156 19.026 -99.200 -91.000 TRP 129 1.040 0.650 31.999 30.407 -99.200 -91.000 TRP6 129 1.020 -0.703 30.825 31.954 -99.200 -91.000 PHE 150 1.000 12.073 33.339 48.216 -99.200 -91.000 TYR 154 0.840 3.064 36.826 40.613 -99.200 -91.000 PHE 156 1.000 -1.853 42.199 33.543 -99.200 -91.000 PHE 169 1.000 8.076 26.150 39.802 -99.200 -91.000 PHE 171 1.000 16.796 33.083 40.257 -99.200 -91.000 HIS 179 0.900 0.614 29.548 21.697 -99.200 -91.000 TYR 186 0.840 -0.385 20.348 24.364 -99.200 -91.000 TRP 199 1.040 9.771 22.166 37.426 -99.200 -91.000 TRP6 199 1.020 8.783 20.517 38.801 -99.200 -91.000 TYR 201 0.840 2.977 24.360 35.804 -99.200 -91.000 TRP 215 1.040 8.244 19.374 28.119 -99.200 -91.000 TRP6 215 1.020 9.999 20.433 26.943 -99.200 -91.000 HIS 217 0.900 15.192 15.245 33.721 -99.200 -91.000 HIS 222 0.900 25.987 24.079 34.117 -99.200 -91.000 PHE 231 1.000 8.024 25.906 22.772 -99.200 -91.000 TRP 242 1.040 24.189 32.629 33.457 -99.200 -91.000 TRP6 242 1.020 25.727 32.263 35.221 -99.200 -91.000 HIS 246 0.900 27.710 23.163 25.241 -99.200 -91.000 PHE 250 1.000 15.670 20.309 26.724 -99.200 -91.000 PHE 265 1.000 27.850 33.606 24.314 -99.200 -91.000 HIS 272 0.900 12.337 37.771 21.139 -99.200 -91.000 PHE 273 1.000 14.201 31.434 16.720 -99.200 -91.000 PHE 281 1.000 19.620 39.803 16.631 -99.200 -91.000 HIS 285 0.900 23.654 37.462 32.618 -99.200 -91.000 TRP 291 1.040 28.099 37.251 21.813 -99.200 -91.000 TRP6 291 1.020 30.224 36.851 20.857 -99.200 -91.000 PHE 293 1.000 22.439 30.576 17.365 -99.200 -91.000 TRP 295 1.040 17.021 26.736 15.215 -99.200 -91.000 TRP6 295 1.020 18.428 24.937 15.837 -99.200 -91.000 TYR 303 0.840 -0.704 38.808 22.226 -99.200 -91.000 PHE 309 1.000 -9.567 43.429 14.662 -99.200 -91.000 PHE 312 1.000 -8.395 41.918 8.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hliD1 ILE 3 HA -0.03 0.04 0.14 -0.75 4.18 3.58 3hliD1 ILE 3 HB -0.07 -0.09 -0.04 -0.04 1.89 1.66 3hliD1 ILE 3 HG12 -0.06 0.13 -0.01 -0.04 1.49 1.51 3hliD1 ILE 3 HG13 -0.05 -0.08 0.00 -0.04 1.21 1.04 3hliD1 ILE 3 HG23 -0.08 0.02 -0.47 -0.04 0.93 0.36 3hliD1 ILE 3 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.70 3hliD1 PRO 4 HA -0.00 0.02 0.53 -0.51 4.44 4.47 3hliD1 PRO 4 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 3hliD1 PRO 4 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 3hliD1 PRO 4 HG2 0.03 -0.04 0.26 -0.04 2.03 2.24 3hliD1 PRO 4 HG3 0.02 -0.01 0.14 -0.04 2.03 2.13 3hliD1 PRO 4 HD2 -0.01 0.26 0.16 -0.04 3.68 4.05 3hliD1 PRO 4 HD3 -0.01 0.06 0.16 -0.04 3.65 3.82 3hliD1 VAL 5 H 0.01 0.16 0.23 -0.55 8.24 8.08 3hliD1 VAL 5 HA 0.03 0.23 1.09 -0.75 4.13 4.73 3hliD1 VAL 5 HB 0.01 -0.06 0.13 -0.04 2.12 2.17 3hliD1 VAL 5 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 3hliD1 VAL 5 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.83 3hliD1 ILE 6 H 0.05 0.65 0.41 -0.55 8.25 8.81 3hliD1 ILE 6 HA 0.02 0.18 0.98 -0.75 4.18 4.62 3hliD1 ILE 6 HB 0.06 -0.04 0.04 -0.04 1.89 1.91 3hliD1 ILE 6 HG12 0.14 0.12 0.06 -0.04 1.49 1.77 3hliD1 ILE 6 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.14 3hliD1 ILE 6 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 3hliD1 ILE 6 HD13 0.30 -0.01 -0.07 -0.04 0.88 1.05 3hliD1 GLU 7 H 0.01 0.17 0.03 -0.55 8.60 8.27 3hliD1 GLU 7 HA -0.05 0.29 0.90 -0.75 4.29 4.68 3hliD1 GLU 7 HB2 -0.06 -0.03 -0.10 -0.04 2.09 1.86 3hliD1 GLU 7 HB3 -0.03 -0.06 0.19 -0.04 1.99 2.04 3hliD1 GLU 7 HG2 -0.06 0.02 -0.06 -0.04 2.34 2.20 3hliD1 GLU 7 HG3 -0.16 0.24 0.02 -0.04 2.34 2.40 3hliD1 PRO 8 HA 0.04 0.06 0.56 -0.51 4.44 4.60 3hliD1 PRO 8 HB2 0.05 0.02 0.05 -0.04 2.28 2.36 3hliD1 PRO 8 HB3 0.11 0.03 0.07 -0.04 2.02 2.18 3hliD1 PRO 8 HG2 -0.47 0.04 -0.15 -0.04 2.03 1.40 3hliD1 PRO 8 HG3 -0.31 0.02 -0.09 -0.04 2.03 1.61 3hliD1 PRO 8 HD2 -0.01 0.29 0.08 -0.04 3.68 3.99 3hliD1 PRO 8 HD3 0.00 0.04 -0.18 -0.04 3.65 3.47 3hliD1 LEU 9 H 0.04 0.08 0.17 -0.55 8.37 8.12 3hliD1 LEU 9 HA 0.12 0.10 0.59 -0.75 4.35 4.40 3hliD1 LEU 9 HB2 0.05 0.00 0.14 -0.04 1.64 1.79 3hliD1 LEU 9 HB3 0.05 -0.06 0.20 -0.04 1.64 1.78 3hliD1 LEU 9 HG 0.09 0.07 -0.26 -0.04 1.64 1.50 3hliD1 LEU 9 HD13 0.08 0.00 0.03 -0.04 0.93 1.00 3hliD1 LEU 9 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3hliD1 PHE 10 H 0.32 0.18 0.23 -0.55 8.34 8.51 3hliD1 PHE 10 HA 0.19 0.30 0.94 -0.75 4.62 5.30 3hliD1 PHE 10 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.18 3hliD1 PHE 10 HB3 0.32 -0.06 -0.09 -0.04 3.06 3.20 3hliD1 PHE 10 HD2 -0.04 0.09 -0.13 -0.04 7.28 7.15 3hliD1 PHE 10 HE2 -0.28 0.05 -0.14 -0.04 7.38 6.97 3hliD1 PHE 10 HZ -0.80 -0.01 -0.22 -0.04 7.32 6.24 3hliD1 THR 11 H 0.31 0.60 0.36 -0.55 8.28 9.01 3hliD1 THR 11 HA 0.22 0.14 0.95 -0.75 4.39 4.96 3hliD1 THR 11 HB 0.06 -0.03 0.06 -0.04 4.32 4.36 3hliD1 THR 11 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 3hliD1 LYS 12 H -0.02 0.14 0.13 -0.55 8.42 8.10 3hliD1 LYS 12 HA -0.68 0.05 0.59 -0.75 4.32 3.53 3hliD1 LYS 12 HB2 -0.79 -0.02 0.07 -0.04 1.87 1.09 3hliD1 LYS 12 HB3 -0.26 0.01 0.10 -0.04 1.79 1.60 3hliD1 LYS 12 HG2 -0.36 -0.03 -0.11 -0.04 1.46 0.92 3hliD1 LYS 12 HG3 -0.30 0.04 -0.38 -0.04 1.46 0.77 3hliD1 LYS 12 HD2 -0.49 0.07 -0.09 -0.04 1.69 1.14 3hliD1 LYS 12 HD3 -1.05 0.14 0.14 -0.04 1.68 0.87 3hliD1 LYS 12 HE2 -1.20 -0.07 -0.09 -0.04 2.99 1.59 3hliD1 LYS 12 HE3 -2.09 -0.02 -0.05 -0.04 2.99 0.79 3hliD1 VAL 13 H -0.20 0.67 0.45 -0.55 8.24 8.61 3hliD1 VAL 13 HA 0.01 0.21 0.80 -0.75 4.13 4.39 3hliD1 VAL 13 HB 0.14 -0.04 -0.18 -0.04 2.12 2.00 3hliD1 VAL 13 HG13 0.21 -0.00 -0.25 -0.04 0.97 0.89 3hliD1 VAL 13 HG23 0.09 0.01 -0.26 -0.04 0.95 0.76 3hliD1 THR 14 H -0.09 0.33 0.33 -0.55 8.28 8.29 3hliD1 THR 14 HA -0.04 0.17 0.52 -0.75 4.39 4.28 3hliD1 THR 14 HB 0.04 0.07 -0.19 -0.04 4.32 4.21 3hliD1 THR 14 HG23 0.06 -0.04 -0.24 -0.04 1.22 0.96 3hliD1 GLU 15 H -0.04 0.28 0.17 -0.55 8.60 8.47 3hliD1 GLU 15 HA -0.06 0.13 0.98 -0.75 4.29 4.59 3hliD1 GLU 15 HB2 -0.05 -0.02 0.14 -0.04 2.09 2.12 3hliD1 GLU 15 HB3 -0.11 0.00 -0.12 -0.04 1.99 1.72 3hliD1 GLU 15 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.22 3hliD1 GLU 15 HG3 -0.03 0.05 -0.16 -0.04 2.34 2.16 3hliD1 ASP 16 H -0.01 0.23 0.20 -0.55 8.40 8.27 3hliD1 ASP 16 HA 0.00 0.04 0.39 -0.75 4.63 4.30 3hliD1 ASP 16 HB2 -0.01 0.17 0.06 -0.04 2.71 2.88 3hliD1 ASP 16 HB3 -0.00 -0.02 0.20 -0.04 2.70 2.83 3hliD1 ILE 17 H 0.02 0.64 0.02 -0.55 8.25 8.37 3hliD1 ILE 17 HA 0.01 0.22 0.79 -0.75 4.18 4.44 3hliD1 ILE 17 HB 0.04 -0.09 -0.09 -0.04 1.89 1.71 3hliD1 ILE 17 HG12 0.01 -0.05 -0.27 -0.04 1.49 1.14 3hliD1 ILE 17 HG13 0.00 0.18 -0.41 -0.04 1.21 0.93 3hliD1 ILE 17 HG23 0.02 -0.00 -0.28 -0.04 0.93 0.62 3hliD1 ILE 17 HD13 0.01 -0.08 -0.55 -0.04 0.88 0.22 3hliD1 PRO 18 HA 0.00 -0.00 0.40 -0.51 4.44 4.33 3hliD1 PRO 18 HB2 -0.01 -0.07 -0.13 -0.04 2.28 2.04 3hliD1 PRO 18 HB3 -0.01 0.11 -0.15 -0.04 2.02 1.93 3hliD1 PRO 18 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 3hliD1 PRO 18 HG3 0.00 0.04 -0.05 -0.04 2.03 1.98 3hliD1 PRO 18 HD2 -0.00 0.10 0.09 -0.04 3.68 3.82 3hliD1 PRO 18 HD3 0.00 0.31 -0.25 -0.04 3.65 3.68 3hliD1 GLY 19 H -0.02 0.13 0.24 -0.55 8.43 8.23 3hliD1 GLY 19 HA2 -0.40 0.01 0.32 -0.51 4.01 3.43 3hliD1 GLY 19 HA3 -0.10 -0.01 0.45 -0.51 4.01 3.84 3hliD1 ALA 20 H 0.11 0.37 -0.08 -0.55 8.40 8.26 3hliD1 ALA 20 HA 0.09 0.17 0.29 -0.75 4.34 4.14 3hliD1 ALA 20 HB3 0.13 -0.01 -0.02 -0.04 1.41 1.47 3hliD1 GLU 21 H 0.07 0.48 0.31 -0.55 8.60 8.92 3hliD1 GLU 21 HA 0.12 -0.03 0.67 -0.75 4.29 4.28 3hliD1 GLU 21 HB2 0.13 0.15 -0.02 -0.04 2.09 2.31 3hliD1 GLU 21 HB3 0.08 0.23 0.21 -0.04 1.99 2.47 3hliD1 GLU 21 HG2 0.26 0.08 0.09 -0.04 2.34 2.73 3hliD1 GLU 21 HG3 0.21 -0.02 0.07 -0.04 2.34 2.56 3hliD1 GLY 22 H 0.06 0.22 0.25 -0.55 8.43 8.41 3hliD1 GLY 22 HA2 0.02 -0.01 0.46 -0.51 4.01 3.97 3hliD1 GLY 22 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 3hliD1 PRO 23 HA -0.27 0.33 0.63 -0.51 4.44 4.61 3hliD1 PRO 23 HB2 0.38 0.02 -0.16 -0.04 2.28 2.48 3hliD1 PRO 23 HB3 0.26 -0.02 -0.11 -0.04 2.02 2.11 3hliD1 PRO 23 HG2 0.21 0.13 -0.19 -0.04 2.03 2.14 3hliD1 PRO 23 HG3 0.23 -0.02 -0.31 -0.04 2.03 1.89 3hliD1 PRO 23 HD2 0.09 0.00 0.11 -0.04 3.68 3.84 3hliD1 PRO 23 HD3 0.10 0.05 -0.29 -0.04 3.65 3.47 3hliD1 VAL 24 H -0.47 0.55 0.38 -0.55 8.24 8.15 3hliD1 VAL 24 HA -0.69 0.07 0.63 -0.75 4.13 3.39 3hliD1 VAL 24 HB -0.23 0.15 -0.41 -0.04 2.12 1.59 3hliD1 VAL 24 HG13 -0.11 0.00 -0.24 -0.04 0.97 0.58 3hliD1 VAL 24 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 3hliD1 PHE 25 H 0.36 0.19 0.21 -0.55 8.34 8.54 3hliD1 PHE 25 HA 0.26 0.38 1.01 -0.75 4.62 5.52 3hliD1 PHE 25 HB2 0.27 -0.04 0.16 -0.04 3.15 3.50 3hliD1 PHE 25 HB3 0.17 0.05 0.02 -0.04 3.06 3.26 3hliD1 PHE 25 HD2 0.27 0.07 -0.26 -0.04 7.28 7.32 3hliD1 PHE 25 HE2 -0.17 0.02 -0.19 -0.04 7.38 7.00 3hliD1 PHE 25 HZ -1.38 -0.02 -0.09 -0.04 7.32 5.78 3hliD1 ASP 26 H 0.37 0.43 0.18 -0.55 8.40 8.83 3hliD1 ASP 26 HA 0.16 0.21 0.80 -0.75 4.63 5.05 3hliD1 ASP 26 HB2 0.09 -0.06 0.14 -0.04 2.71 2.84 3hliD1 ASP 26 HB3 0.09 0.09 -0.03 -0.04 2.70 2.81 3hliD1 LYS 27 H 0.10 0.15 0.15 -0.55 8.42 8.27 3hliD1 LYS 27 HA 0.08 0.19 0.42 -0.75 4.32 4.25 3hliD1 LYS 27 HB2 0.06 -0.09 0.08 -0.04 1.87 1.87 3hliD1 LYS 27 HB3 0.04 0.07 0.10 -0.04 1.79 1.96 3hliD1 LYS 27 HG2 0.02 0.18 0.10 -0.04 1.46 1.72 3hliD1 LYS 27 HG3 0.05 -0.12 0.12 -0.04 1.46 1.47 3hliD1 LYS 27 HD2 -0.01 0.19 -0.19 -0.04 1.69 1.64 3hliD1 LYS 27 HD3 0.02 -0.21 -0.19 -0.04 1.68 1.26 3hliD1 LYS 27 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 3hliD1 LYS 27 HE3 0.01 -0.11 0.00 -0.04 2.99 2.85 3hliD1 ASN 28 H 0.13 -0.04 -0.29 -0.55 8.53 7.79 3hliD1 ASN 28 HA 0.07 0.25 0.72 -0.75 4.76 5.05 3hliD1 ASN 28 HB2 0.11 -0.09 0.03 -0.04 2.88 2.89 3hliD1 ASN 28 HB3 0.08 0.05 0.12 -0.04 2.79 2.99 3hliD1 ASN 28 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 3hliD1 ASN 28 HD22 0.10 -0.03 0.01 -0.04 7.74 7.78 3hliD1 GLY 29 H 0.17 0.38 -0.35 -0.55 8.43 8.09 3hliD1 GLY 29 HA2 0.18 0.08 0.27 -0.51 4.01 4.03 3hliD1 GLY 29 HA3 0.11 0.15 0.58 -0.51 4.01 4.35 3hliD1 ASP 30 H 0.21 -0.11 -0.23 -0.55 8.40 7.72 3hliD1 ASP 30 HA 0.08 0.13 0.59 -0.75 4.63 4.68 3hliD1 ASP 30 HB2 0.20 -0.13 0.03 -0.04 2.71 2.77 3hliD1 ASP 30 HB3 -0.26 0.10 -0.03 -0.04 2.70 2.47 3hliD1 PHE 31 H -0.07 0.19 0.25 -0.55 8.34 8.16 3hliD1 PHE 31 HA -0.60 0.30 1.01 -0.75 4.62 4.58 3hliD1 PHE 31 HB2 -0.56 0.01 0.03 -0.04 3.15 2.60 3hliD1 PHE 31 HB3 -0.34 0.05 0.17 -0.04 3.06 2.89 3hliD1 PHE 31 HD2 -1.11 0.00 -0.16 -0.04 7.28 5.96 3hliD1 PHE 31 HE2 -0.21 -0.04 -0.20 -0.04 7.38 6.89 3hliD1 PHE 31 HZ 0.00 -0.04 -0.17 -0.04 7.32 7.07 3hliD1 TYR 32 H -0.58 0.73 0.43 -0.55 8.29 8.31 3hliD1 TYR 32 HA -0.40 0.21 1.15 -0.75 4.56 4.76 3hliD1 TYR 32 HB2 -0.26 -0.04 -0.04 -0.04 3.06 2.67 3hliD1 TYR 32 HB3 -0.21 0.10 0.06 -0.04 2.98 2.89 3hliD1 TYR 32 HD2 -0.12 0.12 -0.27 -0.04 7.15 6.83 3hliD1 TYR 32 HE2 -0.01 -0.05 -0.15 -0.04 6.85 6.60 3hliD1 ILE 33 H -0.17 0.57 0.31 -0.55 8.25 8.41 3hliD1 ILE 33 HA -0.21 0.28 0.50 -0.75 4.18 4.00 3hliD1 ILE 33 HB -0.07 0.10 0.01 -0.04 1.89 1.89 3hliD1 ILE 33 HG12 -0.18 -0.06 -0.23 -0.04 1.49 0.97 3hliD1 ILE 33 HG13 -0.08 -0.01 -0.40 -0.04 1.21 0.68 3hliD1 ILE 33 HG23 -0.39 -0.04 -0.33 -0.04 0.93 0.12 3hliD1 ILE 33 HD13 -0.00 -0.00 -0.26 -0.04 0.88 0.57 3hliD1 VAL 34 H -0.04 0.66 0.12 -0.55 8.24 8.44 3hliD1 VAL 34 HA -0.04 0.18 1.10 -0.75 4.13 4.61 3hliD1 VAL 34 HB -0.03 0.15 -0.13 -0.04 2.12 2.08 3hliD1 VAL 34 HG13 -0.05 -0.04 -0.31 -0.04 0.97 0.53 3hliD1 VAL 34 HG23 0.00 -0.03 -0.52 -0.04 0.95 0.36 3hliD1 ALA 35 H -0.02 0.73 0.17 -0.55 8.40 8.73 3hliD1 ALA 35 HA 0.01 0.22 0.59 -0.75 4.34 4.41 3hliD1 ALA 35 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 3hliD1 PRO 36 HA -0.01 -0.03 0.49 -0.51 4.44 4.37 3hliD1 PRO 36 HB2 0.00 -0.06 -0.08 -0.04 2.28 2.11 3hliD1 PRO 36 HB3 0.01 0.27 -0.18 -0.04 2.02 2.07 3hliD1 PRO 36 HG2 -0.00 -0.09 0.07 -0.04 2.03 1.96 3hliD1 PRO 36 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 3hliD1 PRO 36 HD2 0.04 0.18 -0.20 -0.04 3.68 3.66 3hliD1 PRO 36 HD3 0.02 0.11 -0.26 -0.04 3.65 3.48 3hliD1 ASP 37 H -0.02 0.43 -0.38 -0.55 8.40 7.89 3hliD1 ASP 37 HA -0.02 0.18 0.53 -0.75 4.63 4.57 3hliD1 ASP 37 HB2 -0.06 -0.01 -0.20 -0.04 2.71 2.40 3hliD1 ASP 37 HB3 -0.03 -0.14 -0.36 -0.04 2.70 2.13 3hliD1 VAL 38 H -0.01 0.29 -0.37 -0.55 8.24 7.60 3hliD1 VAL 38 HA -0.01 -0.02 0.41 -0.75 4.13 3.75 3hliD1 VAL 38 HB -0.02 0.09 -0.07 -0.04 2.12 2.07 3hliD1 VAL 38 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 3hliD1 VAL 38 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 3hliD1 GLU 39 H -0.01 0.15 0.19 -0.55 8.60 8.39 3hliD1 GLU 39 HA -0.01 0.29 0.77 -0.75 4.29 4.58 3hliD1 GLU 39 HB2 -0.00 -0.07 -0.08 -0.04 2.09 1.89 3hliD1 GLU 39 HB3 -0.00 -0.18 -0.23 -0.04 1.99 1.54 3hliD1 GLU 39 HG2 0.00 0.03 -0.48 -0.04 2.34 1.85 3hliD1 GLU 39 HG3 -0.00 0.20 -0.58 -0.04 2.34 1.92 3hliD1 VAL 40 H -0.01 0.67 0.07 -0.55 8.24 8.42 3hliD1 VAL 40 HA -0.01 0.11 0.82 -0.75 4.13 4.30 3hliD1 VAL 40 HB -0.01 0.07 0.11 -0.04 2.12 2.25 3hliD1 VAL 40 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 3hliD1 VAL 40 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 3hliD1 ASN 41 H -0.00 0.18 0.07 -0.55 8.53 8.23 3hliD1 ASN 41 HA -0.00 0.03 0.32 -0.75 4.76 4.35 3hliD1 ASN 41 HB2 -0.01 0.27 0.06 -0.04 2.88 3.16 3hliD1 ASN 41 HB3 -0.01 0.00 0.24 -0.04 2.79 2.98 3hliD1 ASN 41 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 3hliD1 ASN 41 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3hliD1 GLY 42 H -0.00 0.03 -0.28 -0.55 8.43 7.63 3hliD1 GLY 42 HA2 0.00 -0.00 0.22 -0.51 4.01 3.72 3hliD1 GLY 42 HA3 0.00 0.14 0.53 -0.51 4.01 4.18 3hliD1 LYS 43 H -0.00 0.27 -0.52 -0.55 8.42 7.61 3hliD1 LYS 43 HA 0.01 0.21 0.86 -0.75 4.32 4.65 3hliD1 LYS 43 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 3hliD1 LYS 43 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 3hliD1 LYS 43 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 3hliD1 LYS 43 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 3hliD1 LYS 43 HD2 0.00 -0.29 -0.65 -0.04 1.69 0.71 3hliD1 LYS 43 HD3 -0.01 0.08 -0.07 -0.04 1.68 1.64 3hliD1 LYS 43 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.89 3hliD1 LYS 43 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 3hliD1 PRO 44 HA 0.00 0.12 0.40 -0.51 4.44 4.45 3hliD1 PRO 44 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 3hliD1 PRO 44 HB3 0.01 0.06 -0.08 -0.04 2.02 1.97 3hliD1 PRO 44 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 3hliD1 PRO 44 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 3hliD1 PRO 44 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 3hliD1 PRO 44 HD3 0.03 0.19 0.27 -0.04 3.65 4.09 3hliD1 ALA 45 H -0.01 0.55 0.19 -0.55 8.40 8.58 3hliD1 ALA 45 HA -0.02 0.04 0.51 -0.75 4.34 4.12 3hliD1 ALA 45 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.19 3hliD1 GLY 46 H -0.03 0.40 0.17 -0.55 8.43 8.43 3hliD1 GLY 46 HA2 -0.03 0.08 0.49 -0.51 4.01 4.05 3hliD1 GLY 46 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.80 3hliD1 GLU 47 H -0.03 0.32 0.25 -0.55 8.60 8.59 3hliD1 GLU 47 HA -0.06 0.33 1.16 -0.75 4.29 4.96 3hliD1 GLU 47 HB2 -0.03 -0.09 -0.00 -0.04 2.09 1.93 3hliD1 GLU 47 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 3hliD1 GLU 47 HG2 -0.03 0.11 -0.16 -0.04 2.34 2.21 3hliD1 GLU 47 HG3 -0.03 0.06 -0.09 -0.04 2.34 2.24 3hliD1 ILE 48 H -0.05 0.64 0.37 -0.55 8.25 8.66 3hliD1 ILE 48 HA -0.04 0.18 0.90 -0.75 4.18 4.46 3hliD1 ILE 48 HB -0.06 -0.09 0.14 -0.04 1.89 1.85 3hliD1 ILE 48 HG12 -0.08 0.03 -0.20 -0.04 1.49 1.20 3hliD1 ILE 48 HG13 -0.10 0.03 -0.30 -0.04 1.21 0.79 3hliD1 ILE 48 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.68 3hliD1 ILE 48 HD13 -0.13 -0.02 -0.18 -0.04 0.88 0.51 3hliD1 LEU 49 H -0.03 0.84 0.34 -0.55 8.37 8.97 3hliD1 LEU 49 HA -0.00 0.18 1.21 -0.75 4.35 4.99 3hliD1 LEU 49 HB2 -0.06 -0.03 -0.15 -0.04 1.64 1.36 3hliD1 LEU 49 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 3hliD1 LEU 49 HG -0.03 -0.05 -0.41 -0.04 1.64 1.11 3hliD1 LEU 49 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.65 3hliD1 LEU 49 HD23 -0.02 0.00 -0.26 -0.04 0.89 0.57 3hliD1 ARG 50 H -0.05 0.64 0.39 -0.55 8.46 8.89 3hliD1 ARG 50 HA -0.51 0.24 0.98 -0.75 4.34 4.30 3hliD1 ARG 50 HB2 -0.17 -0.02 0.01 -0.04 1.90 1.68 3hliD1 ARG 50 HB3 -0.12 -0.02 0.13 -0.04 1.80 1.75 3hliD1 ARG 50 HG2 -0.25 0.01 -0.22 -0.04 1.67 1.17 3hliD1 ARG 50 HG3 -0.80 0.03 0.00 -0.04 1.67 0.86 3hliD1 ARG 50 HD2 -0.08 -0.00 -0.07 -0.04 3.22 3.03 3hliD1 ARG 50 HD3 -0.14 -0.05 -0.06 -0.04 3.22 2.93 3hliD1 ILE 51 H -0.27 0.75 0.27 -0.55 8.25 8.45 3hliD1 ILE 51 HA -0.04 0.33 1.00 -0.75 4.18 4.72 3hliD1 ILE 51 HB 0.22 -0.05 -0.13 -0.04 1.89 1.88 3hliD1 ILE 51 HG12 -0.20 -0.03 -0.38 -0.04 1.49 0.84 3hliD1 ILE 51 HG13 0.01 -0.01 -0.30 -0.04 1.21 0.86 3hliD1 ILE 51 HG23 0.10 0.03 -0.40 -0.04 0.93 0.61 3hliD1 ILE 51 HD13 -0.03 0.04 -0.35 -0.04 0.88 0.49 3hliD1 ASP 52 H -0.00 0.70 0.14 -0.55 8.40 8.69 3hliD1 ASP 52 HA 0.01 0.08 0.64 -0.75 4.63 4.60 3hliD1 ASP 52 HB2 -0.00 0.14 0.11 -0.04 2.71 2.92 3hliD1 ASP 52 HB3 0.01 -0.19 0.27 -0.04 2.70 2.75 3hliD1 LEU 53 H 0.05 0.21 0.20 -0.55 8.37 8.28 3hliD1 LEU 53 HA 0.09 0.14 0.28 -0.75 4.35 4.10 3hliD1 LEU 53 HB2 0.08 -0.04 0.09 -0.04 1.64 1.73 3hliD1 LEU 53 HB3 0.12 0.04 0.02 -0.04 1.64 1.78 3hliD1 LEU 53 HG 0.07 0.02 0.13 -0.04 1.64 1.81 3hliD1 LEU 53 HD13 0.17 0.01 0.02 -0.04 0.93 1.09 3hliD1 LEU 53 HD23 -0.18 -0.00 -0.08 -0.04 0.89 0.58 3hliD1 LYS 54 H 0.04 -0.04 -0.25 -0.55 8.42 7.62 3hliD1 LYS 54 HA 0.04 0.18 0.55 -0.75 4.32 4.33 3hliD1 LYS 54 HB2 0.02 -0.08 0.07 -0.04 1.87 1.84 3hliD1 LYS 54 HB3 0.02 0.05 -0.00 -0.04 1.79 1.82 3hliD1 LYS 54 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 3hliD1 LYS 54 HG3 0.04 -0.08 0.01 -0.04 1.46 1.38 3hliD1 LYS 54 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 3hliD1 LYS 54 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3hliD1 LYS 54 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 3hliD1 LYS 54 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3hliD1 THR 55 H 0.02 -0.08 -0.06 -0.55 8.28 7.62 3hliD1 THR 55 HA 0.01 0.28 0.90 -0.75 4.39 4.83 3hliD1 THR 55 HB 0.00 0.05 0.07 -0.04 4.32 4.41 3hliD1 THR 55 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 3hliD1 GLY 56 H 0.03 0.54 0.11 -0.55 8.43 8.56 3hliD1 GLY 56 HA2 0.04 0.06 0.28 -0.51 4.01 3.87 3hliD1 GLY 56 HA3 0.01 0.23 0.68 -0.51 4.01 4.41 3hliD1 LYS 57 H 0.01 -0.10 -0.17 -0.55 8.42 7.61 3hliD1 LYS 57 HA -0.00 0.09 0.45 -0.75 4.32 4.10 3hliD1 LYS 57 HB2 -0.00 -0.13 0.10 -0.04 1.87 1.80 3hliD1 LYS 57 HB3 -0.01 0.10 -0.03 -0.04 1.79 1.82 3hliD1 LYS 57 HG2 -0.00 0.07 -0.00 -0.04 1.46 1.49 3hliD1 LYS 57 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.34 3hliD1 LYS 57 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 3hliD1 LYS 57 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 3hliD1 LYS 57 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 3hliD1 LYS 57 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hliD1 LYS 58 H -0.01 0.14 0.23 -0.55 8.42 8.23 3hliD1 LYS 58 HA -0.03 0.26 0.89 -0.75 4.32 4.69 3hliD1 LYS 58 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.88 3hliD1 LYS 58 HB3 -0.02 -0.03 -0.06 -0.04 1.79 1.64 3hliD1 LYS 58 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 3hliD1 LYS 58 HG3 -0.01 0.10 0.02 -0.04 1.46 1.53 3hliD1 LYS 58 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 3hliD1 LYS 58 HD3 -0.01 0.06 -0.08 -0.04 1.68 1.61 3hliD1 LYS 58 HE2 -0.01 -0.06 0.08 -0.04 2.99 2.95 3hliD1 LYS 58 HE3 -0.01 -0.11 0.04 -0.04 2.99 2.87 3hliD1 THR 59 H -0.04 0.54 0.28 -0.55 8.28 8.52 3hliD1 THR 59 HA -0.01 0.15 0.88 -0.75 4.39 4.65 3hliD1 THR 59 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 3hliD1 THR 59 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 3hliD1 VAL 60 H -0.01 0.17 0.09 -0.55 8.24 7.93 3hliD1 VAL 60 HA -0.01 0.10 0.61 -0.75 4.13 4.08 3hliD1 VAL 60 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 3hliD1 VAL 60 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.72 3hliD1 VAL 60 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 3hliD1 ILE 61 H 0.01 0.55 0.45 -0.55 8.25 8.71 3hliD1 ILE 61 HA 0.02 0.20 0.88 -0.75 4.18 4.52 3hliD1 ILE 61 HB 0.06 0.02 -0.02 -0.04 1.89 1.91 3hliD1 ILE 61 HG12 0.07 0.11 -0.18 -0.04 1.49 1.45 3hliD1 ILE 61 HG13 0.01 0.02 -0.21 -0.04 1.21 0.99 3hliD1 ILE 61 HG23 0.10 0.01 -0.10 -0.04 0.93 0.90 3hliD1 ILE 61 HD13 0.11 -0.02 -0.20 -0.04 0.88 0.72 3hliD1 CYS 62 H -0.02 0.31 0.23 -0.55 8.50 8.48 3hliD1 CYS 62 HA -0.03 0.15 0.65 -0.75 4.58 4.61 3hliD1 CYS 62 HB2 -0.03 0.08 -0.23 -0.04 2.97 2.74 3hliD1 CYS 62 HB3 -0.10 -0.10 -0.02 -0.04 2.97 2.71 3hliD1 LYS 63 H -0.08 0.22 -0.06 -0.55 8.42 7.94 3hliD1 LYS 63 HA -0.10 0.36 0.83 -0.75 4.32 4.65 3hliD1 LYS 63 HB2 -0.04 -0.08 -0.09 -0.04 1.87 1.62 3hliD1 LYS 63 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.82 3hliD1 LYS 63 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 3hliD1 LYS 63 HG3 -0.04 0.17 -0.06 -0.04 1.46 1.49 3hliD1 LYS 63 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.51 3hliD1 LYS 63 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 3hliD1 LYS 63 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.81 3hliD1 LYS 63 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3hliD1 PRO 64 HA -0.87 0.04 0.43 -0.51 4.44 3.53 3hliD1 PRO 64 HB2 -0.46 -0.02 -0.16 -0.04 2.28 1.59 3hliD1 PRO 64 HB3 -1.00 0.01 -0.07 -0.04 2.02 0.92 3hliD1 PRO 64 HG2 -0.20 -0.04 -0.08 -0.04 2.03 1.67 3hliD1 PRO 64 HG3 -0.25 -0.01 -0.17 -0.04 2.03 1.56 3hliD1 PRO 64 HD2 -0.17 0.43 -0.01 -0.04 3.68 3.89 3hliD1 PRO 64 HD3 -0.28 0.04 -0.33 -0.04 3.65 3.04 3hliD1 GLU 65 H 0.09 0.28 0.16 -0.55 8.60 8.59 3hliD1 GLU 65 HA 0.04 0.24 0.56 -0.75 4.29 4.38 3hliD1 GLU 65 HB2 0.04 -0.01 -0.34 -0.04 2.09 1.74 3hliD1 GLU 65 HB3 0.01 0.16 -0.30 -0.04 1.99 1.82 3hliD1 GLU 65 HG2 0.05 0.05 -0.15 -0.04 2.34 2.25 3hliD1 GLU 65 HG3 0.13 -0.01 -0.02 -0.04 2.34 2.40 3hliD1 VAL 66 H 0.13 0.71 0.15 -0.55 8.24 8.69 3hliD1 VAL 66 HA 0.12 0.13 0.90 -0.75 4.13 4.52 3hliD1 VAL 66 HB 0.09 0.06 0.05 -0.04 2.12 2.28 3hliD1 VAL 66 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 3hliD1 VAL 66 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.84 3hliD1 ASN 67 H 0.06 0.18 0.10 -0.55 8.53 8.32 3hliD1 ASN 67 HA 0.05 0.03 0.32 -0.75 4.76 4.40 3hliD1 ASN 67 HB2 0.19 0.15 -0.22 -0.04 2.88 2.96 3hliD1 ASN 67 HB3 0.14 0.03 0.21 -0.04 2.79 3.12 3hliD1 ASN 67 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.99 3hliD1 ASN 67 HD22 0.06 0.06 -0.05 -0.04 7.74 7.77 3hliD1 GLY 68 H 0.03 0.04 -0.41 -0.55 8.43 7.55 3hliD1 GLY 68 HA2 -0.06 -0.01 0.21 -0.51 4.01 3.64 3hliD1 GLY 68 HA3 -0.16 0.16 0.59 -0.51 4.01 4.08 3hliD1 TYR 69 H 0.15 0.48 -0.42 -0.55 8.29 7.95 3hliD1 TYR 69 HA -0.00 0.14 0.81 -0.75 4.56 4.76 3hliD1 TYR 69 HB2 0.00 0.10 0.13 -0.04 3.06 3.25 3hliD1 TYR 69 HB3 -0.00 0.04 -0.02 -0.04 2.98 2.95 3hliD1 TYR 69 HD2 0.00 0.07 -0.02 -0.04 7.15 7.16 3hliD1 TYR 69 HE2 -0.00 0.01 0.01 -0.04 6.85 6.82 3hliD1 GLY 70 H 0.04 0.20 0.14 -0.55 8.43 8.27 3hliD1 GLY 70 HA2 0.01 0.04 0.52 -0.51 4.01 4.08 3hliD1 GLY 70 HA3 0.01 0.36 0.24 -0.51 4.01 4.11 3hliD1 GLY 71 H -0.04 0.73 0.19 -0.55 8.43 8.77 3hliD1 GLY 71 HA2 -0.01 0.01 0.46 -0.51 4.01 3.95 3hliD1 GLY 71 HA3 -0.07 -0.03 0.15 -0.51 4.01 3.56 3hliD1 ILE 72 H -0.03 -0.12 -0.02 -0.55 8.25 7.53 3hliD1 ILE 72 HA -0.02 0.30 0.85 -0.75 4.18 4.55 3hliD1 ILE 72 HB -0.00 -0.25 0.16 -0.04 1.89 1.76 3hliD1 ILE 72 HG12 -0.00 0.20 -0.02 -0.04 1.49 1.62 3hliD1 ILE 72 HG13 0.00 -0.04 -0.42 -0.04 1.21 0.71 3hliD1 ILE 72 HG23 0.00 0.08 0.04 -0.04 0.93 1.01 3hliD1 ILE 72 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 3hliD1 PRO 73 HA -0.04 0.06 0.48 -0.51 4.44 4.42 3hliD1 PRO 73 HB2 -0.06 0.05 -0.19 -0.04 2.28 2.04 3hliD1 PRO 73 HB3 -0.09 -0.02 -0.14 -0.04 2.02 1.73 3hliD1 PRO 73 HG2 -0.04 0.03 -0.17 -0.04 2.03 1.80 3hliD1 PRO 73 HG3 -0.08 0.08 -0.45 -0.04 2.03 1.54 3hliD1 PRO 73 HD2 -0.05 0.21 -0.18 -0.04 3.68 3.62 3hliD1 PRO 73 HD3 -0.08 0.05 -0.33 -0.04 3.65 3.24 3hliD1 ALA 74 H -0.02 0.70 0.51 -0.55 8.40 9.05 3hliD1 ALA 74 HA 0.02 0.16 1.03 -0.75 4.34 4.79 3hliD1 ALA 74 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3hliD1 GLY 75 H -0.01 0.25 0.36 -0.55 8.43 8.49 3hliD1 GLY 75 HA2 0.02 0.04 0.97 -0.51 4.01 4.52 3hliD1 GLY 75 HA3 0.01 0.07 0.55 -0.51 4.01 4.14 3hliD1 CYS 76 H 0.00 0.24 0.28 -0.55 8.50 8.48 3hliD1 CYS 76 HA 0.01 0.33 1.15 -0.75 4.58 5.33 3hliD1 CYS 76 HB2 -0.07 0.09 -0.17 -0.04 2.97 2.78 3hliD1 CYS 76 HB3 -0.03 -0.06 -0.07 -0.04 2.97 2.77 3hliD1 GLN 77 H 0.11 0.54 0.34 -0.55 8.47 8.91 3hliD1 GLN 77 HA 0.20 0.13 0.76 -0.75 4.36 4.69 3hliD1 GLN 77 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 3hliD1 GLN 77 HB3 0.38 -0.01 0.02 -0.04 2.02 2.37 3hliD1 GLN 77 HG2 0.05 0.13 -0.36 -0.04 2.40 2.18 3hliD1 GLN 77 HG3 -0.07 -0.19 -0.32 -0.04 2.39 1.77 3hliD1 GLN 77 HE21 0.34 -0.07 0.32 -0.04 6.97 7.52 3hliD1 GLN 77 HE22 0.18 0.50 0.53 -0.04 7.69 8.85 3hliD1 CYS 78 H 0.29 0.14 0.23 -0.55 8.50 8.61 3hliD1 CYS 78 HA 0.21 0.16 0.99 -0.75 4.58 5.20 3hliD1 CYS 78 HB2 0.15 0.07 0.08 -0.04 2.97 3.23 3hliD1 CYS 78 HB3 0.19 -0.05 0.18 -0.04 2.97 3.26 3hliD1 ASP 79 H 0.27 0.59 0.41 -0.55 8.40 9.12 3hliD1 ASP 79 HA 0.05 0.03 0.53 -0.75 4.63 4.47 3hliD1 ASP 79 HB2 0.63 0.02 0.09 -0.04 2.71 3.41 3hliD1 ASP 79 HB3 0.21 0.20 0.20 -0.04 2.70 3.27 3hliD1 ARG 80 H -0.25 0.03 0.15 -0.55 8.46 7.84 3hliD1 ARG 80 HA -0.28 0.26 0.85 -0.75 4.34 4.42 3hliD1 ARG 80 HB2 -1.62 0.01 -0.16 -0.04 1.90 0.09 3hliD1 ARG 80 HB3 -0.82 -0.11 0.10 -0.04 1.80 0.92 3hliD1 ARG 80 HG2 -0.32 -0.05 -0.27 -0.04 1.67 0.99 3hliD1 ARG 80 HG3 -0.44 0.19 -0.01 -0.04 1.67 1.37 3hliD1 ARG 80 HD2 -0.33 -0.02 -0.34 -0.04 3.22 2.49 3hliD1 ARG 80 HD3 -0.69 0.03 -0.13 -0.04 3.22 2.39 3hliD1 ASP 81 H -0.12 0.02 0.12 -0.55 8.40 7.88 3hliD1 ASP 81 HA -0.07 0.15 0.50 -0.75 4.63 4.46 3hliD1 ASP 81 HB2 0.00 -0.03 0.06 -0.04 2.71 2.71 3hliD1 ASP 81 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 3hliD1 ALA 82 H 0.02 0.09 -0.27 -0.55 8.40 7.69 3hliD1 ALA 82 HA 0.03 0.19 0.72 -0.75 4.34 4.53 3hliD1 ALA 82 HB3 0.06 0.01 -0.11 -0.04 1.41 1.32 3hliD1 ASN 83 H 0.03 0.18 0.03 -0.55 8.53 8.23 3hliD1 ASN 83 HA 0.05 0.18 0.66 -0.75 4.76 4.89 3hliD1 ASN 83 HB2 0.04 0.07 0.12 -0.04 2.88 3.07 3hliD1 ASN 83 HB3 0.04 -0.01 0.25 -0.04 2.79 3.03 3hliD1 ASN 83 HD21 0.10 -0.07 0.03 -0.04 7.03 7.05 3hliD1 ASN 83 HD22 0.06 0.04 0.07 -0.04 7.74 7.87 3hliD1 GLN 84 H 0.08 0.49 0.15 -0.55 8.47 8.64 3hliD1 GLN 84 HA -0.03 0.15 0.84 -0.75 4.36 4.56 3hliD1 GLN 84 HB2 -0.07 0.11 -0.10 -0.04 2.15 2.05 3hliD1 GLN 84 HB3 -0.00 -0.03 -0.24 -0.04 2.02 1.70 3hliD1 GLN 84 HG2 0.12 0.00 -0.18 -0.04 2.40 2.30 3hliD1 GLN 84 HG3 0.12 -0.00 -0.23 -0.04 2.39 2.24 3hliD1 GLN 84 HE21 0.15 0.05 -0.10 -0.04 6.97 7.02 3hliD1 GLN 84 HE22 0.30 -0.06 -0.08 -0.04 7.69 7.81 3hliD1 LEU 85 H -0.09 0.75 0.29 -0.55 8.37 8.78 3hliD1 LEU 85 HA 0.11 0.22 1.14 -0.75 4.35 5.07 3hliD1 LEU 85 HB2 -0.13 -0.03 0.01 -0.04 1.64 1.45 3hliD1 LEU 85 HB3 -0.07 0.07 -0.11 -0.04 1.64 1.48 3hliD1 LEU 85 HG -0.29 -0.05 -0.20 -0.04 1.64 1.06 3hliD1 LEU 85 HD13 -0.56 0.01 -0.21 -0.04 0.93 0.13 3hliD1 LEU 85 HD23 -0.14 -0.00 -0.26 -0.04 0.89 0.45 3hliD1 PHE 86 H 0.36 0.73 0.38 -0.55 8.34 9.26 3hliD1 PHE 86 HA -0.01 0.25 0.95 -0.75 4.62 5.05 3hliD1 PHE 86 HB2 0.01 -0.01 0.13 -0.04 3.15 3.24 3hliD1 PHE 86 HB3 -0.10 -0.01 -0.04 -0.04 3.06 2.87 3hliD1 PHE 86 HD2 0.11 0.01 -0.12 -0.04 7.28 7.24 3hliD1 PHE 86 HE2 0.20 -0.02 -0.10 -0.04 7.38 7.42 3hliD1 PHE 86 HZ 0.25 0.01 -0.08 -0.04 7.32 7.46 3hliD1 VAL 87 H -0.05 0.73 0.27 -0.55 8.24 8.63 3hliD1 VAL 87 HA -0.01 0.37 1.20 -0.75 4.13 4.94 3hliD1 VAL 87 HB -0.08 -0.09 -0.04 -0.04 2.12 1.87 3hliD1 VAL 87 HG13 -0.06 0.02 -0.27 -0.04 0.97 0.63 3hliD1 VAL 87 HG23 -0.07 0.01 -0.36 -0.04 0.95 0.49 3hliD1 ALA 88 H -0.02 0.60 0.20 -0.55 8.40 8.63 3hliD1 ALA 88 HA -0.04 0.13 0.61 -0.75 4.34 4.28 3hliD1 ALA 88 HB3 -0.02 0.00 -0.39 -0.04 1.41 0.97 3hliD1 ASP 89 H -0.04 0.90 0.38 -0.55 8.40 9.09 3hliD1 ASP 89 HA -0.03 0.20 0.86 -0.75 4.63 4.91 3hliD1 ASP 89 HB2 -0.06 0.10 -0.24 -0.04 2.71 2.47 3hliD1 ASP 89 HB3 -0.05 -0.09 -0.00 -0.04 2.70 2.52 3hliD1 MET 90 H -0.01 0.69 0.30 -0.55 8.47 8.89 3hliD1 MET 90 HA -0.02 0.04 0.35 -0.75 4.52 4.14 3hliD1 MET 90 HB2 0.01 0.03 0.15 -0.04 2.15 2.29 3hliD1 MET 90 HB3 0.01 -0.03 0.06 -0.04 2.03 2.03 3hliD1 MET 90 HG2 0.00 0.13 0.09 -0.04 2.63 2.81 3hliD1 MET 90 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 3hliD1 MET 90 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.00 3hliD1 ARG 91 H -0.02 -0.18 -0.31 -0.55 8.46 7.40 3hliD1 ARG 91 HA -0.01 0.32 0.97 -0.75 4.34 4.86 3hliD1 ARG 91 HB2 -0.00 -0.21 0.06 -0.04 1.90 1.71 3hliD1 ARG 91 HB3 0.01 0.07 -0.03 -0.04 1.80 1.80 3hliD1 ARG 91 HG2 0.01 -0.08 -0.20 -0.04 1.67 1.35 3hliD1 ARG 91 HG3 0.03 0.14 -0.05 -0.04 1.67 1.75 3hliD1 ARG 91 HD2 -0.00 0.10 0.06 -0.04 3.22 3.33 3hliD1 ARG 91 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3hliD1 LEU 92 H -0.03 -0.12 -0.09 -0.55 8.37 7.58 3hliD1 LEU 92 HA -0.03 0.29 0.89 -0.75 4.35 4.74 3hliD1 LEU 92 HB2 -0.03 -0.03 -0.16 -0.04 1.64 1.38 3hliD1 LEU 92 HB3 0.00 0.02 -0.05 -0.04 1.64 1.57 3hliD1 LEU 92 HG -0.01 -0.16 -0.25 -0.04 1.64 1.18 3hliD1 LEU 92 HD13 -0.01 0.02 -0.31 -0.04 0.93 0.59 3hliD1 LEU 92 HD23 0.03 0.09 -0.25 -0.04 0.89 0.72 3hliD1 GLY 93 H -0.04 0.37 0.05 -0.55 8.43 8.26 3hliD1 GLY 93 HA2 -0.07 0.14 0.31 -0.51 4.01 3.88 3hliD1 GLY 93 HA3 -0.09 0.18 0.75 -0.51 4.01 4.34 3hliD1 LEU 94 H -0.14 0.23 0.19 -0.55 8.37 8.11 3hliD1 LEU 94 HA -0.09 0.28 1.03 -0.75 4.35 4.82 3hliD1 LEU 94 HB2 -0.18 0.00 -0.07 -0.04 1.64 1.35 3hliD1 LEU 94 HB3 -0.25 -0.06 0.10 -0.04 1.64 1.38 3hliD1 LEU 94 HG -0.14 0.04 -0.32 -0.04 1.64 1.18 3hliD1 LEU 94 HD13 -0.00 0.03 -0.21 -0.04 0.93 0.71 3hliD1 LEU 94 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 3hliD1 LEU 95 H -0.08 0.71 0.31 -0.55 8.37 8.76 3hliD1 LEU 95 HA -0.07 0.26 1.09 -0.75 4.35 4.87 3hliD1 LEU 95 HB2 -0.07 -0.04 -0.06 -0.04 1.64 1.43 3hliD1 LEU 95 HB3 0.04 0.02 -0.07 -0.04 1.64 1.58 3hliD1 LEU 95 HG -0.05 0.00 -0.35 -0.04 1.64 1.20 3hliD1 LEU 95 HD13 -0.15 -0.01 -0.22 -0.04 0.93 0.51 3hliD1 LEU 95 HD23 0.06 0.02 -0.33 -0.04 0.89 0.60 3hliD1 VAL 96 H -0.11 0.56 0.30 -0.55 8.24 8.44 3hliD1 VAL 96 HA -0.49 0.26 0.97 -0.75 4.13 4.12 3hliD1 VAL 96 HB -0.57 0.00 -0.05 -0.04 2.12 1.45 3hliD1 VAL 96 HG13 -0.14 0.02 0.04 -0.04 0.97 0.85 3hliD1 VAL 96 HG23 -0.42 -0.01 -0.19 -0.04 0.95 0.29 3hliD1 VAL 97 H -0.17 0.86 0.28 -0.55 8.24 8.66 3hliD1 VAL 97 HA 0.01 0.24 1.08 -0.75 4.13 4.71 3hliD1 VAL 97 HB -0.10 -0.06 -0.00 -0.04 2.12 1.91 3hliD1 VAL 97 HG13 -0.04 0.06 -0.21 -0.04 0.97 0.74 3hliD1 VAL 97 HG23 -0.07 -0.01 -0.26 -0.04 0.95 0.57 3hliD1 GLN 98 H 0.01 0.75 0.23 -0.55 8.47 8.92 3hliD1 GLN 98 HA -0.03 0.14 0.79 -0.75 4.36 4.50 3hliD1 GLN 98 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 3hliD1 GLN 98 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.04 3hliD1 GLN 98 HG2 -0.02 0.12 -0.13 -0.04 2.40 2.33 3hliD1 GLN 98 HG3 -0.01 -0.00 -0.07 -0.04 2.39 2.27 3hliD1 GLN 98 HE21 -0.04 -0.01 -0.21 -0.04 6.97 6.67 3hliD1 GLN 98 HE22 -0.06 0.05 -0.27 -0.04 7.69 7.37 3hliD1 THR 99 H -0.00 0.24 0.20 -0.55 8.28 8.16 3hliD1 THR 99 HA 0.01 0.12 0.36 -0.75 4.39 4.13 3hliD1 THR 99 HB 0.10 0.03 0.09 -0.04 4.32 4.49 3hliD1 THR 99 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 3hliD1 ASP 100 H 0.02 -0.03 -0.39 -0.55 8.40 7.45 3hliD1 ASP 100 HA 0.03 0.21 0.68 -0.75 4.63 4.81 3hliD1 ASP 100 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 3hliD1 ASP 100 HB3 0.02 -0.00 0.05 -0.04 2.70 2.72 3hliD1 GLY 101 H 0.03 0.42 -0.39 -0.55 8.43 7.93 3hliD1 GLY 101 HA2 0.04 0.14 0.29 -0.51 4.01 3.96 3hliD1 GLY 101 HA3 0.04 0.21 0.79 -0.51 4.01 4.55 3hliD1 THR 102 H 0.04 -0.03 -0.32 -0.55 8.28 7.43 3hliD1 THR 102 HA 0.09 0.11 0.45 -0.75 4.39 4.29 3hliD1 THR 102 HB -0.04 0.05 0.05 -0.04 4.32 4.34 3hliD1 THR 102 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 3hliD1 PHE 103 H -0.20 0.25 0.26 -0.55 8.34 8.10 3hliD1 PHE 103 HA -0.08 0.24 0.84 -0.75 4.62 4.86 3hliD1 PHE 103 HB2 -0.08 -0.03 -0.01 -0.04 3.15 2.99 3hliD1 PHE 103 HB3 -0.06 0.08 -0.23 -0.04 3.06 2.80 3hliD1 PHE 103 HD2 -0.05 0.07 -0.17 -0.04 7.28 7.09 3hliD1 PHE 103 HE2 -0.03 0.03 -0.09 -0.04 7.38 7.26 3hliD1 PHE 103 HZ -0.02 0.23 0.13 -0.04 7.32 7.62 3hliD1 GLU 104 H 0.03 0.46 0.31 -0.55 8.60 8.85 3hliD1 GLU 104 HA -0.23 0.14 0.80 -0.75 4.29 4.25 3hliD1 GLU 104 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.91 3hliD1 GLU 104 HB3 -0.10 0.09 -0.00 -0.04 1.99 1.94 3hliD1 GLU 104 HG2 -0.18 0.12 -0.04 -0.04 2.34 2.20 3hliD1 GLU 104 HG3 -0.12 -0.09 -0.44 -0.04 2.34 1.65 3hliD1 GLU 105 H -0.07 0.17 0.13 -0.55 8.60 8.28 3hliD1 GLU 105 HA -0.02 0.15 0.70 -0.75 4.29 4.37 3hliD1 GLU 105 HB2 0.02 -0.02 0.05 -0.04 2.09 2.09 3hliD1 GLU 105 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 3hliD1 GLU 105 HG2 -0.06 -0.10 -0.23 -0.04 2.34 1.91 3hliD1 GLU 105 HG3 -0.04 0.11 0.04 -0.04 2.34 2.41 3hliD1 ILE 106 H -0.13 0.69 0.34 -0.55 8.25 8.59 3hliD1 ILE 106 HA -0.12 0.06 0.40 -0.75 4.18 3.76 3hliD1 ILE 106 HB -0.33 0.01 0.09 -0.04 1.89 1.62 3hliD1 ILE 106 HG12 -0.21 0.02 -0.21 -0.04 1.49 1.04 3hliD1 ILE 106 HG13 -0.34 -0.04 -0.21 -0.04 1.21 0.58 3hliD1 ILE 106 HG23 -0.76 -0.01 -0.18 -0.04 0.93 -0.06 3hliD1 ILE 106 HD13 -0.14 -0.00 -0.12 -0.04 0.88 0.57 3hliD1 ALA 107 H -0.14 0.21 0.01 -0.55 8.40 7.94 3hliD1 ALA 107 HA -0.06 0.09 0.52 -0.75 4.34 4.13 3hliD1 ALA 107 HB3 -0.10 0.07 -0.05 -0.04 1.41 1.29 3hliD1 LYS 108 H -0.05 0.14 0.17 -0.55 8.42 8.13 3hliD1 LYS 108 HA -0.06 0.21 0.80 -0.75 4.32 4.51 3hliD1 LYS 108 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 3hliD1 LYS 108 HB3 -0.04 0.03 0.08 -0.04 1.79 1.83 3hliD1 LYS 108 HG2 -0.04 0.07 -0.03 -0.04 1.46 1.42 3hliD1 LYS 108 HG3 -0.04 -0.05 -0.08 -0.04 1.46 1.25 3hliD1 LYS 108 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 3hliD1 LYS 108 HD3 -0.03 0.03 0.00 -0.04 1.68 1.65 3hliD1 LYS 108 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3hliD1 LYS 108 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3hliD1 LYS 109 H -0.05 0.10 0.13 -0.55 8.42 8.04 3hliD1 LYS 109 HA -0.03 0.28 0.78 -0.75 4.32 4.59 3hliD1 LYS 109 HB2 -0.02 -0.06 -0.05 -0.04 1.87 1.70 3hliD1 LYS 109 HB3 -0.01 -0.06 -0.24 -0.04 1.79 1.44 3hliD1 LYS 109 HG2 -0.02 0.03 -0.40 -0.04 1.46 1.03 3hliD1 LYS 109 HG3 -0.02 -0.13 -0.48 -0.04 1.46 0.78 3hliD1 LYS 109 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.48 3hliD1 LYS 109 HD3 -0.01 0.24 -0.09 -0.04 1.68 1.78 3hliD1 LYS 109 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 3hliD1 LYS 109 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 3hliD1 ASP 110 H 0.01 0.51 0.11 -0.55 8.40 8.48 3hliD1 ASP 110 HA -0.03 0.19 0.72 -0.75 4.63 4.76 3hliD1 ASP 110 HB2 0.10 0.05 0.28 -0.04 2.71 3.10 3hliD1 ASP 110 HB3 0.10 0.05 -0.00 -0.04 2.70 2.80 3hliD1 SER 111 H 0.04 0.62 0.37 -0.55 8.46 8.94 3hliD1 SER 111 HA 0.01 0.12 0.42 -0.75 4.49 4.28 3hliD1 SER 111 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 3hliD1 SER 111 HB3 0.01 -0.07 0.01 -0.04 3.93 3.83 3hliD1 GLU 112 H 0.03 -0.02 -0.40 -0.55 8.60 7.66 3hliD1 GLU 112 HA 0.01 0.27 0.89 -0.75 4.29 4.70 3hliD1 GLU 112 HB2 0.02 -0.07 0.05 -0.04 2.09 2.05 3hliD1 GLU 112 HB3 0.01 0.05 0.15 -0.04 1.99 2.15 3hliD1 GLU 112 HG2 0.01 0.08 -0.02 -0.04 2.34 2.37 3hliD1 GLU 112 HG3 0.02 -0.08 -0.10 -0.04 2.34 2.13 3hliD1 GLY 113 H 0.01 0.51 -0.23 -0.55 8.43 8.18 3hliD1 GLY 113 HA2 -0.00 0.06 0.24 -0.51 4.01 3.80 3hliD1 GLY 113 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 3hliD1 ARG 114 H 0.02 -0.10 -0.27 -0.55 8.46 7.56 3hliD1 ARG 114 HA 0.00 0.15 0.61 -0.75 4.34 4.35 3hliD1 ARG 114 HB2 0.05 -0.07 -0.01 -0.04 1.90 1.82 3hliD1 ARG 114 HB3 0.02 0.09 0.05 -0.04 1.80 1.92 3hliD1 ARG 114 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 3hliD1 ARG 114 HG3 0.01 0.08 -0.19 -0.04 1.67 1.53 3hliD1 ARG 114 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 3hliD1 ARG 114 HD3 0.04 -0.17 -0.03 -0.04 3.22 3.03 3hliD1 ARG 115 H -0.01 0.09 0.17 -0.55 8.46 8.17 3hliD1 ARG 115 HA -0.02 0.19 0.58 -0.75 4.34 4.34 3hliD1 ARG 115 HB2 -0.02 -0.08 0.14 -0.04 1.90 1.90 3hliD1 ARG 115 HB3 -0.03 0.13 0.10 -0.04 1.80 1.95 3hliD1 ARG 115 HG2 -0.03 0.02 0.06 -0.04 1.67 1.67 3hliD1 ARG 115 HG3 -0.03 0.05 0.08 -0.04 1.67 1.73 3hliD1 ARG 115 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 3hliD1 ARG 115 HD3 -0.02 -0.08 0.14 -0.04 3.22 3.22 3hliD1 MET 116 H -0.04 0.55 0.22 -0.55 8.47 8.65 3hliD1 MET 116 HA 0.00 -0.02 0.36 -0.75 4.52 4.10 3hliD1 MET 116 HB2 -0.08 0.06 0.01 -0.04 2.15 2.10 3hliD1 MET 116 HB3 -0.12 0.07 -0.12 -0.04 2.03 1.82 3hliD1 MET 116 HG2 -0.11 -0.10 -0.74 -0.04 2.63 1.63 3hliD1 MET 116 HG3 -0.16 0.28 -0.25 -0.04 2.56 2.39 3hliD1 MET 116 HE3 -0.50 0.02 -0.09 -0.04 2.10 1.49 3hliD1 GLN 117 H 0.20 0.07 0.05 -0.55 8.47 8.24 3hliD1 GLN 117 HA 0.05 0.16 0.58 -0.75 4.36 4.39 3hliD1 GLN 117 HB2 0.24 -0.16 -0.00 -0.04 2.15 2.18 3hliD1 GLN 117 HB3 0.11 0.31 -0.10 -0.04 2.02 2.30 3hliD1 GLN 117 HG2 0.07 -0.04 -0.23 -0.04 2.40 2.15 3hliD1 GLN 117 HG3 0.11 -0.08 -0.18 -0.04 2.39 2.20 3hliD1 GLN 117 HE21 0.20 0.19 0.16 -0.04 6.97 7.48 3hliD1 GLN 117 HE22 0.21 0.54 0.04 -0.04 7.69 8.45 3hliD1 GLY 118 H 0.03 0.71 -0.07 -0.55 8.43 8.56 3hliD1 GLY 118 HA2 -0.01 -0.10 0.28 -0.51 4.01 3.67 3hliD1 GLY 118 HA3 -0.00 0.30 0.25 -0.51 4.01 4.05 3hliD1 CYS 119 H -0.02 0.42 0.16 -0.55 8.50 8.51 3hliD1 CYS 119 HA -0.01 0.23 1.03 -0.75 4.58 5.08 3hliD1 CYS 119 HB2 -0.03 -0.04 0.04 -0.04 2.97 2.90 3hliD1 CYS 119 HB3 -0.01 0.02 -0.01 -0.04 2.97 2.93 3hliD1 ASN 120 H -0.05 0.60 0.27 -0.55 8.53 8.81 3hliD1 ASN 120 HA -0.02 0.15 0.90 -0.75 4.76 5.03 3hliD1 ASN 120 HB2 -0.14 -0.03 -0.05 -0.04 2.88 2.62 3hliD1 ASN 120 HB3 -0.09 0.06 0.13 -0.04 2.79 2.85 3hliD1 ASN 120 HD21 0.14 -0.01 -0.02 -0.04 7.03 7.10 3hliD1 ASN 120 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 3hliD1 ASP 121 H -0.03 0.21 0.31 -0.55 8.40 8.35 3hliD1 ASP 121 HA 0.01 0.07 0.77 -0.75 4.63 4.72 3hliD1 ASP 121 HB2 0.02 0.03 -0.20 -0.04 2.71 2.51 3hliD1 ASP 121 HB3 0.01 0.08 0.08 -0.04 2.70 2.82 3hliD1 CYS 122 H 0.02 0.31 0.24 -0.55 8.50 8.52 3hliD1 CYS 122 HA 0.01 0.28 0.82 -0.75 4.58 4.94 3hliD1 CYS 122 HB2 -0.12 -0.03 -0.11 -0.04 2.97 2.68 3hliD1 CYS 122 HB3 -0.04 0.02 -0.23 -0.04 2.97 2.67 3hliD1 ALA 123 H 0.03 0.62 0.28 -0.55 8.40 8.78 3hliD1 ALA 123 HA 0.11 0.11 0.84 -0.75 4.34 4.64 3hliD1 ALA 123 HB3 0.10 0.06 -0.08 -0.04 1.41 1.45 3hliD1 PHE 124 H 0.27 0.13 0.22 -0.55 8.34 8.41 3hliD1 PHE 124 HA 0.00 0.23 0.76 -0.75 4.62 4.85 3hliD1 PHE 124 HB2 0.15 -0.10 0.20 -0.04 3.15 3.36 3hliD1 PHE 124 HB3 -0.20 0.12 -0.03 -0.04 3.06 2.92 3hliD1 PHE 124 HD2 -0.10 0.02 -0.28 -0.04 7.28 6.88 3hliD1 PHE 124 HE2 -0.19 0.09 -0.25 -0.04 7.38 6.99 3hliD1 PHE 124 HZ -1.39 -0.01 -0.10 -0.04 7.32 5.79 3hliD1 ASP 125 H 0.28 0.51 0.32 -0.55 8.40 8.95 3hliD1 ASP 125 HA 0.29 0.23 0.80 -0.75 4.63 5.20 3hliD1 ASP 125 HB2 0.28 -0.02 0.16 -0.04 2.71 3.08 3hliD1 ASP 125 HB3 0.29 0.09 0.05 -0.04 2.70 3.08 3hliD1 TYR 126 H 0.56 0.22 0.12 -0.55 8.29 8.64 3hliD1 TYR 126 HA 0.11 0.11 0.42 -0.75 4.56 4.45 3hliD1 TYR 126 HB2 -0.13 0.17 0.15 -0.04 3.06 3.20 3hliD1 TYR 126 HB3 -0.06 0.04 0.14 -0.04 2.98 3.06 3hliD1 TYR 126 HD2 -0.16 0.00 -0.06 -0.04 7.15 6.89 3hliD1 TYR 126 HE2 -0.09 0.02 -0.15 -0.04 6.85 6.59 3hliD1 GLU 127 H 0.16 -0.04 -0.39 -0.55 8.60 7.79 3hliD1 GLU 127 HA 0.07 0.27 0.73 -0.75 4.29 4.60 3hliD1 GLU 127 HB2 0.08 -0.12 0.02 -0.04 2.09 2.02 3hliD1 GLU 127 HB3 0.04 0.04 0.14 -0.04 1.99 2.17 3hliD1 GLU 127 HG2 0.10 0.12 -0.05 -0.04 2.34 2.46 3hliD1 GLU 127 HG3 0.16 -0.07 0.01 -0.04 2.34 2.39 3hliD1 GLY 128 H -0.28 0.41 -0.26 -0.55 8.43 7.76 3hliD1 GLY 128 HA2 -1.16 0.03 0.27 -0.51 4.01 2.64 3hliD1 GLY 128 HA3 -0.22 0.17 0.63 -0.51 4.01 4.07 3hliD1 ASN 129 H -0.04 -0.04 -0.16 -0.55 8.53 7.74 3hliD1 ASN 129 HA -0.20 0.24 0.70 -0.75 4.76 4.74 3hliD1 ASN 129 HB2 -0.04 -0.05 0.04 -0.04 2.88 2.78 3hliD1 ASN 129 HB3 -0.54 0.03 -0.07 -0.04 2.79 2.16 3hliD1 ASN 129 HD21 -0.02 0.09 -0.02 -0.04 7.03 7.05 3hliD1 ASN 129 HD22 0.08 -0.02 -0.06 -0.04 7.74 7.70 3hliD1 LEU 130 H -0.30 0.69 0.25 -0.55 8.37 8.47 3hliD1 LEU 130 HA -0.30 0.20 0.90 -0.75 4.35 4.40 3hliD1 LEU 130 HB2 -0.67 0.05 -0.05 -0.04 1.64 0.93 3hliD1 LEU 130 HB3 -0.17 -0.04 0.16 -0.04 1.64 1.55 3hliD1 LEU 130 HG -0.28 0.03 -0.39 -0.04 1.64 0.95 3hliD1 LEU 130 HD13 -1.22 0.01 -0.32 -0.04 0.93 -0.64 3hliD1 LEU 130 HD23 -0.33 -0.00 -0.16 -0.04 0.89 0.36 3hliD1 TRP 131 H 0.14 0.74 0.30 -0.55 7.97 8.60 3hliD1 TRP 131 HA -0.05 0.25 0.91 -0.75 4.62 4.97 3hliD1 TRP 131 HB2 -0.08 0.01 0.11 -0.04 3.23 3.23 3hliD1 TRP 131 HB3 -0.09 0.04 -0.01 -0.04 3.23 3.13 3hliD1 TRP 131 HD1 -0.05 0.22 0.00 -0.04 7.22 7.35 3hliD1 TRP 131 HE1 -0.05 -0.10 -0.09 -0.04 10.20 9.92 3hliD1 TRP 131 HE3 -0.13 0.10 -0.14 -0.04 7.59 7.39 3hliD1 TRP 131 HZ2 -0.05 0.02 -0.09 -0.04 7.44 7.27 3hliD1 TRP 131 HZ3 -0.14 0.06 -0.23 -0.04 7.13 6.78 3hliD1 TRP 131 HH2 -0.07 -0.01 -0.15 -0.04 7.19 6.91 3hliD1 ILE 132 H 0.11 0.71 0.36 -0.55 8.25 8.88 3hliD1 ILE 132 HA 0.03 0.27 1.18 -0.75 4.18 4.91 3hliD1 ILE 132 HB 0.14 -0.12 -0.04 -0.04 1.89 1.83 3hliD1 ILE 132 HG12 -0.05 0.02 -0.33 -0.04 1.49 1.08 3hliD1 ILE 132 HG13 -0.04 -0.11 -0.74 -0.04 1.21 0.28 3hliD1 ILE 132 HG23 0.02 0.06 -0.17 -0.04 0.93 0.80 3hliD1 ILE 132 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.56 3hliD1 THR 133 H -0.01 0.57 0.34 -0.55 8.28 8.63 3hliD1 THR 133 HA -0.08 0.17 0.91 -0.75 4.39 4.63 3hliD1 THR 133 HB -0.16 0.08 -0.19 -0.04 4.32 4.01 3hliD1 THR 133 HG23 -0.11 0.01 -0.24 -0.04 1.22 0.83 3hliD1 ALA 134 H -0.11 0.67 0.22 -0.55 8.40 8.63 3hliD1 ALA 134 HA -0.03 0.16 1.01 -0.75 4.34 4.72 3hliD1 ALA 134 HB3 0.12 -0.02 -0.13 -0.04 1.41 1.34 3hliD1 PRO 135 HA -0.32 -0.02 0.75 -0.51 4.44 4.34 3hliD1 PRO 135 HB2 -1.71 -0.14 0.05 -0.04 2.28 0.44 3hliD1 PRO 135 HB3 -0.86 0.20 0.07 -0.04 2.02 1.39 3hliD1 PRO 135 HG2 -0.50 -0.00 -0.05 -0.04 2.03 1.44 3hliD1 PRO 135 HG3 -0.69 0.09 0.01 -0.04 2.03 1.40 3hliD1 PRO 135 HD2 -0.17 0.09 0.06 -0.04 3.68 3.62 3hliD1 PRO 135 HD3 -0.25 0.13 -0.14 -0.04 3.65 3.34 3hliD1 ALA 136 H -0.10 0.29 -0.11 -0.55 8.40 7.94 3hliD1 ALA 136 HA 0.07 0.01 0.81 -0.75 4.34 4.47 3hliD1 ALA 136 HB3 0.02 -0.03 0.17 -0.04 1.41 1.53 3hliD1 GLY 137 H 0.14 0.47 0.27 -0.55 8.43 8.76 3hliD1 GLY 137 HA2 0.08 0.09 0.50 -0.51 4.01 4.17 3hliD1 GLY 137 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 3hliD1 GLU 138 H -0.07 0.02 0.10 -0.55 8.60 8.11 3hliD1 GLU 138 HA -0.01 0.18 0.44 -0.75 4.29 4.15 3hliD1 GLU 138 HB2 -0.06 -0.07 0.07 -0.04 2.09 1.99 3hliD1 GLU 138 HB3 -0.05 0.07 0.05 -0.04 1.99 2.03 3hliD1 GLU 138 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.30 3hliD1 GLU 138 HG3 -0.08 -0.08 0.08 -0.04 2.34 2.22 3hliD1 VAL 139 H -0.03 0.49 0.14 -0.55 8.24 8.28 3hliD1 VAL 139 HA -0.05 0.06 0.32 -0.75 4.13 3.70 3hliD1 VAL 139 HB -0.06 0.09 0.08 -0.04 2.12 2.19 3hliD1 VAL 139 HG13 -0.04 -0.03 -0.65 -0.04 0.97 0.21 3hliD1 VAL 139 HG23 -0.06 0.06 -0.04 -0.04 0.95 0.87 3hliD1 ALA 140 H -0.11 0.48 0.26 -0.55 8.40 8.48 3hliD1 ALA 140 HA -0.32 0.11 0.35 -0.75 4.34 3.72 3hliD1 ALA 140 HB3 -0.51 -0.01 0.06 -0.04 1.41 0.90 3hliD1 PRO 141 HA -1.01 0.05 0.31 -0.51 4.44 3.29 3hliD1 PRO 141 HB2 -0.08 -0.01 0.10 -0.04 2.28 2.25 3hliD1 PRO 141 HB3 -0.32 0.03 0.10 -0.04 2.02 1.78 3hliD1 PRO 141 HG2 -0.10 0.01 -0.04 -0.04 2.03 1.86 3hliD1 PRO 141 HG3 -0.05 -0.01 0.06 -0.04 2.03 1.99 3hliD1 PRO 141 HD2 -0.13 0.12 0.32 -0.04 3.68 3.94 3hliD1 PRO 141 HD3 -0.16 0.05 0.17 -0.04 3.65 3.66 3hliD1 ALA 142 H -0.16 0.44 0.01 -0.55 8.40 8.14 3hliD1 ALA 142 HA -0.07 -0.07 0.39 -0.75 4.34 3.84 3hliD1 ALA 142 HB3 -0.07 0.07 -0.04 -0.04 1.41 1.32 3hliD1 ASP 143 H -0.03 0.00 0.15 -0.55 8.40 7.97 3hliD1 ASP 143 HA 0.00 0.05 0.44 -0.75 4.63 4.37 3hliD1 ASP 143 HB2 -0.01 -0.05 0.07 -0.04 2.71 2.68 3hliD1 ASP 143 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 3hliD1 ALA 144 H 0.02 0.07 0.17 -0.55 8.40 8.11 3hliD1 ALA 144 HA 0.02 0.13 0.47 -0.75 4.34 4.20 3hliD1 ALA 144 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 3hliD1 THR 145 H 0.06 0.31 0.31 -0.55 8.28 8.41 3hliD1 THR 145 HA 0.09 0.08 0.57 -0.75 4.39 4.38 3hliD1 THR 145 HB 0.04 0.12 -0.20 -0.04 4.32 4.23 3hliD1 THR 145 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 3hliD1 ALA 146 H 0.21 0.21 0.24 -0.55 8.40 8.50 3hliD1 ALA 146 HA 0.20 0.26 0.88 -0.75 4.34 4.92 3hliD1 ALA 146 HB3 0.26 0.00 -0.03 -0.04 1.41 1.60 3hliD1 SER 147 H -0.10 0.43 0.21 -0.55 8.46 8.45 3hliD1 SER 147 HA -0.49 0.12 0.97 -0.75 4.49 4.34 3hliD1 SER 147 HB2 -0.47 0.15 0.54 -0.04 3.95 4.13 3hliD1 SER 147 HB3 -1.53 -0.04 0.12 -0.04 3.93 2.44 3hliD1 MET 148 H 0.09 0.11 -0.27 -0.55 8.47 7.84 3hliD1 MET 148 HA 0.01 0.15 0.38 -0.75 4.52 4.30 3hliD1 MET 148 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 3hliD1 MET 148 HB3 -0.11 0.05 -0.02 -0.04 2.03 1.91 3hliD1 MET 148 HG2 -0.35 -0.08 -0.04 -0.04 2.63 2.12 3hliD1 MET 148 HG3 -0.34 0.01 -0.02 -0.04 2.56 2.17 3hliD1 MET 148 HE3 -1.11 0.00 -0.04 -0.04 2.10 0.91 3hliD1 GLN 149 H 0.00 -0.05 -0.13 -0.55 8.47 7.75 3hliD1 GLN 149 HA 0.00 0.24 0.82 -0.75 4.36 4.67 3hliD1 GLN 149 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 3hliD1 GLN 149 HB3 0.04 -0.09 0.14 -0.04 2.02 2.07 3hliD1 GLN 149 HG2 0.03 0.01 -0.27 -0.04 2.40 2.13 3hliD1 GLN 149 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 3hliD1 GLN 149 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 3hliD1 GLN 149 HE22 0.04 -0.00 -0.09 -0.04 7.69 7.60 3hliD1 GLU 150 H 0.05 0.02 0.11 -0.55 8.60 8.22 3hliD1 GLU 150 HA 0.06 0.11 0.56 -0.75 4.29 4.27 3hliD1 GLU 150 HB2 0.37 0.01 0.10 -0.04 2.09 2.53 3hliD1 GLU 150 HB3 0.32 0.03 -0.04 -0.04 1.99 2.26 3hliD1 GLU 150 HG2 0.13 -0.06 0.04 -0.04 2.34 2.40 3hliD1 GLU 150 HG3 0.17 0.03 0.01 -0.04 2.34 2.51 3hliD1 LYS 151 H 0.04 0.14 0.06 -0.55 8.42 8.10 3hliD1 LYS 151 HA -0.10 0.26 0.48 -0.75 4.32 4.20 3hliD1 LYS 151 HB2 -0.01 -0.06 0.15 -0.04 1.87 1.91 3hliD1 LYS 151 HB3 -0.06 0.15 -0.16 -0.04 1.79 1.69 3hliD1 LYS 151 HG2 -0.01 -0.01 -0.24 -0.04 1.46 1.16 3hliD1 LYS 151 HG3 0.00 0.03 -0.06 -0.04 1.46 1.39 3hliD1 LYS 151 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3hliD1 LYS 151 HD3 -0.05 0.16 0.03 -0.04 1.68 1.78 3hliD1 LYS 151 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 3hliD1 LYS 151 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3hliD1 PHE 152 H -0.52 0.33 0.06 -0.55 8.34 7.66 3hliD1 PHE 152 HA -0.03 0.11 0.90 -0.75 4.62 4.84 3hliD1 PHE 152 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.19 3hliD1 PHE 152 HB3 -0.01 -0.03 -0.16 -0.04 3.06 2.82 3hliD1 PHE 152 HD2 -0.01 -0.02 -0.27 -0.04 7.28 6.94 3hliD1 PHE 152 HE2 0.00 0.01 -0.36 -0.04 7.38 7.00 3hliD1 PHE 152 HZ 0.02 -0.07 -0.40 -0.04 7.32 6.83 3hliD1 GLY 153 H -0.20 0.51 0.26 -0.55 8.43 8.45 3hliD1 GLY 153 HA2 -0.09 0.29 0.64 -0.51 4.01 4.34 3hliD1 GLY 153 HA3 -0.13 -0.06 0.39 -0.51 4.01 3.70 3hliD1 SER 154 H -0.07 0.68 0.35 -0.55 8.46 8.88 3hliD1 SER 154 HA -0.01 0.12 1.05 -0.75 4.49 4.89 3hliD1 SER 154 HB2 -0.32 -0.01 0.06 -0.04 3.95 3.64 3hliD1 SER 154 HB3 -0.34 0.04 0.21 -0.04 3.93 3.79 3hliD1 ILE 155 H -0.18 0.66 0.31 -0.55 8.25 8.49 3hliD1 ILE 155 HA -0.12 0.31 1.03 -0.75 4.18 4.65 3hliD1 ILE 155 HB -0.04 -0.13 0.01 -0.04 1.89 1.68 3hliD1 ILE 155 HG12 0.08 -0.05 -0.44 -0.04 1.49 1.04 3hliD1 ILE 155 HG13 0.01 -0.00 -0.23 -0.04 1.21 0.95 3hliD1 ILE 155 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 3hliD1 ILE 155 HD13 -0.32 0.05 -0.19 -0.04 0.88 0.38 3hliD1 TYR 156 H 0.07 0.69 0.34 -0.55 8.29 8.84 3hliD1 TYR 156 HA -0.03 0.22 1.21 -0.75 4.56 5.21 3hliD1 TYR 156 HB2 -0.04 -0.02 -0.06 -0.04 3.06 2.89 3hliD1 TYR 156 HB3 -0.04 -0.05 -0.12 -0.04 2.98 2.73 3hliD1 TYR 156 HD2 -0.03 -0.01 -0.41 -0.04 7.15 6.66 3hliD1 TYR 156 HE2 -0.02 0.05 -0.14 -0.04 6.85 6.69 3hliD1 CYS 157 H 0.02 0.60 0.29 -0.55 8.50 8.87 3hliD1 CYS 157 HA -0.47 0.32 0.90 -0.75 4.58 4.59 3hliD1 CYS 157 HB2 -0.82 0.03 -0.05 -0.04 2.97 2.10 3hliD1 CYS 157 HB3 -0.40 -0.00 0.17 -0.04 2.97 2.70 3hliD1 PHE 158 H -0.16 0.76 0.23 -0.55 8.34 8.62 3hliD1 PHE 158 HA -0.15 0.32 0.95 -0.75 4.62 4.98 3hliD1 PHE 158 HB2 -0.14 -0.03 0.02 -0.04 3.15 2.96 3hliD1 PHE 158 HB3 -0.20 -0.06 0.20 -0.04 3.06 2.97 3hliD1 PHE 158 HD2 -0.08 -0.05 -0.19 -0.04 7.28 6.92 3hliD1 PHE 158 HE2 0.11 0.08 -0.17 -0.04 7.38 7.36 3hliD1 PHE 158 HZ 0.06 0.02 -0.07 -0.04 7.32 7.30 3hliD1 THR 159 H -0.36 0.55 0.21 -0.55 8.28 8.13 3hliD1 THR 159 HA -0.35 0.06 0.54 -0.75 4.39 3.89 3hliD1 THR 159 HB -0.21 -0.05 0.13 -0.04 4.32 4.16 3hliD1 THR 159 HG23 -0.23 0.06 -0.09 -0.04 1.22 0.92 3hliD1 THR 160 H -0.20 0.15 0.12 -0.55 8.28 7.79 3hliD1 THR 160 HA -0.20 0.18 0.43 -0.75 4.39 4.04 3hliD1 THR 160 HB -0.08 0.05 0.10 -0.04 4.32 4.35 3hliD1 THR 160 HG23 -0.10 0.05 -0.01 -0.04 1.22 1.12 3hliD1 ASP 161 H -0.19 -0.05 -0.32 -0.55 8.40 7.29 3hliD1 ASP 161 HA -0.08 0.18 0.53 -0.75 4.63 4.50 3hliD1 ASP 161 HB2 -0.11 -0.10 -0.02 -0.04 2.71 2.44 3hliD1 ASP 161 HB3 -0.07 0.07 0.07 -0.04 2.70 2.73 3hliD1 GLY 162 H -0.39 0.36 -0.53 -0.55 8.43 7.32 3hliD1 GLY 162 HA2 -0.40 0.08 0.19 -0.51 4.01 3.37 3hliD1 GLY 162 HA3 -0.07 0.17 0.60 -0.51 4.01 4.21 3hliD1 GLN 163 H -0.23 -0.09 -0.11 -0.55 8.47 7.49 3hliD1 GLN 163 HA 0.00 0.24 0.75 -0.75 4.36 4.60 3hliD1 GLN 163 HB2 -0.10 -0.11 0.04 -0.04 2.15 1.95 3hliD1 GLN 163 HB3 -0.04 0.02 -0.06 -0.04 2.02 1.90 3hliD1 GLN 163 HG2 -0.03 0.11 -0.14 -0.04 2.40 2.30 3hliD1 GLN 163 HG3 -0.07 -0.04 -0.15 -0.04 2.39 2.09 3hliD1 GLN 163 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 3hliD1 GLN 163 HE22 -0.05 -0.05 -0.05 -0.04 7.69 7.50 3hliD1 MET 164 H 0.05 0.23 0.11 -0.55 8.47 8.32 3hliD1 MET 164 HA 0.13 0.17 0.82 -0.75 4.52 4.89 3hliD1 MET 164 HB2 0.08 0.09 -0.03 -0.04 2.15 2.25 3hliD1 MET 164 HB3 -0.01 -0.01 0.23 -0.04 2.03 2.21 3hliD1 MET 164 HG2 -0.29 0.06 -0.15 -0.04 2.63 2.21 3hliD1 MET 164 HG3 -0.22 -0.09 -0.23 -0.04 2.56 1.98 3hliD1 MET 164 HE3 -0.35 0.01 -0.12 -0.04 2.10 1.60 3hliD1 ILE 165 H 0.01 0.69 0.19 -0.55 8.25 8.59 3hliD1 ILE 165 HA 0.06 0.03 1.01 -0.75 4.18 4.53 3hliD1 ILE 165 HB -0.05 0.01 0.14 -0.04 1.89 1.95 3hliD1 ILE 165 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 3hliD1 ILE 165 HG13 -0.03 -0.13 -0.31 -0.04 1.21 0.70 3hliD1 ILE 165 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 3hliD1 ILE 165 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.74 3hliD1 GLN 166 H 0.10 0.11 0.17 -0.55 8.47 8.31 3hliD1 GLN 166 HA -0.10 0.18 0.76 -0.75 4.36 4.44 3hliD1 GLN 166 HB2 0.10 -0.08 0.12 -0.04 2.15 2.25 3hliD1 GLN 166 HB3 -0.01 -0.00 0.18 -0.04 2.02 2.14 3hliD1 GLN 166 HG2 -0.19 0.08 -0.03 -0.04 2.40 2.22 3hliD1 GLN 166 HG3 -0.64 0.01 0.02 -0.04 2.39 1.73 3hliD1 GLN 166 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 3hliD1 GLN 166 HE22 -0.15 -0.02 -0.05 -0.04 7.69 7.43 3hliD1 VAL 167 H -0.04 0.38 0.30 -0.55 8.24 8.33 3hliD1 VAL 167 HA -0.00 0.16 0.67 -0.75 4.13 4.20 3hliD1 VAL 167 HB 0.03 -0.02 -0.02 -0.04 2.12 2.08 3hliD1 VAL 167 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 3hliD1 VAL 167 HG23 0.09 -0.00 -0.27 -0.04 0.95 0.72 3hliD1 ASP 168 H -0.08 0.36 0.15 -0.55 8.40 8.28 3hliD1 ASP 168 HA -0.03 0.11 0.31 -0.75 4.63 4.26 3hliD1 ASP 168 HB2 -0.01 0.09 -0.26 -0.04 2.71 2.49 3hliD1 ASP 168 HB3 0.15 -0.05 -0.13 -0.04 2.70 2.64 3hliD1 THR 169 H -0.11 0.29 0.14 -0.55 8.28 8.05 3hliD1 THR 169 HA 0.00 0.19 0.67 -0.75 4.39 4.50 3hliD1 THR 169 HB -0.07 0.03 -0.24 -0.04 4.32 4.00 3hliD1 THR 169 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.97 3hliD1 ALA 170 H -0.05 0.18 -0.00 -0.55 8.40 7.98 3hliD1 ALA 170 HA -0.07 0.33 0.24 -0.75 4.34 4.09 3hliD1 ALA 170 HB3 -0.20 0.04 0.08 -0.04 1.41 1.29 3hliD1 PHE 171 H 0.00 0.51 -0.21 -0.55 8.34 8.09 3hliD1 PHE 171 HA -0.18 0.18 0.63 -0.75 4.62 4.49 3hliD1 PHE 171 HB2 -0.17 0.07 -0.22 -0.04 3.15 2.79 3hliD1 PHE 171 HB3 -0.14 -0.02 -0.29 -0.04 3.06 2.57 3hliD1 PHE 171 HD2 -0.25 -0.01 -0.26 -0.04 7.28 6.72 3hliD1 PHE 171 HE2 -1.11 -0.04 -0.20 -0.04 7.38 5.98 3hliD1 PHE 171 HZ -0.41 -0.03 -0.18 -0.04 7.32 6.66 3hliD1 GLN 172 H 0.16 0.18 -0.02 -0.55 8.47 8.25 3hliD1 GLN 172 HA -0.03 0.26 0.72 -0.75 4.36 4.56 3hliD1 GLN 172 HB2 0.05 -0.04 0.00 -0.04 2.15 2.12 3hliD1 GLN 172 HB3 0.10 -0.09 0.17 -0.04 2.02 2.16 3hliD1 GLN 172 HG2 0.04 0.09 -0.12 -0.04 2.40 2.37 3hliD1 GLN 172 HG3 -0.00 0.02 -0.42 -0.04 2.39 1.95 3hliD1 GLN 172 HE21 0.02 -0.10 0.02 -0.04 6.97 6.88 3hliD1 GLN 172 HE22 0.01 0.40 0.13 -0.04 7.69 8.18 3hliD1 PHE 173 H -0.07 0.17 0.01 -0.55 8.34 7.90 3hliD1 PHE 173 HA -0.11 -0.01 0.34 -0.75 4.62 4.08 3hliD1 PHE 173 HB2 -0.10 0.05 -0.52 -0.04 3.15 2.54 3hliD1 PHE 173 HB3 -0.07 0.03 0.21 -0.04 3.06 3.20 3hliD1 PHE 173 HD2 -0.10 -0.12 -0.16 -0.04 7.28 6.87 3hliD1 PHE 173 HE2 -0.08 -0.03 -0.07 -0.04 7.38 7.16 3hliD1 PHE 173 HZ -0.07 0.01 -0.07 -0.04 7.32 7.15 3hliD1 PRO 174 HA -0.20 0.34 0.57 -0.51 4.44 4.65 3hliD1 PRO 174 HB2 -0.33 0.03 -0.09 -0.04 2.28 1.84 3hliD1 PRO 174 HB3 -0.66 -0.01 -0.13 -0.04 2.02 1.18 3hliD1 PRO 174 HG2 -0.25 -0.05 -0.12 -0.04 2.03 1.57 3hliD1 PRO 174 HG3 -0.17 0.09 -0.26 -0.04 2.03 1.65 3hliD1 PRO 174 HD2 -0.28 0.02 0.17 -0.04 3.68 3.55 3hliD1 PRO 174 HD3 -0.05 0.04 -0.20 -0.04 3.65 3.39 3hliD1 ASN 175 H -0.07 0.56 0.27 -0.55 8.53 8.74 3hliD1 ASN 175 HA -0.06 0.08 0.91 -0.75 4.76 4.94 3hliD1 ASN 175 HB2 0.19 0.08 -0.08 -0.04 2.88 3.03 3hliD1 ASN 175 HB3 0.07 -0.03 0.29 -0.04 2.79 3.08 3hliD1 ASN 175 HD21 0.14 -0.04 0.01 -0.04 7.03 7.10 3hliD1 ASN 175 HD22 0.24 0.04 -0.00 -0.04 7.74 7.97 3hliD1 GLY 176 H 0.02 0.28 0.18 -0.55 8.43 8.37 3hliD1 GLY 176 HA2 0.01 -0.03 0.53 -0.51 4.01 4.01 3hliD1 GLY 176 HA3 0.01 0.26 0.48 -0.51 4.01 4.25 3hliD1 ILE 177 H -0.01 0.27 0.27 -0.55 8.25 8.23 3hliD1 ILE 177 HA -0.08 0.31 0.73 -0.75 4.18 4.39 3hliD1 ILE 177 HB -0.05 0.08 -0.30 -0.04 1.89 1.58 3hliD1 ILE 177 HG12 -0.01 -0.06 -0.17 -0.04 1.49 1.21 3hliD1 ILE 177 HG13 -0.08 0.20 0.06 -0.04 1.21 1.35 3hliD1 ILE 177 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 3hliD1 ILE 177 HD13 0.05 -0.01 -0.35 -0.04 0.88 0.52 3hliD1 ALA 178 H -0.12 0.60 0.33 -0.55 8.40 8.67 3hliD1 ALA 178 HA 0.02 0.11 0.62 -0.75 4.34 4.33 3hliD1 ALA 178 HB3 -0.14 0.03 -0.14 -0.04 1.41 1.12 3hliD1 VAL 179 H 0.10 0.23 0.19 -0.55 8.24 8.20 3hliD1 VAL 179 HA -0.24 0.31 1.17 -0.75 4.13 4.61 3hliD1 VAL 179 HB -0.09 0.04 0.07 -0.04 2.12 2.09 3hliD1 VAL 179 HG13 -0.63 -0.02 -0.16 -0.04 0.97 0.12 3hliD1 VAL 179 HG23 -0.22 -0.02 -0.25 -0.04 0.95 0.42 3hliD1 ARG 180 H -0.33 0.75 0.38 -0.55 8.46 8.70 3hliD1 ARG 180 HA -0.70 0.14 0.86 -0.75 4.34 3.88 3hliD1 ARG 180 HB2 -0.52 0.04 0.01 -0.04 1.90 1.39 3hliD1 ARG 180 HB3 -0.33 -0.09 0.18 -0.04 1.80 1.52 3hliD1 ARG 180 HG2 -0.12 0.06 -0.20 -0.04 1.67 1.37 3hliD1 ARG 180 HG3 -0.53 0.01 0.05 -0.04 1.67 1.17 3hliD1 ARG 180 HD2 -0.06 0.08 -0.01 -0.04 3.22 3.19 3hliD1 ARG 180 HD3 -0.12 -0.06 -0.06 -0.04 3.22 2.94 3hliD1 HIS 181 H -0.19 0.22 0.16 -0.55 8.41 8.06 3hliD1 HIS 181 HA -0.06 0.07 1.01 -0.75 4.63 4.89 3hliD1 HIS 181 HB2 -0.17 0.04 -0.01 -0.04 3.26 3.08 3hliD1 HIS 181 HB3 -0.05 -0.01 -0.21 -0.04 3.20 2.89 3hliD1 HIS 181 HD2 -0.08 0.11 -0.48 -0.04 6.97 6.48 3hliD1 HIS 181 HE1 -0.44 0.13 0.04 -0.04 7.75 7.44 3hliD1 MET 182 H 0.09 0.72 0.17 -0.55 8.47 8.90 3hliD1 MET 182 HA -0.04 0.14 0.50 -0.75 4.52 4.36 3hliD1 MET 182 HB2 0.01 -0.19 0.10 -0.04 2.15 2.04 3hliD1 MET 182 HB3 -0.06 -0.08 0.14 -0.04 2.03 2.00 3hliD1 MET 182 HG2 -0.03 0.15 -0.05 -0.04 2.63 2.66 3hliD1 MET 182 HG3 -0.09 0.02 -0.00 -0.04 2.56 2.45 3hliD1 MET 182 HE3 -0.21 -0.00 0.02 -0.04 2.10 1.86 3hliD1 ASN 183 H -0.02 0.17 0.16 -0.55 8.53 8.29 3hliD1 ASN 183 HA 0.02 0.15 0.37 -0.75 4.76 4.55 3hliD1 ASN 183 HB2 -0.00 0.03 0.15 -0.04 2.88 3.02 3hliD1 ASN 183 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.80 3hliD1 ASN 183 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 3hliD1 ASN 183 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 3hliD1 ASP 184 H 0.01 -0.00 -0.29 -0.55 8.40 7.57 3hliD1 ASP 184 HA 0.02 0.20 0.58 -0.75 4.63 4.68 3hliD1 ASP 184 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 3hliD1 ASP 184 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 3hliD1 GLY 185 H 0.08 0.50 -0.50 -0.55 8.43 7.97 3hliD1 GLY 185 HA2 0.22 0.05 0.21 -0.51 4.01 3.98 3hliD1 GLY 185 HA3 0.12 0.19 0.67 -0.51 4.01 4.47 3hliD1 ARG 186 H 0.09 -0.03 -0.20 -0.55 8.46 7.76 3hliD1 ARG 186 HA 0.14 0.17 0.52 -0.75 4.34 4.41 3hliD1 ARG 186 HB2 0.05 0.01 -0.00 -0.04 1.90 1.93 3hliD1 ARG 186 HB3 0.04 -0.12 0.04 -0.04 1.80 1.73 3hliD1 ARG 186 HG2 0.07 0.28 -0.21 -0.04 1.67 1.77 3hliD1 ARG 186 HG3 0.07 -0.02 0.01 -0.04 1.67 1.70 3hliD1 ARG 186 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 3hliD1 ARG 186 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 3hliD1 PRO 187 HA -0.23 0.01 0.44 -0.51 4.44 4.16 3hliD1 PRO 187 HB2 0.05 0.07 0.00 -0.04 2.28 2.36 3hliD1 PRO 187 HB3 -0.06 -0.00 0.02 -0.04 2.02 1.94 3hliD1 PRO 187 HG2 0.18 -0.02 0.04 -0.04 2.03 2.18 3hliD1 PRO 187 HG3 0.29 -0.13 0.11 -0.04 2.03 2.25 3hliD1 PRO 187 HD2 0.12 0.13 0.16 -0.04 3.68 4.05 3hliD1 PRO 187 HD3 0.19 0.23 0.25 -0.04 3.65 4.28 3hliD1 TYR 188 H -0.17 0.58 0.50 -0.55 8.29 8.66 3hliD1 TYR 188 HA -0.08 0.24 1.03 -0.75 4.56 5.00 3hliD1 TYR 188 HB2 -0.07 -0.08 -0.09 -0.04 3.06 2.78 3hliD1 TYR 188 HB3 -0.16 0.08 -0.07 -0.04 2.98 2.80 3hliD1 TYR 188 HD2 -0.06 0.03 -0.03 -0.04 7.15 7.06 3hliD1 TYR 188 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 3hliD1 GLN 189 H -0.32 0.40 0.38 -0.55 8.47 8.38 3hliD1 GLN 189 HA -0.34 0.20 1.04 -0.75 4.36 4.51 3hliD1 GLN 189 HB2 -0.40 0.09 0.08 -0.04 2.15 1.88 3hliD1 GLN 189 HB3 -0.80 0.03 -0.10 -0.04 2.02 1.11 3hliD1 GLN 189 HG2 -0.53 -0.09 0.01 -0.04 2.40 1.74 3hliD1 GLN 189 HG3 -0.39 -0.07 -0.11 -0.04 2.39 1.78 3hliD1 GLN 189 HE21 -0.05 0.07 -0.07 -0.04 6.97 6.88 3hliD1 GLN 189 HE22 -0.97 -0.04 -0.11 -0.04 7.69 6.52 3hliD1 LEU 190 H -0.27 0.57 0.31 -0.55 8.37 8.43 3hliD1 LEU 190 HA -0.40 0.20 1.00 -0.75 4.35 4.40 3hliD1 LEU 190 HB2 -0.84 -0.06 -0.07 -0.04 1.64 0.64 3hliD1 LEU 190 HB3 -0.31 -0.03 0.03 -0.04 1.64 1.29 3hliD1 LEU 190 HG -0.22 0.08 -0.36 -0.04 1.64 1.09 3hliD1 LEU 190 HD13 -0.62 0.03 -0.07 -0.04 0.93 0.22 3hliD1 LEU 190 HD23 -0.52 -0.02 -0.20 -0.04 0.89 0.11 3hliD1 ILE 191 H -0.24 0.68 0.34 -0.55 8.25 8.49 3hliD1 ILE 191 HA -0.27 0.42 1.10 -0.75 4.18 4.68 3hliD1 ILE 191 HB -0.35 -0.11 -0.01 -0.04 1.89 1.37 3hliD1 ILE 191 HG12 -0.38 -0.05 -0.29 -0.04 1.49 0.73 3hliD1 ILE 191 HG13 -0.77 -0.01 -0.21 -0.04 1.21 0.18 3hliD1 ILE 191 HG23 -0.50 0.01 -0.25 -0.04 0.93 0.15 3hliD1 ILE 191 HD13 -1.24 0.04 -0.22 -0.04 0.88 -0.58 3hliD1 VAL 192 H -0.01 0.72 0.26 -0.55 8.24 8.66 3hliD1 VAL 192 HA -0.10 0.25 0.99 -0.75 4.13 4.52 3hliD1 VAL 192 HB 0.00 -0.05 -0.05 -0.04 2.12 1.98 3hliD1 VAL 192 HG13 -0.48 0.01 -0.30 -0.04 0.97 0.17 3hliD1 VAL 192 HG23 -0.04 -0.01 -0.33 -0.04 0.95 0.52 3hliD1 ALA 193 H -0.07 0.72 0.15 -0.55 8.40 8.66 3hliD1 ALA 193 HA 0.05 0.16 0.83 -0.75 4.34 4.62 3hliD1 ALA 193 HB3 0.02 -0.03 0.04 -0.04 1.41 1.39 3hliD1 GLU 194 H 0.19 0.72 0.24 -0.55 8.60 9.21 3hliD1 GLU 194 HA 0.07 0.10 0.58 -0.75 4.29 4.27 3hliD1 GLU 194 HB2 0.45 -0.04 -0.08 -0.04 2.09 2.37 3hliD1 GLU 194 HB3 0.44 -0.03 0.16 -0.04 1.99 2.53 3hliD1 GLU 194 HG2 0.23 0.04 -0.10 -0.04 2.34 2.46 3hliD1 GLU 194 HG3 0.24 -0.04 -0.22 -0.04 2.34 2.28 3hliD1 MET 195 H 0.14 0.51 0.07 -0.55 8.47 8.64 3hliD1 MET 195 HA 0.08 -0.07 0.26 -0.75 4.52 4.04 3hliD1 MET 195 HB2 0.12 0.04 0.10 -0.04 2.15 2.38 3hliD1 MET 195 HB3 0.06 0.03 0.17 -0.04 2.03 2.26 3hliD1 MET 195 HG2 -0.09 0.06 -0.52 -0.04 2.63 2.03 3hliD1 MET 195 HG3 0.01 -0.06 -0.50 -0.04 2.56 1.97 3hliD1 MET 195 HE3 -0.16 0.00 -0.14 -0.04 2.10 1.77 3hliD1 PRO 196 HA -0.03 0.33 0.60 -0.51 4.44 4.83 3hliD1 PRO 196 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 3hliD1 PRO 196 HB3 -0.08 -0.08 0.17 -0.04 2.02 1.99 3hliD1 PRO 196 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 3hliD1 PRO 196 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3hliD1 PRO 196 HD2 0.11 0.30 0.18 -0.04 3.68 4.23 3hliD1 PRO 196 HD3 -0.06 -0.00 0.16 -0.04 3.65 3.70 3hliD1 THR 197 H 0.09 0.15 -0.30 -0.55 8.28 7.67 3hliD1 THR 197 HA 0.05 0.12 0.55 -0.75 4.39 4.36 3hliD1 THR 197 HB 0.13 -0.03 0.12 -0.04 4.32 4.51 3hliD1 THR 197 HG23 0.13 -0.00 0.01 -0.04 1.22 1.32 3hliD1 LYS 198 H 0.06 0.44 -0.27 -0.55 8.42 8.09 3hliD1 LYS 198 HA 0.06 -0.04 0.38 -0.75 4.32 3.97 3hliD1 LYS 198 HB2 0.04 0.11 0.13 -0.04 1.87 2.11 3hliD1 LYS 198 HB3 0.06 0.11 0.29 -0.04 1.79 2.21 3hliD1 LYS 198 HG2 -0.02 0.08 -0.24 -0.04 1.46 1.23 3hliD1 LYS 198 HG3 -0.03 0.13 -0.00 -0.04 1.46 1.51 3hliD1 LYS 198 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 3hliD1 LYS 198 HD3 -0.01 0.04 0.13 -0.04 1.68 1.79 3hliD1 LYS 198 HE2 -0.40 -0.04 -0.35 -0.04 2.99 2.16 3hliD1 LYS 198 HE3 -0.57 -0.17 -0.43 -0.04 2.99 1.79 3hliD1 LYS 199 H 0.09 0.30 -0.04 -0.55 8.42 8.22 3hliD1 LYS 199 HA -0.12 0.29 1.14 -0.75 4.32 4.88 3hliD1 LYS 199 HB2 0.11 -0.08 -0.00 -0.04 1.87 1.85 3hliD1 LYS 199 HB3 -0.54 -0.04 -0.02 -0.04 1.79 1.15 3hliD1 LYS 199 HG2 -0.12 0.03 -0.05 -0.04 1.46 1.28 3hliD1 LYS 199 HG3 0.03 0.28 -0.35 -0.04 1.46 1.38 3hliD1 LYS 199 HD2 0.24 -0.07 -0.04 -0.04 1.69 1.77 3hliD1 LYS 199 HD3 -0.29 -0.06 -0.04 -0.04 1.68 1.24 3hliD1 LYS 199 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3hliD1 LYS 199 HE3 0.07 0.16 0.02 -0.04 2.99 3.20 3hliD1 LEU 200 H -0.26 0.64 0.32 -0.55 8.37 8.53 3hliD1 LEU 200 HA 0.02 0.19 0.89 -0.75 4.35 4.70 3hliD1 LEU 200 HB2 -0.03 -0.13 0.12 -0.04 1.64 1.55 3hliD1 LEU 200 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 3hliD1 LEU 200 HG -0.11 0.03 -0.37 -0.04 1.64 1.14 3hliD1 LEU 200 HD13 -0.45 -0.01 -0.25 -0.04 0.93 0.18 3hliD1 LEU 200 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.67 3hliD1 TRP 201 H 0.26 0.88 0.34 -0.55 7.97 8.90 3hliD1 TRP 201 HA -0.03 0.15 1.16 -0.75 4.62 5.15 3hliD1 TRP 201 HB2 0.00 -0.03 0.06 -0.04 3.23 3.22 3hliD1 TRP 201 HB3 -0.12 0.05 0.03 -0.04 3.23 3.14 3hliD1 TRP 201 HD1 0.06 0.07 -0.19 -0.04 7.22 7.12 3hliD1 TRP 201 HE1 0.17 0.01 -0.10 -0.04 10.20 10.24 3hliD1 TRP 201 HE3 -0.14 0.05 -0.21 -0.04 7.59 7.26 3hliD1 TRP 201 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.38 3hliD1 TRP 201 HZ3 -0.08 0.01 -0.20 -0.04 7.13 6.81 3hliD1 TRP 201 HH2 -0.05 0.00 -0.07 -0.04 7.19 7.04 3hliD1 SER 202 H 0.06 0.69 0.43 -0.55 8.46 9.09 3hliD1 SER 202 HA -0.11 0.44 1.15 -0.75 4.49 5.22 3hliD1 SER 202 HB2 -0.22 0.00 0.02 -0.04 3.95 3.72 3hliD1 SER 202 HB3 -0.26 -0.06 -0.14 -0.04 3.93 3.44 3hliD1 TYR 203 H -0.01 0.42 0.36 -0.55 8.29 8.51 3hliD1 TYR 203 HA -0.03 0.32 0.67 -0.75 4.56 4.77 3hliD1 TYR 203 HB2 -0.19 -0.14 -0.08 -0.04 3.06 2.61 3hliD1 TYR 203 HB3 -0.08 0.02 -0.01 -0.04 2.98 2.87 3hliD1 TYR 203 HD2 -0.04 0.03 -0.29 -0.04 7.15 6.80 3hliD1 TYR 203 HE2 0.01 0.00 -0.20 -0.04 6.85 6.62 3hliD1 ASP 204 H 0.06 0.65 0.25 -0.55 8.40 8.82 3hliD1 ASP 204 HA -0.13 0.21 0.85 -0.75 4.63 4.81 3hliD1 ASP 204 HB2 0.04 -0.11 0.05 -0.04 2.71 2.65 3hliD1 ASP 204 HB3 0.06 0.07 -0.01 -0.04 2.70 2.78 3hliD1 ILE 205 H -0.10 0.72 0.19 -0.55 8.25 8.51 3hliD1 ILE 205 HA -0.09 0.17 0.81 -0.75 4.18 4.31 3hliD1 ILE 205 HB -0.11 0.06 -0.29 -0.04 1.89 1.50 3hliD1 ILE 205 HG12 -0.68 0.01 -0.20 -0.04 1.49 0.58 3hliD1 ILE 205 HG13 -0.38 -0.02 -0.29 -0.04 1.21 0.48 3hliD1 ILE 205 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 3hliD1 ILE 205 HD13 -0.62 -0.03 -0.28 -0.04 0.88 -0.08 3hliD1 LYS 206 H 0.05 0.69 0.28 -0.55 8.42 8.89 3hliD1 LYS 206 HA 0.05 0.19 0.80 -0.75 4.32 4.60 3hliD1 LYS 206 HB2 0.05 -0.00 -0.07 -0.04 1.87 1.81 3hliD1 LYS 206 HB3 0.05 -0.03 0.04 -0.04 1.79 1.80 3hliD1 LYS 206 HG2 0.05 0.04 -0.29 -0.04 1.46 1.22 3hliD1 LYS 206 HG3 0.05 -0.04 -0.13 -0.04 1.46 1.30 3hliD1 LYS 206 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.64 3hliD1 LYS 206 HD3 0.06 0.12 -0.17 -0.04 1.68 1.65 3hliD1 LYS 206 HE2 0.06 -0.01 -0.16 -0.04 2.99 2.84 3hliD1 LYS 206 HE3 0.05 -0.03 -0.09 -0.04 2.99 2.88 3hliD1 GLY 207 H 0.12 0.28 0.13 -0.55 8.43 8.40 3hliD1 GLY 207 HA2 0.09 0.05 0.25 -0.51 4.01 3.89 3hliD1 GLY 207 HA3 0.07 0.16 0.48 -0.51 4.01 4.21 3hliD1 PRO 208 HA 0.02 -0.06 0.43 -0.51 4.44 4.32 3hliD1 PRO 208 HB2 -0.04 0.07 0.10 -0.04 2.28 2.37 3hliD1 PRO 208 HB3 -0.09 -0.08 0.08 -0.04 2.02 1.89 3hliD1 PRO 208 HG2 -0.01 0.08 0.09 -0.04 2.03 2.14 3hliD1 PRO 208 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 3hliD1 PRO 208 HD2 0.03 0.16 0.17 -0.04 3.68 4.00 3hliD1 PRO 208 HD3 0.05 0.16 0.20 -0.04 3.65 4.01 3hliD1 ALA 209 H -0.27 0.08 0.14 -0.55 8.40 7.80 3hliD1 ALA 209 HA -0.25 -0.01 0.25 -0.75 4.34 3.58 3hliD1 ALA 209 HB3 -0.13 0.05 -0.02 -0.04 1.41 1.27 3hliD1 LYS 210 H 0.30 0.48 -0.48 -0.55 8.42 8.16 3hliD1 LYS 210 HA 0.09 0.22 0.90 -0.75 4.32 4.78 3hliD1 LYS 210 HB2 0.10 -0.16 -0.08 -0.04 1.87 1.69 3hliD1 LYS 210 HB3 0.07 0.02 -0.12 -0.04 1.79 1.71 3hliD1 LYS 210 HG2 0.04 0.04 -0.21 -0.04 1.46 1.29 3hliD1 LYS 210 HG3 0.06 0.34 -0.50 -0.04 1.46 1.31 3hliD1 LYS 210 HD2 0.05 -0.08 -0.27 -0.04 1.69 1.35 3hliD1 LYS 210 HD3 0.04 0.00 -0.17 -0.04 1.68 1.51 3hliD1 LYS 210 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 3hliD1 LYS 210 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 3hliD1 ILE 211 H 0.07 0.32 0.09 -0.55 8.25 8.18 3hliD1 ILE 211 HA -0.00 0.34 1.04 -0.75 4.18 4.80 3hliD1 ILE 211 HB -0.18 0.03 -0.11 -0.04 1.89 1.59 3hliD1 ILE 211 HG12 0.04 -0.06 -0.13 -0.04 1.49 1.30 3hliD1 ILE 211 HG13 -0.08 0.07 -0.02 -0.04 1.21 1.14 3hliD1 ILE 211 HG23 -0.35 -0.03 -0.31 -0.04 0.93 0.20 3hliD1 ILE 211 HD13 -0.69 -0.00 -0.22 -0.04 0.88 -0.07 3hliD1 GLU 212 H 0.09 0.57 0.29 -0.55 8.60 9.00 3hliD1 GLU 212 HA 0.12 0.16 0.74 -0.75 4.29 4.55 3hliD1 GLU 212 HB2 0.06 0.03 -0.04 -0.04 2.09 2.10 3hliD1 GLU 212 HB3 0.06 -0.08 0.16 -0.04 1.99 2.09 3hliD1 GLU 212 HG2 0.05 0.13 -0.21 -0.04 2.34 2.27 3hliD1 GLU 212 HG3 0.06 -0.09 -0.57 -0.04 2.34 1.70 3hliD1 ASN 213 H 0.07 0.14 0.16 -0.55 8.53 8.36 3hliD1 ASN 213 HA 0.04 0.06 0.36 -0.75 4.76 4.46 3hliD1 ASN 213 HB2 0.04 0.02 -0.03 -0.04 2.88 2.88 3hliD1 ASN 213 HB3 0.04 0.06 0.15 -0.04 2.79 2.99 3hliD1 ASN 213 HD21 0.05 0.02 -0.05 -0.04 7.03 7.00 3hliD1 ASN 213 HD22 0.05 0.01 -0.13 -0.04 7.74 7.63 3hliD1 LYS 214 H 0.05 -0.02 -0.06 -0.55 8.42 7.83 3hliD1 LYS 214 HA -0.34 0.32 0.57 -0.75 4.32 4.12 3hliD1 LYS 214 HB2 -0.05 -0.03 0.01 -0.04 1.87 1.76 3hliD1 LYS 214 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.79 3hliD1 LYS 214 HG2 0.15 0.01 -0.24 -0.04 1.46 1.33 3hliD1 LYS 214 HG3 -0.61 0.02 -0.05 -0.04 1.46 0.78 3hliD1 LYS 214 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 3hliD1 LYS 214 HD3 -0.14 -0.03 -0.05 -0.04 1.68 1.42 3hliD1 LYS 214 HE2 -1.17 -0.01 -0.11 -0.04 2.99 1.66 3hliD1 LYS 214 HE3 -0.76 -0.02 -0.12 -0.04 2.99 2.06 3hliD1 LYS 215 H -0.02 0.52 0.43 -0.55 8.42 8.80 3hliD1 LYS 215 HA 0.07 0.09 0.65 -0.75 4.32 4.36 3hliD1 LYS 215 HB2 0.01 -0.01 -0.10 -0.04 1.87 1.73 3hliD1 LYS 215 HB3 -0.02 0.01 0.05 -0.04 1.79 1.78 3hliD1 LYS 215 HG2 0.02 0.02 -0.12 -0.04 1.46 1.34 3hliD1 LYS 215 HG3 0.02 0.16 -0.79 -0.04 1.46 0.80 3hliD1 LYS 215 HD2 0.03 0.00 -0.09 -0.04 1.69 1.59 3hliD1 LYS 215 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 3hliD1 LYS 215 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3hliD1 LYS 215 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.90 3hliD1 VAL 216 H -0.25 0.17 0.15 -0.55 8.24 7.76 3hliD1 VAL 216 HA -0.84 0.09 0.78 -0.75 4.13 3.41 3hliD1 VAL 216 HB -0.37 -0.02 0.19 -0.04 2.12 1.88 3hliD1 VAL 216 HG13 -0.61 0.00 -0.08 -0.04 0.97 0.23 3hliD1 VAL 216 HG23 -1.16 -0.01 0.00 -0.04 0.95 -0.26 3hliD1 TRP 217 H -0.08 0.54 0.46 -0.55 7.97 8.35 3hliD1 TRP 217 HA -0.18 0.12 0.60 -0.75 4.62 4.41 3hliD1 TRP 217 HB2 -0.15 -0.05 -0.14 -0.04 3.23 2.85 3hliD1 TRP 217 HB3 -0.22 0.01 -0.22 -0.04 3.23 2.76 3hliD1 TRP 217 HD1 -0.09 -0.01 -0.11 -0.04 7.22 6.96 3hliD1 TRP 217 HE1 -0.03 0.13 -0.13 -0.04 10.20 10.12 3hliD1 TRP 217 HE3 -0.41 0.01 -0.31 -0.04 7.59 6.83 3hliD1 TRP 217 HZ2 0.10 0.17 -0.17 -0.04 7.44 7.50 3hliD1 TRP 217 HZ3 -0.71 -0.02 -0.21 -0.04 7.13 6.15 3hliD1 TRP 217 HH2 0.05 -0.00 -0.16 -0.04 7.19 7.04 3hliD1 GLY 218 H -0.17 0.40 0.28 -0.55 8.43 8.39 3hliD1 GLY 218 HA2 -0.39 0.19 0.90 -0.51 4.01 4.21 3hliD1 GLY 218 HA3 -0.49 -0.03 0.23 -0.51 4.01 3.21 3hliD1 HIS 219 H 0.15 0.66 0.28 -0.55 8.41 8.96 3hliD1 HIS 219 HA -0.01 0.23 1.08 -0.75 4.63 5.18 3hliD1 HIS 219 HB2 0.03 -0.01 0.13 -0.04 3.26 3.36 3hliD1 HIS 219 HB3 0.01 0.07 -0.00 -0.04 3.20 3.23 3hliD1 HIS 219 HD2 -0.07 -0.01 -0.12 -0.04 6.97 6.72 3hliD1 HIS 219 HE1 -0.13 -0.04 -0.04 -0.04 7.75 7.50 3hliD1 ILE 220 H 0.12 0.69 0.21 -0.55 8.25 8.73 3hliD1 ILE 220 HA 0.28 0.05 0.61 -0.75 4.18 4.37 3hliD1 ILE 220 HB 0.11 0.03 0.12 -0.04 1.89 2.12 3hliD1 ILE 220 HG12 0.09 -0.00 -0.36 -0.04 1.49 1.18 3hliD1 ILE 220 HG13 0.12 -0.11 -0.15 -0.04 1.21 1.01 3hliD1 ILE 220 HG23 0.18 0.02 -0.13 -0.04 0.93 0.96 3hliD1 ILE 220 HD13 0.28 -0.00 -0.22 -0.04 0.88 0.90 3hliD1 PRO 221 HA 0.05 0.03 0.43 -0.51 4.44 4.44 3hliD1 PRO 221 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 3hliD1 PRO 221 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.03 3hliD1 PRO 221 HG2 -0.08 -0.01 0.06 -0.04 2.03 1.96 3hliD1 PRO 221 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 3hliD1 PRO 221 HD2 0.08 0.02 0.17 -0.04 3.68 3.90 3hliD1 PRO 221 HD3 0.12 0.24 0.33 -0.04 3.65 4.30 3hliD1 GLY 222 H 0.05 0.03 0.12 -0.55 8.43 8.09 3hliD1 GLY 222 HA2 0.11 -0.08 0.38 -0.51 4.01 3.91 3hliD1 GLY 222 HA3 0.33 0.14 0.55 -0.51 4.01 4.51 3hliD1 THR 223 H 0.11 0.05 0.13 -0.55 8.28 8.01 3hliD1 THR 223 HA -0.07 0.33 0.83 -0.75 4.39 4.73 3hliD1 THR 223 HB -0.00 0.01 0.17 -0.04 4.32 4.45 3hliD1 THR 223 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 3hliD1 HIS 224 H 0.05 -0.01 -0.07 -0.55 8.41 7.83 3hliD1 HIS 224 HA 0.05 -0.00 0.42 -0.75 4.63 4.34 3hliD1 HIS 224 HB2 0.08 0.06 0.04 -0.04 3.26 3.40 3hliD1 HIS 224 HB3 0.04 -0.06 0.05 -0.04 3.20 3.19 3hliD1 HIS 224 HD2 0.20 0.29 -0.35 -0.04 6.97 7.08 3hliD1 HIS 224 HE1 0.06 0.40 -0.02 -0.04 7.75 8.15 3hliD1 GLU 225 H 0.18 0.03 0.15 -0.55 8.60 8.41 3hliD1 GLU 225 HA 0.04 0.11 0.53 -0.75 4.29 4.22 3hliD1 GLU 225 HB2 0.10 -0.02 0.14 -0.04 2.09 2.27 3hliD1 GLU 225 HB3 0.24 -0.05 0.13 -0.04 1.99 2.27 3hliD1 GLU 225 HG2 0.06 0.02 -0.14 -0.04 2.34 2.24 3hliD1 GLU 225 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 3hliD1 GLY 226 H -0.00 0.21 0.19 -0.55 8.43 8.28 3hliD1 GLY 226 HA2 -0.07 -0.10 0.21 -0.51 4.01 3.54 3hliD1 GLY 226 HA3 0.52 0.32 0.86 -0.51 4.01 5.21 3hliD1 GLY 227 H 0.37 0.37 0.20 -0.55 8.43 8.82 3hliD1 GLY 227 HA2 0.19 0.05 0.23 -0.51 4.01 3.97 3hliD1 GLY 227 HA3 0.07 0.41 0.75 -0.51 4.01 4.73 3hliD1 ALA 228 H 0.11 0.17 0.11 -0.55 8.40 8.25 3hliD1 ALA 228 HA 0.15 0.20 0.48 -0.75 4.34 4.41 3hliD1 ALA 228 HB3 0.09 -0.01 -0.04 -0.04 1.41 1.41 3hliD1 ASP 229 H 0.14 0.64 0.30 -0.55 8.40 8.93 3hliD1 ASP 229 HA 0.08 0.08 0.88 -0.75 4.63 4.92 3hliD1 ASP 229 HB2 0.18 0.01 0.20 -0.04 2.71 3.06 3hliD1 ASP 229 HB3 0.15 -0.05 0.42 -0.04 2.70 3.18 3hliD1 GLY 230 H 0.10 0.59 0.39 -0.55 8.43 8.96 3hliD1 GLY 230 HA2 0.06 0.03 0.69 -0.51 4.01 4.28 3hliD1 GLY 230 HA3 0.09 -0.02 0.61 -0.51 4.01 4.18 3hliD1 MET 231 H 0.05 0.27 0.39 -0.55 8.47 8.63 3hliD1 MET 231 HA 0.03 0.26 0.89 -0.75 4.52 4.94 3hliD1 MET 231 HB2 -0.12 0.02 -0.06 -0.04 2.15 1.94 3hliD1 MET 231 HB3 -0.02 0.03 -0.27 -0.04 2.03 1.72 3hliD1 MET 231 HG2 -0.04 -0.16 -0.08 -0.04 2.63 2.32 3hliD1 MET 231 HG3 -0.10 0.07 -0.39 -0.04 2.56 2.10 3hliD1 MET 231 HE3 -0.08 0.01 -0.34 -0.04 2.10 1.66 3hliD1 ASP 232 H -0.04 0.57 0.33 -0.55 8.40 8.71 3hliD1 ASP 232 HA 0.01 0.07 0.60 -0.75 4.63 4.55 3hliD1 ASP 232 HB2 0.17 -0.06 -0.14 -0.04 2.71 2.64 3hliD1 ASP 232 HB3 0.27 0.05 0.02 -0.04 2.70 2.99 3hliD1 PHE 233 H 0.22 0.16 0.22 -0.55 8.34 8.39 3hliD1 PHE 233 HA 0.11 0.31 0.87 -0.75 4.62 5.15 3hliD1 PHE 233 HB2 0.04 -0.02 0.16 -0.04 3.15 3.29 3hliD1 PHE 233 HB3 0.05 0.11 0.05 -0.04 3.06 3.23 3hliD1 PHE 233 HD2 0.04 0.00 -0.35 -0.04 7.28 6.93 3hliD1 PHE 233 HE2 -0.07 0.02 -0.41 -0.04 7.38 6.87 3hliD1 PHE 233 HZ -0.34 0.02 -0.21 -0.04 7.32 6.75 3hliD1 ASP 234 H 0.31 0.51 0.30 -0.55 8.40 8.98 3hliD1 ASP 234 HA -0.32 0.09 0.89 -0.75 4.63 4.53 3hliD1 ASP 234 HB2 0.33 0.23 0.09 -0.04 2.71 3.31 3hliD1 ASP 234 HB3 0.49 0.05 0.03 -0.04 2.70 3.23 3hliD1 GLU 235 H -0.02 0.74 0.05 -0.55 8.60 8.83 3hliD1 GLU 235 HA 0.02 0.08 0.25 -0.75 4.29 3.88 3hliD1 GLU 235 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 3hliD1 GLU 235 HB3 -0.03 0.13 -0.20 -0.04 1.99 1.85 3hliD1 GLU 235 HG2 0.00 0.24 -0.01 -0.04 2.34 2.52 3hliD1 GLU 235 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.16 3hliD1 ASP 236 H 0.14 0.02 -0.45 -0.55 8.40 7.55 3hliD1 ASP 236 HA 0.07 0.24 0.77 -0.75 4.63 4.96 3hliD1 ASP 236 HB2 0.15 -0.06 -0.01 -0.04 2.71 2.74 3hliD1 ASP 236 HB3 0.10 0.05 0.12 -0.04 2.70 2.92 3hliD1 ASN 237 H 0.12 0.42 -0.33 -0.55 8.53 8.20 3hliD1 ASN 237 HA 0.13 0.06 0.27 -0.75 4.76 4.47 3hliD1 ASN 237 HB2 0.06 0.19 -0.14 -0.04 2.88 2.95 3hliD1 ASN 237 HB3 -0.02 -0.03 0.20 -0.04 2.79 2.90 3hliD1 ASN 237 HD21 -0.05 0.07 -0.04 -0.04 7.03 6.97 3hliD1 ASN 237 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 3hliD1 ASN 238 H 0.31 -0.11 -0.22 -0.55 8.53 7.97 3hliD1 ASN 238 HA 0.35 0.26 0.65 -0.75 4.76 5.27 3hliD1 ASN 238 HB2 0.40 -0.17 0.00 -0.04 2.88 3.07 3hliD1 ASN 238 HB3 0.33 0.10 -0.10 -0.04 2.79 3.07 3hliD1 ASN 238 HD21 0.22 0.05 -0.08 -0.04 7.03 7.17 3hliD1 ASN 238 HD22 0.38 -0.10 -0.09 -0.04 7.74 7.89 3hliD1 LEU 239 H 0.38 0.59 0.15 -0.55 8.37 8.94 3hliD1 LEU 239 HA -0.15 0.15 0.80 -0.75 4.35 4.39 3hliD1 LEU 239 HB2 -0.18 0.04 -0.15 -0.04 1.64 1.31 3hliD1 LEU 239 HB3 0.31 -0.04 0.01 -0.04 1.64 1.88 3hliD1 LEU 239 HG -0.14 0.04 -0.44 -0.04 1.64 1.06 3hliD1 LEU 239 HD13 -1.14 0.01 -0.33 -0.04 0.93 -0.57 3hliD1 LEU 239 HD23 -0.39 -0.00 -0.25 -0.04 0.89 0.20 3hliD1 LEU 240 H -0.01 0.69 0.31 -0.55 8.37 8.81 3hliD1 LEU 240 HA -0.00 0.37 0.94 -0.75 4.35 4.91 3hliD1 LEU 240 HB2 -0.05 0.00 0.08 -0.04 1.64 1.64 3hliD1 LEU 240 HB3 -0.12 -0.01 -0.11 -0.04 1.64 1.35 3hliD1 LEU 240 HG -0.38 0.04 -0.18 -0.04 1.64 1.08 3hliD1 LEU 240 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3hliD1 LEU 240 HD23 -1.02 -0.01 -0.15 -0.04 0.89 -0.34 3hliD1 VAL 241 H 0.09 0.71 0.25 -0.55 8.24 8.74 3hliD1 VAL 241 HA 0.07 0.26 1.08 -0.75 4.13 4.78 3hliD1 VAL 241 HB 0.26 -0.06 -0.03 -0.04 2.12 2.26 3hliD1 VAL 241 HG13 0.11 0.04 -0.30 -0.04 0.97 0.78 3hliD1 VAL 241 HG23 0.12 0.01 -0.42 -0.04 0.95 0.62 3hliD1 ALA 242 H 0.10 0.69 0.18 -0.55 8.40 8.82 3hliD1 ALA 242 HA 0.10 0.03 0.52 -0.75 4.34 4.24 3hliD1 ALA 242 HB3 0.13 -0.01 -0.19 -0.04 1.41 1.30 3hliD1 ASN 243 H 0.10 0.52 0.31 -0.55 8.53 8.93 3hliD1 ASN 243 HA 0.21 0.13 0.55 -0.75 4.76 4.89 3hliD1 ASN 243 HB2 0.14 -0.05 -0.04 -0.04 2.88 2.90 3hliD1 ASN 243 HB3 0.10 0.05 0.20 -0.04 2.79 3.10 3hliD1 ASN 243 HD21 0.29 0.47 -0.05 -0.04 7.03 7.71 3hliD1 ASN 243 HD22 0.10 -0.10 -0.05 -0.04 7.74 7.65 3hliD1 TRP 244 H 0.36 0.44 0.06 -0.55 7.97 8.29 3hliD1 TRP 244 HA 0.03 -0.08 0.50 -0.75 4.62 4.32 3hliD1 TRP 244 HB2 0.04 0.09 0.18 -0.04 3.23 3.51 3hliD1 TRP 244 HB3 0.07 -0.08 0.20 -0.04 3.23 3.39 3hliD1 TRP 244 HD1 -0.12 0.08 -0.18 -0.04 7.22 6.96 3hliD1 TRP 244 HE1 0.38 -0.04 -0.03 -0.04 10.20 10.46 3hliD1 TRP 244 HE3 0.10 0.09 -0.35 -0.04 7.59 7.39 3hliD1 TRP 244 HZ2 0.13 -0.01 -0.05 -0.04 7.44 7.48 3hliD1 TRP 244 HZ3 0.05 0.08 -0.14 -0.04 7.13 7.08 3hliD1 TRP 244 HH2 0.04 -0.01 -0.06 -0.04 7.19 7.12 3hliD1 GLY 245 H -0.36 0.28 0.51 -0.55 8.43 8.31 3hliD1 GLY 245 HA2 -0.31 -0.12 0.36 -0.51 4.01 3.42 3hliD1 GLY 245 HA3 0.25 0.34 0.77 -0.51 4.01 4.86 3hliD1 SER 246 H -0.18 0.49 -0.01 -0.55 8.46 8.21 3hliD1 SER 246 HA -0.43 0.14 0.78 -0.75 4.49 4.22 3hliD1 SER 246 HB2 -0.15 -0.05 0.05 -0.04 3.95 3.76 3hliD1 SER 246 HB3 -0.45 0.07 -0.07 -0.04 3.93 3.44 3hliD1 SER 247 H -0.19 0.33 0.18 -0.55 8.46 8.23 3hliD1 SER 247 HA -0.30 0.16 0.48 -0.75 4.49 4.07 3hliD1 SER 247 HB2 -0.22 0.30 0.23 -0.04 3.95 4.21 3hliD1 SER 247 HB3 -0.42 0.01 0.21 -0.04 3.93 3.70 3hliD1 HIS 248 H -0.02 0.14 -0.22 -0.55 8.41 7.77 3hliD1 HIS 248 HA -0.19 0.33 1.09 -0.75 4.63 5.10 3hliD1 HIS 248 HB2 -0.08 -0.03 -0.14 -0.04 3.26 2.98 3hliD1 HIS 248 HB3 -0.09 -0.03 -0.14 -0.04 3.20 2.89 3hliD1 HIS 248 HD2 -0.10 -0.10 -0.38 -0.04 6.97 6.34 3hliD1 HIS 248 HE1 -0.11 -0.02 -0.04 -0.04 7.75 7.53 3hliD1 ILE 249 H -0.03 0.61 0.30 -0.55 8.25 8.59 3hliD1 ILE 249 HA 0.05 0.15 0.84 -0.75 4.18 4.46 3hliD1 ILE 249 HB -0.06 -0.00 0.08 -0.04 1.89 1.87 3hliD1 ILE 249 HG12 0.08 -0.03 -0.18 -0.04 1.49 1.32 3hliD1 ILE 249 HG13 0.00 -0.02 -0.26 -0.04 1.21 0.90 3hliD1 ILE 249 HG23 -0.02 -0.01 -0.33 -0.04 0.93 0.53 3hliD1 ILE 249 HD13 0.14 -0.00 -0.19 -0.04 0.88 0.79 3hliD1 GLU 250 H 0.07 0.66 0.27 -0.55 8.60 9.05 3hliD1 GLU 250 HA -0.07 0.15 0.84 -0.75 4.29 4.45 3hliD1 GLU 250 HB2 0.20 -0.06 0.01 -0.04 2.09 2.20 3hliD1 GLU 250 HB3 -0.27 0.05 0.05 -0.04 1.99 1.78 3hliD1 GLU 250 HG2 0.11 0.03 -0.03 -0.04 2.34 2.41 3hliD1 GLU 250 HG3 0.15 0.03 -0.02 -0.04 2.34 2.45 3hliD1 VAL 251 H -0.17 0.63 0.34 -0.55 8.24 8.49 3hliD1 VAL 251 HA 0.02 0.28 1.00 -0.75 4.13 4.68 3hliD1 VAL 251 HB 0.05 -0.04 0.12 -0.04 2.12 2.20 3hliD1 VAL 251 HG13 0.23 -0.02 -0.24 -0.04 0.97 0.90 3hliD1 VAL 251 HG23 -0.17 0.00 -0.28 -0.04 0.95 0.46 3hliD1 PHE 252 H 0.35 0.75 0.25 -0.55 8.34 9.14 3hliD1 PHE 252 HA 0.04 0.11 0.95 -0.75 4.62 4.97 3hliD1 PHE 252 HB2 0.34 -0.04 0.04 -0.04 3.15 3.46 3hliD1 PHE 252 HB3 -0.03 0.09 -0.05 -0.04 3.06 3.03 3hliD1 PHE 252 HD2 -0.06 0.08 -0.40 -0.04 7.28 6.86 3hliD1 PHE 252 HE2 0.00 0.08 -0.21 -0.04 7.38 7.21 3hliD1 PHE 252 HZ 0.04 0.14 -0.32 -0.04 7.32 7.13 3hliD1 GLY 253 H 0.13 0.24 0.15 -0.55 8.43 8.41 3hliD1 GLY 253 HA2 0.22 0.11 0.59 -0.51 4.01 4.42 3hliD1 GLY 253 HA3 0.13 0.05 0.36 -0.51 4.01 4.04 3hliD1 PRO 254 HA 0.43 0.17 0.44 -0.51 4.44 4.97 3hliD1 PRO 254 HB2 0.16 -0.03 0.03 -0.04 2.28 2.40 3hliD1 PRO 254 HB3 0.18 0.01 0.09 -0.04 2.02 2.27 3hliD1 PRO 254 HG2 0.13 0.01 0.08 -0.04 2.03 2.21 3hliD1 PRO 254 HG3 0.19 0.21 0.03 -0.04 2.03 2.42 3hliD1 PRO 254 HD2 0.14 0.06 0.18 -0.04 3.68 4.02 3hliD1 PRO 254 HD3 0.19 0.08 0.17 -0.04 3.65 4.05 3hliD1 ASP 255 H 0.10 0.06 -0.33 -0.55 8.40 7.68 3hliD1 ASP 255 HA 0.13 0.15 0.63 -0.75 4.63 4.78 3hliD1 ASP 255 HB2 -0.03 0.03 -0.02 -0.04 2.71 2.65 3hliD1 ASP 255 HB3 -0.04 0.02 0.09 -0.04 2.70 2.72 3hliD1 GLY 256 H -0.24 0.41 -0.44 -0.55 8.43 7.61 3hliD1 GLY 256 HA2 -1.50 -0.05 0.15 -0.51 4.01 2.11 3hliD1 GLY 256 HA3 -2.52 0.15 0.32 -0.51 4.01 1.44 3hliD1 GLY 257 H -0.68 0.64 0.45 -0.55 8.43 8.30 3hliD1 GLY 257 HA2 -0.13 0.02 0.38 -0.51 4.01 3.77 3hliD1 GLY 257 HA3 -0.12 0.07 0.75 -0.51 4.01 4.19 3hliD1 GLN 258 H -0.02 0.19 0.20 -0.55 8.47 8.29 3hliD1 GLN 258 HA 0.11 0.21 0.87 -0.75 4.36 4.79 3hliD1 GLN 258 HB2 -0.04 -0.00 0.06 -0.04 2.15 2.13 3hliD1 GLN 258 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 3hliD1 GLN 258 HG2 0.01 -0.12 -0.09 -0.04 2.40 2.15 3hliD1 GLN 258 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 3hliD1 GLN 258 HE21 -0.10 0.01 -0.05 -0.04 6.97 6.80 3hliD1 GLN 258 HE22 -0.03 -0.05 -0.09 -0.04 7.69 7.48 3hliD1 PRO 259 HA -0.85 0.02 0.43 -0.51 4.44 3.54 3hliD1 PRO 259 HB2 -0.27 0.02 -0.02 -0.04 2.28 1.97 3hliD1 PRO 259 HB3 -0.52 -0.05 0.12 -0.04 2.02 1.53 3hliD1 PRO 259 HG2 -0.26 0.02 0.09 -0.04 2.03 1.84 3hliD1 PRO 259 HG3 -1.11 -0.00 0.00 -0.04 2.03 0.88 3hliD1 PRO 259 HD2 -0.14 0.07 0.21 -0.04 3.68 3.77 3hliD1 PRO 259 HD3 -0.04 0.34 0.28 -0.04 3.65 4.19 3hliD1 LYS 260 H -0.16 0.63 0.49 -0.55 8.42 8.83 3hliD1 LYS 260 HA -0.05 0.16 0.77 -0.75 4.32 4.44 3hliD1 LYS 260 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 3hliD1 LYS 260 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 3hliD1 LYS 260 HG2 0.06 -0.00 -0.17 -0.04 1.46 1.31 3hliD1 LYS 260 HG3 0.08 0.05 -0.21 -0.04 1.46 1.34 3hliD1 LYS 260 HD2 0.20 -0.05 -0.19 -0.04 1.69 1.61 3hliD1 LYS 260 HD3 0.11 0.00 -0.09 -0.04 1.68 1.66 3hliD1 LYS 260 HE2 0.08 0.03 0.00 -0.04 2.99 3.06 3hliD1 LYS 260 HE3 0.14 -0.06 -0.16 -0.04 2.99 2.87 3hliD1 MET 261 H -0.09 0.29 0.18 -0.55 8.47 8.30 3hliD1 MET 261 HA 0.01 0.32 0.52 -0.75 4.52 4.61 3hliD1 MET 261 HB2 0.11 0.09 -0.12 -0.04 2.15 2.19 3hliD1 MET 261 HB3 0.17 -0.14 -0.09 -0.04 2.03 1.93 3hliD1 MET 261 HG2 0.15 -0.01 -0.23 -0.04 2.63 2.50 3hliD1 MET 261 HG3 0.10 0.15 0.03 -0.04 2.56 2.80 3hliD1 MET 261 HE3 0.08 0.01 -0.06 -0.04 2.10 2.09 3hliD1 ARG 262 H 0.02 0.67 0.36 -0.55 8.46 8.95 3hliD1 ARG 262 HA -0.03 0.15 0.99 -0.75 4.34 4.70 3hliD1 ARG 262 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 3hliD1 ARG 262 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.68 3hliD1 ARG 262 HG2 -0.14 -0.00 -0.20 -0.04 1.67 1.29 3hliD1 ARG 262 HG3 -0.10 0.06 -0.33 -0.04 1.67 1.26 3hliD1 ARG 262 HD2 -0.17 0.03 -0.10 -0.04 3.22 2.94 3hliD1 ARG 262 HD3 -0.27 0.00 -0.11 -0.04 3.22 2.80 3hliD1 ILE 263 H 0.02 0.68 0.28 -0.55 8.25 8.68 3hliD1 ILE 263 HA 0.00 0.22 1.02 -0.75 4.18 4.66 3hliD1 ILE 263 HB -0.11 -0.08 0.17 -0.04 1.89 1.83 3hliD1 ILE 263 HG12 0.13 0.01 -0.14 -0.04 1.49 1.45 3hliD1 ILE 263 HG13 -0.01 -0.03 -0.32 -0.04 1.21 0.81 3hliD1 ILE 263 HG23 -0.33 0.01 -0.19 -0.04 0.93 0.37 3hliD1 ILE 263 HD13 -0.23 -0.02 -0.16 -0.04 0.88 0.42 3hliD1 ARG 264 H -0.08 0.72 0.32 -0.55 8.46 8.87 3hliD1 ARG 264 HA -0.72 0.15 0.70 -0.75 4.34 3.72 3hliD1 ARG 264 HB2 -0.20 0.00 0.05 -0.04 1.90 1.71 3hliD1 ARG 264 HB3 -0.19 -0.03 0.15 -0.04 1.80 1.69 3hliD1 ARG 264 HG2 -0.24 -0.09 -0.07 -0.04 1.67 1.23 3hliD1 ARG 264 HG3 -0.43 0.10 -0.27 -0.04 1.67 1.02 3hliD1 ARG 264 HD2 -0.48 0.06 0.05 -0.04 3.22 2.81 3hliD1 ARG 264 HD3 -1.07 0.04 0.05 -0.04 3.22 2.20 3hliD1 CYS 265 H -0.69 0.81 0.43 -0.55 8.50 8.51 3hliD1 CYS 265 HA -1.39 0.16 0.75 -0.75 4.58 3.35 3hliD1 CYS 265 HB2 -1.05 0.13 -0.01 -0.04 2.97 2.00 3hliD1 CYS 265 HB3 -2.44 -0.09 -0.03 -0.04 2.97 0.36 3hliD1 PRO 266 HA -0.55 0.16 0.52 -0.51 4.44 4.06 3hliD1 PRO 266 HB2 -0.45 -0.01 0.16 -0.04 2.28 1.93 3hliD1 PRO 266 HB3 -0.51 0.06 0.07 -0.04 2.02 1.60 3hliD1 PRO 266 HG2 -1.67 -0.03 -0.11 -0.04 2.03 0.17 3hliD1 PRO 266 HG3 -1.12 0.03 -0.00 -0.04 2.03 0.90 3hliD1 PRO 266 HD2 -2.72 0.04 0.09 -0.04 3.68 1.05 3hliD1 PRO 266 HD3 -1.98 0.23 0.11 -0.04 3.65 1.97 3hliD1 PHE 267 H -1.10 0.37 -0.78 -0.55 8.34 6.28 3hliD1 PHE 267 HA -0.25 0.11 0.47 -0.75 4.62 4.20 3hliD1 PHE 267 HB2 -0.22 -0.25 -0.05 -0.04 3.15 2.59 3hliD1 PHE 267 HB3 -0.23 0.16 -0.06 -0.04 3.06 2.89 3hliD1 PHE 267 HD2 -0.78 0.01 -0.43 -0.04 7.28 6.03 3hliD1 PHE 267 HE2 -1.31 0.03 -0.20 -0.04 7.38 5.86 3hliD1 PHE 267 HZ -0.28 0.04 -0.20 -0.04 7.32 6.84 3hliD1 GLU 268 H -0.09 0.14 0.10 -0.55 8.60 8.20 3hliD1 GLU 268 HA -0.23 0.21 0.58 -0.75 4.29 4.10 3hliD1 GLU 268 HB2 -0.23 -0.03 0.05 -0.04 2.09 1.84 3hliD1 GLU 268 HB3 -0.23 0.12 0.02 -0.04 1.99 1.86 3hliD1 GLU 268 HG2 -0.16 0.09 -0.07 -0.04 2.34 2.16 3hliD1 GLU 268 HG3 -0.13 -0.07 0.01 -0.04 2.34 2.11 3hliD1 LYS 269 H -0.15 -0.04 -0.16 -0.55 8.42 7.51 3hliD1 LYS 269 HA -0.65 0.14 1.20 -0.75 4.32 4.25 3hliD1 LYS 269 HB2 -0.45 -0.24 0.10 -0.04 1.87 1.24 3hliD1 LYS 269 HB3 -1.47 0.11 0.10 -0.04 1.79 0.49 3hliD1 LYS 269 HG2 -2.38 0.15 -0.11 -0.04 1.46 -0.92 3hliD1 LYS 269 HG3 -0.73 -0.11 -0.34 -0.04 1.46 0.25 3hliD1 LYS 269 HD2 -0.30 -0.06 -0.16 -0.04 1.69 1.13 3hliD1 LYS 269 HD3 -0.41 0.04 -0.14 -0.04 1.68 1.14 3hliD1 LYS 269 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.90 3hliD1 LYS 269 HE3 -0.61 0.07 -0.05 -0.04 2.99 2.35 3hliD1 PRO 270 HA 0.01 0.12 0.60 -0.51 4.44 4.67 3hliD1 PRO 270 HB2 0.15 0.02 -0.09 -0.04 2.28 2.31 3hliD1 PRO 270 HB3 0.32 0.03 -0.07 -0.04 2.02 2.26 3hliD1 PRO 270 HG2 0.09 -0.04 -0.22 -0.04 2.03 1.82 3hliD1 PRO 270 HG3 0.01 0.16 -0.21 -0.04 2.03 1.95 3hliD1 PRO 270 HD2 -0.11 0.17 0.01 -0.04 3.68 3.71 3hliD1 PRO 270 HD3 0.01 0.17 -0.31 -0.04 3.65 3.49 3hliD1 SER 271 H -0.01 0.68 0.44 -0.55 8.46 9.02 3hliD1 SER 271 HA 0.21 0.18 1.03 -0.75 4.49 5.15 3hliD1 SER 271 HB2 -0.09 0.01 0.11 -0.04 3.95 3.93 3hliD1 SER 271 HB3 -0.74 -0.06 0.00 -0.04 3.93 3.09 3hliD1 ASN 272 H 0.09 0.35 0.38 -0.55 8.53 8.81 3hliD1 ASN 272 HA 0.12 0.04 0.69 -0.75 4.76 4.85 3hliD1 ASN 272 HB2 0.10 0.03 -0.22 -0.04 2.88 2.75 3hliD1 ASN 272 HB3 0.12 0.02 0.06 -0.04 2.79 2.95 3hliD1 ASN 272 HD21 0.08 0.02 0.27 -0.04 7.03 7.35 3hliD1 ASN 272 HD22 0.08 -0.01 0.23 -0.04 7.74 8.00 3hliD1 LEU 273 H 0.16 0.29 0.25 -0.55 8.37 8.53 3hliD1 LEU 273 HA 0.23 0.36 0.87 -0.75 4.35 5.06 3hliD1 LEU 273 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.64 3hliD1 LEU 273 HB3 0.15 0.03 -0.18 -0.04 1.64 1.59 3hliD1 LEU 273 HG 0.10 -0.10 -0.23 -0.04 1.64 1.37 3hliD1 LEU 273 HD13 0.04 0.01 -0.32 -0.04 0.93 0.62 3hliD1 LEU 273 HD23 0.05 0.01 -0.33 -0.04 0.89 0.58 3hliD1 HIS 274 H 0.24 0.44 0.27 -0.55 8.41 8.81 3hliD1 HIS 274 HA 0.25 0.04 0.58 -0.75 4.63 4.75 3hliD1 HIS 274 HB2 0.26 0.10 -0.37 -0.04 3.26 3.21 3hliD1 HIS 274 HB3 0.39 -0.09 -0.16 -0.04 3.20 3.30 3hliD1 HIS 274 HD2 0.21 0.11 0.32 -0.04 6.97 7.56 3hliD1 HIS 274 HE1 0.30 -0.08 0.19 -0.04 7.75 8.11 3hliD1 PHE 275 H 0.17 0.12 0.15 -0.55 8.34 8.23 3hliD1 PHE 275 HA 0.13 0.26 0.78 -0.75 4.62 5.03 3hliD1 PHE 275 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.13 3hliD1 PHE 275 HB3 0.03 0.11 -0.07 -0.04 3.06 3.09 3hliD1 PHE 275 HD2 0.03 0.04 -0.07 -0.04 7.28 7.25 3hliD1 PHE 275 HE2 0.16 0.12 -0.20 -0.04 7.38 7.41 3hliD1 PHE 275 HZ 0.02 -0.05 -0.14 -0.04 7.32 7.11 3hliD1 LYS 276 H 0.23 0.54 0.25 -0.55 8.42 8.88 3hliD1 LYS 276 HA -0.84 0.12 0.62 -0.75 4.32 3.46 3hliD1 LYS 276 HB2 0.20 -0.01 0.04 -0.04 1.87 2.06 3hliD1 LYS 276 HB3 0.03 -0.13 0.11 -0.04 1.79 1.76 3hliD1 LYS 276 HG2 -0.28 0.15 -0.13 -0.04 1.46 1.16 3hliD1 LYS 276 HG3 -1.00 0.02 0.03 -0.04 1.46 0.47 3hliD1 LYS 276 HD2 0.19 -0.02 -0.04 -0.04 1.69 1.78 3hliD1 LYS 276 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 3hliD1 LYS 276 HE2 -0.06 0.04 -0.02 -0.04 2.99 2.90 3hliD1 LYS 276 HE3 -0.06 0.04 -0.00 -0.04 2.99 2.93 3hliD1 PRO 277 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 3hliD1 PRO 277 HB2 -0.08 0.04 0.04 -0.04 2.28 2.24 3hliD1 PRO 277 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3hliD1 PRO 277 HG2 0.00 0.08 0.05 -0.04 2.03 2.11 3hliD1 PRO 277 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 3hliD1 PRO 277 HD2 -0.71 0.09 0.18 -0.04 3.68 3.21 3hliD1 PRO 277 HD3 -0.41 0.24 0.27 -0.04 3.65 3.71 3hliD1 GLN 278 H -0.01 0.10 0.19 -0.55 8.47 8.20 3hliD1 GLN 278 HA -0.01 -0.01 0.38 -0.75 4.36 3.96 3hliD1 GLN 278 HB2 -0.02 0.24 -0.06 -0.04 2.15 2.27 3hliD1 GLN 278 HB3 -0.01 -0.03 0.21 -0.04 2.02 2.15 3hliD1 GLN 278 HG2 -0.02 -0.10 -0.18 -0.04 2.40 2.06 3hliD1 GLN 278 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.29 3hliD1 GLN 278 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.94 3hliD1 GLN 278 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3hliD1 THR 279 H 0.04 0.36 -0.17 -0.55 8.28 7.96 3hliD1 THR 279 HA 0.03 0.20 0.87 -0.75 4.39 4.73 3hliD1 THR 279 HB 0.03 -0.13 0.16 -0.04 4.32 4.35 3hliD1 THR 279 HG23 -0.00 0.12 -0.24 -0.04 1.22 1.06 3hliD1 LYS 280 H 0.06 0.19 0.10 -0.55 8.42 8.22 3hliD1 LYS 280 HA 0.28 0.23 0.55 -0.75 4.32 4.63 3hliD1 LYS 280 HB2 0.04 -0.00 -0.02 -0.04 1.87 1.85 3hliD1 LYS 280 HB3 0.11 0.13 -0.09 -0.04 1.79 1.90 3hliD1 LYS 280 HG2 0.05 -0.15 -0.49 -0.04 1.46 0.83 3hliD1 LYS 280 HG3 0.03 -0.04 -0.15 -0.04 1.46 1.26 3hliD1 LYS 280 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.55 3hliD1 LYS 280 HD3 -0.05 0.13 -0.43 -0.04 1.68 1.29 3hliD1 LYS 280 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3hliD1 LYS 280 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.93 3hliD1 THR 281 H 0.08 0.02 -0.19 -0.55 8.28 7.64 3hliD1 THR 281 HA -0.17 0.22 0.68 -0.75 4.39 4.36 3hliD1 THR 281 HB 0.08 -0.04 0.08 -0.04 4.32 4.40 3hliD1 THR 281 HG23 -0.29 0.02 -0.17 -0.04 1.22 0.74 3hliD1 ILE 282 H -0.58 0.71 0.40 -0.55 8.25 8.23 3hliD1 ILE 282 HA -0.30 0.21 0.96 -0.75 4.18 4.30 3hliD1 ILE 282 HB -1.32 -0.01 0.05 -0.04 1.89 0.57 3hliD1 ILE 282 HG12 -1.92 -0.01 -0.24 -0.04 1.49 -0.72 3hliD1 ILE 282 HG13 -0.77 0.07 -0.23 -0.04 1.21 0.23 3hliD1 ILE 282 HG23 -0.25 -0.02 -0.30 -0.04 0.93 0.33 3hliD1 ILE 282 HD13 -0.73 -0.01 -0.15 -0.04 0.88 -0.04 3hliD1 PHE 283 H 0.34 0.78 0.33 -0.55 8.34 9.23 3hliD1 PHE 283 HA 0.09 0.27 1.04 -0.75 4.62 5.26 3hliD1 PHE 283 HB2 0.17 0.03 0.10 -0.04 3.15 3.40 3hliD1 PHE 283 HB3 0.13 -0.01 -0.03 -0.04 3.06 3.11 3hliD1 PHE 283 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.08 3hliD1 PHE 283 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.12 3hliD1 PHE 283 HZ -0.03 -0.00 -0.09 -0.04 7.32 7.16 3hliD1 VAL 284 H 0.34 0.72 0.30 -0.55 8.24 9.04 3hliD1 VAL 284 HA 0.27 0.30 1.19 -0.75 4.13 5.14 3hliD1 VAL 284 HB 0.50 -0.10 -0.03 -0.04 2.12 2.45 3hliD1 VAL 284 HG13 0.30 0.03 -0.15 -0.04 0.97 1.11 3hliD1 VAL 284 HG23 0.43 0.02 -0.33 -0.04 0.95 1.02 3hliD1 THR 285 H 0.19 0.47 0.28 -0.55 8.28 8.67 3hliD1 THR 285 HA 0.16 0.25 0.93 -0.75 4.39 4.99 3hliD1 THR 285 HB 0.11 0.20 -0.29 -0.04 4.32 4.30 3hliD1 THR 285 HG23 0.16 0.01 -0.23 -0.04 1.22 1.12 3hliD1 GLU 286 H 0.03 0.56 0.36 -0.55 8.60 9.00 3hliD1 GLU 286 HA -0.19 0.17 0.86 -0.75 4.29 4.37 3hliD1 GLU 286 HB2 -0.55 -0.19 -0.15 -0.04 2.09 1.16 3hliD1 GLU 286 HB3 -0.78 0.09 -0.25 -0.04 1.99 1.02 3hliD1 GLU 286 HG2 -1.77 0.09 -0.26 -0.04 2.34 0.36 3hliD1 GLU 286 HG3 -0.17 0.22 -0.04 -0.04 2.34 2.32 3hliD1 HIS 287 H -0.11 0.66 0.27 -0.55 8.41 8.69 3hliD1 HIS 287 HA 0.06 0.12 0.87 -0.75 4.63 4.92 3hliD1 HIS 287 HB2 0.26 0.04 0.09 -0.04 3.26 3.61 3hliD1 HIS 287 HB3 0.25 0.03 0.15 -0.04 3.20 3.59 3hliD1 HIS 287 HD2 0.12 -0.04 -0.42 -0.04 6.97 6.58 3hliD1 HIS 287 HE1 0.13 0.02 -0.01 -0.04 7.75 7.84 3hliD1 GLU 288 H -0.08 0.02 -0.05 -0.55 8.60 7.94 3hliD1 GLU 288 HA -0.03 0.20 0.61 -0.75 4.29 4.32 3hliD1 GLU 288 HB2 -0.10 -0.16 0.14 -0.04 2.09 1.93 3hliD1 GLU 288 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 3hliD1 GLU 288 HG2 0.02 0.09 -0.20 -0.04 2.34 2.21 3hliD1 GLU 288 HG3 -0.03 0.07 0.07 -0.04 2.34 2.40 3hliD1 ASN 289 H 0.02 -0.02 -0.08 -0.55 8.53 7.90 3hliD1 ASN 289 HA 0.05 0.27 0.78 -0.75 4.76 5.11 3hliD1 ASN 289 HB2 0.15 -0.03 -0.09 -0.04 2.88 2.87 3hliD1 ASN 289 HB3 0.08 0.04 0.05 -0.04 2.79 2.92 3hliD1 ASN 289 HD21 0.22 0.10 -0.05 -0.04 7.03 7.26 3hliD1 ASN 289 HD22 0.27 -0.05 -0.08 -0.04 7.74 7.84 3hliD1 ASN 290 H 0.07 -0.06 -0.25 -0.55 8.53 7.74 3hliD1 ASN 290 HA 0.12 0.16 0.51 -0.75 4.76 4.80 3hliD1 ASN 290 HB2 0.04 0.17 -0.10 -0.04 2.88 2.94 3hliD1 ASN 290 HB3 0.04 0.03 -0.08 -0.04 2.79 2.75 3hliD1 ASN 290 HD21 0.03 0.07 -0.08 -0.04 7.03 7.02 3hliD1 ASN 290 HD22 0.03 0.04 -0.27 -0.04 7.74 7.50 3hliD1 ALA 291 H 0.07 0.25 0.17 -0.55 8.40 8.34 3hliD1 ALA 291 HA 0.01 0.14 0.74 -0.75 4.34 4.47 3hliD1 ALA 291 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.33 3hliD1 VAL 292 H -0.07 0.63 0.35 -0.55 8.24 8.60 3hliD1 VAL 292 HA 0.26 0.34 1.10 -0.75 4.13 5.08 3hliD1 VAL 292 HB 0.17 -0.10 0.04 -0.04 2.12 2.19 3hliD1 VAL 292 HG13 0.45 0.03 -0.15 -0.04 0.97 1.25 3hliD1 VAL 292 HG23 0.15 -0.00 -0.27 -0.04 0.95 0.79 3hliD1 TRP 293 H 0.50 0.66 0.40 -0.55 7.97 8.98 3hliD1 TRP 293 HA 0.13 0.17 1.02 -0.75 4.62 5.19 3hliD1 TRP 293 HB2 0.46 -0.02 -0.05 -0.04 3.23 3.58 3hliD1 TRP 293 HB3 0.41 0.00 0.04 -0.04 3.23 3.64 3hliD1 TRP 293 HD1 -0.14 0.08 -0.37 -0.04 7.22 6.75 3hliD1 TRP 293 HE1 -0.28 -0.11 -0.24 -0.04 10.20 9.53 3hliD1 TRP 293 HE3 0.29 -0.02 -0.44 -0.04 7.59 7.37 3hliD1 TRP 293 HZ2 0.10 -0.03 -0.11 -0.04 7.44 7.36 3hliD1 TRP 293 HZ3 0.11 0.06 -0.12 -0.04 7.13 7.14 3hliD1 TRP 293 HH2 0.07 0.03 -0.05 -0.04 7.19 7.19 3hliD1 LYS 294 H 0.33 0.42 0.37 -0.55 8.42 8.99 3hliD1 LYS 294 HA -0.15 0.34 0.91 -0.75 4.32 4.66 3hliD1 LYS 294 HB2 -0.81 -0.02 -0.00 -0.04 1.87 1.00 3hliD1 LYS 294 HB3 -0.97 0.00 -0.17 -0.04 1.79 0.61 3hliD1 LYS 294 HG2 -0.10 0.10 -0.04 -0.04 1.46 1.38 3hliD1 LYS 294 HG3 -0.15 -0.04 -0.19 -0.04 1.46 1.04 3hliD1 LYS 294 HD2 -0.36 -0.04 -0.12 -0.04 1.69 1.12 3hliD1 LYS 294 HD3 -0.31 0.02 -0.13 -0.04 1.68 1.22 3hliD1 LYS 294 HE2 -0.02 0.06 -0.11 -0.04 2.99 2.87 3hliD1 LYS 294 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.75 3hliD1 PHE 295 H -0.41 0.54 0.37 -0.55 8.34 8.29 3hliD1 PHE 295 HA -0.26 0.23 0.63 -0.75 4.62 4.47 3hliD1 PHE 295 HB2 -0.57 0.04 -0.01 -0.04 3.15 2.57 3hliD1 PHE 295 HB3 -1.32 -0.01 -0.22 -0.04 3.06 1.47 3hliD1 PHE 295 HD2 -0.27 0.06 -0.28 -0.04 7.28 6.75 3hliD1 PHE 295 HE2 0.03 -0.03 -0.22 -0.04 7.38 7.12 3hliD1 PHE 295 HZ -0.22 -0.03 -0.18 -0.04 7.32 6.85 3hliD1 GLU 296 H 0.05 0.21 0.16 -0.55 8.60 8.47 3hliD1 GLU 296 HA -0.14 0.13 0.84 -0.75 4.29 4.38 3hliD1 GLU 296 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 3hliD1 GLU 296 HB3 0.01 0.11 -0.03 -0.04 1.99 2.04 3hliD1 GLU 296 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.18 3hliD1 GLU 296 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.29 3hliD1 TRP 297 H 0.07 0.72 0.30 -0.55 7.97 8.51 3hliD1 TRP 297 HA 0.11 0.11 0.65 -0.75 4.62 4.73 3hliD1 TRP 297 HB2 -0.22 -0.01 0.01 -0.04 3.23 2.97 3hliD1 TRP 297 HB3 0.06 0.20 0.13 -0.04 3.23 3.58 3hliD1 TRP 297 HD1 0.43 0.25 -0.03 -0.04 7.22 7.83 3hliD1 TRP 297 HE1 0.20 -0.05 -0.06 -0.04 10.20 10.26 3hliD1 TRP 297 HE3 0.24 0.11 0.02 -0.04 7.59 7.92 3hliD1 TRP 297 HZ2 0.13 -0.00 -0.10 -0.04 7.44 7.43 3hliD1 TRP 297 HZ3 0.11 0.05 -0.09 -0.04 7.13 7.16 3hliD1 TRP 297 HH2 0.09 0.05 -0.11 -0.04 7.19 7.17 3hliD1 GLN 298 H -2.05 0.11 0.11 -0.55 8.47 6.09 3hliD1 GLN 298 HA -0.37 0.12 0.42 -0.75 4.36 3.78 3hliD1 GLN 298 HB2 -1.36 -0.04 0.04 -0.04 2.15 0.76 3hliD1 GLN 298 HB3 -0.51 0.01 0.05 -0.04 2.02 1.53 3hliD1 GLN 298 HG2 -0.44 0.04 0.00 -0.04 2.40 1.96 3hliD1 GLN 298 HG3 -1.38 -0.02 0.04 -0.04 2.39 0.98 3hliD1 GLN 298 HE21 -0.12 0.02 -0.03 -0.04 6.97 6.80 3hliD1 GLN 298 HE22 -0.18 0.00 -0.02 -0.04 7.69 7.46 3hliD1 ARG 299 H -0.53 0.14 -0.15 -0.55 8.46 7.37 3hliD1 ARG 299 HA -0.06 0.17 0.54 -0.75 4.34 4.23 3hliD1 ARG 299 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.90 3hliD1 ARG 299 HB3 -0.11 0.11 -0.19 -0.04 1.80 1.57 3hliD1 ARG 299 HG2 -0.03 -0.08 -0.11 -0.04 1.67 1.41 3hliD1 ARG 299 HG3 0.15 0.17 -0.17 -0.04 1.67 1.79 3hliD1 ARG 299 HD2 0.15 -0.16 -0.08 -0.04 3.22 3.10 3hliD1 ARG 299 HD3 0.05 0.02 -0.08 -0.04 3.22 3.16 3hliD1 ASN 300 H 0.02 0.10 0.07 -0.55 8.53 8.17 3hliD1 ASN 300 HA 0.09 0.31 0.37 -0.75 4.76 4.77 3hliD1 ASN 300 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.83 3hliD1 ASN 300 HB3 -0.05 0.12 0.04 -0.04 2.79 2.86 3hliD1 ASN 300 HD21 0.00 0.14 -0.26 -0.04 7.03 6.87 3hliD1 ASN 300 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 3hliD1 GLY 301 H -0.27 0.24 0.20 -0.55 8.43 8.05 3hliD1 GLY 301 HA2 -1.27 0.01 0.77 -0.51 4.01 3.02 3hliD1 GLY 301 HA3 -1.57 0.07 0.34 -0.51 4.01 2.35 3hliD1 LYS 302 H -0.22 0.60 0.11 -0.55 8.42 8.36 3hliD1 LYS 302 HA -0.01 0.01 0.39 -0.75 4.32 3.96 3hliD1 LYS 302 HB2 0.08 0.15 -0.32 -0.04 1.87 1.74 3hliD1 LYS 302 HB3 0.12 -0.00 0.03 -0.04 1.79 1.90 3hliD1 LYS 302 HG2 0.05 -0.04 -0.00 -0.04 1.46 1.43 3hliD1 LYS 302 HG3 0.14 0.16 -0.13 -0.04 1.46 1.59 3hliD1 LYS 302 HD2 0.06 -0.06 0.06 -0.04 1.69 1.71 3hliD1 LYS 302 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3hliD1 LYS 302 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 3hliD1 LYS 302 HE3 0.19 0.01 -0.00 -0.04 2.99 3.15 3hliD1 LYS 303 H 0.05 0.09 0.13 -0.55 8.42 8.14 3hliD1 LYS 303 HA 0.05 -0.03 0.36 -0.75 4.32 3.95 3hliD1 LYS 303 HB2 0.05 -0.03 0.08 -0.04 1.87 1.94 3hliD1 LYS 303 HB3 0.01 0.10 -0.08 -0.04 1.79 1.78 3hliD1 LYS 303 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 3hliD1 LYS 303 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.50 3hliD1 LYS 303 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 3hliD1 LYS 303 HD3 -0.06 0.13 -0.06 -0.04 1.68 1.64 3hliD1 LYS 303 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 3hliD1 LYS 303 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.93 3hliD1 GLN 304 H 0.12 0.06 0.20 -0.55 8.47 8.31 3hliD1 GLN 304 HA 0.29 0.17 0.64 -0.75 4.36 4.71 3hliD1 GLN 304 HB2 0.21 -0.01 0.15 -0.04 2.15 2.46 3hliD1 GLN 304 HB3 0.30 -0.09 0.23 -0.04 2.02 2.42 3hliD1 GLN 304 HG2 0.13 0.10 0.13 -0.04 2.40 2.72 3hliD1 GLN 304 HG3 0.27 0.03 0.17 -0.04 2.39 2.82 3hliD1 GLN 304 HE21 0.25 0.02 0.23 -0.04 6.97 7.42 3hliD1 GLN 304 HE22 0.19 0.08 0.11 -0.04 7.69 8.03 3hliD1 TYR 305 H 0.43 0.19 0.18 -0.55 8.29 8.54 3hliD1 TYR 305 HA 0.10 0.09 0.33 -0.75 4.56 4.32 3hliD1 TYR 305 HB2 0.23 0.08 -0.06 -0.04 3.06 3.28 3hliD1 TYR 305 HB3 0.09 -0.01 0.14 -0.04 2.98 3.15 3hliD1 TYR 305 HD2 -0.53 0.05 -0.00 -0.04 7.15 6.63 3hliD1 TYR 305 HE2 -0.48 0.02 -0.04 -0.04 6.85 6.32 3hliD1 CYS 306 H 0.14 0.07 -0.22 -0.55 8.50 7.94 3hliD1 CYS 306 HA -0.29 0.03 0.23 -0.75 4.58 3.79 3hliD1 CYS 306 HB2 0.02 0.06 0.03 -0.04 2.97 3.04 3hliD1 CYS 306 HB3 0.07 0.17 -0.17 -0.04 2.97 3.00 3hliD1 GLU 307 H -0.01 0.44 -0.60 -0.55 8.60 7.88 3hliD1 GLU 307 HA -0.04 0.18 0.78 -0.75 4.29 4.45 3hliD1 GLU 307 HB2 -0.01 0.08 0.02 -0.04 2.09 2.15 3hliD1 GLU 307 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 3hliD1 GLU 307 HG2 0.04 0.08 -0.04 -0.04 2.34 2.37 3hliD1 GLU 307 HG3 0.08 -0.09 -0.08 -0.04 2.34 2.21 3hliD1 THR 308 H -0.21 0.42 -0.14 -0.55 8.28 7.81 3hliD1 THR 308 HA -0.22 0.08 0.64 -0.75 4.39 4.14 3hliD1 THR 308 HB -0.34 -0.05 0.09 -0.04 4.32 3.98 3hliD1 THR 308 HG23 -0.67 0.01 -0.07 -0.04 1.22 0.45 3hliD1 LEU 309 H -0.20 0.12 0.13 -0.55 8.37 7.88 3hliD1 LEU 309 HA -0.14 0.17 0.77 -0.75 4.35 4.39 3hliD1 LEU 309 HB2 -0.18 -0.10 0.10 -0.04 1.64 1.42 3hliD1 LEU 309 HB3 -0.20 0.08 0.03 -0.04 1.64 1.50 3hliD1 LEU 309 HG -0.14 -0.01 0.01 -0.04 1.64 1.46 3hliD1 LEU 309 HD13 -0.16 0.01 -0.15 -0.04 0.93 0.60 3hliD1 LEU 309 HD23 -0.09 0.04 -0.12 -0.04 0.89 0.68 3hliD1 LYS 310 H -0.18 0.22 0.15 -0.55 8.42 8.06 3hliD1 LYS 310 HA -0.26 0.14 0.43 -0.75 4.32 3.87 3hliD1 LYS 310 HB2 -0.77 0.02 0.00 -0.04 1.87 1.08 3hliD1 LYS 310 HB3 -0.31 0.00 0.06 -0.04 1.79 1.49 3hliD1 LYS 310 HG2 -0.14 -0.07 0.19 -0.04 1.46 1.40 3hliD1 LYS 310 HG3 -0.30 0.01 0.03 -0.04 1.46 1.16 3hliD1 LYS 310 HD2 -0.16 -0.05 0.00 -0.04 1.69 1.44 3hliD1 LYS 310 HD3 -0.17 0.05 -0.09 -0.04 1.68 1.43 3hliD1 LYS 310 HE2 0.11 -0.04 0.03 -0.04 2.99 3.05 3hliD1 LYS 310 HE3 -0.01 0.08 0.04 -0.04 2.99 3.07 3hliD1 PHE 311 H -0.09 0.07 -0.14 -0.55 8.34 7.62 3hliD1 PHE 311 HA -0.04 0.23 0.85 -0.75 4.62 4.90 3hliD1 PHE 311 HB2 -0.10 0.03 -0.01 -0.04 3.15 3.03 3hliD1 PHE 311 HB3 0.10 -0.00 0.10 -0.04 3.06 3.22 3hliD1 PHE 311 HD2 0.10 0.01 -0.01 -0.04 7.28 7.34 3hliD1 PHE 311 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 3hliD1 PHE 311 HZ 0.04 0.00 -0.02 -0.04 7.32 7.29 3hliD1 GLY 312 H -0.15 0.11 -0.41 -0.55 8.43 7.43 3hliD1 GLY 312 HA2 -0.14 0.05 0.27 -0.51 4.01 3.69 3hliD1 GLY 312 HA3 -0.10 0.15 0.51 -0.51 4.01 4.05 3hliD1 ILE 313 H -0.12 0.15 0.13 -0.55 8.25 7.86 3hliD1 ILE 313 HA -0.23 0.06 0.61 -0.75 4.18 3.88 3hliD1 ILE 313 HB -0.06 -0.01 0.18 -0.04 1.89 1.96 3hliD1 ILE 313 HG12 -0.09 0.03 0.00 -0.04 1.49 1.40 3hliD1 ILE 313 HG13 -0.10 -0.08 0.04 -0.04 1.21 1.03 3hliD1 ILE 313 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.81 3hliD1 ILE 313 HD13 -0.04 0.01 0.03 -0.04 0.88 0.83 3hliD1 PHE 314 H -0.30 0.12 0.05 -0.55 8.34 7.66 3hliD1 PHE 314 HA 0.01 0.15 0.16 -0.75 4.62 4.19 3hliD1 PHE 314 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.17 3hliD1 PHE 314 HB3 -0.01 0.01 0.05 -0.04 3.06 3.07 3hliD1 PHE 314 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 3hliD1 PHE 314 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.28 3hliD1 PHE 314 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.23