============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 10 0.900 12.112 12.924 4.789 -99.200 -91.000 TYR 14 0.840 21.468 20.593 4.064 -99.200 -91.000 TYR 17 0.840 8.186 25.186 9.711 -99.200 -91.000 PHE 32 1.000 22.646 27.023 7.403 -99.200 -91.000 PHE 38 1.000 25.778 25.445 19.492 -99.200 -91.000 HIS 44 0.900 15.159 38.280 9.149 -99.200 -91.000 TRP 46 1.040 15.991 36.536 19.987 -99.200 -91.000 TRP6 46 1.020 14.427 37.839 21.188 -99.200 -91.000 HIS 57 0.900 9.193 16.791 1.078 -99.200 -91.000 HIS 68 0.900 8.228 18.093 15.868 -99.200 -91.000 HIS 77 0.900 28.029 39.287 14.755 -99.200 -91.000 TYR 80 0.840 19.641 41.642 13.897 -99.200 -91.000 TRP 127 1.040 9.201 23.174 4.728 -99.200 -91.000 TRP6 127 1.020 11.333 22.782 5.675 -99.200 -91.000 PHE 156 1.000 18.963 45.217 -2.003 -99.200 -91.000 TYR 159 0.840 26.062 43.648 -1.043 -99.200 -91.000 PHE 177 1.000 7.525 36.505 -1.536 -99.200 -91.000 HIS 192 0.900 30.403 28.897 -0.147 -99.200 -91.000 TYR 197 0.840 18.669 43.262 3.056 -99.200 -91.000 PHE 208 1.000 20.559 34.112 -0.286 -99.200 -91.000 PHE 214 1.000 28.898 37.360 9.937 -99.200 -91.000 TRP 217 1.040 29.554 35.428 17.083 -99.200 -91.000 TRP6 217 1.020 27.531 34.532 16.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1au8A1 ILE 16 HA 0.09 -0.09 0.13 -0.75 4.18 3.55 1au8A1 ILE 16 HB 0.00 -0.01 -0.20 -0.04 1.89 1.64 1au8A1 ILE 16 HG12 0.03 -0.07 -0.21 -0.04 1.49 1.20 1au8A1 ILE 16 HG13 -0.03 0.04 -0.24 -0.04 1.21 0.95 1au8A1 ILE 16 HG23 0.01 -0.04 -0.43 -0.04 0.93 0.44 1au8A1 ILE 16 HD13 0.06 -0.02 -0.26 -0.04 0.88 0.62 1au8A1 ILE 17 H 0.03 0.63 0.11 -0.55 8.25 8.47 1au8A1 ILE 17 HA -0.04 0.21 0.88 -0.75 4.18 4.47 1au8A1 ILE 17 HB -0.07 -0.06 -0.00 -0.04 1.89 1.71 1au8A1 ILE 17 HG12 -0.31 0.14 -0.32 -0.04 1.49 0.97 1au8A1 ILE 17 HG13 -0.17 0.02 -0.39 -0.04 1.21 0.63 1au8A1 ILE 17 HG23 -0.11 0.04 -0.19 -0.04 0.93 0.62 1au8A1 ILE 17 HD13 -0.83 -0.01 -0.18 -0.04 0.88 -0.18 1au8A1 GLY 18 H -0.03 0.18 0.19 -0.55 8.43 8.22 1au8A1 GLY 18 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.84 1au8A1 GLY 18 HA3 -0.02 0.27 0.55 -0.51 4.01 4.31 1au8A1 GLY 19 H -0.01 0.08 -0.37 -0.55 8.43 7.59 1au8A1 GLY 19 HA2 -0.01 0.08 0.72 -0.51 4.01 4.30 1au8A1 GLY 19 HA3 -0.01 0.09 0.18 -0.51 4.01 3.75 1au8A1 ARG 20 H -0.02 0.57 0.35 -0.55 8.46 8.80 1au8A1 ARG 20 HA -0.01 0.14 0.78 -0.75 4.34 4.49 1au8A1 ARG 20 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 1au8A1 ARG 20 HB3 -0.01 0.01 -0.07 -0.04 1.80 1.68 1au8A1 ARG 20 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 1au8A1 ARG 20 HG3 -0.02 0.13 -0.23 -0.04 1.67 1.51 1au8A1 ARG 20 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.03 1au8A1 ARG 20 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1au8A1 GLU 21 H -0.01 0.09 0.12 -0.55 8.60 8.26 1au8A1 GLU 21 HA -0.04 0.15 0.70 -0.75 4.29 4.35 1au8A1 GLU 21 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1au8A1 GLU 21 HB3 0.02 -0.07 0.11 -0.04 1.99 2.01 1au8A1 GLU 21 HG2 0.15 0.27 -0.11 -0.04 2.34 2.60 1au8A1 GLU 21 HG3 0.03 0.07 -0.00 -0.04 2.34 2.39 1au8A1 SER 22 H -0.04 0.52 0.23 -0.55 8.46 8.62 1au8A1 SER 22 HA -0.03 0.00 0.37 -0.75 4.49 4.08 1au8A1 SER 22 HB2 -0.02 -0.02 -0.09 -0.04 3.95 3.78 1au8A1 SER 22 HB3 -0.06 0.01 -0.04 -0.04 3.93 3.80 1au8A1 ARG 23 H -0.04 0.07 0.07 -0.55 8.46 8.01 1au8A1 ARG 23 HA -0.10 0.13 0.64 -0.75 4.34 4.27 1au8A1 ARG 23 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 1au8A1 ARG 23 HB3 -0.04 -0.06 0.10 -0.04 1.80 1.76 1au8A1 ARG 23 HG2 -0.06 0.15 -0.21 -0.04 1.67 1.51 1au8A1 ARG 23 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 1au8A1 ARG 23 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 1au8A1 ARG 23 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 1au8A1 PRO 24 HA -0.60 -0.02 0.51 -0.51 4.44 3.81 1au8A1 PRO 24 HB2 -0.19 0.02 0.05 -0.04 2.28 2.12 1au8A1 PRO 24 HB3 -0.62 -0.03 0.06 -0.04 2.02 1.40 1au8A1 PRO 24 HG2 -0.31 0.01 0.07 -0.04 2.03 1.77 1au8A1 PRO 24 HG3 -1.14 0.06 0.08 -0.04 2.03 0.99 1au8A1 PRO 24 HD2 -0.17 0.06 0.18 -0.04 3.68 3.71 1au8A1 PRO 24 HD3 -0.23 0.20 0.24 -0.04 3.65 3.82 1au8A1 HIS 25 H -0.38 0.15 0.12 -0.55 8.41 7.76 1au8A1 HIS 25 HA 0.01 0.06 0.20 -0.75 4.63 4.16 1au8A1 HIS 25 HB2 -0.02 0.14 -0.09 -0.04 3.26 3.25 1au8A1 HIS 25 HB3 -0.00 0.03 0.11 -0.04 3.20 3.29 1au8A1 HIS 25 HD2 -0.04 0.04 -0.24 -0.04 6.97 6.69 1au8A1 HIS 25 HE1 0.09 0.04 -0.11 -0.04 7.75 7.72 1au8A1 SER 26 H -0.05 0.32 -0.32 -0.55 8.46 7.86 1au8A1 SER 26 HA 0.00 0.17 0.52 -0.75 4.49 4.43 1au8A1 SER 26 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 1au8A1 SER 26 HB3 -0.02 0.01 -0.10 -0.04 3.93 3.77 1au8A1 ARG 27 H -0.10 0.06 -0.33 -0.55 8.46 7.54 1au8A1 ARG 27 HA -0.36 0.19 0.73 -0.75 4.34 4.14 1au8A1 ARG 27 HB2 -0.25 -0.01 0.15 -0.04 1.90 1.75 1au8A1 ARG 27 HB3 -0.58 -0.03 0.12 -0.04 1.80 1.28 1au8A1 ARG 27 HG2 -0.02 0.14 -0.14 -0.04 1.67 1.61 1au8A1 ARG 27 HG3 -0.08 -0.07 -0.31 -0.04 1.67 1.16 1au8A1 ARG 27 HD2 -0.08 -0.00 -0.09 -0.04 3.22 3.00 1au8A1 ARG 27 HD3 0.05 -0.00 -0.08 -0.04 3.22 3.15 1au8A1 PRO 28 HA -0.01 0.15 0.42 -0.51 4.44 4.50 1au8A1 PRO 28 HB2 0.05 -0.19 -0.28 -0.04 2.28 1.82 1au8A1 PRO 28 HB3 0.03 0.19 0.01 -0.04 2.02 2.20 1au8A1 PRO 28 HG2 0.10 0.06 -0.10 -0.04 2.03 2.06 1au8A1 PRO 28 HG3 0.06 0.09 -0.03 -0.04 2.03 2.11 1au8A1 PRO 28 HD2 -0.08 0.09 -0.01 -0.04 3.68 3.63 1au8A1 PRO 28 HD3 -0.03 0.22 -0.32 -0.04 3.65 3.48 1au8A1 TYR 29 H -0.89 0.02 -0.50 -0.55 8.29 6.36 1au8A1 TYR 29 HA 0.12 0.17 0.74 -0.75 4.56 4.84 1au8A1 TYR 29 HB2 0.20 -0.11 0.20 -0.04 3.06 3.30 1au8A1 TYR 29 HB3 0.12 0.20 0.03 -0.04 2.98 3.29 1au8A1 TYR 29 HD2 0.10 0.06 -0.14 -0.04 7.15 7.13 1au8A1 TYR 29 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1au8A1 MET 30 H -0.18 0.37 0.01 -0.55 8.47 8.13 1au8A1 MET 30 HA 0.31 0.12 0.50 -0.75 4.52 4.69 1au8A1 MET 30 HB2 0.10 0.08 0.21 -0.04 2.15 2.50 1au8A1 MET 30 HB3 0.32 -0.01 0.05 -0.04 2.03 2.35 1au8A1 MET 30 HG2 -0.31 -0.05 0.13 -0.04 2.63 2.36 1au8A1 MET 30 HG3 -0.18 -0.06 0.06 -0.04 2.56 2.34 1au8A1 MET 30 HE3 0.14 0.00 0.06 -0.04 2.10 2.26 1au8A1 ALA 31 H 0.36 0.57 0.39 -0.55 8.40 9.18 1au8A1 ALA 31 HA 0.17 0.31 0.98 -0.75 4.34 5.05 1au8A1 ALA 31 HB3 0.12 -0.04 -0.21 -0.04 1.41 1.25 1au8A1 TYR 32 H 0.04 0.59 0.32 -0.55 8.29 8.69 1au8A1 TYR 32 HA -0.15 0.21 0.99 -0.75 4.56 4.86 1au8A1 TYR 32 HB2 -1.27 -0.03 -0.00 -0.04 3.06 1.72 1au8A1 TYR 32 HB3 -0.43 -0.05 0.18 -0.04 2.98 2.65 1au8A1 TYR 32 HD2 -0.34 -0.03 -0.02 -0.04 7.15 6.72 1au8A1 TYR 32 HE2 -0.13 0.00 -0.06 -0.04 6.85 6.61 1au8A1 LEU 33 H -0.42 0.73 0.25 -0.55 8.37 8.38 1au8A1 LEU 33 HA -0.22 0.25 1.08 -0.75 4.35 4.71 1au8A1 LEU 33 HB2 -0.20 -0.09 -0.01 -0.04 1.64 1.30 1au8A1 LEU 33 HB3 -0.16 0.00 -0.21 -0.04 1.64 1.23 1au8A1 LEU 33 HG -0.06 0.08 -0.57 -0.04 1.64 1.05 1au8A1 LEU 33 HD13 -0.08 -0.01 -0.24 -0.04 0.93 0.56 1au8A1 LEU 33 HD23 -0.05 -0.03 -0.50 -0.04 0.89 0.28 1au8A1 GLN 34 H -0.22 0.67 0.24 -0.55 8.47 8.61 1au8A1 GLN 34 HA -0.26 0.20 0.97 -0.75 4.36 4.52 1au8A1 GLN 34 HB2 -0.12 -0.09 0.25 -0.04 2.15 2.15 1au8A1 GLN 34 HB3 -0.11 -0.01 0.11 -0.04 2.02 1.96 1au8A1 GLN 34 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.30 1au8A1 GLN 34 HG3 -0.32 -0.01 -0.25 -0.04 2.39 1.77 1au8A1 GLN 34 HE21 -0.08 -0.03 -0.11 -0.04 6.97 6.71 1au8A1 GLN 34 HE22 -0.06 -0.03 -0.05 -0.04 7.69 7.50 1au8A1 ILE 35 H -0.16 0.71 0.26 -0.55 8.25 8.52 1au8A1 ILE 35 HA -0.17 0.11 1.11 -0.75 4.18 4.47 1au8A1 ILE 35 HB -0.13 0.01 -0.00 -0.04 1.89 1.73 1au8A1 ILE 35 HG12 -0.18 0.01 -0.17 -0.04 1.49 1.11 1au8A1 ILE 35 HG13 -0.18 -0.17 -0.57 -0.04 1.21 0.25 1au8A1 ILE 35 HG23 -0.20 0.00 -0.26 -0.04 0.93 0.43 1au8A1 ILE 35 HD13 -0.13 0.01 -0.23 -0.04 0.88 0.49 1au8A1 GLN 36 H -0.16 0.73 0.25 -0.55 8.47 8.74 1au8A1 GLN 36 HA -0.12 -0.07 0.42 -0.75 4.36 3.83 1au8A1 GLN 36 HB2 -0.10 0.21 -0.10 -0.04 2.15 2.12 1au8A1 GLN 36 HB3 -0.09 0.07 0.11 -0.04 2.02 2.07 1au8A1 GLN 36 HG2 -0.20 -0.15 0.13 -0.04 2.40 2.14 1au8A1 GLN 36 HG3 -0.23 -0.00 -0.10 -0.04 2.39 2.01 1au8A1 GLN 36 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 1au8A1 GLN 36 HE22 -0.10 0.10 -0.11 -0.04 7.69 7.54 1au8A1 SER 36 H -0.07 0.05 0.14 -0.55 8.46 8.03 1au8A1 SER 36 HA -0.06 0.14 0.55 -0.75 4.49 4.36 1au8A1 SER 36 HB2 -0.05 0.00 0.06 -0.04 3.95 3.92 1au8A1 SER 36 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 1au8A1 PRO 36 HA -0.04 0.02 0.31 -0.51 4.44 4.22 1au8A1 PRO 36 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1au8A1 PRO 36 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1au8A1 PRO 36 HG2 -0.02 0.05 -0.21 -0.04 2.03 1.80 1au8A1 PRO 36 HG3 -0.02 0.04 -0.02 -0.04 2.03 2.00 1au8A1 PRO 36 HD2 -0.03 0.17 0.33 -0.04 3.68 4.11 1au8A1 PRO 36 HD3 -0.02 0.06 0.14 -0.04 3.65 3.78 1au8A1 ALA 37 H -0.03 0.12 0.07 -0.55 8.40 8.01 1au8A1 ALA 37 HA -0.05 0.08 0.45 -0.75 4.34 4.07 1au8A1 ALA 37 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 1au8A1 GLY 38 H -0.04 0.20 0.44 -0.55 8.43 8.47 1au8A1 GLY 38 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.68 1au8A1 GLY 38 HA3 -0.01 0.14 0.70 -0.51 4.01 4.32 1au8A1 GLN 39 H -0.05 0.28 0.25 -0.55 8.47 8.41 1au8A1 GLN 39 HA -0.03 -0.01 0.44 -0.75 4.36 4.00 1au8A1 GLN 39 HB2 -0.05 0.07 -0.19 -0.04 2.15 1.94 1au8A1 GLN 39 HB3 -0.07 0.45 0.23 -0.04 2.02 2.59 1au8A1 GLN 39 HG2 -0.03 -0.07 0.00 -0.04 2.40 2.26 1au8A1 GLN 39 HG3 -0.05 -0.04 -0.09 -0.04 2.39 2.18 1au8A1 GLN 39 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 1au8A1 GLN 39 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.61 1au8A1 SER 40 H -0.07 0.22 0.10 -0.55 8.46 8.17 1au8A1 SER 40 HA -0.03 0.04 0.44 -0.75 4.49 4.19 1au8A1 SER 40 HB2 -0.03 0.14 -0.06 -0.04 3.95 3.95 1au8A1 SER 40 HB3 -0.07 0.01 -0.07 -0.04 3.93 3.76 1au8A1 ARG 41 H -0.05 0.20 0.19 -0.55 8.46 8.26 1au8A1 ARG 41 HA -0.21 0.30 1.05 -0.75 4.34 4.73 1au8A1 ARG 41 HB2 -0.27 0.09 0.15 -0.04 1.90 1.82 1au8A1 ARG 41 HB3 -0.10 -0.06 -0.08 -0.04 1.80 1.53 1au8A1 ARG 41 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1au8A1 ARG 41 HG3 0.09 0.04 -0.04 -0.04 1.67 1.72 1au8A1 ARG 41 HD2 0.01 0.02 -0.08 -0.04 3.22 3.14 1au8A1 ARG 41 HD3 -0.01 -0.09 0.10 -0.04 3.22 3.17 1au8A1 CYS 42 H -0.25 0.48 0.38 -0.55 8.50 8.56 1au8A1 CYS 42 HA -0.01 0.08 0.63 -0.75 4.58 4.53 1au8A1 CYS 42 HB2 -0.11 -0.05 -0.03 -0.04 2.97 2.74 1au8A1 CYS 42 HB3 -0.06 0.22 0.19 -0.04 2.97 3.28 1au8A1 GLY 43 H 0.06 0.69 0.23 -0.55 8.43 8.87 1au8A1 GLY 43 HA2 0.21 0.23 1.07 -0.51 4.01 5.01 1au8A1 GLY 43 HA3 0.25 -0.04 0.44 -0.51 4.01 4.15 1au8A1 GLY 44 H 0.29 0.40 0.37 -0.55 8.43 8.95 1au8A1 GLY 44 HA2 0.20 0.39 0.44 -0.51 4.01 4.53 1au8A1 GLY 44 HA3 0.09 -0.03 0.35 -0.51 4.01 3.91 1au8A1 PHE 45 H -0.17 0.59 0.37 -0.55 8.34 8.58 1au8A1 PHE 45 HA 0.21 0.33 0.79 -0.75 4.62 5.19 1au8A1 PHE 45 HB2 0.21 0.01 0.07 -0.04 3.15 3.41 1au8A1 PHE 45 HB3 0.26 0.01 0.03 -0.04 3.06 3.32 1au8A1 PHE 45 HD2 0.07 0.03 -0.15 -0.04 7.28 7.19 1au8A1 PHE 45 HE2 0.05 0.04 -0.14 -0.04 7.38 7.29 1au8A1 PHE 45 HZ 0.07 -0.04 -0.15 -0.04 7.32 7.16 1au8A1 LEU 46 H 0.31 0.65 0.31 -0.55 8.37 9.08 1au8A1 LEU 46 HA 0.08 0.12 0.72 -0.75 4.35 4.51 1au8A1 LEU 46 HB2 0.16 0.10 0.10 -0.04 1.64 1.96 1au8A1 LEU 46 HB3 0.20 -0.03 0.04 -0.04 1.64 1.80 1au8A1 LEU 46 HG 0.10 -0.02 -0.07 -0.04 1.64 1.60 1au8A1 LEU 46 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 1au8A1 LEU 46 HD23 0.09 -0.03 -0.26 -0.04 0.89 0.64 1au8A1 VAL 47 H 0.07 0.53 0.44 -0.55 8.24 8.72 1au8A1 VAL 47 HA 0.10 0.21 0.94 -0.75 4.13 4.63 1au8A1 VAL 47 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1au8A1 VAL 47 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 1au8A1 VAL 47 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 1au8A1 ARG 48 H 0.09 0.36 0.31 -0.55 8.46 8.67 1au8A1 ARG 48 HA 0.07 0.14 0.36 -0.75 4.34 4.15 1au8A1 ARG 48 HB2 0.07 0.17 -0.13 -0.04 1.90 1.97 1au8A1 ARG 48 HB3 0.20 -0.13 0.05 -0.04 1.80 1.89 1au8A1 ARG 48 HG2 0.08 -0.19 0.17 -0.04 1.67 1.69 1au8A1 ARG 48 HG3 0.05 0.09 0.18 -0.04 1.67 1.94 1au8A1 ARG 48 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 1au8A1 ARG 48 HD3 0.02 0.06 0.00 -0.04 3.22 3.26 1au8A1 GLU 49 H 0.06 0.22 0.16 -0.55 8.60 8.50 1au8A1 GLU 49 HA 0.04 0.12 0.40 -0.75 4.29 4.10 1au8A1 GLU 49 HB2 0.03 -0.00 0.16 -0.04 2.09 2.24 1au8A1 GLU 49 HB3 0.02 0.05 0.18 -0.04 1.99 2.19 1au8A1 GLU 49 HG2 0.02 0.05 0.09 -0.04 2.34 2.46 1au8A1 GLU 49 HG3 0.03 0.03 0.06 -0.04 2.34 2.43 1au8A1 ASP 50 H 0.07 -0.03 -0.43 -0.55 8.40 7.47 1au8A1 ASP 50 HA -0.10 0.22 0.81 -0.75 4.63 4.81 1au8A1 ASP 50 HB2 -0.24 0.09 0.07 -0.04 2.71 2.59 1au8A1 ASP 50 HB3 -0.06 -0.04 -0.14 -0.04 2.70 2.42 1au8A1 PHE 51 H 0.11 0.28 -0.10 -0.55 8.34 8.07 1au8A1 PHE 51 HA -0.04 0.46 1.14 -0.75 4.62 5.43 1au8A1 PHE 51 HB2 -0.04 -0.13 -0.04 -0.04 3.15 2.90 1au8A1 PHE 51 HB3 -0.07 0.01 -0.16 -0.04 3.06 2.81 1au8A1 PHE 51 HD2 -0.06 -0.12 -0.25 -0.04 7.28 6.81 1au8A1 PHE 51 HE2 -0.07 0.04 -0.12 -0.04 7.38 7.19 1au8A1 PHE 51 HZ -0.07 0.17 -0.06 -0.04 7.32 7.32 1au8A1 VAL 52 H 0.08 0.57 0.33 -0.55 8.24 8.68 1au8A1 VAL 52 HA -0.01 0.19 0.97 -0.75 4.13 4.53 1au8A1 VAL 52 HB -0.01 -0.02 0.03 -0.04 2.12 2.09 1au8A1 VAL 52 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.59 1au8A1 VAL 52 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.66 1au8A1 LEU 53 H -0.35 0.69 0.38 -0.55 8.37 8.54 1au8A1 LEU 53 HA -0.13 0.22 1.02 -0.75 4.35 4.70 1au8A1 LEU 53 HB2 -0.34 -0.05 0.06 -0.04 1.64 1.26 1au8A1 LEU 53 HB3 -1.28 0.01 0.13 -0.04 1.64 0.46 1au8A1 LEU 53 HG -0.13 0.04 -0.05 -0.04 1.64 1.46 1au8A1 LEU 53 HD13 0.03 0.03 -0.06 -0.04 0.93 0.89 1au8A1 LEU 53 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.82 1au8A1 THR 54 H -0.07 0.61 0.36 -0.55 8.28 8.64 1au8A1 THR 54 HA -0.00 0.31 0.73 -0.75 4.39 4.66 1au8A1 THR 54 HB -0.03 0.03 -0.09 -0.04 4.32 4.19 1au8A1 THR 54 HG23 -0.04 0.01 -0.31 -0.04 1.22 0.84 1au8A1 ALA 55 H -0.07 0.22 0.13 -0.55 8.40 8.13 1au8A1 ALA 55 HA -0.07 0.22 0.60 -0.75 4.34 4.34 1au8A1 ALA 55 HB3 -0.17 0.02 0.04 -0.04 1.41 1.27 1au8A1 ALA 56 H -0.17 0.11 -0.30 -0.55 8.40 7.49 1au8A1 ALA 56 HA -0.17 0.13 0.18 -0.75 4.34 3.73 1au8A1 ALA 56 HB3 -0.71 0.08 0.04 -0.04 1.41 0.78 1au8A1 HIS 57 H -0.10 0.05 -0.33 -0.55 8.41 7.49 1au8A1 HIS 57 HA 0.02 0.12 0.36 -0.75 4.63 4.37 1au8A1 HIS 57 HB2 0.13 0.06 0.08 -0.04 3.26 3.49 1au8A1 HIS 57 HB3 0.16 -0.06 0.01 -0.04 3.20 3.27 1au8A1 HIS 57 HD2 0.03 0.03 -0.17 -0.04 6.97 6.81 1au8A1 HIS 57 HE1 0.02 0.11 0.10 -0.04 7.75 7.93 1au8A1 CYS 58 H -0.24 0.27 -0.75 -0.55 8.50 7.24 1au8A1 CYS 58 HA -0.10 0.13 0.42 -0.75 4.58 4.28 1au8A1 CYS 58 HB2 -0.15 0.21 -0.08 -0.04 2.97 2.91 1au8A1 CYS 58 HB3 -0.13 -0.02 -0.02 -0.04 2.97 2.75 1au8A1 TRP 59 H 0.14 0.30 -0.57 -0.55 7.97 7.29 1au8A1 TRP 59 HA -0.07 -0.02 0.32 -0.75 4.62 4.09 1au8A1 TRP 59 HB2 -0.11 0.07 0.06 -0.04 3.23 3.21 1au8A1 TRP 59 HB3 -0.05 -0.02 -0.02 -0.04 3.23 3.10 1au8A1 TRP 59 HD1 -0.03 -0.04 -0.08 -0.04 7.22 7.03 1au8A1 TRP 59 HE1 -0.00 0.04 0.02 -0.04 10.20 10.21 1au8A1 TRP 59 HE3 0.00 0.02 -0.29 -0.04 7.59 7.29 1au8A1 TRP 59 HZ2 -0.00 0.01 -0.08 -0.04 7.44 7.33 1au8A1 TRP 59 HZ3 0.01 -0.02 -0.12 -0.04 7.13 6.96 1au8A1 TRP 59 HH2 0.00 -0.03 -0.09 -0.04 7.19 7.04 1au8A1 GLY 60 H -1.22 0.28 0.12 -0.55 8.43 7.06 1au8A1 GLY 60 HA2 -0.83 0.12 0.52 -0.51 4.01 3.31 1au8A1 GLY 60 HA3 -0.52 0.05 0.17 -0.51 4.01 3.20 1au8A1 SER 61 H -0.55 0.16 0.11 -0.55 8.46 7.62 1au8A1 SER 61 HA -0.44 0.12 0.44 -0.75 4.49 3.85 1au8A1 SER 61 HB2 -0.10 0.03 0.08 -0.04 3.95 3.92 1au8A1 SER 61 HB3 -0.18 0.01 0.11 -0.04 3.93 3.84 1au8A1 ASN 63 H -0.28 0.10 -0.10 -0.55 8.53 7.70 1au8A1 ASN 63 HA -0.15 0.25 0.77 -0.75 4.76 4.88 1au8A1 ASN 63 HB2 -0.10 0.06 -0.12 -0.04 2.88 2.68 1au8A1 ASN 63 HB3 -0.12 -0.14 0.08 -0.04 2.79 2.57 1au8A1 ASN 63 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.87 1au8A1 ASN 63 HD22 -0.08 0.12 0.09 -0.04 7.74 7.83 1au8A1 ILE 64 H -0.13 0.28 0.08 -0.55 8.25 7.93 1au8A1 ILE 64 HA -0.15 0.35 1.10 -0.75 4.18 4.72 1au8A1 ILE 64 HB -0.13 -0.05 0.01 -0.04 1.89 1.68 1au8A1 ILE 64 HG12 -0.22 0.08 -0.16 -0.04 1.49 1.15 1au8A1 ILE 64 HG13 -0.29 -0.14 -0.66 -0.04 1.21 0.09 1au8A1 ILE 64 HG23 -0.13 0.01 -0.31 -0.04 0.93 0.47 1au8A1 ILE 64 HD13 -0.23 -0.03 -0.13 -0.04 0.88 0.45 1au8A1 ASN 65 H -0.12 0.74 0.27 -0.55 8.53 8.87 1au8A1 ASN 65 HA -0.06 0.07 0.84 -0.75 4.76 4.86 1au8A1 ASN 65 HB2 -0.08 -0.03 -0.02 -0.04 2.88 2.71 1au8A1 ASN 65 HB3 -0.08 -0.02 0.16 -0.04 2.79 2.81 1au8A1 ASN 65 HD21 -0.13 0.00 -0.12 -0.04 7.03 6.74 1au8A1 ASN 65 HD22 -0.10 -0.02 -0.08 -0.04 7.74 7.50 1au8A1 VAL 66 H -0.03 0.62 0.26 -0.55 8.24 8.54 1au8A1 VAL 66 HA -0.04 0.23 0.88 -0.75 4.13 4.44 1au8A1 VAL 66 HB -0.01 0.09 0.11 -0.04 2.12 2.26 1au8A1 VAL 66 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1au8A1 VAL 66 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 1au8A1 THR 67 H 0.02 0.67 0.36 -0.55 8.28 8.78 1au8A1 THR 67 HA 0.07 0.27 1.08 -0.75 4.39 5.06 1au8A1 THR 67 HB 0.09 -0.04 0.19 -0.04 4.32 4.52 1au8A1 THR 67 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 1au8A1 LEU 68 H -0.05 0.69 0.36 -0.55 8.37 8.83 1au8A1 LEU 68 HA 0.07 0.28 1.02 -0.75 4.35 4.97 1au8A1 LEU 68 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.70 1au8A1 LEU 68 HB3 0.04 0.05 0.11 -0.04 1.64 1.81 1au8A1 LEU 68 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 1au8A1 LEU 68 HD13 0.09 0.03 -0.13 -0.04 0.93 0.87 1au8A1 LEU 68 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.61 1au8A1 GLY 69 H 0.10 0.32 0.19 -0.55 8.43 8.49 1au8A1 GLY 69 HA2 0.13 0.23 0.32 -0.51 4.01 4.18 1au8A1 GLY 69 HA3 0.04 0.28 0.35 -0.51 4.01 4.17 1au8A1 ALA 70 H 0.16 0.12 -0.33 -0.55 8.40 7.80 1au8A1 ALA 70 HA 0.20 0.11 0.62 -0.75 4.34 4.52 1au8A1 ALA 70 HB3 -0.03 0.01 -0.20 -0.04 1.41 1.16 1au8A1 HIS 71 H 0.20 0.07 0.05 -0.55 8.41 8.19 1au8A1 HIS 71 HA 0.08 0.20 0.76 -0.75 4.63 4.91 1au8A1 HIS 71 HB2 -0.50 0.01 0.07 -0.04 3.26 2.79 1au8A1 HIS 71 HB3 -0.05 -0.06 0.17 -0.04 3.20 3.21 1au8A1 HIS 71 HD2 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1au8A1 HIS 71 HE1 -0.13 0.27 -0.03 -0.04 7.75 7.82 1au8A1 ASN 72 H 0.14 0.10 0.16 -0.55 8.53 8.39 1au8A1 ASN 72 HA 0.02 0.36 0.77 -0.75 4.76 5.15 1au8A1 ASN 72 HB2 0.09 0.02 0.03 -0.04 2.88 2.97 1au8A1 ASN 72 HB3 0.07 -0.02 0.18 -0.04 2.79 2.97 1au8A1 ASN 72 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 1au8A1 ASN 72 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1au8A1 ILE 73 H -0.13 0.67 0.25 -0.55 8.25 8.49 1au8A1 ILE 73 HA -0.25 0.10 0.57 -0.75 4.18 3.85 1au8A1 ILE 73 HB -0.85 0.00 0.10 -0.04 1.89 1.10 1au8A1 ILE 73 HG12 -1.49 0.00 -0.00 -0.04 1.49 -0.04 1au8A1 ILE 73 HG13 -0.51 0.18 0.13 -0.04 1.21 0.97 1au8A1 ILE 73 HG23 -1.38 -0.01 -0.09 -0.04 0.93 -0.59 1au8A1 ILE 73 HD13 -0.26 0.00 -0.02 -0.04 0.88 0.57 1au8A1 GLN 74 H -0.07 0.04 -0.35 -0.55 8.47 7.54 1au8A1 GLN 74 HA -0.07 0.23 0.72 -0.75 4.36 4.49 1au8A1 GLN 74 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.06 1au8A1 GLN 74 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 1au8A1 GLN 74 HG2 -0.07 -0.03 -0.05 -0.04 2.40 2.21 1au8A1 GLN 74 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.30 1au8A1 GLN 74 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 1au8A1 GLN 74 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.57 1au8A1 ARG 75 H -0.03 0.37 -0.32 -0.55 8.46 7.94 1au8A1 ARG 75 HA 0.00 0.18 0.85 -0.75 4.34 4.63 1au8A1 ARG 75 HB2 0.03 -0.01 -0.03 -0.04 1.90 1.85 1au8A1 ARG 75 HB3 0.03 0.01 -0.12 -0.04 1.80 1.68 1au8A1 ARG 75 HG2 0.01 0.14 -0.06 -0.04 1.67 1.73 1au8A1 ARG 75 HG3 0.01 -0.09 -0.30 -0.04 1.67 1.26 1au8A1 ARG 75 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 1au8A1 ARG 75 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1au8A1 ARG 76 H 0.02 0.16 0.06 -0.55 8.46 8.14 1au8A1 ARG 76 HA 0.06 0.16 0.59 -0.75 4.34 4.39 1au8A1 ARG 76 HB2 0.02 -0.03 0.20 -0.04 1.90 2.05 1au8A1 ARG 76 HB3 0.04 0.05 0.04 -0.04 1.80 1.89 1au8A1 ARG 76 HG2 0.02 0.06 -0.05 -0.04 1.67 1.65 1au8A1 ARG 76 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1au8A1 ARG 76 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1au8A1 ARG 76 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1au8A1 GLU 77 H 0.05 0.33 0.14 -0.55 8.60 8.57 1au8A1 GLU 77 HA 0.04 0.11 0.67 -0.75 4.29 4.35 1au8A1 GLU 77 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 1au8A1 GLU 77 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 1au8A1 GLU 77 HG2 0.09 -0.00 -0.06 -0.04 2.34 2.32 1au8A1 GLU 77 HG3 0.06 0.18 -0.12 -0.04 2.34 2.42 1au8A1 ASN 78 H 0.01 0.14 0.17 -0.55 8.53 8.30 1au8A1 ASN 78 HA -0.01 0.18 0.44 -0.75 4.76 4.61 1au8A1 ASN 78 HB2 -0.02 0.04 0.11 -0.04 2.88 2.97 1au8A1 ASN 78 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 1au8A1 ASN 78 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1au8A1 ASN 78 HD22 -0.05 0.09 -0.31 -0.04 7.74 7.43 1au8A1 THR 79 H -0.03 -0.03 -0.30 -0.55 8.28 7.37 1au8A1 THR 79 HA -0.08 0.10 0.53 -0.75 4.39 4.19 1au8A1 THR 79 HB -0.18 0.05 0.12 -0.04 4.32 4.27 1au8A1 THR 79 HG23 -0.29 -0.04 -0.01 -0.04 1.22 0.84 1au8A1 GLN 80 H -0.04 0.24 -0.41 -0.55 8.47 7.71 1au8A1 GLN 80 HA -0.08 0.30 0.38 -0.75 4.36 4.21 1au8A1 GLN 80 HB2 -0.09 0.19 0.10 -0.04 2.15 2.31 1au8A1 GLN 80 HB3 -0.37 -0.05 -0.09 -0.04 2.02 1.47 1au8A1 GLN 80 HG2 -0.01 0.02 -0.29 -0.04 2.40 2.08 1au8A1 GLN 80 HG3 0.03 -0.13 -0.10 -0.04 2.39 2.15 1au8A1 GLN 80 HE21 0.01 0.29 0.16 -0.04 6.97 7.39 1au8A1 GLN 80 HE22 0.04 -0.24 0.02 -0.04 7.69 7.47 1au8A1 GLN 81 H -0.20 0.56 0.26 -0.55 8.47 8.54 1au8A1 GLN 81 HA -0.18 0.12 0.79 -0.75 4.36 4.33 1au8A1 GLN 81 HB2 -0.06 -0.07 0.09 -0.04 2.15 2.07 1au8A1 GLN 81 HB3 -0.06 -0.00 -0.06 -0.04 2.02 1.87 1au8A1 GLN 81 HG2 -0.06 0.05 -0.05 -0.04 2.40 2.30 1au8A1 GLN 81 HG3 -0.06 0.13 -0.38 -0.04 2.39 2.04 1au8A1 GLN 81 HE21 -0.01 0.35 0.06 -0.04 6.97 7.34 1au8A1 GLN 81 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1au8A1 HIS 82 H -0.13 0.19 0.12 -0.55 8.41 8.05 1au8A1 HIS 82 HA -0.02 0.37 1.02 -0.75 4.63 5.26 1au8A1 HIS 82 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 1au8A1 HIS 82 HB3 -0.03 -0.00 -0.04 -0.04 3.20 3.09 1au8A1 HIS 82 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 1au8A1 HIS 82 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.61 1au8A1 ILE 83 H 0.04 0.76 0.32 -0.55 8.25 8.83 1au8A1 ILE 83 HA 0.00 0.07 0.77 -0.75 4.18 4.27 1au8A1 ILE 83 HB -0.01 -0.00 0.02 -0.04 1.89 1.85 1au8A1 ILE 83 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 1au8A1 ILE 83 HG13 -0.01 -0.14 -0.90 -0.04 1.21 0.12 1au8A1 ILE 83 HG23 -0.03 0.09 -0.01 -0.04 0.93 0.93 1au8A1 ILE 83 HD13 -0.02 0.05 -0.21 -0.04 0.88 0.67 1au8A1 THR 84 H -0.02 0.14 0.17 -0.55 8.28 8.02 1au8A1 THR 84 HA -0.05 0.14 0.86 -0.75 4.39 4.59 1au8A1 THR 84 HB -0.05 0.13 0.06 -0.04 4.32 4.42 1au8A1 THR 84 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 1au8A1 ALA 85 H -0.07 0.58 0.31 -0.55 8.40 8.68 1au8A1 ALA 85 HA -0.07 0.03 0.46 -0.75 4.34 4.01 1au8A1 ALA 85 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.27 1au8A1 ARG 86 H -0.08 0.68 0.41 -0.55 8.46 8.91 1au8A1 ARG 86 HA -0.04 0.03 0.52 -0.75 4.34 4.10 1au8A1 ARG 86 HB2 -0.07 -0.07 -0.13 -0.04 1.90 1.59 1au8A1 ARG 86 HB3 -0.08 0.08 -0.06 -0.04 1.80 1.70 1au8A1 ARG 86 HG2 -0.03 -0.03 -0.08 -0.04 1.67 1.49 1au8A1 ARG 86 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.62 1au8A1 ARG 86 HD2 -0.05 0.02 0.05 -0.04 3.22 3.20 1au8A1 ARG 86 HD3 -0.07 0.07 -0.06 -0.04 3.22 3.12 1au8A1 ARG 87 H -0.05 0.38 0.15 -0.55 8.46 8.39 1au8A1 ARG 87 HA 0.04 0.15 0.67 -0.75 4.34 4.44 1au8A1 ARG 87 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 1au8A1 ARG 87 HB3 0.06 -0.01 -0.10 -0.04 1.80 1.71 1au8A1 ARG 87 HG2 0.03 0.10 0.10 -0.04 1.67 1.86 1au8A1 ARG 87 HG3 0.00 0.00 -0.21 -0.04 1.67 1.43 1au8A1 ARG 87 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 1au8A1 ARG 87 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 1au8A1 ALA 88 H 0.13 0.25 0.04 -0.55 8.40 8.27 1au8A1 ALA 88 HA 0.11 0.20 0.83 -0.75 4.34 4.73 1au8A1 ALA 88 HB3 0.19 0.01 0.00 -0.04 1.41 1.57 1au8A1 ILE 89 H 0.16 0.77 0.17 -0.55 8.25 8.80 1au8A1 ILE 89 HA 0.16 0.11 0.79 -0.75 4.18 4.49 1au8A1 ILE 89 HB 0.16 -0.06 0.24 -0.04 1.89 2.19 1au8A1 ILE 89 HG12 0.10 0.03 -0.06 -0.04 1.49 1.51 1au8A1 ILE 89 HG13 0.12 -0.15 -0.22 -0.04 1.21 0.92 1au8A1 ILE 89 HG23 0.24 0.02 -0.08 -0.04 0.93 1.07 1au8A1 ILE 89 HD13 0.11 0.01 -0.08 -0.04 0.88 0.88 1au8A1 ARG 90 H 0.09 0.21 0.17 -0.55 8.46 8.37 1au8A1 ARG 90 HA 0.04 0.05 0.65 -0.75 4.34 4.34 1au8A1 ARG 90 HB2 -0.10 0.00 0.06 -0.04 1.90 1.82 1au8A1 ARG 90 HB3 -0.13 0.05 0.07 -0.04 1.80 1.74 1au8A1 ARG 90 HG2 -0.17 -0.01 0.03 -0.04 1.67 1.48 1au8A1 ARG 90 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.56 1au8A1 ARG 90 HD2 -0.31 -0.01 -0.02 -0.04 3.22 2.84 1au8A1 ARG 90 HD3 -0.60 0.02 -0.02 -0.04 3.22 2.57 1au8A1 HIS 91 H -0.14 0.38 0.36 -0.55 8.41 8.47 1au8A1 HIS 91 HA -1.01 0.10 0.45 -0.75 4.63 3.42 1au8A1 HIS 91 HB2 -0.79 0.10 0.21 -0.04 3.26 2.75 1au8A1 HIS 91 HB3 -0.32 0.02 0.21 -0.04 3.20 3.06 1au8A1 HIS 91 HD2 -1.78 0.02 0.00 -0.04 6.97 5.17 1au8A1 HIS 91 HE1 -0.08 0.03 -0.02 -0.04 7.75 7.63 1au8A1 PRO 92 HA -0.08 0.12 0.39 -0.51 4.44 4.37 1au8A1 PRO 92 HB2 -0.13 0.01 -0.01 -0.04 2.28 2.10 1au8A1 PRO 92 HB3 -0.06 0.04 0.13 -0.04 2.02 2.09 1au8A1 PRO 92 HG2 -0.35 -0.00 0.08 -0.04 2.03 1.72 1au8A1 PRO 92 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1au8A1 PRO 92 HD2 -1.98 0.02 0.22 -0.04 3.68 1.90 1au8A1 PRO 92 HD3 -0.27 0.24 0.25 -0.04 3.65 3.83 1au8A1 GLN 93 H 0.06 0.03 -0.41 -0.55 8.47 7.61 1au8A1 GLN 93 HA 0.02 0.24 0.76 -0.75 4.36 4.62 1au8A1 GLN 93 HB2 0.24 -0.03 -0.02 -0.04 2.15 2.30 1au8A1 GLN 93 HB3 0.06 -0.02 0.10 -0.04 2.02 2.12 1au8A1 GLN 93 HG2 -0.00 -0.06 -0.11 -0.04 2.40 2.19 1au8A1 GLN 93 HG3 0.10 -0.01 -0.03 -0.04 2.39 2.41 1au8A1 GLN 93 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 1au8A1 GLN 93 HE22 -0.04 -0.06 -0.25 -0.04 7.69 7.30 1au8A1 TYR 94 H 0.14 0.46 -0.34 -0.55 8.29 8.00 1au8A1 TYR 94 HA -0.05 0.17 0.44 -0.75 4.56 4.36 1au8A1 TYR 94 HB2 -0.07 0.02 0.19 -0.04 3.06 3.16 1au8A1 TYR 94 HB3 -0.07 0.07 0.10 -0.04 2.98 3.04 1au8A1 TYR 94 HD2 -0.07 0.11 -0.25 -0.04 7.15 6.89 1au8A1 TYR 94 HE2 0.00 0.00 -0.20 -0.04 6.85 6.61 1au8A1 ASN 95 H -0.30 0.52 0.20 -0.55 8.53 8.41 1au8A1 ASN 95 HA -0.33 0.16 0.84 -0.75 4.76 4.67 1au8A1 ASN 95 HB2 -0.14 0.22 0.04 -0.04 2.88 2.96 1au8A1 ASN 95 HB3 -0.18 -0.21 0.21 -0.04 2.79 2.57 1au8A1 ASN 95 HD21 -0.08 0.02 -0.00 -0.04 7.03 6.93 1au8A1 ASN 95 HD22 -0.08 0.09 -0.01 -0.04 7.74 7.70 1au8A1 GLN 96 H -0.48 0.30 0.07 -0.55 8.47 7.81 1au8A1 GLN 96 HA -0.46 0.10 0.33 -0.75 4.36 3.56 1au8A1 GLN 96 HB2 -0.16 0.07 0.04 -0.04 2.15 2.06 1au8A1 GLN 96 HB3 -0.16 -0.02 0.06 -0.04 2.02 1.87 1au8A1 GLN 96 HG2 -0.06 0.01 -0.20 -0.04 2.40 2.12 1au8A1 GLN 96 HG3 0.04 0.02 0.04 -0.04 2.39 2.45 1au8A1 GLN 96 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1au8A1 GLN 96 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 1au8A1 ARG 97 H -0.20 0.02 -0.21 -0.55 8.46 7.52 1au8A1 ARG 97 HA -0.10 0.17 0.47 -0.75 4.34 4.13 1au8A1 ARG 97 HB2 -0.09 0.01 0.06 -0.04 1.90 1.84 1au8A1 ARG 97 HB3 -0.10 -0.06 0.04 -0.04 1.80 1.64 1au8A1 ARG 97 HG2 -0.06 0.02 -0.18 -0.04 1.67 1.41 1au8A1 ARG 97 HG3 -0.06 0.03 0.03 -0.04 1.67 1.63 1au8A1 ARG 97 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.12 1au8A1 ARG 97 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1au8A1 THR 98 H -0.16 0.01 -0.13 -0.55 8.28 7.45 1au8A1 THR 98 HA -0.12 0.19 0.66 -0.75 4.39 4.37 1au8A1 THR 98 HB -0.05 0.04 0.06 -0.04 4.32 4.33 1au8A1 THR 98 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.06 1au8A1 ILE 99 H -0.22 0.12 -0.31 -0.55 8.25 7.30 1au8A1 ILE 99 HA -0.13 0.06 0.23 -0.75 4.18 3.59 1au8A1 ILE 99 HB -0.54 0.13 0.13 -0.04 1.89 1.57 1au8A1 ILE 99 HG12 -0.24 0.11 -0.14 -0.04 1.49 1.19 1au8A1 ILE 99 HG13 -0.34 -0.03 -0.69 -0.04 1.21 0.11 1au8A1 ILE 99 HG23 -0.08 -0.03 -0.01 -0.04 0.93 0.76 1au8A1 ILE 99 HD13 -0.63 -0.01 -0.10 -0.04 0.88 0.10 1au8A1 GLN 100 H -0.14 0.16 -0.04 -0.55 8.47 7.92 1au8A1 GLN 100 HA 0.04 0.13 0.64 -0.75 4.36 4.42 1au8A1 GLN 100 HB2 -0.04 0.06 -0.07 -0.04 2.15 2.07 1au8A1 GLN 100 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.94 1au8A1 GLN 100 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.35 1au8A1 GLN 100 HG3 0.01 -0.01 -0.06 -0.04 2.39 2.28 1au8A1 GLN 100 HE21 0.01 -0.06 0.04 -0.04 6.97 6.92 1au8A1 GLN 100 HE22 0.01 0.07 -0.00 -0.04 7.69 7.73 1au8A1 ASN 101 H 0.06 0.18 0.10 -0.55 8.53 8.32 1au8A1 ASN 101 HA -0.09 0.07 0.26 -0.75 4.76 4.24 1au8A1 ASN 101 HB2 0.01 0.17 -0.20 -0.04 2.88 2.82 1au8A1 ASN 101 HB3 -0.39 -0.06 0.06 -0.04 2.79 2.36 1au8A1 ASN 101 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.89 1au8A1 ASN 101 HD22 0.01 0.50 -0.19 -0.04 7.74 8.02 1au8A1 ASP 102 H 0.03 0.14 -0.25 -0.55 8.40 7.77 1au8A1 ASP 102 HA 0.08 0.07 0.43 -0.75 4.63 4.46 1au8A1 ASP 102 HB2 0.19 0.19 -0.13 -0.04 2.71 2.92 1au8A1 ASP 102 HB3 0.10 0.01 0.17 -0.04 2.70 2.95 1au8A1 ILE 103 H -0.23 0.57 0.26 -0.55 8.25 8.31 1au8A1 ILE 103 HA -0.11 0.29 0.80 -0.75 4.18 4.41 1au8A1 ILE 103 HB -0.46 0.00 -0.30 -0.04 1.89 1.10 1au8A1 ILE 103 HG12 0.16 0.01 -0.21 -0.04 1.49 1.41 1au8A1 ILE 103 HG13 -0.02 0.10 0.06 -0.04 1.21 1.31 1au8A1 ILE 103 HG23 -0.86 0.01 -0.13 -0.04 0.93 -0.10 1au8A1 ILE 103 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 1au8A1 MET 104 H 0.01 0.62 0.23 -0.55 8.47 8.79 1au8A1 MET 104 HA 0.26 0.25 0.76 -0.75 4.52 5.03 1au8A1 MET 104 HB2 -0.03 -0.10 -0.37 -0.04 2.15 1.61 1au8A1 MET 104 HB3 0.00 -0.01 -0.57 -0.04 2.03 1.41 1au8A1 MET 104 HG2 0.11 0.03 -0.62 -0.04 2.63 2.12 1au8A1 MET 104 HG3 0.16 0.05 -0.80 -0.04 2.56 1.93 1au8A1 MET 104 HE3 0.00 0.04 -0.39 -0.04 2.10 1.71 1au8A1 LEU 105 H 0.29 0.70 0.25 -0.55 8.37 9.06 1au8A1 LEU 105 HA 0.07 0.25 0.95 -0.75 4.35 4.87 1au8A1 LEU 105 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 1au8A1 LEU 105 HB3 0.11 0.02 -0.12 -0.04 1.64 1.61 1au8A1 LEU 105 HG -0.02 -0.08 -0.17 -0.04 1.64 1.33 1au8A1 LEU 105 HD13 -0.67 0.00 -0.06 -0.04 0.93 0.16 1au8A1 LEU 105 HD23 -0.10 0.02 -0.13 -0.04 0.89 0.64 1au8A1 LEU 106 H 0.10 0.72 0.32 -0.55 8.37 8.96 1au8A1 LEU 106 HA 0.05 0.30 1.08 -0.75 4.35 5.02 1au8A1 LEU 106 HB2 -0.00 -0.07 0.16 -0.04 1.64 1.68 1au8A1 LEU 106 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.46 1au8A1 LEU 106 HG 0.01 0.01 -0.32 -0.04 1.64 1.30 1au8A1 LEU 106 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.61 1au8A1 LEU 106 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1au8A1 GLN 107 H -0.04 0.51 0.23 -0.55 8.47 8.63 1au8A1 GLN 107 HA -0.88 0.27 0.89 -0.75 4.36 3.88 1au8A1 GLN 107 HB2 -0.25 0.01 0.05 -0.04 2.15 1.92 1au8A1 GLN 107 HB3 -0.16 -0.14 0.18 -0.04 2.02 1.86 1au8A1 GLN 107 HG2 -0.37 0.19 -0.16 -0.04 2.40 2.02 1au8A1 GLN 107 HG3 -0.94 0.02 0.03 -0.04 2.39 1.46 1au8A1 GLN 107 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1au8A1 GLN 107 HE22 -0.12 0.00 -0.02 -0.04 7.69 7.51 1au8A1 LEU 108 H -0.34 0.65 0.24 -0.55 8.37 8.38 1au8A1 LEU 108 HA -0.11 0.01 0.46 -0.75 4.35 3.95 1au8A1 LEU 108 HB2 -0.13 -0.00 0.02 -0.04 1.64 1.48 1au8A1 LEU 108 HB3 -0.08 0.04 0.03 -0.04 1.64 1.59 1au8A1 LEU 108 HG -0.12 0.06 -0.22 -0.04 1.64 1.32 1au8A1 LEU 108 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 1au8A1 LEU 108 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.54 1au8A1 SER 109 H -0.07 0.55 0.29 -0.55 8.46 8.69 1au8A1 SER 109 HA -0.07 0.04 0.43 -0.75 4.49 4.14 1au8A1 SER 109 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.90 1au8A1 SER 109 HB3 -0.05 0.01 0.07 -0.04 3.93 3.93 1au8A1 ARG 110 H -0.06 0.17 -0.24 -0.55 8.46 7.77 1au8A1 ARG 110 HA -0.05 0.08 0.53 -0.75 4.34 4.15 1au8A1 ARG 110 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.91 1au8A1 ARG 110 HB3 -0.03 0.01 -0.23 -0.04 1.80 1.51 1au8A1 ARG 110 HG2 -0.03 -0.12 -0.07 -0.04 1.67 1.41 1au8A1 ARG 110 HG3 -0.02 0.23 -0.39 -0.04 1.67 1.44 1au8A1 ARG 110 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 1au8A1 ARG 110 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1au8A1 ARG 111 H -0.03 0.08 0.08 -0.55 8.46 8.03 1au8A1 ARG 111 HA -0.04 0.19 0.40 -0.75 4.34 4.14 1au8A1 ARG 111 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 1au8A1 ARG 111 HB3 -0.01 0.06 0.02 -0.04 1.80 1.83 1au8A1 ARG 111 HG2 -0.02 -0.05 -0.14 -0.04 1.67 1.42 1au8A1 ARG 111 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 1au8A1 ARG 111 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1au8A1 ARG 111 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1au8A1 VAL 112 H -0.01 0.53 0.32 -0.55 8.24 8.54 1au8A1 VAL 112 HA -0.01 0.08 0.49 -0.75 4.13 3.94 1au8A1 VAL 112 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 1au8A1 VAL 112 HG13 0.01 0.07 0.02 -0.04 0.97 1.03 1au8A1 VAL 112 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 1au8A1 ARG 113 H -0.01 0.18 0.07 -0.55 8.46 8.15 1au8A1 ARG 113 HA -0.00 0.07 0.77 -0.75 4.34 4.43 1au8A1 ARG 113 HB2 -0.01 0.01 0.05 -0.04 1.90 1.92 1au8A1 ARG 113 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 1au8A1 ARG 113 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 1au8A1 ARG 113 HG3 -0.01 -0.01 0.21 -0.04 1.67 1.82 1au8A1 ARG 113 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1au8A1 ARG 113 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1au8A1 ARG 114 H 0.01 0.17 0.08 -0.55 8.46 8.17 1au8A1 ARG 114 HA 0.02 0.25 0.43 -0.75 4.34 4.29 1au8A1 ARG 114 HB2 0.02 -0.01 0.13 -0.04 1.90 1.99 1au8A1 ARG 114 HB3 0.02 -0.06 0.12 -0.04 1.80 1.84 1au8A1 ARG 114 HG2 0.03 0.05 -0.12 -0.04 1.67 1.59 1au8A1 ARG 114 HG3 0.04 0.03 0.12 -0.04 1.67 1.82 1au8A1 ARG 114 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1au8A1 ARG 114 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1au8A1 ASN 115 H 0.02 0.66 0.36 -0.55 8.53 9.03 1au8A1 ASN 115 HA 0.01 0.08 0.46 -0.75 4.76 4.56 1au8A1 ASN 115 HB2 -0.01 -0.16 0.18 -0.04 2.88 2.86 1au8A1 ASN 115 HB3 -0.00 0.18 -0.03 -0.04 2.79 2.90 1au8A1 ASN 115 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.00 1au8A1 ASN 115 HD22 -0.01 0.03 -0.12 -0.04 7.74 7.59 1au8A1 ARG 116 H 0.00 0.15 0.13 -0.55 8.46 8.19 1au8A1 ARG 116 HA 0.02 0.08 0.31 -0.75 4.34 4.00 1au8A1 ARG 116 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 1au8A1 ARG 116 HB3 0.00 -0.02 0.14 -0.04 1.80 1.89 1au8A1 ARG 116 HG2 -0.02 0.08 -0.07 -0.04 1.67 1.61 1au8A1 ARG 116 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 1au8A1 ARG 116 HD2 -0.02 -0.15 0.12 -0.04 3.22 3.13 1au8A1 ARG 116 HD3 -0.03 0.04 0.03 -0.04 3.22 3.22 1au8A1 ASN 117 H -0.01 -0.00 -0.30 -0.55 8.53 7.67 1au8A1 ASN 117 HA 0.04 0.22 0.61 -0.75 4.76 4.87 1au8A1 ASN 117 HB2 -0.06 0.06 0.04 -0.04 2.88 2.88 1au8A1 ASN 117 HB3 -0.05 0.02 0.12 -0.04 2.79 2.83 1au8A1 ASN 117 HD21 -0.14 -0.03 -0.02 -0.04 7.03 6.80 1au8A1 ASN 117 HD22 -0.11 0.06 0.02 -0.04 7.74 7.66 1au8A1 VAL 118 H 0.02 0.26 -0.23 -0.55 8.24 7.74 1au8A1 VAL 118 HA 0.06 0.40 0.98 -0.75 4.13 4.81 1au8A1 VAL 118 HB 0.02 -0.03 0.12 -0.04 2.12 2.18 1au8A1 VAL 118 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 1au8A1 VAL 118 HG23 0.02 -0.04 -0.22 -0.04 0.95 0.67 1au8A1 ASN 119 H 0.10 0.47 -0.03 -0.55 8.53 8.52 1au8A1 ASN 119 HA 0.08 0.03 0.49 -0.75 4.76 4.60 1au8A1 ASN 119 HB2 0.08 0.01 -0.01 -0.04 2.88 2.92 1au8A1 ASN 119 HB3 0.06 0.06 -0.09 -0.04 2.79 2.77 1au8A1 ASN 119 HD21 0.06 0.07 -0.13 -0.04 7.03 7.00 1au8A1 ASN 119 HD22 0.05 0.29 -0.34 -0.04 7.74 7.70 1au8A1 PRO 120 HA 0.17 0.17 0.29 -0.51 4.44 4.56 1au8A1 PRO 120 HB2 0.07 0.02 -0.19 -0.04 2.28 2.14 1au8A1 PRO 120 HB3 0.09 0.01 -0.41 -0.04 2.02 1.66 1au8A1 PRO 120 HG2 0.06 -0.02 -0.12 -0.04 2.03 1.91 1au8A1 PRO 120 HG3 0.08 -0.01 -0.30 -0.04 2.03 1.75 1au8A1 PRO 120 HD2 0.07 0.11 0.06 -0.04 3.68 3.89 1au8A1 PRO 120 HD3 0.07 0.10 0.11 -0.04 3.65 3.89 1au8A1 VAL 121 H 0.14 0.58 0.33 -0.55 8.24 8.73 1au8A1 VAL 121 HA -0.05 0.14 0.85 -0.75 4.13 4.31 1au8A1 VAL 121 HB -0.75 -0.05 0.07 -0.04 2.12 1.35 1au8A1 VAL 121 HG13 0.04 0.05 -0.04 -0.04 0.97 0.98 1au8A1 VAL 121 HG23 -0.54 0.02 0.04 -0.04 0.95 0.43 1au8A1 ALA 122 H -0.07 0.15 0.19 -0.55 8.40 8.12 1au8A1 ALA 122 HA -0.01 0.07 0.62 -0.75 4.34 4.28 1au8A1 ALA 122 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 1au8A1 LEU 123 H -0.01 0.13 0.20 -0.55 8.37 8.15 1au8A1 LEU 123 HA -0.03 0.15 0.79 -0.75 4.35 4.51 1au8A1 LEU 123 HB2 0.01 -0.05 0.11 -0.04 1.64 1.67 1au8A1 LEU 123 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 1au8A1 LEU 123 HG 0.07 0.07 -0.04 -0.04 1.64 1.69 1au8A1 LEU 123 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 1au8A1 LEU 123 HD23 0.16 -0.00 0.00 -0.04 0.89 1.01 1au8A1 PRO 124 HA -0.10 0.09 0.53 -0.51 4.44 4.44 1au8A1 PRO 124 HB2 -0.12 0.10 0.10 -0.04 2.28 2.33 1au8A1 PRO 124 HB3 -0.67 0.01 -0.01 -0.04 2.02 1.30 1au8A1 PRO 124 HG2 -0.05 -0.03 -0.07 -0.04 2.03 1.83 1au8A1 PRO 124 HG3 -0.23 -0.01 0.03 -0.04 2.03 1.77 1au8A1 PRO 124 HD2 -0.03 0.05 0.14 -0.04 3.68 3.80 1au8A1 PRO 124 HD3 -0.21 0.28 -0.07 -0.04 3.65 3.61 1au8A1 ARG 125 H -0.01 0.08 0.14 -0.55 8.46 8.11 1au8A1 ARG 125 HA 0.00 0.12 0.75 -0.75 4.34 4.47 1au8A1 ARG 125 HB2 0.02 -0.00 0.02 -0.04 1.90 1.90 1au8A1 ARG 125 HB3 0.01 0.01 0.09 -0.04 1.80 1.86 1au8A1 ARG 125 HG2 0.01 -0.02 0.08 -0.04 1.67 1.69 1au8A1 ARG 125 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 1au8A1 ARG 125 HD2 0.00 -0.02 0.05 -0.04 3.22 3.22 1au8A1 ARG 125 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.19 1au8A1 ALA 126 H 0.01 0.09 0.14 -0.55 8.40 8.10 1au8A1 ALA 126 HA 0.02 0.13 0.38 -0.75 4.34 4.12 1au8A1 ALA 126 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1au8A1 GLN 127 H 0.01 0.39 0.19 -0.55 8.47 8.52 1au8A1 GLN 127 HA 0.00 0.03 0.25 -0.75 4.36 3.88 1au8A1 GLN 127 HB2 0.00 -0.05 -0.13 -0.04 2.15 1.92 1au8A1 GLN 127 HB3 0.01 0.22 0.12 -0.04 2.02 2.32 1au8A1 GLN 127 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.38 1au8A1 GLN 127 HG3 0.00 -0.03 0.20 -0.04 2.39 2.52 1au8A1 GLN 127 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1au8A1 GLN 127 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1au8A1 GLU 128 H 0.04 0.23 -0.34 -0.55 8.60 7.99 1au8A1 GLU 128 HA 0.05 0.02 0.51 -0.75 4.29 4.11 1au8A1 GLU 128 HB2 0.06 -0.04 0.00 -0.04 2.09 2.07 1au8A1 GLU 128 HB3 0.08 0.06 0.16 -0.04 1.99 2.25 1au8A1 GLU 128 HG2 0.39 -0.07 -0.03 -0.04 2.34 2.59 1au8A1 GLU 128 HG3 0.15 0.25 -0.25 -0.04 2.34 2.45 1au8A1 GLY 129 H 0.03 0.10 0.17 -0.55 8.43 8.18 1au8A1 GLY 129 HA2 0.03 0.13 0.53 -0.51 4.01 4.19 1au8A1 GLY 129 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1au8A1 LEU 130 H -0.02 0.25 0.14 -0.55 8.37 8.19 1au8A1 LEU 130 HA -0.12 0.11 0.79 -0.75 4.35 4.38 1au8A1 LEU 130 HB2 -0.14 0.03 -0.30 -0.04 1.64 1.19 1au8A1 LEU 130 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 1au8A1 LEU 130 HG -0.16 0.02 -0.10 -0.04 1.64 1.36 1au8A1 LEU 130 HD13 -0.51 0.00 -0.01 -0.04 0.93 0.37 1au8A1 LEU 130 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 1au8A1 ARG 131 H -0.06 0.14 0.11 -0.55 8.46 8.08 1au8A1 ARG 131 HA -0.02 0.11 0.52 -0.75 4.34 4.19 1au8A1 ARG 131 HB2 -0.03 -0.03 0.06 -0.04 1.90 1.85 1au8A1 ARG 131 HB3 -0.02 0.08 0.06 -0.04 1.80 1.89 1au8A1 ARG 131 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 1au8A1 ARG 131 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.55 1au8A1 ARG 131 HD2 -0.05 -0.13 0.13 -0.04 3.22 3.12 1au8A1 ARG 131 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1au8A1 PRO 132 HA -0.03 0.06 0.24 -0.51 4.44 4.20 1au8A1 PRO 132 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 1au8A1 PRO 132 HB3 -0.01 -0.06 -0.23 -0.04 2.02 1.68 1au8A1 PRO 132 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1au8A1 PRO 132 HG3 -0.00 0.10 0.05 -0.04 2.03 2.13 1au8A1 PRO 132 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1au8A1 PRO 132 HD3 -0.01 0.17 0.30 -0.04 3.65 4.07 1au8A1 GLY 133 H -0.03 0.69 0.24 -0.55 8.43 8.78 1au8A1 GLY 133 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.78 1au8A1 GLY 133 HA3 -0.02 0.14 0.66 -0.51 4.01 4.28 1au8A1 THR 134 H -0.05 0.31 -0.17 -0.55 8.28 7.83 1au8A1 THR 134 HA -0.04 0.04 0.46 -0.75 4.39 4.10 1au8A1 THR 134 HB -0.08 -0.06 0.08 -0.04 4.32 4.22 1au8A1 THR 134 HG23 -0.08 0.01 -0.12 -0.04 1.22 1.00 1au8A1 LEU 135 H -0.04 0.12 0.22 -0.55 8.37 8.13 1au8A1 LEU 135 HA -0.04 0.19 0.76 -0.75 4.35 4.50 1au8A1 LEU 135 HB2 -0.03 -0.05 0.20 -0.04 1.64 1.72 1au8A1 LEU 135 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.56 1au8A1 LEU 135 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1au8A1 LEU 135 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 1au8A1 LEU 135 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 1au8A1 CYS 136 H -0.06 0.60 0.39 -0.55 8.50 8.88 1au8A1 CYS 136 HA -0.04 0.15 0.97 -0.75 4.58 4.90 1au8A1 CYS 136 HB2 -0.13 -0.03 -0.09 -0.04 2.97 2.68 1au8A1 CYS 136 HB3 -0.09 0.00 -0.27 -0.04 2.97 2.58 1au8A1 THR 137 H -0.02 0.83 0.38 -0.55 8.28 8.92 1au8A1 THR 137 HA -0.01 0.32 1.23 -0.75 4.39 5.18 1au8A1 THR 137 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1au8A1 THR 137 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1au8A1 VAL 138 H 0.02 0.60 0.37 -0.55 8.24 8.68 1au8A1 VAL 138 HA 0.07 0.41 0.94 -0.75 4.13 4.80 1au8A1 VAL 138 HB 0.17 -0.09 -0.08 -0.04 2.12 2.08 1au8A1 VAL 138 HG13 0.11 0.00 -0.14 -0.04 0.97 0.91 1au8A1 VAL 138 HG23 0.21 0.04 -0.12 -0.04 0.95 1.05 1au8A1 ALA 139 H 0.05 0.38 0.27 -0.55 8.40 8.56 1au8A1 ALA 139 HA -0.05 0.22 1.03 -0.75 4.34 4.78 1au8A1 ALA 139 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.27 1au8A1 GLY 140 H -0.21 0.60 0.39 -0.55 8.43 8.66 1au8A1 GLY 140 HA2 -0.08 0.07 0.46 -0.51 4.01 3.94 1au8A1 GLY 140 HA3 0.07 0.03 0.49 -0.51 4.01 4.09 1au8A1 TRP 141 H 0.53 0.21 0.09 -0.55 7.97 8.24 1au8A1 TRP 141 HA 0.01 0.25 0.81 -0.75 4.62 4.94 1au8A1 TRP 141 HB2 0.18 0.01 0.04 -0.04 3.23 3.42 1au8A1 TRP 141 HB3 0.00 0.06 0.12 -0.04 3.23 3.37 1au8A1 TRP 141 HD1 -0.17 0.05 -0.50 -0.04 7.22 6.56 1au8A1 TRP 141 HE1 -0.24 0.35 -0.05 -0.04 10.20 10.22 1au8A1 TRP 141 HE3 0.17 0.02 0.03 -0.04 7.59 7.77 1au8A1 TRP 141 HZ2 -0.07 0.04 -0.33 -0.04 7.44 7.03 1au8A1 TRP 141 HZ3 0.12 0.11 -0.19 -0.04 7.13 7.14 1au8A1 TRP 141 HH2 0.03 0.05 -0.24 -0.04 7.19 7.00 1au8A1 GLY 142 H 0.17 -0.06 -0.42 -0.55 8.43 7.58 1au8A1 GLY 142 HA2 0.16 0.06 0.43 -0.51 4.01 4.15 1au8A1 GLY 142 HA3 0.14 -0.09 -0.01 -0.51 4.01 3.54 1au8A1 ARG 143 H 0.13 0.42 0.16 -0.55 8.46 8.63 1au8A1 ARG 143 HA 0.14 -0.07 0.49 -0.75 4.34 4.14 1au8A1 ARG 143 HB2 0.40 -0.15 0.08 -0.04 1.90 2.18 1au8A1 ARG 143 HB3 0.25 0.22 0.20 -0.04 1.80 2.43 1au8A1 ARG 143 HG2 0.10 -0.07 -0.00 -0.04 1.67 1.66 1au8A1 ARG 143 HG3 0.07 0.07 0.12 -0.04 1.67 1.88 1au8A1 ARG 143 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.14 1au8A1 ARG 143 HD3 0.02 -0.08 0.03 -0.04 3.22 3.15 1au8A1 VAL 144 H 0.11 0.31 0.22 -0.55 8.24 8.33 1au8A1 VAL 144 HA 0.05 0.53 0.59 -0.75 4.13 4.55 1au8A1 VAL 144 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 1au8A1 VAL 144 HG13 0.04 0.04 -0.16 -0.04 0.97 0.85 1au8A1 VAL 144 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 1au8A1 SER 145 H 0.13 0.41 0.13 -0.55 8.46 8.58 1au8A1 SER 145 HA -0.18 0.15 0.39 -0.75 4.49 4.10 1au8A1 SER 145 HB2 -0.02 -0.07 0.20 -0.04 3.95 4.02 1au8A1 SER 145 HB3 -0.03 0.23 -0.11 -0.04 3.93 3.98 1au8A1 MET 146 H 0.02 0.17 0.15 -0.55 8.47 8.27 1au8A1 MET 146 HA 0.27 0.14 0.47 -0.75 4.52 4.65 1au8A1 MET 146 HB2 0.06 -0.02 0.16 -0.04 2.15 2.31 1au8A1 MET 146 HB3 0.07 0.02 -0.01 -0.04 2.03 2.07 1au8A1 MET 146 HG2 0.10 -0.01 0.03 -0.04 2.63 2.71 1au8A1 MET 146 HG3 0.14 0.01 0.08 -0.04 2.56 2.75 1au8A1 MET 146 HE3 0.09 0.03 0.03 -0.04 2.10 2.21 1au8A1 ARG 147 H 0.06 -0.06 -0.19 -0.55 8.46 7.72 1au8A1 ARG 147 HA 0.05 0.18 0.58 -0.75 4.34 4.40 1au8A1 ARG 147 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 1au8A1 ARG 147 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 1au8A1 ARG 147 HG2 0.02 -0.00 -0.13 -0.04 1.67 1.52 1au8A1 ARG 147 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1au8A1 ARG 147 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1au8A1 ARG 147 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1au8A1 ARG 148 H 0.06 0.04 -0.09 -0.55 8.46 7.92 1au8A1 ARG 148 HA 0.05 0.22 0.85 -0.75 4.34 4.70 1au8A1 ARG 148 HB2 0.04 0.09 0.13 -0.04 1.90 2.11 1au8A1 ARG 148 HB3 0.03 0.03 -0.14 -0.04 1.80 1.67 1au8A1 ARG 148 HG2 0.03 -0.16 -0.04 -0.04 1.67 1.46 1au8A1 ARG 148 HG3 0.04 0.04 -0.07 -0.04 1.67 1.63 1au8A1 ARG 148 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1au8A1 ARG 148 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 1au8A1 GLY 151 H 0.05 0.11 0.08 -0.55 8.43 8.12 1au8A1 GLY 151 HA2 0.10 0.09 0.82 -0.51 4.01 4.51 1au8A1 GLY 151 HA3 0.08 0.06 0.34 -0.51 4.01 3.98 1au8A1 THR 152 H 0.09 0.39 0.09 -0.55 8.28 8.31 1au8A1 THR 152 HA 0.05 0.05 0.77 -0.75 4.39 4.50 1au8A1 THR 152 HB 0.04 0.05 -0.20 -0.04 4.32 4.16 1au8A1 THR 152 HG23 0.10 0.06 -0.14 -0.04 1.22 1.20 1au8A1 ASP 153 H 0.04 0.11 0.17 -0.55 8.40 8.16 1au8A1 ASP 153 HA 0.03 0.18 0.66 -0.75 4.63 4.75 1au8A1 ASP 153 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1au8A1 ASP 153 HB3 0.00 -0.14 0.06 -0.04 2.70 2.59 1au8A1 THR 154 H 0.02 0.02 0.03 -0.55 8.28 7.80 1au8A1 THR 154 HA -0.01 0.39 1.10 -0.75 4.39 5.11 1au8A1 THR 154 HB -0.58 0.06 0.01 -0.04 4.32 3.77 1au8A1 THR 154 HG23 -0.00 -0.05 -0.14 -0.04 1.22 0.98 1au8A1 LEU 155 H -0.66 0.21 0.19 -0.55 8.37 7.57 1au8A1 LEU 155 HA -1.23 0.14 0.40 -0.75 4.35 2.91 1au8A1 LEU 155 HB2 -0.89 0.06 0.10 -0.04 1.64 0.88 1au8A1 LEU 155 HB3 -0.37 -0.08 0.15 -0.04 1.64 1.29 1au8A1 LEU 155 HG -0.43 0.02 -0.17 -0.04 1.64 1.02 1au8A1 LEU 155 HD13 -1.36 0.02 -0.04 -0.04 0.93 -0.50 1au8A1 LEU 155 HD23 -0.27 -0.00 -0.01 -0.04 0.89 0.57 1au8A1 ARG 156 H -0.40 0.50 0.37 -0.55 8.46 8.38 1au8A1 ARG 156 HA -0.12 0.06 1.03 -0.75 4.34 4.56 1au8A1 ARG 156 HB2 -0.08 0.05 -0.11 -0.04 1.90 1.71 1au8A1 ARG 156 HB3 -0.06 -0.01 -0.09 -0.04 1.80 1.60 1au8A1 ARG 156 HG2 -0.09 -0.06 -0.39 -0.04 1.67 1.08 1au8A1 ARG 156 HG3 -0.12 0.18 -0.09 -0.04 1.67 1.60 1au8A1 ARG 156 HD2 -0.01 0.06 -0.15 -0.04 3.22 3.08 1au8A1 ARG 156 HD3 -0.02 0.04 -0.20 -0.04 3.22 2.99 1au8A1 GLU 157 H -0.06 0.57 0.36 -0.55 8.60 8.93 1au8A1 GLU 157 HA -0.04 0.25 1.05 -0.75 4.29 4.78 1au8A1 GLU 157 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 1au8A1 GLU 157 HB3 -0.07 0.00 -0.22 -0.04 1.99 1.66 1au8A1 GLU 157 HG2 -0.05 0.02 -0.17 -0.04 2.34 2.10 1au8A1 GLU 157 HG3 -0.03 -0.03 -0.21 -0.04 2.34 2.04 1au8A1 VAL 158 H 0.00 0.57 0.37 -0.55 8.24 8.62 1au8A1 VAL 158 HA -0.01 0.07 0.63 -0.75 4.13 4.07 1au8A1 VAL 158 HB 0.00 0.03 -0.36 -0.04 2.12 1.76 1au8A1 VAL 158 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.68 1au8A1 VAL 158 HG23 0.00 0.08 -0.04 -0.04 0.95 0.95 1au8A1 GLN 159 H -0.01 0.19 0.16 -0.55 8.47 8.27 1au8A1 GLN 159 HA -0.01 0.32 1.07 -0.75 4.36 4.98 1au8A1 GLN 159 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 1au8A1 GLN 159 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.97 1au8A1 GLN 159 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.29 1au8A1 GLN 159 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 1au8A1 GLN 159 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1au8A1 GLN 159 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1au8A1 LEU 160 H -0.04 0.62 0.32 -0.55 8.37 8.73 1au8A1 LEU 160 HA -0.02 0.19 0.93 -0.75 4.35 4.70 1au8A1 LEU 160 HB2 -0.08 -0.02 -0.12 -0.04 1.64 1.38 1au8A1 LEU 160 HB3 -0.03 -0.08 -0.07 -0.04 1.64 1.41 1au8A1 LEU 160 HG 0.03 0.02 -0.45 -0.04 1.64 1.19 1au8A1 LEU 160 HD13 0.12 -0.02 -0.23 -0.04 0.93 0.76 1au8A1 LEU 160 HD23 0.03 0.06 -0.33 -0.04 0.89 0.61 1au8A1 ARG 161 H -0.03 0.07 0.20 -0.55 8.46 8.14 1au8A1 ARG 161 HA -0.05 0.38 0.91 -0.75 4.34 4.84 1au8A1 ARG 161 HB2 -0.02 0.01 -0.00 -0.04 1.90 1.84 1au8A1 ARG 161 HB3 -0.03 -0.09 0.01 -0.04 1.80 1.65 1au8A1 ARG 161 HG2 -0.03 -0.01 -0.16 -0.04 1.67 1.43 1au8A1 ARG 161 HG3 -0.03 0.13 -0.26 -0.04 1.67 1.47 1au8A1 ARG 161 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.05 1au8A1 ARG 161 HD3 -0.02 0.06 0.01 -0.04 3.22 3.24 1au8A1 VAL 162 H -0.06 0.59 0.18 -0.55 8.24 8.40 1au8A1 VAL 162 HA -0.08 0.06 0.51 -0.75 4.13 3.87 1au8A1 VAL 162 HB -0.06 -0.16 0.20 -0.04 2.12 2.06 1au8A1 VAL 162 HG13 -0.05 0.04 -0.15 -0.04 0.97 0.77 1au8A1 VAL 162 HG23 -0.11 0.06 -0.03 -0.04 0.95 0.82 1au8A1 GLN 163 H -0.03 0.64 0.31 -0.55 8.47 8.84 1au8A1 GLN 163 HA -0.02 0.11 0.81 -0.75 4.36 4.50 1au8A1 GLN 163 HB2 -0.02 -0.01 -0.11 -0.04 2.15 1.97 1au8A1 GLN 163 HB3 -0.02 -0.06 0.10 -0.04 2.02 2.00 1au8A1 GLN 163 HG2 -0.02 -0.07 -0.24 -0.04 2.40 2.04 1au8A1 GLN 163 HG3 -0.01 0.14 -0.17 -0.04 2.39 2.32 1au8A1 GLN 163 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.84 1au8A1 GLN 163 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 1au8A1 ARG 164 H -0.01 0.13 0.15 -0.55 8.46 8.17 1au8A1 ARG 164 HA 0.01 0.15 0.70 -0.75 4.34 4.44 1au8A1 ARG 164 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.96 1au8A1 ARG 164 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 1au8A1 ARG 164 HG2 -0.00 0.06 0.09 -0.04 1.67 1.79 1au8A1 ARG 164 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.71 1au8A1 ARG 164 HD2 -0.01 0.06 0.03 -0.04 3.22 3.26 1au8A1 ARG 164 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1au8A1 ASP 165 H 0.06 0.23 0.21 -0.55 8.40 8.35 1au8A1 ASP 165 HA 0.13 0.06 0.43 -0.75 4.63 4.50 1au8A1 ASP 165 HB2 0.11 -0.03 0.16 -0.04 2.71 2.91 1au8A1 ASP 165 HB3 0.30 0.03 0.04 -0.04 2.70 3.03 1au8A1 ARG 166 H 0.04 0.07 -0.18 -0.55 8.46 7.85 1au8A1 ARG 166 HA 0.04 0.09 0.22 -0.75 4.34 3.94 1au8A1 ARG 166 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 1au8A1 ARG 166 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 1au8A1 ARG 166 HG2 0.00 0.05 -0.15 -0.04 1.67 1.53 1au8A1 ARG 166 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1au8A1 ARG 166 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1au8A1 ARG 166 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1au8A1 GLN 167 H -0.02 0.35 -0.72 -0.55 8.47 7.53 1au8A1 GLN 167 HA -0.04 0.07 0.23 -0.75 4.36 3.87 1au8A1 GLN 167 HB2 -0.05 0.13 0.15 -0.04 2.15 2.34 1au8A1 GLN 167 HB3 -0.05 0.04 0.06 -0.04 2.02 2.03 1au8A1 GLN 167 HG2 -0.02 0.03 0.00 -0.04 2.40 2.36 1au8A1 GLN 167 HG3 -0.02 -0.13 0.07 -0.04 2.39 2.27 1au8A1 GLN 167 HE21 -0.02 0.06 0.06 -0.04 6.97 7.04 1au8A1 GLN 167 HE22 -0.01 -0.11 0.11 -0.04 7.69 7.64 1au8A1 CYS 168 H -0.19 0.24 0.06 -0.55 8.50 8.05 1au8A1 CYS 168 HA -0.13 0.07 0.29 -0.75 4.58 4.05 1au8A1 CYS 168 HB2 -1.04 0.01 0.09 -0.04 2.97 1.99 1au8A1 CYS 168 HB3 -0.72 -0.02 -0.05 -0.04 2.97 2.13 1au8A1 LEU 169 H -0.10 0.57 -0.26 -0.55 8.37 8.03 1au8A1 LEU 169 HA 0.21 0.06 0.33 -0.75 4.35 4.19 1au8A1 LEU 169 HB2 0.08 0.07 -0.14 -0.04 1.64 1.61 1au8A1 LEU 169 HB3 0.06 0.07 -0.10 -0.04 1.64 1.62 1au8A1 LEU 169 HG 0.11 0.02 -0.02 -0.04 1.64 1.71 1au8A1 LEU 169 HD13 0.37 -0.00 -0.05 -0.04 0.93 1.20 1au8A1 LEU 169 HD23 0.12 -0.05 -0.18 -0.04 0.89 0.74 1au8A1 ARG 170 H -0.04 0.39 -0.45 -0.55 8.46 7.80 1au8A1 ARG 170 HA -0.00 0.16 0.82 -0.75 4.34 4.56 1au8A1 ARG 170 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.91 1au8A1 ARG 170 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 1au8A1 ARG 170 HG2 -0.04 0.22 0.17 -0.04 1.67 1.98 1au8A1 ARG 170 HG3 -0.07 0.04 -0.11 -0.04 1.67 1.48 1au8A1 ARG 170 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.10 1au8A1 ARG 170 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.08 1au8A1 ILE 171 H -0.12 0.36 -0.14 -0.55 8.25 7.81 1au8A1 ILE 171 HA -0.21 0.16 0.93 -0.75 4.18 4.31 1au8A1 ILE 171 HB -0.70 -0.02 0.08 -0.04 1.89 1.21 1au8A1 ILE 171 HG12 -0.18 -0.03 -0.06 -0.04 1.49 1.18 1au8A1 ILE 171 HG13 -0.16 0.11 -0.02 -0.04 1.21 1.09 1au8A1 ILE 171 HG23 -0.59 -0.01 0.01 -0.04 0.93 0.30 1au8A1 ILE 171 HD13 -0.14 -0.05 -0.11 -0.04 0.88 0.53 1au8A1 PHE 172 H -0.01 0.70 0.19 -0.55 8.34 8.66 1au8A1 PHE 172 HA 0.09 0.12 0.90 -0.75 4.62 4.98 1au8A1 PHE 172 HB2 0.13 -0.00 0.07 -0.04 3.15 3.30 1au8A1 PHE 172 HB3 0.26 -0.06 -0.04 -0.04 3.06 3.17 1au8A1 PHE 172 HD2 0.03 -0.03 -0.03 -0.04 7.28 7.22 1au8A1 PHE 172 HE2 0.01 0.03 -0.14 -0.04 7.38 7.24 1au8A1 PHE 172 HZ -0.01 0.06 0.06 -0.04 7.32 7.39 1au8A1 GLY 173 H 0.18 0.17 0.08 -0.55 8.43 8.31 1au8A1 GLY 173 HA2 0.10 0.14 0.30 -0.51 4.01 4.04 1au8A1 GLY 173 HA3 0.09 0.02 0.31 -0.51 4.01 3.91 1au8A1 SER 174 H 0.18 0.06 -0.17 -0.55 8.46 7.98 1au8A1 SER 174 HA 0.08 0.24 0.72 -0.75 4.49 4.77 1au8A1 SER 174 HB2 0.06 0.11 0.04 -0.04 3.95 4.11 1au8A1 SER 174 HB3 0.03 -0.04 0.11 -0.04 3.93 3.98 1au8A1 TYR 175 H 0.31 0.35 -0.50 -0.55 8.29 7.91 1au8A1 TYR 175 HA 0.13 -0.02 0.33 -0.75 4.56 4.25 1au8A1 TYR 175 HB2 0.24 -0.01 -0.07 -0.04 3.06 3.18 1au8A1 TYR 175 HB3 0.14 0.15 -0.06 -0.04 2.98 3.16 1au8A1 TYR 175 HD2 0.06 0.04 -0.19 -0.04 7.15 7.02 1au8A1 TYR 175 HE2 0.05 -0.03 -0.25 -0.04 6.85 6.58 1au8A1 ASP 176 H -0.46 0.14 0.07 -0.55 8.40 7.60 1au8A1 ASP 176 HA -0.16 0.27 0.83 -0.75 4.63 4.82 1au8A1 ASP 176 HB2 -0.07 0.18 -0.06 -0.04 2.71 2.72 1au8A1 ASP 176 HB3 -0.12 -0.08 0.17 -0.04 2.70 2.63 1au8A1 PRO 177 HA -0.21 0.14 0.37 -0.51 4.44 4.23 1au8A1 PRO 177 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 1au8A1 PRO 177 HB3 0.13 -0.06 0.11 -0.04 2.02 2.17 1au8A1 PRO 177 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1au8A1 PRO 177 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 1au8A1 PRO 177 HD2 -0.08 0.20 0.19 -0.04 3.68 3.95 1au8A1 PRO 177 HD3 -0.02 0.16 -0.04 -0.04 3.65 3.71 1au8A1 ARG 178 H -0.11 0.05 -0.45 -0.55 8.46 7.39 1au8A1 ARG 178 HA -0.05 0.15 0.47 -0.75 4.34 4.17 1au8A1 ARG 178 HB2 -0.07 -0.04 0.06 -0.04 1.90 1.80 1au8A1 ARG 178 HB3 -0.08 0.04 -0.00 -0.04 1.80 1.71 1au8A1 ARG 178 HG2 -0.04 0.03 0.05 -0.04 1.67 1.67 1au8A1 ARG 178 HG3 -0.03 -0.04 -0.04 -0.04 1.67 1.52 1au8A1 ARG 178 HD2 -0.04 0.02 0.01 -0.04 3.22 3.16 1au8A1 ARG 178 HD3 -0.03 0.00 0.00 -0.04 3.22 3.16 1au8A1 ARG 179 H -0.12 0.39 -0.03 -0.55 8.46 8.15 1au8A1 ARG 179 HA -0.09 0.26 1.13 -0.75 4.34 4.89 1au8A1 ARG 179 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1au8A1 ARG 179 HB3 0.13 -0.09 0.11 -0.04 1.80 1.90 1au8A1 ARG 179 HG2 -0.39 0.08 -0.01 -0.04 1.67 1.30 1au8A1 ARG 179 HG3 -0.14 -0.05 -0.24 -0.04 1.67 1.19 1au8A1 ARG 179 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1au8A1 ARG 179 HD3 -0.13 0.04 -0.03 -0.04 3.22 3.06 1au8A1 GLN 180 H -0.11 0.33 0.14 -0.55 8.47 8.28 1au8A1 GLN 180 HA 0.11 0.13 0.90 -0.75 4.36 4.76 1au8A1 GLN 180 HB2 -0.34 -0.10 -0.03 -0.04 2.15 1.64 1au8A1 GLN 180 HB3 0.13 0.06 0.15 -0.04 2.02 2.32 1au8A1 GLN 180 HG2 0.10 0.04 0.01 -0.04 2.40 2.51 1au8A1 GLN 180 HG3 0.01 -0.13 -0.42 -0.04 2.39 1.81 1au8A1 GLN 180 HE21 0.25 0.13 -0.09 -0.04 6.97 7.22 1au8A1 GLN 180 HE22 0.19 0.01 -0.01 -0.04 7.69 7.84 1au8A1 ILE 181 H 0.22 0.59 0.29 -0.55 8.25 8.79 1au8A1 ILE 181 HA 0.18 0.18 0.90 -0.75 4.18 4.69 1au8A1 ILE 181 HB 0.08 -0.08 -0.13 -0.04 1.89 1.72 1au8A1 ILE 181 HG12 0.09 0.11 -0.28 -0.04 1.49 1.36 1au8A1 ILE 181 HG13 0.14 -0.05 -0.50 -0.04 1.21 0.76 1au8A1 ILE 181 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 1au8A1 ILE 181 HD13 0.07 0.01 -0.19 -0.04 0.88 0.74 1au8A1 CYS 182 H 0.15 0.21 0.13 -0.55 8.50 8.43 1au8A1 CYS 182 HA 0.02 0.29 0.81 -0.75 4.58 4.94 1au8A1 CYS 182 HB2 -0.17 -0.05 0.03 -0.04 2.97 2.74 1au8A1 CYS 182 HB3 -0.01 0.02 -0.05 -0.04 2.97 2.89 1au8A1 VAL 183 H 0.06 0.74 0.31 -0.55 8.24 8.81 1au8A1 VAL 183 HA -0.05 0.08 1.04 -0.75 4.13 4.45 1au8A1 VAL 183 HB -0.04 -0.01 -0.14 -0.04 2.12 1.89 1au8A1 VAL 183 HG13 -0.24 0.00 -0.32 -0.04 0.97 0.37 1au8A1 VAL 183 HG23 -0.37 0.01 -0.48 -0.04 0.95 0.07 1au8A1 GLY 184 H -0.03 0.66 0.13 -0.55 8.43 8.64 1au8A1 GLY 184 HA2 0.00 -0.15 0.50 -0.51 4.01 3.85 1au8A1 GLY 184 HA3 0.03 0.19 0.83 -0.51 4.01 4.55 1au8A1 ASP 184 H -0.01 0.07 0.23 -0.55 8.40 8.15 1au8A1 ASP 184 HA -0.01 0.06 0.59 -0.75 4.63 4.51 1au8A1 ASP 184 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1au8A1 ASP 184 HB3 -0.01 0.02 0.19 -0.04 2.70 2.86 1au8A1 ARG 185 H -0.01 0.14 0.15 -0.55 8.46 8.19 1au8A1 ARG 185 HA 0.00 0.19 0.30 -0.75 4.34 4.07 1au8A1 ARG 185 HB2 -0.01 0.09 0.03 -0.04 1.90 1.97 1au8A1 ARG 185 HB3 -0.01 0.06 -0.05 -0.04 1.80 1.76 1au8A1 ARG 185 HG2 -0.01 -0.11 0.06 -0.04 1.67 1.56 1au8A1 ARG 185 HG3 -0.01 0.03 -0.26 -0.04 1.67 1.39 1au8A1 ARG 185 HD2 -0.02 0.06 -0.03 -0.04 3.22 3.19 1au8A1 ARG 185 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1au8A1 ARG 186 H -0.01 -0.05 -0.37 -0.55 8.46 7.48 1au8A1 ARG 186 HA -0.01 0.13 0.46 -0.75 4.34 4.17 1au8A1 ARG 186 HB2 -0.01 -0.03 -0.02 -0.04 1.90 1.80 1au8A1 ARG 186 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 1au8A1 ARG 186 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1au8A1 ARG 186 HG3 -0.01 -0.09 -0.01 -0.04 1.67 1.52 1au8A1 ARG 186 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1au8A1 ARG 186 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 1au8A1 GLU 187 H -0.01 0.41 -0.32 -0.55 8.60 8.14 1au8A1 GLU 187 HA -0.01 0.18 0.97 -0.75 4.29 4.68 1au8A1 GLU 187 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1au8A1 GLU 187 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 1au8A1 GLU 187 HG2 -0.01 0.08 -0.17 -0.04 2.34 2.21 1au8A1 GLU 187 HG3 -0.01 -0.15 -0.17 -0.04 2.34 1.98 1au8A1 ARG 188 H -0.01 0.14 0.05 -0.55 8.46 8.09 1au8A1 ARG 188 HA -0.02 0.19 0.61 -0.75 4.34 4.36 1au8A1 ARG 188 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.01 1au8A1 ARG 188 HB3 -0.04 0.02 0.11 -0.04 1.80 1.85 1au8A1 ARG 188 HG2 -0.02 0.06 -0.06 -0.04 1.67 1.60 1au8A1 ARG 188 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1au8A1 ARG 188 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1au8A1 ARG 188 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1au8A1 LYS 188 H -0.00 0.51 -0.23 -0.55 8.42 8.14 1au8A1 LYS 188 HA -0.01 0.39 0.72 -0.75 4.32 4.68 1au8A1 LYS 188 HB2 0.00 -0.11 0.04 -0.04 1.87 1.77 1au8A1 LYS 188 HB3 0.01 0.00 -0.07 -0.04 1.79 1.69 1au8A1 LYS 188 HG2 -0.01 0.22 -0.04 -0.04 1.46 1.59 1au8A1 LYS 188 HG3 -0.01 -0.20 -0.42 -0.04 1.46 0.79 1au8A1 LYS 188 HD2 -0.01 -0.12 0.02 -0.04 1.69 1.55 1au8A1 LYS 188 HD3 -0.00 0.13 0.07 -0.04 1.68 1.84 1au8A1 LYS 188 HE2 -0.01 0.12 0.05 -0.04 2.99 3.11 1au8A1 LYS 188 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1au8A1 ALA 189 H 0.02 0.55 0.18 -0.55 8.40 8.60 1au8A1 ALA 189 HA 0.09 -0.06 0.35 -0.75 4.34 3.96 1au8A1 ALA 189 HB3 0.06 0.05 -0.05 -0.04 1.41 1.42 1au8A1 ALA 190 H 0.15 0.05 0.03 -0.55 8.40 8.09 1au8A1 ALA 190 HA 0.12 0.14 0.53 -0.75 4.34 4.37 1au8A1 ALA 190 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 1au8A1 PHE 191 H 0.19 0.17 -0.02 -0.55 8.34 8.13 1au8A1 PHE 191 HA 0.04 0.16 0.51 -0.75 4.62 4.57 1au8A1 PHE 191 HB2 0.04 0.04 -0.50 -0.04 3.15 2.69 1au8A1 PHE 191 HB3 0.04 0.26 -0.17 -0.04 3.06 3.15 1au8A1 PHE 191 HD2 0.04 0.07 -0.14 -0.04 7.28 7.20 1au8A1 PHE 191 HE2 0.03 0.12 -0.30 -0.04 7.38 7.19 1au8A1 PHE 191 HZ 0.03 0.00 -0.09 -0.04 7.32 7.22 1au8A1 LYS 192 H -1.04 0.23 0.04 -0.55 8.42 7.10 1au8A1 LYS 192 HA -0.17 -0.01 0.26 -0.75 4.32 3.65 1au8A1 LYS 192 HB2 -0.42 0.02 0.20 -0.04 1.87 1.63 1au8A1 LYS 192 HB3 -0.20 0.07 0.12 -0.04 1.79 1.74 1au8A1 LYS 192 HG2 -0.34 0.01 0.02 -0.04 1.46 1.11 1au8A1 LYS 192 HG3 -1.22 -0.02 0.05 -0.04 1.46 0.23 1au8A1 LYS 192 HD2 -0.44 0.03 0.02 -0.04 1.69 1.27 1au8A1 LYS 192 HD3 -0.20 0.02 0.03 -0.04 1.68 1.48 1au8A1 LYS 192 HE2 -0.09 0.00 0.02 -0.04 2.99 2.88 1au8A1 LYS 192 HE3 -0.13 -0.02 0.01 -0.04 2.99 2.82 1au8A1 GLY 193 H 0.00 0.10 0.27 -0.55 8.43 8.26 1au8A1 GLY 193 HA2 0.04 0.23 0.31 -0.51 4.01 4.08 1au8A1 GLY 193 HA3 0.08 0.19 0.61 -0.51 4.01 4.38 1au8A1 ASP 194 H 0.07 0.57 0.04 -0.55 8.40 8.53 1au8A1 ASP 194 HA 0.15 0.10 0.70 -0.75 4.63 4.83 1au8A1 ASP 194 HB2 0.08 0.06 0.04 -0.04 2.71 2.85 1au8A1 ASP 194 HB3 0.09 -0.01 0.03 -0.04 2.70 2.77 1au8A1 SER 195 H 0.06 -0.01 -0.09 -0.55 8.46 7.87 1au8A1 SER 195 HA 0.02 0.00 0.33 -0.75 4.49 4.09 1au8A1 SER 195 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 1au8A1 SER 195 HB3 -0.11 0.02 -0.03 -0.04 3.93 3.78 1au8A1 GLY 196 H 0.02 0.48 0.31 -0.55 8.43 8.69 1au8A1 GLY 196 HA2 0.05 -0.08 0.35 -0.51 4.01 3.82 1au8A1 GLY 196 HA3 0.03 0.26 0.66 -0.51 4.01 4.44 1au8A1 GLY 197 H 0.11 0.32 -0.22 -0.55 8.43 8.10 1au8A1 GLY 197 HA2 0.28 0.08 0.43 -0.51 4.01 4.30 1au8A1 GLY 197 HA3 0.16 0.18 0.42 -0.51 4.01 4.26 1au8A1 PRO 198 HA -0.27 0.33 0.73 -0.51 4.44 4.72 1au8A1 PRO 198 HB2 -0.29 -0.05 -0.22 -0.04 2.28 1.68 1au8A1 PRO 198 HB3 -1.21 0.04 0.05 -0.04 2.02 0.87 1au8A1 PRO 198 HG2 0.10 -0.02 0.05 -0.04 2.03 2.12 1au8A1 PRO 198 HG3 -0.17 0.06 0.03 -0.04 2.03 1.91 1au8A1 PRO 198 HD2 0.13 0.13 0.30 -0.04 3.68 4.20 1au8A1 PRO 198 HD3 0.32 0.22 0.16 -0.04 3.65 4.31 1au8A1 LEU 199 H -0.04 0.43 0.21 -0.55 8.37 8.42 1au8A1 LEU 199 HA 0.02 0.27 0.75 -0.75 4.35 4.64 1au8A1 LEU 199 HB2 0.04 0.02 -0.17 -0.04 1.64 1.48 1au8A1 LEU 199 HB3 0.01 -0.17 0.13 -0.04 1.64 1.57 1au8A1 LEU 199 HG -0.13 0.01 -0.39 -0.04 1.64 1.09 1au8A1 LEU 199 HD13 -0.40 0.02 -0.30 -0.04 0.93 0.21 1au8A1 LEU 199 HD23 -0.44 -0.01 -0.22 -0.04 0.89 0.18 1au8A1 LEU 200 H -0.03 0.91 0.23 -0.55 8.37 8.93 1au8A1 LEU 200 HA -0.05 0.30 0.82 -0.75 4.35 4.66 1au8A1 LEU 200 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 1au8A1 LEU 200 HB3 -0.04 -0.09 -0.12 -0.04 1.64 1.34 1au8A1 LEU 200 HG -0.18 -0.08 -0.34 -0.04 1.64 0.99 1au8A1 LEU 200 HD13 0.09 0.03 -0.10 -0.04 0.93 0.91 1au8A1 LEU 200 HD23 -0.35 0.01 -0.27 -0.04 0.89 0.24 1au8A1 CYS 201 H 0.10 0.67 0.30 -0.55 8.50 9.02 1au8A1 CYS 201 HA -0.02 0.17 0.92 -0.75 4.58 4.89 1au8A1 CYS 201 HB2 -0.00 0.05 0.15 -0.04 2.97 3.13 1au8A1 CYS 201 HB3 -0.12 0.04 0.00 -0.04 2.97 2.86 1au8A1 ASN 202 H -0.00 0.24 0.15 -0.55 8.53 8.37 1au8A1 ASN 202 HA 0.01 0.04 0.34 -0.75 4.76 4.40 1au8A1 ASN 202 HB2 0.04 0.14 -0.05 -0.04 2.88 2.97 1au8A1 ASN 202 HB3 0.02 0.02 0.20 -0.04 2.79 2.99 1au8A1 ASN 202 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 1au8A1 ASN 202 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.69 1au8A1 ASN 203 H 0.01 0.03 -0.28 -0.55 8.53 7.74 1au8A1 ASN 203 HA -0.01 -0.01 0.15 -0.75 4.76 4.13 1au8A1 ASN 203 HB2 0.01 0.21 -0.10 -0.04 2.88 2.96 1au8A1 ASN 203 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 1au8A1 ASN 203 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 1au8A1 ASN 203 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1au8A1 VAL 204 H 0.02 0.25 -0.49 -0.55 8.24 7.47 1au8A1 VAL 204 HA -0.10 0.26 0.83 -0.75 4.13 4.38 1au8A1 VAL 204 HB 0.02 0.09 -0.01 -0.04 2.12 2.17 1au8A1 VAL 204 HG13 -0.26 -0.03 -0.48 -0.04 0.97 0.16 1au8A1 VAL 204 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.67 1au8A1 ALA 209 H -0.15 0.73 0.19 -0.55 8.40 8.63 1au8A1 ALA 209 HA -0.19 0.05 0.66 -0.75 4.34 4.11 1au8A1 ALA 209 HB3 -0.29 0.01 0.09 -0.04 1.41 1.18 1au8A1 HIS 210 H 0.04 0.49 0.49 -0.55 8.41 8.89 1au8A1 HIS 210 HA 0.03 0.07 0.66 -0.75 4.63 4.64 1au8A1 HIS 210 HB2 -0.04 0.05 0.15 -0.04 3.26 3.38 1au8A1 HIS 210 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.06 1au8A1 HIS 210 HD2 0.02 -0.02 -0.00 -0.04 6.97 6.91 1au8A1 HIS 210 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1au8A1 GLY 211 H 0.06 0.26 0.21 -0.55 8.43 8.41 1au8A1 GLY 211 HA2 0.21 0.33 0.98 -0.51 4.01 5.02 1au8A1 GLY 211 HA3 0.22 -0.04 0.26 -0.51 4.01 3.94 1au8A1 ILE 212 H 0.29 0.36 0.25 -0.55 8.25 8.61 1au8A1 ILE 212 HA 0.26 0.43 0.82 -0.75 4.18 4.93 1au8A1 ILE 212 HB 0.13 -0.10 0.09 -0.04 1.89 1.96 1au8A1 ILE 212 HG12 0.47 0.14 -0.25 -0.04 1.49 1.80 1au8A1 ILE 212 HG13 0.25 -0.10 -0.35 -0.04 1.21 0.97 1au8A1 ILE 212 HG23 0.14 0.09 -0.22 -0.04 0.93 0.90 1au8A1 ILE 212 HD13 0.09 0.02 -0.10 -0.04 0.88 0.84 1au8A1 VAL 213 H 0.04 0.63 0.10 -0.55 8.24 8.46 1au8A1 VAL 213 HA -1.05 0.01 0.42 -0.75 4.13 2.75 1au8A1 VAL 213 HB -0.05 -0.20 0.22 -0.04 2.12 2.06 1au8A1 VAL 213 HG13 -0.15 -0.01 -0.35 -0.04 0.97 0.42 1au8A1 VAL 213 HG23 -0.09 0.07 -0.10 -0.04 0.95 0.78 1au8A1 SER 214 H -0.37 0.25 0.29 -0.55 8.46 8.09 1au8A1 SER 214 HA 0.17 0.11 1.02 -0.75 4.49 5.03 1au8A1 SER 214 HB2 0.07 -0.03 0.00 -0.04 3.95 3.95 1au8A1 SER 214 HB3 0.02 0.15 0.21 -0.04 3.93 4.27 1au8A1 TYR 215 H -0.22 0.49 0.37 -0.55 8.29 8.38 1au8A1 TYR 215 HA -0.09 0.11 0.56 -0.75 4.56 4.40 1au8A1 TYR 215 HB2 -0.11 0.01 0.14 -0.04 3.06 3.05 1au8A1 TYR 215 HB3 -0.14 0.08 -0.27 -0.04 2.98 2.61 1au8A1 TYR 215 HD2 -0.13 -0.01 -0.12 -0.04 7.15 6.85 1au8A1 TYR 215 HE2 -0.25 0.01 -0.09 -0.04 6.85 6.48 1au8A1 GLY 216 H 0.13 0.35 0.16 -0.55 8.43 8.53 1au8A1 GLY 216 HA2 -0.19 0.09 0.45 -0.51 4.01 3.85 1au8A1 GLY 216 HA3 0.03 0.07 0.34 -0.51 4.01 3.93 1au8A1 LYS 217 H 0.24 0.29 0.06 -0.55 8.42 8.46 1au8A1 LYS 217 HA 0.21 0.09 0.48 -0.75 4.32 4.35 1au8A1 LYS 217 HB2 0.13 0.00 0.08 -0.04 1.87 2.04 1au8A1 LYS 217 HB3 0.11 -0.13 0.06 -0.04 1.79 1.78 1au8A1 LYS 217 HG2 0.12 -0.01 0.06 -0.04 1.46 1.58 1au8A1 LYS 217 HG3 0.20 0.09 0.07 -0.04 1.46 1.78 1au8A1 LYS 217 HD2 0.05 0.13 0.05 -0.04 1.69 1.88 1au8A1 LYS 217 HD3 0.03 -0.09 0.04 -0.04 1.68 1.61 1au8A1 LYS 217 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1au8A1 LYS 217 HE3 -0.12 -0.05 0.02 -0.04 2.99 2.81 1au8A1 SER 218 H 0.12 0.17 0.19 -0.55 8.46 8.39 1au8A1 SER 218 HA 0.12 0.10 0.25 -0.75 4.49 4.19 1au8A1 SER 218 HB2 0.08 0.04 0.08 -0.04 3.95 4.10 1au8A1 SER 218 HB3 0.07 0.03 0.15 -0.04 3.93 4.14 1au8A1 SER 219 H 0.11 -0.01 -0.35 -0.55 8.46 7.66 1au8A1 SER 219 HA 0.10 0.09 0.35 -0.75 4.49 4.27 1au8A1 SER 219 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 1au8A1 SER 219 HB3 0.05 0.00 0.07 -0.04 3.93 4.01 1au8A1 GLY 220 H 0.15 0.35 -0.35 -0.55 8.43 8.03 1au8A1 GLY 220 HA2 0.20 0.04 0.13 -0.51 4.01 3.87 1au8A1 GLY 220 HA3 -0.05 0.15 0.57 -0.51 4.01 4.17 1au8A1 VAL 221 H 0.06 -0.13 -0.27 -0.55 8.24 7.35 1au8A1 VAL 221 HA 0.01 0.17 0.41 -0.75 4.13 3.97 1au8A1 VAL 221 HB 0.03 -0.15 0.09 -0.04 2.12 2.06 1au8A1 VAL 221 HG13 0.01 0.09 -0.09 -0.04 0.97 0.94 1au8A1 VAL 221 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1au8A1 PRO 224 HA 0.08 -0.06 0.15 -0.51 4.44 4.10 1au8A1 PRO 224 HB2 0.03 0.02 -0.31 -0.04 2.28 1.97 1au8A1 PRO 224 HB3 0.05 0.00 0.11 -0.04 2.02 2.14 1au8A1 PRO 224 HG2 0.01 -0.11 0.00 -0.04 2.03 1.89 1au8A1 PRO 224 HG3 0.01 0.23 0.11 -0.04 2.03 2.35 1au8A1 PRO 224 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1au8A1 PRO 224 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 1au8A1 PRO 225 HA 0.06 0.11 0.51 -0.51 4.44 4.61 1au8A1 PRO 225 HB2 0.05 -0.05 -0.01 -0.04 2.28 2.22 1au8A1 PRO 225 HB3 0.02 0.19 0.05 -0.04 2.02 2.24 1au8A1 PRO 225 HG2 0.07 -0.01 0.04 -0.04 2.03 2.08 1au8A1 PRO 225 HG3 -0.02 -0.07 0.00 -0.04 2.03 1.90 1au8A1 PRO 225 HD2 -0.02 0.11 0.45 -0.04 3.68 4.17 1au8A1 PRO 225 HD3 -0.01 0.00 0.04 -0.04 3.65 3.65 1au8A1 GLU 226 H 0.11 0.60 0.37 -0.55 8.60 9.14 1au8A1 GLU 226 HA 0.02 0.20 1.07 -0.75 4.29 4.83 1au8A1 GLU 226 HB2 -0.06 0.11 0.14 -0.04 2.09 2.24 1au8A1 GLU 226 HB3 0.07 0.02 -0.05 -0.04 1.99 1.99 1au8A1 GLU 226 HG2 0.20 0.11 0.07 -0.04 2.34 2.67 1au8A1 GLU 226 HG3 0.43 -0.06 -0.19 -0.04 2.34 2.48 1au8A1 VAL 227 H -0.40 0.80 0.44 -0.55 8.24 8.53 1au8A1 VAL 227 HA 0.03 0.31 1.17 -0.75 4.13 4.88 1au8A1 VAL 227 HB -1.31 -0.00 0.15 -0.04 2.12 0.92 1au8A1 VAL 227 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.83 1au8A1 VAL 227 HG23 -0.74 -0.01 -0.14 -0.04 0.95 0.03 1au8A1 PHE 228 H 0.31 0.57 0.36 -0.55 8.34 9.03 1au8A1 PHE 228 HA 0.03 0.20 1.00 -0.75 4.62 5.10 1au8A1 PHE 228 HB2 0.05 -0.03 -0.04 -0.04 3.15 3.09 1au8A1 PHE 228 HB3 0.06 0.00 -0.07 -0.04 3.06 3.02 1au8A1 PHE 228 HD2 0.02 -0.05 -0.51 -0.04 7.28 6.70 1au8A1 PHE 228 HE2 0.02 0.05 -0.28 -0.04 7.38 7.12 1au8A1 PHE 228 HZ 0.03 0.01 -0.20 -0.04 7.32 7.11 1au8A1 THR 229 H 0.16 0.57 0.32 -0.55 8.28 8.78 1au8A1 THR 229 HA 0.16 0.12 0.71 -0.75 4.39 4.63 1au8A1 THR 229 HB 0.10 -0.06 0.10 -0.04 4.32 4.42 1au8A1 THR 229 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 1au8A1 ARG 230 H 0.23 0.78 0.14 -0.55 8.46 9.06 1au8A1 ARG 230 HA 0.18 0.20 0.72 -0.75 4.34 4.69 1au8A1 ARG 230 HB2 0.11 -0.00 -0.44 -0.04 1.90 1.53 1au8A1 ARG 230 HB3 0.11 -0.03 -0.06 -0.04 1.80 1.78 1au8A1 ARG 230 HG2 0.11 -0.22 -0.15 -0.04 1.67 1.37 1au8A1 ARG 230 HG3 0.12 0.05 -0.06 -0.04 1.67 1.74 1au8A1 ARG 230 HD2 0.02 0.07 -0.08 -0.04 3.22 3.19 1au8A1 ARG 230 HD3 0.05 0.03 -0.07 -0.04 3.22 3.19 1au8A1 VAL 231 H 0.20 0.57 0.12 -0.55 8.24 8.57 1au8A1 VAL 231 HA 0.32 0.00 0.30 -0.75 4.13 3.99 1au8A1 VAL 231 HB 0.12 0.12 0.05 -0.04 2.12 2.37 1au8A1 VAL 231 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.96 1au8A1 VAL 231 HG23 0.24 0.01 -0.29 -0.04 0.95 0.87 1au8A1 SER 232 H 0.13 0.23 -0.14 -0.55 8.46 8.12 1au8A1 SER 232 HA 0.07 0.09 0.32 -0.75 4.49 4.22 1au8A1 SER 232 HB2 0.04 -0.11 0.17 -0.04 3.95 4.02 1au8A1 SER 232 HB3 0.06 0.08 0.11 -0.04 3.93 4.14 1au8A1 SER 233 H 0.06 0.43 -0.40 -0.55 8.46 7.99 1au8A1 SER 233 HA -0.12 0.04 0.63 -0.75 4.49 4.28 1au8A1 SER 233 HB2 -0.53 0.09 0.15 -0.04 3.95 3.62 1au8A1 SER 233 HB3 -0.45 -0.07 0.19 -0.04 3.93 3.55 1au8A1 PHE 234 H 0.21 0.53 -0.23 -0.55 8.34 8.29 1au8A1 PHE 234 HA 0.15 0.18 0.93 -0.75 4.62 5.13 1au8A1 PHE 234 HB2 0.17 0.15 0.02 -0.04 3.15 3.45 1au8A1 PHE 234 HB3 0.35 -0.08 0.10 -0.04 3.06 3.39 1au8A1 PHE 234 HD2 -0.07 0.07 -0.04 -0.04 7.28 7.21 1au8A1 PHE 234 HE2 -0.41 0.04 0.00 -0.04 7.38 6.97 1au8A1 PHE 234 HZ -0.19 -0.10 0.01 -0.04 7.32 7.01 1au8A1 LEU 235 H 0.13 0.26 -0.18 -0.55 8.37 8.03 1au8A1 LEU 235 HA 0.12 0.06 0.40 -0.75 4.35 4.18 1au8A1 LEU 235 HB2 0.06 0.08 0.13 -0.04 1.64 1.87 1au8A1 LEU 235 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 1au8A1 LEU 235 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 1au8A1 LEU 235 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1au8A1 LEU 235 HD23 0.08 0.03 -0.08 -0.04 0.89 0.88 1au8A1 PRO 236 HA 0.04 0.07 0.47 -0.51 4.44 4.51 1au8A1 PRO 236 HB2 0.11 0.04 -0.00 -0.04 2.28 2.39 1au8A1 PRO 236 HB3 0.06 0.05 0.05 -0.04 2.02 2.13 1au8A1 PRO 236 HG2 0.04 0.09 0.03 -0.04 2.03 2.15 1au8A1 PRO 236 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1au8A1 PRO 236 HD2 0.09 0.17 -0.10 -0.04 3.68 3.79 1au8A1 PRO 236 HD3 0.05 0.09 0.07 -0.04 3.65 3.82 1au8A1 TRP 237 H 0.35 0.21 -0.29 -0.55 7.97 7.69 1au8A1 TRP 237 HA 0.04 0.05 0.47 -0.75 4.62 4.42 1au8A1 TRP 237 HB2 0.18 -0.03 0.09 -0.04 3.23 3.43 1au8A1 TRP 237 HB3 0.26 0.15 0.11 -0.04 3.23 3.71 1au8A1 TRP 237 HD1 -0.04 -0.01 0.04 -0.04 7.22 7.17 1au8A1 TRP 237 HE1 -0.10 0.04 0.02 -0.04 10.20 10.11 1au8A1 TRP 237 HE3 0.16 0.07 -0.15 -0.04 7.59 7.63 1au8A1 TRP 237 HZ2 -0.02 0.13 -0.31 -0.04 7.44 7.19 1au8A1 TRP 237 HZ3 -0.02 -0.04 -0.23 -0.04 7.13 6.81 1au8A1 TRP 237 HH2 0.00 0.08 -0.12 -0.04 7.19 7.11 1au8A1 ILE 238 H 0.21 0.47 -0.14 -0.55 8.25 8.24 1au8A1 ILE 238 HA -0.44 0.03 0.38 -0.75 4.18 3.39 1au8A1 ILE 238 HB 0.05 0.05 0.19 -0.04 1.89 2.14 1au8A1 ILE 238 HG12 0.12 -0.04 -0.06 -0.04 1.49 1.46 1au8A1 ILE 238 HG13 0.42 0.14 -0.06 -0.04 1.21 1.66 1au8A1 ILE 238 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1au8A1 ILE 238 HD13 0.18 -0.01 -0.14 -0.04 0.88 0.86 1au8A1 ARG 239 H -0.06 0.75 0.03 -0.55 8.46 8.64 1au8A1 ARG 239 HA -0.15 0.03 0.31 -0.75 4.34 3.77 1au8A1 ARG 239 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 1au8A1 ARG 239 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 1au8A1 ARG 239 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.58 1au8A1 ARG 239 HG3 -0.03 0.11 0.07 -0.04 1.67 1.79 1au8A1 ARG 239 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1au8A1 ARG 239 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1au8A1 THR 240 H -0.14 0.45 -0.28 -0.55 8.28 7.77 1au8A1 THR 240 HA -0.10 0.00 0.50 -0.75 4.39 4.04 1au8A1 THR 240 HB -0.12 0.07 0.15 -0.04 4.32 4.37 1au8A1 THR 240 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.06 1au8A1 THR 241 H -0.48 0.50 -0.15 -0.55 8.28 7.60 1au8A1 THR 241 HA -0.28 0.03 0.33 -0.75 4.39 3.71 1au8A1 THR 241 HB -0.79 0.04 0.10 -0.04 4.32 3.62 1au8A1 THR 241 HG23 -0.33 -0.02 -0.05 -0.04 1.22 0.77 1au8A1 MET 242 H -0.42 0.34 -0.28 -0.55 8.47 7.56 1au8A1 MET 242 HA -0.80 0.07 0.26 -0.75 4.52 3.30 1au8A1 MET 242 HB2 -0.36 0.03 0.05 -0.04 2.15 1.82 1au8A1 MET 242 HB3 -0.46 -0.08 -0.05 -0.04 2.03 1.40 1au8A1 MET 242 HG2 -2.00 -0.05 -0.12 -0.04 2.63 0.42 1au8A1 MET 242 HG3 -0.70 0.17 -0.01 -0.04 2.56 1.98 1au8A1 MET 242 HE3 -0.16 0.01 -0.15 -0.04 2.10 1.75 1au8A1 ARG 243 H -0.18 0.41 -0.15 -0.55 8.46 8.00 1au8A1 ARG 243 HA -0.05 -0.04 0.42 -0.75 4.34 3.92 1au8A1 ARG 243 HB2 -0.07 -0.02 0.15 -0.04 1.90 1.92 1au8A1 ARG 243 HB3 -0.08 0.03 0.23 -0.04 1.80 1.95 1au8A1 ARG 243 HG2 -0.03 -0.01 -0.18 -0.04 1.67 1.40 1au8A1 ARG 243 HG3 -0.03 -0.04 0.00 -0.04 1.67 1.56 1au8A1 ARG 243 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 1au8A1 ARG 243 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.08 1au8A1 SER 244 H -0.08 0.50 -0.10 -0.55 8.46 8.23 1au8A1 SER 244 HA -0.02 0.02 0.17 -0.75 4.49 3.91 1au8A1 SER 244 HB2 -0.02 -0.08 0.04 -0.04 3.95 3.85 1au8A1 SER 244 HB3 -0.04 -0.08 0.06 -0.04 3.93 3.84