============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 19 1.040 36.889 15.005 68.319 -99.200 -91.000 TRP6 19 1.020 34.839 14.658 67.209 -99.200 -91.000 HIS 21 0.900 43.984 19.209 72.314 -99.200 -91.000 TYR 28 0.840 37.601 20.616 80.548 -99.200 -91.000 PHE 30 1.000 36.831 19.424 68.499 -99.200 -91.000 PHE 46 1.000 31.548 11.054 70.970 -99.200 -91.000 TYR 62 0.840 52.313 31.198 75.834 -99.200 -91.000 TRP 67 1.040 47.306 16.445 69.591 -99.200 -91.000 TRP6 67 1.020 47.304 14.775 71.257 -99.200 -91.000 TYR 68 0.840 51.984 17.584 64.565 -99.200 -91.000 PHE 109 1.000 33.372 4.214 64.949 -99.200 -91.000 PHE 113 1.000 39.424 21.887 64.085 -99.200 -91.000 PHE 121 1.000 43.841 11.518 57.753 -99.200 -91.000 HIS 122 0.900 52.607 8.032 62.016 -99.200 -91.000 PHE 125 1.000 43.621 5.047 57.329 -99.200 -91.000 TRP 128 1.040 44.369 -0.784 65.154 -99.200 -91.000 TRP6 128 1.020 44.995 -1.048 67.443 -99.200 -91.000 TYR 141 0.840 48.873 18.836 57.438 -99.200 -91.000 PHE 145 1.000 48.039 9.070 55.264 -99.200 -91.000 HIS 164 0.900 40.237 20.772 55.049 -99.200 -91.000 TYR 167 0.840 34.778 30.120 51.440 -99.200 -91.000 PHE 180 1.000 38.384 11.635 49.285 -99.200 -91.000 HIS 182 0.900 49.076 10.317 49.557 -99.200 -91.000 TRP 192 1.040 36.022 16.481 49.914 -99.200 -91.000 TRP6 192 1.020 37.883 17.042 51.300 -99.200 -91.000 TYR 195 0.840 30.434 20.157 56.163 -99.200 -91.000 HIS 199 0.900 41.942 24.825 61.101 -99.200 -91.000 HIS 207 0.900 22.188 15.874 60.450 -99.200 -91.000 TRP 212 1.040 31.018 7.809 57.753 -99.200 -91.000 TRP6 212 1.020 32.668 7.098 59.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aurA1 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 1aurA1 MET 1 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1aurA1 MET 1 HB3 0.02 -0.03 0.05 -0.04 2.03 2.03 1aurA1 MET 1 HG2 0.03 0.15 -0.34 -0.04 2.63 2.43 1aurA1 MET 1 HG3 0.04 -0.01 -0.05 -0.04 2.56 2.50 1aurA1 MET 1 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.07 1aurA1 THR 2 H 0.00 0.04 0.04 -0.55 8.28 7.81 1aurA1 THR 2 HA 0.02 0.02 0.61 -0.75 4.39 4.28 1aurA1 THR 2 HB 0.01 -0.01 0.07 -0.04 4.32 4.34 1aurA1 THR 2 HG23 0.00 0.04 -0.05 -0.04 1.22 1.17 1aurA1 GLU 3 H 0.02 0.05 0.15 -0.55 8.60 8.28 1aurA1 GLU 3 HA 0.03 0.12 0.50 -0.75 4.29 4.18 1aurA1 GLU 3 HB2 0.02 -0.09 0.16 -0.04 2.09 2.14 1aurA1 GLU 3 HB3 0.02 0.14 -0.02 -0.04 1.99 2.09 1aurA1 GLU 3 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 1aurA1 GLU 3 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1aurA1 PRO 4 HA 0.05 0.07 0.67 -0.51 4.44 4.72 1aurA1 PRO 4 HB2 0.05 0.03 -0.14 -0.04 2.28 2.17 1aurA1 PRO 4 HB3 0.08 -0.02 -0.22 -0.04 2.02 1.81 1aurA1 PRO 4 HG2 0.05 0.06 0.02 -0.04 2.03 2.12 1aurA1 PRO 4 HG3 0.09 -0.01 0.06 -0.04 2.03 2.12 1aurA1 PRO 4 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 1aurA1 PRO 4 HD3 0.06 0.21 0.19 -0.04 3.65 4.06 1aurA1 LEU 5 H -0.01 0.48 0.27 -0.55 8.37 8.56 1aurA1 LEU 5 HA -0.00 0.12 0.76 -0.75 4.35 4.47 1aurA1 LEU 5 HB2 -0.06 0.06 0.15 -0.04 1.64 1.74 1aurA1 LEU 5 HB3 -0.01 0.02 -0.26 -0.04 1.64 1.35 1aurA1 LEU 5 HG -0.30 -0.03 -0.02 -0.04 1.64 1.25 1aurA1 LEU 5 HD13 -0.28 0.03 -0.16 -0.04 0.93 0.48 1aurA1 LEU 5 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 1aurA1 ILE 6 H 0.03 0.23 0.10 -0.55 8.25 8.05 1aurA1 ILE 6 HA 0.07 0.32 0.95 -0.75 4.18 4.76 1aurA1 ILE 6 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 1aurA1 ILE 6 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 1aurA1 ILE 6 HG13 0.04 -0.04 -0.40 -0.04 1.21 0.76 1aurA1 ILE 6 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 1aurA1 ILE 6 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 1aurA1 LEU 7 H 0.11 0.63 0.25 -0.55 8.37 8.81 1aurA1 LEU 7 HA 0.04 0.12 0.97 -0.75 4.35 4.73 1aurA1 LEU 7 HB2 0.09 -0.04 0.14 -0.04 1.64 1.79 1aurA1 LEU 7 HB3 0.02 0.09 0.00 -0.04 1.64 1.71 1aurA1 LEU 7 HG 0.04 -0.00 -0.18 -0.04 1.64 1.45 1aurA1 LEU 7 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1aurA1 LEU 7 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1aurA1 GLN 8 H 0.04 0.09 0.11 -0.55 8.47 8.16 1aurA1 GLN 8 HA 0.05 0.05 0.46 -0.75 4.36 4.16 1aurA1 GLN 8 HB2 0.03 -0.09 0.14 -0.04 2.15 2.19 1aurA1 GLN 8 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1aurA1 GLN 8 HG2 0.03 0.27 0.04 -0.04 2.40 2.70 1aurA1 GLN 8 HG3 0.03 -0.08 0.05 -0.04 2.39 2.34 1aurA1 GLN 8 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.89 1aurA1 GLN 8 HE22 0.02 -0.03 0.00 -0.04 7.69 7.65 1aurA1 PRO 9 HA 0.05 0.10 0.64 -0.51 4.44 4.72 1aurA1 PRO 9 HB2 0.05 0.13 -0.23 -0.04 2.28 2.19 1aurA1 PRO 9 HB3 0.09 0.29 -0.16 -0.04 2.02 2.21 1aurA1 PRO 9 HG2 0.04 0.41 -0.19 -0.04 2.03 2.24 1aurA1 PRO 9 HG3 0.05 -0.12 -0.50 -0.04 2.03 1.42 1aurA1 PRO 9 HD2 0.04 -0.01 0.15 -0.04 3.68 3.83 1aurA1 PRO 9 HD3 0.07 0.09 0.09 -0.04 3.65 3.87 1aurA1 ALA 10 H 0.03 0.16 0.18 -0.55 8.40 8.22 1aurA1 ALA 10 HA 0.01 0.01 0.28 -0.75 4.34 3.89 1aurA1 ALA 10 HB3 0.01 -0.03 0.10 -0.04 1.41 1.46 1aurA1 LYS 11 H 0.02 0.50 0.17 -0.55 8.42 8.56 1aurA1 LYS 11 HA 0.01 0.13 0.82 -0.75 4.32 4.53 1aurA1 LYS 11 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 1aurA1 LYS 11 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1aurA1 LYS 11 HG2 0.01 -0.02 0.00 -0.04 1.46 1.42 1aurA1 LYS 11 HG3 0.01 -0.07 -0.12 -0.04 1.46 1.24 1aurA1 LYS 11 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1aurA1 LYS 11 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 1aurA1 LYS 11 HE2 0.01 0.11 -0.04 -0.04 2.99 3.03 1aurA1 LYS 11 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1aurA1 PRO 12 HA 0.02 0.06 0.52 -0.51 4.44 4.53 1aurA1 PRO 12 HB2 0.01 0.04 -0.09 -0.04 2.28 2.20 1aurA1 PRO 12 HB3 0.01 0.02 0.04 -0.04 2.02 2.06 1aurA1 PRO 12 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 1aurA1 PRO 12 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1aurA1 PRO 12 HD2 0.01 0.07 0.15 -0.04 3.68 3.86 1aurA1 PRO 12 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 1aurA1 ALA 13 H 0.02 0.07 0.10 -0.55 8.40 8.04 1aurA1 ALA 13 HA 0.02 0.16 0.24 -0.75 4.34 4.01 1aurA1 ALA 13 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1aurA1 ASP 14 H 0.02 0.40 0.38 -0.55 8.40 8.65 1aurA1 ASP 14 HA 0.01 0.15 0.33 -0.75 4.63 4.37 1aurA1 ASP 14 HB2 0.01 -0.05 0.24 -0.04 2.71 2.87 1aurA1 ASP 14 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 1aurA1 ALA 15 H 0.02 0.34 0.37 -0.55 8.40 8.59 1aurA1 ALA 15 HA 0.04 0.25 0.61 -0.75 4.34 4.49 1aurA1 ALA 15 HB3 0.07 0.00 0.01 -0.04 1.41 1.45 1aurA1 CYS 16 H 0.08 0.76 0.40 -0.55 8.50 9.19 1aurA1 CYS 16 HA -0.07 0.23 1.03 -0.75 4.58 5.01 1aurA1 CYS 16 HB2 -0.02 0.00 -0.26 -0.04 2.97 2.65 1aurA1 CYS 16 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.85 1aurA1 VAL 17 H -0.31 0.85 0.31 -0.55 8.24 8.54 1aurA1 VAL 17 HA -0.04 0.23 1.11 -0.75 4.13 4.68 1aurA1 VAL 17 HB -1.33 0.01 0.08 -0.04 2.12 0.83 1aurA1 VAL 17 HG13 0.17 -0.03 -0.29 -0.04 0.97 0.78 1aurA1 VAL 17 HG23 -0.26 -0.01 -0.25 -0.04 0.95 0.38 1aurA1 ILE 18 H -0.06 0.74 0.29 -0.55 8.25 8.67 1aurA1 ILE 18 HA 0.07 0.25 1.05 -0.75 4.18 4.79 1aurA1 ILE 18 HB -0.11 0.01 0.24 -0.04 1.89 1.99 1aurA1 ILE 18 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 1aurA1 ILE 18 HG13 -0.05 -0.06 -0.20 -0.04 1.21 0.86 1aurA1 ILE 18 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 1aurA1 ILE 18 HD13 -0.13 0.02 -0.12 -0.04 0.88 0.61 1aurA1 TRP 19 H 0.24 0.67 0.28 -0.55 7.97 8.61 1aurA1 TRP 19 HA -0.11 0.17 1.00 -0.75 4.62 4.93 1aurA1 TRP 19 HB2 0.09 0.02 -0.28 -0.04 3.23 3.01 1aurA1 TRP 19 HB3 0.08 0.02 0.08 -0.04 3.23 3.38 1aurA1 TRP 19 HD1 -0.33 0.01 -0.71 -0.04 7.22 6.15 1aurA1 TRP 19 HE1 -1.61 -0.09 -0.23 -0.04 10.20 8.23 1aurA1 TRP 19 HE3 0.37 0.08 -0.18 -0.04 7.59 7.82 1aurA1 TRP 19 HZ2 -0.22 -0.07 -0.16 -0.04 7.44 6.95 1aurA1 TRP 19 HZ3 0.24 0.06 -0.15 -0.04 7.13 7.24 1aurA1 TRP 19 HH2 0.01 -0.02 -0.14 -0.04 7.19 7.00 1aurA1 LEU 20 H -0.19 0.69 0.25 -0.55 8.37 8.58 1aurA1 LEU 20 HA 0.17 0.20 0.91 -0.75 4.35 4.89 1aurA1 LEU 20 HB2 -0.38 0.03 0.19 -0.04 1.64 1.44 1aurA1 LEU 20 HB3 -0.49 0.01 -0.01 -0.04 1.64 1.11 1aurA1 LEU 20 HG -0.76 -0.00 -0.08 -0.04 1.64 0.75 1aurA1 LEU 20 HD13 -0.26 0.02 -0.19 -0.04 0.93 0.47 1aurA1 LEU 20 HD23 -1.17 0.01 -0.02 -0.04 0.89 -0.33 1aurA1 HIS 21 H 0.35 0.25 0.11 -0.55 8.41 8.58 1aurA1 HIS 21 HA 0.56 0.01 0.51 -0.75 4.63 4.96 1aurA1 HIS 21 HB2 0.36 -0.12 0.07 -0.04 3.26 3.54 1aurA1 HIS 21 HB3 0.41 0.06 0.05 -0.04 3.20 3.67 1aurA1 HIS 21 HD2 0.26 0.25 -0.14 -0.04 6.97 7.29 1aurA1 HIS 21 HE1 -0.24 -0.02 -0.22 -0.04 7.75 7.23 1aurA1 GLY 22 H 0.65 0.08 0.08 -0.55 8.43 8.70 1aurA1 GLY 22 HA2 0.40 0.01 0.79 -0.51 4.01 4.70 1aurA1 GLY 22 HA3 0.46 0.00 0.34 -0.51 4.01 4.31 1aurA1 LEU 23 H 0.23 0.02 0.19 -0.55 8.37 8.27 1aurA1 LEU 23 HA 0.10 0.13 0.43 -0.75 4.35 4.26 1aurA1 LEU 23 HB2 0.07 -0.07 0.21 -0.04 1.64 1.80 1aurA1 LEU 23 HB3 0.10 -0.01 0.21 -0.04 1.64 1.89 1aurA1 LEU 23 HG 0.03 0.08 -0.06 -0.04 1.64 1.65 1aurA1 LEU 23 HD13 -0.03 0.05 0.10 -0.04 0.93 1.01 1aurA1 LEU 23 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1aurA1 GLY 24 H 0.06 0.63 0.32 -0.55 8.43 8.89 1aurA1 GLY 24 HA2 0.01 0.04 0.37 -0.51 4.01 3.93 1aurA1 GLY 24 HA3 0.03 0.02 0.22 -0.51 4.01 3.77 1aurA1 ALA 25 H 0.10 0.27 -0.44 -0.55 8.40 7.78 1aurA1 ALA 25 HA -0.06 0.14 0.82 -0.75 4.34 4.49 1aurA1 ALA 25 HB3 0.04 -0.04 0.08 -0.04 1.41 1.44 1aurA1 ASP 26 H -0.16 0.04 0.17 -0.55 8.40 7.91 1aurA1 ASP 26 HA -0.49 0.29 0.81 -0.75 4.63 4.49 1aurA1 ASP 26 HB2 -0.06 -0.09 0.20 -0.04 2.71 2.72 1aurA1 ASP 26 HB3 -0.08 0.19 -0.07 -0.04 2.70 2.69 1aurA1 ARG 27 H -0.11 0.23 0.12 -0.55 8.46 8.14 1aurA1 ARG 27 HA 0.10 0.19 0.32 -0.75 4.34 4.19 1aurA1 ARG 27 HB2 -0.11 0.17 0.13 -0.04 1.90 2.05 1aurA1 ARG 27 HB3 -0.04 0.01 -0.02 -0.04 1.80 1.72 1aurA1 ARG 27 HG2 -0.57 -0.18 0.07 -0.04 1.67 0.96 1aurA1 ARG 27 HG3 -0.76 0.01 -0.08 -0.04 1.67 0.80 1aurA1 ARG 27 HD2 -0.09 0.00 0.01 -0.04 3.22 3.10 1aurA1 ARG 27 HD3 -0.15 -0.04 0.00 -0.04 3.22 2.99 1aurA1 TYR 28 H -0.13 0.04 -0.37 -0.55 8.29 7.28 1aurA1 TYR 28 HA -0.02 0.18 0.39 -0.75 4.56 4.35 1aurA1 TYR 28 HB2 -0.06 -0.02 -0.05 -0.04 3.06 2.89 1aurA1 TYR 28 HB3 -0.06 0.03 0.00 -0.04 2.98 2.91 1aurA1 TYR 28 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.06 1aurA1 TYR 28 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.81 1aurA1 ASP 29 H 0.00 0.41 -0.26 -0.55 8.40 8.01 1aurA1 ASP 29 HA -0.13 0.08 0.29 -0.75 4.63 4.12 1aurA1 ASP 29 HB2 -0.06 -0.17 0.20 -0.04 2.71 2.64 1aurA1 ASP 29 HB3 0.06 0.07 0.13 -0.04 2.70 2.91 1aurA1 PHE 30 H 0.03 0.22 -0.36 -0.55 8.34 7.68 1aurA1 PHE 30 HA -0.31 0.15 0.68 -0.75 4.62 4.40 1aurA1 PHE 30 HB2 -0.32 0.11 -0.05 -0.04 3.15 2.86 1aurA1 PHE 30 HB3 -0.96 -0.02 0.07 -0.04 3.06 2.11 1aurA1 PHE 30 HD2 -0.30 -0.02 -0.13 -0.04 7.28 6.80 1aurA1 PHE 30 HE2 0.03 -0.07 -0.09 -0.04 7.38 7.21 1aurA1 PHE 30 HZ -0.75 -0.04 -0.11 -0.04 7.32 6.39 1aurA1 MET 31 H -0.08 0.40 -0.35 -0.55 8.47 7.90 1aurA1 MET 31 HA -0.13 0.09 0.45 -0.75 4.52 4.17 1aurA1 MET 31 HB2 0.03 0.04 0.15 -0.04 2.15 2.34 1aurA1 MET 31 HB3 -0.02 0.04 0.01 -0.04 2.03 2.02 1aurA1 MET 31 HG2 -0.04 -0.02 -0.05 -0.04 2.63 2.48 1aurA1 MET 31 HG3 -0.01 0.02 -0.03 -0.04 2.56 2.51 1aurA1 MET 31 HE3 -0.00 -0.00 -0.06 -0.04 2.10 2.00 1aurA1 PRO 32 HA -0.13 0.09 0.47 -0.51 4.44 4.36 1aurA1 PRO 32 HB2 -0.18 0.01 -0.00 -0.04 2.28 2.07 1aurA1 PRO 32 HB3 -0.12 0.03 0.06 -0.04 2.02 1.95 1aurA1 PRO 32 HG2 -0.14 0.07 0.05 -0.04 2.03 1.96 1aurA1 PRO 32 HG3 -0.10 0.05 0.04 -0.04 2.03 1.97 1aurA1 PRO 32 HD2 -0.16 0.21 -0.02 -0.04 3.68 3.67 1aurA1 PRO 32 HD3 -0.08 0.14 0.06 -0.04 3.65 3.74 1aurA1 VAL 33 H -0.26 0.16 -0.46 -0.55 8.24 7.13 1aurA1 VAL 33 HA -0.19 0.06 0.46 -0.75 4.13 3.70 1aurA1 VAL 33 HB -0.37 0.10 0.03 -0.04 2.12 1.85 1aurA1 VAL 33 HG13 -0.28 0.00 -0.22 -0.04 0.97 0.43 1aurA1 VAL 33 HG23 -0.16 -0.01 -0.07 -0.04 0.95 0.67 1aurA1 ALA 34 H -0.49 0.51 0.02 -0.55 8.40 7.89 1aurA1 ALA 34 HA -1.26 0.02 0.45 -0.75 4.34 2.80 1aurA1 ALA 34 HB3 -0.47 0.04 0.03 -0.04 1.41 0.98 1aurA1 GLU 35 H -0.26 0.59 -0.24 -0.55 8.60 8.15 1aurA1 GLU 35 HA -0.16 0.12 0.47 -0.75 4.29 3.96 1aurA1 GLU 35 HB2 -0.13 0.11 0.12 -0.04 2.09 2.14 1aurA1 GLU 35 HB3 -0.10 -0.02 -0.02 -0.04 1.99 1.81 1aurA1 GLU 35 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.23 1aurA1 GLU 35 HG3 -0.09 0.02 -0.03 -0.04 2.34 2.21 1aurA1 ALA 36 H -0.16 0.49 -0.05 -0.55 8.40 8.13 1aurA1 ALA 36 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 1aurA1 ALA 36 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 1aurA1 LEU 37 H -0.22 0.69 -0.25 -0.55 8.37 8.04 1aurA1 LEU 37 HA -0.03 -0.05 0.33 -0.75 4.35 3.84 1aurA1 LEU 37 HB2 -0.40 0.12 0.15 -0.04 1.64 1.47 1aurA1 LEU 37 HB3 0.11 -0.02 -0.00 -0.04 1.64 1.68 1aurA1 LEU 37 HG -0.02 -0.01 -0.03 -0.04 1.64 1.53 1aurA1 LEU 37 HD13 0.34 -0.03 -0.15 -0.04 0.93 1.04 1aurA1 LEU 37 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1aurA1 GLN 38 H -0.16 0.42 -0.43 -0.55 8.47 7.75 1aurA1 GLN 38 HA 0.05 0.09 0.38 -0.75 4.36 4.13 1aurA1 GLN 38 HB2 -0.08 0.05 0.17 -0.04 2.15 2.25 1aurA1 GLN 38 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 1aurA1 GLN 38 HG2 0.18 0.09 0.06 -0.04 2.40 2.69 1aurA1 GLN 38 HG3 -0.18 0.08 0.03 -0.04 2.39 2.29 1aurA1 GLN 38 HE21 0.11 0.13 -0.50 -0.04 6.97 6.67 1aurA1 GLN 38 HE22 0.23 0.29 0.03 -0.04 7.69 8.19 1aurA1 GLU 39 H -0.05 0.43 -0.34 -0.55 8.60 8.10 1aurA1 GLU 39 HA -0.02 0.05 0.55 -0.75 4.29 4.12 1aurA1 GLU 39 HB2 -0.03 0.21 0.11 -0.04 2.09 2.34 1aurA1 GLU 39 HB3 -0.02 -0.09 0.02 -0.04 1.99 1.86 1aurA1 GLU 39 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1aurA1 GLU 39 HG3 -0.04 0.08 -0.01 -0.04 2.34 2.33 1aurA1 SER 40 H -0.00 0.28 -0.25 -0.55 8.46 7.95 1aurA1 SER 40 HA -0.00 0.25 0.98 -0.75 4.49 4.96 1aurA1 SER 40 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.84 1aurA1 SER 40 HB3 -0.02 -0.01 -0.08 -0.04 3.93 3.78 1aurA1 LEU 41 H 0.04 0.44 0.13 -0.55 8.37 8.42 1aurA1 LEU 41 HA 0.02 0.06 0.81 -0.75 4.35 4.49 1aurA1 LEU 41 HB2 0.15 0.05 0.12 -0.04 1.64 1.92 1aurA1 LEU 41 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 1aurA1 LEU 41 HG 0.05 0.04 0.06 -0.04 1.64 1.75 1aurA1 LEU 41 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.97 1aurA1 LEU 41 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 1aurA1 LEU 42 H 0.02 0.24 0.03 -0.55 8.37 8.11 1aurA1 LEU 42 HA 0.03 0.19 0.48 -0.75 4.35 4.29 1aurA1 LEU 42 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 1aurA1 LEU 42 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 1aurA1 LEU 42 HG 0.01 -0.05 0.00 -0.04 1.64 1.56 1aurA1 LEU 42 HD13 0.01 0.04 -0.17 -0.04 0.93 0.77 1aurA1 LEU 42 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1aurA1 THR 43 H 0.03 0.03 -0.21 -0.55 8.28 7.58 1aurA1 THR 43 HA 0.03 0.33 0.57 -0.75 4.39 4.57 1aurA1 THR 43 HB 0.02 0.25 0.14 -0.04 4.32 4.69 1aurA1 THR 43 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 1aurA1 THR 44 H 0.06 0.21 -0.33 -0.55 8.28 7.67 1aurA1 THR 44 HA 0.00 0.20 0.82 -0.75 4.39 4.67 1aurA1 THR 44 HB 0.13 0.04 -0.03 -0.04 4.32 4.42 1aurA1 THR 44 HG23 -0.26 0.02 -0.33 -0.04 1.22 0.61 1aurA1 ARG 45 H 0.00 0.83 0.38 -0.55 8.46 9.12 1aurA1 ARG 45 HA 0.12 0.23 0.65 -0.75 4.34 4.59 1aurA1 ARG 45 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 1aurA1 ARG 45 HB3 0.01 -0.00 0.14 -0.04 1.80 1.91 1aurA1 ARG 45 HG2 0.05 -0.04 -0.44 -0.04 1.67 1.21 1aurA1 ARG 45 HG3 0.07 0.04 -0.09 -0.04 1.67 1.64 1aurA1 ARG 45 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 1aurA1 ARG 45 HD3 0.03 -0.04 -0.12 -0.04 3.22 3.05 1aurA1 PHE 46 H 0.25 0.40 0.21 -0.55 8.34 8.64 1aurA1 PHE 46 HA 0.09 0.27 1.06 -0.75 4.62 5.28 1aurA1 PHE 46 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 1aurA1 PHE 46 HB3 0.03 -0.06 0.06 -0.04 3.06 3.05 1aurA1 PHE 46 HD2 0.11 0.09 -0.18 -0.04 7.28 7.25 1aurA1 PHE 46 HE2 0.30 -0.03 -0.15 -0.04 7.38 7.46 1aurA1 PHE 46 HZ 0.15 -0.04 -0.12 -0.04 7.32 7.26 1aurA1 VAL 47 H 0.12 0.80 0.34 -0.55 8.24 8.96 1aurA1 VAL 47 HA 0.10 0.31 0.84 -0.75 4.13 4.62 1aurA1 VAL 47 HB 0.05 -0.06 0.13 -0.04 2.12 2.20 1aurA1 VAL 47 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.85 1aurA1 VAL 47 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 1aurA1 LEU 48 H 0.09 0.87 0.11 -0.55 8.37 8.89 1aurA1 LEU 48 HA 0.20 0.30 1.04 -0.75 4.35 5.13 1aurA1 LEU 48 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 1aurA1 LEU 48 HB3 0.06 0.01 0.27 -0.04 1.64 1.94 1aurA1 LEU 48 HG 0.10 -0.05 -0.00 -0.04 1.64 1.65 1aurA1 LEU 48 HD13 0.17 0.05 -0.28 -0.04 0.93 0.83 1aurA1 LEU 48 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.63 1aurA1 PRO 49 HA 0.14 0.05 0.69 -0.51 4.44 4.81 1aurA1 PRO 49 HB2 0.38 0.03 -0.18 -0.04 2.28 2.47 1aurA1 PRO 49 HB3 0.16 0.07 0.03 -0.04 2.02 2.23 1aurA1 PRO 49 HG2 0.17 -0.03 -0.06 -0.04 2.03 2.07 1aurA1 PRO 49 HG3 0.06 0.05 -0.10 -0.04 2.03 2.00 1aurA1 PRO 49 HD2 0.16 0.25 0.03 -0.04 3.68 4.07 1aurA1 PRO 49 HD3 0.10 0.10 -0.27 -0.04 3.65 3.54 1aurA1 GLN 50 H 0.15 0.30 0.02 -0.55 8.47 8.40 1aurA1 GLN 50 HA 0.42 0.07 0.81 -0.75 4.36 4.91 1aurA1 GLN 50 HB2 0.05 -0.14 -0.01 -0.04 2.15 2.02 1aurA1 GLN 50 HB3 0.04 0.12 -0.00 -0.04 2.02 2.13 1aurA1 GLN 50 HG2 -0.02 0.24 -0.25 -0.04 2.40 2.33 1aurA1 GLN 50 HG3 0.06 -0.05 0.03 -0.04 2.39 2.39 1aurA1 GLN 50 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 1aurA1 GLN 50 HE22 -0.03 0.07 -0.02 -0.04 7.69 7.68 1aurA1 ALA 51 H 0.04 0.06 -0.03 -0.55 8.40 7.92 1aurA1 ALA 51 HA -1.35 0.11 0.25 -0.75 4.34 2.61 1aurA1 ALA 51 HB3 -1.64 0.03 -0.30 -0.04 1.41 -0.54 1aurA1 PRO 52 HA -0.09 0.03 0.44 -0.51 4.44 4.31 1aurA1 PRO 52 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.15 1aurA1 PRO 52 HB3 -0.04 0.06 0.08 -0.04 2.02 2.07 1aurA1 PRO 52 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1aurA1 PRO 52 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1aurA1 PRO 52 HD2 -0.31 0.22 0.16 -0.04 3.68 3.72 1aurA1 PRO 52 HD3 -0.29 0.10 0.18 -0.04 3.65 3.60 1aurA1 THR 53 H -0.06 0.12 0.10 -0.55 8.28 7.89 1aurA1 THR 53 HA -0.06 0.11 0.16 -0.75 4.39 3.85 1aurA1 THR 53 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 1aurA1 THR 53 HG23 -0.03 -0.02 -0.37 -0.04 1.22 0.76 1aurA1 ARG 54 H -0.04 0.67 0.17 -0.55 8.46 8.70 1aurA1 ARG 54 HA -0.02 0.13 0.43 -0.75 4.34 4.12 1aurA1 ARG 54 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.95 1aurA1 ARG 54 HB3 -0.03 0.03 -0.29 -0.04 1.80 1.47 1aurA1 ARG 54 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 1aurA1 ARG 54 HG3 0.00 -0.05 -0.08 -0.04 1.67 1.51 1aurA1 ARG 54 HD2 -0.08 0.19 -0.11 -0.04 3.22 3.19 1aurA1 ARG 54 HD3 -0.03 -0.12 -0.19 -0.04 3.22 2.83 1aurA1 PRO 55 HA 0.02 0.23 0.15 -0.51 4.44 4.33 1aurA1 PRO 55 HB2 0.02 -0.09 -0.04 -0.04 2.28 2.12 1aurA1 PRO 55 HB3 0.01 0.09 0.01 -0.04 2.02 2.10 1aurA1 PRO 55 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1aurA1 PRO 55 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 1aurA1 PRO 55 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1aurA1 PRO 55 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 1aurA1 VAL 56 H 0.06 0.48 -0.10 -0.55 8.24 8.13 1aurA1 VAL 56 HA 0.03 0.07 0.87 -0.75 4.13 4.35 1aurA1 VAL 56 HB 0.06 0.06 0.12 -0.04 2.12 2.32 1aurA1 VAL 56 HG13 0.03 -0.08 -0.02 -0.04 0.97 0.86 1aurA1 VAL 56 HG23 0.02 0.06 -0.13 -0.04 0.95 0.86 1aurA1 THR 57 H 0.05 0.22 0.16 -0.55 8.28 8.16 1aurA1 THR 57 HA 0.04 0.01 0.35 -0.75 4.39 4.05 1aurA1 THR 57 HB 0.05 0.22 0.27 -0.04 4.32 4.82 1aurA1 THR 57 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 1aurA1 ILE 58 H 0.04 0.28 0.00 -0.55 8.25 8.03 1aurA1 ILE 58 HA 0.03 0.16 0.44 -0.75 4.18 4.06 1aurA1 ILE 58 HB 0.02 0.02 -0.02 -0.04 1.89 1.87 1aurA1 ILE 58 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 1aurA1 ILE 58 HG13 0.03 0.04 -0.38 -0.04 1.21 0.86 1aurA1 ILE 58 HG23 0.04 0.02 -0.37 -0.04 0.93 0.57 1aurA1 ILE 58 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 1aurA1 ASN 59 H 0.04 0.13 -0.73 -0.55 8.53 7.42 1aurA1 ASN 59 HA 0.01 0.20 0.78 -0.75 4.76 4.99 1aurA1 ASN 59 HB2 0.05 0.03 0.01 -0.04 2.88 2.93 1aurA1 ASN 59 HB3 0.04 0.00 0.18 -0.04 2.79 2.96 1aurA1 ASN 59 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.92 1aurA1 ASN 59 HD22 0.02 0.04 -0.04 -0.04 7.74 7.71 1aurA1 GLY 60 H 0.04 0.39 -0.17 -0.55 8.43 8.15 1aurA1 GLY 60 HA2 0.04 0.07 0.27 -0.51 4.01 3.88 1aurA1 GLY 60 HA3 0.06 0.09 0.21 -0.51 4.01 3.86 1aurA1 GLY 61 H 0.06 0.37 0.03 -0.55 8.43 8.34 1aurA1 GLY 61 HA2 0.04 -0.11 0.10 -0.51 4.01 3.53 1aurA1 GLY 61 HA3 0.03 0.13 0.71 -0.51 4.01 4.37 1aurA1 TYR 62 H 0.17 0.27 -0.41 -0.55 8.29 7.77 1aurA1 TYR 62 HA -0.00 0.03 0.37 -0.75 4.56 4.20 1aurA1 TYR 62 HB2 0.00 0.29 0.17 -0.04 3.06 3.48 1aurA1 TYR 62 HB3 -0.00 -0.10 0.05 -0.04 2.98 2.89 1aurA1 TYR 62 HD2 -0.00 0.02 -0.17 -0.04 7.15 6.95 1aurA1 TYR 62 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.81 1aurA1 GLU 63 H -0.29 0.11 0.16 -0.55 8.60 8.03 1aurA1 GLU 63 HA 0.01 0.27 0.45 -0.75 4.29 4.25 1aurA1 GLU 63 HB2 -0.13 -0.04 0.06 -0.04 2.09 1.95 1aurA1 GLU 63 HB3 -0.05 -0.00 -0.29 -0.04 1.99 1.61 1aurA1 GLU 63 HG2 -0.04 -0.01 -0.20 -0.04 2.34 2.05 1aurA1 GLU 63 HG3 -0.10 0.05 0.04 -0.04 2.34 2.29 1aurA1 MET 64 H 0.03 0.70 0.25 -0.55 8.47 8.90 1aurA1 MET 64 HA 0.04 0.13 0.60 -0.75 4.52 4.54 1aurA1 MET 64 HB2 0.04 0.03 0.08 -0.04 2.15 2.25 1aurA1 MET 64 HB3 0.15 0.05 -0.05 -0.04 2.03 2.14 1aurA1 MET 64 HG2 0.16 0.06 -0.38 -0.04 2.63 2.43 1aurA1 MET 64 HG3 0.04 -0.00 -0.12 -0.04 2.56 2.44 1aurA1 MET 64 HE3 -0.03 0.01 -0.08 -0.04 2.10 1.96 1aurA1 PRO 65 HA -0.13 0.29 0.25 -0.51 4.44 4.34 1aurA1 PRO 65 HB2 -0.07 0.06 0.14 -0.04 2.28 2.38 1aurA1 PRO 65 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.98 1aurA1 PRO 65 HG2 -0.08 0.05 0.03 -0.04 2.03 2.00 1aurA1 PRO 65 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 1aurA1 PRO 65 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 1aurA1 PRO 65 HD3 -0.01 0.11 0.15 -0.04 3.65 3.86 1aurA1 SER 66 H -0.26 0.78 0.18 -0.55 8.46 8.61 1aurA1 SER 66 HA -0.21 -0.04 0.75 -0.75 4.49 4.24 1aurA1 SER 66 HB2 -0.07 0.20 -0.24 -0.04 3.95 3.79 1aurA1 SER 66 HB3 -0.10 0.01 -0.07 -0.04 3.93 3.73 1aurA1 TRP 67 H -0.26 0.08 0.04 -0.55 7.97 7.29 1aurA1 TRP 67 HA -0.02 0.16 0.51 -0.75 4.62 4.52 1aurA1 TRP 67 HB2 -0.25 -0.05 -0.02 -0.04 3.23 2.88 1aurA1 TRP 67 HB3 0.07 0.03 -0.02 -0.04 3.23 3.27 1aurA1 TRP 67 HD1 -0.09 -0.13 -0.20 -0.04 7.22 6.75 1aurA1 TRP 67 HE1 -0.57 0.15 -0.10 -0.04 10.20 9.64 1aurA1 TRP 67 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 1aurA1 TRP 67 HZ2 -0.29 0.04 -0.22 -0.04 7.44 6.93 1aurA1 TRP 67 HZ3 -0.00 0.04 -0.07 -0.04 7.13 7.05 1aurA1 TRP 67 HH2 -0.02 0.04 -0.37 -0.04 7.19 6.79 1aurA1 TYR 68 H -0.33 0.16 -0.05 -0.55 8.29 7.51 1aurA1 TYR 68 HA 0.07 0.08 0.27 -0.75 4.56 4.23 1aurA1 TYR 68 HB2 0.06 0.01 0.12 -0.04 3.06 3.21 1aurA1 TYR 68 HB3 0.09 0.10 -0.01 -0.04 2.98 3.12 1aurA1 TYR 68 HD2 0.12 0.14 -0.38 -0.04 7.15 6.99 1aurA1 TYR 68 HE2 0.10 0.07 -0.05 -0.04 6.85 6.92 1aurA1 ASP 69 H 0.18 0.08 0.17 -0.55 8.40 8.28 1aurA1 ASP 69 HA 0.06 0.09 0.34 -0.75 4.63 4.37 1aurA1 ASP 69 HB2 0.08 0.08 0.15 -0.04 2.71 2.98 1aurA1 ASP 69 HB3 0.10 -0.10 0.10 -0.04 2.70 2.77 1aurA1 ILE 70 H 0.07 0.13 0.31 -0.55 8.25 8.21 1aurA1 ILE 70 HA 0.16 0.24 0.82 -0.75 4.18 4.64 1aurA1 ILE 70 HB 0.07 -0.10 0.17 -0.04 1.89 1.99 1aurA1 ILE 70 HG12 0.16 0.03 0.04 -0.04 1.49 1.68 1aurA1 ILE 70 HG13 0.26 0.07 0.03 -0.04 1.21 1.53 1aurA1 ILE 70 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 1aurA1 ILE 70 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1aurA1 LYS 71 H 0.08 0.76 0.30 -0.55 8.42 9.01 1aurA1 LYS 71 HA 0.05 0.04 0.75 -0.75 4.32 4.41 1aurA1 LYS 71 HB2 0.05 0.06 -0.05 -0.04 1.87 1.89 1aurA1 LYS 71 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 1aurA1 LYS 71 HG2 0.06 -0.04 -0.26 -0.04 1.46 1.17 1aurA1 LYS 71 HG3 0.07 -0.02 -0.36 -0.04 1.46 1.11 1aurA1 LYS 71 HD2 0.04 0.03 -0.16 -0.04 1.69 1.57 1aurA1 LYS 71 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 1aurA1 LYS 71 HE2 0.04 0.02 -0.09 -0.04 2.99 2.92 1aurA1 LYS 71 HE3 0.06 -0.08 -0.17 -0.04 2.99 2.75 1aurA1 ALA 72 H 0.05 0.25 0.25 -0.55 8.40 8.41 1aurA1 ALA 72 HA 0.03 0.15 0.57 -0.75 4.34 4.33 1aurA1 ALA 72 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1aurA1 MET 73 H 0.02 0.14 0.16 -0.55 8.47 8.24 1aurA1 MET 73 HA 0.02 0.10 0.91 -0.75 4.52 4.80 1aurA1 MET 73 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 1aurA1 MET 73 HB3 0.00 0.04 0.06 -0.04 2.03 2.09 1aurA1 MET 73 HG2 0.02 -0.07 -0.04 -0.04 2.63 2.50 1aurA1 MET 73 HG3 0.01 0.04 0.05 -0.04 2.56 2.61 1aurA1 MET 73 HE3 0.00 0.00 0.12 -0.04 2.10 2.19 1aurA1 SER 74 H 0.01 0.05 0.13 -0.55 8.46 8.12 1aurA1 SER 74 HA 0.01 0.63 0.38 -0.75 4.49 4.76 1aurA1 SER 74 HB2 0.00 -0.11 -0.14 -0.04 3.95 3.67 1aurA1 SER 74 HB3 0.00 -0.04 0.02 -0.04 3.93 3.88 1aurA1 PRO 75 HA 0.01 0.08 0.32 -0.51 4.44 4.33 1aurA1 PRO 75 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1aurA1 PRO 75 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1aurA1 PRO 75 HG2 0.01 -0.08 0.15 -0.04 2.03 2.07 1aurA1 PRO 75 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 1aurA1 PRO 75 HD2 0.02 0.08 -0.16 -0.04 3.68 3.57 1aurA1 PRO 75 HD3 0.01 0.16 0.53 -0.04 3.65 4.31 1aurA1 ALA 76 H 0.02 0.09 0.03 -0.55 8.40 7.99 1aurA1 ALA 76 HA 0.03 0.02 0.37 -0.75 4.34 4.00 1aurA1 ALA 76 HB3 0.02 0.01 -0.04 -0.04 1.41 1.37 1aurA1 ARG 77 H 0.03 0.09 0.13 -0.55 8.46 8.16 1aurA1 ARG 77 HA 0.04 0.27 0.53 -0.75 4.34 4.43 1aurA1 ARG 77 HB2 0.08 -0.04 0.13 -0.04 1.90 2.02 1aurA1 ARG 77 HB3 0.00 0.15 0.23 -0.04 1.80 2.14 1aurA1 ARG 77 HG2 0.08 -0.05 0.23 -0.04 1.67 1.89 1aurA1 ARG 77 HG3 0.11 -0.04 0.10 -0.04 1.67 1.80 1aurA1 ARG 77 HD2 -0.03 -0.04 0.07 -0.04 3.22 3.18 1aurA1 ARG 77 HD3 0.01 0.14 0.10 -0.04 3.22 3.42 1aurA1 SER 78 H 0.06 0.27 -0.21 -0.55 8.46 8.03 1aurA1 SER 78 HA 0.06 0.21 0.93 -0.75 4.49 4.94 1aurA1 SER 78 HB2 0.04 0.01 -0.09 -0.04 3.95 3.87 1aurA1 SER 78 HB3 0.05 -0.11 0.03 -0.04 3.93 3.86 1aurA1 ILE 79 H 0.05 0.25 0.18 -0.55 8.25 8.19 1aurA1 ILE 79 HA 0.14 0.17 1.00 -0.75 4.18 4.74 1aurA1 ILE 79 HB 0.26 0.11 0.05 -0.04 1.89 2.27 1aurA1 ILE 79 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 1aurA1 ILE 79 HG13 -0.06 -0.09 -0.47 -0.04 1.21 0.54 1aurA1 ILE 79 HG23 0.23 0.00 -0.24 -0.04 0.93 0.87 1aurA1 ILE 79 HD13 -0.52 0.01 -0.16 -0.04 0.88 0.17 1aurA1 SER 80 H 0.20 0.68 0.23 -0.55 8.46 9.02 1aurA1 SER 80 HA 0.05 0.15 0.94 -0.75 4.49 4.88 1aurA1 SER 80 HB2 0.09 0.10 0.14 -0.04 3.95 4.23 1aurA1 SER 80 HB3 0.15 -0.20 0.30 -0.04 3.93 4.14 1aurA1 LEU 81 H 0.00 0.23 0.19 -0.55 8.37 8.25 1aurA1 LEU 81 HA -0.12 0.14 0.32 -0.75 4.35 3.94 1aurA1 LEU 81 HB2 -0.05 0.09 0.05 -0.04 1.64 1.68 1aurA1 LEU 81 HB3 -0.02 -0.02 0.15 -0.04 1.64 1.71 1aurA1 LEU 81 HG -0.04 -0.02 -0.20 -0.04 1.64 1.34 1aurA1 LEU 81 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 1aurA1 LEU 81 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1aurA1 GLU 82 H 0.01 0.07 0.04 -0.55 8.60 8.17 1aurA1 GLU 82 HA 0.00 0.15 0.43 -0.75 4.29 4.12 1aurA1 GLU 82 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 1aurA1 GLU 82 HB3 0.03 -0.04 0.07 -0.04 1.99 2.00 1aurA1 GLU 82 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1aurA1 GLU 82 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1aurA1 GLU 83 H 0.06 0.03 -0.25 -0.55 8.60 7.89 1aurA1 GLU 83 HA 0.08 0.11 0.51 -0.75 4.29 4.23 1aurA1 GLU 83 HB2 0.16 -0.04 0.19 -0.04 2.09 2.36 1aurA1 GLU 83 HB3 0.15 0.19 0.10 -0.04 1.99 2.40 1aurA1 GLU 83 HG2 0.06 0.08 0.05 -0.04 2.34 2.49 1aurA1 GLU 83 HG3 0.07 -0.09 0.07 -0.04 2.34 2.34 1aurA1 LEU 84 H 0.05 0.24 -0.28 -0.55 8.37 7.83 1aurA1 LEU 84 HA 0.22 0.10 0.23 -0.75 4.35 4.15 1aurA1 LEU 84 HB2 -0.32 0.06 0.09 -0.04 1.64 1.43 1aurA1 LEU 84 HB3 -0.21 0.16 0.13 -0.04 1.64 1.68 1aurA1 LEU 84 HG -0.17 -0.04 -0.05 -0.04 1.64 1.34 1aurA1 LEU 84 HD13 -0.60 -0.01 -0.12 -0.04 0.93 0.16 1aurA1 LEU 84 HD23 -0.34 0.00 -0.21 -0.04 0.89 0.30 1aurA1 GLU 85 H -0.04 0.28 -0.50 -0.55 8.60 7.79 1aurA1 GLU 85 HA -0.19 0.04 0.31 -0.75 4.29 3.70 1aurA1 GLU 85 HB2 -0.02 0.08 0.18 -0.04 2.09 2.28 1aurA1 GLU 85 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.01 1aurA1 GLU 85 HG2 -0.36 -0.04 -0.05 -0.04 2.34 1.86 1aurA1 GLU 85 HG3 -0.13 0.34 0.06 -0.04 2.34 2.57 1aurA1 VAL 86 H 0.04 0.39 -0.08 -0.55 8.24 8.04 1aurA1 VAL 86 HA 0.06 0.04 0.45 -0.75 4.13 3.92 1aurA1 VAL 86 HB 0.08 0.09 0.29 -0.04 2.12 2.54 1aurA1 VAL 86 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1aurA1 VAL 86 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 1aurA1 SER 87 H 0.15 0.61 -0.06 -0.55 8.46 8.61 1aurA1 SER 87 HA 0.25 0.00 0.40 -0.75 4.49 4.39 1aurA1 SER 87 HB2 0.23 0.11 0.03 -0.04 3.95 4.28 1aurA1 SER 87 HB3 0.39 -0.09 -0.03 -0.04 3.93 4.16 1aurA1 ALA 88 H 0.04 0.44 -0.19 -0.55 8.40 8.14 1aurA1 ALA 88 HA -0.00 0.05 0.54 -0.75 4.34 4.18 1aurA1 ALA 88 HB3 0.12 0.02 0.11 -0.04 1.41 1.61 1aurA1 LYS 89 H 0.07 0.49 -0.19 -0.55 8.42 8.24 1aurA1 LYS 89 HA 0.09 0.00 0.34 -0.75 4.32 4.00 1aurA1 LYS 89 HB2 0.07 0.03 0.14 -0.04 1.87 2.06 1aurA1 LYS 89 HB3 0.07 0.31 0.28 -0.04 1.79 2.42 1aurA1 LYS 89 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 1aurA1 LYS 89 HG3 0.07 -0.05 -0.20 -0.04 1.46 1.24 1aurA1 LYS 89 HD2 0.07 0.00 0.02 -0.04 1.69 1.74 1aurA1 LYS 89 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 1aurA1 LYS 89 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1aurA1 LYS 89 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1aurA1 MET 90 H 0.09 0.44 0.02 -0.55 8.47 8.48 1aurA1 MET 90 HA 0.07 0.02 0.42 -0.75 4.52 4.28 1aurA1 MET 90 HB2 0.17 0.09 0.14 -0.04 2.15 2.51 1aurA1 MET 90 HB3 0.13 -0.02 0.07 -0.04 2.03 2.17 1aurA1 MET 90 HG2 0.10 -0.03 0.04 -0.04 2.63 2.69 1aurA1 MET 90 HG3 0.13 0.24 0.03 -0.04 2.56 2.91 1aurA1 MET 90 HE3 0.11 -0.01 -0.10 -0.04 2.10 2.06 1aurA1 VAL 91 H 0.02 0.47 -0.41 -0.55 8.24 7.76 1aurA1 VAL 91 HA -0.04 -0.02 0.19 -0.75 4.13 3.51 1aurA1 VAL 91 HB -0.09 0.17 0.17 -0.04 2.12 2.33 1aurA1 VAL 91 HG13 -0.18 -0.02 -0.07 -0.04 0.97 0.65 1aurA1 VAL 91 HG23 -0.25 0.06 -0.00 -0.04 0.95 0.72 1aurA1 THR 92 H 0.03 0.52 -0.05 -0.55 8.28 8.23 1aurA1 THR 92 HA -0.02 0.00 0.42 -0.75 4.39 4.04 1aurA1 THR 92 HB 0.11 0.15 0.20 -0.04 4.32 4.73 1aurA1 THR 92 HG23 0.26 -0.02 -0.18 -0.04 1.22 1.24 1aurA1 ASP 93 H 0.06 0.54 -0.19 -0.55 8.40 8.27 1aurA1 ASP 93 HA 0.07 0.00 0.57 -0.75 4.63 4.52 1aurA1 ASP 93 HB2 0.05 0.18 0.17 -0.04 2.71 3.07 1aurA1 ASP 93 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 1aurA1 LEU 94 H 0.01 0.50 -0.14 -0.55 8.37 8.18 1aurA1 LEU 94 HA 0.00 -0.00 0.40 -0.75 4.35 4.00 1aurA1 LEU 94 HB2 -0.03 0.17 0.20 -0.04 1.64 1.93 1aurA1 LEU 94 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.46 1aurA1 LEU 94 HG 0.04 0.05 -0.02 -0.04 1.64 1.66 1aurA1 LEU 94 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1aurA1 LEU 94 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1aurA1 ILE 95 H -0.11 0.45 -0.21 -0.55 8.25 7.83 1aurA1 ILE 95 HA -0.20 0.02 0.33 -0.75 4.18 3.57 1aurA1 ILE 95 HB -0.43 0.18 0.22 -0.04 1.89 1.82 1aurA1 ILE 95 HG12 -0.45 -0.04 -0.02 -0.04 1.49 0.95 1aurA1 ILE 95 HG13 -0.31 0.18 0.03 -0.04 1.21 1.07 1aurA1 ILE 95 HG23 -0.85 -0.01 -0.05 -0.04 0.93 -0.02 1aurA1 ILE 95 HD13 -0.90 -0.01 -0.04 -0.04 0.88 -0.11 1aurA1 GLU 96 H 0.02 0.46 -0.11 -0.55 8.60 8.42 1aurA1 GLU 96 HA 0.12 0.00 0.31 -0.75 4.29 3.96 1aurA1 GLU 96 HB2 0.09 0.15 0.15 -0.04 2.09 2.43 1aurA1 GLU 96 HB3 0.08 -0.04 -0.13 -0.04 1.99 1.86 1aurA1 GLU 96 HG2 0.32 0.10 0.06 -0.04 2.34 2.77 1aurA1 GLU 96 HG3 0.14 -0.04 0.01 -0.04 2.34 2.42 1aurA1 ALA 97 H 0.02 0.52 -0.16 -0.55 8.40 8.24 1aurA1 ALA 97 HA 0.02 0.02 0.69 -0.75 4.34 4.32 1aurA1 ALA 97 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1aurA1 GLN 98 H -0.02 0.44 -0.24 -0.55 8.47 8.11 1aurA1 GLN 98 HA -0.00 0.07 0.67 -0.75 4.36 4.34 1aurA1 GLN 98 HB2 -0.06 0.14 0.14 -0.04 2.15 2.33 1aurA1 GLN 98 HB3 -0.03 -0.05 -0.08 -0.04 2.02 1.82 1aurA1 GLN 98 HG2 -0.02 0.18 -0.01 -0.04 2.40 2.51 1aurA1 GLN 98 HG3 -0.04 -0.07 -0.09 -0.04 2.39 2.16 1aurA1 GLN 98 HE21 0.01 -0.02 -0.10 -0.04 6.97 6.82 1aurA1 GLN 98 HE22 0.01 0.01 -0.17 -0.04 7.69 7.49 1aurA1 LYS 99 H -0.01 0.49 0.02 -0.55 8.42 8.38 1aurA1 LYS 99 HA 0.01 0.41 0.50 -0.75 4.32 4.49 1aurA1 LYS 99 HB2 0.05 0.13 0.19 -0.04 1.87 2.20 1aurA1 LYS 99 HB3 0.05 -0.06 0.01 -0.04 1.79 1.74 1aurA1 LYS 99 HG2 0.05 -0.09 0.05 -0.04 1.46 1.43 1aurA1 LYS 99 HG3 -0.00 0.06 0.04 -0.04 1.46 1.51 1aurA1 LYS 99 HD2 0.18 -0.02 -0.04 -0.04 1.69 1.77 1aurA1 LYS 99 HD3 0.16 -0.01 -0.08 -0.04 1.68 1.70 1aurA1 LYS 99 HE2 0.11 0.02 0.02 -0.04 2.99 3.10 1aurA1 LYS 99 HE3 0.14 -0.07 0.04 -0.04 2.99 3.06 1aurA1 ARG 100 H 0.02 0.40 -0.25 -0.55 8.46 8.08 1aurA1 ARG 100 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1aurA1 ARG 100 HB2 0.02 0.13 0.03 -0.04 1.90 2.03 1aurA1 ARG 100 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 1aurA1 ARG 100 HG2 0.03 -0.07 0.07 -0.04 1.67 1.65 1aurA1 ARG 100 HG3 0.03 0.42 0.23 -0.04 1.67 2.31 1aurA1 ARG 100 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1aurA1 ARG 100 HD3 0.03 -0.06 0.02 -0.04 3.22 3.16 1aurA1 THR 101 H 0.01 0.35 -0.65 -0.55 8.28 7.44 1aurA1 THR 101 HA 0.01 0.05 0.65 -0.75 4.39 4.35 1aurA1 THR 101 HB 0.01 -0.08 0.12 -0.04 4.32 4.34 1aurA1 THR 101 HG23 0.01 0.05 0.06 -0.04 1.22 1.29 1aurA1 GLY 102 H 0.01 0.53 -0.39 -0.55 8.43 8.04 1aurA1 GLY 102 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 1aurA1 GLY 102 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 1aurA1 ILE 103 H 0.00 0.25 -0.15 -0.55 8.25 7.80 1aurA1 ILE 103 HA 0.01 0.12 0.61 -0.75 4.18 4.16 1aurA1 ILE 103 HB -0.01 -0.05 -0.32 -0.04 1.89 1.46 1aurA1 ILE 103 HG12 0.00 0.06 -0.18 -0.04 1.49 1.33 1aurA1 ILE 103 HG13 -0.00 -0.07 -0.27 -0.04 1.21 0.82 1aurA1 ILE 103 HG23 -0.00 0.04 -0.44 -0.04 0.93 0.48 1aurA1 ILE 103 HD13 0.01 -0.02 -0.38 -0.04 0.88 0.45 1aurA1 ASP 104 H 0.00 0.23 0.06 -0.55 8.40 8.15 1aurA1 ASP 104 HA 0.01 0.06 0.43 -0.75 4.63 4.38 1aurA1 ASP 104 HB2 0.00 0.10 0.09 -0.04 2.71 2.86 1aurA1 ASP 104 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1aurA1 ALA 105 H 0.02 0.15 0.13 -0.55 8.40 8.15 1aurA1 ALA 105 HA -0.06 0.08 0.08 -0.75 4.34 3.69 1aurA1 ALA 105 HB3 0.11 0.06 0.09 -0.04 1.41 1.62 1aurA1 SER 106 H -0.02 0.04 -0.23 -0.55 8.46 7.71 1aurA1 SER 106 HA -0.10 0.10 0.15 -0.75 4.49 3.89 1aurA1 SER 106 HB2 -0.04 0.13 0.10 -0.04 3.95 4.10 1aurA1 SER 106 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89 1aurA1 ARG 107 H -0.08 0.51 -0.60 -0.55 8.46 7.74 1aurA1 ARG 107 HA -0.00 0.20 0.77 -0.75 4.34 4.56 1aurA1 ARG 107 HB2 0.02 0.07 0.12 -0.04 1.90 2.07 1aurA1 ARG 107 HB3 0.10 -0.10 0.28 -0.04 1.80 2.04 1aurA1 ARG 107 HG2 0.06 0.12 -0.11 -0.04 1.67 1.70 1aurA1 ARG 107 HG3 0.00 -0.19 -0.36 -0.04 1.67 1.08 1aurA1 ARG 107 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 1aurA1 ARG 107 HD3 0.01 -0.07 0.08 -0.04 3.22 3.20 1aurA1 ILE 108 H -0.27 0.43 -0.07 -0.55 8.25 7.79 1aurA1 ILE 108 HA -0.08 0.17 0.92 -0.75 4.18 4.44 1aurA1 ILE 108 HB -0.29 0.03 0.15 -0.04 1.89 1.73 1aurA1 ILE 108 HG12 -0.09 0.01 -0.15 -0.04 1.49 1.22 1aurA1 ILE 108 HG13 -0.11 0.05 -0.36 -0.04 1.21 0.74 1aurA1 ILE 108 HG23 -0.22 -0.02 -0.10 -0.04 0.93 0.56 1aurA1 ILE 108 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 1aurA1 PHE 109 H 0.12 0.81 0.37 -0.55 8.34 9.08 1aurA1 PHE 109 HA -0.10 0.21 0.98 -0.75 4.62 4.95 1aurA1 PHE 109 HB2 -0.10 -0.08 0.04 -0.04 3.15 2.96 1aurA1 PHE 109 HB3 -0.02 -0.01 -0.05 -0.04 3.06 2.94 1aurA1 PHE 109 HD2 0.08 0.06 -0.21 -0.04 7.28 7.16 1aurA1 PHE 109 HE2 -0.11 0.09 -0.18 -0.04 7.38 7.13 1aurA1 PHE 109 HZ -0.10 0.16 -0.12 -0.04 7.32 7.22 1aurA1 LEU 110 H -0.11 0.69 0.35 -0.55 8.37 8.75 1aurA1 LEU 110 HA -0.18 0.18 1.02 -0.75 4.35 4.61 1aurA1 LEU 110 HB2 -0.23 0.07 0.24 -0.04 1.64 1.69 1aurA1 LEU 110 HB3 -0.25 -0.06 0.03 -0.04 1.64 1.32 1aurA1 LEU 110 HG -0.24 -0.04 0.02 -0.04 1.64 1.34 1aurA1 LEU 110 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.48 1aurA1 LEU 110 HD23 -0.31 0.01 -0.04 -0.04 0.89 0.52 1aurA1 ALA 111 H -0.32 0.93 0.46 -0.55 8.40 8.92 1aurA1 ALA 111 HA -0.56 0.40 1.03 -0.75 4.34 4.46 1aurA1 ALA 111 HB3 -1.27 -0.03 -0.05 -0.04 1.41 0.02 1aurA1 GLY 112 H -0.65 0.29 0.20 -0.55 8.43 7.73 1aurA1 GLY 112 HA2 -0.33 0.23 0.67 -0.51 4.01 4.07 1aurA1 GLY 112 HA3 -0.34 0.06 -0.07 -0.51 4.01 3.15 1aurA1 PHE 113 H 0.09 0.65 0.18 -0.55 8.34 8.71 1aurA1 PHE 113 HA -0.03 0.34 0.87 -0.75 4.62 5.05 1aurA1 PHE 113 HB2 0.08 0.02 -0.03 -0.04 3.15 3.17 1aurA1 PHE 113 HB3 0.29 -0.07 0.09 -0.04 3.06 3.32 1aurA1 PHE 113 HD2 0.18 -0.09 -0.10 -0.04 7.28 7.23 1aurA1 PHE 113 HE2 -0.05 0.06 -0.11 -0.04 7.38 7.23 1aurA1 PHE 113 HZ -0.40 0.02 -0.43 -0.04 7.32 6.47 1aurA1 SER 114 H -0.46 0.66 0.16 -0.55 8.46 8.27 1aurA1 SER 114 HA -0.01 0.26 0.45 -0.75 4.49 4.43 1aurA1 SER 114 HB2 -0.29 0.11 0.09 -0.04 3.95 3.82 1aurA1 SER 114 HB3 0.09 -0.13 -0.00 -0.04 3.93 3.85 1aurA1 GLN 115 H 0.18 0.04 0.29 -0.55 8.47 8.44 1aurA1 GLN 115 HA 0.24 0.06 0.43 -0.75 4.36 4.34 1aurA1 GLN 115 HB2 0.19 -0.19 0.27 -0.04 2.15 2.38 1aurA1 GLN 115 HB3 0.36 0.13 -0.04 -0.04 2.02 2.42 1aurA1 GLN 115 HG2 -0.62 0.04 0.08 -0.04 2.40 1.86 1aurA1 GLN 115 HG3 -0.06 0.02 0.11 -0.04 2.39 2.41 1aurA1 GLN 115 HE21 -0.25 -0.03 0.10 -0.04 6.97 6.75 1aurA1 GLN 115 HE22 -0.57 0.19 0.10 -0.04 7.69 7.36 1aurA1 GLY 116 H 0.17 0.40 -0.17 -0.55 8.43 8.29 1aurA1 GLY 116 HA2 -0.65 0.01 0.35 -0.51 4.01 3.21 1aurA1 GLY 116 HA3 -0.16 0.19 0.07 -0.51 4.01 3.61 1aurA1 GLY 117 H -0.05 0.24 -0.92 -0.55 8.43 7.14 1aurA1 GLY 117 HA2 -0.31 0.08 0.39 -0.51 4.01 3.66 1aurA1 GLY 117 HA3 -0.16 0.08 0.06 -0.51 4.01 3.48 1aurA1 ALA 118 H 0.03 0.39 -0.20 -0.55 8.40 8.08 1aurA1 ALA 118 HA 0.01 0.19 0.52 -0.75 4.34 4.30 1aurA1 ALA 118 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1aurA1 VAL 119 H -0.10 0.30 -0.41 -0.55 8.24 7.48 1aurA1 VAL 119 HA -0.03 0.04 0.34 -0.75 4.13 3.72 1aurA1 VAL 119 HB -0.44 0.20 0.06 -0.04 2.12 1.90 1aurA1 VAL 119 HG13 -0.25 -0.00 -0.24 -0.04 0.97 0.44 1aurA1 VAL 119 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1aurA1 VAL 120 H -0.24 0.31 -0.17 -0.55 8.24 7.59 1aurA1 VAL 120 HA -0.19 0.06 0.50 -0.75 4.13 3.73 1aurA1 VAL 120 HB -0.38 0.04 0.08 -0.04 2.12 1.82 1aurA1 VAL 120 HG13 -0.36 0.02 -0.27 -0.04 0.97 0.31 1aurA1 VAL 120 HG23 -0.34 0.01 -0.19 -0.04 0.95 0.39 1aurA1 PHE 121 H -0.12 0.50 -0.19 -0.55 8.34 7.98 1aurA1 PHE 121 HA 0.28 0.11 0.47 -0.75 4.62 4.73 1aurA1 PHE 121 HB2 -0.20 0.11 0.07 -0.04 3.15 3.09 1aurA1 PHE 121 HB3 -0.37 -0.03 -0.12 -0.04 3.06 2.50 1aurA1 PHE 121 HD2 0.11 0.07 -0.21 -0.04 7.28 7.21 1aurA1 PHE 121 HE2 0.09 -0.02 -0.23 -0.04 7.38 7.17 1aurA1 PHE 121 HZ 0.11 -0.00 -0.17 -0.04 7.32 7.21 1aurA1 HIS 122 H 0.23 0.34 -0.20 -0.55 8.41 8.23 1aurA1 HIS 122 HA 0.25 0.06 0.35 -0.75 4.63 4.53 1aurA1 HIS 122 HB2 0.03 0.02 0.09 -0.04 3.26 3.36 1aurA1 HIS 122 HB3 0.02 0.11 0.10 -0.04 3.20 3.38 1aurA1 HIS 122 HD2 0.04 0.02 -0.25 -0.04 6.97 6.74 1aurA1 HIS 122 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 1aurA1 THR 123 H 0.10 0.56 -0.15 -0.55 8.28 8.24 1aurA1 THR 123 HA 0.13 -0.01 0.47 -0.75 4.39 4.22 1aurA1 THR 123 HB -0.08 0.06 0.10 -0.04 4.32 4.37 1aurA1 THR 123 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1aurA1 ALA 124 H -0.02 0.44 -0.20 -0.55 8.40 8.07 1aurA1 ALA 124 HA -0.14 0.05 0.51 -0.75 4.34 4.01 1aurA1 ALA 124 HB3 -0.48 0.02 0.00 -0.04 1.41 0.90 1aurA1 PHE 125 H 0.17 0.49 -0.07 -0.55 8.34 8.37 1aurA1 PHE 125 HA 0.04 0.27 0.87 -0.75 4.62 5.05 1aurA1 PHE 125 HB2 0.22 0.06 0.03 -0.04 3.15 3.41 1aurA1 PHE 125 HB3 -0.11 -0.04 0.03 -0.04 3.06 2.89 1aurA1 PHE 125 HD2 0.28 -0.01 -0.00 -0.04 7.28 7.51 1aurA1 PHE 125 HE2 0.22 0.10 -0.04 -0.04 7.38 7.62 1aurA1 PHE 125 HZ 0.17 0.11 -0.16 -0.04 7.32 7.39 1aurA1 ILE 126 H 0.02 0.15 -0.23 -0.55 8.25 7.65 1aurA1 ILE 126 HA -0.06 0.22 0.97 -0.75 4.18 4.55 1aurA1 ILE 126 HB -0.58 0.17 0.25 -0.04 1.89 1.69 1aurA1 ILE 126 HG12 -0.12 -0.01 0.02 -0.04 1.49 1.35 1aurA1 ILE 126 HG13 -0.06 0.06 -0.40 -0.04 1.21 0.77 1aurA1 ILE 126 HG23 -0.26 -0.03 -0.01 -0.04 0.93 0.59 1aurA1 ILE 126 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1aurA1 ASN 127 H -0.02 0.28 0.14 -0.55 8.53 8.38 1aurA1 ASN 127 HA 0.01 0.04 0.14 -0.75 4.76 4.19 1aurA1 ASN 127 HB2 0.13 0.17 0.25 -0.04 2.88 3.39 1aurA1 ASN 127 HB3 0.13 -0.06 -0.02 -0.04 2.79 2.80 1aurA1 ASN 127 HD21 0.28 -0.06 -0.06 -0.04 7.03 7.15 1aurA1 ASN 127 HD22 0.17 0.01 -0.14 -0.04 7.74 7.74 1aurA1 TRP 128 H 0.19 0.37 0.04 -0.55 7.97 8.02 1aurA1 TRP 128 HA -0.06 -0.06 0.50 -0.75 4.62 4.25 1aurA1 TRP 128 HB2 -0.10 0.07 0.16 -0.04 3.23 3.32 1aurA1 TRP 128 HB3 -0.14 0.18 0.11 -0.04 3.23 3.35 1aurA1 TRP 128 HD1 -0.11 0.18 -0.34 -0.04 7.22 6.90 1aurA1 TRP 128 HE1 -0.08 0.47 -0.29 -0.04 10.20 10.27 1aurA1 TRP 128 HE3 -0.05 0.01 -0.00 -0.04 7.59 7.51 1aurA1 TRP 128 HZ2 -0.05 0.01 0.02 -0.04 7.44 7.38 1aurA1 TRP 128 HZ3 -0.03 0.02 0.03 -0.04 7.13 7.11 1aurA1 TRP 128 HH2 -0.03 -0.02 -0.02 -0.04 7.19 7.07 1aurA1 GLN 129 H -1.05 0.04 0.22 -0.55 8.47 7.14 1aurA1 GLN 129 HA -0.23 0.18 0.71 -0.75 4.36 4.27 1aurA1 GLN 129 HB2 -0.45 -0.03 0.08 -0.04 2.15 1.72 1aurA1 GLN 129 HB3 -0.26 -0.06 0.13 -0.04 2.02 1.79 1aurA1 GLN 129 HG2 -0.20 0.16 -0.05 -0.04 2.40 2.27 1aurA1 GLN 129 HG3 -0.16 -0.07 0.01 -0.04 2.39 2.13 1aurA1 GLN 129 HE21 -0.06 -0.03 -0.07 -0.04 6.97 6.77 1aurA1 GLN 129 HE22 -0.08 0.05 -0.09 -0.04 7.69 7.53 1aurA1 GLY 130 H -2.02 0.03 -0.06 -0.55 8.43 5.83 1aurA1 GLY 130 HA2 -0.21 0.13 0.72 -0.51 4.01 4.14 1aurA1 GLY 130 HA3 -0.21 0.01 0.34 -0.51 4.01 3.64 1aurA1 PRO 131 HA 0.09 0.17 0.61 -0.51 4.44 4.80 1aurA1 PRO 131 HB2 0.06 -0.13 -0.09 -0.04 2.28 2.08 1aurA1 PRO 131 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1aurA1 PRO 131 HG2 0.04 -0.03 0.07 -0.04 2.03 2.08 1aurA1 PRO 131 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1aurA1 PRO 131 HD2 0.15 0.04 0.20 -0.04 3.68 4.02 1aurA1 PRO 131 HD3 0.02 0.08 0.19 -0.04 3.65 3.91 1aurA1 LEU 132 H 0.01 0.35 0.14 -0.55 8.37 8.33 1aurA1 LEU 132 HA -0.19 0.22 0.13 -0.75 4.35 3.76 1aurA1 LEU 132 HB2 -0.11 0.03 -0.13 -0.04 1.64 1.40 1aurA1 LEU 132 HB3 -0.15 0.00 -0.07 -0.04 1.64 1.38 1aurA1 LEU 132 HG -0.39 0.03 0.18 -0.04 1.64 1.41 1aurA1 LEU 132 HD13 -0.78 -0.01 0.06 -0.04 0.93 0.16 1aurA1 LEU 132 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.38 1aurA1 GLY 133 H -0.50 0.62 0.28 -0.55 8.43 8.28 1aurA1 GLY 133 HA2 -0.39 0.25 0.65 -0.51 4.01 4.01 1aurA1 GLY 133 HA3 -1.38 -0.05 0.16 -0.51 4.01 2.23 1aurA1 GLY 134 H -0.35 0.14 0.10 -0.55 8.43 7.77 1aurA1 GLY 134 HA2 0.29 0.35 0.49 -0.51 4.01 4.63 1aurA1 GLY 134 HA3 0.60 -0.01 0.18 -0.51 4.01 4.27 1aurA1 VAL 135 H 0.26 0.63 0.31 -0.55 8.24 8.88 1aurA1 VAL 135 HA -0.07 0.29 0.74 -0.75 4.13 4.33 1aurA1 VAL 135 HB 0.25 0.05 0.13 -0.04 2.12 2.52 1aurA1 VAL 135 HG13 -0.16 -0.03 -0.21 -0.04 0.97 0.53 1aurA1 VAL 135 HG23 -0.13 0.00 -0.04 -0.04 0.95 0.74 1aurA1 ILE 136 H -0.23 0.65 0.27 -0.55 8.25 8.40 1aurA1 ILE 136 HA -0.35 0.25 0.82 -0.75 4.18 4.15 1aurA1 ILE 136 HB -0.45 -0.05 0.12 -0.04 1.89 1.46 1aurA1 ILE 136 HG12 -0.40 -0.02 -0.03 -0.04 1.49 1.00 1aurA1 ILE 136 HG13 -0.22 0.06 -0.32 -0.04 1.21 0.68 1aurA1 ILE 136 HG23 -0.33 -0.04 -0.16 -0.04 0.93 0.36 1aurA1 ILE 136 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 1aurA1 ALA 137 H -0.20 0.63 0.21 -0.55 8.40 8.51 1aurA1 ALA 137 HA -0.33 0.19 1.06 -0.75 4.34 4.51 1aurA1 ALA 137 HB3 -0.32 0.00 -0.01 -0.04 1.41 1.03 1aurA1 LEU 138 H -0.14 0.73 0.28 -0.55 8.37 8.69 1aurA1 LEU 138 HA -0.02 0.13 0.84 -0.75 4.35 4.55 1aurA1 LEU 138 HB2 0.13 0.04 -0.01 -0.04 1.64 1.76 1aurA1 LEU 138 HB3 0.43 -0.03 -0.06 -0.04 1.64 1.94 1aurA1 LEU 138 HG 0.06 0.01 -0.08 -0.04 1.64 1.59 1aurA1 LEU 138 HD13 -0.15 -0.00 -0.27 -0.04 0.93 0.47 1aurA1 LEU 138 HD23 0.32 -0.00 -0.13 -0.04 0.89 1.04 1aurA1 SER 139 H -0.13 0.79 0.36 -0.55 8.46 8.93 1aurA1 SER 139 HA -0.95 0.04 0.51 -0.75 4.49 3.34 1aurA1 SER 139 HB2 -0.75 -0.01 -0.05 -0.04 3.95 3.10 1aurA1 SER 139 HB3 -0.39 -0.05 0.22 -0.04 3.93 3.67 1aurA1 THR 140 H 0.28 0.22 0.04 -0.55 8.28 8.27 1aurA1 THR 140 HA 0.26 0.10 0.72 -0.75 4.39 4.72 1aurA1 THR 140 HB -0.00 0.11 -0.29 -0.04 4.32 4.09 1aurA1 THR 140 HG23 0.14 0.01 -0.31 -0.04 1.22 1.02 1aurA1 TYR 141 H 0.36 0.33 0.10 -0.55 8.29 8.52 1aurA1 TYR 141 HA 0.13 0.17 0.13 -0.75 4.56 4.24 1aurA1 TYR 141 HB2 0.03 0.04 0.00 -0.04 3.06 3.09 1aurA1 TYR 141 HB3 0.12 0.10 -0.30 -0.04 2.98 2.86 1aurA1 TYR 141 HD2 0.07 -0.06 -0.17 -0.04 7.15 6.95 1aurA1 TYR 141 HE2 0.08 0.01 -0.06 -0.04 6.85 6.84 1aurA1 ALA 142 H -0.15 0.23 -0.05 -0.55 8.40 7.89 1aurA1 ALA 142 HA -0.38 0.25 0.85 -0.75 4.34 4.30 1aurA1 ALA 142 HB3 -1.32 0.04 0.01 -0.04 1.41 0.09 1aurA1 PRO 143 HA -0.06 0.13 0.50 -0.51 4.44 4.49 1aurA1 PRO 143 HB2 -0.12 0.04 0.06 -0.04 2.28 2.21 1aurA1 PRO 143 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 1aurA1 PRO 143 HG2 -0.35 0.06 -0.05 -0.04 2.03 1.66 1aurA1 PRO 143 HG3 -0.43 0.02 -0.02 -0.04 2.03 1.57 1aurA1 PRO 143 HD2 -0.52 0.21 0.26 -0.04 3.68 3.59 1aurA1 PRO 143 HD3 -1.67 0.06 -0.21 -0.04 3.65 1.79 1aurA1 THR 144 H -0.15 -0.03 -0.67 -0.55 8.28 6.88 1aurA1 THR 144 HA 0.03 0.25 0.85 -0.75 4.39 4.76 1aurA1 THR 144 HB 0.20 0.03 0.11 -0.04 4.32 4.62 1aurA1 THR 144 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.92 1aurA1 PHE 145 H -0.02 0.33 -0.10 -0.55 8.34 8.00 1aurA1 PHE 145 HA -0.23 0.16 0.82 -0.75 4.62 4.62 1aurA1 PHE 145 HB2 -0.26 0.07 0.12 -0.04 3.15 3.04 1aurA1 PHE 145 HB3 -0.84 0.02 -0.09 -0.04 3.06 2.11 1aurA1 PHE 145 HD2 -0.21 -0.01 -0.26 -0.04 7.28 6.76 1aurA1 PHE 145 HE2 -0.25 0.06 -0.22 -0.04 7.38 6.93 1aurA1 PHE 145 HZ 0.06 0.07 -0.10 -0.04 7.32 7.31 1aurA1 GLY 146 H -0.22 0.30 0.16 -0.55 8.43 8.13 1aurA1 GLY 146 HA2 -0.05 0.13 0.26 -0.51 4.01 3.83 1aurA1 GLY 146 HA3 -0.02 0.02 0.38 -0.51 4.01 3.89 1aurA1 ASP 147 H 0.08 0.15 0.13 -0.55 8.40 8.21 1aurA1 ASP 147 HA 0.08 0.13 0.21 -0.75 4.63 4.30 1aurA1 ASP 147 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1aurA1 ASP 147 HB3 0.01 0.06 0.11 -0.04 2.70 2.85 1aurA1 GLU 148 H -0.03 -0.04 -0.58 -0.55 8.60 7.41 1aurA1 GLU 148 HA -0.03 0.18 0.68 -0.75 4.29 4.36 1aurA1 GLU 148 HB2 -0.03 -0.03 -0.12 -0.04 2.09 1.87 1aurA1 GLU 148 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 1aurA1 GLU 148 HG2 -0.01 -0.06 -0.15 -0.04 2.34 2.08 1aurA1 GLU 148 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1aurA1 LEU 149 H -0.12 0.54 0.01 -0.55 8.37 8.25 1aurA1 LEU 149 HA -0.13 0.01 0.57 -0.75 4.35 4.05 1aurA1 LEU 149 HB2 -0.30 -0.20 0.20 -0.04 1.64 1.31 1aurA1 LEU 149 HB3 -0.30 0.07 0.17 -0.04 1.64 1.54 1aurA1 LEU 149 HG -0.30 0.06 -0.25 -0.04 1.64 1.11 1aurA1 LEU 149 HD13 -0.36 0.01 -0.03 -0.04 0.93 0.51 1aurA1 LEU 149 HD23 -0.92 -0.01 -0.10 -0.04 0.89 -0.18 1aurA1 GLU 150 H -0.10 0.22 0.24 -0.55 8.60 8.41 1aurA1 GLU 150 HA -0.08 0.15 0.59 -0.75 4.29 4.19 1aurA1 GLU 150 HB2 -0.05 -0.03 -0.16 -0.04 2.09 1.80 1aurA1 GLU 150 HB3 -0.05 0.01 0.02 -0.04 1.99 1.92 1aurA1 GLU 150 HG2 -0.06 0.12 -0.47 -0.04 2.34 1.89 1aurA1 GLU 150 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.25 1aurA1 LEU 151 H -0.06 0.19 0.10 -0.55 8.37 8.04 1aurA1 LEU 151 HA -0.02 0.17 0.51 -0.75 4.35 4.26 1aurA1 LEU 151 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 1aurA1 LEU 151 HB3 0.04 0.03 -0.07 -0.04 1.64 1.60 1aurA1 LEU 151 HG -0.12 -0.07 -0.09 -0.04 1.64 1.32 1aurA1 LEU 151 HD13 -0.07 0.05 -0.11 -0.04 0.93 0.76 1aurA1 LEU 151 HD23 -0.05 0.00 -0.17 -0.04 0.89 0.64 1aurA1 SER 152 H -0.01 0.20 0.18 -0.55 8.46 8.28 1aurA1 SER 152 HA -0.02 0.12 0.71 -0.75 4.49 4.54 1aurA1 SER 152 HB2 -0.04 -0.04 0.19 -0.04 3.95 4.02 1aurA1 SER 152 HB3 -0.04 0.13 0.16 -0.04 3.93 4.15 1aurA1 ALA 153 H -0.02 0.14 0.14 -0.55 8.40 8.11 1aurA1 ALA 153 HA -0.00 0.14 0.46 -0.75 4.34 4.19 1aurA1 ALA 153 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1aurA1 SER 154 H -0.02 0.03 -0.20 -0.55 8.46 7.72 1aurA1 SER 154 HA 0.01 0.12 0.57 -0.75 4.49 4.44 1aurA1 SER 154 HB2 -0.02 0.19 -0.11 -0.04 3.95 3.97 1aurA1 SER 154 HB3 -0.04 -0.07 0.05 -0.04 3.93 3.83 1aurA1 GLN 155 H 0.02 -0.02 -0.22 -0.55 8.47 7.70 1aurA1 GLN 155 HA 0.06 0.14 0.19 -0.75 4.36 4.00 1aurA1 GLN 155 HB2 0.06 -0.15 0.13 -0.04 2.15 2.15 1aurA1 GLN 155 HB3 0.21 0.00 -0.03 -0.04 2.02 2.17 1aurA1 GLN 155 HG2 0.04 0.16 0.16 -0.04 2.40 2.71 1aurA1 GLN 155 HG3 0.03 0.11 0.05 -0.04 2.39 2.54 1aurA1 GLN 155 HE21 -0.02 0.07 -0.30 -0.04 6.97 6.67 1aurA1 GLN 155 HE22 0.01 0.23 -0.41 -0.04 7.69 7.48 1aurA1 GLN 156 H 0.06 0.25 -0.43 -0.55 8.47 7.81 1aurA1 GLN 156 HA 0.10 0.07 0.50 -0.75 4.36 4.27 1aurA1 GLN 156 HB2 0.03 0.04 0.05 -0.04 2.15 2.23 1aurA1 GLN 156 HB3 0.03 0.00 -0.06 -0.04 2.02 1.96 1aurA1 GLN 156 HG2 0.00 0.12 0.01 -0.04 2.40 2.49 1aurA1 GLN 156 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.26 1aurA1 GLN 156 HE21 -0.01 -0.13 -0.10 -0.04 6.97 6.69 1aurA1 GLN 156 HE22 -0.01 0.12 -0.35 -0.04 7.69 7.41 1aurA1 ARG 157 H 0.07 0.40 -0.44 -0.55 8.46 7.93 1aurA1 ARG 157 HA 0.06 0.02 0.18 -0.75 4.34 3.84 1aurA1 ARG 157 HB2 0.04 0.17 0.13 -0.04 1.90 2.20 1aurA1 ARG 157 HB3 0.03 -0.08 0.14 -0.04 1.80 1.84 1aurA1 ARG 157 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.54 1aurA1 ARG 157 HG3 0.03 0.48 0.20 -0.04 1.67 2.33 1aurA1 ARG 157 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1aurA1 ARG 157 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 1aurA1 ILE 158 H 0.13 0.19 -0.52 -0.55 8.25 7.50 1aurA1 ILE 158 HA 0.06 0.17 0.48 -0.75 4.18 4.14 1aurA1 ILE 158 HB 0.10 0.10 0.07 -0.04 1.89 2.11 1aurA1 ILE 158 HG12 -0.01 -0.07 -0.11 -0.04 1.49 1.26 1aurA1 ILE 158 HG13 0.05 0.05 -0.08 -0.04 1.21 1.19 1aurA1 ILE 158 HG23 -0.09 -0.02 -0.22 -0.04 0.93 0.55 1aurA1 ILE 158 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 1aurA1 PRO 159 HA 0.28 0.30 0.78 -0.51 4.44 5.28 1aurA1 PRO 159 HB2 0.52 -0.10 0.04 -0.04 2.28 2.70 1aurA1 PRO 159 HB3 0.20 -0.03 0.16 -0.04 2.02 2.30 1aurA1 PRO 159 HG2 0.26 -0.05 0.13 -0.04 2.03 2.32 1aurA1 PRO 159 HG3 0.02 0.03 0.15 -0.04 2.03 2.20 1aurA1 PRO 159 HD2 0.08 0.08 0.08 -0.04 3.68 3.88 1aurA1 PRO 159 HD3 0.07 0.31 0.34 -0.04 3.65 4.32 1aurA1 ALA 160 H 0.42 0.45 0.33 -0.55 8.40 9.05 1aurA1 ALA 160 HA 0.24 0.18 0.99 -0.75 4.34 4.99 1aurA1 ALA 160 HB3 0.34 -0.00 -0.10 -0.04 1.41 1.60 1aurA1 LEU 161 H -0.31 0.83 0.45 -0.55 8.37 8.79 1aurA1 LEU 161 HA -0.28 0.11 0.91 -0.75 4.35 4.34 1aurA1 LEU 161 HB2 -2.46 0.07 0.04 -0.04 1.64 -0.75 1aurA1 LEU 161 HB3 -1.10 -0.04 0.20 -0.04 1.64 0.66 1aurA1 LEU 161 HG -0.37 -0.04 -0.19 -0.04 1.64 1.00 1aurA1 LEU 161 HD13 -0.46 0.01 -0.03 -0.04 0.93 0.42 1aurA1 LEU 161 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.35 1aurA1 CYS 162 H -0.02 0.63 0.28 -0.55 8.50 8.84 1aurA1 CYS 162 HA 0.08 0.17 1.06 -0.75 4.58 5.13 1aurA1 CYS 162 HB2 0.46 0.14 0.12 -0.04 2.97 3.64 1aurA1 CYS 162 HB3 0.56 -0.06 -0.04 -0.04 2.97 3.39 1aurA1 LEU 163 H -0.04 0.69 0.42 -0.55 8.37 8.90 1aurA1 LEU 163 HA -0.44 0.42 1.20 -0.75 4.35 4.77 1aurA1 LEU 163 HB2 -0.02 -0.11 0.07 -0.04 1.64 1.54 1aurA1 LEU 163 HB3 0.15 -0.02 0.08 -0.04 1.64 1.81 1aurA1 LEU 163 HG -0.13 -0.12 -0.70 -0.04 1.64 0.65 1aurA1 LEU 163 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.64 1aurA1 LEU 163 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1aurA1 HIS 164 H -0.23 0.54 0.42 -0.55 8.41 8.58 1aurA1 HIS 164 HA -0.01 -0.02 0.84 -0.75 4.63 4.68 1aurA1 HIS 164 HB2 -0.45 0.02 -0.24 -0.04 3.26 2.56 1aurA1 HIS 164 HB3 -0.07 0.03 -0.05 -0.04 3.20 3.06 1aurA1 HIS 164 HD2 0.10 0.20 0.15 -0.04 6.97 7.38 1aurA1 HIS 164 HE1 0.17 0.20 -0.04 -0.04 7.75 8.03 1aurA1 GLY 165 H -0.02 0.14 0.24 -0.55 8.43 8.24 1aurA1 GLY 165 HA2 0.11 0.22 1.06 -0.51 4.01 4.90 1aurA1 GLY 165 HA3 0.12 0.18 0.35 -0.51 4.01 4.14 1aurA1 GLN 166 H -0.02 0.52 0.43 -0.55 8.47 8.86 1aurA1 GLN 166 HA -0.10 0.06 0.61 -0.75 4.36 4.18 1aurA1 GLN 166 HB2 -0.72 -0.06 0.22 -0.04 2.15 1.55 1aurA1 GLN 166 HB3 -0.67 0.03 0.09 -0.04 2.02 1.43 1aurA1 GLN 166 HG2 -0.11 0.02 0.03 -0.04 2.40 2.29 1aurA1 GLN 166 HG3 -0.09 -0.00 -0.02 -0.04 2.39 2.23 1aurA1 GLN 166 HE21 0.03 0.03 -0.10 -0.04 6.97 6.90 1aurA1 GLN 166 HE22 -0.04 -0.00 -0.26 -0.04 7.69 7.35 1aurA1 TYR 167 H 0.03 0.53 -0.03 -0.55 8.29 8.28 1aurA1 TYR 167 HA 0.07 0.22 0.37 -0.75 4.56 4.47 1aurA1 TYR 167 HB2 0.06 -0.04 -0.25 -0.04 3.06 2.80 1aurA1 TYR 167 HB3 0.05 0.01 0.07 -0.04 2.98 3.07 1aurA1 TYR 167 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.07 1aurA1 TYR 167 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1aurA1 ASP 168 H 0.13 0.31 -0.34 -0.55 8.40 7.94 1aurA1 ASP 168 HA 0.16 -0.10 0.58 -0.75 4.63 4.51 1aurA1 ASP 168 HB2 0.21 0.03 0.08 -0.04 2.71 2.98 1aurA1 ASP 168 HB3 0.24 0.14 0.14 -0.04 2.70 3.18 1aurA1 ASP 169 H 0.08 0.12 0.21 -0.55 8.40 8.26 1aurA1 ASP 169 HA 0.04 0.24 0.68 -0.75 4.63 4.83 1aurA1 ASP 169 HB2 0.03 -0.01 0.06 -0.04 2.71 2.76 1aurA1 ASP 169 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 1aurA1 VAL 170 H -0.04 -0.09 -0.19 -0.55 8.24 7.36 1aurA1 VAL 170 HA -0.09 0.27 0.88 -0.75 4.13 4.44 1aurA1 VAL 170 HB -0.48 -0.09 0.09 -0.04 2.12 1.60 1aurA1 VAL 170 HG13 -0.27 0.02 -0.10 -0.04 0.97 0.58 1aurA1 VAL 170 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.80 1aurA1 VAL 171 H -0.06 0.04 -0.07 -0.55 8.24 7.60 1aurA1 VAL 171 HA -0.13 0.19 0.55 -0.75 4.13 3.99 1aurA1 VAL 171 HB 0.16 -0.04 -0.00 -0.04 2.12 2.20 1aurA1 VAL 171 HG13 0.06 0.01 -0.31 -0.04 0.97 0.69 1aurA1 VAL 171 HG23 -0.07 -0.00 -0.11 -0.04 0.95 0.72 1aurA1 GLN 172 H -0.05 0.17 -0.07 -0.55 8.47 7.98 1aurA1 GLN 172 HA 0.05 0.31 0.37 -0.75 4.36 4.33 1aurA1 GLN 172 HB2 -0.04 -0.13 0.10 -0.04 2.15 2.03 1aurA1 GLN 172 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1aurA1 GLN 172 HG2 -0.03 0.01 -0.05 -0.04 2.40 2.29 1aurA1 GLN 172 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 1aurA1 GLN 172 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1aurA1 GLN 172 HE22 -0.01 0.06 -0.16 -0.04 7.69 7.54 1aurA1 ASN 173 H 0.04 0.28 0.22 -0.55 8.53 8.53 1aurA1 ASN 173 HA -0.41 0.07 0.47 -0.75 4.76 4.13 1aurA1 ASN 173 HB2 0.05 0.17 0.27 -0.04 2.88 3.33 1aurA1 ASN 173 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.90 1aurA1 ASN 173 HD21 0.34 0.02 -0.07 -0.04 7.03 7.28 1aurA1 ASN 173 HD22 -0.01 -0.02 -0.25 -0.04 7.74 7.43 1aurA1 ALA 174 H -0.06 0.04 -0.43 -0.55 8.40 7.41 1aurA1 ALA 174 HA -0.11 0.08 0.03 -0.75 4.34 3.58 1aurA1 ALA 174 HB3 -0.05 0.02 0.03 -0.04 1.41 1.36 1aurA1 MET 175 H -0.06 0.10 -0.08 -0.55 8.47 7.88 1aurA1 MET 175 HA 0.01 0.05 0.56 -0.75 4.52 4.39 1aurA1 MET 175 HB2 -0.07 0.11 0.03 -0.04 2.15 2.18 1aurA1 MET 175 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1aurA1 MET 175 HG2 -0.04 0.05 0.03 -0.04 2.63 2.63 1aurA1 MET 175 HG3 -0.05 -0.07 0.04 -0.04 2.56 2.44 1aurA1 MET 175 HE3 -0.53 0.03 0.02 -0.04 2.10 1.57 1aurA1 GLY 176 H -0.14 0.43 -0.19 -0.55 8.43 7.99 1aurA1 GLY 176 HA2 0.29 0.20 0.44 -0.51 4.01 4.42 1aurA1 GLY 176 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 1aurA1 ARG 177 H -0.15 0.53 -0.20 -0.55 8.46 8.09 1aurA1 ARG 177 HA -0.82 -0.01 0.11 -0.75 4.34 2.86 1aurA1 ARG 177 HB2 -0.45 0.06 -0.01 -0.04 1.90 1.45 1aurA1 ARG 177 HB3 -0.27 0.13 0.09 -0.04 1.80 1.71 1aurA1 ARG 177 HG2 -0.44 -0.03 -0.06 -0.04 1.67 1.10 1aurA1 ARG 177 HG3 -0.41 -0.00 -0.06 -0.04 1.67 1.15 1aurA1 ARG 177 HD2 -1.32 -0.01 -0.03 -0.04 3.22 1.81 1aurA1 ARG 177 HD3 -2.65 -0.02 -0.08 -0.04 3.22 0.43 1aurA1 SER 178 H -0.08 0.49 -0.10 -0.55 8.46 8.22 1aurA1 SER 178 HA -0.12 -0.01 0.27 -0.75 4.49 3.88 1aurA1 SER 178 HB2 -0.04 0.03 0.13 -0.04 3.95 4.02 1aurA1 SER 178 HB3 0.03 0.07 0.19 -0.04 3.93 4.18 1aurA1 ALA 179 H 0.01 0.46 -0.17 -0.55 8.40 8.16 1aurA1 ALA 179 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1aurA1 ALA 179 HB3 -0.47 0.00 0.04 -0.04 1.41 0.93 1aurA1 PHE 180 H 0.15 0.38 -0.17 -0.55 8.34 8.14 1aurA1 PHE 180 HA 0.03 0.04 0.29 -0.75 4.62 4.22 1aurA1 PHE 180 HB2 0.18 -0.03 -0.04 -0.04 3.15 3.22 1aurA1 PHE 180 HB3 -0.25 0.14 0.08 -0.04 3.06 2.99 1aurA1 PHE 180 HD2 -0.05 0.03 -0.19 -0.04 7.28 7.02 1aurA1 PHE 180 HE2 -0.01 -0.01 -0.32 -0.04 7.38 7.01 1aurA1 PHE 180 HZ 0.04 0.04 -0.07 -0.04 7.32 7.28 1aurA1 GLU 181 H -0.01 0.60 -0.06 -0.55 8.60 8.59 1aurA1 GLU 181 HA -0.32 0.00 0.48 -0.75 4.29 3.70 1aurA1 GLU 181 HB2 -0.19 0.08 0.07 -0.04 2.09 2.00 1aurA1 GLU 181 HB3 -0.18 -0.04 -0.09 -0.04 1.99 1.64 1aurA1 GLU 181 HG2 -0.04 0.16 -0.01 -0.04 2.34 2.41 1aurA1 GLU 181 HG3 -0.12 -0.06 -0.07 -0.04 2.34 2.06 1aurA1 HIS 182 H -0.14 0.63 -0.03 -0.55 8.41 8.32 1aurA1 HIS 182 HA -0.12 -0.02 0.49 -0.75 4.63 4.23 1aurA1 HIS 182 HB2 0.03 0.16 0.13 -0.04 3.26 3.55 1aurA1 HIS 182 HB3 -0.08 0.01 -0.12 -0.04 3.20 2.96 1aurA1 HIS 182 HD2 0.06 -0.03 -0.22 -0.04 6.97 6.74 1aurA1 HIS 182 HE1 -0.03 -0.14 -0.22 -0.04 7.75 7.32 1aurA1 LEU 183 H -0.15 0.32 -0.45 -0.55 8.37 7.54 1aurA1 LEU 183 HA -0.24 0.13 0.56 -0.75 4.35 4.05 1aurA1 LEU 183 HB2 -0.23 0.07 -0.07 -0.04 1.64 1.37 1aurA1 LEU 183 HB3 -0.28 0.02 -0.07 -0.04 1.64 1.27 1aurA1 LEU 183 HG -0.19 0.00 -0.09 -0.04 1.64 1.33 1aurA1 LEU 183 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.56 1aurA1 LEU 183 HD23 -1.07 0.01 -0.10 -0.04 0.89 -0.30 1aurA1 LYS 184 H -0.36 0.44 0.04 -0.55 8.42 7.98 1aurA1 LYS 184 HA -0.24 0.19 0.61 -0.75 4.32 4.12 1aurA1 LYS 184 HB2 -0.89 0.05 0.14 -0.04 1.87 1.13 1aurA1 LYS 184 HB3 -0.38 -0.03 0.30 -0.04 1.79 1.64 1aurA1 LYS 184 HG2 -0.19 -0.09 0.01 -0.04 1.46 1.15 1aurA1 LYS 184 HG3 -0.16 0.00 -0.04 -0.04 1.46 1.22 1aurA1 LYS 184 HD2 -0.14 0.11 0.11 -0.04 1.69 1.73 1aurA1 LYS 184 HD3 -0.38 -0.01 0.04 -0.04 1.68 1.30 1aurA1 LYS 184 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 1aurA1 LYS 184 HE3 0.08 0.02 0.05 -0.04 2.99 3.11 1aurA1 SER 185 H -0.18 0.83 0.01 -0.55 8.46 8.57 1aurA1 SER 185 HA -0.10 -0.05 0.06 -0.75 4.49 3.65 1aurA1 SER 185 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 1aurA1 SER 185 HB3 -0.11 -0.12 0.05 -0.04 3.93 3.71 1aurA1 ARG 186 H -0.12 0.19 -1.26 -0.55 8.46 6.71 1aurA1 ARG 186 HA -0.07 0.12 0.64 -0.75 4.34 4.28 1aurA1 ARG 186 HB2 -0.13 0.13 0.08 -0.04 1.90 1.94 1aurA1 ARG 186 HB3 -0.10 -0.05 0.11 -0.04 1.80 1.72 1aurA1 ARG 186 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.54 1aurA1 ARG 186 HG3 -0.07 -0.05 -0.19 -0.04 1.67 1.32 1aurA1 ARG 186 HD2 -0.14 -0.11 -0.07 -0.04 3.22 2.85 1aurA1 ARG 186 HD3 -0.09 0.12 -0.00 -0.04 3.22 3.20 1aurA1 GLY 187 H -0.07 0.51 -0.01 -0.55 8.43 8.31 1aurA1 GLY 187 HA2 -0.03 -0.06 0.29 -0.51 4.01 3.70 1aurA1 GLY 187 HA3 -0.02 0.05 0.56 -0.51 4.01 4.08 1aurA1 VAL 188 H -0.07 0.45 -0.01 -0.55 8.24 8.06 1aurA1 VAL 188 HA 0.05 0.27 0.40 -0.75 4.13 4.09 1aurA1 VAL 188 HB -0.10 -0.11 -0.07 -0.04 2.12 1.79 1aurA1 VAL 188 HG13 0.11 0.04 -0.10 -0.04 0.97 0.98 1aurA1 VAL 188 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.83 1aurA1 THR 189 H 0.09 0.27 0.14 -0.55 8.28 8.23 1aurA1 THR 189 HA 0.09 0.04 0.78 -0.75 4.39 4.55 1aurA1 THR 189 HB 0.15 0.02 0.19 -0.04 4.32 4.63 1aurA1 THR 189 HG23 0.14 -0.03 -0.04 -0.04 1.22 1.26 1aurA1 VAL 190 H 0.13 0.26 0.07 -0.55 8.24 8.14 1aurA1 VAL 190 HA 0.25 0.34 0.95 -0.75 4.13 4.92 1aurA1 VAL 190 HB 0.02 0.06 -0.46 -0.04 2.12 1.70 1aurA1 VAL 190 HG13 -0.26 0.02 -0.02 -0.04 0.97 0.66 1aurA1 VAL 190 HG23 0.23 -0.03 -0.12 -0.04 0.95 1.00 1aurA1 THR 191 H 0.25 0.52 0.34 -0.55 8.28 8.85 1aurA1 THR 191 HA 0.33 0.14 0.83 -0.75 4.39 4.94 1aurA1 THR 191 HB 0.05 -0.07 0.14 -0.04 4.32 4.39 1aurA1 THR 191 HG23 0.11 -0.00 -0.14 -0.04 1.22 1.15 1aurA1 TRP 192 H 0.21 0.20 0.14 -0.55 7.97 7.97 1aurA1 TRP 192 HA -0.22 0.30 0.96 -0.75 4.62 4.92 1aurA1 TRP 192 HB2 -1.56 0.02 -0.10 -0.04 3.23 1.55 1aurA1 TRP 192 HB3 -0.49 -0.01 0.10 -0.04 3.23 2.79 1aurA1 TRP 192 HD1 -0.23 -0.01 -0.15 -0.04 7.22 6.79 1aurA1 TRP 192 HE1 -0.16 -0.05 -0.14 -0.04 10.20 9.81 1aurA1 TRP 192 HE3 -0.29 0.06 -0.13 -0.04 7.59 7.18 1aurA1 TRP 192 HZ2 -0.13 -0.06 -0.10 -0.04 7.44 7.11 1aurA1 TRP 192 HZ3 0.04 0.03 -0.34 -0.04 7.13 6.82 1aurA1 TRP 192 HH2 -0.23 -0.05 -0.10 -0.04 7.19 6.77 1aurA1 GLN 193 H -0.74 0.74 0.42 -0.55 8.47 8.34 1aurA1 GLN 193 HA -0.48 0.14 0.76 -0.75 4.36 4.02 1aurA1 GLN 193 HB2 -0.25 -0.09 0.08 -0.04 2.15 1.86 1aurA1 GLN 193 HB3 -0.50 0.01 0.02 -0.04 2.02 1.51 1aurA1 GLN 193 HG2 -0.14 0.05 -0.78 -0.04 2.40 1.49 1aurA1 GLN 193 HG3 -0.08 -0.02 -0.17 -0.04 2.39 2.08 1aurA1 GLN 193 HE21 -0.08 -0.02 0.03 -0.04 6.97 6.86 1aurA1 GLN 193 HE22 -0.26 0.01 0.15 -0.04 7.69 7.55 1aurA1 GLU 194 H -0.56 0.22 0.16 -0.55 8.60 7.88 1aurA1 GLU 194 HA -0.47 0.29 0.97 -0.75 4.29 4.32 1aurA1 GLU 194 HB2 -0.17 0.00 0.08 -0.04 2.09 1.96 1aurA1 GLU 194 HB3 -0.14 -0.02 -0.04 -0.04 1.99 1.75 1aurA1 GLU 194 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.13 1aurA1 GLU 194 HG3 -0.11 0.01 -0.13 -0.04 2.34 2.06 1aurA1 TYR 195 H -0.02 0.56 0.44 -0.55 8.29 8.72 1aurA1 TYR 195 HA -0.03 0.24 0.64 -0.75 4.56 4.66 1aurA1 TYR 195 HB2 -0.01 -0.08 -0.05 -0.04 3.06 2.87 1aurA1 TYR 195 HB3 -0.00 0.03 0.04 -0.04 2.98 3.01 1aurA1 TYR 195 HD2 -0.07 0.04 -0.09 -0.04 7.15 6.99 1aurA1 TYR 195 HE2 -0.10 0.04 -0.16 -0.04 6.85 6.60 1aurA1 PRO 196 HA 0.28 0.02 0.67 -0.51 4.44 4.89 1aurA1 PRO 196 HB2 0.19 0.05 0.18 -0.04 2.28 2.66 1aurA1 PRO 196 HB3 0.18 0.06 0.13 -0.04 2.02 2.35 1aurA1 PRO 196 HG2 0.11 0.02 0.17 -0.04 2.03 2.29 1aurA1 PRO 196 HG3 0.09 0.09 0.12 -0.04 2.03 2.28 1aurA1 PRO 196 HD2 0.19 0.07 0.17 -0.04 3.68 4.07 1aurA1 PRO 196 HD3 0.08 0.19 0.16 -0.04 3.65 4.04 1aurA1 MET 197 H 0.28 0.24 0.45 -0.55 8.47 8.88 1aurA1 MET 197 HA 0.17 0.16 0.57 -0.75 4.52 4.66 1aurA1 MET 197 HB2 0.09 -0.04 -0.01 -0.04 2.15 2.15 1aurA1 MET 197 HB3 0.12 0.10 -0.49 -0.04 2.03 1.72 1aurA1 MET 197 HG2 0.15 -0.05 -0.14 -0.04 2.63 2.54 1aurA1 MET 197 HG3 0.11 0.26 -0.31 -0.04 2.56 2.57 1aurA1 MET 197 HE3 0.06 0.07 -0.16 -0.04 2.10 2.03 1aurA1 GLY 198 H 0.13 0.15 0.02 -0.55 8.43 8.18 1aurA1 GLY 198 HA2 0.19 0.11 0.35 -0.51 4.01 4.15 1aurA1 GLY 198 HA3 0.16 0.08 0.31 -0.51 4.01 4.04 1aurA1 HIS 199 H 0.22 0.20 0.10 -0.55 8.41 8.39 1aurA1 HIS 199 HA 0.08 0.12 0.67 -0.75 4.63 4.75 1aurA1 HIS 199 HB2 0.07 -0.16 0.20 -0.04 3.26 3.32 1aurA1 HIS 199 HB3 0.11 0.07 0.30 -0.04 3.20 3.63 1aurA1 HIS 199 HD2 0.16 0.03 0.04 -0.04 6.97 7.16 1aurA1 HIS 199 HE1 -0.25 0.31 0.16 -0.04 7.75 7.92 1aurA1 GLU 200 H 0.13 0.44 0.12 -0.55 8.60 8.75 1aurA1 GLU 200 HA 0.05 0.13 0.53 -0.75 4.29 4.25 1aurA1 GLU 200 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 1aurA1 GLU 200 HB3 0.05 0.14 -0.17 -0.04 1.99 1.96 1aurA1 GLU 200 HG2 0.11 -0.28 -0.74 -0.04 2.34 1.38 1aurA1 GLU 200 HG3 0.06 0.06 -0.38 -0.04 2.34 2.03 1aurA1 VAL 201 H -0.09 0.27 0.11 -0.55 8.24 7.97 1aurA1 VAL 201 HA -0.04 0.13 0.77 -0.75 4.13 4.24 1aurA1 VAL 201 HB -0.14 0.02 0.04 -0.04 2.12 1.99 1aurA1 VAL 201 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1aurA1 VAL 201 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.72 1aurA1 LEU 202 H -0.17 0.13 0.07 -0.55 8.37 7.86 1aurA1 LEU 202 HA -0.07 0.32 0.89 -0.75 4.35 4.74 1aurA1 LEU 202 HB2 -0.24 -0.06 0.01 -0.04 1.64 1.30 1aurA1 LEU 202 HB3 -0.09 -0.07 -0.02 -0.04 1.64 1.42 1aurA1 LEU 202 HG -0.03 -0.05 -0.23 -0.04 1.64 1.29 1aurA1 LEU 202 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 1aurA1 LEU 202 HD23 -0.02 0.06 0.05 -0.04 0.89 0.93 1aurA1 PRO 203 HA -0.04 0.11 0.33 -0.51 4.44 4.33 1aurA1 PRO 203 HB2 -0.02 0.02 0.08 -0.04 2.28 2.32 1aurA1 PRO 203 HB3 -0.02 0.11 0.07 -0.04 2.02 2.13 1aurA1 PRO 203 HG2 -0.03 0.10 0.08 -0.04 2.03 2.13 1aurA1 PRO 203 HG3 -0.04 0.09 0.05 -0.04 2.03 2.08 1aurA1 PRO 203 HD2 -0.04 0.12 0.22 -0.04 3.68 3.93 1aurA1 PRO 203 HD3 -0.06 0.22 0.17 -0.04 3.65 3.94 1aurA1 GLN 204 H -0.06 0.14 -0.16 -0.55 8.47 7.84 1aurA1 GLN 204 HA -0.00 0.14 0.40 -0.75 4.36 4.15 1aurA1 GLN 204 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 1aurA1 GLN 204 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 1aurA1 GLN 204 HG2 0.10 0.04 -0.01 -0.04 2.40 2.49 1aurA1 GLN 204 HG3 0.19 0.01 -0.18 -0.04 2.39 2.37 1aurA1 GLN 204 HE21 -0.16 0.05 -0.01 -0.04 6.97 6.81 1aurA1 GLN 204 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 1aurA1 GLU 205 H -0.31 0.06 -0.33 -0.55 8.60 7.47 1aurA1 GLU 205 HA -0.49 0.11 0.44 -0.75 4.29 3.59 1aurA1 GLU 205 HB2 -1.03 -0.05 0.04 -0.04 2.09 1.02 1aurA1 GLU 205 HB3 -0.30 0.22 0.16 -0.04 1.99 2.03 1aurA1 GLU 205 HG2 -0.08 0.06 -0.32 -0.04 2.34 1.96 1aurA1 GLU 205 HG3 -0.24 0.03 -0.05 -0.04 2.34 2.04 1aurA1 ILE 206 H -0.06 0.39 -0.16 -0.55 8.25 7.87 1aurA1 ILE 206 HA 0.08 0.04 0.41 -0.75 4.18 3.95 1aurA1 ILE 206 HB 0.01 0.15 0.10 -0.04 1.89 2.10 1aurA1 ILE 206 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.37 1aurA1 ILE 206 HG13 -0.04 0.10 -0.09 -0.04 1.21 1.15 1aurA1 ILE 206 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1aurA1 ILE 206 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 1aurA1 HIS 207 H 0.12 0.54 -0.08 -0.55 8.41 8.44 1aurA1 HIS 207 HA 0.03 0.06 0.41 -0.75 4.63 4.38 1aurA1 HIS 207 HB2 0.01 0.02 0.08 -0.04 3.26 3.33 1aurA1 HIS 207 HB3 0.02 0.06 0.13 -0.04 3.20 3.37 1aurA1 HIS 207 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.92 1aurA1 HIS 207 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 1aurA1 ASP 208 H 0.19 0.48 -0.26 -0.55 8.40 8.26 1aurA1 ASP 208 HA 0.27 0.05 0.51 -0.75 4.63 4.71 1aurA1 ASP 208 HB2 0.17 0.08 0.09 -0.04 2.71 3.01 1aurA1 ASP 208 HB3 0.16 -0.02 -0.07 -0.04 2.70 2.73 1aurA1 ILE 209 H 0.11 0.42 -0.28 -0.55 8.25 7.95 1aurA1 ILE 209 HA 0.10 0.03 0.48 -0.75 4.18 4.04 1aurA1 ILE 209 HB 0.15 0.14 0.14 -0.04 1.89 2.28 1aurA1 ILE 209 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1aurA1 ILE 209 HG13 0.05 0.12 0.02 -0.04 1.21 1.36 1aurA1 ILE 209 HG23 0.20 -0.01 -0.17 -0.04 0.93 0.91 1aurA1 ILE 209 HD13 0.14 -0.05 -0.15 -0.04 0.88 0.79 1aurA1 GLY 210 H 0.09 0.47 -0.20 -0.55 8.43 8.24 1aurA1 GLY 210 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 1aurA1 GLY 210 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 1aurA1 ALA 211 H 0.05 0.43 -0.23 -0.55 8.40 8.10 1aurA1 ALA 211 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1aurA1 ALA 211 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 1aurA1 TRP 212 H 0.31 0.44 -0.22 -0.55 7.97 7.95 1aurA1 TRP 212 HA 0.03 0.03 0.21 -0.75 4.62 4.14 1aurA1 TRP 212 HB2 0.05 0.01 0.09 -0.04 3.23 3.34 1aurA1 TRP 212 HB3 0.03 0.04 0.12 -0.04 3.23 3.38 1aurA1 TRP 212 HD1 0.07 -0.03 -0.03 -0.04 7.22 7.19 1aurA1 TRP 212 HE1 0.10 0.02 -0.09 -0.04 10.20 10.19 1aurA1 TRP 212 HE3 -0.03 0.02 -0.31 -0.04 7.59 7.24 1aurA1 TRP 212 HZ2 0.13 -0.01 -0.35 -0.04 7.44 7.18 1aurA1 TRP 212 HZ3 0.19 -0.04 -0.22 -0.04 7.13 7.03 1aurA1 TRP 212 HH2 0.17 0.04 -0.16 -0.04 7.19 7.20 1aurA1 LEU 213 H 0.25 0.54 -0.17 -0.55 8.37 8.45 1aurA1 LEU 213 HA -0.24 0.09 0.42 -0.75 4.35 3.87 1aurA1 LEU 213 HB2 0.04 0.10 0.09 -0.04 1.64 1.83 1aurA1 LEU 213 HB3 -0.20 -0.02 -0.12 -0.04 1.64 1.26 1aurA1 LEU 213 HG 0.21 -0.02 -0.06 -0.04 1.64 1.74 1aurA1 LEU 213 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.81 1aurA1 LEU 213 HD23 -0.86 0.00 -0.12 -0.04 0.89 -0.12 1aurA1 ALA 214 H -0.02 0.46 -0.16 -0.55 8.40 8.14 1aurA1 ALA 214 HA -0.07 0.00 0.44 -0.75 4.34 3.96 1aurA1 ALA 214 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 1aurA1 ALA 215 H -0.08 0.45 -0.25 -0.55 8.40 7.97 1aurA1 ALA 215 HA -0.07 -0.00 0.56 -0.75 4.34 4.08 1aurA1 ALA 215 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1aurA1 ARG 216 H -0.33 0.34 -0.22 -0.55 8.46 7.70 1aurA1 ARG 216 HA -0.21 0.07 0.65 -0.75 4.34 4.09 1aurA1 ARG 216 HB2 -0.30 0.02 0.11 -0.04 1.90 1.68 1aurA1 ARG 216 HB3 -0.10 0.06 0.10 -0.04 1.80 1.83 1aurA1 ARG 216 HG2 -1.20 0.32 0.13 -0.04 1.67 0.88 1aurA1 ARG 216 HG3 -1.59 -0.12 -0.04 -0.04 1.67 -0.12 1aurA1 ARG 216 HD2 -1.24 -0.11 -0.02 -0.04 3.22 1.81 1aurA1 ARG 216 HD3 -0.42 0.14 0.08 -0.04 3.22 2.98 1aurA1 LEU 217 H -0.13 0.36 -0.11 -0.55 8.37 7.95 1aurA1 LEU 217 HA 0.01 0.11 0.66 -0.75 4.35 4.38 1aurA1 LEU 217 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 1aurA1 LEU 217 HB3 -0.02 -0.10 -0.01 -0.04 1.64 1.46 1aurA1 LEU 217 HG -0.19 0.14 -0.10 -0.04 1.64 1.46 1aurA1 LEU 217 HD13 -0.05 -0.05 -0.11 -0.04 0.93 0.68 1aurA1 LEU 217 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 1aurA1 GLY 218 H -0.06 0.24 -0.43 -0.55 8.43 7.63 1aurA1 GLY 218 HA2 -0.02 -0.00 -0.00 -0.51 4.01 3.48 1aurA1 GLY 218 HA3 -0.03 0.04 0.17 -0.51 4.01 3.68