============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 4 0.900 28.120 16.897 53.304 -99.200 -91.000 HIS 8 0.900 35.621 23.894 45.726 -99.200 -91.000 TRP 19 1.040 32.866 39.077 66.928 -99.200 -91.000 TRP6 19 1.020 34.877 38.936 68.192 -99.200 -91.000 PHE 29 1.000 39.881 40.662 70.805 -99.200 -91.000 HIS 31 0.900 41.059 41.774 60.257 -99.200 -91.000 PHE 44 1.000 30.729 21.366 59.926 -99.200 -91.000 TYR 56 0.840 37.734 37.488 48.032 -99.200 -91.000 PHE 58 1.000 45.682 39.142 50.758 -99.200 -91.000 PHE 63 1.000 48.893 34.512 52.385 -99.200 -91.000 TRP 65 1.040 50.842 34.874 63.119 -99.200 -91.000 TRP6 65 1.020 52.925 34.187 64.021 -99.200 -91.000 HIS 75 0.900 52.644 17.494 56.390 -99.200 -91.000 HIS 77 0.900 44.938 19.123 62.516 -99.200 -91.000 PHE 90 1.000 51.027 37.626 47.559 -99.200 -91.000 TYR 119 0.840 40.241 34.413 42.958 -99.200 -91.000 TRP 123 1.040 44.587 37.759 38.238 -99.200 -91.000 TRP6 123 1.020 44.702 35.597 39.205 -99.200 -91.000 HIS 154 0.900 43.516 26.354 29.535 -99.200 -91.000 HIS 158 0.900 42.455 23.321 35.801 -99.200 -91.000 HIS 173 0.900 21.737 40.131 51.402 -99.200 -91.000 PHE 178 1.000 35.711 33.599 47.077 -99.200 -91.000 TRP 181 1.040 34.451 29.311 34.311 -99.200 -91.000 TRP6 181 1.020 34.058 30.015 32.078 -99.200 -91.000 TYR 185 0.840 25.256 25.683 35.814 -99.200 -91.000 TYR 189 0.840 23.310 29.720 54.542 -99.200 -91.000 PHE 190 1.000 24.414 36.020 49.348 -99.200 -91.000 TRP 195 1.040 35.401 34.253 59.549 -99.200 -91.000 TRP6 195 1.020 34.412 32.267 58.672 -99.200 -91.000 PHE 198 1.000 29.652 30.031 59.127 -99.200 -91.000 PHE 203 1.000 31.301 24.655 56.854 -99.200 -91.000 PHE 210 1.000 24.887 21.173 47.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uehA1 LEU 13 HA -0.03 0.02 0.18 -0.75 4.35 3.76 1uehA1 LEU 13 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.60 1uehA1 LEU 13 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.61 1uehA1 LEU 13 HG -0.01 0.10 -0.18 -0.04 1.64 1.51 1uehA1 LEU 13 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 1uehA1 LEU 13 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1uehA1 PRO 14 HA -0.14 0.01 0.44 -0.51 4.44 4.24 1uehA1 PRO 14 HB2 -0.56 -0.13 0.02 -0.04 2.28 1.57 1uehA1 PRO 14 HB3 -0.18 0.04 0.07 -0.04 2.02 1.91 1uehA1 PRO 14 HG2 -0.43 -0.12 0.01 -0.04 2.03 1.45 1uehA1 PRO 14 HG3 -0.12 0.23 0.05 -0.04 2.03 2.14 1uehA1 PRO 14 HD2 -0.06 0.10 0.17 -0.04 3.68 3.85 1uehA1 PRO 14 HD3 -0.08 0.13 0.15 -0.04 3.65 3.81 1uehA1 ALA 15 H -0.12 0.11 0.17 -0.55 8.40 8.00 1uehA1 ALA 15 HA -0.05 0.16 0.35 -0.75 4.34 4.05 1uehA1 ALA 15 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.45 1uehA1 HIS 16 H -0.42 0.07 -0.39 -0.55 8.41 7.12 1uehA1 HIS 16 HA 0.08 0.13 0.59 -0.75 4.63 4.68 1uehA1 HIS 16 HB2 0.14 0.01 0.08 -0.04 3.26 3.46 1uehA1 HIS 16 HB3 0.07 -0.04 0.04 -0.04 3.20 3.22 1uehA1 HIS 16 HD2 -0.02 -0.06 0.01 -0.04 6.97 6.85 1uehA1 HIS 16 HE1 -0.01 0.41 0.02 -0.04 7.75 8.13 1uehA1 GLY 17 H -0.08 0.62 -0.28 -0.55 8.43 8.14 1uehA1 GLY 17 HA2 0.10 0.08 0.18 -0.51 4.01 3.87 1uehA1 GLY 17 HA3 0.23 0.07 0.30 -0.51 4.01 4.10 1uehA1 CYS 18 H 0.83 0.05 -0.46 -0.55 8.50 8.37 1uehA1 CYS 18 HA -0.21 0.11 0.68 -0.75 4.58 4.40 1uehA1 CYS 18 HB2 -0.20 0.12 -0.08 -0.04 2.97 2.77 1uehA1 CYS 18 HB3 -0.20 -0.02 0.01 -0.04 2.97 2.73 1uehA1 ARG 19 H -0.02 0.17 0.21 -0.55 8.46 8.26 1uehA1 ARG 19 HA 0.06 0.24 1.01 -0.75 4.34 4.90 1uehA1 ARG 19 HB2 0.06 0.06 0.10 -0.04 1.90 2.07 1uehA1 ARG 19 HB3 0.04 -0.04 0.12 -0.04 1.80 1.87 1uehA1 ARG 19 HG2 0.04 0.06 -0.05 -0.04 1.67 1.68 1uehA1 ARG 19 HG3 0.07 0.06 -0.12 -0.04 1.67 1.63 1uehA1 ARG 19 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 1uehA1 ARG 19 HD3 0.06 0.00 0.04 -0.04 3.22 3.28 1uehA1 HIS 20 H 0.01 0.10 0.11 -0.55 8.41 8.09 1uehA1 HIS 20 HA -0.01 0.37 1.04 -0.75 4.63 5.28 1uehA1 HIS 20 HB2 -0.01 0.04 -0.36 -0.04 3.26 2.88 1uehA1 HIS 20 HB3 -0.03 0.06 -0.03 -0.04 3.20 3.16 1uehA1 HIS 20 HD2 -0.01 0.19 -0.26 -0.04 6.97 6.85 1uehA1 HIS 20 HE1 -0.04 -0.04 -0.15 -0.04 7.75 7.47 1uehA1 VAL 21 H 0.22 0.64 0.36 -0.55 8.24 8.91 1uehA1 VAL 21 HA -0.02 0.27 1.10 -0.75 4.13 4.73 1uehA1 VAL 21 HB 0.22 -0.01 0.10 -0.04 2.12 2.39 1uehA1 VAL 21 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1uehA1 VAL 21 HG23 0.13 0.01 -0.17 -0.04 0.95 0.87 1uehA1 ALA 22 H -0.04 0.70 0.47 -0.55 8.40 8.99 1uehA1 ALA 22 HA 0.07 0.22 1.10 -0.75 4.34 4.98 1uehA1 ALA 22 HB3 -0.06 -0.03 0.03 -0.04 1.41 1.32 1uehA1 ILE 23 H 0.03 0.62 0.43 -0.55 8.25 8.78 1uehA1 ILE 23 HA -0.13 0.33 1.26 -0.75 4.18 4.88 1uehA1 ILE 23 HB -0.37 -0.07 0.06 -0.04 1.89 1.46 1uehA1 ILE 23 HG12 -0.24 0.08 -0.24 -0.04 1.49 1.05 1uehA1 ILE 23 HG13 -0.12 -0.04 -0.42 -0.04 1.21 0.60 1uehA1 ILE 23 HG23 -0.60 -0.02 -0.23 -0.04 0.93 0.04 1uehA1 ILE 23 HD13 -0.29 0.00 -0.14 -0.04 0.88 0.41 1uehA1 ILE 24 H -0.17 0.80 0.45 -0.55 8.25 8.77 1uehA1 ILE 24 HA -0.35 0.06 0.90 -0.75 4.18 4.03 1uehA1 ILE 24 HB -0.05 0.03 0.36 -0.04 1.89 2.19 1uehA1 ILE 24 HG12 -0.32 -0.03 0.04 -0.04 1.49 1.15 1uehA1 ILE 24 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.05 1uehA1 ILE 24 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1uehA1 ILE 24 HD13 0.19 0.01 0.00 -0.04 0.88 1.04 1uehA1 MET 25 H -0.50 0.25 0.09 -0.55 8.47 7.76 1uehA1 MET 25 HA -0.62 0.15 0.67 -0.75 4.52 3.97 1uehA1 MET 25 HB2 -0.85 0.04 0.20 -0.04 2.15 1.50 1uehA1 MET 25 HB3 -2.49 -0.01 0.10 -0.04 2.03 -0.41 1uehA1 MET 25 HG2 -2.40 0.04 -0.15 -0.04 2.63 0.08 1uehA1 MET 25 HG3 -0.90 0.00 -0.14 -0.04 2.56 1.48 1uehA1 MET 25 HE3 -0.35 -0.01 -0.09 -0.04 2.10 1.61 1uehA1 ASP 26 H -0.11 0.38 -0.01 -0.55 8.40 8.11 1uehA1 ASP 26 HA -0.04 0.05 0.59 -0.75 4.63 4.49 1uehA1 ASP 26 HB2 -0.01 0.36 0.10 -0.04 2.71 3.12 1uehA1 ASP 26 HB3 0.02 -0.03 0.01 -0.04 2.70 2.65 1uehA1 GLY 27 H 0.07 0.09 0.24 -0.55 8.43 8.28 1uehA1 GLY 27 HA2 0.11 0.08 0.38 -0.51 4.01 4.06 1uehA1 GLY 27 HA3 0.15 0.17 0.98 -0.51 4.01 4.79 1uehA1 ASN 28 H 0.12 0.21 0.09 -0.55 8.53 8.40 1uehA1 ASN 28 HA 0.09 0.15 0.32 -0.75 4.76 4.57 1uehA1 ASN 28 HB2 0.12 -0.06 0.12 -0.04 2.88 3.03 1uehA1 ASN 28 HB3 -0.03 -0.02 -0.30 -0.04 2.79 2.39 1uehA1 ASN 28 HD21 0.25 0.08 0.04 -0.04 7.03 7.36 1uehA1 ASN 28 HD22 0.45 -0.04 0.03 -0.04 7.74 8.15 1uehA1 GLY 29 H 0.05 0.08 -0.04 -0.55 8.43 7.97 1uehA1 GLY 29 HA2 -0.01 0.06 0.46 -0.51 4.01 4.00 1uehA1 GLY 29 HA3 0.02 0.09 0.32 -0.51 4.01 3.92 1uehA1 ARG 30 H 0.10 0.04 -0.14 -0.55 8.46 7.90 1uehA1 ARG 30 HA 0.06 0.09 0.46 -0.75 4.34 4.19 1uehA1 ARG 30 HB2 0.11 -0.08 0.14 -0.04 1.90 2.03 1uehA1 ARG 30 HB3 0.10 0.09 -0.05 -0.04 1.80 1.90 1uehA1 ARG 30 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 1uehA1 ARG 30 HG3 0.05 -0.06 0.04 -0.04 1.67 1.66 1uehA1 ARG 30 HD2 0.06 0.05 0.02 -0.04 3.22 3.32 1uehA1 ARG 30 HD3 0.04 0.05 0.02 -0.04 3.22 3.29 1uehA1 TRP 31 H 0.31 0.48 -0.20 -0.55 7.97 8.01 1uehA1 TRP 31 HA 0.04 0.05 0.38 -0.75 4.62 4.33 1uehA1 TRP 31 HB2 0.05 0.00 0.09 -0.04 3.23 3.32 1uehA1 TRP 31 HB3 0.04 0.10 0.15 -0.04 3.23 3.48 1uehA1 TRP 31 HD1 0.03 -0.05 -0.04 -0.04 7.22 7.11 1uehA1 TRP 31 HE1 0.01 0.04 -0.13 -0.04 10.20 10.08 1uehA1 TRP 31 HE3 0.08 -0.02 -0.20 -0.04 7.59 7.41 1uehA1 TRP 31 HZ2 0.03 0.04 -0.08 -0.04 7.44 7.39 1uehA1 TRP 31 HZ3 0.04 -0.00 -0.18 -0.04 7.13 6.95 1uehA1 TRP 31 HH2 0.06 0.02 -0.05 -0.04 7.19 7.18 1uehA1 ALA 32 H 0.34 0.34 -0.18 -0.55 8.40 8.36 1uehA1 ALA 32 HA 0.08 0.07 0.40 -0.75 4.34 4.13 1uehA1 ALA 32 HB3 0.25 -0.02 -0.07 -0.04 1.41 1.54 1uehA1 LYS 33 H 0.05 0.47 -0.07 -0.55 8.42 8.32 1uehA1 LYS 33 HA -0.02 0.08 0.44 -0.75 4.32 4.06 1uehA1 LYS 33 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1uehA1 LYS 33 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 1uehA1 LYS 33 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.33 1uehA1 LYS 33 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1uehA1 LYS 33 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1uehA1 LYS 33 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1uehA1 LYS 33 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1uehA1 LYS 33 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1uehA1 LYS 34 H -0.07 0.49 -0.28 -0.55 8.42 8.00 1uehA1 LYS 34 HA -0.07 0.01 0.39 -0.75 4.32 3.89 1uehA1 LYS 34 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.86 1uehA1 LYS 34 HB3 -0.22 0.18 0.10 -0.04 1.79 1.81 1uehA1 LYS 34 HG2 -0.15 -0.03 -0.03 -0.04 1.46 1.22 1uehA1 LYS 34 HG3 -0.12 0.01 0.01 -0.04 1.46 1.33 1uehA1 LYS 34 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.61 1uehA1 LYS 34 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.65 1uehA1 LYS 34 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1uehA1 LYS 34 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1uehA1 GLN 35 H -0.22 0.33 -0.45 -0.55 8.47 7.59 1uehA1 GLN 35 HA -0.16 0.26 1.07 -0.75 4.36 4.77 1uehA1 GLN 35 HB2 -0.23 -0.03 0.18 -0.04 2.15 2.02 1uehA1 GLN 35 HB3 -0.32 -0.01 0.00 -0.04 2.02 1.65 1uehA1 GLN 35 HG2 -0.46 0.17 0.14 -0.04 2.40 2.21 1uehA1 GLN 35 HG3 -0.30 -0.07 -0.01 -0.04 2.39 1.97 1uehA1 GLN 35 HE21 -0.18 -0.02 -0.02 -0.04 6.97 6.70 1uehA1 GLN 35 HE22 -0.21 0.01 0.01 -0.04 7.69 7.45 1uehA1 GLY 36 H -0.10 0.49 -0.25 -0.55 8.43 8.02 1uehA1 GLY 36 HA2 -0.07 0.02 0.32 -0.51 4.01 3.76 1uehA1 GLY 36 HA3 -0.09 0.02 0.44 -0.51 4.01 3.87 1uehA1 LYS 37 H -0.10 0.58 -0.07 -0.55 8.42 8.28 1uehA1 LYS 37 HA -0.13 0.18 0.92 -0.75 4.32 4.53 1uehA1 LYS 37 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.74 1uehA1 LYS 37 HB3 -0.24 -0.13 0.07 -0.04 1.79 1.44 1uehA1 LYS 37 HG2 -0.29 0.17 -0.51 -0.04 1.46 0.79 1uehA1 LYS 37 HG3 -0.36 0.02 -0.12 -0.04 1.46 0.95 1uehA1 LYS 37 HD2 -2.27 -0.08 -0.02 -0.04 1.69 -0.73 1uehA1 LYS 37 HD3 -0.68 -0.04 0.00 -0.04 1.68 0.92 1uehA1 LYS 37 HE2 -0.35 0.12 -0.04 -0.04 2.99 2.68 1uehA1 LYS 37 HE3 -0.51 -0.01 -0.02 -0.04 2.99 2.41 1uehA1 ILE 38 H -0.02 0.12 0.13 -0.55 8.25 7.94 1uehA1 ILE 38 HA 0.02 0.18 0.50 -0.75 4.18 4.12 1uehA1 ILE 38 HB 0.03 -0.08 0.15 -0.04 1.89 1.95 1uehA1 ILE 38 HG12 0.04 0.10 0.13 -0.04 1.49 1.72 1uehA1 ILE 38 HG13 0.10 -0.33 -0.08 -0.04 1.21 0.87 1uehA1 ILE 38 HG23 -0.00 0.06 0.04 -0.04 0.93 0.98 1uehA1 ILE 38 HD13 0.04 0.04 0.02 -0.04 0.88 0.94 1uehA1 ARG 39 H 0.03 0.22 0.18 -0.55 8.46 8.33 1uehA1 ARG 39 HA -0.02 0.09 0.43 -0.75 4.34 4.08 1uehA1 ARG 39 HB2 0.00 0.09 0.18 -0.04 1.90 2.13 1uehA1 ARG 39 HB3 0.02 0.02 0.11 -0.04 1.80 1.92 1uehA1 ARG 39 HG2 -0.41 -0.03 -0.05 -0.04 1.67 1.14 1uehA1 ARG 39 HG3 -0.13 -0.09 0.09 -0.04 1.67 1.50 1uehA1 ARG 39 HD2 0.04 0.06 0.05 -0.04 3.22 3.32 1uehA1 ARG 39 HD3 0.14 0.04 0.01 -0.04 3.22 3.37 1uehA1 ALA 40 H 0.07 0.12 -0.20 -0.55 8.40 7.85 1uehA1 ALA 40 HA 0.19 0.05 0.35 -0.75 4.34 4.17 1uehA1 ALA 40 HB3 0.10 0.04 0.04 -0.04 1.41 1.54 1uehA1 PHE 41 H 0.25 0.28 -0.34 -0.55 8.34 7.97 1uehA1 PHE 41 HA 0.10 0.07 0.45 -0.75 4.62 4.48 1uehA1 PHE 41 HB2 0.07 -0.06 0.09 -0.04 3.15 3.21 1uehA1 PHE 41 HB3 0.11 0.14 0.02 -0.04 3.06 3.30 1uehA1 PHE 41 HD2 0.19 -0.02 -0.09 -0.04 7.28 7.32 1uehA1 PHE 41 HE2 0.13 0.04 -0.03 -0.04 7.38 7.48 1uehA1 PHE 41 HZ 0.14 0.04 -0.02 -0.04 7.32 7.43 1uehA1 GLY 42 H 0.21 0.28 -0.17 -0.55 8.43 8.20 1uehA1 GLY 42 HA2 0.31 0.08 0.50 -0.51 4.01 4.39 1uehA1 GLY 42 HA3 0.18 0.19 0.30 -0.51 4.01 4.17 1uehA1 HIS 43 H -0.08 0.49 -0.14 -0.55 8.41 8.14 1uehA1 HIS 43 HA 0.04 0.00 0.50 -0.75 4.63 4.41 1uehA1 HIS 43 HB2 0.04 0.12 0.15 -0.04 3.26 3.53 1uehA1 HIS 43 HB3 0.04 -0.01 0.03 -0.04 3.20 3.22 1uehA1 HIS 43 HD2 0.03 -0.04 -0.11 -0.04 6.97 6.80 1uehA1 HIS 43 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 1uehA1 LYS 44 H 0.03 0.46 -0.20 -0.55 8.42 8.16 1uehA1 LYS 44 HA 0.04 0.04 0.49 -0.75 4.32 4.14 1uehA1 LYS 44 HB2 -0.16 0.11 0.15 -0.04 1.87 1.92 1uehA1 LYS 44 HB3 -0.04 0.00 0.05 -0.04 1.79 1.76 1uehA1 LYS 44 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 1uehA1 LYS 44 HG3 0.06 0.26 0.12 -0.04 1.46 1.86 1uehA1 LYS 44 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.67 1uehA1 LYS 44 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 1uehA1 LYS 44 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1uehA1 LYS 44 HE3 0.06 -0.07 -0.09 -0.04 2.99 2.85 1uehA1 ALA 45 H -0.26 0.49 -0.15 -0.55 8.40 7.93 1uehA1 ALA 45 HA -0.30 0.06 0.47 -0.75 4.34 3.82 1uehA1 ALA 45 HB3 -0.84 0.03 0.12 -0.04 1.41 0.67 1uehA1 GLY 46 H -0.12 0.52 -0.24 -0.55 8.43 8.05 1uehA1 GLY 46 HA2 -0.08 0.01 0.32 -0.51 4.01 3.75 1uehA1 GLY 46 HA3 0.22 0.01 0.29 -0.51 4.01 4.02 1uehA1 ALA 47 H 0.04 0.49 -0.22 -0.55 8.40 8.17 1uehA1 ALA 47 HA 0.13 -0.00 0.48 -0.75 4.34 4.19 1uehA1 ALA 47 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 1uehA1 LYS 48 H -0.06 0.42 -0.21 -0.55 8.42 8.01 1uehA1 LYS 48 HA -0.03 0.01 0.48 -0.75 4.32 4.03 1uehA1 LYS 48 HB2 -0.16 0.18 0.17 -0.04 1.87 2.02 1uehA1 LYS 48 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.68 1uehA1 LYS 48 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1uehA1 LYS 48 HG3 -0.06 0.19 0.12 -0.04 1.46 1.67 1uehA1 LYS 48 HD2 -0.12 -0.03 0.01 -0.04 1.69 1.51 1uehA1 LYS 48 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1uehA1 LYS 48 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1uehA1 LYS 48 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1uehA1 SER 49 H -0.19 0.44 -0.23 -0.55 8.46 7.93 1uehA1 SER 49 HA -0.29 0.04 0.48 -0.75 4.49 3.97 1uehA1 SER 49 HB2 -0.68 0.06 0.11 -0.04 3.95 3.40 1uehA1 SER 49 HB3 -1.02 0.00 0.06 -0.04 3.93 2.94 1uehA1 VAL 50 H 0.20 0.45 -0.24 -0.55 8.24 8.11 1uehA1 VAL 50 HA 0.47 0.00 0.46 -0.75 4.13 4.31 1uehA1 VAL 50 HB 0.16 0.16 0.18 -0.04 2.12 2.58 1uehA1 VAL 50 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.87 1uehA1 VAL 50 HG23 0.32 0.04 0.00 -0.04 0.95 1.27 1uehA1 ARG 51 H 0.05 0.51 -0.10 -0.55 8.46 8.37 1uehA1 ARG 51 HA 0.02 0.01 0.37 -0.75 4.34 3.98 1uehA1 ARG 51 HB2 -0.00 0.14 0.15 -0.04 1.90 2.14 1uehA1 ARG 51 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1uehA1 ARG 51 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1uehA1 ARG 51 HG3 0.01 0.11 0.06 -0.04 1.67 1.80 1uehA1 ARG 51 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.16 1uehA1 ARG 51 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1uehA1 ARG 52 H 0.00 0.53 -0.22 -0.55 8.46 8.23 1uehA1 ARG 52 HA 0.04 0.01 0.43 -0.75 4.34 4.07 1uehA1 ARG 52 HB2 -0.04 0.03 0.11 -0.04 1.90 1.96 1uehA1 ARG 52 HB3 -0.05 0.17 0.15 -0.04 1.80 2.03 1uehA1 ARG 52 HG2 0.03 -0.04 -0.25 -0.04 1.67 1.38 1uehA1 ARG 52 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1uehA1 ARG 52 HD2 -0.12 0.20 0.06 -0.04 3.22 3.31 1uehA1 ARG 52 HD3 -0.07 -0.21 0.03 -0.04 3.22 2.93 1uehA1 ALA 53 H 0.15 0.61 -0.18 -0.55 8.40 8.43 1uehA1 ALA 53 HA 0.44 -0.01 0.38 -0.75 4.34 4.40 1uehA1 ALA 53 HB3 0.43 0.01 0.02 -0.04 1.41 1.83 1uehA1 VAL 54 H 0.16 0.69 -0.10 -0.55 8.24 8.44 1uehA1 VAL 54 HA 0.14 0.01 0.42 -0.75 4.13 3.95 1uehA1 VAL 54 HB 0.04 0.08 0.12 -0.04 2.12 2.31 1uehA1 VAL 54 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 1uehA1 VAL 54 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 1uehA1 SER 55 H 0.06 0.59 -0.16 -0.55 8.46 8.40 1uehA1 SER 55 HA -0.01 0.04 0.43 -0.75 4.49 4.19 1uehA1 SER 55 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1uehA1 SER 55 HB3 0.04 0.11 0.17 -0.04 3.93 4.21 1uehA1 PHE 56 H 0.21 0.51 -0.23 -0.55 8.34 8.27 1uehA1 PHE 56 HA -0.08 0.01 0.35 -0.75 4.62 4.14 1uehA1 PHE 56 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.17 1uehA1 PHE 56 HB3 -0.08 0.08 0.12 -0.04 3.06 3.14 1uehA1 PHE 56 HD2 -0.78 0.01 -0.16 -0.04 7.28 6.30 1uehA1 PHE 56 HE2 -0.43 -0.00 -0.10 -0.04 7.38 6.80 1uehA1 PHE 56 HZ -0.15 -0.01 -0.09 -0.04 7.32 7.02 1uehA1 ALA 57 H 0.14 0.58 -0.18 -0.55 8.40 8.38 1uehA1 ALA 57 HA -0.19 -0.01 0.34 -0.75 4.34 3.73 1uehA1 ALA 57 HB3 0.13 0.01 0.02 -0.04 1.41 1.52 1uehA1 ALA 58 H -0.01 0.59 -0.13 -0.55 8.40 8.30 1uehA1 ALA 58 HA -0.03 0.07 0.41 -0.75 4.34 4.04 1uehA1 ALA 58 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1uehA1 ASN 59 H -0.12 0.55 -0.18 -0.55 8.53 8.24 1uehA1 ASN 59 HA -0.08 0.06 0.47 -0.75 4.76 4.45 1uehA1 ASN 59 HB2 -0.21 0.05 0.06 -0.04 2.88 2.74 1uehA1 ASN 59 HB3 -0.12 -0.09 0.12 -0.04 2.79 2.65 1uehA1 ASN 59 HD21 -0.00 -0.10 -0.03 -0.04 7.03 6.86 1uehA1 ASN 59 HD22 -0.05 -0.08 -0.07 -0.04 7.74 7.50 1uehA1 ASN 60 H -0.25 0.39 -0.50 -0.55 8.53 7.62 1uehA1 ASN 60 HA -0.17 0.15 0.96 -0.75 4.76 4.94 1uehA1 ASN 60 HB2 -0.59 0.12 0.09 -0.04 2.88 2.47 1uehA1 ASN 60 HB3 -0.19 -0.10 0.18 -0.04 2.79 2.64 1uehA1 ASN 60 HD21 -1.07 -0.14 -0.06 -0.04 7.03 5.72 1uehA1 ASN 60 HD22 -1.37 0.66 0.06 -0.04 7.74 7.05 1uehA1 GLY 61 H -0.08 0.29 -0.28 -0.55 8.43 7.82 1uehA1 GLY 61 HA2 -0.03 0.07 0.29 -0.51 4.01 3.82 1uehA1 GLY 61 HA3 -0.03 -0.04 0.28 -0.51 4.01 3.70 1uehA1 ILE 62 H -0.02 0.33 -0.24 -0.55 8.25 7.77 1uehA1 ILE 62 HA 0.07 0.14 0.60 -0.75 4.18 4.24 1uehA1 ILE 62 HB -0.01 -0.03 0.00 -0.04 1.89 1.82 1uehA1 ILE 62 HG12 -0.00 0.10 -0.07 -0.04 1.49 1.48 1uehA1 ILE 62 HG13 -0.03 0.12 -0.09 -0.04 1.21 1.17 1uehA1 ILE 62 HG23 0.07 -0.06 -0.24 -0.04 0.93 0.66 1uehA1 ILE 62 HD13 -0.10 -0.06 -0.07 -0.04 0.88 0.60 1uehA1 GLU 63 H 0.02 0.28 0.38 -0.55 8.60 8.74 1uehA1 GLU 63 HA -0.02 0.15 0.61 -0.75 4.29 4.28 1uehA1 GLU 63 HB2 -0.02 0.08 0.25 -0.04 2.09 2.36 1uehA1 GLU 63 HB3 -0.04 -0.07 0.08 -0.04 1.99 1.91 1uehA1 GLU 63 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1uehA1 GLU 63 HG3 0.01 0.07 0.17 -0.04 2.34 2.54 1uehA1 ALA 64 H -0.05 0.47 0.31 -0.55 8.40 8.58 1uehA1 ALA 64 HA -0.10 0.33 0.94 -0.75 4.34 4.75 1uehA1 ALA 64 HB3 -0.57 -0.02 -0.03 -0.04 1.41 0.74 1uehA1 LEU 65 H -0.02 0.69 0.37 -0.55 8.37 8.87 1uehA1 LEU 65 HA 0.15 0.27 0.96 -0.75 4.35 4.98 1uehA1 LEU 65 HB2 0.14 0.04 -0.13 -0.04 1.64 1.65 1uehA1 LEU 65 HB3 0.08 -0.01 0.09 -0.04 1.64 1.77 1uehA1 LEU 65 HG 0.10 -0.08 -0.27 -0.04 1.64 1.35 1uehA1 LEU 65 HD13 0.21 0.04 -0.09 -0.04 0.93 1.05 1uehA1 LEU 65 HD23 0.20 -0.00 -0.18 -0.04 0.89 0.87 1uehA1 THR 66 H 0.14 0.66 0.43 -0.55 8.28 8.96 1uehA1 THR 66 HA 0.06 0.30 1.13 -0.75 4.39 5.14 1uehA1 THR 66 HB 0.11 -0.04 0.14 -0.04 4.32 4.48 1uehA1 THR 66 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1uehA1 LEU 67 H 0.02 0.69 0.38 -0.55 8.37 8.92 1uehA1 LEU 67 HA -0.11 0.18 1.03 -0.75 4.35 4.70 1uehA1 LEU 67 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.59 1uehA1 LEU 67 HB3 -0.19 0.01 -0.02 -0.04 1.64 1.40 1uehA1 LEU 67 HG 0.01 0.06 -0.19 -0.04 1.64 1.47 1uehA1 LEU 67 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1uehA1 LEU 67 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 1uehA1 TYR 68 H -0.34 0.53 0.34 -0.55 8.29 8.27 1uehA1 TYR 68 HA -0.36 0.04 0.66 -0.75 4.56 4.14 1uehA1 TYR 68 HB2 -1.90 0.04 0.15 -0.04 3.06 1.31 1uehA1 TYR 68 HB3 -0.69 -0.08 0.34 -0.04 2.98 2.51 1uehA1 TYR 68 HD2 -0.38 0.03 0.02 -0.04 7.15 6.79 1uehA1 TYR 68 HE2 0.04 0.11 -0.15 -0.04 6.85 6.80 1uehA1 ALA 69 H -0.13 0.43 0.38 -0.55 8.40 8.53 1uehA1 ALA 69 HA -0.16 0.05 0.57 -0.75 4.34 4.04 1uehA1 ALA 69 HB3 -0.27 -0.01 0.04 -0.04 1.41 1.13 1uehA1 PHE 70 H -0.46 0.50 0.37 -0.55 8.34 8.20 1uehA1 PHE 70 HA -0.45 0.06 0.39 -0.75 4.62 3.87 1uehA1 PHE 70 HB2 -0.16 0.03 0.18 -0.04 3.15 3.17 1uehA1 PHE 70 HB3 -0.21 0.23 0.14 -0.04 3.06 3.18 1uehA1 PHE 70 HD2 -0.14 0.22 -0.18 -0.04 7.28 7.14 1uehA1 PHE 70 HE2 -0.19 0.02 -0.10 -0.04 7.38 7.07 1uehA1 PHE 70 HZ -0.23 0.03 -0.15 -0.04 7.32 6.93 1uehA1 SER 71 H -0.06 0.13 0.09 -0.55 8.46 8.07 1uehA1 SER 71 HA 0.12 0.16 0.74 -0.75 4.49 4.75 1uehA1 SER 71 HB2 0.15 0.03 0.09 -0.04 3.95 4.18 1uehA1 SER 71 HB3 0.34 0.08 0.08 -0.04 3.93 4.39 1uehA1 MET 86 HA -0.24 -0.00 0.21 -0.75 4.52 3.74 1uehA1 MET 86 HB2 -0.17 0.06 0.10 -0.04 2.15 2.10 1uehA1 MET 86 HB3 -0.09 0.01 0.03 -0.04 2.03 1.93 1uehA1 MET 86 HG2 -0.05 0.05 -0.01 -0.04 2.63 2.58 1uehA1 MET 86 HG3 -0.06 -0.04 -0.11 -0.04 2.56 2.31 1uehA1 MET 86 HE3 0.13 0.02 -0.05 -0.04 2.10 2.15 1uehA1 GLU 87 H -0.07 0.28 0.14 -0.55 8.60 8.41 1uehA1 GLU 87 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1uehA1 GLU 87 HB2 -0.04 0.05 0.14 -0.04 2.09 2.21 1uehA1 GLU 87 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.05 1uehA1 GLU 87 HG2 -0.06 0.03 -0.01 -0.04 2.34 2.25 1uehA1 GLU 87 HG3 -0.05 -0.01 -0.22 -0.04 2.34 2.03 1uehA1 LEU 88 H -0.00 0.18 -0.04 -0.55 8.37 7.95 1uehA1 LEU 88 HA 0.20 0.11 0.40 -0.75 4.35 4.31 1uehA1 LEU 88 HB2 0.03 0.05 -0.04 -0.04 1.64 1.64 1uehA1 LEU 88 HB3 0.11 0.06 0.05 -0.04 1.64 1.82 1uehA1 LEU 88 HG -0.05 -0.02 0.08 -0.04 1.64 1.61 1uehA1 LEU 88 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1uehA1 LEU 88 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1uehA1 PHE 89 H 0.17 0.14 -0.49 -0.55 8.34 7.60 1uehA1 PHE 89 HA 0.05 0.12 0.54 -0.75 4.62 4.57 1uehA1 PHE 89 HB2 0.19 -0.00 0.01 -0.04 3.15 3.31 1uehA1 PHE 89 HB3 -0.01 0.10 0.08 -0.04 3.06 3.20 1uehA1 PHE 89 HD2 -0.06 0.00 -0.03 -0.04 7.28 7.15 1uehA1 PHE 89 HE2 -0.12 0.02 -0.08 -0.04 7.38 7.16 1uehA1 PHE 89 HZ 0.03 0.04 -0.07 -0.04 7.32 7.28 1uehA1 VAL 90 H 0.03 0.55 0.00 -0.55 8.24 8.27 1uehA1 VAL 90 HA -0.31 0.01 0.35 -0.75 4.13 3.43 1uehA1 VAL 90 HB 0.01 0.10 0.19 -0.04 2.12 2.38 1uehA1 VAL 90 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1uehA1 VAL 90 HG23 -0.09 0.01 0.06 -0.04 0.95 0.89 1uehA1 TRP 91 H 0.22 0.45 -0.29 -0.55 7.97 7.80 1uehA1 TRP 91 HA -0.05 0.04 0.36 -0.75 4.62 4.21 1uehA1 TRP 91 HB2 -0.03 0.04 0.07 -0.04 3.23 3.28 1uehA1 TRP 91 HB3 -0.02 0.01 0.10 -0.04 3.23 3.29 1uehA1 TRP 91 HD1 0.00 -0.01 -0.05 -0.04 7.22 7.12 1uehA1 TRP 91 HE1 0.00 0.01 -0.06 -0.04 10.20 10.11 1uehA1 TRP 91 HE3 -0.03 -0.00 0.03 -0.04 7.59 7.55 1uehA1 TRP 91 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 1uehA1 TRP 91 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.07 1uehA1 TRP 91 HH2 -0.00 0.03 -0.03 -0.04 7.19 7.15 1uehA1 ALA 92 H 0.04 0.37 -0.28 -0.55 8.40 7.97 1uehA1 ALA 92 HA -0.37 0.01 0.36 -0.75 4.34 3.58 1uehA1 ALA 92 HB3 -0.01 0.05 0.12 -0.04 1.41 1.52 1uehA1 LEU 93 H -0.25 0.49 -0.13 -0.55 8.37 7.93 1uehA1 LEU 93 HA -0.16 -0.02 0.37 -0.75 4.35 3.79 1uehA1 LEU 93 HB2 -0.28 0.11 0.06 -0.04 1.64 1.49 1uehA1 LEU 93 HB3 -0.19 0.01 -0.03 -0.04 1.64 1.38 1uehA1 LEU 93 HG -0.54 0.06 0.03 -0.04 1.64 1.15 1uehA1 LEU 93 HD13 -0.76 -0.02 -0.10 -0.04 0.93 0.00 1uehA1 LEU 93 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.70 1uehA1 ASP 94 H -0.22 0.38 -0.42 -0.55 8.40 7.59 1uehA1 ASP 94 HA -0.13 0.08 0.56 -0.75 4.63 4.39 1uehA1 ASP 94 HB2 -0.04 0.00 0.09 -0.04 2.71 2.73 1uehA1 ASP 94 HB3 -0.18 0.12 0.09 -0.04 2.70 2.68 1uehA1 SER 95 H -0.47 0.32 -0.05 -0.55 8.46 7.71 1uehA1 SER 95 HA -0.25 0.23 1.07 -0.75 4.49 4.79 1uehA1 SER 95 HB2 -0.41 -0.03 0.10 -0.04 3.95 3.57 1uehA1 SER 95 HB3 -0.75 0.01 -0.10 -0.04 3.93 3.04 1uehA1 GLU 96 H -0.26 0.83 0.27 -0.55 8.60 8.90 1uehA1 GLU 96 HA -0.12 0.22 1.04 -0.75 4.29 4.67 1uehA1 GLU 96 HB2 -0.13 0.09 0.05 -0.04 2.09 2.06 1uehA1 GLU 96 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.89 1uehA1 GLU 96 HG2 -0.28 -0.03 -0.05 -0.04 2.34 1.95 1uehA1 GLU 96 HG3 -0.10 -0.03 -0.00 -0.04 2.34 2.16 1uehA1 VAL 97 H -0.11 0.26 -0.02 -0.55 8.24 7.81 1uehA1 VAL 97 HA -0.02 0.06 0.35 -0.75 4.13 3.77 1uehA1 VAL 97 HB -0.07 0.07 0.08 -0.04 2.12 2.16 1uehA1 VAL 97 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 1uehA1 VAL 97 HG23 -0.07 -0.01 0.10 -0.04 0.95 0.93 1uehA1 LYS 98 H -0.05 0.14 -0.33 -0.55 8.42 7.63 1uehA1 LYS 98 HA 0.04 0.10 0.37 -0.75 4.32 4.08 1uehA1 LYS 98 HB2 -0.02 0.04 -0.02 -0.04 1.87 1.83 1uehA1 LYS 98 HB3 0.01 0.03 -0.00 -0.04 1.79 1.79 1uehA1 LYS 98 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1uehA1 LYS 98 HG3 -0.04 -0.06 -0.02 -0.04 1.46 1.30 1uehA1 LYS 98 HD2 -0.06 0.07 0.02 -0.04 1.69 1.67 1uehA1 LYS 98 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1uehA1 LYS 98 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1uehA1 LYS 98 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1uehA1 SER 99 H 0.00 0.14 -0.43 -0.55 8.46 7.63 1uehA1 SER 99 HA 0.10 0.07 0.39 -0.75 4.49 4.30 1uehA1 SER 99 HB2 0.03 -0.01 0.08 -0.04 3.95 4.00 1uehA1 SER 99 HB3 0.01 0.12 0.09 -0.04 3.93 4.11 1uehA1 LEU 100 H 0.04 0.43 -0.10 -0.55 8.37 8.20 1uehA1 LEU 100 HA 0.06 0.04 0.41 -0.75 4.35 4.11 1uehA1 LEU 100 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 1uehA1 LEU 100 HB3 0.05 0.04 -0.06 -0.04 1.64 1.63 1uehA1 LEU 100 HG -0.00 0.08 -0.05 -0.04 1.64 1.63 1uehA1 LEU 100 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 1uehA1 LEU 100 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.76 1uehA1 HIS 101 H 0.15 0.56 -0.20 -0.55 8.41 8.38 1uehA1 HIS 101 HA 0.01 0.09 0.41 -0.75 4.63 4.38 1uehA1 HIS 101 HB2 -0.00 0.03 0.11 -0.04 3.26 3.36 1uehA1 HIS 101 HB3 -0.00 0.09 0.16 -0.04 3.20 3.40 1uehA1 HIS 101 HD2 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1uehA1 HIS 101 HE1 -0.01 0.06 0.02 -0.04 7.75 7.79 1uehA1 ARG 102 H 0.06 0.44 -0.14 -0.55 8.46 8.26 1uehA1 ARG 102 HA -0.18 0.04 0.47 -0.75 4.34 3.91 1uehA1 ARG 102 HB2 -0.06 0.07 0.10 -0.04 1.90 1.97 1uehA1 ARG 102 HB3 -0.18 -0.05 0.10 -0.04 1.80 1.63 1uehA1 ARG 102 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 1uehA1 ARG 102 HG3 0.02 0.17 0.08 -0.04 1.67 1.90 1uehA1 ARG 102 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.12 1uehA1 ARG 102 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1uehA1 HIS 103 H 0.10 0.31 -0.68 -0.55 8.41 7.60 1uehA1 HIS 103 HA -0.04 0.14 0.84 -0.75 4.63 4.81 1uehA1 HIS 103 HB2 -0.01 0.08 0.12 -0.04 3.26 3.41 1uehA1 HIS 103 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.21 1uehA1 HIS 103 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 1uehA1 HIS 103 HE1 -0.01 -0.09 -0.04 -0.04 7.75 7.57 1uehA1 ASN 104 H -0.07 0.47 -0.27 -0.55 8.53 8.11 1uehA1 ASN 104 HA -0.06 0.05 0.34 -0.75 4.76 4.33 1uehA1 ASN 104 HB2 -0.06 0.01 -0.19 -0.04 2.88 2.60 1uehA1 ASN 104 HB3 -0.01 0.17 0.05 -0.04 2.79 2.96 1uehA1 ASN 104 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.91 1uehA1 ASN 104 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 1uehA1 VAL 105 H 0.05 0.41 -0.13 -0.55 8.24 8.01 1uehA1 VAL 105 HA 0.02 0.26 0.76 -0.75 4.13 4.43 1uehA1 VAL 105 HB 0.05 -0.10 -0.01 -0.04 2.12 2.02 1uehA1 VAL 105 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 1uehA1 VAL 105 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 1uehA1 ARG 106 H 0.01 0.74 0.17 -0.55 8.46 8.83 1uehA1 ARG 106 HA 0.03 0.19 0.75 -0.75 4.34 4.56 1uehA1 ARG 106 HB2 0.01 0.20 -0.05 -0.04 1.90 2.03 1uehA1 ARG 106 HB3 -0.00 -0.06 0.13 -0.04 1.80 1.82 1uehA1 ARG 106 HG2 0.00 -0.17 -0.25 -0.04 1.67 1.21 1uehA1 ARG 106 HG3 0.01 0.06 -0.07 -0.04 1.67 1.63 1uehA1 ARG 106 HD2 -0.00 0.28 0.02 -0.04 3.22 3.48 1uehA1 ARG 106 HD3 -0.02 -0.09 -0.02 -0.04 3.22 3.05 1uehA1 LEU 107 H 0.03 0.19 0.07 -0.55 8.37 8.11 1uehA1 LEU 107 HA 0.02 0.22 0.87 -0.75 4.35 4.71 1uehA1 LEU 107 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.56 1uehA1 LEU 107 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 1uehA1 LEU 107 HG 0.04 -0.04 -0.49 -0.04 1.64 1.11 1uehA1 LEU 107 HD13 0.05 0.03 -0.05 -0.04 0.93 0.92 1uehA1 LEU 107 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.70 1uehA1 ARG 108 H 0.03 0.71 0.38 -0.55 8.46 9.03 1uehA1 ARG 108 HA 0.03 0.15 0.89 -0.75 4.34 4.66 1uehA1 ARG 108 HB2 0.01 -0.09 -0.04 -0.04 1.90 1.74 1uehA1 ARG 108 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.71 1uehA1 ARG 108 HG2 0.00 0.01 -0.65 -0.04 1.67 0.99 1uehA1 ARG 108 HG3 -0.01 -0.01 -0.20 -0.04 1.67 1.41 1uehA1 ARG 108 HD2 0.02 0.11 0.03 -0.04 3.22 3.34 1uehA1 ARG 108 HD3 0.00 0.08 -0.21 -0.04 3.22 3.05 1uehA1 ILE 109 H 0.07 0.23 0.16 -0.55 8.25 8.16 1uehA1 ILE 109 HA 0.07 0.21 1.05 -0.75 4.18 4.75 1uehA1 ILE 109 HB 0.14 -0.02 0.12 -0.04 1.89 2.10 1uehA1 ILE 109 HG12 0.14 0.02 -0.06 -0.04 1.49 1.56 1uehA1 ILE 109 HG13 0.32 -0.04 -0.02 -0.04 1.21 1.44 1uehA1 ILE 109 HG23 0.17 -0.00 -0.12 -0.04 0.93 0.94 1uehA1 ILE 109 HD13 0.23 0.01 -0.08 -0.04 0.88 1.01 1uehA1 ILE 110 H 0.02 0.57 0.24 -0.55 8.25 8.53 1uehA1 ILE 110 HA 0.13 0.23 0.97 -0.75 4.18 4.75 1uehA1 ILE 110 HB 0.18 -0.06 0.03 -0.04 1.89 2.00 1uehA1 ILE 110 HG12 -0.07 0.03 -0.26 -0.04 1.49 1.15 1uehA1 ILE 110 HG13 -0.10 -0.08 -0.21 -0.04 1.21 0.78 1uehA1 ILE 110 HG23 0.04 0.03 -0.24 -0.04 0.93 0.71 1uehA1 ILE 110 HD13 -0.23 -0.00 -0.17 -0.04 0.88 0.44 1uehA1 GLY 111 H 0.28 0.18 0.16 -0.55 8.43 8.51 1uehA1 GLY 111 HA2 -0.29 -0.10 0.27 -0.51 4.01 3.38 1uehA1 GLY 111 HA3 -0.15 0.41 0.64 -0.51 4.01 4.40 1uehA1 ASP 112 H -1.06 0.58 0.22 -0.55 8.40 7.60 1uehA1 ASP 112 HA -0.28 0.04 0.60 -0.75 4.63 4.23 1uehA1 ASP 112 HB2 -1.50 -0.03 0.19 -0.04 2.71 1.33 1uehA1 ASP 112 HB3 -0.68 0.07 0.32 -0.04 2.70 2.37 1uehA1 THR 113 H -0.16 0.34 0.23 -0.55 8.28 8.14 1uehA1 THR 113 HA -1.13 0.15 0.65 -0.75 4.39 3.31 1uehA1 THR 113 HB 0.13 -0.04 0.07 -0.04 4.32 4.44 1uehA1 THR 113 HG23 0.13 0.06 -0.18 -0.04 1.22 1.18 1uehA1 SER 114 H -0.14 0.09 -0.12 -0.55 8.46 7.76 1uehA1 SER 114 HA -0.02 0.12 0.37 -0.75 4.49 4.21 1uehA1 SER 114 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 1uehA1 SER 114 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1uehA1 ARG 115 H -0.32 -0.01 -0.89 -0.55 8.46 6.68 1uehA1 ARG 115 HA -0.03 0.19 0.73 -0.75 4.34 4.47 1uehA1 ARG 115 HB2 -0.13 -0.03 -0.05 -0.04 1.90 1.65 1uehA1 ARG 115 HB3 -0.28 0.08 -0.00 -0.04 1.80 1.56 1uehA1 ARG 115 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.52 1uehA1 ARG 115 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1uehA1 ARG 115 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1uehA1 ARG 115 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.11 1uehA1 PHE 116 H -0.21 0.25 -0.10 -0.55 8.34 7.73 1uehA1 PHE 116 HA 0.06 0.02 0.44 -0.75 4.62 4.38 1uehA1 PHE 116 HB2 0.07 0.12 0.02 -0.04 3.15 3.31 1uehA1 PHE 116 HB3 0.09 -0.11 0.06 -0.04 3.06 3.05 1uehA1 PHE 116 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 1uehA1 PHE 116 HE2 0.18 0.01 -0.13 -0.04 7.38 7.40 1uehA1 PHE 116 HZ -0.03 -0.06 -0.32 -0.04 7.32 6.87 1uehA1 ASN 117 H 0.17 0.05 0.17 -0.55 8.53 8.38 1uehA1 ASN 117 HA 0.08 0.17 0.44 -0.75 4.76 4.69 1uehA1 ASN 117 HB2 0.04 0.04 0.14 -0.04 2.88 3.07 1uehA1 ASN 117 HB3 0.06 0.11 0.17 -0.04 2.79 3.09 1uehA1 ASN 117 HD21 -0.00 0.04 0.05 -0.04 7.03 7.07 1uehA1 ASN 117 HD22 0.02 0.10 0.08 -0.04 7.74 7.91 1uehA1 SER 118 H 0.05 0.21 0.18 -0.55 8.46 8.36 1uehA1 SER 118 HA 0.06 0.14 0.32 -0.75 4.49 4.25 1uehA1 SER 118 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 1uehA1 SER 118 HB3 0.04 0.09 0.14 -0.04 3.93 4.15 1uehA1 ARG 119 H 0.04 0.02 -0.48 -0.55 8.46 7.48 1uehA1 ARG 119 HA 0.02 0.18 0.61 -0.75 4.34 4.39 1uehA1 ARG 119 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 1uehA1 ARG 119 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1uehA1 ARG 119 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1uehA1 ARG 119 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 1uehA1 ARG 119 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1uehA1 ARG 119 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1uehA1 LEU 120 H 0.04 0.20 -0.04 -0.55 8.37 8.02 1uehA1 LEU 120 HA -0.05 0.08 0.45 -0.75 4.35 4.09 1uehA1 LEU 120 HB2 -0.05 -0.03 0.11 -0.04 1.64 1.63 1uehA1 LEU 120 HB3 0.05 0.08 0.09 -0.04 1.64 1.82 1uehA1 LEU 120 HG -0.08 0.03 -0.18 -0.04 1.64 1.38 1uehA1 LEU 120 HD13 -0.31 -0.00 0.02 -0.04 0.93 0.59 1uehA1 LEU 120 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 1uehA1 GLN 121 H 0.10 0.45 -0.28 -0.55 8.47 8.19 1uehA1 GLN 121 HA 0.16 0.03 0.33 -0.75 4.36 4.13 1uehA1 GLN 121 HB2 0.08 0.06 -0.02 -0.04 2.15 2.23 1uehA1 GLN 121 HB3 0.08 0.00 -0.07 -0.04 2.02 2.00 1uehA1 GLN 121 HG2 0.20 -0.03 -0.04 -0.04 2.40 2.48 1uehA1 GLN 121 HG3 0.19 0.05 -0.26 -0.04 2.39 2.33 1uehA1 GLN 121 HE21 0.05 -0.02 -0.10 -0.04 6.97 6.85 1uehA1 GLN 121 HE22 0.10 0.59 -0.21 -0.04 7.69 8.13 1uehA1 GLU 122 H 0.04 0.27 -0.42 -0.55 8.60 7.94 1uehA1 GLU 122 HA 0.02 0.06 0.47 -0.75 4.29 4.09 1uehA1 GLU 122 HB2 0.02 0.19 0.21 -0.04 2.09 2.47 1uehA1 GLU 122 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1uehA1 GLU 122 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1uehA1 GLU 122 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1uehA1 ARG 123 H -0.00 0.55 -0.08 -0.55 8.46 8.37 1uehA1 ARG 123 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1uehA1 ARG 123 HB2 -0.06 0.02 0.19 -0.04 1.90 2.01 1uehA1 ARG 123 HB3 -0.09 -0.02 -0.04 -0.04 1.80 1.61 1uehA1 ARG 123 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 1uehA1 ARG 123 HG3 -0.03 0.05 0.05 -0.04 1.67 1.70 1uehA1 ARG 123 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1uehA1 ARG 123 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.12 1uehA1 ILE 124 H 0.01 0.62 -0.24 -0.55 8.25 8.08 1uehA1 ILE 124 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 1uehA1 ILE 124 HB 0.10 0.12 0.16 -0.04 1.89 2.23 1uehA1 ILE 124 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.46 1uehA1 ILE 124 HG13 -0.01 0.16 0.04 -0.04 1.21 1.36 1uehA1 ILE 124 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.90 1uehA1 ILE 124 HD13 0.37 -0.04 -0.10 -0.04 0.88 1.07 1uehA1 ARG 125 H 0.03 0.54 -0.14 -0.55 8.46 8.34 1uehA1 ARG 125 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 1uehA1 ARG 125 HB2 0.03 0.05 0.17 -0.04 1.90 2.11 1uehA1 ARG 125 HB3 0.02 0.11 0.21 -0.04 1.80 2.10 1uehA1 ARG 125 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.53 1uehA1 ARG 125 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 1uehA1 ARG 125 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 1uehA1 ARG 125 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 1uehA1 LYS 126 H -0.01 0.58 -0.15 -0.55 8.42 8.29 1uehA1 LYS 126 HA -0.02 0.02 0.45 -0.75 4.32 4.02 1uehA1 LYS 126 HB2 -0.03 0.10 0.14 -0.04 1.87 2.04 1uehA1 LYS 126 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.70 1uehA1 LYS 126 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 1uehA1 LYS 126 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 1uehA1 LYS 126 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 1uehA1 LYS 126 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1uehA1 LYS 126 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1uehA1 LYS 126 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1uehA1 SER 127 H -0.03 0.54 -0.11 -0.55 8.46 8.32 1uehA1 SER 127 HA -0.05 0.01 0.50 -0.75 4.49 4.20 1uehA1 SER 127 HB2 -0.02 0.07 0.15 -0.04 3.95 4.11 1uehA1 SER 127 HB3 -0.03 -0.08 0.05 -0.04 3.93 3.82 1uehA1 GLU 128 H 0.00 0.51 -0.07 -0.55 8.60 8.50 1uehA1 GLU 128 HA 0.01 0.17 0.59 -0.75 4.29 4.30 1uehA1 GLU 128 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 1uehA1 GLU 128 HB3 0.02 -0.00 0.10 -0.04 1.99 2.07 1uehA1 GLU 128 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1uehA1 GLU 128 HG3 0.03 0.31 0.10 -0.04 2.34 2.75 1uehA1 ALA 129 H -0.01 0.49 -0.10 -0.55 8.40 8.24 1uehA1 ALA 129 HA -0.01 0.01 0.42 -0.75 4.34 4.01 1uehA1 ALA 129 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1uehA1 LEU 130 H -0.06 0.51 -0.11 -0.55 8.37 8.16 1uehA1 LEU 130 HA -0.11 -0.01 0.42 -0.75 4.35 3.90 1uehA1 LEU 130 HB2 -0.15 -0.02 0.14 -0.04 1.64 1.56 1uehA1 LEU 130 HB3 -0.14 0.11 0.17 -0.04 1.64 1.74 1uehA1 LEU 130 HG -0.76 0.05 -0.29 -0.04 1.64 0.59 1uehA1 LEU 130 HD13 -0.40 -0.02 0.04 -0.04 0.93 0.51 1uehA1 LEU 130 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 1uehA1 THR 131 H -0.03 0.37 -0.20 -0.55 8.28 7.86 1uehA1 THR 131 HA 0.12 0.16 0.82 -0.75 4.39 4.74 1uehA1 THR 131 HB 0.08 0.24 0.36 -0.04 4.32 4.96 1uehA1 THR 131 HG23 0.09 -0.03 0.03 -0.04 1.22 1.26 1uehA1 ALA 132 H 0.00 0.39 -0.16 -0.55 8.40 8.09 1uehA1 ALA 132 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1uehA1 ALA 132 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 1uehA1 GLY 133 H 0.03 0.14 -0.38 -0.55 8.43 7.67 1uehA1 GLY 133 HA2 0.01 0.13 0.57 -0.51 4.01 4.22 1uehA1 GLY 133 HA3 0.02 -0.07 0.27 -0.51 4.01 3.72 1uehA1 ASN 134 H 0.04 0.61 -0.31 -0.55 8.53 8.32 1uehA1 ASN 134 HA 0.01 -0.01 0.50 -0.75 4.76 4.51 1uehA1 ASN 134 HB2 0.04 0.12 -0.36 -0.04 2.88 2.64 1uehA1 ASN 134 HB3 0.01 -0.06 -0.37 -0.04 2.79 2.34 1uehA1 ASN 134 HD21 0.50 -0.11 0.07 -0.04 7.03 7.44 1uehA1 ASN 134 HD22 0.12 0.56 -0.04 -0.04 7.74 8.33 1uehA1 THR 135 H -0.01 0.04 0.16 -0.55 8.28 7.93 1uehA1 THR 135 HA -0.01 0.30 0.99 -0.75 4.39 4.91 1uehA1 THR 135 HB -0.01 -0.02 0.20 -0.04 4.32 4.45 1uehA1 THR 135 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.12 1uehA1 GLY 136 H -0.00 0.27 -0.01 -0.55 8.43 8.14 1uehA1 GLY 136 HA2 -0.01 0.11 0.79 -0.51 4.01 4.39 1uehA1 GLY 136 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 1uehA1 LEU 137 H 0.00 0.06 0.15 -0.55 8.37 8.03 1uehA1 LEU 137 HA -0.01 0.26 0.44 -0.75 4.35 4.28 1uehA1 LEU 137 HB2 0.00 0.06 0.04 -0.04 1.64 1.70 1uehA1 LEU 137 HB3 0.01 -0.10 0.06 -0.04 1.64 1.57 1uehA1 LEU 137 HG 0.01 -0.01 -0.56 -0.04 1.64 1.04 1uehA1 LEU 137 HD13 0.02 0.01 -0.44 -0.04 0.93 0.48 1uehA1 LEU 137 HD23 0.04 -0.05 -0.10 -0.04 0.89 0.74 1uehA1 THR 138 H -0.04 0.70 0.39 -0.55 8.28 8.79 1uehA1 THR 138 HA -0.01 0.20 0.98 -0.75 4.39 4.80 1uehA1 THR 138 HB -0.09 -0.02 0.28 -0.04 4.32 4.45 1uehA1 THR 138 HG23 -0.05 -0.04 -0.16 -0.04 1.22 0.92 1uehA1 LEU 139 H 0.00 0.80 0.26 -0.55 8.37 8.89 1uehA1 LEU 139 HA 0.01 0.24 1.09 -0.75 4.35 4.94 1uehA1 LEU 139 HB2 0.03 0.02 -0.10 -0.04 1.64 1.55 1uehA1 LEU 139 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1uehA1 LEU 139 HG 0.03 -0.08 -0.30 -0.04 1.64 1.25 1uehA1 LEU 139 HD13 0.05 0.04 -0.07 -0.04 0.93 0.91 1uehA1 LEU 139 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 1uehA1 ASN 140 H 0.01 0.70 0.39 -0.55 8.53 9.09 1uehA1 ASN 140 HA 0.01 0.34 1.03 -0.75 4.76 5.38 1uehA1 ASN 140 HB2 0.02 -0.12 0.15 -0.04 2.88 2.89 1uehA1 ASN 140 HB3 -0.01 -0.08 -0.09 -0.04 2.79 2.58 1uehA1 ASN 140 HD21 -0.13 0.08 -0.16 -0.04 7.03 6.78 1uehA1 ASN 140 HD22 -0.01 -0.04 -0.20 -0.04 7.74 7.45 1uehA1 ILE 141 H 0.02 0.76 0.44 -0.55 8.25 8.93 1uehA1 ILE 141 HA -0.02 0.16 1.04 -0.75 4.18 4.60 1uehA1 ILE 141 HB 0.07 -0.02 0.19 -0.04 1.89 2.09 1uehA1 ILE 141 HG12 0.05 0.10 -0.18 -0.04 1.49 1.42 1uehA1 ILE 141 HG13 0.11 -0.02 -0.07 -0.04 1.21 1.19 1uehA1 ILE 141 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1uehA1 ILE 141 HD13 0.03 0.02 -0.14 -0.04 0.88 0.74 1uehA1 ALA 142 H -0.06 0.71 0.35 -0.55 8.40 8.85 1uehA1 ALA 142 HA -0.08 0.35 0.82 -0.75 4.34 4.67 1uehA1 ALA 142 HB3 -0.08 -0.04 0.05 -0.04 1.41 1.31 1uehA1 ALA 143 H -0.18 0.66 0.31 -0.55 8.40 8.64 1uehA1 ALA 143 HA -1.18 0.05 1.02 -0.75 4.34 3.48 1uehA1 ALA 143 HB3 -0.80 0.00 -0.05 -0.04 1.41 0.53 1uehA1 ASN 144 H -0.94 0.36 0.18 -0.55 8.53 7.58 1uehA1 ASN 144 HA -0.04 0.06 0.29 -0.75 4.76 4.32 1uehA1 ASN 144 HB2 0.12 -0.03 -0.09 -0.04 2.88 2.83 1uehA1 ASN 144 HB3 -0.37 0.11 0.21 -0.04 2.79 2.70 1uehA1 ASN 144 HD21 -0.26 -0.06 0.08 -0.04 7.03 6.76 1uehA1 ASN 144 HD22 -0.47 0.59 0.27 -0.04 7.74 8.09 1uehA1 TYR 145 H -0.00 0.44 0.07 -0.55 8.29 8.25 1uehA1 TYR 145 HA -0.35 0.08 0.90 -0.75 4.56 4.44 1uehA1 TYR 145 HB2 -0.10 0.16 -0.24 -0.04 3.06 2.84 1uehA1 TYR 145 HB3 0.08 0.03 -0.17 -0.04 2.98 2.88 1uehA1 TYR 145 HD2 0.08 0.01 -0.39 -0.04 7.15 6.80 1uehA1 TYR 145 HE2 0.10 -0.02 -0.39 -0.04 6.85 6.50 1uehA1 GLY 146 H -0.67 0.24 0.19 -0.55 8.43 7.64 1uehA1 GLY 146 HA2 0.01 0.42 0.77 -0.51 4.01 4.70 1uehA1 GLY 146 HA3 -0.04 -0.04 0.38 -0.51 4.01 3.80 1uehA1 GLY 147 H 0.06 0.91 0.18 -0.55 8.43 9.03 1uehA1 GLY 147 HA2 0.08 -0.04 0.44 -0.51 4.01 3.98 1uehA1 GLY 147 HA3 0.09 0.24 0.28 -0.51 4.01 4.11 1uehA1 ARG 148 H 0.04 0.17 -0.04 -0.55 8.46 8.08 1uehA1 ARG 148 HA 0.01 0.12 0.55 -0.75 4.34 4.27 1uehA1 ARG 148 HB2 0.05 -0.02 0.10 -0.04 1.90 1.99 1uehA1 ARG 148 HB3 0.02 0.08 0.01 -0.04 1.80 1.87 1uehA1 ARG 148 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 1uehA1 ARG 148 HG3 0.05 -0.07 0.03 -0.04 1.67 1.64 1uehA1 ARG 148 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 1uehA1 ARG 148 HD3 0.03 0.04 0.00 -0.04 3.22 3.26 1uehA1 TRP 149 H 0.13 0.06 -0.24 -0.55 7.97 7.37 1uehA1 TRP 149 HA -0.09 0.09 0.37 -0.75 4.62 4.25 1uehA1 TRP 149 HB2 -0.11 0.03 0.09 -0.04 3.23 3.19 1uehA1 TRP 149 HB3 -0.25 0.01 0.15 -0.04 3.23 3.10 1uehA1 TRP 149 HD1 -0.07 0.03 0.03 -0.04 7.22 7.17 1uehA1 TRP 149 HE1 -0.06 0.04 0.00 -0.04 10.20 10.14 1uehA1 TRP 149 HE3 -0.50 0.07 0.04 -0.04 7.59 7.16 1uehA1 TRP 149 HZ2 -0.05 0.05 -0.07 -0.04 7.44 7.33 1uehA1 TRP 149 HZ3 0.06 -0.02 -0.00 -0.04 7.13 7.13 1uehA1 TRP 149 HH2 0.01 0.08 -0.10 -0.04 7.19 7.14 1uehA1 ASP 150 H -0.07 0.38 -0.25 -0.55 8.40 7.92 1uehA1 ASP 150 HA -0.99 0.04 0.45 -0.75 4.63 3.38 1uehA1 ASP 150 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 1uehA1 ASP 150 HB3 -0.02 0.12 0.23 -0.04 2.70 2.99 1uehA1 ILE 151 H -0.16 0.39 -0.10 -0.55 8.25 7.84 1uehA1 ILE 151 HA -0.29 0.07 0.48 -0.75 4.18 3.68 1uehA1 ILE 151 HB -0.07 0.10 0.23 -0.04 1.89 2.11 1uehA1 ILE 151 HG12 0.01 0.04 0.06 -0.04 1.49 1.56 1uehA1 ILE 151 HG13 0.00 -0.07 0.13 -0.04 1.21 1.23 1uehA1 ILE 151 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.69 1uehA1 ILE 151 HD13 0.18 -0.03 0.01 -0.04 0.88 0.99 1uehA1 VAL 152 H -0.25 0.63 -0.07 -0.55 8.24 8.00 1uehA1 VAL 152 HA -0.18 0.01 0.42 -0.75 4.13 3.62 1uehA1 VAL 152 HB -0.25 0.03 0.18 -0.04 2.12 2.03 1uehA1 VAL 152 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 1uehA1 VAL 152 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 1uehA1 GLN 153 H -0.75 0.63 -0.10 -0.55 8.47 7.71 1uehA1 GLN 153 HA -0.32 -0.01 0.44 -0.75 4.36 3.72 1uehA1 GLN 153 HB2 -0.36 -0.02 0.09 -0.04 2.15 1.82 1uehA1 GLN 153 HB3 -1.02 -0.05 0.12 -0.04 2.02 1.03 1uehA1 GLN 153 HG2 -1.44 -0.16 0.06 -0.04 2.40 0.83 1uehA1 GLN 153 HG3 -0.93 0.25 0.32 -0.04 2.39 1.99 1uehA1 GLN 153 HE21 -0.13 0.23 0.09 -0.04 6.97 7.12 1uehA1 GLN 153 HE22 -0.31 -0.19 0.19 -0.04 7.69 7.34 1uehA1 GLY 154 H -0.36 0.41 -0.20 -0.55 8.43 7.73 1uehA1 GLY 154 HA2 -0.15 0.11 0.50 -0.51 4.01 3.96 1uehA1 GLY 154 HA3 -0.25 0.07 0.28 -0.51 4.01 3.60 1uehA1 VAL 155 H -0.24 0.54 -0.06 -0.55 8.24 7.93 1uehA1 VAL 155 HA -0.20 0.01 0.41 -0.75 4.13 3.60 1uehA1 VAL 155 HB -0.15 0.09 0.19 -0.04 2.12 2.20 1uehA1 VAL 155 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 1uehA1 VAL 155 HG23 -0.16 0.06 0.00 -0.04 0.95 0.81 1uehA1 ARG 156 H -0.16 0.67 -0.07 -0.55 8.46 8.35 1uehA1 ARG 156 HA -0.09 -0.02 0.43 -0.75 4.34 3.91 1uehA1 ARG 156 HB2 -0.11 0.14 0.18 -0.04 1.90 2.06 1uehA1 ARG 156 HB3 -0.06 -0.04 0.03 -0.04 1.80 1.68 1uehA1 ARG 156 HG2 -0.06 -0.04 0.03 -0.04 1.67 1.56 1uehA1 ARG 156 HG3 -0.11 0.11 0.06 -0.04 1.67 1.69 1uehA1 ARG 156 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.04 1uehA1 ARG 156 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 1uehA1 GLN 157 H -0.13 0.52 -0.21 -0.55 8.47 8.11 1uehA1 GLN 157 HA -0.05 -0.01 0.44 -0.75 4.36 3.98 1uehA1 GLN 157 HB2 -0.07 0.21 0.20 -0.04 2.15 2.45 1uehA1 GLN 157 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 1uehA1 GLN 157 HG2 -0.01 -0.09 0.07 -0.04 2.40 2.32 1uehA1 GLN 157 HG3 -0.06 0.24 0.13 -0.04 2.39 2.65 1uehA1 GLN 157 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1uehA1 GLN 157 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.54 1uehA1 LEU 158 H -0.22 0.53 -0.11 -0.55 8.37 8.02 1uehA1 LEU 158 HA -0.21 0.03 0.48 -0.75 4.35 3.90 1uehA1 LEU 158 HB2 -0.20 0.11 0.15 -0.04 1.64 1.66 1uehA1 LEU 158 HB3 -0.18 -0.07 -0.01 -0.04 1.64 1.34 1uehA1 LEU 158 HG -0.52 0.21 0.01 -0.04 1.64 1.30 1uehA1 LEU 158 HD13 -0.25 -0.03 -0.10 -0.04 0.93 0.50 1uehA1 LEU 158 HD23 -0.64 0.00 -0.09 -0.04 0.89 0.12 1uehA1 ALA 159 H -0.11 0.64 -0.10 -0.55 8.40 8.29 1uehA1 ALA 159 HA -0.06 -0.00 0.42 -0.75 4.34 3.94 1uehA1 ALA 159 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1uehA1 GLU 160 H -0.06 0.61 -0.16 -0.55 8.60 8.44 1uehA1 GLU 160 HA -0.03 0.01 0.51 -0.75 4.29 4.02 1uehA1 GLU 160 HB2 -0.03 0.17 0.18 -0.04 2.09 2.37 1uehA1 GLU 160 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 1uehA1 GLU 160 HG2 -0.04 0.22 0.06 -0.04 2.34 2.54 1uehA1 GLU 160 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.25 1uehA1 LYS 161 H -0.05 0.48 -0.19 -0.55 8.42 8.11 1uehA1 LYS 161 HA -0.02 0.02 0.41 -0.75 4.32 3.97 1uehA1 LYS 161 HB2 -0.06 0.16 0.12 -0.04 1.87 2.05 1uehA1 LYS 161 HB3 -0.03 -0.09 -0.10 -0.04 1.79 1.53 1uehA1 LYS 161 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1uehA1 LYS 161 HG3 -0.02 0.15 0.06 -0.04 1.46 1.61 1uehA1 LYS 161 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 1uehA1 LYS 161 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 1uehA1 LYS 161 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1uehA1 LYS 161 HE3 0.12 0.01 -0.07 -0.04 2.99 3.01 1uehA1 VAL 162 H -0.05 0.48 -0.20 -0.55 8.24 7.92 1uehA1 VAL 162 HA -0.03 0.17 0.50 -0.75 4.13 4.02 1uehA1 VAL 162 HB -0.04 0.08 0.16 -0.04 2.12 2.28 1uehA1 VAL 162 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 1uehA1 VAL 162 HG23 -0.05 0.05 -0.12 -0.04 0.95 0.79 1uehA1 GLN 163 H -0.03 0.52 -0.16 -0.55 8.47 8.26 1uehA1 GLN 163 HA -0.02 0.03 0.47 -0.75 4.36 4.08 1uehA1 GLN 163 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.21 1uehA1 GLN 163 HB3 -0.02 0.09 0.21 -0.04 2.02 2.25 1uehA1 GLN 163 HG2 -0.01 0.01 -0.11 -0.04 2.40 2.25 1uehA1 GLN 163 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.40 1uehA1 GLN 163 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.86 1uehA1 GLN 163 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1uehA1 GLN 164 H -0.02 0.49 -0.19 -0.55 8.47 8.20 1uehA1 GLN 164 HA -0.01 0.07 0.52 -0.75 4.36 4.18 1uehA1 GLN 164 HB2 -0.01 0.00 0.14 -0.04 2.15 2.24 1uehA1 GLN 164 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 1uehA1 GLN 164 HG2 -0.01 0.16 0.05 -0.04 2.40 2.55 1uehA1 GLN 164 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.27 1uehA1 GLN 164 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.84 1uehA1 GLN 164 HE22 -0.01 -0.01 -0.23 -0.04 7.69 7.40 1uehA1 GLY 165 H -0.01 0.33 -0.70 -0.55 8.43 7.49 1uehA1 GLY 165 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1uehA1 GLY 165 HA3 -0.01 0.06 0.49 -0.51 4.01 4.04 1uehA1 ASN 166 H -0.01 0.31 -0.18 -0.55 8.53 8.09 1uehA1 ASN 166 HA -0.01 0.15 0.68 -0.75 4.76 4.83 1uehA1 ASN 166 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.87 1uehA1 ASN 166 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1uehA1 ASN 166 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1uehA1 ASN 166 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.64 1uehA1 LEU 167 H -0.02 0.31 -0.21 -0.55 8.37 7.90 1uehA1 LEU 167 HA -0.02 0.15 0.85 -0.75 4.35 4.58 1uehA1 LEU 167 HB2 -0.03 0.03 -0.27 -0.04 1.64 1.33 1uehA1 LEU 167 HB3 -0.04 -0.05 -0.33 -0.04 1.64 1.18 1uehA1 LEU 167 HG -0.05 0.01 -0.48 -0.04 1.64 1.08 1uehA1 LEU 167 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 1uehA1 LEU 167 HD23 -0.09 0.03 -0.09 -0.04 0.89 0.70 1uehA1 GLN 168 H -0.02 0.15 0.09 -0.55 8.47 8.15 1uehA1 GLN 168 HA -0.02 0.27 0.81 -0.75 4.36 4.67 1uehA1 GLN 168 HB2 -0.01 -0.10 0.04 -0.04 2.15 2.04 1uehA1 GLN 168 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1uehA1 GLN 168 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.31 1uehA1 GLN 168 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 1uehA1 GLN 168 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.93 1uehA1 GLN 168 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.58 1uehA1 PRO 169 HA -0.03 0.09 0.41 -0.51 4.44 4.40 1uehA1 PRO 169 HB2 -0.02 0.00 0.09 -0.04 2.28 2.31 1uehA1 PRO 169 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1uehA1 PRO 169 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1uehA1 PRO 169 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 1uehA1 PRO 169 HD2 -0.02 0.07 0.22 -0.04 3.68 3.92 1uehA1 PRO 169 HD3 -0.02 0.29 0.26 -0.04 3.65 4.14 1uehA1 ASP 170 H -0.01 0.12 -0.19 -0.55 8.40 7.77 1uehA1 ASP 170 HA -0.01 0.19 0.47 -0.75 4.63 4.53 1uehA1 ASP 170 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 1uehA1 ASP 170 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.69 1uehA1 GLN 171 H -0.01 0.37 -0.52 -0.55 8.47 7.76 1uehA1 GLN 171 HA -0.00 0.10 0.57 -0.75 4.36 4.27 1uehA1 GLN 171 HB2 -0.02 0.10 0.04 -0.04 2.15 2.23 1uehA1 GLN 171 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1uehA1 GLN 171 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.36 1uehA1 GLN 171 HG3 -0.01 -0.10 -0.02 -0.04 2.39 2.22 1uehA1 GLN 171 HE21 -0.01 0.07 0.01 -0.04 6.97 7.00 1uehA1 GLN 171 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1uehA1 ILE 172 H -0.02 0.38 -0.23 -0.55 8.25 7.83 1uehA1 ILE 172 HA -0.03 -0.02 0.42 -0.75 4.18 3.80 1uehA1 ILE 172 HB -0.03 0.13 0.18 -0.04 1.89 2.13 1uehA1 ILE 172 HG12 -0.08 -0.03 -0.06 -0.04 1.49 1.28 1uehA1 ILE 172 HG13 -0.05 0.06 0.02 -0.04 1.21 1.21 1uehA1 ILE 172 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1uehA1 ILE 172 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.71 1uehA1 ASP 173 H 0.01 0.08 0.25 -0.55 8.40 8.19 1uehA1 ASP 173 HA 0.04 0.29 0.86 -0.75 4.63 5.06 1uehA1 ASP 173 HB2 0.05 -0.13 0.20 -0.04 2.71 2.78 1uehA1 ASP 173 HB3 0.02 0.19 -0.10 -0.04 2.70 2.77 1uehA1 GLU 174 H 0.09 0.23 0.15 -0.55 8.60 8.53 1uehA1 GLU 174 HA 0.33 0.09 0.43 -0.75 4.29 4.38 1uehA1 GLU 174 HB2 0.11 -0.03 0.16 -0.04 2.09 2.29 1uehA1 GLU 174 HB3 0.20 0.07 -0.08 -0.04 1.99 2.15 1uehA1 GLU 174 HG2 0.16 0.01 0.05 -0.04 2.34 2.52 1uehA1 GLU 174 HG3 0.10 0.00 0.09 -0.04 2.34 2.48 1uehA1 GLU 175 H 0.10 0.13 -0.07 -0.55 8.60 8.21 1uehA1 GLU 175 HA 0.15 0.12 0.43 -0.75 4.29 4.23 1uehA1 GLU 175 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 1uehA1 GLU 175 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 1uehA1 GLU 175 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 1uehA1 GLU 175 HG3 0.05 0.02 -0.17 -0.04 2.34 2.19 1uehA1 MET 176 H 0.05 0.04 -0.37 -0.55 8.47 7.65 1uehA1 MET 176 HA 0.04 0.13 0.39 -0.75 4.52 4.33 1uehA1 MET 176 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1uehA1 MET 176 HB3 -0.02 -0.05 0.16 -0.04 2.03 2.08 1uehA1 MET 176 HG2 -0.11 0.01 -0.31 -0.04 2.63 2.17 1uehA1 MET 176 HG3 0.06 0.03 -0.01 -0.04 2.56 2.60 1uehA1 MET 176 HE3 -0.00 0.04 -0.04 -0.04 2.10 2.06 1uehA1 LEU 177 H -0.01 0.47 -0.06 -0.55 8.37 8.22 1uehA1 LEU 177 HA -0.24 0.07 0.39 -0.75 4.35 3.82 1uehA1 LEU 177 HB2 -0.19 0.00 0.03 -0.04 1.64 1.43 1uehA1 LEU 177 HB3 -0.23 0.06 0.09 -0.04 1.64 1.52 1uehA1 LEU 177 HG -1.22 -0.03 -0.17 -0.04 1.64 0.18 1uehA1 LEU 177 HD13 -0.38 0.00 -0.05 -0.04 0.93 0.46 1uehA1 LEU 177 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.48 1uehA1 ASN 178 H 0.07 0.59 -0.21 -0.55 8.53 8.43 1uehA1 ASN 178 HA -0.19 -0.08 0.34 -0.75 4.76 4.08 1uehA1 ASN 178 HB2 0.47 0.01 0.10 -0.04 2.88 3.42 1uehA1 ASN 178 HB3 0.16 0.17 0.12 -0.04 2.79 3.21 1uehA1 ASN 178 HD21 0.19 0.06 -0.05 -0.04 7.03 7.19 1uehA1 ASN 178 HD22 0.15 0.04 -0.09 -0.04 7.74 7.79 1uehA1 GLN 179 H -0.02 0.38 -0.41 -0.55 8.47 7.86 1uehA1 GLN 179 HA -0.31 0.06 0.41 -0.75 4.36 3.76 1uehA1 GLN 179 HB2 -0.09 0.10 0.12 -0.04 2.15 2.24 1uehA1 GLN 179 HB3 -0.33 -0.06 0.13 -0.04 2.02 1.71 1uehA1 GLN 179 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.30 1uehA1 GLN 179 HG3 -0.01 0.11 0.06 -0.04 2.39 2.51 1uehA1 GLN 179 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.83 1uehA1 GLN 179 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1uehA1 HIS 180 H -0.13 0.49 -0.63 -0.55 8.41 7.59 1uehA1 HIS 180 HA -0.27 0.20 1.00 -0.75 4.63 4.80 1uehA1 HIS 180 HB2 -0.25 0.02 0.07 -0.04 3.26 3.06 1uehA1 HIS 180 HB3 -0.19 -0.12 0.22 -0.04 3.20 3.07 1uehA1 HIS 180 HD2 -0.11 -0.07 -0.02 -0.04 6.97 6.73 1uehA1 HIS 180 HE1 -0.10 -0.05 -0.08 -0.04 7.75 7.47 1uehA1 VAL 181 H -0.16 0.40 -0.01 -0.55 8.24 7.93 1uehA1 VAL 181 HA -0.17 0.12 0.83 -0.75 4.13 4.16 1uehA1 VAL 181 HB -0.14 -0.20 0.06 -0.04 2.12 1.80 1uehA1 VAL 181 HG13 -0.74 0.05 -0.05 -0.04 0.97 0.19 1uehA1 VAL 181 HG23 -0.08 0.11 -0.05 -0.04 0.95 0.89 1uehA1 CYS 182 H 0.02 -0.01 0.10 -0.55 8.50 8.06 1uehA1 CYS 182 HA 0.08 0.07 0.35 -0.75 4.58 4.32 1uehA1 CYS 182 HB2 0.17 -0.07 0.05 -0.04 2.97 3.08 1uehA1 CYS 182 HB3 0.11 0.04 -0.03 -0.04 2.97 3.05 1uehA1 MET 183 H -0.02 0.12 0.12 -0.55 8.47 8.15 1uehA1 MET 183 HA -0.08 0.01 0.28 -0.75 4.52 3.97 1uehA1 MET 183 HB2 0.07 0.17 -0.13 -0.04 2.15 2.22 1uehA1 MET 183 HB3 0.07 0.07 0.06 -0.04 2.03 2.18 1uehA1 MET 183 HG2 0.00 0.04 -0.10 -0.04 2.63 2.53 1uehA1 MET 183 HG3 0.02 -0.18 -0.41 -0.04 2.56 1.95 1uehA1 MET 183 HE3 -0.03 -0.01 -0.17 -0.04 2.10 1.85 1uehA1 HIS 184 H -0.05 0.26 -0.29 -0.55 8.41 7.79 1uehA1 HIS 184 HA 0.05 0.07 0.23 -0.75 4.63 4.22 1uehA1 HIS 184 HB2 0.00 -0.04 -0.02 -0.04 3.26 3.16 1uehA1 HIS 184 HB3 -0.02 0.18 0.10 -0.04 3.20 3.42 1uehA1 HIS 184 HD2 -0.03 -0.01 -0.27 -0.04 6.97 6.62 1uehA1 HIS 184 HE1 -0.09 -0.08 -0.02 -0.04 7.75 7.51 1uehA1 GLU 185 H -0.55 -0.07 -0.35 -0.55 8.60 7.08 1uehA1 GLU 185 HA 0.01 0.13 0.48 -0.75 4.29 4.15 1uehA1 GLU 185 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1uehA1 GLU 185 HB3 -0.24 -0.04 0.02 -0.04 1.99 1.69 1uehA1 GLU 185 HG2 -0.11 0.08 -0.32 -0.04 2.34 1.95 1uehA1 GLU 185 HG3 -0.10 0.03 -0.08 -0.04 2.34 2.15 1uehA1 LEU 186 H -0.04 0.34 -0.40 -0.55 8.37 7.72 1uehA1 LEU 186 HA -0.03 0.13 0.66 -0.75 4.35 4.35 1uehA1 LEU 186 HB2 -0.01 0.10 -0.03 -0.04 1.64 1.66 1uehA1 LEU 186 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.48 1uehA1 LEU 186 HG -0.08 -0.16 -0.09 -0.04 1.64 1.27 1uehA1 LEU 186 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 1uehA1 LEU 186 HD23 -0.07 0.03 -0.16 -0.04 0.89 0.65 1uehA1 ALA 187 H -0.01 0.06 0.07 -0.55 8.40 7.97 1uehA1 ALA 187 HA 0.06 0.09 0.42 -0.75 4.34 4.15 1uehA1 ALA 187 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 1uehA1 PRO 188 HA 0.09 0.03 0.38 -0.51 4.44 4.43 1uehA1 PRO 188 HB2 0.07 0.02 -0.08 -0.04 2.28 2.24 1uehA1 PRO 188 HB3 0.08 -0.00 0.05 -0.04 2.02 2.10 1uehA1 PRO 188 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 1uehA1 PRO 188 HG3 0.08 0.07 0.06 -0.04 2.03 2.21 1uehA1 PRO 188 HD2 0.07 0.06 0.18 -0.04 3.68 3.94 1uehA1 PRO 188 HD3 0.07 0.18 0.21 -0.04 3.65 4.06 1uehA1 VAL 189 H -0.08 0.09 0.09 -0.55 8.24 7.80 1uehA1 VAL 189 HA -0.42 0.05 0.36 -0.75 4.13 3.38 1uehA1 VAL 189 HB -0.19 0.06 -0.05 -0.04 2.12 1.91 1uehA1 VAL 189 HG13 -0.25 -0.03 -0.32 -0.04 0.97 0.33 1uehA1 VAL 189 HG23 -0.65 -0.02 -0.12 -0.04 0.95 0.13 1uehA1 ASP 190 H -0.11 0.53 0.40 -0.55 8.40 8.67 1uehA1 ASP 190 HA 0.04 0.17 0.67 -0.75 4.63 4.76 1uehA1 ASP 190 HB2 -0.34 0.01 0.22 -0.04 2.71 2.55 1uehA1 ASP 190 HB3 -0.72 0.03 0.06 -0.04 2.70 2.04 1uehA1 LEU 191 H -0.13 0.28 0.24 -0.55 8.37 8.21 1uehA1 LEU 191 HA 0.00 0.34 0.96 -0.75 4.35 4.89 1uehA1 LEU 191 HB2 -0.20 0.09 -0.19 -0.04 1.64 1.29 1uehA1 LEU 191 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 1uehA1 LEU 191 HG -0.05 -0.08 -0.42 -0.04 1.64 1.05 1uehA1 LEU 191 HD13 0.05 0.03 -0.12 -0.04 0.93 0.85 1uehA1 LEU 191 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 1uehA1 VAL 192 H -0.04 0.77 0.31 -0.55 8.24 8.74 1uehA1 VAL 192 HA -0.05 0.20 1.04 -0.75 4.13 4.56 1uehA1 VAL 192 HB -0.08 0.01 0.12 -0.04 2.12 2.13 1uehA1 VAL 192 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.71 1uehA1 VAL 192 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.64 1uehA1 ILE 193 H -0.07 0.69 0.44 -0.55 8.25 8.76 1uehA1 ILE 193 HA 0.01 0.35 1.10 -0.75 4.18 4.89 1uehA1 ILE 193 HB -0.20 -0.05 0.15 -0.04 1.89 1.75 1uehA1 ILE 193 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.38 1uehA1 ILE 193 HG13 -0.07 -0.03 -0.31 -0.04 1.21 0.75 1uehA1 ILE 193 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.62 1uehA1 ILE 193 HD13 -0.25 -0.00 -0.11 -0.04 0.88 0.47 1uehA1 ARG 194 H -0.07 0.72 0.40 -0.55 8.46 8.96 1uehA1 ARG 194 HA -0.06 0.16 1.17 -0.75 4.34 4.85 1uehA1 ARG 194 HB2 0.11 -0.04 0.05 -0.04 1.90 1.99 1uehA1 ARG 194 HB3 0.34 0.01 0.21 -0.04 1.80 2.32 1uehA1 ARG 194 HG2 0.09 0.10 -0.13 -0.04 1.67 1.69 1uehA1 ARG 194 HG3 0.02 -0.06 0.18 -0.04 1.67 1.77 1uehA1 ARG 194 HD2 0.17 0.06 0.05 -0.04 3.22 3.45 1uehA1 ARG 194 HD3 0.17 0.06 -0.02 -0.04 3.22 3.39 1uehA1 THR 195 H -0.05 0.37 0.30 -0.55 8.28 8.35 1uehA1 THR 195 HA 0.11 0.17 0.86 -0.75 4.39 4.77 1uehA1 THR 195 HB 0.20 0.28 0.11 -0.04 4.32 4.87 1uehA1 THR 195 HG23 0.08 -0.02 -0.10 -0.04 1.22 1.15 1uehA1 GLY 196 H 0.11 0.56 0.01 -0.55 8.43 8.56 1uehA1 GLY 196 HA2 0.08 -0.02 0.23 -0.51 4.01 3.79 1uehA1 GLY 196 HA3 0.05 -0.06 0.41 -0.51 4.01 3.90 1uehA1 GLY 197 H 0.02 0.46 -0.18 -0.55 8.43 8.18 1uehA1 GLY 197 HA2 -0.05 -0.03 0.14 -0.51 4.01 3.56 1uehA1 GLY 197 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 1uehA1 GLU 198 H -0.08 0.13 -0.33 -0.55 8.60 7.77 1uehA1 GLU 198 HA -0.15 0.14 0.60 -0.75 4.29 4.14 1uehA1 GLU 198 HB2 -0.05 0.01 0.00 -0.04 2.09 2.01 1uehA1 GLU 198 HB3 -0.06 -0.06 -0.03 -0.04 1.99 1.80 1uehA1 GLU 198 HG2 -0.02 0.07 -0.07 -0.04 2.34 2.28 1uehA1 GLU 198 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 1uehA1 HIS 199 H -0.12 0.14 0.03 -0.55 8.41 7.91 1uehA1 HIS 199 HA -1.38 0.25 0.87 -0.75 4.63 3.62 1uehA1 HIS 199 HB2 -0.32 -0.02 0.19 -0.04 3.26 3.06 1uehA1 HIS 199 HB3 -0.74 0.03 0.11 -0.04 3.20 2.56 1uehA1 HIS 199 HD2 -0.31 0.01 -0.09 -0.04 6.97 6.54 1uehA1 HIS 199 HE1 -0.06 0.04 -0.01 -0.04 7.75 7.68 1uehA1 ARG 200 H -0.08 0.36 -0.16 -0.55 8.46 8.02 1uehA1 ARG 200 HA 0.04 0.21 0.55 -0.75 4.34 4.38 1uehA1 ARG 200 HB2 0.05 -0.23 0.12 -0.04 1.90 1.80 1uehA1 ARG 200 HB3 0.00 0.18 -0.01 -0.04 1.80 1.92 1uehA1 ARG 200 HG2 -0.02 -0.06 -0.21 -0.04 1.67 1.34 1uehA1 ARG 200 HG3 0.05 -0.00 -0.22 -0.04 1.67 1.45 1uehA1 ARG 200 HD2 0.03 -0.06 -0.03 -0.04 3.22 3.12 1uehA1 ARG 200 HD3 0.01 0.07 -0.07 -0.04 3.22 3.20 1uehA1 ILE 201 H 0.11 0.14 0.13 -0.55 8.25 8.07 1uehA1 ILE 201 HA 0.19 0.23 0.53 -0.75 4.18 4.38 1uehA1 ILE 201 HB 0.10 -0.08 0.05 -0.04 1.89 1.91 1uehA1 ILE 201 HG12 0.13 -0.01 -0.04 -0.04 1.49 1.53 1uehA1 ILE 201 HG13 0.07 0.10 -0.04 -0.04 1.21 1.30 1uehA1 ILE 201 HG23 0.10 -0.07 -0.14 -0.04 0.93 0.78 1uehA1 ILE 201 HD13 0.16 0.04 -0.18 -0.04 0.88 0.86 1uehA1 SER 202 H 0.10 0.05 -0.04 -0.55 8.46 8.03 1uehA1 SER 202 HA 0.10 0.04 0.26 -0.75 4.49 4.14 1uehA1 SER 202 HB2 0.18 0.14 -0.23 -0.04 3.95 4.00 1uehA1 SER 202 HB3 0.14 0.01 0.12 -0.04 3.93 4.16 1uehA1 ASN 203 H 0.11 0.04 -0.27 -0.55 8.53 7.86 1uehA1 ASN 203 HA 0.10 0.02 0.25 -0.75 4.76 4.37 1uehA1 ASN 203 HB2 0.09 0.00 -0.11 -0.04 2.88 2.82 1uehA1 ASN 203 HB3 0.14 0.23 0.02 -0.04 2.79 3.14 1uehA1 ASN 203 HD21 0.07 -0.15 0.11 -0.04 7.03 7.01 1uehA1 ASN 203 HD22 0.09 0.16 0.11 -0.04 7.74 8.06 1uehA1 PHE 204 H 0.19 0.34 -0.48 -0.55 8.34 7.83 1uehA1 PHE 204 HA -0.53 0.06 0.41 -0.75 4.62 3.80 1uehA1 PHE 204 HB2 -0.26 0.12 0.06 -0.04 3.15 3.03 1uehA1 PHE 204 HB3 -0.12 0.09 0.08 -0.04 3.06 3.07 1uehA1 PHE 204 HD2 -0.52 0.05 -0.06 -0.04 7.28 6.70 1uehA1 PHE 204 HE2 -0.33 -0.00 -0.20 -0.04 7.38 6.81 1uehA1 PHE 204 HZ -0.19 0.08 -0.28 -0.04 7.32 6.89 1uehA1 LEU 205 H -1.43 0.16 -0.01 -0.55 8.37 6.55 1uehA1 LEU 205 HA -0.01 -0.04 0.35 -0.75 4.35 3.90 1uehA1 LEU 205 HB2 -0.45 0.08 -0.09 -0.04 1.64 1.14 1uehA1 LEU 205 HB3 -0.24 -0.05 -0.08 -0.04 1.64 1.23 1uehA1 LEU 205 HG -2.12 -0.06 -0.01 -0.04 1.64 -0.59 1uehA1 LEU 205 HD13 -0.54 0.04 -0.12 -0.04 0.93 0.27 1uehA1 LEU 205 HD23 -0.49 0.01 -0.12 -0.04 0.89 0.25 1uehA1 LEU 206 H 0.08 -0.02 0.16 -0.55 8.37 8.04 1uehA1 LEU 206 HA 0.00 0.28 0.82 -0.75 4.35 4.70 1uehA1 LEU 206 HB2 0.10 -0.09 0.05 -0.04 1.64 1.66 1uehA1 LEU 206 HB3 0.06 0.10 -0.12 -0.04 1.64 1.64 1uehA1 LEU 206 HG 0.07 0.04 -0.23 -0.04 1.64 1.48 1uehA1 LEU 206 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.83 1uehA1 LEU 206 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 1uehA1 TRP 207 H 0.25 0.08 0.15 -0.55 7.97 7.90 1uehA1 TRP 207 HA -0.04 0.15 0.41 -0.75 4.62 4.38 1uehA1 TRP 207 HB2 -0.03 -0.00 0.12 -0.04 3.23 3.28 1uehA1 TRP 207 HB3 -0.02 -0.06 0.11 -0.04 3.23 3.22 1uehA1 TRP 207 HD1 0.00 0.03 -0.34 -0.04 7.22 6.88 1uehA1 TRP 207 HE1 0.02 0.06 -0.05 -0.04 10.20 10.20 1uehA1 TRP 207 HE3 -0.03 -0.06 -0.00 -0.04 7.59 7.46 1uehA1 TRP 207 HZ2 0.01 0.11 0.01 -0.04 7.44 7.53 1uehA1 TRP 207 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.04 1uehA1 TRP 207 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11 1uehA1 GLN 208 H 0.18 -0.09 -0.21 -0.55 8.47 7.80 1uehA1 GLN 208 HA 0.15 0.19 0.30 -0.75 4.36 4.25 1uehA1 GLN 208 HB2 -0.05 -0.14 -0.09 -0.04 2.15 1.82 1uehA1 GLN 208 HB3 -0.04 0.07 -0.01 -0.04 2.02 1.99 1uehA1 GLN 208 HG2 0.06 0.16 -0.07 -0.04 2.40 2.51 1uehA1 GLN 208 HG3 0.23 0.09 -0.06 -0.04 2.39 2.62 1uehA1 GLN 208 HE21 0.13 -0.20 0.00 -0.04 6.97 6.85 1uehA1 GLN 208 HE22 0.08 0.61 -0.04 -0.04 7.69 8.30 1uehA1 ILE 209 H -0.07 0.20 -0.69 -0.55 8.25 7.15 1uehA1 ILE 209 HA -0.08 0.27 0.68 -0.75 4.18 4.30 1uehA1 ILE 209 HB -0.07 0.06 -0.00 -0.04 1.89 1.84 1uehA1 ILE 209 HG12 -0.06 -0.11 -0.23 -0.04 1.49 1.05 1uehA1 ILE 209 HG13 -0.08 0.12 -0.34 -0.04 1.21 0.87 1uehA1 ILE 209 HG23 -0.15 -0.05 -0.27 -0.04 0.93 0.43 1uehA1 ILE 209 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1uehA1 ALA 210 H -0.21 0.29 -0.34 -0.55 8.40 7.60 1uehA1 ALA 210 HA -0.32 0.00 0.35 -0.75 4.34 3.61 1uehA1 ALA 210 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 1uehA1 TYR 211 H -0.02 0.10 -0.31 -0.55 8.29 7.50 1uehA1 TYR 211 HA -0.02 0.26 1.01 -0.75 4.56 5.06 1uehA1 TYR 211 HB2 -0.01 0.02 -0.00 -0.04 3.06 3.03 1uehA1 TYR 211 HB3 0.00 0.02 0.14 -0.04 2.98 3.11 1uehA1 TYR 211 HD2 -0.04 0.03 -0.04 -0.04 7.15 7.05 1uehA1 TYR 211 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.67 1uehA1 ALA 212 H -0.01 0.15 -0.27 -0.55 8.40 7.73 1uehA1 ALA 212 HA 0.09 0.20 0.49 -0.75 4.34 4.37 1uehA1 ALA 212 HB3 -0.03 -0.00 -0.23 -0.04 1.41 1.11 1uehA1 GLU 213 H 0.16 0.67 0.35 -0.55 8.60 9.24 1uehA1 GLU 213 HA 0.10 0.04 0.54 -0.75 4.29 4.22 1uehA1 GLU 213 HB2 0.25 0.09 0.20 -0.04 2.09 2.59 1uehA1 GLU 213 HB3 0.28 -0.01 0.26 -0.04 1.99 2.48 1uehA1 GLU 213 HG2 0.22 -0.03 -0.18 -0.04 2.34 2.31 1uehA1 GLU 213 HG3 0.14 -0.05 -0.33 -0.04 2.34 2.07 1uehA1 LEU 214 H 0.04 0.19 0.17 -0.55 8.37 8.23 1uehA1 LEU 214 HA -0.13 0.13 0.91 -0.75 4.35 4.50 1uehA1 LEU 214 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1uehA1 LEU 214 HB3 -0.30 -0.06 -0.06 -0.04 1.64 1.18 1uehA1 LEU 214 HG 0.02 0.21 -0.14 -0.04 1.64 1.69 1uehA1 LEU 214 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 1uehA1 LEU 214 HD23 -0.03 0.00 -0.19 -0.04 0.89 0.63 1uehA1 TYR 215 H -0.19 0.78 0.31 -0.55 8.29 8.64 1uehA1 TYR 215 HA -0.10 0.12 0.89 -0.75 4.56 4.72 1uehA1 TYR 215 HB2 -0.02 0.05 -0.12 -0.04 3.06 2.92 1uehA1 TYR 215 HB3 -0.08 -0.00 0.16 -0.04 2.98 3.01 1uehA1 TYR 215 HD2 0.04 -0.03 -0.11 -0.04 7.15 7.02 1uehA1 TYR 215 HE2 0.11 -0.02 -0.11 -0.04 6.85 6.78 1uehA1 PHE 216 H -0.23 0.25 0.17 -0.55 8.34 7.97 1uehA1 PHE 216 HA -0.07 0.23 1.02 -0.75 4.62 5.05 1uehA1 PHE 216 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 1uehA1 PHE 216 HB3 -0.20 0.05 -0.11 -0.04 3.06 2.76 1uehA1 PHE 216 HD2 0.00 0.09 0.01 -0.04 7.28 7.34 1uehA1 PHE 216 HE2 0.04 0.06 -0.13 -0.04 7.38 7.31 1uehA1 PHE 216 HZ 0.05 -0.05 -0.28 -0.04 7.32 7.00 1uehA1 THR 217 H 0.08 0.71 0.37 -0.55 8.28 8.89 1uehA1 THR 217 HA -0.01 0.20 0.90 -0.75 4.39 4.74 1uehA1 THR 217 HB 0.07 0.12 -0.14 -0.04 4.32 4.33 1uehA1 THR 217 HG23 0.32 0.02 -0.07 -0.04 1.22 1.45 1uehA1 ASP 218 H 0.06 0.22 0.14 -0.55 8.40 8.27 1uehA1 ASP 218 HA 0.05 0.05 0.55 -0.75 4.63 4.53 1uehA1 ASP 218 HB2 0.06 0.01 0.06 -0.04 2.71 2.80 1uehA1 ASP 218 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 1uehA1 VAL 219 H 0.12 0.02 -0.21 -0.55 8.24 7.63 1uehA1 VAL 219 HA 0.11 0.06 0.31 -0.75 4.13 3.86 1uehA1 VAL 219 HB 0.25 -0.02 -0.06 -0.04 2.12 2.25 1uehA1 VAL 219 HG13 0.11 0.07 -0.27 -0.04 0.97 0.84 1uehA1 VAL 219 HG23 0.09 -0.00 0.00 -0.04 0.95 1.00 1uehA1 LEU 220 H 0.16 0.11 0.16 -0.55 8.37 8.25 1uehA1 LEU 220 HA 0.16 0.13 0.66 -0.75 4.35 4.54 1uehA1 LEU 220 HB2 0.30 -0.04 0.05 -0.04 1.64 1.91 1uehA1 LEU 220 HB3 0.23 0.01 0.09 -0.04 1.64 1.92 1uehA1 LEU 220 HG 0.17 0.03 0.10 -0.04 1.64 1.89 1uehA1 LEU 220 HD13 0.26 0.01 -0.04 -0.04 0.93 1.11 1uehA1 LEU 220 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 1uehA1 TRP 221 H 0.25 0.37 0.12 -0.55 7.97 8.15 1uehA1 TRP 221 HA -0.05 0.04 0.09 -0.75 4.62 3.95 1uehA1 TRP 221 HB2 -0.10 0.02 -0.26 -0.04 3.23 2.85 1uehA1 TRP 221 HB3 -0.10 -0.11 -0.15 -0.04 3.23 2.82 1uehA1 TRP 221 HD1 -0.11 -0.10 -0.05 -0.04 7.22 6.92 1uehA1 TRP 221 HE1 -0.09 0.25 0.01 -0.04 10.20 10.33 1uehA1 TRP 221 HE3 -0.40 -0.03 -0.05 -0.04 7.59 7.07 1uehA1 TRP 221 HZ2 -0.07 0.01 -0.31 -0.04 7.44 7.02 1uehA1 TRP 221 HZ3 -1.27 0.00 -0.12 -0.04 7.13 5.70 1uehA1 TRP 221 HH2 -0.22 0.03 -0.12 -0.04 7.19 6.83 1uehA1 PRO 222 HA -0.73 0.14 0.24 -0.51 4.44 3.58 1uehA1 PRO 222 HB2 -2.48 0.04 -0.13 -0.04 2.28 -0.34 1uehA1 PRO 222 HB3 -1.61 0.02 -0.07 -0.04 2.02 0.32 1uehA1 PRO 222 HG2 -0.71 0.03 0.00 -0.04 2.03 1.30 1uehA1 PRO 222 HG3 -0.46 0.05 -0.07 -0.04 2.03 1.51 1uehA1 PRO 222 HD2 -0.19 0.08 -0.31 -0.04 3.68 3.22 1uehA1 PRO 222 HD3 0.02 -0.07 -0.22 -0.04 3.65 3.34 1uehA1 ASP 223 H -0.20 0.40 -0.42 -0.55 8.40 7.63 1uehA1 ASP 223 HA -0.09 0.18 0.72 -0.75 4.63 4.68 1uehA1 ASP 223 HB2 0.09 0.01 0.01 -0.04 2.71 2.78 1uehA1 ASP 223 HB3 0.07 -0.05 0.08 -0.04 2.70 2.76 1uehA1 PHE 224 H -0.23 0.45 -0.28 -0.55 8.34 7.72 1uehA1 PHE 224 HA -0.14 -0.09 0.42 -0.75 4.62 4.06 1uehA1 PHE 224 HB2 -0.15 -0.04 -0.07 -0.04 3.15 2.85 1uehA1 PHE 224 HB3 -0.88 0.12 0.11 -0.04 3.06 2.36 1uehA1 PHE 224 HD2 -0.15 -0.01 -0.18 -0.04 7.28 6.90 1uehA1 PHE 224 HE2 -0.17 0.02 -0.17 -0.04 7.38 7.01 1uehA1 PHE 224 HZ -0.32 0.05 -0.23 -0.04 7.32 6.79 1uehA1 ASP 225 H -0.38 0.01 0.20 -0.55 8.40 7.69 1uehA1 ASP 225 HA -0.19 0.35 0.86 -0.75 4.63 4.90 1uehA1 ASP 225 HB2 -0.11 -0.12 0.20 -0.04 2.71 2.64 1uehA1 ASP 225 HB3 -0.12 0.19 -0.03 -0.04 2.70 2.69 1uehA1 GLU 226 H -0.11 0.23 0.14 -0.55 8.60 8.30 1uehA1 GLU 226 HA -0.36 0.15 0.43 -0.75 4.29 3.75 1uehA1 GLU 226 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 1uehA1 GLU 226 HB3 0.08 0.08 0.05 -0.04 1.99 2.15 1uehA1 GLU 226 HG2 0.08 0.07 0.00 -0.04 2.34 2.45 1uehA1 GLU 226 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 1uehA1 GLN 227 H -0.15 0.10 -0.15 -0.55 8.47 7.73 1uehA1 GLN 227 HA -0.08 0.15 0.44 -0.75 4.36 4.11 1uehA1 GLN 227 HB2 -0.09 -0.03 0.04 -0.04 2.15 2.03 1uehA1 GLN 227 HB3 -0.06 0.06 0.00 -0.04 2.02 1.98 1uehA1 GLN 227 HG2 -0.02 0.06 -0.00 -0.04 2.40 2.40 1uehA1 GLN 227 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.28 1uehA1 GLN 227 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1uehA1 GLN 227 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.60 1uehA1 ASP 228 H -0.36 0.05 -0.33 -0.55 8.40 7.21 1uehA1 ASP 228 HA -0.23 0.09 0.48 -0.75 4.63 4.22 1uehA1 ASP 228 HB2 -1.28 0.17 0.08 -0.04 2.71 1.64 1uehA1 ASP 228 HB3 -1.23 0.03 -0.08 -0.04 2.70 1.37 1uehA1 PHE 229 H -0.50 0.41 -0.26 -0.55 8.34 7.43 1uehA1 PHE 229 HA -0.09 0.03 0.35 -0.75 4.62 4.16 1uehA1 PHE 229 HB2 -0.57 0.05 0.04 -0.04 3.15 2.63 1uehA1 PHE 229 HB3 -1.52 0.11 0.02 -0.04 3.06 1.63 1uehA1 PHE 229 HD2 -0.03 -0.05 -0.02 -0.04 7.28 7.14 1uehA1 PHE 229 HE2 0.14 0.04 -0.07 -0.04 7.38 7.45 1uehA1 PHE 229 HZ 0.14 0.01 -0.09 -0.04 7.32 7.34 1uehA1 GLU 230 H -0.25 0.49 -0.16 -0.55 8.60 8.14 1uehA1 GLU 230 HA 0.11 0.07 0.37 -0.75 4.29 4.09 1uehA1 GLU 230 HB2 0.07 0.05 0.10 -0.04 2.09 2.27 1uehA1 GLU 230 HB3 -0.02 0.03 0.16 -0.04 1.99 2.11 1uehA1 GLU 230 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.12 1uehA1 GLU 230 HG3 0.11 0.02 0.01 -0.04 2.34 2.45 1uehA1 GLY 231 H -0.08 0.52 -0.23 -0.55 8.43 8.09 1uehA1 GLY 231 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 1uehA1 GLY 231 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1uehA1 ALA 232 H -0.18 0.44 -0.30 -0.55 8.40 7.81 1uehA1 ALA 232 HA -1.23 0.01 0.45 -0.75 4.34 2.82 1uehA1 ALA 232 HB3 -0.33 0.03 0.03 -0.04 1.41 1.10 1uehA1 LEU 233 H 0.03 0.50 -0.16 -0.55 8.37 8.19 1uehA1 LEU 233 HA 0.08 0.03 0.40 -0.75 4.35 4.10 1uehA1 LEU 233 HB2 0.07 0.10 0.14 -0.04 1.64 1.90 1uehA1 LEU 233 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 1uehA1 LEU 233 HG 0.24 0.14 0.00 -0.04 1.64 1.98 1uehA1 LEU 233 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1uehA1 LEU 233 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.70 1uehA1 ASN 234 H 0.03 0.46 -0.22 -0.55 8.53 8.26 1uehA1 ASN 234 HA 0.08 0.06 0.50 -0.75 4.76 4.65 1uehA1 ASN 234 HB2 0.04 0.07 0.14 -0.04 2.88 3.09 1uehA1 ASN 234 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 1uehA1 ASN 234 HD21 0.05 -0.05 -0.07 -0.04 7.03 6.91 1uehA1 ASN 234 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 1uehA1 ALA 235 H 0.01 0.40 -0.27 -0.55 8.40 7.99 1uehA1 ALA 235 HA 0.10 0.02 0.42 -0.75 4.34 4.13 1uehA1 ALA 235 HB3 0.18 0.02 0.08 -0.04 1.41 1.64 1uehA1 PHE 236 H 0.18 0.40 -0.22 -0.55 8.34 8.15 1uehA1 PHE 236 HA 0.04 -0.01 0.46 -0.75 4.62 4.35 1uehA1 PHE 236 HB2 0.01 -0.09 0.07 -0.04 3.15 3.10 1uehA1 PHE 236 HB3 0.02 0.14 0.19 -0.04 3.06 3.36 1uehA1 PHE 236 HD2 0.05 0.04 -0.00 -0.04 7.28 7.33 1uehA1 PHE 236 HE2 0.07 0.05 -0.16 -0.04 7.38 7.30 1uehA1 PHE 236 HZ 0.05 0.05 -0.02 -0.04 7.32 7.36 1uehA1 ALA 237 H 0.14 0.52 -0.08 -0.55 8.40 8.43 1uehA1 ALA 237 HA -0.21 0.08 0.38 -0.75 4.34 3.83 1uehA1 ALA 237 HB3 0.08 -0.00 0.13 -0.04 1.41 1.58 1uehA1 ASN 238 H -0.01 0.28 -0.50 -0.55 8.53 7.76 1uehA1 ASN 238 HA -0.03 0.13 0.70 -0.75 4.76 4.80 1uehA1 ASN 238 HB2 0.03 0.07 0.12 -0.04 2.88 3.06 1uehA1 ASN 238 HB3 0.01 -0.12 0.15 -0.04 2.79 2.80 1uehA1 ASN 238 HD21 0.03 -0.14 -0.01 -0.04 7.03 6.87 1uehA1 ASN 238 HD22 0.04 0.74 0.13 -0.04 7.74 8.60 1uehA1 ARG 239 H -0.16 0.50 -0.36 -0.55 8.46 7.88 1uehA1 ARG 239 HA -0.02 -0.08 0.45 -0.75 4.34 3.94 1uehA1 ARG 239 HB2 -0.05 -0.16 0.12 -0.04 1.90 1.77 1uehA1 ARG 239 HB3 -0.11 0.06 0.20 -0.04 1.80 1.91 1uehA1 ARG 239 HG2 -0.33 0.19 0.05 -0.04 1.67 1.54 1uehA1 ARG 239 HG3 -0.14 -0.05 -0.31 -0.04 1.67 1.13 1uehA1 ARG 239 HD2 -0.09 -0.08 0.03 -0.04 3.22 3.04 1uehA1 ARG 239 HD3 -0.56 0.02 0.10 -0.04 3.22 2.73 1uehA1 GLU 240 H -0.01 0.01 0.09 -0.55 8.60 8.14 1uehA1 GLU 240 HA -0.03 0.29 0.70 -0.75 4.29 4.49 1uehA1 GLU 240 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 1uehA1 GLU 240 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1uehA1 GLU 240 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1uehA1 GLU 240 HG3 -0.02 0.29 -0.33 -0.04 2.34 2.23