============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 2 0.900 46.969 85.440 -84.330 -99.200 -91.000 PHE 5 1.000 43.363 95.047 -87.652 -99.200 -91.000 TYR 6 0.840 44.984 100.331 -90.653 -99.200 -91.000 TYR 10 0.840 55.263 103.246 -83.259 -99.200 -91.000 TYR 30 0.840 47.943 104.883 -68.264 -99.200 -91.000 TYR 36 0.840 47.843 101.973 -86.159 -99.200 -91.000 TYR 67 0.840 56.061 106.314 -72.675 -99.200 -91.000 TYR 87 0.840 38.033 97.460 -84.813 -99.200 -91.000 HIS 94 0.900 43.812 90.387 -88.085 -99.200 -91.000 TYR 99 0.840 39.544 79.655 -94.207 -99.200 -91.000 PHE 104 1.000 46.445 77.422 -98.633 -99.200 -91.000 TYR 112 0.840 47.118 92.176 -92.357 -99.200 -91.000 TRP 117 1.040 50.143 96.033 -94.736 -99.200 -91.000 TRP6 117 1.020 52.004 95.380 -93.409 -99.200 -91.000 PHE 123 1.000 42.173 98.517-105.876 -99.200 -91.000 HIS 125 0.900 40.461 98.820 -95.041 -99.200 -91.000 TYR 127 0.840 34.954 95.482 -96.971 -99.200 -91.000 PHE 130 1.000 40.918 91.207 -99.519 -99.200 -91.000 TRP 140 1.040 42.740 89.088-107.428 -99.200 -91.000 TRP6 140 1.020 43.256 89.445-105.152 -99.200 -91.000 TYR 157 0.840 36.565 83.779 -96.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1aA1 SER 3 HA 0.00 -0.02 0.17 -0.75 4.49 3.89 2a1aA1 SER 3 HB2 0.11 -0.00 0.05 -0.04 3.95 4.06 2a1aA1 SER 3 HB3 0.13 -0.12 0.09 -0.04 3.93 3.99 2a1aA1 HIS 4 H 0.43 0.10 0.08 -0.55 8.41 8.47 2a1aA1 HIS 4 HA 0.07 0.05 0.32 -0.75 4.63 4.32 2a1aA1 HIS 4 HB2 0.28 0.01 0.14 -0.04 3.26 3.64 2a1aA1 HIS 4 HB3 0.13 -0.04 -0.10 -0.04 3.20 3.14 2a1aA1 HIS 4 HD2 0.05 0.04 0.02 -0.04 6.97 7.04 2a1aA1 HIS 4 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2a1aA1 CYS 5 H 0.25 0.26 -0.01 -0.55 8.50 8.45 2a1aA1 CYS 5 HA -0.02 0.15 0.53 -0.75 4.58 4.49 2a1aA1 CYS 5 HB2 -0.01 -0.03 0.12 -0.04 2.97 3.01 2a1aA1 CYS 5 HB3 0.05 -0.05 -0.17 -0.04 2.97 2.76 2a1aA1 ARG 6 H -0.10 0.11 0.08 -0.55 8.46 8.01 2a1aA1 ARG 6 HA -0.52 -0.00 0.32 -0.75 4.34 3.39 2a1aA1 ARG 6 HB2 -0.31 0.06 0.16 -0.04 1.90 1.78 2a1aA1 ARG 6 HB3 -0.15 -0.01 -0.01 -0.04 1.80 1.58 2a1aA1 ARG 6 HG2 0.06 -0.12 0.03 -0.04 1.67 1.60 2a1aA1 ARG 6 HG3 0.03 0.06 -0.29 -0.04 1.67 1.43 2a1aA1 ARG 6 HD2 -0.10 0.14 -0.03 -0.04 3.22 3.18 2a1aA1 ARG 6 HD3 -0.07 -0.08 0.00 -0.04 3.22 3.04 2a1aA1 PHE 7 H -0.76 0.52 0.27 -0.55 8.34 7.81 2a1aA1 PHE 7 HA -0.41 0.10 0.34 -0.75 4.62 3.89 2a1aA1 PHE 7 HB2 -1.32 0.01 0.13 -0.04 3.15 1.93 2a1aA1 PHE 7 HB3 -0.33 -0.08 0.12 -0.04 3.06 2.72 2a1aA1 PHE 7 HD2 -0.25 -0.05 -0.06 -0.04 7.28 6.88 2a1aA1 PHE 7 HE2 -0.75 -0.04 -0.04 -0.04 7.38 6.50 2a1aA1 PHE 7 HZ -0.29 0.04 -0.00 -0.04 7.32 7.02 2a1aA1 TYR 8 H -0.29 0.21 -0.06 -0.55 8.29 7.60 2a1aA1 TYR 8 HA 0.10 0.14 0.91 -0.75 4.56 4.95 2a1aA1 TYR 8 HB2 -0.23 0.13 -0.07 -0.04 3.06 2.85 2a1aA1 TYR 8 HB3 -0.16 -0.07 0.07 -0.04 2.98 2.78 2a1aA1 TYR 8 HD2 -0.25 0.08 -0.13 -0.04 7.15 6.81 2a1aA1 TYR 8 HE2 -0.08 -0.04 -0.02 -0.04 6.85 6.67 2a1aA1 GLU 9 H -0.71 0.10 0.10 -0.55 8.60 7.54 2a1aA1 GLU 9 HA -2.80 0.07 0.35 -0.75 4.29 1.16 2a1aA1 GLU 9 HB2 -0.58 0.02 0.13 -0.04 2.09 1.61 2a1aA1 GLU 9 HB3 -0.38 -0.10 0.13 -0.04 1.99 1.60 2a1aA1 GLU 9 HG2 -0.25 -0.03 -0.15 -0.04 2.34 1.86 2a1aA1 GLU 9 HG3 -0.49 0.02 -0.03 -0.04 2.34 1.79 2a1aA1 ASN 10 H -0.24 0.00 -0.09 -0.55 8.53 7.66 2a1aA1 ASN 10 HA -0.12 -0.00 0.42 -0.75 4.76 4.31 2a1aA1 ASN 10 HB2 0.05 0.09 0.03 -0.04 2.88 3.00 2a1aA1 ASN 10 HB3 -0.04 -0.02 0.08 -0.04 2.79 2.77 2a1aA1 ASN 10 HD21 0.35 -0.12 -0.15 -0.04 7.03 7.07 2a1aA1 ASN 10 HD22 0.18 0.55 -0.06 -0.04 7.74 8.37 2a1aA1 LYS 11 H -0.01 0.04 0.18 -0.55 8.42 8.07 2a1aA1 LYS 11 HA -0.08 0.15 0.44 -0.75 4.32 4.08 2a1aA1 LYS 11 HB2 -0.07 0.05 0.11 -0.04 1.87 1.92 2a1aA1 LYS 11 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 2a1aA1 LYS 11 HG2 -0.57 -0.02 -0.11 -0.04 1.46 0.72 2a1aA1 LYS 11 HG3 -0.27 0.02 0.07 -0.04 1.46 1.24 2a1aA1 LYS 11 HD2 -0.05 0.01 0.02 -0.04 1.69 1.62 2a1aA1 LYS 11 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 2a1aA1 LYS 11 HE2 -0.11 -0.00 -0.02 -0.04 2.99 2.82 2a1aA1 LYS 11 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 2a1aA1 TYR 12 H 0.15 0.04 -0.02 -0.55 8.29 7.91 2a1aA1 TYR 12 HA -0.16 0.24 0.80 -0.75 4.56 4.69 2a1aA1 TYR 12 HB2 -0.06 -0.08 -0.04 -0.04 3.06 2.83 2a1aA1 TYR 12 HB3 -0.12 0.10 -0.01 -0.04 2.98 2.91 2a1aA1 TYR 12 HD2 -0.06 -0.03 -0.07 -0.04 7.15 6.95 2a1aA1 TYR 12 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.75 2a1aA1 PRO 13 HA -0.03 0.11 0.50 -0.51 4.44 4.51 2a1aA1 PRO 13 HB2 -0.13 0.05 -0.07 -0.04 2.28 2.09 2a1aA1 PRO 13 HB3 -0.59 0.02 -0.04 -0.04 2.02 1.37 2a1aA1 PRO 13 HG2 -0.15 -0.00 -0.16 -0.04 2.03 1.68 2a1aA1 PRO 13 HG3 -0.32 0.03 -0.08 -0.04 2.03 1.61 2a1aA1 PRO 13 HD2 -0.08 0.09 0.12 -0.04 3.68 3.77 2a1aA1 PRO 13 HD3 -0.84 0.17 0.07 -0.04 3.65 3.00 2a1aA1 GLU 14 H -0.00 0.11 0.10 -0.55 8.60 8.25 2a1aA1 GLU 14 HA -0.02 0.14 0.61 -0.75 4.29 4.27 2a1aA1 GLU 14 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.03 2a1aA1 GLU 14 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 2a1aA1 GLU 14 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 2a1aA1 GLU 14 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 2a1aA1 ILE 15 H -0.02 0.12 0.07 -0.55 8.25 7.87 2a1aA1 ILE 15 HA -0.02 0.01 0.26 -0.75 4.18 3.68 2a1aA1 ILE 15 HB -0.02 -0.02 0.08 -0.04 1.89 1.89 2a1aA1 ILE 15 HG12 -0.02 -0.02 -0.24 -0.04 1.49 1.16 2a1aA1 ILE 15 HG13 -0.03 -0.06 0.05 -0.04 1.21 1.13 2a1aA1 ILE 15 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 2a1aA1 ILE 15 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 2a1aA1 ASP 16 H -0.01 0.52 0.24 -0.55 8.40 8.61 2a1aA1 ASP 16 HA -0.00 0.02 0.35 -0.75 4.63 4.25 2a1aA1 ASP 16 HB2 -0.00 0.31 0.24 -0.04 2.71 3.22 2a1aA1 ASP 16 HB3 -0.00 -0.06 0.12 -0.04 2.70 2.72 2a1aA1 ASP 17 H -0.00 0.53 -0.18 -0.55 8.40 8.20 2a1aA1 ASP 17 HA 0.02 0.06 0.51 -0.75 4.63 4.46 2a1aA1 ASP 17 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2a1aA1 ASP 17 HB3 0.06 0.07 -0.09 -0.04 2.70 2.70 2a1aA1 ILE 18 H 0.04 0.14 0.21 -0.55 8.25 8.08 2a1aA1 ILE 18 HA 0.03 0.24 0.82 -0.75 4.18 4.52 2a1aA1 ILE 18 HB 0.05 -0.03 0.11 -0.04 1.89 1.97 2a1aA1 ILE 18 HG12 0.02 0.00 0.15 -0.04 1.49 1.62 2a1aA1 ILE 18 HG13 0.02 -0.03 0.04 -0.04 1.21 1.21 2a1aA1 ILE 18 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 2a1aA1 ILE 18 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.77 2a1aA1 VAL 19 H 0.04 0.77 0.32 -0.55 8.24 8.82 2a1aA1 VAL 19 HA 0.15 0.19 0.99 -0.75 4.13 4.71 2a1aA1 VAL 19 HB 0.14 -0.03 -0.05 -0.04 2.12 2.15 2a1aA1 VAL 19 HG13 0.12 0.01 -0.26 -0.04 0.97 0.80 2a1aA1 VAL 19 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 2a1aA1 MET 20 H 0.10 0.13 0.14 -0.55 8.47 8.30 2a1aA1 MET 20 HA -0.06 0.24 0.98 -0.75 4.52 4.93 2a1aA1 MET 20 HB2 -0.11 0.03 0.05 -0.04 2.15 2.09 2a1aA1 MET 20 HB3 -0.19 -0.08 0.17 -0.04 2.03 1.89 2a1aA1 MET 20 HG2 -1.43 0.00 -0.04 -0.04 2.63 1.12 2a1aA1 MET 20 HG3 -0.46 0.01 -0.26 -0.04 2.56 1.81 2a1aA1 MET 20 HE3 -0.07 -0.01 -0.14 -0.04 2.10 1.85 2a1aA1 VAL 21 H -0.06 0.88 0.39 -0.55 8.24 8.90 2a1aA1 VAL 21 HA -0.03 0.13 1.18 -0.75 4.13 4.65 2a1aA1 VAL 21 HB 0.00 0.08 -0.16 -0.04 2.12 2.00 2a1aA1 VAL 21 HG13 0.01 -0.01 -0.44 -0.04 0.97 0.49 2a1aA1 VAL 21 HG23 -0.01 -0.00 -0.37 -0.04 0.95 0.53 2a1aA1 ASN 22 H -0.01 0.56 0.28 -0.55 8.53 8.82 2a1aA1 ASN 22 HA -0.01 0.21 0.72 -0.75 4.76 4.92 2a1aA1 ASN 22 HB2 -0.01 -0.01 -0.08 -0.04 2.88 2.73 2a1aA1 ASN 22 HB3 0.01 -0.02 0.04 -0.04 2.79 2.77 2a1aA1 ASN 22 HD21 0.01 0.56 -0.35 -0.04 7.03 7.20 2a1aA1 ASN 22 HD22 0.00 -0.12 -0.37 -0.04 7.74 7.20 2a1aA1 VAL 23 H 0.01 0.40 -0.01 -0.55 8.24 8.08 2a1aA1 VAL 23 HA 0.03 0.07 0.38 -0.75 4.13 3.85 2a1aA1 VAL 23 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 2a1aA1 VAL 23 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.54 2a1aA1 VAL 23 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.74 2a1aA1 GLN 24 H 0.06 0.78 0.47 -0.55 8.47 9.24 2a1aA1 GLN 24 HA 0.04 0.13 0.59 -0.75 4.36 4.36 2a1aA1 GLN 24 HB2 0.09 0.03 0.07 -0.04 2.15 2.30 2a1aA1 GLN 24 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 2a1aA1 GLN 24 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.35 2a1aA1 GLN 24 HG3 0.04 0.01 -0.12 -0.04 2.39 2.28 2a1aA1 GLN 24 HE21 0.02 0.02 -0.18 -0.04 6.97 6.79 2a1aA1 GLN 24 HE22 0.03 0.03 -0.42 -0.04 7.69 7.28 2a1aA1 GLN 25 H 0.10 0.33 0.21 -0.55 8.47 8.56 2a1aA1 GLN 25 HA 0.06 0.14 0.79 -0.75 4.36 4.60 2a1aA1 GLN 25 HB2 0.08 0.08 -0.32 -0.04 2.15 1.95 2a1aA1 GLN 25 HB3 0.25 -0.08 0.03 -0.04 2.02 2.17 2a1aA1 GLN 25 HG2 0.10 0.05 -0.18 -0.04 2.40 2.33 2a1aA1 GLN 25 HG3 0.06 0.06 0.01 -0.04 2.39 2.48 2a1aA1 GLN 25 HE21 0.08 -0.03 -0.05 -0.04 6.97 6.93 2a1aA1 GLN 25 HE22 0.08 0.07 -0.11 -0.04 7.69 7.69 2a1aA1 ILE 26 H 0.04 0.23 0.13 -0.55 8.25 8.10 2a1aA1 ILE 26 HA -0.02 0.08 0.94 -0.75 4.18 4.42 2a1aA1 ILE 26 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 2a1aA1 ILE 26 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.37 2a1aA1 ILE 26 HG13 0.01 -0.15 -0.23 -0.04 1.21 0.81 2a1aA1 ILE 26 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2a1aA1 ILE 26 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 2a1aA1 ALA 27 H -0.07 0.66 0.33 -0.55 8.40 8.77 2a1aA1 ALA 27 HA 0.03 0.18 0.85 -0.75 4.34 4.65 2a1aA1 ALA 27 HB3 0.07 -0.02 0.10 -0.04 1.41 1.52 2a1aA1 GLU 28 H 0.01 0.11 0.16 -0.55 8.60 8.34 2a1aA1 GLU 28 HA -0.02 0.15 0.46 -0.75 4.29 4.13 2a1aA1 GLU 28 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 2a1aA1 GLU 28 HB3 0.00 -0.05 0.18 -0.04 1.99 2.08 2a1aA1 GLU 28 HG2 -0.01 0.00 -0.19 -0.04 2.34 2.10 2a1aA1 GLU 28 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 2a1aA1 MET 29 H -0.03 0.05 0.01 -0.55 8.47 7.96 2a1aA1 MET 29 HA -0.04 0.14 0.48 -0.75 4.52 4.34 2a1aA1 GLY 30 H -0.12 0.10 -0.59 -0.55 8.43 7.27 2a1aA1 GLY 30 HA2 -0.11 0.06 0.22 -0.51 4.01 3.67 2a1aA1 GLY 30 HA3 -0.18 0.15 0.51 -0.51 4.01 3.97 2a1aA1 ALA 31 H -0.17 0.72 0.27 -0.55 8.40 8.68 2a1aA1 ALA 31 HA -0.14 0.17 1.01 -0.75 4.34 4.63 2a1aA1 ALA 31 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.30 2a1aA1 TYR 32 H 0.02 0.77 0.43 -0.55 8.29 8.96 2a1aA1 TYR 32 HA 0.01 0.18 0.88 -0.75 4.56 4.88 2a1aA1 TYR 32 HB2 0.01 -0.07 0.24 -0.04 3.06 3.20 2a1aA1 TYR 32 HB3 0.02 0.08 0.07 -0.04 2.98 3.11 2a1aA1 TYR 32 HD2 0.02 0.07 -0.02 -0.04 7.15 7.17 2a1aA1 TYR 32 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 2a1aA1 VAL 33 H 0.13 0.79 0.39 -0.55 8.24 8.99 2a1aA1 VAL 33 HA 0.06 0.14 1.03 -0.75 4.13 4.60 2a1aA1 VAL 33 HB 0.02 0.05 -0.22 -0.04 2.12 1.93 2a1aA1 VAL 33 HG13 0.01 -0.01 -0.48 -0.04 0.97 0.45 2a1aA1 VAL 33 HG23 0.03 -0.01 -0.39 -0.04 0.95 0.53 2a1aA1 LYS 34 H 0.03 0.60 0.30 -0.55 8.42 8.79 2a1aA1 LYS 34 HA 0.03 0.31 0.80 -0.75 4.32 4.70 2a1aA1 LYS 34 HB2 0.01 -0.12 0.01 -0.04 1.87 1.73 2a1aA1 LYS 34 HB3 0.01 0.09 -0.03 -0.04 1.79 1.81 2a1aA1 LYS 34 HG2 0.03 -0.11 -0.09 -0.04 1.46 1.24 2a1aA1 LYS 34 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 2a1aA1 LYS 34 HD2 0.01 0.14 0.03 -0.04 1.69 1.82 2a1aA1 LYS 34 HD3 0.02 0.03 -0.08 -0.04 1.68 1.60 2a1aA1 LYS 34 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2a1aA1 LYS 34 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.80 2a1aA1 LEU 35 H 0.02 0.79 0.04 -0.55 8.37 8.68 2a1aA1 LEU 35 HA 0.03 0.10 0.68 -0.75 4.35 4.41 2a1aA1 LEU 35 HB2 0.09 -0.02 0.11 -0.04 1.64 1.78 2a1aA1 LEU 35 HB3 0.15 -0.08 -0.02 -0.04 1.64 1.65 2a1aA1 LEU 35 HG -0.01 0.16 -0.17 -0.04 1.64 1.58 2a1aA1 LEU 35 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.60 2a1aA1 LEU 35 HD23 0.01 -0.01 -0.34 -0.04 0.89 0.51 2a1aA1 LEU 36 H -0.01 0.57 0.36 -0.55 8.37 8.75 2a1aA1 LEU 36 HA -0.03 0.09 0.26 -0.75 4.35 3.91 2a1aA1 LEU 36 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 2a1aA1 LEU 36 HB3 0.18 0.04 0.04 -0.04 1.64 1.86 2a1aA1 LEU 36 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 2a1aA1 LEU 36 HD13 -0.12 -0.00 -0.19 -0.04 0.93 0.58 2a1aA1 LEU 36 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2a1aA1 GLU 37 H 0.05 0.08 -0.29 -0.55 8.60 7.90 2a1aA1 GLU 37 HA -0.79 0.27 0.73 -0.75 4.29 3.75 2a1aA1 GLU 37 HB2 0.02 -0.00 0.02 -0.04 2.09 2.08 2a1aA1 GLU 37 HB3 -0.40 -0.01 0.14 -0.04 1.99 1.68 2a1aA1 GLU 37 HG2 0.53 0.06 0.01 -0.04 2.34 2.89 2a1aA1 GLU 37 HG3 0.31 -0.02 -0.03 -0.04 2.34 2.56 2a1aA1 TYR 38 H -0.07 0.37 -0.39 -0.55 8.29 7.65 2a1aA1 TYR 38 HA -0.25 0.17 0.86 -0.75 4.56 4.58 2a1aA1 TYR 38 HB2 -0.10 -0.05 0.08 -0.04 3.06 2.96 2a1aA1 TYR 38 HB3 -0.16 0.19 0.17 -0.04 2.98 3.13 2a1aA1 TYR 38 HD2 -0.05 0.05 -0.27 -0.04 7.15 6.84 2a1aA1 TYR 38 HE2 0.13 0.03 -0.32 -0.04 6.85 6.65 2a1aA1 ASP 39 H -0.34 0.22 -0.30 -0.55 8.40 7.43 2a1aA1 ASP 39 HA -0.15 0.20 0.03 -0.75 4.63 3.95 2a1aA1 ASP 39 HB2 -0.12 -0.13 -0.23 -0.04 2.71 2.20 2a1aA1 ASP 39 HB3 -0.08 0.07 0.03 -0.04 2.70 2.68 2a1aA1 ASN 40 H -0.08 0.15 -0.34 -0.55 8.53 7.71 2a1aA1 ASN 40 HA -0.02 -0.01 0.08 -0.75 4.76 4.06 2a1aA1 ASN 40 HB2 -0.02 0.18 0.11 -0.04 2.88 3.11 2a1aA1 ASN 40 HB3 -0.00 -0.10 0.10 -0.04 2.79 2.74 2a1aA1 ASN 40 HD21 -0.01 0.04 -0.11 -0.04 7.03 6.91 2a1aA1 ASN 40 HD22 -0.01 0.09 -0.24 -0.04 7.74 7.54 2a1aA1 ILE 41 H -0.02 0.39 -0.22 -0.55 8.25 7.85 2a1aA1 ILE 41 HA -0.02 0.08 0.63 -0.75 4.18 4.11 2a1aA1 ILE 41 HB 0.00 0.01 0.14 -0.04 1.89 2.00 2a1aA1 ILE 41 HG12 -0.01 0.22 0.17 -0.04 1.49 1.83 2a1aA1 ILE 41 HG13 -0.01 -0.13 -0.12 -0.04 1.21 0.91 2a1aA1 ILE 41 HG23 -0.11 0.03 0.08 -0.04 0.93 0.89 2a1aA1 ILE 41 HD13 -0.16 -0.00 0.06 -0.04 0.88 0.74 2a1aA1 GLU 42 H 0.02 0.12 0.21 -0.55 8.60 8.40 2a1aA1 GLU 42 HA 0.04 0.24 0.65 -0.75 4.29 4.46 2a1aA1 GLU 42 HB2 0.03 -0.02 0.15 -0.04 2.09 2.22 2a1aA1 GLU 42 HB3 0.09 -0.02 0.04 -0.04 1.99 2.05 2a1aA1 GLU 42 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 2a1aA1 GLU 42 HG3 0.01 0.07 0.01 -0.04 2.34 2.38 2a1aA1 GLY 43 H 0.09 0.73 0.44 -0.55 8.43 9.14 2a1aA1 GLY 43 HA2 0.10 0.11 0.66 -0.51 4.01 4.37 2a1aA1 GLY 43 HA3 0.05 -0.03 0.29 -0.51 4.01 3.81 2a1aA1 MET 44 H 0.05 0.60 0.34 -0.55 8.47 8.92 2a1aA1 MET 44 HA -0.02 0.21 0.92 -0.75 4.52 4.87 2a1aA1 MET 44 HB2 0.11 0.00 -0.12 -0.04 2.15 2.11 2a1aA1 MET 44 HB3 -0.00 -0.04 0.07 -0.04 2.03 2.02 2a1aA1 MET 44 HG2 -0.18 0.03 -0.50 -0.04 2.63 1.93 2a1aA1 MET 44 HG3 -0.57 -0.00 -0.35 -0.04 2.56 1.60 2a1aA1 MET 44 HE3 -0.08 0.01 -0.16 -0.04 2.10 1.82 2a1aA1 ILE 45 H -0.08 0.85 0.28 -0.55 8.25 8.75 2a1aA1 ILE 45 HA -0.04 0.21 0.98 -0.75 4.18 4.57 2a1aA1 ILE 45 HB -0.05 -0.05 0.12 -0.04 1.89 1.87 2a1aA1 ILE 45 HG12 -0.02 -0.04 -0.22 -0.04 1.49 1.17 2a1aA1 ILE 45 HG13 -0.02 0.01 -0.16 -0.04 1.21 1.00 2a1aA1 ILE 45 HG23 -0.03 0.05 -0.09 -0.04 0.93 0.82 2a1aA1 ILE 45 HD13 -0.02 -0.00 -0.21 -0.04 0.88 0.61 2a1aA1 LEU 46 H -0.04 0.37 0.28 -0.55 8.37 8.42 2a1aA1 LEU 46 HA -0.08 0.21 0.65 -0.75 4.35 4.37 2a1aA1 LEU 46 HB2 -0.04 -0.00 -0.02 -0.04 1.64 1.54 2a1aA1 LEU 46 HB3 -0.05 0.06 0.13 -0.04 1.64 1.74 2a1aA1 LEU 46 HG -0.03 0.04 0.10 -0.04 1.64 1.70 2a1aA1 LEU 46 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2a1aA1 LEU 46 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 2a1aA1 LEU 47 H -0.05 0.40 0.17 -0.55 8.37 8.33 2a1aA1 LEU 47 HA -0.03 0.13 1.04 -0.75 4.35 4.73 2a1aA1 LEU 47 HB2 -0.04 0.07 0.13 -0.04 1.64 1.76 2a1aA1 LEU 47 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 2a1aA1 LEU 47 HG -0.07 -0.06 -0.22 -0.04 1.64 1.25 2a1aA1 LEU 47 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 2a1aA1 LEU 47 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.67 2a1aA1 SER 48 H -0.02 0.14 -0.01 -0.55 8.46 8.01 2a1aA1 SER 48 HA -0.02 0.04 0.19 -0.75 4.49 3.94 2a1aA1 SER 48 HB2 -0.02 0.25 0.45 -0.04 3.95 4.58 2a1aA1 SER 48 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 2a1aA1 LEU 61 HA -0.01 -0.05 0.16 -0.75 4.35 3.70 2a1aA1 ILE 62 H -0.01 0.10 0.04 -0.55 8.25 7.83 2a1aA1 ILE 62 HA -0.01 0.16 0.73 -0.75 4.18 4.32 2a1aA1 ILE 62 HB -0.01 -0.03 0.01 -0.04 1.89 1.82 2a1aA1 ILE 62 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.38 2a1aA1 ILE 62 HG13 -0.02 -0.00 -0.11 -0.04 1.21 1.04 2a1aA1 ILE 62 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2a1aA1 ILE 62 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 2a1aA1 ARG 63 H -0.00 0.25 0.08 -0.55 8.46 8.24 2a1aA1 ARG 63 HA 0.00 0.13 0.94 -0.75 4.34 4.66 2a1aA1 ARG 63 HB2 0.00 0.04 -0.12 -0.04 1.90 1.78 2a1aA1 ARG 63 HB3 0.00 -0.01 0.01 -0.04 1.80 1.77 2a1aA1 ARG 63 HG2 0.01 0.14 -0.12 -0.04 1.67 1.65 2a1aA1 ARG 63 HG3 0.00 -0.04 0.02 -0.04 1.67 1.62 2a1aA1 ARG 63 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2a1aA1 ARG 63 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 2a1aA1 VAL 64 H 0.01 0.13 0.08 -0.55 8.24 7.90 2a1aA1 VAL 64 HA 0.02 0.01 0.31 -0.75 4.13 3.71 2a1aA1 VAL 64 HB 0.02 -0.09 0.01 -0.04 2.12 2.01 2a1aA1 VAL 64 HG13 0.01 -0.00 0.09 -0.04 0.97 1.03 2a1aA1 VAL 64 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82 2a1aA1 GLY 65 H 0.01 0.35 0.27 -0.55 8.43 8.52 2a1aA1 GLY 65 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2a1aA1 GLY 65 HA3 0.01 0.16 0.82 -0.51 4.01 4.50 2a1aA1 LYS 66 H 0.01 0.36 -0.06 -0.55 8.42 8.18 2a1aA1 LYS 66 HA 0.01 0.17 0.96 -0.75 4.32 4.71 2a1aA1 LYS 66 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 2a1aA1 LYS 66 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2a1aA1 LYS 66 HG2 0.01 0.04 -0.02 -0.04 1.46 1.44 2a1aA1 LYS 66 HG3 0.00 0.07 -0.01 -0.04 1.46 1.48 2a1aA1 LYS 66 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2a1aA1 LYS 66 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2a1aA1 LYS 66 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2a1aA1 LYS 66 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 2a1aA1 ASN 67 H 0.00 0.06 0.18 -0.55 8.53 8.23 2a1aA1 ASN 67 HA -0.03 0.17 0.56 -0.75 4.76 4.70 2a1aA1 ASN 67 HB2 -0.02 -0.04 0.12 -0.04 2.88 2.90 2a1aA1 ASN 67 HB3 -0.09 -0.01 0.13 -0.04 2.79 2.77 2a1aA1 ASN 67 HD21 0.04 0.02 -0.02 -0.04 7.03 7.04 2a1aA1 ASN 67 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 2a1aA1 ASP 68 H -0.06 0.55 0.42 -0.55 8.40 8.76 2a1aA1 ASP 68 HA -0.02 0.08 0.54 -0.75 4.63 4.48 2a1aA1 ASP 68 HB2 -0.01 0.07 -0.38 -0.04 2.71 2.35 2a1aA1 ASP 68 HB3 -0.02 -0.07 -0.19 -0.04 2.70 2.37 2a1aA1 VAL 69 H -0.01 0.24 0.18 -0.55 8.24 8.09 2a1aA1 VAL 69 HA -0.01 0.28 1.05 -0.75 4.13 4.70 2a1aA1 VAL 69 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 2a1aA1 VAL 69 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 2a1aA1 VAL 69 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 2a1aA1 ALA 70 H 0.01 0.58 0.32 -0.55 8.40 8.77 2a1aA1 ALA 70 HA -0.00 0.19 0.93 -0.75 4.34 4.70 2a1aA1 ALA 70 HB3 -0.00 -0.01 -0.23 -0.04 1.41 1.12 2a1aA1 VAL 71 H -0.00 0.77 0.38 -0.55 8.24 8.83 2a1aA1 VAL 71 HA 0.01 0.27 0.84 -0.75 4.13 4.50 2a1aA1 VAL 71 HB -0.00 -0.11 -0.11 -0.04 2.12 1.85 2a1aA1 VAL 71 HG13 0.00 0.03 -0.11 -0.04 0.97 0.84 2a1aA1 VAL 71 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.84 2a1aA1 VAL 72 H -0.00 0.66 0.17 -0.55 8.24 8.51 2a1aA1 VAL 72 HA -0.01 0.14 0.76 -0.75 4.13 4.27 2a1aA1 VAL 72 HB -0.02 -0.05 0.10 -0.04 2.12 2.12 2a1aA1 VAL 72 HG13 -0.03 0.00 -0.36 -0.04 0.97 0.54 2a1aA1 VAL 72 HG23 -0.03 0.07 -0.09 -0.04 0.95 0.85 2a1aA1 LEU 73 H -0.01 0.68 0.35 -0.55 8.37 8.83 2a1aA1 LEU 73 HA -0.01 0.14 0.86 -0.75 4.35 4.58 2a1aA1 LEU 73 HB2 -0.01 0.02 -0.07 -0.04 1.64 1.54 2a1aA1 LEU 73 HB3 -0.01 -0.00 -0.07 -0.04 1.64 1.52 2a1aA1 LEU 73 HG -0.01 -0.03 -0.25 -0.04 1.64 1.31 2a1aA1 LEU 73 HD13 -0.02 -0.02 -0.34 -0.04 0.93 0.51 2a1aA1 LEU 73 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2a1aA1 ARG 74 H -0.01 0.33 0.24 -0.55 8.46 8.47 2a1aA1 ARG 74 HA -0.02 0.14 0.74 -0.75 4.34 4.45 2a1aA1 ARG 74 HB2 -0.01 -0.10 -0.00 -0.04 1.90 1.74 2a1aA1 ARG 74 HB3 -0.01 0.02 -0.15 -0.04 1.80 1.62 2a1aA1 ARG 74 HG2 -0.02 0.06 0.06 -0.04 1.67 1.73 2a1aA1 ARG 74 HG3 -0.02 0.04 -0.34 -0.04 1.67 1.31 2a1aA1 ARG 74 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2a1aA1 ARG 74 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 2a1aA1 VAL 75 H -0.04 0.27 0.12 -0.55 8.24 8.04 2a1aA1 VAL 75 HA -0.04 0.27 1.01 -0.75 4.13 4.62 2a1aA1 VAL 75 HB -0.10 -0.05 0.13 -0.04 2.12 2.06 2a1aA1 VAL 75 HG13 -0.20 0.02 -0.15 -0.04 0.97 0.60 2a1aA1 VAL 75 HG23 -0.05 0.07 -0.26 -0.04 0.95 0.67 2a1aA1 ASP 76 H -0.03 0.83 0.17 -0.55 8.40 8.82 2a1aA1 ASP 76 HA -0.06 0.13 0.88 -0.75 4.63 4.82 2a1aA1 ASP 76 HB2 0.03 0.05 0.03 -0.04 2.71 2.78 2a1aA1 ASP 76 HB3 0.09 0.01 0.23 -0.04 2.70 2.99 2a1aA1 LYS 77 H -0.19 0.27 0.01 -0.55 8.42 7.95 2a1aA1 LYS 77 HA -0.53 0.14 0.32 -0.75 4.32 3.50 2a1aA1 LYS 77 HB2 -0.20 -0.02 0.09 -0.04 1.87 1.71 2a1aA1 LYS 77 HB3 -0.22 0.07 -0.04 -0.04 1.79 1.55 2a1aA1 LYS 77 HG2 -1.25 0.05 -0.03 -0.04 1.46 0.18 2a1aA1 LYS 77 HG3 -0.57 -0.03 -0.09 -0.04 1.46 0.73 2a1aA1 LYS 77 HD2 -0.15 -0.01 -0.00 -0.04 1.69 1.49 2a1aA1 LYS 77 HD3 -0.12 0.02 -0.02 -0.04 1.68 1.52 2a1aA1 LYS 77 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.80 2a1aA1 LYS 77 HE3 -0.17 0.02 -0.05 -0.04 2.99 2.75 2a1aA1 GLU 78 H -0.09 0.03 -0.15 -0.55 8.60 7.85 2a1aA1 GLU 78 HA -0.04 0.11 0.31 -0.75 4.29 3.91 2a1aA1 GLU 78 HB2 -0.02 -0.08 0.05 -0.04 2.09 1.99 2a1aA1 GLU 78 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 2a1aA1 GLU 78 HG2 -0.04 -0.07 0.05 -0.04 2.34 2.24 2a1aA1 GLU 78 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2a1aA1 LYS 79 H -0.05 0.00 -0.34 -0.55 8.42 7.49 2a1aA1 LYS 79 HA -0.08 0.29 0.98 -0.75 4.32 4.76 2a1aA1 LYS 79 HB2 0.16 -0.07 0.03 -0.04 1.87 1.95 2a1aA1 LYS 79 HB3 0.07 0.02 0.09 -0.04 1.79 1.93 2a1aA1 LYS 79 HG2 0.04 0.10 -0.08 -0.04 1.46 1.48 2a1aA1 LYS 79 HG3 0.04 -0.10 -0.25 -0.04 1.46 1.10 2a1aA1 LYS 79 HD2 0.21 -0.02 -0.02 -0.04 1.69 1.82 2a1aA1 LYS 79 HD3 0.11 0.03 -0.02 -0.04 1.68 1.75 2a1aA1 LYS 79 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2a1aA1 LYS 79 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.90 2a1aA1 GLY 80 H -0.14 0.39 -0.00 -0.55 8.43 8.14 2a1aA1 GLY 80 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 2a1aA1 GLY 80 HA3 -0.25 0.18 0.71 -0.51 4.01 4.14 2a1aA1 TYR 81 H -0.12 0.01 -0.16 -0.55 8.29 7.47 2a1aA1 TYR 81 HA 0.03 0.14 0.37 -0.75 4.56 4.34 2a1aA1 TYR 81 HB2 -0.01 -0.10 0.03 -0.04 3.06 2.95 2a1aA1 TYR 81 HB3 0.01 0.01 -0.11 -0.04 2.98 2.84 2a1aA1 TYR 81 HD2 0.01 -0.04 -0.09 -0.04 7.15 6.99 2a1aA1 TYR 81 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 2a1aA1 ILE 82 H 0.15 0.26 0.20 -0.55 8.25 8.31 2a1aA1 ILE 82 HA 0.04 0.22 1.04 -0.75 4.18 4.72 2a1aA1 ILE 82 HB 0.05 0.03 0.25 -0.04 1.89 2.18 2a1aA1 ILE 82 HG12 0.02 -0.06 -0.07 -0.04 1.49 1.35 2a1aA1 ILE 82 HG13 0.08 0.09 -0.29 -0.04 1.21 1.05 2a1aA1 ILE 82 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 2a1aA1 ILE 82 HD13 0.06 0.01 -0.08 -0.04 0.88 0.82 2a1aA1 ASP 83 H 0.01 0.45 0.26 -0.55 8.40 8.57 2a1aA1 ASP 83 HA 0.01 0.19 0.92 -0.75 4.63 4.99 2a1aA1 ASP 83 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.75 2a1aA1 ASP 83 HB3 -0.01 0.03 0.01 -0.04 2.70 2.68 2a1aA1 LEU 84 H -0.01 0.69 0.46 -0.55 8.37 8.96 2a1aA1 LEU 84 HA -0.01 0.18 1.13 -0.75 4.35 4.90 2a1aA1 LEU 84 HB2 -0.01 -0.01 -0.16 -0.04 1.64 1.42 2a1aA1 LEU 84 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 2a1aA1 LEU 84 HG 0.00 -0.04 -0.64 -0.04 1.64 0.92 2a1aA1 LEU 84 HD13 0.01 -0.01 -0.33 -0.04 0.93 0.56 2a1aA1 LEU 84 HD23 -0.01 0.00 -0.34 -0.04 0.89 0.50 2a1aA1 SER 85 H -0.01 0.76 0.34 -0.55 8.46 9.00 2a1aA1 SER 85 HA -0.02 0.21 1.01 -0.75 4.49 4.94 2a1aA1 SER 85 HB2 -0.01 0.09 -0.03 -0.04 3.95 3.95 2a1aA1 SER 85 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2a1aA1 LYS 86 H -0.02 0.17 0.25 -0.55 8.42 8.27 2a1aA1 LYS 86 HA -0.01 0.22 0.95 -0.75 4.32 4.73 2a1aA1 LYS 86 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.85 2a1aA1 LYS 86 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 2a1aA1 LYS 86 HG2 -0.01 0.03 0.17 -0.04 1.46 1.61 2a1aA1 LYS 86 HG3 -0.01 0.11 0.07 -0.04 1.46 1.59 2a1aA1 LYS 86 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2a1aA1 LYS 86 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2a1aA1 LYS 86 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2a1aA1 LYS 86 HE3 -0.01 -0.01 0.07 -0.04 2.99 3.00 2a1aA1 ARG 87 H -0.01 -0.00 0.16 -0.55 8.46 8.05 2a1aA1 ARG 87 HA -0.01 0.17 0.42 -0.75 4.34 4.18 2a1aA1 ARG 87 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 2a1aA1 ARG 87 HB3 -0.01 -0.03 0.16 -0.04 1.80 1.87 2a1aA1 ARG 87 HG2 -0.01 -0.14 0.04 -0.04 1.67 1.52 2a1aA1 ARG 87 HG3 -0.01 0.05 -0.15 -0.04 1.67 1.52 2a1aA1 ARG 87 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2a1aA1 ARG 87 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.18 2a1aA1 ARG 88 H -0.01 -0.03 -0.17 -0.55 8.46 7.70 2a1aA1 ARG 88 HA -0.00 0.12 0.19 -0.75 4.34 3.89 2a1aA1 ARG 88 HB2 -0.01 -0.02 -0.04 -0.04 1.90 1.79 2a1aA1 ARG 88 HB3 -0.00 0.04 0.03 -0.04 1.80 1.83 2a1aA1 ARG 88 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 2a1aA1 ARG 88 HG3 -0.01 -0.11 0.01 -0.04 1.67 1.52 2a1aA1 ARG 88 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2a1aA1 ARG 88 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 2a1aA1 VAL 89 H -0.00 0.06 -0.71 -0.55 8.24 7.03 2a1aA1 VAL 89 HA 0.00 -0.05 0.38 -0.75 4.13 3.71 2a1aA1 VAL 89 HB -0.00 0.14 0.06 -0.04 2.12 2.27 2a1aA1 VAL 89 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 2a1aA1 VAL 89 HG23 0.00 -0.04 -0.18 -0.04 0.95 0.69 2a1aA1 SER 90 H 0.00 0.05 0.19 -0.55 8.46 8.16 2a1aA1 SER 90 HA 0.00 0.23 0.58 -0.75 4.49 4.55 2a1aA1 SER 90 HB2 0.00 0.14 0.16 -0.04 3.95 4.21 2a1aA1 SER 90 HB3 0.00 0.07 0.19 -0.04 3.93 4.15 2a1aA1 SER 91 H 0.00 0.21 0.20 -0.55 8.46 8.33 2a1aA1 SER 91 HA 0.00 0.17 0.52 -0.75 4.49 4.44 2a1aA1 SER 91 HB2 0.00 0.10 0.14 -0.04 3.95 4.16 2a1aA1 SER 91 HB3 0.00 -0.03 0.17 -0.04 3.93 4.03 2a1aA1 GLU 92 H 0.00 0.09 -0.03 -0.55 8.60 8.12 2a1aA1 GLU 92 HA 0.01 0.16 0.70 -0.75 4.29 4.40 2a1aA1 GLU 92 HB2 0.01 0.06 0.09 -0.04 2.09 2.20 2a1aA1 GLU 92 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 2a1aA1 GLU 92 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2a1aA1 GLU 92 HG3 0.01 0.01 -0.22 -0.04 2.34 2.10 2a1aA1 ASP 93 H 0.01 -0.00 -0.31 -0.55 8.40 7.55 2a1aA1 ASP 93 HA 0.01 0.09 0.52 -0.75 4.63 4.50 2a1aA1 ASP 93 HB2 0.01 0.23 0.08 -0.04 2.71 2.99 2a1aA1 ASP 93 HB3 0.01 0.04 -0.08 -0.04 2.70 2.64 2a1aA1 ILE 94 H 0.01 0.41 -0.29 -0.55 8.25 7.83 2a1aA1 ILE 94 HA 0.01 0.02 0.39 -0.75 4.18 3.85 2a1aA1 ILE 94 HB 0.01 0.20 0.16 -0.04 1.89 2.22 2a1aA1 ILE 94 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 2a1aA1 ILE 94 HG13 0.01 0.29 0.07 -0.04 1.21 1.53 2a1aA1 ILE 94 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2a1aA1 ILE 94 HD13 0.00 0.00 0.01 -0.04 0.88 0.86 2a1aA1 ILE 95 H 0.01 0.29 -0.18 -0.55 8.25 7.81 2a1aA1 ILE 95 HA 0.02 0.04 0.30 -0.75 4.18 3.78 2a1aA1 ILE 95 HB 0.01 0.07 0.13 -0.04 1.89 2.05 2a1aA1 ILE 95 HG12 0.01 0.22 0.23 -0.04 1.49 1.91 2a1aA1 ILE 95 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 2a1aA1 ILE 95 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.86 2a1aA1 ILE 95 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2a1aA1 LYS 96 H 0.02 0.54 -0.21 -0.55 8.42 8.21 2a1aA1 LYS 96 HA 0.01 0.01 0.43 -0.75 4.32 4.02 2a1aA1 LYS 96 HB2 0.02 0.10 0.22 -0.04 1.87 2.17 2a1aA1 LYS 96 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 2a1aA1 LYS 96 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 2a1aA1 LYS 96 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2a1aA1 LYS 96 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2a1aA1 LYS 96 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2a1aA1 LYS 96 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2a1aA1 LYS 96 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 2a1aA1 CYS 97 H 0.03 0.55 -0.23 -0.55 8.50 8.31 2a1aA1 CYS 97 HA 0.08 0.01 0.49 -0.75 4.58 4.40 2a1aA1 CYS 97 HB2 0.04 0.08 0.05 -0.04 2.97 3.11 2a1aA1 CYS 97 HB3 0.04 0.13 0.08 -0.04 2.97 3.17 2a1aA1 GLU 98 H 0.04 0.53 -0.11 -0.55 8.60 8.52 2a1aA1 GLU 98 HA 0.12 0.01 0.47 -0.75 4.29 4.15 2a1aA1 GLU 98 HB2 0.04 0.13 0.16 -0.04 2.09 2.37 2a1aA1 GLU 98 HB3 0.05 -0.02 -0.00 -0.04 1.99 1.98 2a1aA1 GLU 98 HG2 0.05 -0.02 0.00 -0.04 2.34 2.34 2a1aA1 GLU 98 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 2a1aA1 GLU 99 H 0.03 0.53 -0.09 -0.55 8.60 8.52 2a1aA1 GLU 99 HA -0.03 0.02 0.43 -0.75 4.29 3.96 2a1aA1 GLU 99 HB2 -0.02 0.09 0.16 -0.04 2.09 2.29 2a1aA1 GLU 99 HB3 -0.07 -0.03 0.04 -0.04 1.99 1.89 2a1aA1 GLU 99 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 2a1aA1 GLU 99 HG3 0.00 0.11 0.09 -0.04 2.34 2.50 2a1aA1 LYS 100 H 0.04 0.65 -0.07 -0.55 8.42 8.48 2a1aA1 LYS 100 HA -0.04 -0.02 0.43 -0.75 4.32 3.93 2a1aA1 LYS 100 HB2 0.07 0.06 0.16 -0.04 1.87 2.12 2a1aA1 LYS 100 HB3 0.13 0.07 0.20 -0.04 1.79 2.15 2a1aA1 LYS 100 HG2 0.30 -0.04 -0.10 -0.04 1.46 1.58 2a1aA1 LYS 100 HG3 0.25 -0.04 0.06 -0.04 1.46 1.68 2a1aA1 LYS 100 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 2a1aA1 LYS 100 HD3 0.13 0.03 0.03 -0.04 1.68 1.82 2a1aA1 LYS 100 HE2 0.16 -0.02 -0.00 -0.04 2.99 3.09 2a1aA1 LYS 100 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.87 2a1aA1 TYR 101 H 0.21 0.74 -0.17 -0.55 8.29 8.52 2a1aA1 TYR 101 HA 0.12 -0.05 0.36 -0.75 4.56 4.23 2a1aA1 TYR 101 HB2 0.10 0.00 0.14 -0.04 3.06 3.25 2a1aA1 TYR 101 HB3 0.05 0.10 0.19 -0.04 2.98 3.28 2a1aA1 TYR 101 HD2 0.12 -0.01 -0.03 -0.04 7.15 7.19 2a1aA1 TYR 101 HE2 0.16 0.04 -0.10 -0.04 6.85 6.90 2a1aA1 GLN 102 H 0.04 0.75 -0.06 -0.55 8.47 8.65 2a1aA1 GLN 102 HA -0.16 -0.00 0.44 -0.75 4.36 3.89 2a1aA1 GLN 102 HB2 -0.00 0.12 0.15 -0.04 2.15 2.38 2a1aA1 GLN 102 HB3 -0.10 0.04 0.14 -0.04 2.02 2.06 2a1aA1 GLN 102 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.33 2a1aA1 GLN 102 HG3 -0.06 -0.02 -0.01 -0.04 2.39 2.25 2a1aA1 GLN 102 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2a1aA1 GLN 102 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 2a1aA1 LYS 103 H -0.22 0.65 -0.08 -0.55 8.42 8.20 2a1aA1 LYS 103 HA -0.43 0.01 0.51 -0.75 4.32 3.65 2a1aA1 LYS 103 HB2 -0.50 0.17 0.22 -0.04 1.87 1.72 2a1aA1 LYS 103 HB3 -0.82 -0.16 0.06 -0.04 1.79 0.82 2a1aA1 LYS 103 HG2 -1.44 -0.04 0.04 -0.04 1.46 -0.02 2a1aA1 LYS 103 HG3 -0.48 0.19 0.10 -0.04 1.46 1.23 2a1aA1 LYS 103 HD2 -0.36 0.01 -0.06 -0.04 1.69 1.24 2a1aA1 LYS 103 HD3 -0.62 -0.10 0.00 -0.04 1.68 0.92 2a1aA1 LYS 103 HE2 -0.50 -0.01 -0.02 -0.04 2.99 2.42 2a1aA1 LYS 103 HE3 -0.31 0.01 -0.03 -0.04 2.99 2.62 2a1aA1 SER 104 H -0.07 0.75 0.04 -0.55 8.46 8.63 2a1aA1 SER 104 HA 0.11 -0.07 0.45 -0.75 4.49 4.23 2a1aA1 SER 104 HB2 -0.06 0.11 0.20 -0.04 3.95 4.16 2a1aA1 SER 104 HB3 -0.62 -0.01 0.03 -0.04 3.93 3.28 2a1aA1 LYS 105 H -0.37 0.58 -0.28 -0.55 8.42 7.80 2a1aA1 LYS 105 HA -0.42 0.03 0.39 -0.75 4.32 3.56 2a1aA1 LYS 105 HB2 -0.39 0.18 0.22 -0.04 1.87 1.84 2a1aA1 LYS 105 HB3 -0.17 -0.03 -0.04 -0.04 1.79 1.50 2a1aA1 LYS 105 HG2 -0.18 -0.02 0.04 -0.04 1.46 1.26 2a1aA1 LYS 105 HG3 -0.85 0.01 0.01 -0.04 1.46 0.58 2a1aA1 LYS 105 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.59 2a1aA1 LYS 105 HD3 -0.34 -0.03 -0.05 -0.04 1.68 1.21 2a1aA1 LYS 105 HE2 -0.10 0.03 0.01 -0.04 2.99 2.88 2a1aA1 LYS 105 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2a1aA1 THR 106 H -0.10 0.57 0.00 -0.55 8.28 8.20 2a1aA1 THR 106 HA 0.04 0.03 0.55 -0.75 4.39 4.25 2a1aA1 THR 106 HB 0.14 0.09 0.24 -0.04 4.32 4.75 2a1aA1 THR 106 HG23 0.23 -0.01 -0.08 -0.04 1.22 1.31 2a1aA1 VAL 107 H 0.03 0.61 -0.06 -0.55 8.24 8.28 2a1aA1 VAL 107 HA 0.08 0.00 0.34 -0.75 4.13 3.80 2a1aA1 VAL 107 HB -0.01 0.22 0.17 -0.04 2.12 2.46 2a1aA1 VAL 107 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.64 2a1aA1 VAL 107 HG23 -0.05 0.03 0.03 -0.04 0.95 0.91 2a1aA1 HIS 108 H -0.02 0.44 -0.34 -0.55 8.41 7.94 2a1aA1 HIS 108 HA 0.07 -0.05 0.25 -0.75 4.63 4.15 2a1aA1 HIS 108 HB2 -0.37 0.13 0.15 -0.04 3.26 3.13 2a1aA1 HIS 108 HB3 -0.11 0.16 0.16 -0.04 3.20 3.37 2a1aA1 HIS 108 HD2 0.12 0.02 -0.04 -0.04 6.97 7.03 2a1aA1 HIS 108 HE1 0.27 -0.12 -0.04 -0.04 7.75 7.82 2a1aA1 SER 109 H 0.03 0.45 -0.29 -0.55 8.46 8.12 2a1aA1 SER 109 HA -0.00 -0.01 0.40 -0.75 4.49 4.12 2a1aA1 SER 109 HB2 0.03 0.19 0.25 -0.04 3.95 4.38 2a1aA1 SER 109 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2a1aA1 ILE 110 H -0.04 0.53 -0.04 -0.55 8.25 8.14 2a1aA1 ILE 110 HA -0.56 0.04 0.47 -0.75 4.18 3.37 2a1aA1 ILE 110 HB 0.02 0.05 0.17 -0.04 1.89 2.09 2a1aA1 ILE 110 HG12 -0.27 -0.01 -0.00 -0.04 1.49 1.17 2a1aA1 ILE 110 HG13 0.02 0.22 0.08 -0.04 1.21 1.49 2a1aA1 ILE 110 HG23 -0.43 -0.01 -0.12 -0.04 0.93 0.34 2a1aA1 ILE 110 HD13 0.25 -0.02 -0.07 -0.04 0.88 1.01 2a1aA1 LEU 111 H -0.07 0.67 0.04 -0.55 8.37 8.46 2a1aA1 LEU 111 HA -0.12 -0.03 0.37 -0.75 4.35 3.82 2a1aA1 LEU 111 HB2 -0.21 0.11 0.07 -0.04 1.64 1.57 2a1aA1 LEU 111 HB3 -0.25 -0.08 0.01 -0.04 1.64 1.28 2a1aA1 LEU 111 HG -0.07 0.21 0.05 -0.04 1.64 1.79 2a1aA1 LEU 111 HD13 -0.76 -0.03 -0.10 -0.04 0.93 -0.00 2a1aA1 LEU 111 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 2a1aA1 ARG 112 H -0.13 0.64 -0.26 -0.55 8.46 8.16 2a1aA1 ARG 112 HA -0.05 -0.07 0.48 -0.75 4.34 3.95 2a1aA1 ARG 112 HB2 -0.24 0.06 0.14 -0.04 1.90 1.82 2a1aA1 ARG 112 HB3 -0.07 0.11 0.15 -0.04 1.80 1.95 2a1aA1 ARG 112 HG2 0.01 -0.00 -0.12 -0.04 1.67 1.52 2a1aA1 ARG 112 HG3 0.06 -0.09 0.07 -0.04 1.67 1.67 2a1aA1 ARG 112 HD2 -0.10 -0.02 -0.00 -0.04 3.22 3.06 2a1aA1 ARG 112 HD3 -0.14 -0.06 0.02 -0.04 3.22 3.00 2a1aA1 TYR 113 H 0.03 0.58 -0.07 -0.55 8.29 8.28 2a1aA1 TYR 113 HA -0.03 -0.02 0.49 -0.75 4.56 4.25 2a1aA1 TYR 113 HB2 -0.06 0.01 0.17 -0.04 3.06 3.14 2a1aA1 TYR 113 HB3 -0.24 0.16 0.28 -0.04 2.98 3.13 2a1aA1 TYR 113 HD2 -0.05 0.01 -0.01 -0.04 7.15 7.05 2a1aA1 TYR 113 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.88 2a1aA1 CYS 114 H -0.05 0.60 -0.06 -0.55 8.50 8.44 2a1aA1 CYS 114 HA -0.18 0.01 0.39 -0.75 4.58 4.05 2a1aA1 CYS 114 HB2 -0.10 0.11 0.11 -0.04 2.97 3.05 2a1aA1 CYS 114 HB3 -0.11 -0.08 0.01 -0.04 2.97 2.74 2a1aA1 ALA 115 H -0.07 0.51 -0.14 -0.55 8.40 8.16 2a1aA1 ALA 115 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 2a1aA1 ALA 115 HB3 -0.02 0.07 0.13 -0.04 1.41 1.54 2a1aA1 GLU 116 H -0.05 0.55 -0.08 -0.55 8.60 8.47 2a1aA1 GLU 116 HA -0.02 0.00 0.46 -0.75 4.29 3.98 2a1aA1 GLU 116 HB2 -0.06 0.06 0.10 -0.04 2.09 2.15 2a1aA1 GLU 116 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.97 2a1aA1 GLU 116 HG2 0.01 -0.08 0.15 -0.04 2.34 2.38 2a1aA1 GLU 116 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 2a1aA1 LYS 117 H -0.21 0.47 -0.09 -0.55 8.42 8.04 2a1aA1 LYS 117 HA -0.22 0.01 0.42 -0.75 4.32 3.78 2a1aA1 LYS 117 HB2 -0.52 0.13 0.14 -0.04 1.87 1.58 2a1aA1 LYS 117 HB3 -0.28 0.04 0.05 -0.04 1.79 1.56 2a1aA1 LYS 117 HG2 -0.41 -0.02 0.06 -0.04 1.46 1.05 2a1aA1 LYS 117 HG3 -0.26 -0.02 0.04 -0.04 1.46 1.17 2a1aA1 LYS 117 HD2 -0.21 0.01 -0.03 -0.04 1.69 1.41 2a1aA1 LYS 117 HD3 -0.54 -0.04 -0.06 -0.04 1.68 1.00 2a1aA1 LYS 117 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2a1aA1 LYS 117 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2a1aA1 PHE 118 H 0.05 0.33 -0.35 -0.55 8.34 7.81 2a1aA1 PHE 118 HA -0.08 0.15 0.64 -0.75 4.62 4.58 2a1aA1 PHE 118 HB2 -0.11 0.18 0.05 -0.04 3.15 3.23 2a1aA1 PHE 118 HB3 -0.08 -0.09 0.02 -0.04 3.06 2.87 2a1aA1 PHE 118 HD2 -0.12 0.13 0.01 -0.04 7.28 7.26 2a1aA1 PHE 118 HE2 -0.08 -0.03 -0.08 -0.04 7.38 7.15 2a1aA1 PHE 118 HZ -0.06 0.02 -0.16 -0.04 7.32 7.08 2a1aA1 GLN 119 H -0.00 0.34 -0.14 -0.55 8.47 8.12 2a1aA1 GLN 119 HA -0.01 0.02 0.33 -0.75 4.36 3.94 2a1aA1 GLN 119 HB2 0.00 0.10 0.18 -0.04 2.15 2.38 2a1aA1 GLN 119 HB3 -0.01 -0.08 0.15 -0.04 2.02 2.04 2a1aA1 GLN 119 HG2 -0.05 0.03 -0.45 -0.04 2.40 1.88 2a1aA1 GLN 119 HG3 -0.04 -0.06 -0.08 -0.04 2.39 2.17 2a1aA1 GLN 119 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 2a1aA1 GLN 119 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 2a1aA1 ILE 120 H 0.01 0.42 0.08 -0.55 8.25 8.21 2a1aA1 ILE 120 HA -0.01 0.21 0.80 -0.75 4.18 4.42 2a1aA1 ILE 120 HB -0.01 -0.05 -0.04 -0.04 1.89 1.75 2a1aA1 ILE 120 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.37 2a1aA1 ILE 120 HG13 0.06 0.23 -0.59 -0.04 1.21 0.86 2a1aA1 ILE 120 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.70 2a1aA1 ILE 120 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.64 2a1aA1 PRO 121 HA -0.03 0.07 0.45 -0.51 4.44 4.43 2a1aA1 PRO 121 HB2 -0.02 -0.12 0.09 -0.04 2.28 2.19 2a1aA1 PRO 121 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2a1aA1 PRO 121 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 2a1aA1 PRO 121 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 2a1aA1 PRO 121 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2a1aA1 PRO 121 HD3 -0.01 0.26 0.23 -0.04 3.65 4.09 2a1aA1 LEU 122 H -0.02 0.19 0.20 -0.55 8.37 8.19 2a1aA1 LEU 122 HA -0.01 0.10 0.29 -0.75 4.35 3.97 2a1aA1 LEU 122 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 2a1aA1 LEU 122 HB3 0.03 -0.01 0.11 -0.04 1.64 1.72 2a1aA1 LEU 122 HG 0.23 -0.01 -0.32 -0.04 1.64 1.50 2a1aA1 LEU 122 HD13 0.01 0.00 -0.14 -0.04 0.93 0.75 2a1aA1 LEU 122 HD23 0.13 0.02 -0.05 -0.04 0.89 0.95 2a1aA1 GLU 123 H -0.00 0.11 -0.16 -0.55 8.60 8.00 2a1aA1 GLU 123 HA -0.03 0.09 0.41 -0.75 4.29 4.01 2a1aA1 GLU 123 HB2 -0.01 -0.01 -0.00 -0.04 2.09 2.02 2a1aA1 GLU 123 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 2a1aA1 GLU 123 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 2a1aA1 GLU 123 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2a1aA1 GLU 124 H -0.04 0.43 -0.40 -0.55 8.60 8.04 2a1aA1 GLU 124 HA -0.07 0.05 0.37 -0.75 4.29 3.89 2a1aA1 GLU 124 HB2 -0.05 0.31 0.12 -0.04 2.09 2.43 2a1aA1 GLU 124 HB3 -0.05 -0.01 -0.08 -0.04 1.99 1.80 2a1aA1 GLU 124 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 2a1aA1 GLU 124 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 2a1aA1 LEU 125 H -0.09 0.33 -0.10 -0.55 8.37 7.97 2a1aA1 LEU 125 HA -0.12 0.03 0.42 -0.75 4.35 3.92 2a1aA1 LEU 125 HB2 -0.13 0.22 0.17 -0.04 1.64 1.86 2a1aA1 LEU 125 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.34 2a1aA1 LEU 125 HG -0.14 -0.02 0.01 -0.04 1.64 1.45 2a1aA1 LEU 125 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.70 2a1aA1 LEU 125 HD23 -0.09 0.03 -0.00 -0.04 0.89 0.78 2a1aA1 TYR 126 H -0.14 0.40 -0.22 -0.55 8.29 7.78 2a1aA1 TYR 126 HA -0.50 -0.14 0.46 -0.75 4.56 3.63 2a1aA1 TYR 126 HB2 -0.68 0.10 0.13 -0.04 3.06 2.57 2a1aA1 TYR 126 HB3 -2.09 0.02 -0.07 -0.04 2.98 0.80 2a1aA1 TYR 126 HD2 -0.19 -0.01 -0.09 -0.04 7.15 6.82 2a1aA1 TYR 126 HE2 0.18 0.02 -0.01 -0.04 6.85 7.00 2a1aA1 LYS 127 H -0.36 0.48 -0.15 -0.55 8.42 7.83 2a1aA1 LYS 127 HA -0.04 -0.02 0.31 -0.75 4.32 3.82 2a1aA1 LYS 127 HB2 -0.07 0.03 0.17 -0.04 1.87 1.96 2a1aA1 LYS 127 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 2a1aA1 LYS 127 HG2 0.31 -0.03 0.01 -0.04 1.46 1.71 2a1aA1 LYS 127 HG3 -0.19 0.09 0.01 -0.04 1.46 1.33 2a1aA1 LYS 127 HD2 0.10 -0.04 -0.08 -0.04 1.69 1.64 2a1aA1 LYS 127 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 2a1aA1 LYS 127 HE2 0.18 -0.00 -0.02 -0.04 2.99 3.12 2a1aA1 LYS 127 HE3 0.09 -0.03 -0.03 -0.04 2.99 2.99 2a1aA1 THR 128 H -0.10 0.41 -0.17 -0.55 8.28 7.87 2a1aA1 THR 128 HA 0.05 0.17 0.80 -0.75 4.39 4.66 2a1aA1 THR 128 HB 0.01 0.21 0.04 -0.04 4.32 4.54 2a1aA1 THR 128 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 2a1aA1 ILE 129 H -0.07 0.47 -0.02 -0.55 8.25 8.07 2a1aA1 ILE 129 HA 0.13 0.25 1.02 -0.75 4.18 4.82 2a1aA1 ILE 129 HB -0.02 0.00 0.14 -0.04 1.89 1.97 2a1aA1 ILE 129 HG12 -0.06 0.00 -0.02 -0.04 1.49 1.37 2a1aA1 ILE 129 HG13 -0.07 -0.06 -0.04 -0.04 1.21 1.01 2a1aA1 ILE 129 HG23 0.30 -0.01 -0.13 -0.04 0.93 1.05 2a1aA1 ILE 129 HD13 -0.01 0.03 -0.23 -0.04 0.88 0.63 2a1aA1 ALA 130 H -0.13 0.27 0.20 -0.55 8.40 8.20 2a1aA1 ALA 130 HA 0.09 0.03 0.23 -0.75 4.34 3.94 2a1aA1 ALA 130 HB3 -0.11 0.00 0.11 -0.04 1.41 1.37 2a1aA1 TRP 131 H 0.11 0.62 -0.01 -0.55 7.97 8.14 2a1aA1 TRP 131 HA 0.11 -0.05 0.41 -0.75 4.62 4.34 2a1aA1 TRP 131 HB2 0.11 0.23 0.08 -0.04 3.23 3.61 2a1aA1 TRP 131 HB3 0.09 -0.08 0.01 -0.04 3.23 3.22 2a1aA1 TRP 131 HD1 0.21 -0.07 -0.18 -0.04 7.22 7.14 2a1aA1 TRP 131 HE1 0.17 0.22 -0.56 -0.04 10.20 9.99 2a1aA1 TRP 131 HE3 0.08 0.04 -0.06 -0.04 7.59 7.61 2a1aA1 TRP 131 HZ2 -0.19 0.13 -0.29 -0.04 7.44 7.06 2a1aA1 TRP 131 HZ3 0.04 -0.03 -0.05 -0.04 7.13 7.05 2a1aA1 TRP 131 HH2 -0.03 -0.05 -0.06 -0.04 7.19 7.00 2a1aA1 PRO 132 HA 0.17 0.04 0.52 -0.51 4.44 4.65 2a1aA1 PRO 132 HB2 0.15 0.10 -0.13 -0.04 2.28 2.36 2a1aA1 PRO 132 HB3 0.13 0.00 0.03 -0.04 2.02 2.14 2a1aA1 PRO 132 HG2 0.13 0.25 -0.21 -0.04 2.03 2.16 2a1aA1 PRO 132 HG3 0.16 0.09 0.02 -0.04 2.03 2.25 2a1aA1 PRO 132 HD2 0.16 0.02 -0.79 -0.04 3.68 3.03 2a1aA1 PRO 132 HD3 0.24 0.23 -0.20 -0.04 3.65 3.88 2a1aA1 LEU 133 H 0.19 0.42 -0.47 -0.55 8.37 7.96 2a1aA1 LEU 133 HA 0.23 0.12 0.40 -0.75 4.35 4.34 2a1aA1 LEU 133 HB2 0.15 0.06 0.11 -0.04 1.64 1.92 2a1aA1 LEU 133 HB3 0.11 -0.15 -0.06 -0.04 1.64 1.50 2a1aA1 LEU 133 HG 0.19 0.16 0.02 -0.04 1.64 1.97 2a1aA1 LEU 133 HD13 0.15 -0.05 -0.12 -0.04 0.93 0.86 2a1aA1 LEU 133 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 2a1aA1 SER 134 H 0.20 0.66 -0.07 -0.55 8.46 8.72 2a1aA1 SER 134 HA 0.16 -0.14 0.04 -0.75 4.49 3.79 2a1aA1 SER 134 HB2 0.16 0.13 0.12 -0.04 3.95 4.32 2a1aA1 SER 134 HB3 0.07 0.07 -0.11 -0.04 3.93 3.92 2a1aA1 ARG 135 H 0.13 0.44 -0.37 -0.55 8.46 8.11 2a1aA1 ARG 135 HA 0.03 -0.03 0.35 -0.75 4.34 3.94 2a1aA1 ARG 135 HB2 0.09 0.23 0.17 -0.04 1.90 2.35 2a1aA1 ARG 135 HB3 0.04 -0.01 0.01 -0.04 1.80 1.79 2a1aA1 ARG 135 HG2 0.03 -0.05 0.06 -0.04 1.67 1.67 2a1aA1 ARG 135 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 2a1aA1 ARG 135 HD2 0.06 0.04 0.02 -0.04 3.22 3.30 2a1aA1 ARG 135 HD3 0.04 -0.06 0.01 -0.04 3.22 3.17 2a1aA1 LYS 136 H 0.09 0.33 -0.45 -0.55 8.42 7.83 2a1aA1 LYS 136 HA -0.14 0.11 0.79 -0.75 4.32 4.32 2a1aA1 LYS 136 HB2 0.02 0.11 0.10 -0.04 1.87 2.07 2a1aA1 LYS 136 HB3 -0.68 -0.05 -0.02 -0.04 1.79 0.99 2a1aA1 LYS 136 HG2 -0.16 -0.05 0.02 -0.04 1.46 1.23 2a1aA1 LYS 136 HG3 -0.06 -0.04 -0.09 -0.04 1.46 1.23 2a1aA1 LYS 136 HD2 0.07 0.09 -0.04 -0.04 1.69 1.77 2a1aA1 LYS 136 HD3 0.06 0.05 -0.01 -0.04 1.68 1.74 2a1aA1 LYS 136 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2a1aA1 LYS 136 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 2a1aA1 PHE 137 H 0.17 0.31 -0.04 -0.55 8.34 8.23 2a1aA1 PHE 137 HA 0.01 0.23 0.95 -0.75 4.62 5.06 2a1aA1 PHE 137 HB2 0.01 0.00 -0.13 -0.04 3.15 2.99 2a1aA1 PHE 137 HB3 0.01 -0.12 0.06 -0.04 3.06 2.96 2a1aA1 PHE 137 HD2 -0.02 0.09 -0.05 -0.04 7.28 7.26 2a1aA1 PHE 137 HE2 -0.06 0.05 -0.02 -0.04 7.38 7.31 2a1aA1 PHE 137 HZ -0.09 -0.02 -0.01 -0.04 7.32 7.16 2a1aA1 GLY 138 H 0.08 0.70 -0.01 -0.55 8.43 8.65 2a1aA1 GLY 138 HA2 0.04 0.04 0.40 -0.51 4.01 3.97 2a1aA1 GLY 138 HA3 0.08 0.05 0.46 -0.51 4.01 4.09 2a1aA1 HIS 139 H 0.21 0.67 -0.26 -0.55 8.41 8.47 2a1aA1 HIS 139 HA 0.08 0.17 0.82 -0.75 4.63 4.94 2a1aA1 HIS 139 HB2 0.04 0.09 -0.10 -0.04 3.26 3.25 2a1aA1 HIS 139 HB3 0.06 -0.09 0.10 -0.04 3.20 3.23 2a1aA1 HIS 139 HD2 0.04 0.03 0.03 -0.04 6.97 7.02 2a1aA1 HIS 139 HE1 0.02 0.09 -0.12 -0.04 7.75 7.70 2a1aA1 ALA 140 H 0.04 0.25 0.10 -0.55 8.40 8.25 2a1aA1 ALA 140 HA -0.05 0.08 0.22 -0.75 4.34 3.83 2a1aA1 ALA 140 HB3 -0.21 0.06 0.11 -0.04 1.41 1.32 2a1aA1 TYR 141 H 0.49 0.09 -0.32 -0.55 8.29 7.99 2a1aA1 TYR 141 HA -0.31 0.08 0.39 -0.75 4.56 3.96 2a1aA1 TYR 141 HB2 -0.29 0.04 0.06 -0.04 3.06 2.83 2a1aA1 TYR 141 HB3 -0.34 -0.01 0.04 -0.04 2.98 2.63 2a1aA1 TYR 141 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.95 2a1aA1 TYR 141 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 2a1aA1 GLU 142 H 0.10 0.38 -0.15 -0.55 8.60 8.39 2a1aA1 GLU 142 HA 0.01 0.02 0.39 -0.75 4.29 3.95 2a1aA1 GLU 142 HB2 0.12 0.16 0.13 -0.04 2.09 2.46 2a1aA1 GLU 142 HB3 0.09 -0.01 0.12 -0.04 1.99 2.14 2a1aA1 GLU 142 HG2 0.13 -0.06 0.14 -0.04 2.34 2.50 2a1aA1 GLU 142 HG3 0.12 0.08 0.12 -0.04 2.34 2.61 2a1aA1 ALA 143 H -0.19 0.25 -0.21 -0.55 8.40 7.70 2a1aA1 ALA 143 HA -1.35 0.06 0.46 -0.75 4.34 2.77 2a1aA1 ALA 143 HB3 -0.45 0.04 0.01 -0.04 1.41 0.98 2a1aA1 PHE 144 H -0.09 0.58 -0.07 -0.55 8.34 8.21 2a1aA1 PHE 144 HA -0.24 0.02 0.36 -0.75 4.62 4.00 2a1aA1 PHE 144 HB2 -0.27 0.15 0.18 -0.04 3.15 3.17 2a1aA1 PHE 144 HB3 -0.15 -0.00 -0.01 -0.04 3.06 2.85 2a1aA1 PHE 144 HD2 -0.12 -0.03 -0.07 -0.04 7.28 7.02 2a1aA1 PHE 144 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 2a1aA1 PHE 144 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.14 2a1aA1 LYS 145 H -0.20 0.58 -0.07 -0.55 8.42 8.18 2a1aA1 LYS 145 HA -0.13 0.04 0.43 -0.75 4.32 3.90 2a1aA1 LYS 145 HB2 -0.25 -0.01 0.10 -0.04 1.87 1.66 2a1aA1 LYS 145 HB3 -0.10 0.02 0.20 -0.04 1.79 1.87 2a1aA1 LYS 145 HG2 -0.04 0.02 -0.25 -0.04 1.46 1.15 2a1aA1 LYS 145 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 2a1aA1 LYS 145 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2a1aA1 LYS 145 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 2a1aA1 LYS 145 HE2 0.05 -0.03 0.03 -0.04 2.99 3.00 2a1aA1 LYS 145 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 2a1aA1 LEU 146 H -0.19 0.75 0.02 -0.55 8.37 8.40 2a1aA1 LEU 146 HA -0.07 -0.04 0.43 -0.75 4.35 3.92 2a1aA1 LEU 146 HB2 -0.31 0.16 0.21 -0.04 1.64 1.66 2a1aA1 LEU 146 HB3 -0.11 -0.05 0.01 -0.04 1.64 1.45 2a1aA1 LEU 146 HG 0.10 -0.03 0.03 -0.04 1.64 1.70 2a1aA1 LEU 146 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2a1aA1 LEU 146 HD23 0.12 0.01 0.02 -0.04 0.89 1.00 2a1aA1 SER 147 H -0.27 0.50 -0.45 -0.55 8.46 7.70 2a1aA1 SER 147 HA -0.30 0.12 0.28 -0.75 4.49 3.84 2a1aA1 SER 147 HB2 -0.70 -0.11 0.02 -0.04 3.95 3.12 2a1aA1 SER 147 HB3 -0.64 0.16 0.05 -0.04 3.93 3.45 2a1aA1 ILE 148 H -0.08 0.44 -0.42 -0.55 8.25 7.64 2a1aA1 ILE 148 HA 0.01 0.04 0.37 -0.75 4.18 3.84 2a1aA1 ILE 148 HB -0.03 0.08 0.14 -0.04 1.89 2.04 2a1aA1 ILE 148 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2a1aA1 ILE 148 HG13 -0.04 0.20 0.13 -0.04 1.21 1.46 2a1aA1 ILE 148 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2a1aA1 ILE 148 HD13 -0.04 -0.02 0.06 -0.04 0.88 0.84 2a1aA1 ILE 149 H -0.04 0.31 -0.15 -0.55 8.25 7.82 2a1aA1 ILE 149 HA -0.00 0.10 0.57 -0.75 4.18 4.09 2a1aA1 ILE 149 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 2a1aA1 ILE 149 HG12 0.00 -0.03 0.14 -0.04 1.49 1.57 2a1aA1 ILE 149 HG13 -0.00 0.00 0.09 -0.04 1.21 1.26 2a1aA1 ILE 149 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 2a1aA1 ILE 149 HD13 0.00 -0.02 0.02 -0.04 0.88 0.85 2a1aA1 ASP 150 H -0.03 0.32 -0.53 -0.55 8.40 7.61 2a1aA1 ASP 150 HA 0.01 0.05 0.76 -0.75 4.63 4.70 2a1aA1 ASP 150 HB2 -0.00 0.06 -0.28 -0.04 2.71 2.45 2a1aA1 ASP 150 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 2a1aA1 GLU 151 H 0.05 0.18 0.09 -0.55 8.60 8.37 2a1aA1 GLU 151 HA 0.18 0.21 0.42 -0.75 4.29 4.34 2a1aA1 GLU 151 HB2 0.09 -0.04 0.10 -0.04 2.09 2.20 2a1aA1 GLU 151 HB3 0.17 -0.02 0.03 -0.04 1.99 2.13 2a1aA1 GLU 151 HG2 0.16 0.01 0.06 -0.04 2.34 2.54 2a1aA1 GLU 151 HG3 0.10 0.11 0.05 -0.04 2.34 2.56 2a1aA1 THR 152 H 0.03 0.09 -0.43 -0.55 8.28 7.42 2a1aA1 THR 152 HA 0.10 0.08 0.37 -0.75 4.39 4.18 2a1aA1 THR 152 HB 0.05 0.01 0.10 -0.04 4.32 4.44 2a1aA1 THR 152 HG23 0.04 -0.00 0.00 -0.04 1.22 1.22 2a1aA1 VAL 153 H -0.09 0.39 -0.35 -0.55 8.24 7.64 2a1aA1 VAL 153 HA 0.05 0.03 0.43 -0.75 4.13 3.89 2a1aA1 VAL 153 HB -0.66 0.07 0.02 -0.04 2.12 1.51 2a1aA1 VAL 153 HG13 -0.85 0.02 -0.17 -0.04 0.97 -0.06 2a1aA1 VAL 153 HG23 -0.17 -0.01 -0.10 -0.04 0.95 0.63 2a1aA1 TRP 154 H 0.01 0.35 -0.35 -0.55 7.97 7.43 2a1aA1 TRP 154 HA 0.03 0.07 0.36 -0.75 4.62 4.32 2a1aA1 TRP 154 HB2 -0.00 0.16 0.13 -0.04 3.23 3.47 2a1aA1 TRP 154 HB3 -0.01 -0.05 0.04 -0.04 3.23 3.17 2a1aA1 TRP 154 HD1 -0.03 0.07 0.15 -0.04 7.22 7.36 2a1aA1 TRP 154 HE1 -0.08 0.05 -0.02 -0.04 10.20 10.11 2a1aA1 TRP 154 HE3 -0.01 0.04 -0.01 -0.04 7.59 7.57 2a1aA1 TRP 154 HZ2 -0.26 0.03 -0.10 -0.04 7.44 7.07 2a1aA1 TRP 154 HZ3 -0.01 -0.03 -0.08 -0.04 7.13 6.97 2a1aA1 TRP 154 HH2 -0.38 -0.06 -0.11 -0.04 7.19 6.60 2a1aA1 GLU 155 H 0.15 0.29 -0.31 -0.55 8.60 8.18 2a1aA1 GLU 155 HA 0.12 -0.06 0.32 -0.75 4.29 3.92 2a1aA1 GLU 155 HB2 0.09 0.09 0.18 -0.04 2.09 2.40 2a1aA1 GLU 155 HB3 0.08 0.03 0.02 -0.04 1.99 2.07 2a1aA1 GLU 155 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 2a1aA1 GLU 155 HG3 0.07 -0.05 0.07 -0.04 2.34 2.39 2a1aA1 GLY 156 H 0.08 0.08 0.12 -0.55 8.43 8.16 2a1aA1 GLY 156 HA2 0.06 -0.06 0.34 -0.51 4.01 3.84 2a1aA1 GLY 156 HA3 0.08 0.13 0.52 -0.51 4.01 4.23 2a1aA1 ILE 157 H 0.16 0.50 -0.44 -0.55 8.25 7.91 2a1aA1 ILE 157 HA 0.11 0.03 0.54 -0.75 4.18 4.11 2a1aA1 ILE 157 HB 0.28 0.15 0.17 -0.04 1.89 2.44 2a1aA1 ILE 157 HG12 0.21 0.11 -0.06 -0.04 1.49 1.71 2a1aA1 ILE 157 HG13 0.37 -0.07 0.01 -0.04 1.21 1.47 2a1aA1 ILE 157 HG23 0.16 0.03 -0.16 -0.04 0.93 0.92 2a1aA1 ILE 157 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.99 2a1aA1 GLU 158 H 0.05 0.20 0.19 -0.55 8.60 8.50 2a1aA1 GLU 158 HA 0.00 0.17 0.90 -0.75 4.29 4.61 2a1aA1 GLU 158 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 2a1aA1 GLU 158 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 2a1aA1 GLU 158 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 2a1aA1 GLU 158 HG3 0.02 0.06 -0.21 -0.04 2.34 2.17 2a1aA1 PRO 159 HA -0.06 0.10 0.24 -0.51 4.44 4.20 2a1aA1 PRO 159 HB2 -0.16 -0.09 -0.04 -0.04 2.28 1.95 2a1aA1 PRO 159 HB3 -0.15 0.02 -0.03 -0.04 2.02 1.82 2a1aA1 PRO 159 HG2 -0.12 -0.09 -0.38 -0.04 2.03 1.40 2a1aA1 PRO 159 HG3 -0.17 0.02 -0.04 -0.04 2.03 1.79 2a1aA1 PRO 159 HD2 -0.05 0.06 0.10 -0.04 3.68 3.75 2a1aA1 PRO 159 HD3 -0.05 0.34 -0.05 -0.04 3.65 3.85 2a1aA1 PRO 160 HA -0.05 0.14 0.55 -0.51 4.44 4.56 2a1aA1 PRO 160 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.11 2a1aA1 PRO 160 HB3 -0.05 0.05 0.07 -0.04 2.02 2.04 2a1aA1 PRO 160 HG2 -0.09 -0.01 -0.04 -0.04 2.03 1.85 2a1aA1 PRO 160 HG3 -0.06 0.07 -0.03 -0.04 2.03 1.96 2a1aA1 PRO 160 HD2 -0.13 0.03 0.11 -0.04 3.68 3.65 2a1aA1 PRO 160 HD3 -0.08 0.17 0.06 -0.04 3.65 3.76 2a1aA1 SER 161 H -0.16 0.14 -0.12 -0.55 8.46 7.77 2a1aA1 SER 161 HA -0.09 0.27 0.82 -0.75 4.49 4.74 2a1aA1 SER 161 HB2 -0.24 0.01 0.04 -0.04 3.95 3.72 2a1aA1 SER 161 HB3 -0.19 -0.34 0.01 -0.04 3.93 3.37 2a1aA1 LYS 162 H -0.09 0.26 0.11 -0.55 8.42 8.14 2a1aA1 LYS 162 HA -0.14 0.16 0.52 -0.75 4.32 4.10 2a1aA1 LYS 162 HB2 -0.07 0.07 0.13 -0.04 1.87 1.96 2a1aA1 LYS 162 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 2a1aA1 LYS 162 HG2 -0.10 0.03 0.07 -0.04 1.46 1.42 2a1aA1 LYS 162 HG3 -0.06 0.04 0.02 -0.04 1.46 1.42 2a1aA1 LYS 162 HD2 -0.06 -0.00 -0.11 -0.04 1.69 1.48 2a1aA1 LYS 162 HD3 -0.09 -0.05 -0.21 -0.04 1.68 1.28 2a1aA1 LYS 162 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.87 2a1aA1 LYS 162 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2a1aA1 ASP 163 H -0.14 0.08 -0.19 -0.55 8.40 7.60 2a1aA1 ASP 163 HA -0.11 0.13 0.37 -0.75 4.63 4.26 2a1aA1 ASP 163 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.71 2a1aA1 ASP 163 HB3 0.20 0.08 -0.03 -0.04 2.70 2.90 2a1aA1 VAL 164 H -0.56 0.05 -0.15 -0.55 8.24 7.03 2a1aA1 VAL 164 HA -1.31 0.11 0.45 -0.75 4.13 2.63 2a1aA1 VAL 164 HB -0.72 0.01 0.06 -0.04 2.12 1.43 2a1aA1 VAL 164 HG13 -0.29 0.06 -0.06 -0.04 0.97 0.64 2a1aA1 VAL 164 HG23 -0.42 0.02 -0.04 -0.04 0.95 0.47 2a1aA1 LEU 165 H -0.33 0.32 -0.49 -0.55 8.37 7.32 2a1aA1 LEU 165 HA -0.39 0.04 0.41 -0.75 4.35 3.65 2a1aA1 LEU 165 HB2 -0.29 0.05 0.09 -0.04 1.64 1.44 2a1aA1 LEU 165 HB3 -0.32 0.12 0.07 -0.04 1.64 1.46 2a1aA1 LEU 165 HG -0.84 -0.06 0.00 -0.04 1.64 0.71 2a1aA1 LEU 165 HD13 -0.47 -0.01 -0.02 -0.04 0.93 0.39 2a1aA1 LEU 165 HD23 -0.38 0.02 -0.02 -0.04 0.89 0.47 2a1aA1 ASP 166 H -0.25 0.35 -0.12 -0.55 8.40 7.83 2a1aA1 ASP 166 HA -0.21 0.06 0.52 -0.75 4.63 4.24 2a1aA1 ASP 166 HB2 -0.10 0.08 0.16 -0.04 2.71 2.81 2a1aA1 ASP 166 HB3 -0.07 -0.02 -0.00 -0.04 2.70 2.57 2a1aA1 GLU 167 H -0.16 0.43 -0.20 -0.55 8.60 8.12 2a1aA1 GLU 167 HA 0.06 0.07 0.49 -0.75 4.29 4.16 2a1aA1 GLU 167 HB2 0.23 0.01 0.07 -0.04 2.09 2.36 2a1aA1 GLU 167 HB3 -0.02 0.08 0.12 -0.04 1.99 2.14 2a1aA1 GLU 167 HG2 0.24 -0.00 -0.04 -0.04 2.34 2.49 2a1aA1 GLU 167 HG3 0.27 -0.02 -0.18 -0.04 2.34 2.37 2a1aA1 LEU 168 H -0.19 0.39 -0.21 -0.55 8.37 7.81 2a1aA1 LEU 168 HA -0.07 0.03 0.42 -0.75 4.35 3.97 2a1aA1 LEU 168 HB2 -0.21 -0.02 0.07 -0.04 1.64 1.44 2a1aA1 LEU 168 HB3 -0.33 0.12 0.17 -0.04 1.64 1.56 2a1aA1 LEU 168 HG -0.33 0.05 -0.27 -0.04 1.64 1.05 2a1aA1 LEU 168 HD13 -0.48 -0.02 -0.06 -0.04 0.93 0.33 2a1aA1 LEU 168 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 2a1aA1 LYS 169 H -0.29 0.58 -0.08 -0.55 8.42 8.08 2a1aA1 LYS 169 HA -0.03 0.02 0.32 -0.75 4.32 3.86 2a1aA1 LYS 169 HB2 -0.44 0.24 0.19 -0.04 1.87 1.83 2a1aA1 LYS 169 HB3 -0.16 0.03 0.05 -0.04 1.79 1.67 2a1aA1 LYS 169 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2a1aA1 LYS 169 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 2a1aA1 LYS 169 HD2 -0.28 -0.01 0.01 -0.04 1.69 1.37 2a1aA1 LYS 169 HD3 -0.53 0.00 -0.03 -0.04 1.68 1.08 2a1aA1 LYS 169 HE2 -0.13 -0.04 -0.02 -0.04 2.99 2.76 2a1aA1 LYS 169 HE3 -0.11 0.02 -0.02 -0.04 2.99 2.84 2a1aA1 ASN 170 H -0.05 0.40 -0.39 -0.55 8.53 7.95 2a1aA1 ASN 170 HA -0.01 0.07 0.58 -0.75 4.76 4.64 2a1aA1 ASN 170 HB2 0.02 0.09 0.15 -0.04 2.88 3.09 2a1aA1 ASN 170 HB3 0.00 -0.03 -0.01 -0.04 2.79 2.71 2a1aA1 ASN 170 HD21 -0.04 -0.11 -0.01 -0.04 7.03 6.84 2a1aA1 ASN 170 HD22 -0.06 0.39 0.13 -0.04 7.74 8.16 2a1aA1 TYR 171 H 0.12 0.51 -0.13 -0.55 8.29 8.23 2a1aA1 TYR 171 HA -0.04 0.01 0.36 -0.75 4.56 4.14 2a1aA1 TYR 171 HB2 0.02 0.13 0.16 -0.04 3.06 3.33 2a1aA1 TYR 171 HB3 -0.05 0.04 0.10 -0.04 2.98 3.04 2a1aA1 TYR 171 HD2 -0.08 0.02 -0.17 -0.04 7.15 6.88 2a1aA1 TYR 171 HE2 -0.35 -0.02 -0.02 -0.04 6.85 6.41 2a1aA1 ILE 172 H 0.06 0.50 -0.32 -0.55 8.25 7.94 2a1aA1 ILE 172 HA 0.08 -0.05 0.35 -0.75 4.18 3.81 2a1aA1 ILE 172 HB 0.01 0.17 0.04 -0.04 1.89 2.07 2a1aA1 ILE 172 HG12 -0.10 -0.10 -0.02 -0.04 1.49 1.23 2a1aA1 ILE 172 HG13 -0.13 0.02 -0.03 -0.04 1.21 1.03 2a1aA1 ILE 172 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2a1aA1 ILE 172 HD13 -0.63 -0.02 -0.11 -0.04 0.88 0.07 2a1aA1 SER 173 H -0.01 0.33 -0.51 -0.55 8.46 7.72 2a1aA1 SER 173 HA -0.03 0.04 0.70 -0.75 4.49 4.45 2a1aA1 SER 173 HB2 -0.03 0.09 0.23 -0.04 3.95 4.19 2a1aA1 SER 173 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.92 2a1aA1 LYS 174 H -0.05 0.29 -0.32 -0.55 8.42 7.79 2a1aA1 LYS 174 HA -0.13 0.15 0.77 -0.75 4.32 4.36 2a1aA1 LYS 174 HB2 -0.14 -0.09 0.04 -0.04 1.87 1.64 2a1aA1 LYS 174 HB3 -0.29 0.19 0.03 -0.04 1.79 1.68 2a1aA1 LYS 174 HG2 -0.03 0.19 0.06 -0.04 1.46 1.64 2a1aA1 LYS 174 HG3 -0.02 -0.41 0.16 -0.04 1.46 1.15 2a1aA1 LYS 174 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.60 2a1aA1 LYS 174 HD3 0.03 0.10 -0.01 -0.04 1.68 1.76 2a1aA1 LYS 174 HE2 0.22 -0.06 -0.02 -0.04 2.99 3.08 2a1aA1 LYS 174 HE3 0.08 0.04 0.02 -0.04 2.99 3.09 2a1aA1 ARG 175 H -0.03 0.19 0.05 -0.55 8.46 8.12 2a1aA1 ARG 175 HA -0.01 0.04 0.17 -0.75 4.34 3.79