============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 4 0.900 21.515 22.524 12.707 -99.200 -91.000 HIS 5 0.900 25.237 27.753 7.959 -99.200 -91.000 HIS 6 0.900 21.636 31.936 10.302 -99.200 -91.000 HIS 7 0.900 17.246 24.478 9.628 -99.200 -91.000 HIS 8 0.900 19.549 30.563 4.638 -99.200 -91.000 HIS 9 0.900 20.963 20.982 0.934 -99.200 -91.000 TYR 20 0.840 10.734 2.589 -2.699 -99.200 -91.000 PHE 32 1.000 -3.986 -21.792 1.017 -99.200 -91.000 TYR 35 0.840 7.090 -20.363 3.427 -99.200 -91.000 PHE 41 1.000 0.743 -10.233 4.302 -99.200 -91.000 PHE 50 1.000 -1.593 -1.520 3.506 -99.200 -91.000 TYR 57 0.840 -3.939 -13.565 -4.277 -99.200 -91.000 TRP 83 1.040 13.601 -12.178 4.831 -99.200 -91.000 TRP6 83 1.020 13.387 -10.150 3.646 -99.200 -91.000 PHE 91 1.000 10.019 -3.531 3.149 -99.200 -91.000 PHE 92 1.000 4.685 -4.629 -0.121 -99.200 -91.000 HIS 95 0.900 9.743 0.701 3.419 -99.200 -91.000 TYR 106 0.840 -13.703 -7.216 0.568 -99.200 -91.000 TYR 120 0.840 0.444 -32.811 26.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a4hA4 MET 53 HA 0.02 -0.09 0.19 -0.75 4.52 3.89 2a4hA4 MET 53 HB2 0.02 0.01 0.14 -0.04 2.15 2.27 2a4hA4 MET 53 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 2a4hA4 MET 53 HG2 0.01 -0.01 0.04 -0.04 2.63 2.64 2a4hA4 MET 53 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2a4hA4 MET 53 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 2a4hA4 ALA 54 H 0.04 0.06 0.02 -0.55 8.40 7.96 2a4hA4 ALA 54 HA 0.05 0.09 0.41 -0.75 4.34 4.13 2a4hA4 ALA 54 HB3 0.08 0.04 -0.05 -0.04 1.41 1.44 2a4hA4 SER 55 H 0.07 0.12 0.10 -0.55 8.46 8.19 2a4hA4 SER 55 HA -0.01 0.01 0.42 -0.75 4.49 4.15 2a4hA4 SER 55 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.81 2a4hA4 SER 55 HB3 0.04 0.25 0.15 -0.04 3.93 4.33 2a4hA4 HIS 56 H -0.11 0.09 0.12 -0.55 8.41 7.96 2a4hA4 HIS 56 HA 0.01 0.23 0.85 -0.75 4.63 4.97 2a4hA4 HIS 56 HB2 -0.32 -0.12 0.06 -0.04 3.26 2.85 2a4hA4 HIS 56 HB3 -0.06 0.05 -0.06 -0.04 3.20 3.08 2a4hA4 HIS 56 HD2 -0.25 -0.11 -0.20 -0.04 6.97 6.37 2a4hA4 HIS 56 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 2a4hA4 HIS 57 H -0.12 0.07 0.06 -0.55 8.41 7.88 2a4hA4 HIS 57 HA -0.07 0.04 0.48 -0.75 4.63 4.33 2a4hA4 HIS 57 HB2 0.19 0.02 0.02 -0.04 3.26 3.46 2a4hA4 HIS 57 HB3 -0.04 0.23 -0.08 -0.04 3.20 3.27 2a4hA4 HIS 57 HD2 -0.00 0.08 -0.32 -0.04 6.97 6.69 2a4hA4 HIS 57 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2a4hA4 HIS 58 H -0.06 0.19 0.10 -0.55 8.41 8.10 2a4hA4 HIS 58 HA 0.15 0.06 0.32 -0.75 4.63 4.40 2a4hA4 HIS 58 HB2 0.23 0.26 0.04 -0.04 3.26 3.75 2a4hA4 HIS 58 HB3 0.35 0.04 0.13 -0.04 3.20 3.67 2a4hA4 HIS 58 HD2 0.25 -0.03 -0.34 -0.04 6.97 6.81 2a4hA4 HIS 58 HE1 0.07 0.01 -0.01 -0.04 7.75 7.77 2a4hA4 HIS 59 H -0.16 -0.13 -0.61 -0.55 8.41 6.95 2a4hA4 HIS 59 HA 0.01 -0.12 0.33 -0.75 4.63 4.10 2a4hA4 HIS 59 HB2 -0.08 0.17 -0.07 -0.04 3.26 3.24 2a4hA4 HIS 59 HB3 -0.06 -0.09 0.07 -0.04 3.20 3.08 2a4hA4 HIS 59 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.77 2a4hA4 HIS 59 HE1 -0.20 0.06 -0.05 -0.04 7.75 7.52 2a4hA4 HIS 60 H 0.07 0.07 0.03 -0.55 8.41 8.03 2a4hA4 HIS 60 HA 0.05 0.24 0.77 -0.75 4.63 4.93 2a4hA4 HIS 60 HB2 -0.07 -0.01 -0.01 -0.04 3.26 3.13 2a4hA4 HIS 60 HB3 0.00 0.01 0.19 -0.04 3.20 3.36 2a4hA4 HIS 60 HD2 0.02 -0.04 0.05 -0.04 6.97 6.95 2a4hA4 HIS 60 HE1 0.09 -0.08 0.02 -0.04 7.75 7.74 2a4hA4 HIS 61 H 0.14 -0.11 0.02 -0.55 8.41 7.92 2a4hA4 HIS 61 HA 0.03 0.31 0.92 -0.75 4.63 5.13 2a4hA4 HIS 61 HB2 0.02 0.06 0.06 -0.04 3.26 3.36 2a4hA4 HIS 61 HB3 0.02 -0.22 0.19 -0.04 3.20 3.15 2a4hA4 HIS 61 HD2 0.02 0.01 0.00 -0.04 6.97 6.96 2a4hA4 HIS 61 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2a4hA4 LEU 62 H -0.01 -0.09 0.15 -0.55 8.37 7.88 2a4hA4 LEU 62 HA -0.04 0.25 0.47 -0.75 4.35 4.27 2a4hA4 LEU 62 HB2 -0.31 0.15 -0.22 -0.04 1.64 1.22 2a4hA4 LEU 62 HB3 -0.33 -0.10 0.03 -0.04 1.64 1.20 2a4hA4 LEU 62 HG -0.09 -0.06 0.16 -0.04 1.64 1.61 2a4hA4 LEU 62 HD13 -0.04 0.03 0.07 -0.04 0.93 0.95 2a4hA4 LEU 62 HD23 -0.11 0.01 0.02 -0.04 0.89 0.77 2a4hA4 ASP 63 H 0.01 -0.03 0.03 -0.55 8.40 7.85 2a4hA4 ASP 63 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 2a4hA4 ASP 63 HB2 -0.08 0.04 0.12 -0.04 2.71 2.75 2a4hA4 ASP 63 HB3 -0.05 0.02 -0.07 -0.04 2.70 2.55 2a4hA4 GLN 64 H -0.06 -0.21 -0.67 -0.55 8.47 6.99 2a4hA4 GLN 64 HA -0.07 -0.02 0.24 -0.75 4.36 3.76 2a4hA4 GLN 64 HB2 -0.03 0.14 -0.12 -0.04 2.15 2.10 2a4hA4 GLN 64 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 2a4hA4 GLN 64 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 2a4hA4 GLN 64 HG3 0.06 -0.16 -0.17 -0.04 2.39 2.09 2a4hA4 GLN 64 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 2a4hA4 GLN 64 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 2a4hA4 GLN 65 H -0.09 0.02 -0.03 -0.55 8.47 7.82 2a4hA4 GLN 65 HA -0.05 0.10 0.31 -0.75 4.36 3.97 2a4hA4 GLN 65 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 2a4hA4 GLN 65 HB3 -0.06 -0.06 0.01 -0.04 2.02 1.88 2a4hA4 GLN 65 HG2 -0.04 0.07 -0.21 -0.04 2.40 2.19 2a4hA4 GLN 65 HG3 -0.04 0.01 0.04 -0.04 2.39 2.35 2a4hA4 GLN 65 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 2a4hA4 GLN 65 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2a4hA4 PRO 66 HA -0.04 0.02 0.38 -0.51 4.44 4.29 2a4hA4 PRO 66 HB2 -0.03 -0.00 0.23 -0.04 2.28 2.44 2a4hA4 PRO 66 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.08 2a4hA4 PRO 66 HG2 -0.03 0.02 0.12 -0.04 2.03 2.09 2a4hA4 PRO 66 HG3 -0.04 0.06 0.14 -0.04 2.03 2.15 2a4hA4 PRO 66 HD2 -0.04 0.05 0.19 -0.04 3.68 3.83 2a4hA4 PRO 66 HD3 -0.04 0.22 0.21 -0.04 3.65 3.99 2a4hA4 ALA 67 H -0.04 0.21 0.16 -0.55 8.40 8.18 2a4hA4 ALA 67 HA -0.03 0.05 0.85 -0.75 4.34 4.46 2a4hA4 ALA 67 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2a4hA4 ALA 68 H -0.04 0.06 0.03 -0.55 8.40 7.91 2a4hA4 ALA 68 HA -0.03 0.25 0.90 -0.75 4.34 4.71 2a4hA4 ALA 68 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2a4hA4 GLN 69 H -0.05 -0.10 0.14 -0.55 8.47 7.91 2a4hA4 GLN 69 HA -0.12 0.25 0.85 -0.75 4.36 4.59 2a4hA4 GLN 69 HB2 -0.13 0.29 0.08 -0.04 2.15 2.35 2a4hA4 GLN 69 HB3 -0.11 0.00 0.04 -0.04 2.02 1.91 2a4hA4 GLN 69 HG2 -0.05 -0.14 0.07 -0.04 2.40 2.24 2a4hA4 GLN 69 HG3 -0.06 0.13 0.03 -0.04 2.39 2.44 2a4hA4 GLN 69 HE21 -0.04 0.06 0.03 -0.04 6.97 6.98 2a4hA4 GLN 69 HE22 -0.04 0.01 0.01 -0.04 7.69 7.64 2a4hA4 ARG 70 H -0.04 -0.16 0.00 -0.55 8.46 7.71 2a4hA4 ARG 70 HA -0.03 0.01 0.32 -0.75 4.34 3.88 2a4hA4 ARG 70 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 2a4hA4 ARG 70 HB3 -0.01 -0.05 -0.12 -0.04 1.80 1.58 2a4hA4 ARG 70 HG2 0.03 -0.05 -0.63 -0.04 1.67 0.98 2a4hA4 ARG 70 HG3 0.14 0.25 0.03 -0.04 1.67 2.05 2a4hA4 ARG 70 HD2 0.09 -0.03 0.00 -0.04 3.22 3.24 2a4hA4 ARG 70 HD3 0.06 -0.04 -0.09 -0.04 3.22 3.12 2a4hA4 THR 71 H -0.01 -0.13 -0.25 -0.55 8.28 7.34 2a4hA4 THR 71 HA 0.13 0.24 0.25 -0.75 4.39 4.26 2a4hA4 THR 71 HB 0.05 -0.01 -0.24 -0.04 4.32 4.07 2a4hA4 THR 71 HG23 -0.03 -0.02 -0.31 -0.04 1.22 0.82 2a4hA4 TYR 72 H 0.26 0.61 0.42 -0.55 8.29 9.03 2a4hA4 TYR 72 HA 0.01 0.18 0.94 -0.75 4.56 4.94 2a4hA4 TYR 72 HB2 0.03 0.06 0.14 -0.04 3.06 3.25 2a4hA4 TYR 72 HB3 0.02 -0.15 0.29 -0.04 2.98 3.11 2a4hA4 TYR 72 HD2 0.03 0.01 -0.02 -0.04 7.15 7.12 2a4hA4 TYR 72 HE2 0.05 0.00 -0.00 -0.04 6.85 6.86 2a4hA4 ALA 73 H 0.12 0.15 0.30 -0.55 8.40 8.42 2a4hA4 ALA 73 HA 0.04 0.14 0.74 -0.75 4.34 4.51 2a4hA4 ALA 73 HB3 0.02 -0.00 0.21 -0.04 1.41 1.60 2a4hA4 LYS 74 H 0.14 0.22 0.23 -0.55 8.42 8.45 2a4hA4 LYS 74 HA 0.04 0.19 0.58 -0.75 4.32 4.38 2a4hA4 LYS 74 HB2 0.03 0.23 -0.20 -0.04 1.87 1.89 2a4hA4 LYS 74 HB3 0.05 -0.25 -0.49 -0.04 1.79 1.06 2a4hA4 LYS 74 HG2 0.02 -0.07 -0.11 -0.04 1.46 1.26 2a4hA4 LYS 74 HG3 0.01 0.18 0.18 -0.04 1.46 1.79 2a4hA4 LYS 74 HD2 0.01 0.10 -0.06 -0.04 1.69 1.70 2a4hA4 LYS 74 HD3 0.02 -0.23 -0.21 -0.04 1.68 1.23 2a4hA4 LYS 74 HE2 0.01 -0.09 -0.12 -0.04 2.99 2.74 2a4hA4 LYS 74 HE3 -0.01 0.09 -0.03 -0.04 2.99 3.01 2a4hA4 ALA 75 H 0.00 0.62 0.38 -0.55 8.40 8.86 2a4hA4 ALA 75 HA 0.06 0.05 0.76 -0.75 4.34 4.45 2a4hA4 ALA 75 HB3 0.10 0.01 -0.16 -0.04 1.41 1.32 2a4hA4 ILE 76 H 0.05 0.78 0.35 -0.55 8.25 8.88 2a4hA4 ILE 76 HA -0.14 -0.08 0.89 -0.75 4.18 4.10 2a4hA4 ILE 76 HB 0.01 0.00 0.07 -0.04 1.89 1.92 2a4hA4 ILE 76 HG12 -0.04 0.20 -0.06 -0.04 1.49 1.55 2a4hA4 ILE 76 HG13 -0.00 -0.08 -0.54 -0.04 1.21 0.55 2a4hA4 ILE 76 HG23 -0.04 -0.04 -0.10 -0.04 0.93 0.71 2a4hA4 ILE 76 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2a4hA4 LEU 77 H -0.12 -0.07 0.17 -0.55 8.37 7.80 2a4hA4 LEU 77 HA 0.16 0.32 1.02 -0.75 4.35 5.10 2a4hA4 LEU 77 HB2 0.12 0.02 0.02 -0.04 1.64 1.76 2a4hA4 LEU 77 HB3 -0.00 -0.04 0.23 -0.04 1.64 1.79 2a4hA4 LEU 77 HG 0.12 0.01 -0.08 -0.04 1.64 1.65 2a4hA4 LEU 77 HD13 0.26 0.03 -0.19 -0.04 0.93 0.99 2a4hA4 LEU 77 HD23 0.40 0.00 -0.09 -0.04 0.89 1.17 2a4hA4 GLU 78 H 0.06 0.38 0.10 -0.55 8.60 8.60 2a4hA4 GLU 78 HA 0.02 0.15 0.61 -0.75 4.29 4.31 2a4hA4 GLU 78 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 2a4hA4 GLU 78 HB3 0.03 -0.04 -0.05 -0.04 1.99 1.89 2a4hA4 GLU 78 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2a4hA4 GLU 78 HG3 0.02 -0.02 -0.10 -0.04 2.34 2.19 2a4hA4 VAL 79 H 0.08 0.57 0.38 -0.55 8.24 8.72 2a4hA4 VAL 79 HA 0.07 0.11 0.61 -0.75 4.13 4.17 2a4hA4 VAL 79 HB 0.11 -0.20 -0.03 -0.04 2.12 1.95 2a4hA4 VAL 79 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.92 2a4hA4 VAL 79 HG23 0.20 0.07 -0.00 -0.04 0.95 1.18 2a4hA4 CYS 80 H 0.05 0.17 0.00 -0.55 8.50 8.18 2a4hA4 CYS 80 HA 0.05 0.57 0.37 -0.75 4.58 4.82 2a4hA4 CYS 80 HB2 0.01 0.12 -0.29 -0.04 2.97 2.77 2a4hA4 CYS 80 HB3 0.03 0.03 -0.50 -0.04 2.97 2.49 2a4hA4 THR 81 H 0.07 0.01 -0.45 -0.55 8.28 7.35 2a4hA4 THR 81 HA 0.09 -0.05 0.20 -0.75 4.39 3.88 2a4hA4 THR 81 HB 0.09 -0.03 0.14 -0.04 4.32 4.48 2a4hA4 THR 81 HG23 -0.07 0.02 -0.12 -0.04 1.22 1.01 2a4hA4 CYS 82 H 0.02 -0.03 -0.68 -0.55 8.50 7.25 2a4hA4 CYS 82 HA -0.02 0.23 0.50 -0.75 4.58 4.53 2a4hA4 CYS 82 HB2 -0.03 -0.09 -0.04 -0.04 2.97 2.77 2a4hA4 CYS 82 HB3 -0.03 0.04 0.04 -0.04 2.97 2.98 2a4hA4 LYS 83 H -0.03 0.02 -0.22 -0.55 8.42 7.63 2a4hA4 LYS 83 HA -0.29 0.17 0.64 -0.75 4.32 4.09 2a4hA4 LYS 83 HB2 -0.57 -0.13 0.20 -0.04 1.87 1.33 2a4hA4 LYS 83 HB3 -0.78 0.10 0.11 -0.04 1.79 1.18 2a4hA4 LYS 83 HG2 0.22 0.09 0.06 -0.04 1.46 1.79 2a4hA4 LYS 83 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 2a4hA4 LYS 83 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.62 2a4hA4 LYS 83 HD3 0.01 -0.03 -0.29 -0.04 1.68 1.33 2a4hA4 LYS 83 HE2 -0.03 -0.14 -0.40 -0.04 2.99 2.38 2a4hA4 LYS 83 HE3 0.12 -0.01 0.03 -0.04 2.99 3.09 2a4hA4 PHE 84 H 0.10 0.34 -0.90 -0.55 8.34 7.32 2a4hA4 PHE 84 HA -0.07 0.00 0.15 -0.75 4.62 3.95 2a4hA4 PHE 84 HB2 -0.08 0.34 0.08 -0.04 3.15 3.45 2a4hA4 PHE 84 HB3 -0.07 0.01 -0.10 -0.04 3.06 2.87 2a4hA4 PHE 84 HD2 -0.07 -0.03 -0.04 -0.04 7.28 7.09 2a4hA4 PHE 84 HE2 -0.09 0.00 -0.01 -0.04 7.38 7.24 2a4hA4 PHE 84 HZ -0.07 0.01 -0.01 -0.04 7.32 7.21 2a4hA4 ARG 85 H 0.00 -0.01 -0.68 -0.55 8.46 7.22 2a4hA4 ARG 85 HA 0.01 0.19 0.68 -0.75 4.34 4.47 2a4hA4 ARG 85 HB2 0.03 0.00 -0.00 -0.04 1.90 1.89 2a4hA4 ARG 85 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 2a4hA4 ARG 85 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 2a4hA4 ARG 85 HG3 0.00 0.02 -0.06 -0.04 1.67 1.60 2a4hA4 ARG 85 HD2 0.04 0.06 0.02 -0.04 3.22 3.30 2a4hA4 ARG 85 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2a4hA4 ALA 86 H -0.16 -0.06 -0.02 -0.55 8.40 7.61 2a4hA4 ALA 86 HA -0.01 0.11 0.50 -0.75 4.34 4.17 2a4hA4 ALA 86 HB3 -0.46 -0.02 0.13 -0.04 1.41 1.03 2a4hA4 TYR 87 H -0.36 0.23 0.07 -0.55 8.29 7.68 2a4hA4 TYR 87 HA -0.01 0.22 0.92 -0.75 4.56 4.93 2a4hA4 TYR 87 HB2 -0.01 -0.13 0.24 -0.04 3.06 3.12 2a4hA4 TYR 87 HB3 0.01 -0.01 0.17 -0.04 2.98 3.11 2a4hA4 TYR 87 HD2 -0.00 -0.00 -0.27 -0.04 7.15 6.83 2a4hA4 TYR 87 HE2 -0.01 -0.07 0.05 -0.04 6.85 6.78 2a4hA4 PRO 88 HA -0.27 0.06 0.29 -0.51 4.44 4.01 2a4hA4 PRO 88 HB2 -0.14 -0.03 -0.03 -0.04 2.28 2.04 2a4hA4 PRO 88 HB3 -0.20 0.31 0.09 -0.04 2.02 2.17 2a4hA4 PRO 88 HG2 -0.02 -0.07 -0.03 -0.04 2.03 1.86 2a4hA4 PRO 88 HG3 -0.04 0.15 0.00 -0.04 2.03 2.10 2a4hA4 PRO 88 HD2 0.05 0.26 -0.10 -0.04 3.68 3.85 2a4hA4 PRO 88 HD3 -0.03 0.23 -1.04 -0.04 3.65 2.77 2a4hA4 GLN 89 H 0.03 0.13 -0.49 -0.55 8.47 7.59 2a4hA4 GLN 89 HA -0.00 0.15 0.48 -0.75 4.36 4.24 2a4hA4 GLN 89 HB2 0.07 -0.02 0.02 -0.04 2.15 2.18 2a4hA4 GLN 89 HB3 0.08 -0.01 0.01 -0.04 2.02 2.05 2a4hA4 GLN 89 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 2a4hA4 GLN 89 HG3 0.02 0.02 -0.01 -0.04 2.39 2.39 2a4hA4 GLN 89 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 2a4hA4 GLN 89 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2a4hA4 ILE 90 H 0.07 0.24 -0.21 -0.55 8.25 7.79 2a4hA4 ILE 90 HA 0.27 -0.03 0.37 -0.75 4.18 4.04 2a4hA4 ILE 90 HB 0.06 0.10 0.19 -0.04 1.89 2.20 2a4hA4 ILE 90 HG12 0.17 -0.07 0.06 -0.04 1.49 1.61 2a4hA4 ILE 90 HG13 0.14 -0.02 0.10 -0.04 1.21 1.40 2a4hA4 ILE 90 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 2a4hA4 ILE 90 HD13 0.12 0.02 0.02 -0.04 0.88 1.01 2a4hA4 GLN 91 H -0.12 0.24 -0.05 -0.55 8.47 7.99 2a4hA4 GLN 91 HA -0.32 0.03 0.30 -0.75 4.36 3.62 2a4hA4 GLN 91 HB2 -0.10 -0.06 0.05 -0.04 2.15 2.00 2a4hA4 GLN 91 HB3 -0.24 0.11 -0.03 -0.04 2.02 1.82 2a4hA4 GLN 91 HG2 -0.14 0.04 -0.17 -0.04 2.40 2.10 2a4hA4 GLN 91 HG3 -0.08 -0.01 0.02 -0.04 2.39 2.28 2a4hA4 GLN 91 HE21 -0.05 0.02 -0.05 -0.04 6.97 6.84 2a4hA4 GLN 91 HE22 0.14 0.03 -0.03 -0.04 7.69 7.78 2a4hA4 ALA 92 H -0.17 0.08 -1.11 -0.55 8.40 6.65 2a4hA4 ALA 92 HA -0.11 0.03 0.35 -0.75 4.34 3.86 2a4hA4 ALA 92 HB3 -0.03 -0.01 0.18 -0.04 1.41 1.51 2a4hA4 PHE 93 H -0.02 0.60 0.08 -0.55 8.34 8.45 2a4hA4 PHE 93 HA 0.01 0.05 0.53 -0.75 4.62 4.45 2a4hA4 PHE 93 HB2 0.05 -0.04 0.13 -0.04 3.15 3.25 2a4hA4 PHE 93 HB3 0.04 -0.00 0.20 -0.04 3.06 3.26 2a4hA4 PHE 93 HD2 0.06 -0.02 -0.17 -0.04 7.28 7.11 2a4hA4 PHE 93 HE2 0.12 -0.05 -0.06 -0.04 7.38 7.35 2a4hA4 PHE 93 HZ 0.17 -0.02 -0.13 -0.04 7.32 7.30 2a4hA4 ILE 94 H -0.84 0.26 -0.34 -0.55 8.25 6.79 2a4hA4 ILE 94 HA -0.02 -0.01 0.39 -0.75 4.18 3.79 2a4hA4 ILE 94 HB -0.18 0.20 0.15 -0.04 1.89 2.02 2a4hA4 ILE 94 HG12 -0.46 -0.04 -0.05 -0.04 1.49 0.91 2a4hA4 ILE 94 HG13 -1.18 0.06 -0.11 -0.04 1.21 -0.07 2a4hA4 ILE 94 HG23 0.12 0.00 -0.08 -0.04 0.93 0.92 2a4hA4 ILE 94 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2a4hA4 GLN 95 H -0.12 0.59 -0.17 -0.55 8.47 8.23 2a4hA4 GLN 95 HA -0.03 0.08 0.53 -0.75 4.36 4.19 2a4hA4 GLN 95 HB2 -0.06 0.11 0.09 -0.04 2.15 2.24 2a4hA4 GLN 95 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 2a4hA4 GLN 95 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.28 2a4hA4 GLN 95 HG3 -0.08 0.16 -0.02 -0.04 2.39 2.41 2a4hA4 GLN 95 HE21 -0.13 0.00 -0.23 -0.04 6.97 6.57 2a4hA4 GLN 95 HE22 -0.07 -0.02 -0.06 -0.04 7.69 7.49 2a4hA4 SER 96 H -0.01 0.23 -0.31 -0.55 8.46 7.82 2a4hA4 SER 96 HA -0.02 0.01 0.39 -0.75 4.49 4.12 2a4hA4 SER 96 HB2 0.06 -0.00 0.22 -0.04 3.95 4.20 2a4hA4 SER 96 HB3 0.07 0.10 0.26 -0.04 3.93 4.31 2a4hA4 GLY 97 H -0.03 0.27 -0.28 -0.55 8.43 7.84 2a4hA4 GLY 97 HA2 -0.09 0.06 0.24 -0.51 4.01 3.71 2a4hA4 GLY 97 HA3 -0.09 0.25 0.86 -0.51 4.01 4.51 2a4hA4 ARG 98 H -0.04 0.12 -0.10 -0.55 8.46 7.90 2a4hA4 ARG 98 HA -0.10 0.10 0.39 -0.75 4.34 3.97 2a4hA4 ARG 98 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 2a4hA4 ARG 98 HB3 0.01 0.00 -0.04 -0.04 1.80 1.73 2a4hA4 ARG 98 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.67 2a4hA4 ARG 98 HG3 0.04 0.02 -0.01 -0.04 1.67 1.69 2a4hA4 ARG 98 HD2 -0.01 -0.02 -0.20 -0.04 3.22 2.95 2a4hA4 ARG 98 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 2a4hA4 PRO 99 HA -1.51 0.05 0.36 -0.51 4.44 2.83 2a4hA4 PRO 99 HB2 -0.05 0.15 -0.08 -0.04 2.28 2.25 2a4hA4 PRO 99 HB3 0.05 -0.04 0.04 -0.04 2.02 2.04 2a4hA4 PRO 99 HG2 0.22 0.09 -0.01 -0.04 2.03 2.29 2a4hA4 PRO 99 HG3 0.27 -0.06 -0.04 -0.04 2.03 2.15 2a4hA4 PRO 99 HD2 -0.06 0.05 -0.04 -0.04 3.68 3.59 2a4hA4 PRO 99 HD3 0.00 0.03 0.17 -0.04 3.65 3.81 2a4hA4 ALA 100 H -0.20 0.15 -0.70 -0.55 8.40 7.10 2a4hA4 ALA 100 HA -0.06 0.12 0.34 -0.75 4.34 3.99 2a4hA4 ALA 100 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 2a4hA4 LYS 101 H -0.25 0.34 -0.37 -0.55 8.42 7.59 2a4hA4 LYS 101 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 2a4hA4 LYS 101 HB2 0.10 0.12 0.04 -0.04 1.87 2.09 2a4hA4 LYS 101 HB3 0.14 -0.08 0.10 -0.04 1.79 1.91 2a4hA4 LYS 101 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 2a4hA4 LYS 101 HG3 -0.07 0.14 0.12 -0.04 1.46 1.62 2a4hA4 LYS 101 HD2 0.08 -0.04 0.02 -0.04 1.69 1.70 2a4hA4 LYS 101 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2a4hA4 LYS 101 HE2 0.00 -0.01 0.13 -0.04 2.99 3.07 2a4hA4 LYS 101 HE3 0.26 0.01 0.01 -0.04 2.99 3.24 2a4hA4 PHE 102 H -0.21 0.34 -0.72 -0.55 8.34 7.19 2a4hA4 PHE 102 HA 0.02 0.12 0.70 -0.75 4.62 4.71 2a4hA4 PHE 102 HB2 -0.01 0.10 0.18 -0.04 3.15 3.38 2a4hA4 PHE 102 HB3 0.02 -0.11 -0.07 -0.04 3.06 2.85 2a4hA4 PHE 102 HD2 0.06 -0.02 -0.34 -0.04 7.28 6.94 2a4hA4 PHE 102 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 2a4hA4 PHE 102 HZ 0.05 -0.06 -0.16 -0.04 7.32 7.12 2a4hA4 PRO 103 HA 0.03 0.16 0.31 -0.51 4.44 4.43 2a4hA4 PRO 103 HB2 0.03 0.02 -0.03 -0.04 2.28 2.25 2a4hA4 PRO 103 HB3 0.03 0.03 0.05 -0.04 2.02 2.10 2a4hA4 PRO 103 HG2 0.05 0.03 0.22 -0.04 2.03 2.28 2a4hA4 PRO 103 HG3 0.05 -0.07 0.10 -0.04 2.03 2.07 2a4hA4 PRO 103 HD2 0.13 0.07 0.30 -0.04 3.68 4.15 2a4hA4 PRO 103 HD3 0.10 0.33 0.02 -0.04 3.65 4.06 2a4hA4 ASN 104 H 0.06 0.19 -0.10 -0.55 8.53 8.13 2a4hA4 ASN 104 HA 0.02 0.08 0.36 -0.75 4.76 4.47 2a4hA4 ASN 104 HB2 0.04 -0.02 -0.05 -0.04 2.88 2.81 2a4hA4 ASN 104 HB3 0.04 -0.09 -0.13 -0.04 2.79 2.56 2a4hA4 ASN 104 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 2a4hA4 ASN 104 HD22 0.04 0.08 0.11 -0.04 7.74 7.93 2a4hA4 LEU 105 H 0.03 0.24 -0.96 -0.55 8.37 7.14 2a4hA4 LEU 105 HA -0.26 0.01 0.62 -0.75 4.35 3.96 2a4hA4 LEU 105 HB2 -0.20 -0.11 -0.13 -0.04 1.64 1.16 2a4hA4 LEU 105 HB3 0.06 0.34 0.11 -0.04 1.64 2.11 2a4hA4 LEU 105 HG -0.17 0.05 -0.21 -0.04 1.64 1.27 2a4hA4 LEU 105 HD13 -1.23 -0.05 -0.17 -0.04 0.93 -0.55 2a4hA4 LEU 105 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.90 2a4hA4 GLN 106 H -0.13 0.53 0.29 -0.55 8.47 8.61 2a4hA4 GLN 106 HA -0.07 0.17 0.34 -0.75 4.36 4.06 2a4hA4 GLN 106 HB2 -0.05 0.09 0.14 -0.04 2.15 2.29 2a4hA4 GLN 106 HB3 -0.08 -0.21 0.28 -0.04 2.02 1.97 2a4hA4 GLN 106 HG2 -0.06 -0.12 -0.11 -0.04 2.40 2.07 2a4hA4 GLN 106 HG3 -0.10 0.06 -0.52 -0.04 2.39 1.79 2a4hA4 GLN 106 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 2a4hA4 GLN 106 HE22 -0.04 -0.08 -0.07 -0.04 7.69 7.45 2a4hA4 ILE 107 H -0.15 -0.28 -0.05 -0.55 8.25 7.22 2a4hA4 ILE 107 HA -0.12 -0.05 0.39 -0.75 4.18 3.65 2a4hA4 ILE 107 HB -0.17 0.29 0.31 -0.04 1.89 2.28 2a4hA4 ILE 107 HG12 -0.11 0.04 -0.62 -0.04 1.49 0.76 2a4hA4 ILE 107 HG13 -0.07 0.10 -0.21 -0.04 1.21 0.99 2a4hA4 ILE 107 HG23 -0.20 -0.02 -0.01 -0.04 0.93 0.66 2a4hA4 ILE 107 HD13 0.03 -0.05 -0.05 -0.04 0.88 0.76 2a4hA4 LYS 108 H -0.12 -0.06 -0.09 -0.55 8.42 7.59 2a4hA4 LYS 108 HA -0.26 0.26 0.74 -0.75 4.32 4.30 2a4hA4 LYS 108 HB2 -0.07 -0.03 -0.09 -0.04 1.87 1.63 2a4hA4 LYS 108 HB3 -0.04 -0.14 -0.07 -0.04 1.79 1.50 2a4hA4 LYS 108 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 2a4hA4 LYS 108 HG3 -0.07 0.11 -0.02 -0.04 1.46 1.44 2a4hA4 LYS 108 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 2a4hA4 LYS 108 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 2a4hA4 LYS 108 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.93 2a4hA4 LYS 108 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.79 2a4hA4 TYR 109 H -0.12 0.20 0.07 -0.55 8.29 7.90 2a4hA4 TYR 109 HA 0.01 0.24 1.03 -0.75 4.56 5.09 2a4hA4 TYR 109 HB2 -0.00 -0.03 0.21 -0.04 3.06 3.20 2a4hA4 TYR 109 HB3 0.00 0.05 0.15 -0.04 2.98 3.14 2a4hA4 TYR 109 HD2 0.00 0.00 -0.02 -0.04 7.15 7.10 2a4hA4 TYR 109 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.70 2a4hA4 VAL 110 H 0.08 0.00 -0.27 -0.55 8.24 7.50 2a4hA4 VAL 110 HA 0.04 0.02 0.22 -0.75 4.13 3.66 2a4hA4 VAL 110 HB 0.04 -0.04 -0.13 -0.04 2.12 1.95 2a4hA4 VAL 110 HG13 0.04 -0.09 -0.53 -0.04 0.97 0.35 2a4hA4 VAL 110 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2a4hA4 ARG 111 H 0.02 -0.02 0.16 -0.55 8.46 8.07 2a4hA4 ARG 111 HA 0.02 0.33 0.87 -0.75 4.34 4.80 2a4hA4 ARG 111 HB2 0.01 -0.06 0.05 -0.04 1.90 1.86 2a4hA4 ARG 111 HB3 0.01 0.05 0.11 -0.04 1.80 1.92 2a4hA4 ARG 111 HG2 0.02 -0.11 -0.01 -0.04 1.67 1.53 2a4hA4 ARG 111 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 2a4hA4 ARG 111 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 2a4hA4 ARG 111 HD3 0.03 0.26 -0.35 -0.04 3.22 3.12 2a4hA4 GLY 112 H 0.02 -0.21 0.08 -0.55 8.43 7.78 2a4hA4 GLY 112 HA2 0.01 0.27 0.85 -0.51 4.01 4.62 2a4hA4 GLY 112 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 2a4hA4 LEU 113 H 0.02 -0.13 0.09 -0.55 8.37 7.80 2a4hA4 LEU 113 HA 0.01 0.07 0.37 -0.75 4.35 4.05 2a4hA4 LEU 113 HB2 0.02 -0.10 0.01 -0.04 1.64 1.53 2a4hA4 LEU 113 HB3 0.01 0.14 -0.01 -0.04 1.64 1.75 2a4hA4 LEU 113 HG 0.01 0.03 0.01 -0.04 1.64 1.65 2a4hA4 LEU 113 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 2a4hA4 LEU 113 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2a4hA4 ASP 114 H 0.01 0.08 0.13 -0.55 8.40 8.07 2a4hA4 ASP 114 HA 0.03 0.04 0.50 -0.75 4.63 4.44 2a4hA4 ASP 114 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2a4hA4 ASP 114 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 2a4hA4 PRO 115 HA 0.06 0.26 0.54 -0.51 4.44 4.79 2a4hA4 PRO 115 HB2 0.05 -0.06 -0.03 -0.04 2.28 2.20 2a4hA4 PRO 115 HB3 0.10 0.06 0.02 -0.04 2.02 2.16 2a4hA4 PRO 115 HG2 0.25 0.09 0.08 -0.04 2.03 2.41 2a4hA4 PRO 115 HG3 0.10 -0.07 0.10 -0.04 2.03 2.12 2a4hA4 PRO 115 HD2 0.10 0.09 0.19 -0.04 3.68 4.01 2a4hA4 PRO 115 HD3 0.06 0.06 0.23 -0.04 3.65 3.97 2a4hA4 VAL 116 H 0.04 0.70 0.38 -0.55 8.24 8.81 2a4hA4 VAL 116 HA -0.09 0.11 0.81 -0.75 4.13 4.21 2a4hA4 VAL 116 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 2a4hA4 VAL 116 HG13 -0.04 0.05 -0.41 -0.04 0.97 0.53 2a4hA4 VAL 116 HG23 -0.04 0.00 -0.48 -0.04 0.95 0.39 2a4hA4 VAL 117 H -0.03 0.45 0.12 -0.55 8.24 8.23 2a4hA4 VAL 117 HA 0.34 0.19 0.98 -0.75 4.13 4.89 2a4hA4 VAL 117 HB 0.09 0.03 -0.04 -0.04 2.12 2.15 2a4hA4 VAL 117 HG13 0.19 -0.00 -0.13 -0.04 0.97 0.99 2a4hA4 VAL 117 HG23 -0.04 -0.01 0.13 -0.04 0.95 0.99 2a4hA4 LYS 118 H 0.19 0.66 0.30 -0.55 8.42 9.01 2a4hA4 LYS 118 HA 0.08 0.45 1.12 -0.75 4.32 5.23 2a4hA4 LYS 118 HB2 0.06 -0.05 0.20 -0.04 1.87 2.04 2a4hA4 LYS 118 HB3 0.06 0.07 0.01 -0.04 1.79 1.88 2a4hA4 LYS 118 HG2 0.04 0.00 -0.06 -0.04 1.46 1.41 2a4hA4 LYS 118 HG3 0.05 -0.06 -0.13 -0.04 1.46 1.27 2a4hA4 LYS 118 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2a4hA4 LYS 118 HD3 0.03 0.09 -0.05 -0.04 1.68 1.71 2a4hA4 LYS 118 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.86 2a4hA4 LYS 118 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.87 2a4hA4 LEU 119 H 0.06 0.36 0.27 -0.55 8.37 8.52 2a4hA4 LEU 119 HA 0.08 0.11 1.03 -0.75 4.35 4.82 2a4hA4 LEU 119 HB2 -0.08 -0.11 0.17 -0.04 1.64 1.58 2a4hA4 LEU 119 HB3 -0.10 0.13 0.15 -0.04 1.64 1.78 2a4hA4 LEU 119 HG -0.13 0.04 -0.03 -0.04 1.64 1.48 2a4hA4 LEU 119 HD13 -0.03 -0.04 -0.20 -0.04 0.93 0.62 2a4hA4 LEU 119 HD23 -1.11 0.03 -0.02 -0.04 0.89 -0.25 2a4hA4 LEU 120 H 0.10 1.07 0.19 -0.55 8.37 9.19 2a4hA4 LEU 120 HA 0.09 -0.08 0.98 -0.75 4.35 4.59 2a4hA4 LEU 120 HB2 0.05 0.13 -0.24 -0.04 1.64 1.53 2a4hA4 LEU 120 HB3 0.05 -0.35 0.04 -0.04 1.64 1.33 2a4hA4 LEU 120 HG 0.05 0.14 -0.53 -0.04 1.64 1.26 2a4hA4 LEU 120 HD13 0.04 0.04 -0.28 -0.04 0.93 0.68 2a4hA4 LEU 120 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 2a4hA4 ASP 121 H 0.05 -0.18 0.18 -0.55 8.40 7.90 2a4hA4 ASP 121 HA 0.05 0.26 0.98 -0.75 4.63 5.17 2a4hA4 ASP 121 HB2 0.04 0.05 0.05 -0.04 2.71 2.81 2a4hA4 ASP 121 HB3 0.03 -0.21 0.18 -0.04 2.70 2.65 2a4hA4 ALA 122 H 0.03 -0.31 0.13 -0.55 8.40 7.71 2a4hA4 ALA 122 HA 0.02 0.18 0.34 -0.75 4.34 4.13 2a4hA4 ALA 122 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 2a4hA4 SER 123 H 0.02 0.12 0.14 -0.55 8.46 8.19 2a4hA4 SER 123 HA 0.01 0.21 0.47 -0.75 4.49 4.42 2a4hA4 SER 123 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 2a4hA4 SER 123 HB3 0.01 0.10 0.07 -0.04 3.93 4.07 2a4hA4 GLY 124 H 0.02 -0.36 -0.17 -0.55 8.43 7.37 2a4hA4 GLY 124 HA2 0.02 0.01 0.16 -0.51 4.01 3.70 2a4hA4 GLY 124 HA3 0.02 0.35 0.88 -0.51 4.01 4.74 2a4hA4 LYS 125 H 0.03 -0.26 0.11 -0.55 8.42 7.74 2a4hA4 LYS 125 HA 0.03 0.18 0.34 -0.75 4.32 4.10 2a4hA4 LYS 125 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 2a4hA4 LYS 125 HB3 0.03 -0.27 0.17 -0.04 1.79 1.68 2a4hA4 LYS 125 HG2 0.03 0.02 -0.07 -0.04 1.46 1.40 2a4hA4 LYS 125 HG3 0.05 -0.05 -0.43 -0.04 1.46 0.99 2a4hA4 LYS 125 HD2 0.04 0.10 -0.22 -0.04 1.69 1.56 2a4hA4 LYS 125 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 2a4hA4 LYS 125 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2a4hA4 LYS 125 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 2a4hA4 VAL 126 H 0.05 -0.30 -0.10 -0.55 8.24 7.33 2a4hA4 VAL 126 HA 0.06 0.20 0.41 -0.75 4.13 4.05 2a4hA4 VAL 126 HB 0.04 0.29 0.22 -0.04 2.12 2.62 2a4hA4 VAL 126 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.83 2a4hA4 VAL 126 HG23 0.03 -0.03 -0.32 -0.04 0.95 0.60 2a4hA4 GLN 127 H 0.10 0.04 0.10 -0.55 8.47 8.17 2a4hA4 GLN 127 HA 0.08 0.06 0.32 -0.75 4.36 4.07 2a4hA4 GLN 127 HB2 0.25 -0.01 0.01 -0.04 2.15 2.36 2a4hA4 GLN 127 HB3 0.20 0.05 0.01 -0.04 2.02 2.23 2a4hA4 GLN 127 HG2 0.13 -0.19 -0.08 -0.04 2.40 2.21 2a4hA4 GLN 127 HG3 0.14 0.07 -0.04 -0.04 2.39 2.52 2a4hA4 GLN 127 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2a4hA4 GLN 127 HE22 0.08 0.05 0.03 -0.04 7.69 7.81 2a4hA4 GLU 128 H 0.07 0.23 -0.02 -0.55 8.60 8.34 2a4hA4 GLU 128 HA 0.06 0.22 0.84 -0.75 4.29 4.66 2a4hA4 GLU 128 HB2 0.03 -0.07 0.03 -0.04 2.09 2.03 2a4hA4 GLU 128 HB3 0.07 0.00 0.07 -0.04 1.99 2.09 2a4hA4 GLU 128 HG2 0.10 0.22 -0.40 -0.04 2.34 2.22 2a4hA4 GLU 128 HG3 0.07 -0.10 -0.23 -0.04 2.34 2.04 2a4hA4 THR 129 H 0.05 0.23 0.06 -0.55 8.28 8.06 2a4hA4 THR 129 HA 0.04 0.18 0.59 -0.75 4.39 4.44 2a4hA4 THR 129 HB 0.02 0.02 0.10 -0.04 4.32 4.42 2a4hA4 THR 129 HG23 0.00 -0.03 -0.17 -0.04 1.22 0.98 2a4hA4 LEU 130 H -0.01 0.39 0.11 -0.55 8.37 8.32 2a4hA4 LEU 130 HA -0.08 0.18 1.05 -0.75 4.35 4.75 2a4hA4 LEU 130 HB2 -0.13 -0.02 0.10 -0.04 1.64 1.54 2a4hA4 LEU 130 HB3 0.11 0.05 0.07 -0.04 1.64 1.83 2a4hA4 LEU 130 HG 0.11 -0.02 -0.07 -0.04 1.64 1.62 2a4hA4 LEU 130 HD13 0.27 0.01 -0.02 -0.04 0.93 1.15 2a4hA4 LEU 130 HD23 0.12 0.04 -0.25 -0.04 0.89 0.76 2a4hA4 SER 131 H -0.26 0.18 0.15 -0.55 8.46 7.98 2a4hA4 SER 131 HA -0.25 0.11 0.48 -0.75 4.49 4.08 2a4hA4 SER 131 HB2 -0.16 0.06 0.11 -0.04 3.95 3.92 2a4hA4 SER 131 HB3 -0.31 0.01 0.13 -0.04 3.93 3.72 2a4hA4 ILE 132 H -0.27 0.79 0.33 -0.55 8.25 8.55 2a4hA4 ILE 132 HA -0.76 0.17 0.80 -0.75 4.18 3.63 2a4hA4 ILE 132 HB -0.08 -0.07 0.12 -0.04 1.89 1.82 2a4hA4 ILE 132 HG12 -0.07 0.13 -0.55 -0.04 1.49 0.96 2a4hA4 ILE 132 HG13 -0.01 -0.03 -0.22 -0.04 1.21 0.91 2a4hA4 ILE 132 HG23 -0.27 0.05 -0.22 -0.04 0.93 0.45 2a4hA4 ILE 132 HD13 0.15 -0.02 -0.21 -0.04 0.88 0.76 2a4hA4 THR 133 H -0.29 0.14 -0.08 -0.55 8.28 7.50 2a4hA4 THR 133 HA -0.06 0.03 0.41 -0.75 4.39 4.01 2a4hA4 THR 133 HB -0.03 0.04 0.06 -0.04 4.32 4.35 2a4hA4 THR 133 HG23 0.07 0.01 0.08 -0.04 1.22 1.33 2a4hA4 LYS 134 H -0.30 -0.04 -0.76 -0.55 8.42 6.77 2a4hA4 LYS 134 HA -0.30 0.16 0.53 -0.75 4.32 3.96 2a4hA4 LYS 134 HB2 -0.05 0.03 0.02 -0.04 1.87 1.83 2a4hA4 LYS 134 HB3 -0.24 0.13 0.02 -0.04 1.79 1.66 2a4hA4 LYS 134 HG2 -0.24 0.01 -0.44 -0.04 1.46 0.75 2a4hA4 LYS 134 HG3 -0.08 -0.07 -0.05 -0.04 1.46 1.21 2a4hA4 LYS 134 HD2 -0.04 0.07 -0.06 -0.04 1.69 1.62 2a4hA4 LYS 134 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.59 2a4hA4 LYS 134 HE2 0.09 -0.03 0.02 -0.04 2.99 3.02 2a4hA4 LYS 134 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 2a4hA4 TRP 135 H 0.16 0.17 0.02 -0.55 7.97 7.77 2a4hA4 TRP 135 HA -0.09 0.08 0.40 -0.75 4.62 4.26 2a4hA4 TRP 135 HB2 -0.11 0.01 -0.31 -0.04 3.23 2.77 2a4hA4 TRP 135 HB3 -0.12 0.02 0.09 -0.04 3.23 3.18 2a4hA4 TRP 135 HD1 -0.08 -0.05 0.07 -0.04 7.22 7.12 2a4hA4 TRP 135 HE1 -0.07 -0.01 0.02 -0.04 10.20 10.11 2a4hA4 TRP 135 HE3 -0.22 -0.09 -0.03 -0.04 7.59 7.21 2a4hA4 TRP 135 HZ2 -0.08 -0.02 0.02 -0.04 7.44 7.31 2a4hA4 TRP 135 HZ3 -0.41 -0.01 -0.04 -0.04 7.13 6.62 2a4hA4 TRP 135 HH2 -0.16 -0.02 -0.01 -0.04 7.19 6.96 2a4hA4 ASN 136 H 0.16 0.53 0.54 -0.55 8.53 9.21 2a4hA4 ASN 136 HA 0.02 0.06 0.38 -0.75 4.76 4.47 2a4hA4 ASN 136 HB2 -0.04 0.20 -0.24 -0.04 2.88 2.76 2a4hA4 ASN 136 HB3 -0.01 -0.08 -0.08 -0.04 2.79 2.58 2a4hA4 ASN 136 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.03 2a4hA4 ASN 136 HD22 0.00 0.01 0.33 -0.04 7.74 8.04 2a4hA4 THR 137 H 0.10 0.03 0.26 -0.55 8.28 8.12 2a4hA4 THR 137 HA 0.09 0.01 0.34 -0.75 4.39 4.07 2a4hA4 THR 137 HB 0.08 0.08 -0.05 -0.04 4.32 4.39 2a4hA4 THR 137 HG23 0.06 0.02 -0.23 -0.04 1.22 1.03 2a4hA4 ASP 138 H 0.08 0.16 0.10 -0.55 8.40 8.20 2a4hA4 ASP 138 HA -0.04 0.06 0.40 -0.75 4.63 4.30 2a4hA4 ASP 138 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 2a4hA4 ASP 138 HB3 0.01 0.19 0.01 -0.04 2.70 2.87 2a4hA4 THR 139 H -0.02 0.54 0.43 -0.55 8.28 8.68 2a4hA4 THR 139 HA -0.02 0.06 0.35 -0.75 4.39 4.03 2a4hA4 THR 139 HB -0.04 0.02 -0.02 -0.04 4.32 4.24 2a4hA4 THR 139 HG23 -0.03 0.06 0.08 -0.04 1.22 1.29 2a4hA4 VAL 140 H -0.04 0.24 -0.62 -0.55 8.24 7.27 2a4hA4 VAL 140 HA -0.06 0.09 0.25 -0.75 4.13 3.66 2a4hA4 VAL 140 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 2a4hA4 VAL 140 HG13 -0.12 -0.01 -0.24 -0.04 0.97 0.56 2a4hA4 VAL 140 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 2a4hA4 GLU 141 H -0.30 0.23 -0.45 -0.55 8.60 7.53 2a4hA4 GLU 141 HA -0.13 -0.01 0.31 -0.75 4.29 3.71 2a4hA4 GLU 141 HB2 -0.96 -0.11 0.09 -0.04 2.09 1.07 2a4hA4 GLU 141 HB3 -0.17 0.22 0.08 -0.04 1.99 2.07 2a4hA4 GLU 141 HG2 0.20 0.02 -0.24 -0.04 2.34 2.28 2a4hA4 GLU 141 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.32 2a4hA4 GLU 142 H -0.01 0.40 -0.35 -0.55 8.60 8.09 2a4hA4 GLU 142 HA 0.03 0.02 0.43 -0.75 4.29 4.02 2a4hA4 GLU 142 HB2 0.02 -0.06 0.05 -0.04 2.09 2.06 2a4hA4 GLU 142 HB3 0.03 0.18 0.09 -0.04 1.99 2.26 2a4hA4 GLU 142 HG2 0.02 0.01 -0.18 -0.04 2.34 2.14 2a4hA4 GLU 142 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2a4hA4 PHE 143 H 0.11 0.34 -0.24 -0.55 8.34 7.99 2a4hA4 PHE 143 HA 0.04 0.02 0.29 -0.75 4.62 4.22 2a4hA4 PHE 143 HB2 -0.16 -0.13 0.13 -0.04 3.15 2.94 2a4hA4 PHE 143 HB3 -0.47 0.06 0.07 -0.04 3.06 2.68 2a4hA4 PHE 143 HD2 -0.34 -0.01 -0.06 -0.04 7.28 6.83 2a4hA4 PHE 143 HE2 -0.28 0.00 -0.05 -0.04 7.38 7.01 2a4hA4 PHE 143 HZ -0.32 0.00 -0.04 -0.04 7.32 6.92 2a4hA4 PHE 144 H 0.03 0.34 -0.40 -0.55 8.34 7.76 2a4hA4 PHE 144 HA -0.14 0.07 0.40 -0.75 4.62 4.19 2a4hA4 PHE 144 HB2 0.12 0.14 0.08 -0.04 3.15 3.45 2a4hA4 PHE 144 HB3 0.05 0.01 -0.14 -0.04 3.06 2.94 2a4hA4 PHE 144 HD2 0.04 0.05 -0.13 -0.04 7.28 7.20 2a4hA4 PHE 144 HE2 0.08 -0.03 -0.21 -0.04 7.38 7.18 2a4hA4 PHE 144 HZ 0.09 -0.08 -0.17 -0.04 7.32 7.13 2a4hA4 GLU 145 H -0.11 0.35 -0.00 -0.55 8.60 8.30 2a4hA4 GLU 145 HA -0.74 0.00 0.22 -0.75 4.29 3.02 2a4hA4 GLU 145 HB2 -0.69 0.00 0.02 -0.04 2.09 1.38 2a4hA4 GLU 145 HB3 -1.19 0.00 0.07 -0.04 1.99 0.83 2a4hA4 GLU 145 HG2 -0.05 -0.08 -0.03 -0.04 2.34 2.14 2a4hA4 GLU 145 HG3 -0.12 0.20 0.09 -0.04 2.34 2.47 2a4hA4 THR 146 H -0.09 0.42 -0.72 -0.55 8.28 7.33 2a4hA4 THR 146 HA -0.13 0.08 0.66 -0.75 4.39 4.25 2a4hA4 THR 146 HB -0.17 -0.06 -0.00 -0.04 4.32 4.04 2a4hA4 THR 146 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 2a4hA4 HIS 147 H -0.05 0.29 -0.05 -0.55 8.41 8.05 2a4hA4 HIS 147 HA -0.08 0.20 0.68 -0.75 4.63 4.67 2a4hA4 HIS 147 HB2 -0.49 0.11 0.20 -0.04 3.26 3.04 2a4hA4 HIS 147 HB3 -0.39 -0.13 0.13 -0.04 3.20 2.76 2a4hA4 HIS 147 HD2 -0.12 0.04 0.00 -0.04 6.97 6.85 2a4hA4 HIS 147 HE1 0.12 -0.09 -0.03 -0.04 7.75 7.70 2a4hA4 LEU 148 H -0.05 0.47 -0.24 -0.55 8.37 8.01 2a4hA4 LEU 148 HA 0.07 0.08 0.89 -0.75 4.35 4.64 2a4hA4 LEU 148 HB2 -0.05 0.04 -0.23 -0.04 1.64 1.37 2a4hA4 LEU 148 HB3 0.03 -0.11 0.00 -0.04 1.64 1.51 2a4hA4 LEU 148 HG 0.17 0.04 -0.17 -0.04 1.64 1.64 2a4hA4 LEU 148 HD13 0.02 -0.03 -0.41 -0.04 0.93 0.46 2a4hA4 LEU 148 HD23 0.11 0.03 -0.39 -0.04 0.89 0.59 2a4hA4 ALA 149 H 0.02 0.16 0.15 -0.55 8.40 8.18 2a4hA4 ALA 149 HA -0.02 0.24 0.90 -0.75 4.34 4.71 2a4hA4 ALA 149 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 2a4hA4 LYS 150 H -0.00 0.22 0.07 -0.55 8.42 8.15 2a4hA4 LYS 150 HA 0.04 0.12 0.94 -0.75 4.32 4.66 2a4hA4 LYS 150 HB2 0.04 0.16 0.23 -0.04 1.87 2.26 2a4hA4 LYS 150 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 2a4hA4 LYS 150 HG2 0.00 -0.03 0.15 -0.04 1.46 1.54 2a4hA4 LYS 150 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 2a4hA4 LYS 150 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 2a4hA4 LYS 150 HD3 -0.03 -0.14 -0.03 -0.04 1.68 1.44 2a4hA4 LYS 150 HE2 -0.06 0.14 0.04 -0.04 2.99 3.06 2a4hA4 LYS 150 HE3 -0.03 -0.03 0.06 -0.04 2.99 2.95 2a4hA4 ASP 151 H 0.02 0.23 -0.16 -0.55 8.40 7.94 2a4hA4 ASP 151 HA 0.01 0.05 0.39 -0.75 4.63 4.33 2a4hA4 ASP 151 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2a4hA4 ASP 151 HB3 0.01 -0.02 0.06 -0.04 2.70 2.72 2a4hA4 GLY 152 H 0.02 -0.06 -0.32 -0.55 8.43 7.53 2a4hA4 GLY 152 HA2 0.01 0.18 0.68 -0.51 4.01 4.37 2a4hA4 GLY 152 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 2a4hA4 ALA 153 H 0.02 0.19 0.00 -0.55 8.40 8.06 2a4hA4 ALA 153 HA 0.03 0.01 0.47 -0.75 4.34 4.10 2a4hA4 ALA 153 HB3 0.02 0.06 0.04 -0.04 1.41 1.48 2a4hA4 GLY 154 H 0.03 0.12 0.07 -0.55 8.43 8.10 2a4hA4 GLY 154 HA2 0.02 -0.02 0.43 -0.51 4.01 3.93 2a4hA4 GLY 154 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 2a4hA4 LYS 155 H 0.00 0.14 0.13 -0.55 8.42 8.14 2a4hA4 LYS 155 HA -0.01 0.08 0.43 -0.75 4.32 4.07 2a4hA4 LYS 155 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 2a4hA4 LYS 155 HB3 0.00 0.23 -0.00 -0.04 1.79 1.97 2a4hA4 LYS 155 HG2 0.01 -0.15 -0.22 -0.04 1.46 1.07 2a4hA4 LYS 155 HG3 -0.00 0.05 -0.09 -0.04 1.46 1.38 2a4hA4 LYS 155 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.49 2a4hA4 LYS 155 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 2a4hA4 LYS 155 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2a4hA4 LYS 155 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.90 2a4hA4 ASN 156 H -0.01 0.08 0.18 -0.55 8.53 8.23 2a4hA4 ASN 156 HA -0.08 0.19 0.97 -0.75 4.76 5.08 2a4hA4 ASN 156 HB2 -0.04 0.01 0.01 -0.04 2.88 2.82 2a4hA4 ASN 156 HB3 -0.01 0.01 0.06 -0.04 2.79 2.81 2a4hA4 ASN 156 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.03 2a4hA4 ASN 156 HD22 -0.19 0.02 0.01 -0.04 7.74 7.53 2a4hA4 SER 157 H -0.21 0.17 0.18 -0.55 8.46 8.05 2a4hA4 SER 157 HA -0.01 0.21 0.85 -0.75 4.49 4.78 2a4hA4 SER 157 HB2 -0.04 0.02 -0.13 -0.04 3.95 3.76 2a4hA4 SER 157 HB3 -0.08 -0.00 -0.00 -0.04 3.93 3.80 2a4hA4 TYR 158 H 0.05 0.29 0.18 -0.55 8.29 8.26 2a4hA4 TYR 158 HA 0.00 0.09 0.57 -0.75 4.56 4.46 2a4hA4 TYR 158 HB2 0.00 -0.01 -0.17 -0.04 3.06 2.84 2a4hA4 TYR 158 HB3 0.00 -0.02 0.00 -0.04 2.98 2.92 2a4hA4 TYR 158 HD2 0.00 -0.11 -0.11 -0.04 7.15 6.89 2a4hA4 TYR 158 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 2a4hA4 SER 159 H 0.19 0.13 0.13 -0.55 8.46 8.36 2a4hA4 SER 159 HA 0.05 0.06 0.44 -0.75 4.49 4.29 2a4hA4 SER 159 HB2 0.07 -0.05 0.25 -0.04 3.95 4.18 2a4hA4 SER 159 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 2a4hA4 VAL 160 H 0.05 0.16 0.15 -0.55 8.24 8.06 2a4hA4 VAL 160 HA 0.03 0.20 0.62 -0.75 4.13 4.23 2a4hA4 VAL 160 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 2a4hA4 VAL 160 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.73 2a4hA4 VAL 160 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 2a4hA4 VAL 161 H 0.01 0.24 0.17 -0.55 8.24 8.12 2a4hA4 VAL 161 HA -0.01 0.13 0.76 -0.75 4.13 4.25 2a4hA4 VAL 161 HB -0.00 -0.03 -0.03 -0.04 2.12 2.02 2a4hA4 VAL 161 HG13 -0.02 0.06 0.04 -0.04 0.97 1.01 2a4hA4 VAL 161 HG23 -0.02 0.00 -0.29 -0.04 0.95 0.59 2a4hA4 GLU 162 H -0.01 0.18 0.16 -0.55 8.60 8.38 2a4hA4 GLU 162 HA 0.00 0.14 0.90 -0.75 4.29 4.58 2a4hA4 GLU 162 HB2 -0.00 0.05 0.04 -0.04 2.09 2.14 2a4hA4 GLU 162 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 2a4hA4 GLU 162 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 2a4hA4 GLU 162 HG3 0.00 0.02 -0.10 -0.04 2.34 2.23 2a4hA4 ASP 163 H 0.00 0.11 0.15 -0.55 8.40 8.11 2a4hA4 ASP 163 HA 0.00 0.07 0.70 -0.75 4.63 4.66 2a4hA4 ASP 163 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2a4hA4 ASP 163 HB3 0.00 -0.01 0.16 -0.04 2.70 2.81 2a4hA4 ALA 164 H 0.00 0.11 0.18 -0.55 8.40 8.14 2a4hA4 ALA 164 HA 0.00 0.03 0.33 -0.75 4.34 3.95 2a4hA4 ALA 164 HB3 0.00 0.03 -0.00 -0.04 1.41 1.39 2a4hA4 ASP 165 H 0.00 0.20 0.10 -0.55 8.40 8.16 2a4hA4 ASP 165 HA 0.00 0.01 0.45 -0.75 4.63 4.34 2a4hA4 ASP 165 HB2 -0.00 0.23 -0.13 -0.04 2.71 2.76 2a4hA4 ASP 165 HB3 -0.00 -0.04 -0.04 -0.04 2.70 2.58 2a4hA4 GLY 166 H 0.00 0.10 0.07 -0.55 8.43 8.06 2a4hA4 GLY 166 HA2 0.00 -0.07 0.45 -0.51 4.01 3.88 2a4hA4 GLY 166 HA3 0.00 0.18 0.60 -0.51 4.01 4.28 2a4hA4 ASP 167 H 0.01 0.08 0.16 -0.55 8.40 8.10 2a4hA4 ASP 167 HA 0.01 0.25 0.80 -0.75 4.63 4.93 2a4hA4 ASP 167 HB2 0.00 0.02 -0.12 -0.04 2.71 2.57 2a4hA4 ASP 167 HB3 0.01 -0.03 0.05 -0.04 2.70 2.68 2a4hA4 ASP 168 H 0.01 0.11 0.14 -0.55 8.40 8.10 2a4hA4 ASP 168 HA 0.01 0.28 0.79 -0.75 4.63 4.96 2a4hA4 ASP 168 HB2 0.01 -0.05 -0.00 -0.04 2.71 2.63 2a4hA4 ASP 168 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 2a4hA4 ASP 169 H 0.01 0.23 0.02 -0.55 8.40 8.12 2a4hA4 ASP 169 HA 0.01 0.01 0.38 -0.75 4.63 4.29 2a4hA4 ASP 169 HB2 0.02 -0.04 0.01 -0.04 2.71 2.66 2a4hA4 ASP 169 HB3 0.01 0.29 0.13 -0.04 2.70 3.09 2a4hA4 GLU 170 H 0.02 0.19 0.01 -0.55 8.60 8.27 2a4hA4 GLU 170 HA 0.03 0.12 0.59 -0.75 4.29 4.28 2a4hA4 GLU 170 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 2a4hA4 GLU 170 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 2a4hA4 GLU 170 HG2 0.01 0.13 -0.03 -0.04 2.34 2.42 2a4hA4 GLU 170 HG3 0.01 -0.12 -0.03 -0.04 2.34 2.16 2a4hA4 ASP 171 H 0.05 0.32 -0.20 -0.55 8.40 8.02 2a4hA4 ASP 171 HA 0.05 0.21 0.68 -0.75 4.63 4.81 2a4hA4 ASP 171 HB2 0.06 0.03 0.01 -0.04 2.71 2.77 2a4hA4 ASP 171 HB3 0.04 0.01 -0.06 -0.04 2.70 2.64 2a4hA4 TYR 172 H 0.14 -0.06 -0.06 -0.55 8.29 7.75 2a4hA4 TYR 172 HA 0.00 0.29 0.92 -0.75 4.56 5.02 2a4hA4 TYR 172 HB2 0.00 0.03 -0.02 -0.04 3.06 3.03 2a4hA4 TYR 172 HB3 0.00 -0.23 0.15 -0.04 2.98 2.86 2a4hA4 TYR 172 HD2 0.00 -0.01 0.02 -0.04 7.15 7.12 2a4hA4 TYR 172 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 2a4hA4 LEU 173 H 0.14 -0.04 0.01 -0.55 8.37 7.94 2a4hA4 LEU 173 HA -0.05 0.24 0.60 -0.75 4.35 4.39 2a4hA4 LEU 173 HB2 0.01 -0.20 0.09 -0.04 1.64 1.51 2a4hA4 LEU 173 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 2a4hA4 LEU 173 HG -0.54 0.00 -0.57 -0.04 1.64 0.49 2a4hA4 LEU 173 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.69 2a4hA4 LEU 173 HD23 -0.16 0.04 0.13 -0.04 0.89 0.85 2a4hA4 ARG 174 H 0.07 -0.02 0.19 -0.55 8.46 8.15 2a4hA4 ARG 174 HA 0.02 0.30 0.95 -0.75 4.34 4.86 2a4hA4 ARG 174 HB2 0.04 -0.10 0.13 -0.04 1.90 1.92 2a4hA4 ARG 174 HB3 0.02 0.05 -0.04 -0.04 1.80 1.79 2a4hA4 ARG 174 HG2 0.01 0.10 -0.05 -0.04 1.67 1.69 2a4hA4 ARG 174 HG3 0.01 -0.05 -0.21 -0.04 1.67 1.38 2a4hA4 ARG 174 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2a4hA4 ARG 174 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2a4hA4 THR 175 H 0.07 -0.03 0.18 -0.55 8.28 7.95 2a4hA4 THR 175 HA 0.04 0.04 0.39 -0.75 4.39 4.10 2a4hA4 THR 175 HB 0.04 0.29 0.13 -0.04 4.32 4.74 2a4hA4 THR 175 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2a4hA4 ASN 176 H 0.03 -0.07 0.03 -0.55 8.53 7.97 2a4hA4 ASN 176 HA 0.01 0.33 0.91 -0.75 4.76 5.25 2a4hA4 ASN 176 HB2 0.02 -0.13 0.10 -0.04 2.88 2.82 2a4hA4 ASN 176 HB3 0.01 0.08 -0.00 -0.04 2.79 2.84 2a4hA4 ASN 176 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 2a4hA4 ASN 176 HD22 0.01 0.03 -0.06 -0.04 7.74 7.69 2a4hA4 ARG 177 H 0.01 0.01 0.08 -0.55 8.46 8.01 2a4hA4 ARG 177 HA 0.01 0.24 0.66 -0.75 4.34 4.49 2a4hA4 ARG 177 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 2a4hA4 ARG 177 HB3 0.00 0.03 0.19 -0.04 1.80 1.98 2a4hA4 ARG 177 HG2 0.01 0.17 -0.04 -0.04 1.67 1.77 2a4hA4 ARG 177 HG3 0.01 -0.11 -0.45 -0.04 1.67 1.08 2a4hA4 ARG 177 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2a4hA4 ARG 177 HD3 0.01 0.03 -0.04 -0.04 3.22 3.17 2a4hA4 ILE 178 H 0.01 0.07 -0.08 -0.55 8.25 7.70 2a4hA4 ILE 178 HA -0.00 0.27 0.46 -0.75 4.18 4.16 2a4hA4 ILE 178 HB 0.01 0.15 -0.13 -0.04 1.89 1.88 2a4hA4 ILE 178 HG12 0.02 0.02 0.03 -0.04 1.49 1.51 2a4hA4 ILE 178 HG13 0.00 -0.02 0.05 -0.04 1.21 1.20 2a4hA4 ILE 178 HG23 0.03 -0.07 0.02 -0.04 0.93 0.87 2a4hA4 ILE 178 HD13 -0.00 0.03 0.06 -0.04 0.88 0.92