============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 12 0.900 -6.303 4.109 3.237 -99.200 -91.000 PHE 22 1.000 4.934 -2.385 1.559 -99.200 -91.000 TYR 23 0.840 9.174 -8.628 0.106 -99.200 -91.000 PHE 33 1.000 1.963 -6.386 -6.748 -99.200 -91.000 PHE 79 1.000 -2.734 -5.224 14.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6xA44 MET 70 H 0.07 0.15 -0.07 -0.55 8.47 8.07 1a6xA44 MET 70 HA 0.06 -0.13 0.21 -0.75 4.52 3.91 1a6xA44 MET 70 HB3 0.03 0.02 0.11 -0.04 2.03 2.14 1a6xA44 MET 70 HG3 0.02 0.00 0.00 -0.04 2.56 2.55 1a6xA44 MET 70 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1a6xA44 MET 70 HB2 0.03 -0.00 0.07 -0.04 2.15 2.20 1a6xA44 MET 70 HG2 0.04 -0.02 0.02 -0.04 2.63 2.62 1a6xA44 GLU 71 H 0.06 -0.01 0.13 -0.55 8.60 8.23 1a6xA44 GLU 71 HA 0.03 0.24 0.99 -0.75 4.29 4.79 1a6xA44 GLU 71 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.93 1a6xA44 GLU 71 HG3 0.03 -0.25 0.12 -0.04 2.34 2.20 1a6xA44 GLU 71 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 1a6xA44 GLU 71 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.32 1a6xA44 ALA 72 H 0.02 -0.14 0.10 -0.55 8.40 7.83 1a6xA44 ALA 72 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1a6xA44 ALA 72 HB3 0.00 -0.00 -0.17 -0.04 1.41 1.20 1a6xA44 PRO 73 HA -0.00 0.18 0.49 -0.51 4.44 4.59 1a6xA44 PRO 73 HB3 -0.02 0.10 0.03 -0.04 2.02 2.09 1a6xA44 PRO 73 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 1a6xA44 PRO 73 HD3 -0.02 0.10 0.18 -0.04 3.65 3.87 1a6xA44 PRO 73 HB2 -0.02 -0.02 -0.18 -0.04 2.28 2.02 1a6xA44 PRO 73 HG2 -0.03 0.01 0.04 -0.04 2.03 2.00 1a6xA44 PRO 73 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1a6xA44 ALA 74 H -0.01 0.10 -0.06 -0.55 8.40 7.88 1a6xA44 ALA 74 HA -0.00 -0.00 0.35 -0.75 4.34 3.93 1a6xA44 ALA 74 HB3 0.00 0.07 -0.17 -0.04 1.41 1.27 1a6xA44 ALA 75 H -0.00 0.91 -0.06 -0.55 8.40 8.70 1a6xA44 ALA 75 HA -0.00 0.12 0.87 -0.75 4.34 4.57 1a6xA44 ALA 75 HB3 -0.00 0.01 0.09 -0.04 1.41 1.48 1a6xA44 ALA 76 H -0.01 0.14 -0.33 -0.55 8.40 7.65 1a6xA44 ALA 76 HA -0.02 0.04 0.26 -0.75 4.34 3.88 1a6xA44 ALA 76 HB3 -0.04 -0.03 -0.01 -0.04 1.41 1.29 1a6xA44 GLU 77 H -0.01 -0.06 -0.18 -0.55 8.60 7.81 1a6xA44 GLU 77 HA 0.00 -0.12 0.32 -0.75 4.29 3.74 1a6xA44 GLU 77 HB3 0.01 0.16 0.26 -0.04 1.99 2.37 1a6xA44 GLU 77 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 1a6xA44 GLU 77 HB2 0.00 0.13 -0.43 -0.04 2.09 1.75 1a6xA44 GLU 77 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1a6xA44 ILE 78 H 0.00 -0.03 0.05 -0.55 8.25 7.73 1a6xA44 ILE 78 HA 0.01 0.02 0.26 -0.75 4.18 3.72 1a6xA44 ILE 78 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 1a6xA44 ILE 78 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 1a6xA44 ILE 78 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1a6xA44 ILE 78 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.83 1a6xA44 ILE 78 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.39 1a6xA44 SER 79 H 0.02 0.02 0.13 -0.55 8.46 8.09 1a6xA44 SER 79 HA 0.02 0.19 0.38 -0.75 4.49 4.33 1a6xA44 SER 79 HB3 0.01 0.21 0.46 -0.04 3.93 4.57 1a6xA44 SER 79 HB2 0.01 -0.13 -0.28 -0.04 3.95 3.51 1a6xA44 GLY 80 H 0.04 -0.16 0.00 -0.55 8.43 7.77 1a6xA44 GLY 80 HA2 0.02 0.15 0.57 -0.51 4.01 4.24 1a6xA44 GLY 80 HA3 0.02 0.23 0.88 -0.51 4.01 4.63 1a6xA44 HIS 81 H 0.05 0.40 -0.06 -0.55 8.41 8.26 1a6xA44 HIS 81 HA -0.01 0.31 0.96 -0.75 4.63 5.14 1a6xA44 HIS 81 HB3 -0.00 -0.16 -0.03 -0.04 3.20 2.96 1a6xA44 HIS 81 HD2 0.00 0.06 -0.09 -0.04 6.97 6.89 1a6xA44 HIS 81 HE1 -0.02 -0.01 -0.20 -0.04 7.75 7.48 1a6xA44 HIS 81 HB2 -0.01 0.11 -0.09 -0.04 3.26 3.24 1a6xA44 ILE 82 H 0.06 0.27 0.10 -0.55 8.25 8.13 1a6xA44 ILE 82 HA -0.17 0.07 0.90 -0.75 4.18 4.23 1a6xA44 ILE 82 HB -0.01 0.05 0.09 -0.04 1.89 1.98 1a6xA44 ILE 82 HG13 -0.06 -0.07 -0.08 -0.04 1.21 0.95 1a6xA44 ILE 82 HG23 -0.06 -0.02 -0.24 -0.04 0.93 0.58 1a6xA44 ILE 82 HD13 -0.02 0.03 -0.05 -0.04 0.88 0.80 1a6xA44 ILE 82 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.35 1a6xA44 VAL 83 H -0.18 0.52 0.34 -0.55 8.24 8.36 1a6xA44 VAL 83 HA -0.00 0.16 0.71 -0.75 4.13 4.25 1a6xA44 VAL 83 HB -0.09 -0.25 0.24 -0.04 2.12 1.98 1a6xA44 VAL 83 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 1a6xA44 VAL 83 HG23 -0.25 0.01 -0.10 -0.04 0.95 0.56 1a6xA44 ARG 84 H -0.02 0.21 0.09 -0.55 8.46 8.19 1a6xA44 ARG 84 HA -0.08 0.28 1.02 -0.75 4.34 4.80 1a6xA44 ARG 84 HB3 -0.16 -0.00 -0.21 -0.04 1.80 1.39 1a6xA44 ARG 84 HG3 -0.04 0.03 -0.25 -0.04 1.67 1.37 1a6xA44 ARG 84 HD3 -0.10 -0.04 -0.18 -0.04 3.22 2.86 1a6xA44 ARG 84 HB2 -0.13 -0.06 -0.03 -0.04 1.90 1.64 1a6xA44 ARG 84 HG2 -0.06 0.04 -0.50 -0.04 1.67 1.10 1a6xA44 ARG 84 HD2 -0.05 -0.02 -0.13 -0.04 3.22 2.98 1a6xA44 SER 85 H -0.07 0.59 0.04 -0.55 8.46 8.46 1a6xA44 SER 85 HA -0.00 0.03 0.22 -0.75 4.49 3.99 1a6xA44 SER 85 HB3 0.02 0.04 -0.08 -0.04 3.93 3.86 1a6xA44 SER 85 HB2 -0.00 -0.13 -0.34 -0.04 3.95 3.45 1a6xA44 PRO 86 HA -0.18 0.05 0.48 -0.51 4.44 4.29 1a6xA44 PRO 86 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.07 1a6xA44 PRO 86 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.00 1a6xA44 PRO 86 HD3 -0.01 0.14 -0.02 -0.04 3.65 3.71 1a6xA44 PRO 86 HB2 0.03 -0.00 0.06 -0.04 2.28 2.33 1a6xA44 PRO 86 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 1a6xA44 PRO 86 HD2 0.02 0.07 0.07 -0.04 3.68 3.79 1a6xA44 MET 87 H 0.04 0.10 -0.74 -0.55 8.47 7.32 1a6xA44 MET 87 HA 0.17 0.06 0.54 -0.75 4.52 4.53 1a6xA44 MET 87 HB3 0.07 0.07 -0.30 -0.04 2.03 1.83 1a6xA44 MET 87 HG3 0.04 0.08 -0.32 -0.04 2.56 2.32 1a6xA44 MET 87 HE3 0.02 0.02 -0.19 -0.04 2.10 1.91 1a6xA44 MET 87 HB2 0.06 0.03 -0.08 -0.04 2.15 2.13 1a6xA44 MET 87 HG2 0.04 -0.11 -0.10 -0.04 2.63 2.43 1a6xA44 VAL 88 H 0.13 0.10 0.06 -0.55 8.24 7.98 1a6xA44 VAL 88 HA 0.07 0.05 0.30 -0.75 4.13 3.80 1a6xA44 VAL 88 HB 0.05 -0.00 0.15 -0.04 2.12 2.28 1a6xA44 VAL 88 HG13 0.04 0.07 0.18 -0.04 0.97 1.22 1a6xA44 VAL 88 HG23 0.13 0.01 0.11 -0.04 0.95 1.15 1a6xA44 GLY 89 H 0.03 0.55 0.24 -0.55 8.43 8.70 1a6xA44 GLY 89 HA2 0.02 -0.08 0.39 -0.51 4.01 3.83 1a6xA44 GLY 89 HA3 0.03 0.41 0.80 -0.51 4.01 4.75 1a6xA44 THR 90 H 0.01 0.52 0.35 -0.55 8.28 8.61 1a6xA44 THR 90 HA -0.05 0.17 1.03 -0.75 4.39 4.78 1a6xA44 THR 90 HB -0.04 -0.14 0.06 -0.04 4.32 4.16 1a6xA44 THR 90 HG23 -0.48 0.08 -0.06 -0.04 1.22 0.71 1a6xA44 PHE 91 H -0.19 0.71 0.21 -0.55 8.34 8.52 1a6xA44 PHE 91 HA -0.14 0.23 1.09 -0.75 4.62 5.05 1a6xA44 PHE 91 HB3 -0.14 0.14 0.02 -0.04 3.06 3.04 1a6xA44 PHE 91 HD2 -0.07 0.05 -0.36 -0.04 7.28 6.86 1a6xA44 PHE 91 HE2 -0.02 -0.09 -0.28 -0.04 7.38 6.95 1a6xA44 PHE 91 HZ -0.01 -0.03 -0.13 -0.04 7.32 7.11 1a6xA44 PHE 91 HB2 -0.10 -0.03 -0.16 -0.04 3.15 2.82 1a6xA44 TYR 92 H -0.64 0.76 0.31 -0.55 8.29 8.17 1a6xA44 TYR 92 HA 0.04 0.04 0.96 -0.75 4.56 4.84 1a6xA44 TYR 92 HB3 -0.02 0.11 0.04 -0.04 2.98 3.07 1a6xA44 TYR 92 HD2 -0.01 -0.09 -0.23 -0.04 7.15 6.79 1a6xA44 TYR 92 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.70 1a6xA44 TYR 92 HB2 -0.15 -0.05 -0.08 -0.04 3.06 2.74 1a6xA44 ARG 93 H 0.20 0.11 0.18 -0.55 8.46 8.40 1a6xA44 ARG 93 HA 0.06 0.20 0.87 -0.75 4.34 4.72 1a6xA44 ARG 93 HB3 0.16 0.00 0.14 -0.04 1.80 2.07 1a6xA44 ARG 93 HG3 0.21 -0.03 -0.02 -0.04 1.67 1.78 1a6xA44 ARG 93 HD3 0.34 0.19 -0.06 -0.04 3.22 3.64 1a6xA44 ARG 93 HB2 0.15 0.02 0.05 -0.04 1.90 2.08 1a6xA44 ARG 93 HG2 0.40 -0.07 -0.29 -0.04 1.67 1.67 1a6xA44 ARG 93 HD2 0.42 0.02 -0.04 -0.04 3.22 3.58 1a6xA44 THR 94 H 0.18 0.09 0.03 -0.55 8.28 8.02 1a6xA44 THR 94 HA 0.14 0.16 0.80 -0.75 4.39 4.75 1a6xA44 THR 94 HB -0.03 0.19 0.00 -0.04 4.32 4.44 1a6xA44 THR 94 HG23 0.03 0.07 -0.43 -0.04 1.22 0.85 1a6xA44 PRO 95 HA 0.14 0.07 0.48 -0.51 4.44 4.62 1a6xA44 PRO 95 HB3 0.27 0.00 0.02 -0.04 2.02 2.27 1a6xA44 PRO 95 HG3 -0.40 0.04 0.02 -0.04 2.03 1.64 1a6xA44 PRO 95 HD3 -0.65 0.11 0.15 -0.04 3.65 3.22 1a6xA44 PRO 95 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1a6xA44 PRO 95 HG2 -0.15 0.03 0.06 -0.04 2.03 1.93 1a6xA44 PRO 95 HD2 -0.18 0.25 0.16 -0.04 3.68 3.87 1a6xA44 SER 96 H -0.05 0.18 0.05 -0.55 8.46 8.09 1a6xA44 SER 96 HA -0.07 0.22 0.77 -0.75 4.49 4.66 1a6xA44 SER 96 HB3 -0.04 0.02 0.10 -0.04 3.93 3.96 1a6xA44 SER 96 HB2 -0.04 0.13 -0.02 -0.04 3.95 3.98 1a6xA44 PRO 97 HA -0.02 0.08 0.56 -0.51 4.44 4.55 1a6xA44 PRO 97 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 1a6xA44 PRO 97 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1a6xA44 PRO 97 HD3 -0.05 0.16 0.19 -0.04 3.65 3.90 1a6xA44 PRO 97 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1a6xA44 PRO 97 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1a6xA44 PRO 97 HD2 -0.04 0.11 0.18 -0.04 3.68 3.89 1a6xA44 ASP 98 H -0.01 0.15 0.16 -0.55 8.40 8.15 1a6xA44 ASP 98 HA -0.02 0.01 0.31 -0.75 4.63 4.18 1a6xA44 ASP 98 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.76 1a6xA44 ASP 98 HB2 -0.02 0.18 0.14 -0.04 2.71 2.97 1a6xA44 ALA 99 H -0.04 0.11 -0.56 -0.55 8.40 7.36 1a6xA44 ALA 99 HA -0.06 0.12 0.79 -0.75 4.34 4.43 1a6xA44 ALA 99 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 1a6xA44 LYS 100 H -0.10 0.08 0.10 -0.55 8.42 7.94 1a6xA44 LYS 100 HA -0.06 0.06 0.32 -0.75 4.32 3.88 1a6xA44 LYS 100 HB3 -0.06 -0.00 0.09 -0.04 1.79 1.78 1a6xA44 LYS 100 HG3 -0.05 0.01 0.04 -0.04 1.46 1.41 1a6xA44 LYS 100 HD3 -0.06 0.02 0.02 -0.04 1.68 1.61 1a6xA44 LYS 100 HE3 -0.06 -0.02 0.14 -0.04 2.99 3.01 1a6xA44 LYS 100 HB2 -0.12 0.03 -0.05 -0.04 1.87 1.69 1a6xA44 LYS 100 HG2 -0.05 0.03 0.03 -0.04 1.46 1.42 1a6xA44 LYS 100 HD2 -0.11 -0.03 0.05 -0.04 1.69 1.55 1a6xA44 LYS 100 HE2 -0.04 0.03 0.04 -0.04 2.99 2.98 1a6xA44 ALA 101 H -0.04 0.10 0.09 -0.55 8.40 8.00 1a6xA44 ALA 101 HA -0.03 0.22 0.74 -0.75 4.34 4.52 1a6xA44 ALA 101 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 1a6xA44 PHE 102 H 0.14 0.61 0.27 -0.55 8.34 8.80 1a6xA44 PHE 102 HA -0.00 0.01 0.26 -0.75 4.62 4.13 1a6xA44 PHE 102 HB3 -0.01 -0.05 -0.39 -0.04 3.06 2.57 1a6xA44 PHE 102 HD2 -0.02 0.08 -0.26 -0.04 7.28 7.04 1a6xA44 PHE 102 HE2 -0.03 -0.03 -0.24 -0.04 7.38 7.04 1a6xA44 PHE 102 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.15 1a6xA44 PHE 102 HB2 -0.01 0.13 0.03 -0.04 3.15 3.26 1a6xA44 ILE 103 H 0.16 0.13 -0.30 -0.55 8.25 7.69 1a6xA44 ILE 103 HA 0.08 0.18 0.80 -0.75 4.18 4.49 1a6xA44 ILE 103 HB 0.10 0.15 -0.14 -0.04 1.89 1.96 1a6xA44 ILE 103 HG13 0.05 0.05 -0.10 -0.04 1.21 1.18 1a6xA44 ILE 103 HG23 0.12 -0.03 0.10 -0.04 0.93 1.07 1a6xA44 ILE 103 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.78 1a6xA44 ILE 103 HG12 0.05 -0.12 -0.25 -0.04 1.49 1.14 1a6xA44 GLU 104 H 0.04 0.24 -0.06 -0.55 8.60 8.28 1a6xA44 GLU 104 HA 0.03 0.09 0.72 -0.75 4.29 4.38 1a6xA44 GLU 104 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 1a6xA44 GLU 104 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.26 1a6xA44 GLU 104 HB2 0.01 0.06 0.02 -0.04 2.09 2.14 1a6xA44 GLU 104 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1a6xA44 VAL 105 H 0.03 0.16 0.14 -0.55 8.24 8.03 1a6xA44 VAL 105 HA 0.02 -0.09 0.35 -0.75 4.13 3.65 1a6xA44 VAL 105 HB 0.02 0.02 0.15 -0.04 2.12 2.26 1a6xA44 VAL 105 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1a6xA44 VAL 105 HG23 0.02 0.01 0.09 -0.04 0.95 1.04 1a6xA44 GLY 106 H 0.02 -0.03 0.28 -0.55 8.43 8.15 1a6xA44 GLY 106 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1a6xA44 GLY 106 HA3 0.01 0.18 0.84 -0.51 4.01 4.53 1a6xA44 GLN 107 H 0.02 -0.01 0.25 -0.55 8.47 8.18 1a6xA44 GLN 107 HA 0.01 0.21 1.04 -0.75 4.36 4.87 1a6xA44 GLN 107 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 1a6xA44 GLN 107 HG3 0.01 -0.01 0.04 -0.04 2.39 2.40 1a6xA44 GLN 107 HE21 0.02 -0.12 0.03 -0.04 6.97 6.87 1a6xA44 GLN 107 HE22 0.03 0.06 0.06 -0.04 7.69 7.79 1a6xA44 GLN 107 HB2 0.02 0.21 0.00 -0.04 2.15 2.34 1a6xA44 GLN 107 HG2 0.01 -0.07 0.22 -0.04 2.40 2.53 1a6xA44 LYS 108 H 0.02 0.17 0.23 -0.55 8.42 8.29 1a6xA44 LYS 108 HA 0.02 0.18 1.10 -0.75 4.32 4.86 1a6xA44 LYS 108 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 1a6xA44 LYS 108 HG3 0.02 0.23 0.17 -0.04 1.46 1.83 1a6xA44 LYS 108 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1a6xA44 LYS 108 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1a6xA44 LYS 108 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 1a6xA44 LYS 108 HG2 0.02 -0.05 -0.12 -0.04 1.46 1.27 1a6xA44 LYS 108 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.57 1a6xA44 LYS 108 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1a6xA44 VAL 109 H 0.03 0.66 0.40 -0.55 8.24 8.77 1a6xA44 VAL 109 HA 0.03 0.16 0.96 -0.75 4.13 4.52 1a6xA44 VAL 109 HB 0.04 0.10 0.02 -0.04 2.12 2.23 1a6xA44 VAL 109 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 1a6xA44 VAL 109 HG23 0.04 0.04 -0.01 -0.04 0.95 0.99 1a6xA44 ASN 110 H 0.03 0.23 0.19 -0.55 8.53 8.43 1a6xA44 ASN 110 HA 0.02 0.13 1.07 -0.75 4.76 5.23 1a6xA44 ASN 110 HB3 0.02 0.03 -0.04 -0.04 2.79 2.75 1a6xA44 ASN 110 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1a6xA44 ASN 110 HD22 0.02 0.04 -0.00 -0.04 7.74 7.75 1a6xA44 ASN 110 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 1a6xA44 VAL 111 H 0.01 0.09 0.13 -0.55 8.24 7.92 1a6xA44 VAL 111 HA 0.01 0.04 0.18 -0.75 4.13 3.61 1a6xA44 VAL 111 HB 0.01 -0.11 0.11 -0.04 2.12 2.09 1a6xA44 VAL 111 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 1a6xA44 VAL 111 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 1a6xA44 GLY 112 H 0.02 0.29 0.18 -0.55 8.43 8.38 1a6xA44 GLY 112 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1a6xA44 GLY 112 HA3 0.01 0.16 0.85 -0.51 4.01 4.52 1a6xA44 ASP 113 H 0.02 0.85 0.18 -0.55 8.40 8.90 1a6xA44 ASP 113 HA 0.04 0.05 0.59 -0.75 4.63 4.55 1a6xA44 ASP 113 HB3 0.05 0.19 0.08 -0.04 2.70 2.98 1a6xA44 ASP 113 HB2 0.03 -0.06 0.31 -0.04 2.71 2.95 1a6xA44 THR 114 H 0.08 0.09 0.22 -0.55 8.28 8.12 1a6xA44 THR 114 HA -0.01 0.02 0.45 -0.75 4.39 4.09 1a6xA44 THR 114 HB 0.32 0.05 0.05 -0.04 4.32 4.71 1a6xA44 THR 114 HG23 -0.39 0.02 0.05 -0.04 1.22 0.86 1a6xA44 LEU 115 H -0.15 0.26 0.34 -0.55 8.37 8.27 1a6xA44 LEU 115 HA 0.03 0.16 0.73 -0.75 4.35 4.52 1a6xA44 LEU 115 HB3 -0.02 -0.03 -0.16 -0.04 1.64 1.40 1a6xA44 LEU 115 HG 0.03 -0.04 -0.09 -0.04 1.64 1.51 1a6xA44 LEU 115 HD13 0.04 0.06 -0.09 -0.04 0.93 0.90 1a6xA44 LEU 115 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.68 1a6xA44 LEU 115 HB2 -0.01 -0.01 -0.37 -0.04 1.64 1.20 1a6xA44 CYS 116 H -0.29 0.32 0.33 -0.55 8.50 8.32 1a6xA44 CYS 116 HA -0.33 0.06 0.36 -0.75 4.58 3.92 1a6xA44 CYS 116 HB3 -0.04 0.17 -0.08 -0.04 2.97 2.98 1a6xA44 CYS 116 HB2 -0.62 0.27 0.33 -0.04 2.97 2.91 1a6xA44 ILE 117 H -0.61 0.65 0.34 -0.55 8.25 8.08 1a6xA44 ILE 117 HA -0.26 0.11 0.83 -0.75 4.18 4.11 1a6xA44 ILE 117 HB -0.05 -0.00 -0.14 -0.04 1.89 1.66 1a6xA44 ILE 117 HG13 -0.48 -0.06 -0.64 -0.04 1.21 0.00 1a6xA44 ILE 117 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 1a6xA44 ILE 117 HD13 0.11 0.02 -0.21 -0.04 0.88 0.77 1a6xA44 ILE 117 HG12 -0.64 0.14 -0.32 -0.04 1.49 0.63 1a6xA44 VAL 118 H -0.07 0.57 0.15 -0.55 8.24 8.34 1a6xA44 VAL 118 HA -0.06 0.20 0.96 -0.75 4.13 4.48 1a6xA44 VAL 118 HB -0.03 0.05 0.01 -0.04 2.12 2.11 1a6xA44 VAL 118 HG13 0.03 0.04 -0.18 -0.04 0.97 0.82 1a6xA44 VAL 118 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.71 1a6xA44 GLU 119 H 0.02 0.31 0.04 -0.55 8.60 8.43 1a6xA44 GLU 119 HA 0.08 0.16 0.78 -0.75 4.29 4.56 1a6xA44 GLU 119 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 1a6xA44 GLU 119 HG3 0.13 0.00 -0.13 -0.04 2.34 2.30 1a6xA44 GLU 119 HB2 0.25 -0.02 -0.01 -0.04 2.09 2.27 1a6xA44 GLU 119 HG2 0.09 -0.03 -0.10 -0.04 2.34 2.27 1a6xA44 ALA 120 H 0.04 0.77 0.35 -0.55 8.40 9.01 1a6xA44 ALA 120 HA 0.03 -0.01 0.45 -0.75 4.34 4.06 1a6xA44 ALA 120 HB3 0.03 0.07 -0.14 -0.04 1.41 1.33 1a6xA44 MET 121 H 0.02 0.17 0.15 -0.55 8.47 8.26 1a6xA44 MET 121 HA 0.01 0.01 0.34 -0.75 4.52 4.13 1a6xA44 MET 121 HB3 0.01 -0.02 0.00 -0.04 2.03 1.99 1a6xA44 MET 121 HG3 0.01 0.13 -0.05 -0.04 2.56 2.62 1a6xA44 MET 121 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 1a6xA44 MET 121 HB2 0.01 0.01 0.14 -0.04 2.15 2.27 1a6xA44 MET 121 HG2 0.02 -0.08 -0.80 -0.04 2.63 1.73 1a6xA44 LYS 122 H 0.02 -0.01 -0.28 -0.55 8.42 7.60 1a6xA44 LYS 122 HA 0.02 -0.04 0.23 -0.75 4.32 3.78 1a6xA44 LYS 122 HB3 0.01 0.11 0.07 -0.04 1.79 1.94 1a6xA44 LYS 122 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 1a6xA44 LYS 122 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1a6xA44 LYS 122 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1a6xA44 LYS 122 HB2 0.01 -0.07 -0.06 -0.04 1.87 1.72 1a6xA44 LYS 122 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1a6xA44 LYS 122 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1a6xA44 LYS 122 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1a6xA44 MET 123 H 0.03 0.26 -0.17 -0.55 8.47 8.04 1a6xA44 MET 123 HA 0.01 -0.05 0.40 -0.75 4.52 4.14 1a6xA44 MET 123 HB3 0.01 0.03 -0.11 -0.04 2.03 1.92 1a6xA44 MET 123 HG3 0.01 -0.14 0.24 -0.04 2.56 2.62 1a6xA44 MET 123 HE3 0.01 -0.06 0.12 -0.04 2.10 2.13 1a6xA44 MET 123 HB2 0.01 0.28 -0.41 -0.04 2.15 1.99 1a6xA44 MET 123 HG2 0.01 -0.05 0.09 -0.04 2.63 2.64 1a6xA44 MET 124 H 0.01 0.10 0.15 -0.55 8.47 8.18 1a6xA44 MET 124 HA 0.03 0.06 0.57 -0.75 4.52 4.44 1a6xA44 MET 124 HB3 -0.01 0.00 0.08 -0.04 2.03 2.07 1a6xA44 MET 124 HG3 -0.01 -0.05 -0.17 -0.04 2.56 2.29 1a6xA44 MET 124 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1a6xA44 MET 124 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.08 1a6xA44 MET 124 HG2 -0.00 0.00 0.11 -0.04 2.63 2.70 1a6xA44 ASN 125 H 0.01 0.36 0.16 -0.55 8.53 8.51 1a6xA44 ASN 125 HA -0.02 0.14 0.95 -0.75 4.76 5.09 1a6xA44 ASN 125 HB3 -0.01 -0.00 0.00 -0.04 2.79 2.74 1a6xA44 ASN 125 HD21 0.02 0.10 0.03 -0.04 7.03 7.13 1a6xA44 ASN 125 HD22 0.02 0.17 -0.25 -0.04 7.74 7.64 1a6xA44 ASN 125 HB2 -0.00 0.12 0.18 -0.04 2.88 3.13 1a6xA44 GLN 126 H -0.05 0.14 0.06 -0.55 8.47 8.07 1a6xA44 GLN 126 HA -0.21 0.03 0.62 -0.75 4.36 4.05 1a6xA44 GLN 126 HB3 -0.18 0.01 -0.02 -0.04 2.02 1.79 1a6xA44 GLN 126 HG3 -0.13 -0.07 -0.03 -0.04 2.39 2.12 1a6xA44 GLN 126 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.80 1a6xA44 GLN 126 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 1a6xA44 GLN 126 HB2 -0.07 0.00 0.08 -0.04 2.15 2.11 1a6xA44 GLN 126 HG2 -0.35 0.04 -0.01 -0.04 2.40 2.04 1a6xA44 ILE 127 H -0.27 0.71 0.29 -0.55 8.25 8.42 1a6xA44 ILE 127 HA -0.07 0.21 0.91 -0.75 4.18 4.48 1a6xA44 ILE 127 HB -0.12 -0.17 -0.05 -0.04 1.89 1.50 1a6xA44 ILE 127 HG13 -0.09 -0.02 -0.32 -0.04 1.21 0.74 1a6xA44 ILE 127 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.68 1a6xA44 ILE 127 HD13 -0.02 0.03 -0.16 -0.04 0.88 0.69 1a6xA44 ILE 127 HG12 -0.12 0.01 -0.50 -0.04 1.49 0.84 1a6xA44 GLU 128 H -0.04 0.23 0.03 -0.55 8.60 8.27 1a6xA44 GLU 128 HA -0.03 0.05 0.70 -0.75 4.29 4.26 1a6xA44 GLU 128 HB3 -0.00 0.09 -0.18 -0.04 1.99 1.86 1a6xA44 GLU 128 HG3 -0.01 -0.09 -0.14 -0.04 2.34 2.05 1a6xA44 GLU 128 HB2 -0.02 -0.01 -0.00 -0.04 2.09 2.02 1a6xA44 GLU 128 HG2 0.01 0.19 -0.14 -0.04 2.34 2.36 1a6xA44 ALA 129 H 0.01 0.71 0.02 -0.55 8.40 8.59 1a6xA44 ALA 129 HA 0.04 -0.01 0.24 -0.75 4.34 3.86 1a6xA44 ALA 129 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.29 1a6xA44 ASP 130 H 0.05 0.16 0.07 -0.55 8.40 8.13 1a6xA44 ASP 130 HA 0.00 0.21 0.89 -0.75 4.63 4.98 1a6xA44 ASP 130 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 1a6xA44 ASP 130 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.81 1a6xA44 LYS 131 H 0.03 0.04 -0.30 -0.55 8.42 7.64 1a6xA44 LYS 131 HA -0.02 0.05 0.43 -0.75 4.32 4.02 1a6xA44 LYS 131 HB3 -0.12 -0.01 0.02 -0.04 1.79 1.63 1a6xA44 LYS 131 HG3 -0.09 0.07 0.12 -0.04 1.46 1.52 1a6xA44 LYS 131 HD3 -0.12 0.00 -0.08 -0.04 1.68 1.44 1a6xA44 LYS 131 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.77 1a6xA44 LYS 131 HB2 -0.14 0.04 -0.45 -0.04 1.87 1.28 1a6xA44 LYS 131 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 1a6xA44 LYS 131 HD2 -0.37 -0.01 -0.07 -0.04 1.69 1.19 1a6xA44 LYS 131 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.88 1a6xA44 SER 132 H 0.01 0.04 0.07 -0.55 8.46 8.03 1a6xA44 SER 132 HA 0.03 0.12 0.35 -0.75 4.49 4.23 1a6xA44 SER 132 HB3 0.02 -0.34 0.31 -0.04 3.93 3.88 1a6xA44 SER 132 HB2 0.02 0.16 0.25 -0.04 3.95 4.35 1a6xA44 GLY 133 H 0.04 0.49 0.44 -0.55 8.43 8.86 1a6xA44 GLY 133 HA2 0.04 0.09 0.55 -0.51 4.01 4.19 1a6xA44 GLY 133 HA3 0.07 0.02 0.41 -0.51 4.01 3.99 1a6xA44 THR 134 H 0.03 0.08 0.29 -0.55 8.28 8.13 1a6xA44 THR 134 HA 0.02 0.21 1.10 -0.75 4.39 4.96 1a6xA44 THR 134 HB 0.02 0.01 0.14 -0.04 4.32 4.44 1a6xA44 THR 134 HG23 0.01 0.03 0.00 -0.04 1.22 1.23 1a6xA44 VAL 135 H 0.02 0.34 0.25 -0.55 8.24 8.30 1a6xA44 VAL 135 HA 0.00 0.04 0.36 -0.75 4.13 3.78 1a6xA44 VAL 135 HB 0.02 0.07 0.18 -0.04 2.12 2.34 1a6xA44 VAL 135 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1a6xA44 VAL 135 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 1a6xA44 LYS 136 H -0.01 -0.04 0.26 -0.55 8.42 8.08 1a6xA44 LYS 136 HA -0.01 0.10 0.62 -0.75 4.32 4.28 1a6xA44 LYS 136 HB3 -0.03 -0.02 -0.41 -0.04 1.79 1.29 1a6xA44 LYS 136 HG3 -0.01 0.01 -0.44 -0.04 1.46 0.98 1a6xA44 LYS 136 HD3 -0.02 -0.01 -0.19 -0.04 1.68 1.43 1a6xA44 LYS 136 HE3 -0.00 -0.01 0.06 -0.04 2.99 2.99 1a6xA44 LYS 136 HB2 -0.02 -0.25 -0.59 -0.04 1.87 0.97 1a6xA44 LYS 136 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 1a6xA44 LYS 136 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.55 1a6xA44 LYS 136 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1a6xA44 ALA 137 H -0.02 0.38 0.30 -0.55 8.40 8.51 1a6xA44 ALA 137 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 1a6xA44 ALA 137 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 1a6xA44 ILE 138 H -0.02 0.21 0.19 -0.55 8.25 8.09 1a6xA44 ILE 138 HA -0.07 0.04 1.11 -0.75 4.18 4.51 1a6xA44 ILE 138 HB -0.01 0.05 0.08 -0.04 1.89 1.97 1a6xA44 ILE 138 HG13 0.00 -0.16 -0.18 -0.04 1.21 0.84 1a6xA44 ILE 138 HG23 -0.03 0.02 0.07 -0.04 0.93 0.95 1a6xA44 ILE 138 HD13 0.01 0.00 0.08 -0.04 0.88 0.93 1a6xA44 ILE 138 HG12 0.04 0.08 0.02 -0.04 1.49 1.59 1a6xA44 LEU 139 H -0.15 0.34 0.33 -0.55 8.37 8.34 1a6xA44 LEU 139 HA -0.08 0.15 0.84 -0.75 4.35 4.51 1a6xA44 LEU 139 HB3 -0.08 -0.01 0.03 -0.04 1.64 1.53 1a6xA44 LEU 139 HG -0.12 0.10 -0.03 -0.04 1.64 1.55 1a6xA44 LEU 139 HD13 -0.08 -0.00 -0.13 -0.04 0.93 0.67 1a6xA44 LEU 139 HD23 -0.06 0.02 -0.32 -0.04 0.89 0.49 1a6xA44 LEU 139 HB2 -0.13 0.08 -0.03 -0.04 1.64 1.52 1a6xA44 VAL 140 H -0.33 0.27 0.23 -0.55 8.24 7.86 1a6xA44 VAL 140 HA -0.21 0.09 0.65 -0.75 4.13 3.90 1a6xA44 VAL 140 HB -0.46 0.08 0.16 -0.04 2.12 1.86 1a6xA44 VAL 140 HG13 -1.82 0.03 -0.02 -0.04 0.97 -0.89 1a6xA44 VAL 140 HG23 -0.33 0.01 -0.02 -0.04 0.95 0.57 1a6xA44 GLU 141 H -0.08 0.10 0.19 -0.55 8.60 8.26 1a6xA44 GLU 141 HA 0.04 0.21 0.76 -0.75 4.29 4.54 1a6xA44 GLU 141 HB3 -0.00 0.10 0.03 -0.04 1.99 2.08 1a6xA44 GLU 141 HG3 0.02 -0.23 -0.21 -0.04 2.34 1.88 1a6xA44 GLU 141 HB2 0.04 -0.07 0.13 -0.04 2.09 2.15 1a6xA44 GLU 141 HG2 -0.02 0.05 0.12 -0.04 2.34 2.44 1a6xA44 SER 142 H 0.11 0.17 0.13 -0.55 8.46 8.33 1a6xA44 SER 142 HA 0.24 0.06 0.71 -0.75 4.49 4.75 1a6xA44 SER 142 HB3 0.18 -0.10 0.19 -0.04 3.93 4.16 1a6xA44 SER 142 HB2 0.23 0.06 0.15 -0.04 3.95 4.35 1a6xA44 GLY 143 H -0.10 0.92 0.49 -0.55 8.43 9.20 1a6xA44 GLY 143 HA2 -0.16 -0.04 0.37 -0.51 4.01 3.66 1a6xA44 GLY 143 HA3 0.09 0.13 0.83 -0.51 4.01 4.55 1a6xA44 GLN 144 H -0.01 0.03 -0.24 -0.55 8.47 7.71 1a6xA44 GLN 144 HA -0.03 0.05 0.41 -0.75 4.36 4.04 1a6xA44 GLN 144 HB3 -0.07 0.18 0.10 -0.04 2.02 2.19 1a6xA44 GLN 144 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 1a6xA44 GLN 144 HE21 -0.02 -0.04 0.05 -0.04 6.97 6.92 1a6xA44 GLN 144 HE22 -0.04 0.07 0.06 -0.04 7.69 7.74 1a6xA44 GLN 144 HB2 -0.03 -0.19 0.21 -0.04 2.15 2.09 1a6xA44 GLN 144 HG2 -0.03 0.06 0.14 -0.04 2.40 2.53 1a6xA44 PRO 145 HA -0.04 0.11 0.80 -0.51 4.44 4.80 1a6xA44 PRO 145 HB3 -0.01 0.02 0.22 -0.04 2.02 2.21 1a6xA44 PRO 145 HG3 -0.01 0.02 0.12 -0.04 2.03 2.11 1a6xA44 PRO 145 HD3 -0.02 0.11 0.27 -0.04 3.65 3.96 1a6xA44 PRO 145 HB2 -0.01 0.03 0.15 -0.04 2.28 2.41 1a6xA44 PRO 145 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1a6xA44 PRO 145 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 1a6xA44 VAL 146 H -0.00 0.75 0.41 -0.55 8.24 8.84 1a6xA44 VAL 146 HA -0.02 0.13 0.62 -0.75 4.13 4.11 1a6xA44 VAL 146 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 1a6xA44 VAL 146 HG13 0.02 0.04 -0.25 -0.04 0.97 0.73 1a6xA44 VAL 146 HG23 0.04 -0.01 -0.46 -0.04 0.95 0.49 1a6xA44 GLU 147 H -0.00 0.31 0.16 -0.55 8.60 8.52 1a6xA44 GLU 147 HA 0.06 0.04 0.75 -0.75 4.29 4.39 1a6xA44 GLU 147 HB3 0.04 0.13 -0.08 -0.04 1.99 2.04 1a6xA44 GLU 147 HG3 0.06 -0.12 0.21 -0.04 2.34 2.45 1a6xA44 GLU 147 HB2 0.02 -0.02 -0.19 -0.04 2.09 1.85 1a6xA44 GLU 147 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 1a6xA44 PHE 148 H 0.21 0.07 0.11 -0.55 8.34 8.18 1a6xA44 PHE 148 HA 0.00 0.38 0.41 -0.75 4.62 4.65 1a6xA44 PHE 148 HB3 0.00 0.01 0.04 -0.04 3.06 3.07 1a6xA44 PHE 148 HD2 0.00 -0.02 -0.17 -0.04 7.28 7.05 1a6xA44 PHE 148 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 1a6xA44 PHE 148 HZ 0.00 -0.03 0.00 -0.04 7.32 7.26 1a6xA44 PHE 148 HB2 0.00 -0.07 0.12 -0.04 3.15 3.16 1a6xA44 ASP 149 H -0.48 0.24 0.09 -0.55 8.40 7.71 1a6xA44 ASP 149 HA -0.15 -0.01 0.27 -0.75 4.63 3.99 1a6xA44 ASP 149 HB3 0.16 -0.04 -0.44 -0.04 2.70 2.35 1a6xA44 ASP 149 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 1a6xA44 GLU 150 H -0.06 0.33 -0.42 -0.55 8.60 7.91 1a6xA44 GLU 150 HA -0.04 0.17 0.70 -0.75 4.29 4.37 1a6xA44 GLU 150 HB3 -0.04 0.04 0.09 -0.04 1.99 2.03 1a6xA44 GLU 150 HG3 0.00 -0.18 -0.05 -0.04 2.34 2.08 1a6xA44 GLU 150 HB2 -0.04 -0.08 0.16 -0.04 2.09 2.09 1a6xA44 GLU 150 HG2 0.01 0.11 -0.54 -0.04 2.34 1.88 1a6xA44 PRO 151 HA -0.08 0.25 0.62 -0.51 4.44 4.72 1a6xA44 PRO 151 HB3 -0.06 0.04 0.02 -0.04 2.02 1.98 1a6xA44 PRO 151 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 1a6xA44 PRO 151 HD3 -0.05 0.21 0.25 -0.04 3.65 4.03 1a6xA44 PRO 151 HB2 -0.09 -0.02 -0.08 -0.04 2.28 2.06 1a6xA44 PRO 151 HG2 -0.07 0.01 0.03 -0.04 2.03 1.97 1a6xA44 PRO 151 HD2 -0.06 0.07 0.21 -0.04 3.68 3.86 1a6xA44 LEU 152 H -0.10 0.52 0.20 -0.55 8.37 8.44 1a6xA44 LEU 152 HA -0.29 0.21 0.96 -0.75 4.35 4.47 1a6xA44 LEU 152 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 1a6xA44 LEU 152 HG -0.04 -0.11 -0.36 -0.04 1.64 1.08 1a6xA44 LEU 152 HD13 0.14 0.01 -0.24 -0.04 0.93 0.81 1a6xA44 LEU 152 HD23 -0.10 0.10 -0.08 -0.04 0.89 0.76 1a6xA44 LEU 152 HB2 -0.04 -0.09 -0.05 -0.04 1.64 1.43 1a6xA44 VAL 153 H -0.08 0.17 0.22 -0.55 8.24 8.00 1a6xA44 VAL 153 HA -0.10 0.12 1.14 -0.75 4.13 4.54 1a6xA44 VAL 153 HB -0.01 -0.02 0.03 -0.04 2.12 2.09 1a6xA44 VAL 153 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 1a6xA44 VAL 153 HG23 0.09 0.03 -0.16 -0.04 0.95 0.86 1a6xA44 VAL 154 H -0.07 0.91 0.43 -0.55 8.24 8.96 1a6xA44 VAL 154 HA -0.11 0.07 0.90 -0.75 4.13 4.23 1a6xA44 VAL 154 HB -0.05 0.03 0.21 -0.04 2.12 2.27 1a6xA44 VAL 154 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.78 1a6xA44 VAL 154 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.75 1a6xA44 ILE 155 H -0.15 0.60 0.22 -0.55 8.25 8.37 1a6xA44 ILE 155 HA -0.03 0.14 0.78 -0.75 4.18 4.32 1a6xA44 ILE 155 HB -0.20 0.29 0.14 -0.04 1.89 2.08 1a6xA44 ILE 155 HG13 -0.03 0.01 -0.16 -0.04 1.21 0.98 1a6xA44 ILE 155 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 1a6xA44 ILE 155 HD13 -0.00 0.03 -0.39 -0.04 0.88 0.48 1a6xA44 ILE 155 HG12 -0.10 -0.03 -0.34 -0.04 1.49 0.98 1a6xA44 GLU 156 H 0.01 0.96 0.26 -0.55 8.60 9.28 1a6xA44 GLU 156 HA 0.01 0.25 0.62 -0.75 4.29 4.41 1a6xA44 GLU 156 HB3 0.01 -0.11 0.17 -0.04 1.99 2.02 1a6xA44 GLU 156 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 1a6xA44 GLU 156 HB2 0.01 0.24 0.05 -0.04 2.09 2.35 1a6xA44 GLU 156 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.20