============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 17 0.840 6.801 14.601 -5.495 -99.200 -91.000 HIS 18 0.900 4.075 7.758 -1.196 -99.200 -91.000 TYR 19 0.840 -3.022 10.782 0.162 -99.200 -91.000 PHE 30 1.000 -1.588 12.683 11.231 -99.200 -91.000 PHE 31 1.000 -3.481 14.570 3.574 -99.200 -91.000 TYR 41 0.840 -5.775 14.387 14.001 -99.200 -91.000 PHE 64 1.000 -5.619 16.829 7.671 -99.200 -91.000 TYR 89 0.840 -1.751 17.406 -6.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lo1A2 ALA 97 H 0.00 0.31 0.13 -0.55 8.40 8.29 1lo1A2 ALA 97 HA 0.00 -0.06 0.15 -0.75 4.34 3.67 1lo1A2 ALA 97 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 1lo1A2 ILE 98 H 0.01 0.09 0.06 -0.55 8.25 7.85 1lo1A2 ILE 98 HA 0.00 0.11 0.61 -0.75 4.18 4.15 1lo1A2 ILE 98 HB 0.01 -0.02 0.10 -0.04 1.89 1.93 1lo1A2 ILE 98 HG12 0.01 -0.07 0.09 -0.04 1.49 1.47 1lo1A2 ILE 98 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 1lo1A2 ILE 98 HG23 0.00 0.03 -0.03 -0.04 0.93 0.90 1lo1A2 ILE 98 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1lo1A2 PRO 99 HA 0.01 0.02 0.16 -0.51 4.44 4.12 1lo1A2 PRO 99 HB2 0.01 0.01 -0.05 -0.04 2.28 2.20 1lo1A2 PRO 99 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1lo1A2 PRO 99 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1lo1A2 PRO 99 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1lo1A2 PRO 99 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1lo1A2 PRO 99 HD3 0.00 0.19 0.29 -0.04 3.65 4.09 1lo1A2 LYS 100 H 0.01 0.28 0.20 -0.55 8.42 8.36 1lo1A2 LYS 100 HA 0.02 0.07 0.33 -0.75 4.32 3.99 1lo1A2 LYS 100 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.83 1lo1A2 LYS 100 HB3 0.03 -0.12 0.04 -0.04 1.79 1.70 1lo1A2 LYS 100 HG2 0.02 0.06 -0.40 -0.04 1.46 1.09 1lo1A2 LYS 100 HG3 0.03 0.13 -0.05 -0.04 1.46 1.52 1lo1A2 LYS 100 HD2 0.02 -0.10 0.01 -0.04 1.69 1.58 1lo1A2 LYS 100 HD3 0.02 0.03 0.18 -0.04 1.68 1.86 1lo1A2 LYS 100 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1lo1A2 LYS 100 HE3 0.01 -0.08 0.03 -0.04 2.99 2.90 1lo1A2 ARG 101 H 0.04 0.11 0.06 -0.55 8.46 8.12 1lo1A2 ARG 101 HA 0.02 0.09 0.59 -0.75 4.34 4.29 1lo1A2 ARG 101 HB2 0.07 -0.07 0.03 -0.04 1.90 1.89 1lo1A2 ARG 101 HB3 0.03 0.14 0.05 -0.04 1.80 1.98 1lo1A2 ARG 101 HG2 0.04 0.04 0.04 -0.04 1.67 1.75 1lo1A2 ARG 101 HG3 0.07 -0.02 0.03 -0.04 1.67 1.70 1lo1A2 ARG 101 HD2 0.25 -0.04 0.00 -0.04 3.22 3.39 1lo1A2 ARG 101 HD3 0.10 0.04 0.02 -0.04 3.22 3.34 1lo1A2 LEU 102 H 0.01 0.15 0.11 -0.55 8.37 8.09 1lo1A2 LEU 102 HA -0.00 0.06 0.58 -0.75 4.35 4.23 1lo1A2 LEU 102 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.63 1lo1A2 LEU 102 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1lo1A2 LEU 102 HG 0.00 0.02 -0.01 -0.04 1.64 1.60 1lo1A2 LEU 102 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 1lo1A2 LEU 102 HD23 0.00 -0.02 -0.28 -0.04 0.89 0.55 1lo1A2 CYS 103 H -0.01 0.61 0.25 -0.55 8.50 8.80 1lo1A2 CYS 103 HA -0.04 0.22 0.33 -0.75 4.58 4.33 1lo1A2 CYS 103 HB2 -0.00 0.04 0.11 -0.04 2.97 3.08 1lo1A2 CYS 103 HB3 -0.01 -0.26 0.17 -0.04 2.97 2.82 1lo1A2 LEU 104 H -0.07 0.52 0.24 -0.55 8.37 8.51 1lo1A2 LEU 104 HA -0.03 0.14 0.46 -0.75 4.35 4.16 1lo1A2 LEU 104 HB2 -0.07 -0.02 0.04 -0.04 1.64 1.55 1lo1A2 LEU 104 HB3 -0.04 0.06 -0.03 -0.04 1.64 1.58 1lo1A2 LEU 104 HG -0.04 0.02 0.03 -0.04 1.64 1.61 1lo1A2 LEU 104 HD13 -0.12 0.01 0.07 -0.04 0.93 0.86 1lo1A2 LEU 104 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1lo1A2 VAL 105 H -0.03 -0.08 -0.20 -0.55 8.24 7.37 1lo1A2 VAL 105 HA -0.02 0.19 0.31 -0.75 4.13 3.86 1lo1A2 VAL 105 HB -0.00 -0.22 0.07 -0.04 2.12 1.93 1lo1A2 VAL 105 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1lo1A2 VAL 105 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.91 1lo1A2 CYS 106 H -0.02 -0.13 -0.16 -0.55 8.50 7.64 1lo1A2 CYS 106 HA -0.03 0.17 0.29 -0.75 4.58 4.26 1lo1A2 CYS 106 HB2 -0.02 0.01 -0.32 -0.04 2.97 2.59 1lo1A2 CYS 106 HB3 -0.04 0.09 -0.16 -0.04 2.97 2.81 1lo1A2 GLY 107 H -0.01 -0.13 -0.07 -0.55 8.43 7.67 1lo1A2 GLY 107 HA2 -0.01 0.18 0.31 -0.51 4.01 3.98 1lo1A2 GLY 107 HA3 -0.01 0.18 0.60 -0.51 4.01 4.27 1lo1A2 ASP 108 H -0.01 0.21 0.27 -0.55 8.40 8.32 1lo1A2 ASP 108 HA -0.00 0.21 0.41 -0.75 4.63 4.50 1lo1A2 ASP 108 HB2 -0.01 0.06 -0.05 -0.04 2.71 2.67 1lo1A2 ASP 108 HB3 -0.00 -0.10 -0.00 -0.04 2.70 2.55 1lo1A2 ILE 109 H 0.00 0.18 0.09 -0.55 8.25 7.97 1lo1A2 ILE 109 HA 0.01 0.10 0.36 -0.75 4.18 3.89 1lo1A2 ILE 109 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1lo1A2 ILE 109 HG12 0.01 0.09 -0.06 -0.04 1.49 1.49 1lo1A2 ILE 109 HG13 0.00 -0.11 0.03 -0.04 1.21 1.09 1lo1A2 ILE 109 HG23 0.01 0.07 -0.13 -0.04 0.93 0.84 1lo1A2 ILE 109 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 1lo1A2 ALA 110 H 0.01 0.60 0.25 -0.55 8.40 8.72 1lo1A2 ALA 110 HA 0.03 -0.16 0.29 -0.75 4.34 3.75 1lo1A2 ALA 110 HB3 0.01 0.03 -0.24 -0.04 1.41 1.16 1lo1A2 SER 111 H 0.09 -0.03 0.13 -0.55 8.46 8.10 1lo1A2 SER 111 HA 0.06 0.15 0.59 -0.75 4.49 4.54 1lo1A2 SER 111 HB2 0.16 0.09 0.04 -0.04 3.95 4.19 1lo1A2 SER 111 HB3 0.07 -0.06 0.18 -0.04 3.93 4.08 1lo1A2 GLY 112 H 0.11 0.21 -0.01 -0.55 8.43 8.20 1lo1A2 GLY 112 HA2 0.02 0.09 0.14 -0.51 4.01 3.74 1lo1A2 GLY 112 HA3 -0.10 0.13 0.39 -0.51 4.01 3.91 1lo1A2 TYR 113 H 0.01 0.20 0.08 -0.55 8.29 8.02 1lo1A2 TYR 113 HA -0.16 0.11 0.37 -0.75 4.56 4.13 1lo1A2 TYR 113 HB2 -0.17 0.02 0.09 -0.04 3.06 2.95 1lo1A2 TYR 113 HB3 -0.18 -0.01 -0.17 -0.04 2.98 2.58 1lo1A2 TYR 113 HD2 -0.10 -0.03 -0.26 -0.04 7.15 6.72 1lo1A2 TYR 113 HE2 -0.03 0.11 -0.03 -0.04 6.85 6.85 1lo1A2 HIS 114 H -0.17 0.80 0.26 -0.55 8.41 8.76 1lo1A2 HIS 114 HA -0.13 0.09 0.67 -0.75 4.63 4.50 1lo1A2 HIS 114 HB2 -0.04 0.00 0.03 -0.04 3.26 3.22 1lo1A2 HIS 114 HB3 -0.14 -0.02 -0.02 -0.04 3.20 2.98 1lo1A2 HIS 114 HD2 -0.11 -0.01 0.04 -0.04 6.97 6.85 1lo1A2 HIS 114 HE1 -0.00 -0.09 -0.21 -0.04 7.75 7.39 1lo1A2 TYR 115 H -0.26 0.18 0.08 -0.55 8.29 7.74 1lo1A2 TYR 115 HA 0.04 0.09 0.26 -0.75 4.56 4.20 1lo1A2 TYR 115 HB2 -0.20 0.09 0.13 -0.04 3.06 3.04 1lo1A2 TYR 115 HB3 -0.03 0.04 0.19 -0.04 2.98 3.14 1lo1A2 TYR 115 HD2 0.10 -0.01 -0.13 -0.04 7.15 7.07 1lo1A2 TYR 115 HE2 0.20 0.06 -0.13 -0.04 6.85 6.94 1lo1A2 GLY 116 H -0.08 0.02 -0.34 -0.55 8.43 7.48 1lo1A2 GLY 116 HA2 -0.15 -0.00 0.16 -0.51 4.01 3.51 1lo1A2 GLY 116 HA3 -0.65 0.08 0.15 -0.51 4.01 3.08 1lo1A2 VAL 117 H -0.12 0.33 -0.48 -0.55 8.24 7.42 1lo1A2 VAL 117 HA -0.67 0.11 0.44 -0.75 4.13 3.25 1lo1A2 VAL 117 HB -0.21 -0.06 -0.01 -0.04 2.12 1.80 1lo1A2 VAL 117 HG13 0.04 0.08 -0.16 -0.04 0.97 0.89 1lo1A2 VAL 117 HG23 -0.09 0.02 -0.34 -0.04 0.95 0.50 1lo1A2 ALA 118 H -0.89 0.20 0.07 -0.55 8.40 7.24 1lo1A2 ALA 118 HA -0.41 0.12 0.39 -0.75 4.34 3.68 1lo1A2 ALA 118 HB3 -0.18 0.03 -0.04 -0.04 1.41 1.18 1lo1A2 SER 119 H -0.06 0.72 0.44 -0.55 8.46 9.02 1lo1A2 SER 119 HA -0.01 -0.11 0.78 -0.75 4.49 4.40 1lo1A2 SER 119 HB2 0.10 0.04 0.04 -0.04 3.95 4.09 1lo1A2 SER 119 HB3 0.04 -0.13 0.04 -0.04 3.93 3.84 1lo1A2 CYS 120 H 0.03 0.07 0.18 -0.55 8.50 8.24 1lo1A2 CYS 120 HA 0.06 -0.04 0.65 -0.75 4.58 4.50 1lo1A2 CYS 120 HB2 0.03 -0.25 0.07 -0.04 2.97 2.78 1lo1A2 CYS 120 HB3 0.02 0.09 0.17 -0.04 2.97 3.21 1lo1A2 GLU 121 H 0.01 0.21 0.23 -0.55 8.60 8.50 1lo1A2 GLU 121 HA -0.16 0.15 0.54 -0.75 4.29 4.07 1lo1A2 GLU 121 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 1lo1A2 GLU 121 HB3 -0.04 0.08 0.02 -0.04 1.99 2.01 1lo1A2 GLU 121 HG2 -0.05 -0.05 0.11 -0.04 2.34 2.31 1lo1A2 GLU 121 HG3 -0.03 0.09 0.06 -0.04 2.34 2.41 1lo1A2 ALA 122 H 0.02 0.05 -0.11 -0.55 8.40 7.82 1lo1A2 ALA 122 HA 0.05 0.16 0.41 -0.75 4.34 4.21 1lo1A2 ALA 122 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1lo1A2 CYS 123 H 0.06 -0.04 -0.30 -0.55 8.50 7.67 1lo1A2 CYS 123 HA 0.16 0.10 0.39 -0.75 4.58 4.48 1lo1A2 CYS 123 HB2 0.08 0.10 0.07 -0.04 2.97 3.18 1lo1A2 CYS 123 HB3 0.09 0.10 0.01 -0.04 2.97 3.13 1lo1A2 LYS 124 H 0.10 0.53 -0.20 -0.55 8.42 8.29 1lo1A2 LYS 124 HA 0.37 0.03 0.39 -0.75 4.32 4.36 1lo1A2 LYS 124 HB2 -0.05 0.06 0.04 -0.04 1.87 1.89 1lo1A2 LYS 124 HB3 -0.04 0.10 0.15 -0.04 1.79 1.96 1lo1A2 LYS 124 HG2 0.15 0.01 -0.16 -0.04 1.46 1.41 1lo1A2 LYS 124 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 1lo1A2 LYS 124 HD2 -0.24 -0.01 -0.03 -0.04 1.69 1.37 1lo1A2 LYS 124 HD3 -0.55 -0.00 -0.03 -0.04 1.68 1.06 1lo1A2 LYS 124 HE2 -0.17 0.01 0.01 -0.04 2.99 2.81 1lo1A2 LYS 124 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 1lo1A2 ALA 125 H 0.12 0.61 -0.17 -0.55 8.40 8.41 1lo1A2 ALA 125 HA 0.13 0.00 0.26 -0.75 4.34 3.98 1lo1A2 ALA 125 HB3 0.09 0.03 0.09 -0.04 1.41 1.57 1lo1A2 PHE 126 H 0.30 0.51 -0.12 -0.55 8.34 8.48 1lo1A2 PHE 126 HA 0.09 0.03 0.49 -0.75 4.62 4.47 1lo1A2 PHE 126 HB2 0.07 0.00 0.09 -0.04 3.15 3.28 1lo1A2 PHE 126 HB3 0.14 0.06 0.15 -0.04 3.06 3.37 1lo1A2 PHE 126 HD2 0.14 0.01 -0.07 -0.04 7.28 7.32 1lo1A2 PHE 126 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.21 1lo1A2 PHE 126 HZ -0.46 0.03 0.02 -0.04 7.32 6.87 1lo1A2 PHE 127 H 0.46 0.58 -0.11 -0.55 8.34 8.72 1lo1A2 PHE 127 HA 0.12 -0.00 0.31 -0.75 4.62 4.30 1lo1A2 PHE 127 HB2 0.22 0.01 0.08 -0.04 3.15 3.42 1lo1A2 PHE 127 HB3 0.13 0.05 0.14 -0.04 3.06 3.34 1lo1A2 PHE 127 HD2 -0.44 -0.03 -0.10 -0.04 7.28 6.67 1lo1A2 PHE 127 HE2 -0.51 0.03 -0.14 -0.04 7.38 6.72 1lo1A2 PHE 127 HZ -0.16 -0.04 -0.64 -0.04 7.32 6.43 1lo1A2 LYS 128 H 0.30 0.68 -0.04 -0.55 8.42 8.81 1lo1A2 LYS 128 HA 0.05 -0.03 0.42 -0.75 4.32 4.00 1lo1A2 LYS 128 HB2 0.39 -0.01 0.05 -0.04 1.87 2.27 1lo1A2 LYS 128 HB3 0.16 0.12 0.14 -0.04 1.79 2.17 1lo1A2 LYS 128 HG2 0.08 0.03 -0.19 -0.04 1.46 1.34 1lo1A2 LYS 128 HG3 0.21 -0.05 -0.01 -0.04 1.46 1.57 1lo1A2 LYS 128 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.68 1lo1A2 LYS 128 HD3 0.14 -0.05 -0.08 -0.04 1.68 1.65 1lo1A2 LYS 128 HE2 0.09 0.10 0.06 -0.04 2.99 3.20 1lo1A2 LYS 128 HE3 0.06 0.02 -0.04 -0.04 2.99 2.98 1lo1A2 ARG 129 H 0.01 0.61 -0.11 -0.55 8.46 8.42 1lo1A2 ARG 129 HA -0.06 -0.03 0.42 -0.75 4.34 3.91 1lo1A2 ARG 129 HB2 -0.08 0.14 0.20 -0.04 1.90 2.11 1lo1A2 ARG 129 HB3 -0.07 -0.04 -0.03 -0.04 1.80 1.61 1lo1A2 ARG 129 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 1lo1A2 ARG 129 HG3 0.03 0.05 0.09 -0.04 1.67 1.80 1lo1A2 ARG 129 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 1lo1A2 ARG 129 HD3 0.08 -0.02 -0.12 -0.04 3.22 3.13 1lo1A2 THR 130 H -0.33 0.60 -0.16 -0.55 8.28 7.84 1lo1A2 THR 130 HA -0.45 -0.05 0.25 -0.75 4.39 3.38 1lo1A2 THR 130 HB -0.78 0.12 0.15 -0.04 4.32 3.78 1lo1A2 THR 130 HG23 -1.35 -0.02 -0.09 -0.04 1.22 -0.28 1lo1A2 ILE 131 H -0.35 0.45 -0.15 -0.55 8.25 7.64 1lo1A2 ILE 131 HA -0.26 0.06 0.42 -0.75 4.18 3.65 1lo1A2 ILE 131 HB -0.24 0.04 0.19 -0.04 1.89 1.84 1lo1A2 ILE 131 HG12 -0.14 -0.02 0.03 -0.04 1.49 1.32 1lo1A2 ILE 131 HG13 -0.42 0.01 0.05 -0.04 1.21 0.81 1lo1A2 ILE 131 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.74 1lo1A2 ILE 131 HD13 -0.59 0.00 0.00 -0.04 0.88 0.26 1lo1A2 GLN 132 H -0.13 0.53 0.10 -0.55 8.47 8.42 1lo1A2 GLN 132 HA -0.06 0.03 0.31 -0.75 4.36 3.89 1lo1A2 GLN 132 HB2 -0.04 0.04 0.07 -0.04 2.15 2.18 1lo1A2 GLN 132 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 1lo1A2 GLN 132 HG2 -0.00 0.00 0.02 -0.04 2.40 2.37 1lo1A2 GLN 132 HG3 -0.01 0.06 0.09 -0.04 2.39 2.49 1lo1A2 GLN 132 HE21 0.01 0.05 -0.01 -0.04 6.97 6.99 1lo1A2 GLN 132 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 1lo1A2 GLY 133 H -0.13 0.54 -0.19 -0.55 8.43 8.11 1lo1A2 GLY 133 HA2 -0.08 0.02 0.47 -0.51 4.01 3.91 1lo1A2 GLY 133 HA3 -0.12 -0.01 0.27 -0.51 4.01 3.65 1lo1A2 ASN 134 H -0.16 0.35 -0.52 -0.55 8.53 7.65 1lo1A2 ASN 134 HA -0.21 0.10 0.39 -0.75 4.76 4.29 1lo1A2 ASN 134 HB2 -0.12 -0.09 0.17 -0.04 2.88 2.81 1lo1A2 ASN 134 HB3 -0.11 0.04 0.09 -0.04 2.79 2.77 1lo1A2 ASN 134 HD21 -0.11 -0.03 0.22 -0.04 7.03 7.06 1lo1A2 ASN 134 HD22 -0.08 -0.08 0.04 -0.04 7.74 7.59 1lo1A2 ILE 135 H -0.33 0.49 -0.00 -0.55 8.25 7.86 1lo1A2 ILE 135 HA -0.28 0.08 0.46 -0.75 4.18 3.69 1lo1A2 ILE 135 HB -0.67 -0.08 -0.01 -0.04 1.89 1.09 1lo1A2 ILE 135 HG12 -0.25 0.12 -0.11 -0.04 1.49 1.21 1lo1A2 ILE 135 HG13 -0.19 -0.10 -0.17 -0.04 1.21 0.71 1lo1A2 ILE 135 HG23 -0.42 -0.00 -0.03 -0.04 0.93 0.43 1lo1A2 ILE 135 HD13 -0.12 0.03 -0.09 -0.04 0.88 0.66 1lo1A2 GLU 136 H -0.37 0.24 0.22 -0.55 8.60 8.14 1lo1A2 GLU 136 HA -0.42 0.11 0.65 -0.75 4.29 3.89 1lo1A2 GLU 136 HB2 -0.14 -0.01 0.07 -0.04 2.09 1.97 1lo1A2 GLU 136 HB3 -0.11 -0.01 0.10 -0.04 1.99 1.92 1lo1A2 GLU 136 HG2 -0.17 0.03 -0.00 -0.04 2.34 2.16 1lo1A2 GLU 136 HG3 -0.18 0.14 -0.30 -0.04 2.34 1.96 1lo1A2 TYR 137 H -0.05 0.20 0.15 -0.55 8.29 8.04 1lo1A2 TYR 137 HA -0.00 0.21 0.76 -0.75 4.56 4.77 1lo1A2 TYR 137 HB2 0.03 0.02 -0.03 -0.04 3.06 3.03 1lo1A2 TYR 137 HB3 0.06 -0.24 0.16 -0.04 2.98 2.92 1lo1A2 TYR 137 HD2 0.00 0.04 -0.14 -0.04 7.15 7.02 1lo1A2 TYR 137 HE2 -0.27 0.03 -0.09 -0.04 6.85 6.47 1lo1A2 SER 138 H 0.17 0.17 0.29 -0.55 8.46 8.55 1lo1A2 SER 138 HA 0.08 0.19 0.66 -0.75 4.49 4.66 1lo1A2 SER 138 HB2 0.04 0.06 0.09 -0.04 3.95 4.11 1lo1A2 SER 138 HB3 0.05 0.15 -0.06 -0.04 3.93 4.03 1lo1A2 CYS 139 H 0.04 0.47 0.23 -0.55 8.50 8.69 1lo1A2 CYS 139 HA 0.02 0.14 0.61 -0.75 4.58 4.60 1lo1A2 CYS 139 HB2 0.04 -0.07 0.03 -0.04 2.97 2.92 1lo1A2 CYS 139 HB3 0.03 0.22 0.01 -0.04 2.97 3.19 1lo1A2 PRO 140 HA 0.01 0.18 0.69 -0.51 4.44 4.81 1lo1A2 PRO 140 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1lo1A2 PRO 140 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1lo1A2 PRO 140 HG2 0.00 -0.04 0.04 -0.04 2.03 2.00 1lo1A2 PRO 140 HG3 0.00 0.13 0.07 -0.04 2.03 2.20 1lo1A2 PRO 140 HD2 0.01 -0.03 0.22 -0.04 3.68 3.85 1lo1A2 PRO 140 HD3 0.01 0.22 0.10 -0.04 3.65 3.94 1lo1A2 ALA 141 H 0.01 -0.11 -0.25 -0.55 8.40 7.50 1lo1A2 ALA 141 HA 0.01 0.29 0.70 -0.75 4.34 4.58 1lo1A2 ALA 141 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1lo1A2 THR 142 H 0.01 0.16 0.08 -0.55 8.28 7.98 1lo1A2 THR 142 HA 0.01 0.19 0.14 -0.75 4.39 3.98 1lo1A2 THR 142 HB 0.01 -0.15 -0.15 -0.04 4.32 3.99 1lo1A2 THR 142 HG23 0.01 0.05 0.01 -0.04 1.22 1.24 1lo1A2 ASN 143 H 0.02 -0.03 -0.41 -0.55 8.53 7.56 1lo1A2 ASN 143 HA 0.04 -0.16 0.20 -0.75 4.76 4.09 1lo1A2 ASN 143 HB2 0.06 -0.07 0.10 -0.04 2.88 2.92 1lo1A2 ASN 143 HB3 0.04 0.03 -0.02 -0.04 2.79 2.80 1lo1A2 ASN 143 HD21 0.04 -0.08 0.01 -0.04 7.03 6.96 1lo1A2 ASN 143 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1lo1A2 GLU 144 H 0.02 -0.08 -0.61 -0.55 8.60 7.38 1lo1A2 GLU 144 HA 0.03 0.13 0.32 -0.75 4.29 4.02 1lo1A2 GLU 144 HB2 0.02 -0.00 -0.03 -0.04 2.09 2.03 1lo1A2 GLU 144 HB3 0.01 0.02 0.09 -0.04 1.99 2.08 1lo1A2 GLU 144 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 1lo1A2 GLU 144 HG3 0.03 0.06 -0.33 -0.04 2.34 2.06 1lo1A2 CYS 145 H 0.02 -0.02 -0.08 -0.55 8.50 7.87 1lo1A2 CYS 145 HA 0.00 0.07 0.65 -0.75 4.58 4.55 1lo1A2 CYS 145 HB2 0.00 -0.07 -0.01 -0.04 2.97 2.85 1lo1A2 CYS 145 HB3 -0.00 0.20 0.01 -0.04 2.97 3.14 1lo1A2 GLU 146 H -0.00 0.06 0.13 -0.55 8.60 8.25 1lo1A2 GLU 146 HA -0.00 0.15 0.61 -0.75 4.29 4.30 1lo1A2 GLU 146 HB2 -0.01 0.09 0.04 -0.04 2.09 2.17 1lo1A2 GLU 146 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1lo1A2 GLU 146 HG2 -0.00 -0.08 0.10 -0.04 2.34 2.31 1lo1A2 GLU 146 HG3 -0.01 -0.04 -0.16 -0.04 2.34 2.09 1lo1A2 ILE 147 H -0.01 0.29 0.14 -0.55 8.25 8.12 1lo1A2 ILE 147 HA -0.02 -0.01 0.68 -0.75 4.18 4.08 1lo1A2 ILE 147 HB -0.02 0.28 0.08 -0.04 1.89 2.19 1lo1A2 ILE 147 HG12 -0.01 0.09 -0.20 -0.04 1.49 1.34 1lo1A2 ILE 147 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.01 1lo1A2 ILE 147 HG23 -0.05 -0.05 -0.19 -0.04 0.93 0.60 1lo1A2 ILE 147 HD13 -0.03 -0.02 -0.46 -0.04 0.88 0.33 1lo1A2 THR 148 H -0.03 0.07 0.14 -0.55 8.28 7.92 1lo1A2 THR 148 HA -0.02 0.51 0.50 -0.75 4.39 4.63 1lo1A2 THR 148 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 1lo1A2 THR 148 HG23 -0.01 0.06 -0.13 -0.04 1.22 1.10 1lo1A2 LYS 149 H -0.02 0.30 0.01 -0.55 8.42 8.17 1lo1A2 LYS 149 HA -0.03 0.03 0.41 -0.75 4.32 3.98 1lo1A2 LYS 149 HB2 -0.01 0.12 0.05 -0.04 1.87 1.99 1lo1A2 LYS 149 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.80 1lo1A2 LYS 149 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.44 1lo1A2 LYS 149 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 1lo1A2 LYS 149 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1lo1A2 LYS 149 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1lo1A2 LYS 149 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 1lo1A2 LYS 149 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 1lo1A2 ARG 150 H -0.02 0.05 -0.20 -0.55 8.46 7.74 1lo1A2 ARG 150 HA -0.02 0.15 0.52 -0.75 4.34 4.24 1lo1A2 ARG 150 HB2 -0.01 0.04 0.07 -0.04 1.90 1.95 1lo1A2 ARG 150 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 1lo1A2 ARG 150 HG2 -0.02 0.01 -0.22 -0.04 1.67 1.40 1lo1A2 ARG 150 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.64 1lo1A2 ARG 150 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1lo1A2 ARG 150 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1lo1A2 ARG 151 H -0.02 0.03 -0.11 -0.55 8.46 7.80 1lo1A2 ARG 151 HA -0.03 0.07 0.22 -0.75 4.34 3.85 1lo1A2 ARG 151 HB2 -0.02 -0.20 0.13 -0.04 1.90 1.76 1lo1A2 ARG 151 HB3 -0.02 0.12 0.11 -0.04 1.80 1.96 1lo1A2 ARG 151 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 1lo1A2 ARG 151 HG3 -0.01 0.12 -0.02 -0.04 1.67 1.71 1lo1A2 ARG 151 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1lo1A2 ARG 151 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1lo1A2 ARG 152 H -0.05 0.37 -0.46 -0.55 8.46 7.76 1lo1A2 ARG 152 HA -0.10 -0.03 0.37 -0.75 4.34 3.83 1lo1A2 ARG 152 HB2 -0.07 0.08 0.06 -0.04 1.90 1.93 1lo1A2 ARG 152 HB3 -0.07 0.14 0.03 -0.04 1.80 1.86 1lo1A2 ARG 152 HG2 -0.15 0.05 -0.21 -0.04 1.67 1.32 1lo1A2 ARG 152 HG3 -0.15 -0.07 -0.04 -0.04 1.67 1.36 1lo1A2 ARG 152 HD2 -0.06 -0.08 -0.03 -0.04 3.22 3.02 1lo1A2 ARG 152 HD3 -0.06 0.08 -0.01 -0.04 3.22 3.18 1lo1A2 LYS 153 H -0.06 0.35 -0.17 -0.55 8.42 7.98 1lo1A2 LYS 153 HA -0.10 0.17 0.45 -0.75 4.32 4.09 1lo1A2 LYS 153 HB2 -0.04 0.05 0.06 -0.04 1.87 1.89 1lo1A2 LYS 153 HB3 -0.05 0.01 0.10 -0.04 1.79 1.81 1lo1A2 LYS 153 HG2 -0.08 0.02 -0.05 -0.04 1.46 1.30 1lo1A2 LYS 153 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.28 1lo1A2 LYS 153 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1lo1A2 LYS 153 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1lo1A2 LYS 153 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1lo1A2 LYS 153 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1lo1A2 SER 154 H -0.05 0.31 -0.31 -0.55 8.46 7.87 1lo1A2 SER 154 HA -0.03 0.05 0.58 -0.75 4.49 4.34 1lo1A2 SER 154 HB2 -0.03 0.07 0.13 -0.04 3.95 4.07 1lo1A2 SER 154 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 1lo1A2 CYS 155 H -0.06 0.33 -0.11 -0.55 8.50 8.10 1lo1A2 CYS 155 HA -0.03 0.19 0.77 -0.75 4.58 4.76 1lo1A2 CYS 155 HB2 -0.03 0.05 -0.03 -0.04 2.97 2.92 1lo1A2 CYS 155 HB3 -0.01 -0.22 0.18 -0.04 2.97 2.89 1lo1A2 GLN 156 H -0.05 0.05 0.27 -0.55 8.47 8.20 1lo1A2 GLN 156 HA -0.24 0.21 0.63 -0.75 4.36 4.22 1lo1A2 GLN 156 HB2 -0.33 -0.07 0.16 -0.04 2.15 1.86 1lo1A2 GLN 156 HB3 -1.35 0.03 0.03 -0.04 2.02 0.69 1lo1A2 GLN 156 HG2 -0.20 0.03 0.04 -0.04 2.40 2.23 1lo1A2 GLN 156 HG3 -0.15 0.07 -0.34 -0.04 2.39 1.93 1lo1A2 GLN 156 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.99 1lo1A2 GLN 156 HE22 0.14 0.03 -0.02 -0.04 7.69 7.80 1lo1A2 ALA 157 H 0.04 0.25 0.25 -0.55 8.40 8.40 1lo1A2 ALA 157 HA 0.32 0.14 0.39 -0.75 4.34 4.43 1lo1A2 ALA 157 HB3 0.14 0.01 -0.09 -0.04 1.41 1.43 1lo1A2 CYS 158 H 0.06 0.05 -0.09 -0.55 8.50 7.97 1lo1A2 CYS 158 HA 0.07 0.20 0.20 -0.75 4.58 4.30 1lo1A2 CYS 158 HB2 0.01 0.05 -0.13 -0.04 2.97 2.87 1lo1A2 CYS 158 HB3 0.02 0.25 -0.09 -0.04 2.97 3.11 1lo1A2 ARG 159 H 0.04 0.02 -0.67 -0.55 8.46 7.29 1lo1A2 ARG 159 HA 0.01 0.06 0.32 -0.75 4.34 3.97 1lo1A2 ARG 159 HB2 -0.17 0.07 -0.06 -0.04 1.90 1.71 1lo1A2 ARG 159 HB3 -0.14 0.11 0.05 -0.04 1.80 1.78 1lo1A2 ARG 159 HG2 -0.13 -0.07 -0.09 -0.04 1.67 1.33 1lo1A2 ARG 159 HG3 -0.17 -0.03 -0.02 -0.04 1.67 1.40 1lo1A2 ARG 159 HD2 -1.68 -0.02 -0.05 -0.04 3.22 1.44 1lo1A2 ARG 159 HD3 -0.48 -0.12 -0.06 -0.04 3.22 2.52 1lo1A2 PHE 160 H 0.44 0.55 -0.07 -0.55 8.34 8.71 1lo1A2 PHE 160 HA 0.40 -0.01 0.40 -0.75 4.62 4.66 1lo1A2 PHE 160 HB2 0.38 0.01 0.07 -0.04 3.15 3.56 1lo1A2 PHE 160 HB3 0.26 0.08 0.11 -0.04 3.06 3.47 1lo1A2 PHE 160 HD2 0.06 -0.02 -0.06 -0.04 7.28 7.22 1lo1A2 PHE 160 HE2 -0.64 0.03 -0.01 -0.04 7.38 6.72 1lo1A2 PHE 160 HZ -0.36 0.01 -0.03 -0.04 7.32 6.90 1lo1A2 MET 161 H 0.24 0.61 -0.12 -0.55 8.47 8.65 1lo1A2 MET 161 HA 0.01 0.02 0.42 -0.75 4.52 4.22 1lo1A2 MET 161 HB2 0.13 0.06 0.05 -0.04 2.15 2.35 1lo1A2 MET 161 HB3 0.07 0.02 0.12 -0.04 2.03 2.20 1lo1A2 MET 161 HG2 0.05 -0.04 0.04 -0.04 2.63 2.65 1lo1A2 MET 161 HG3 0.06 0.10 0.03 -0.04 2.56 2.71 1lo1A2 MET 161 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1lo1A2 LYS 162 H 0.05 0.67 -0.12 -0.55 8.42 8.47 1lo1A2 LYS 162 HA -0.00 0.01 0.43 -0.75 4.32 4.00 1lo1A2 LYS 162 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 1lo1A2 LYS 162 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 1lo1A2 LYS 162 HG2 -0.01 -0.06 -0.14 -0.04 1.46 1.21 1lo1A2 LYS 162 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1lo1A2 LYS 162 HD2 -0.01 -0.14 0.10 -0.04 1.69 1.60 1lo1A2 LYS 162 HD3 -0.01 0.05 0.09 -0.04 1.68 1.76 1lo1A2 LYS 162 HE2 -0.02 0.06 0.08 -0.04 2.99 3.08 1lo1A2 LYS 162 HE3 -0.01 -0.11 0.07 -0.04 2.99 2.90 1lo1A2 ALA 163 H 0.05 0.53 -0.20 -0.55 8.40 8.23 1lo1A2 ALA 163 HA -0.05 -0.09 0.37 -0.75 4.34 3.82 1lo1A2 ALA 163 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1lo1A2 LEU 164 H -0.15 0.58 -0.05 -0.55 8.37 8.20 1lo1A2 LEU 164 HA -0.08 0.19 0.47 -0.75 4.35 4.18 1lo1A2 LEU 164 HB2 -0.16 0.15 0.20 -0.04 1.64 1.79 1lo1A2 LEU 164 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.45 1lo1A2 LEU 164 HG -0.32 0.02 0.08 -0.04 1.64 1.39 1lo1A2 LEU 164 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.61 1lo1A2 LEU 164 HD23 -0.02 -0.01 0.11 -0.04 0.89 0.93 1lo1A2 LYS 165 H -0.05 0.57 -0.11 -0.55 8.42 8.28 1lo1A2 LYS 165 HA -0.03 -0.03 0.31 -0.75 4.32 3.82 1lo1A2 LYS 165 HB2 -0.02 0.02 0.09 -0.04 1.87 1.93 1lo1A2 LYS 165 HB3 -0.02 0.04 0.17 -0.04 1.79 1.94 1lo1A2 LYS 165 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.27 1lo1A2 LYS 165 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1lo1A2 LYS 165 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1lo1A2 LYS 165 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1lo1A2 LYS 165 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1lo1A2 LYS 165 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 1lo1A2 VAL 166 H -0.04 0.68 -0.04 -0.55 8.24 8.29 1lo1A2 VAL 166 HA -0.02 0.02 0.42 -0.75 4.13 3.79 1lo1A2 VAL 166 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 1lo1A2 VAL 166 HG13 -0.02 0.05 -0.03 -0.04 0.97 0.93 1lo1A2 VAL 166 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.77 1lo1A2 GLY 167 H -0.07 0.33 -0.12 -0.55 8.43 8.02 1lo1A2 GLY 167 HA2 -0.05 0.10 0.04 -0.51 4.01 3.59 1lo1A2 GLY 167 HA3 -0.00 0.08 0.75 -0.51 4.01 4.33 1lo1A2 MET 168 H -0.14 0.56 0.14 -0.55 8.47 8.48 1lo1A2 MET 168 HA -0.10 0.32 0.83 -0.75 4.52 4.82 1lo1A2 MET 168 HB2 -0.70 -0.07 -0.06 -0.04 2.15 1.28 1lo1A2 MET 168 HB3 -1.45 -0.04 0.00 -0.04 2.03 0.50 1lo1A2 MET 168 HG2 -0.20 0.14 0.00 -0.04 2.63 2.54 1lo1A2 MET 168 HG3 -0.20 -0.01 0.01 -0.04 2.56 2.32 1lo1A2 MET 168 HE3 -0.13 0.03 -0.21 -0.04 2.10 1.75 1lo1A2 LEU 169 H 0.11 0.37 0.07 -0.55 8.37 8.38 1lo1A2 LEU 169 HA 0.01 0.13 0.50 -0.75 4.35 4.23 1lo1A2 LEU 169 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 1lo1A2 LEU 169 HB3 -0.06 -0.10 0.04 -0.04 1.64 1.49 1lo1A2 LEU 169 HG -0.51 0.22 0.05 -0.04 1.64 1.36 1lo1A2 LEU 169 HD13 -0.64 -0.01 -0.00 -0.04 0.93 0.24 1lo1A2 LEU 169 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.60 1lo1A2 LYS 170 H 0.10 0.24 0.17 -0.55 8.42 8.38 1lo1A2 LYS 170 HA 0.12 0.09 0.49 -0.75 4.32 4.26 1lo1A2 LYS 170 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1lo1A2 LYS 170 HB3 0.05 0.04 0.12 -0.04 1.79 1.96 1lo1A2 LYS 170 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 1lo1A2 LYS 170 HG3 0.03 -0.02 0.11 -0.04 1.46 1.53 1lo1A2 LYS 170 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 1lo1A2 LYS 170 HD3 0.03 -0.13 -0.07 -0.04 1.68 1.47 1lo1A2 LYS 170 HE2 0.03 0.03 -0.39 -0.04 2.99 2.62 1lo1A2 LYS 170 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1lo1A2 GLU 171 H 0.07 0.03 -0.39 -0.55 8.60 7.76 1lo1A2 GLU 171 HA 0.07 0.11 0.39 -0.75 4.29 4.10 1lo1A2 GLU 171 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1lo1A2 GLU 171 HB3 0.07 0.01 -0.09 -0.04 1.99 1.94 1lo1A2 GLU 171 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1lo1A2 GLU 171 HG3 0.08 0.03 -0.02 -0.04 2.34 2.39 1lo1A2 GLY 172 H 0.22 0.41 -0.51 -0.55 8.43 8.00 1lo1A2 GLY 172 HA2 0.31 0.01 0.18 -0.51 4.01 4.00 1lo1A2 GLY 172 HA3 0.46 -0.00 0.20 -0.51 4.01 4.16 1lo1A2 VAL 173 H 0.16 0.21 -0.23 -0.55 8.24 7.84 1lo1A2 VAL 173 HA 0.29 -0.05 0.56 -0.75 4.13 4.19 1lo1A2 VAL 173 HB 0.02 0.14 0.07 -0.04 2.12 2.31 1lo1A2 VAL 173 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 1lo1A2 VAL 173 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.84 1lo1A2 ARG 174 H 0.13 0.08 0.17 -0.55 8.46 8.28 1lo1A2 ARG 174 HA 0.08 0.17 0.64 -0.75 4.34 4.47 1lo1A2 ARG 174 HB2 0.07 -0.06 0.21 -0.04 1.90 2.07 1lo1A2 ARG 174 HB3 0.05 -0.11 0.06 -0.04 1.80 1.76 1lo1A2 ARG 174 HG2 0.08 0.08 0.04 -0.04 1.67 1.83 1lo1A2 ARG 174 HG3 0.09 0.10 0.14 -0.04 1.67 1.96 1lo1A2 ARG 174 HD2 0.05 -0.02 0.07 -0.04 3.22 3.28 1lo1A2 ARG 174 HD3 0.04 -0.06 0.02 -0.04 3.22 3.19 1lo1A2 LEU 175 H 0.04 0.28 0.18 -0.55 8.37 8.32 1lo1A2 LEU 175 HA 0.02 0.13 0.45 -0.75 4.35 4.20 1lo1A2 LEU 175 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 1lo1A2 LEU 175 HB3 0.02 -0.04 0.09 -0.04 1.64 1.66 1lo1A2 LEU 175 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 1lo1A2 LEU 175 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1lo1A2 LEU 175 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1lo1A2 ASP 176 H 0.03 0.04 -0.20 -0.55 8.40 7.71 1lo1A2 ASP 176 HA 0.02 0.10 0.39 -0.75 4.63 4.38 1lo1A2 ASP 176 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1lo1A2 ASP 176 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 1lo1A2 ARG 177 H 0.03 0.23 -0.68 -0.55 8.46 7.49 1lo1A2 ARG 177 HA 0.04 0.00 0.26 -0.75 4.34 3.88 1lo1A2 ARG 177 HB2 0.02 0.14 -0.12 -0.04 1.90 1.89 1lo1A2 ARG 177 HB3 0.01 0.06 -0.06 -0.04 1.80 1.78 1lo1A2 ARG 177 HG2 0.02 -0.07 0.00 -0.04 1.67 1.59 1lo1A2 ARG 177 HG3 0.03 -0.03 -0.00 -0.04 1.67 1.62 1lo1A2 ARG 177 HD2 0.01 0.06 -0.00 -0.04 3.22 3.24 1lo1A2 ARG 177 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1lo1A2 VAL 178 H 0.03 0.13 -0.05 -0.55 8.24 7.80 1lo1A2 VAL 178 HA 0.02 0.14 0.76 -0.75 4.13 4.29 1lo1A2 VAL 178 HB 0.02 0.04 0.01 -0.04 2.12 2.14 1lo1A2 VAL 178 HG13 0.02 0.05 -0.15 -0.04 0.97 0.85 1lo1A2 VAL 178 HG23 0.03 -0.03 -0.09 -0.04 0.95 0.82 1lo1A2 ARG 179 H 0.02 0.14 0.08 -0.55 8.46 8.15 1lo1A2 ARG 179 HA 0.03 0.02 0.28 -0.75 4.34 3.91 1lo1A2 ARG 179 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 1lo1A2 ARG 179 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 1lo1A2 ARG 179 HG2 0.01 -0.11 0.08 -0.04 1.67 1.62 1lo1A2 ARG 179 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1lo1A2 ARG 179 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1lo1A2 ARG 179 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1lo1A2 GLY 180 H 0.02 0.09 0.17 -0.55 8.43 8.16 1lo1A2 GLY 180 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1lo1A2 GLY 180 HA3 0.01 0.08 0.29 -0.51 4.01 3.87 1lo1A2 GLY 181 H 0.02 0.06 -0.06 -0.55 8.43 7.91 1lo1A2 GLY 181 HA2 0.02 0.14 0.29 -0.51 4.01 3.95 1lo1A2 GLY 181 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1lo1A2 ARG 182 H 0.00 0.56 0.15 -0.55 8.46 8.62 1lo1A2 ARG 182 HA -0.02 -0.04 0.27 -0.75 4.34 3.79 1lo1A2 ARG 182 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.90 1lo1A2 ARG 182 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.81 1lo1A2 ARG 182 HG2 -0.00 0.09 0.13 -0.04 1.67 1.84 1lo1A2 ARG 182 HG3 -0.01 0.00 -0.11 -0.04 1.67 1.51 1lo1A2 ARG 182 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1lo1A2 ARG 182 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1lo1A2 GLN 183 H -0.05 0.22 0.25 -0.55 8.47 8.35 1lo1A2 GLN 183 HA -0.01 0.11 0.63 -0.75 4.36 4.34 1lo1A2 GLN 183 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 1lo1A2 GLN 183 HB3 0.03 0.21 -0.23 -0.04 2.02 1.99 1lo1A2 GLN 183 HG2 -0.02 -0.09 -0.03 -0.04 2.40 2.22 1lo1A2 GLN 183 HG3 -0.09 -0.10 -0.21 -0.04 2.39 1.94 1lo1A2 GLN 183 HE21 0.07 0.39 0.08 -0.04 6.97 7.47 1lo1A2 GLN 183 HE22 0.16 0.44 0.14 -0.04 7.69 8.38 1lo1A2 LYS 184 H -0.02 0.34 0.17 -0.55 8.42 8.35 1lo1A2 LYS 184 HA -0.22 0.03 0.44 -0.75 4.32 3.82 1lo1A2 LYS 184 HB2 -0.07 0.05 0.16 -0.04 1.87 1.97 1lo1A2 LYS 184 HB3 -0.08 0.02 0.04 -0.04 1.79 1.73 1lo1A2 LYS 184 HG2 -0.00 0.13 -0.08 -0.04 1.46 1.46 1lo1A2 LYS 184 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1lo1A2 LYS 184 HD2 -0.00 -0.05 0.09 -0.04 1.69 1.69 1lo1A2 LYS 184 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1lo1A2 LYS 184 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.86 1lo1A2 LYS 184 HE3 -0.04 -0.05 -0.34 -0.04 2.99 2.52 1lo1A2 TYR 185 H -0.19 0.12 0.11 -0.55 8.29 7.78 1lo1A2 TYR 185 HA 0.03 0.13 0.71 -0.75 4.56 4.68 1lo1A2 TYR 185 HB2 0.04 0.16 0.07 -0.04 3.06 3.28 1lo1A2 TYR 185 HB3 0.03 -0.06 0.17 -0.04 2.98 3.08 1lo1A2 TYR 185 HD2 0.05 0.08 -0.03 -0.04 7.15 7.21 1lo1A2 TYR 185 HE2 0.05 0.16 -0.03 -0.04 6.85 6.98 1lo1A2 LYS 186 H 0.16 0.12 0.05 -0.55 8.42 8.19 1lo1A2 LYS 186 HA 0.06 0.14 0.40 -0.75 4.32 4.16 1lo1A2 LYS 186 HB2 0.06 0.01 0.10 -0.04 1.87 1.99 1lo1A2 LYS 186 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 1lo1A2 LYS 186 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 1lo1A2 LYS 186 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1lo1A2 LYS 186 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.67 1lo1A2 LYS 186 HD3 0.04 -0.00 0.06 -0.04 1.68 1.73 1lo1A2 LYS 186 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1lo1A2 LYS 186 HE3 0.02 0.01 0.01 -0.04 2.99 2.99