============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 8 0.900 29.449 -2.518 23.327 -99.200 -91.000 PHE 23 1.000 23.581 2.331 48.385 -99.200 -91.000 PHE 25 1.000 25.778 -1.768 44.903 -99.200 -91.000 TYR 32 0.840 25.547 -1.965 27.668 -99.200 -91.000 HIS 35 0.900 14.811 0.013 29.834 -99.200 -91.000 TYR 55 0.840 25.410 -7.389 47.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m8vH1 GLU 103 HA -0.00 0.01 0.19 -0.75 4.29 3.73 1m8vH1 GLU 103 HB2 -0.00 0.03 0.04 -0.04 2.09 2.12 1m8vH1 GLU 103 HB3 -0.00 -0.09 0.10 -0.04 1.99 1.95 1m8vH1 GLU 103 HG2 -0.01 -0.03 -0.32 -0.04 2.34 1.94 1m8vH1 GLU 103 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.19 1m8vH1 ARG 104 H -0.01 0.07 0.11 -0.55 8.46 8.08 1m8vH1 ARG 104 HA -0.01 0.18 0.57 -0.75 4.34 4.33 1m8vH1 ARG 104 HB2 -0.01 -0.18 0.05 -0.04 1.90 1.72 1m8vH1 ARG 104 HB3 -0.01 0.05 0.14 -0.04 1.80 1.94 1m8vH1 ARG 104 HG2 -0.01 0.05 0.02 -0.04 1.67 1.69 1m8vH1 ARG 104 HG3 -0.01 0.01 0.10 -0.04 1.67 1.74 1m8vH1 ARG 104 HD2 -0.01 0.03 0.04 -0.04 3.22 3.23 1m8vH1 ARG 104 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 1m8vH1 PRO 105 HA -0.03 0.13 0.41 -0.51 4.44 4.44 1m8vH1 PRO 105 HB2 -0.02 -0.08 0.15 -0.04 2.28 2.29 1m8vH1 PRO 105 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1m8vH1 PRO 105 HG2 -0.01 0.06 0.12 -0.04 2.03 2.15 1m8vH1 PRO 105 HG3 -0.01 0.11 0.14 -0.04 2.03 2.22 1m8vH1 PRO 105 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 1m8vH1 PRO 105 HD3 -0.01 0.21 0.26 -0.04 3.65 4.07 1m8vH1 LEU 106 H -0.02 0.12 -0.11 -0.55 8.37 7.81 1m8vH1 LEU 106 HA -0.11 0.08 0.41 -0.75 4.35 3.97 1m8vH1 LEU 106 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.61 1m8vH1 LEU 106 HB3 0.02 0.03 -0.02 -0.04 1.64 1.64 1m8vH1 LEU 106 HG -0.00 -0.03 0.01 -0.04 1.64 1.58 1m8vH1 LEU 106 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 1m8vH1 LEU 106 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 1m8vH1 ASP 107 H -0.02 0.10 -0.32 -0.55 8.40 7.62 1m8vH1 ASP 107 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1m8vH1 ASP 107 HB2 -0.01 0.20 0.11 -0.04 2.71 2.97 1m8vH1 ASP 107 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 1m8vH1 VAL 108 H -0.02 0.60 -0.19 -0.55 8.24 8.07 1m8vH1 VAL 108 HA -0.01 0.05 0.35 -0.75 4.13 3.76 1m8vH1 VAL 108 HB -0.03 0.10 0.08 -0.04 2.12 2.23 1m8vH1 VAL 108 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 1m8vH1 VAL 108 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1m8vH1 ILE 109 H -0.09 0.61 -0.02 -0.55 8.25 8.20 1m8vH1 ILE 109 HA -0.13 0.04 0.35 -0.75 4.18 3.68 1m8vH1 ILE 109 HB -0.32 -0.04 0.03 -0.04 1.89 1.53 1m8vH1 ILE 109 HG12 -0.10 -0.02 -0.04 -0.04 1.49 1.29 1m8vH1 ILE 109 HG13 -0.09 0.36 0.08 -0.04 1.21 1.52 1m8vH1 ILE 109 HG23 -0.46 -0.02 -0.12 -0.04 0.93 0.29 1m8vH1 ILE 109 HD13 -0.08 -0.04 -0.10 -0.04 0.88 0.62 1m8vH1 HIS 110 H -0.04 0.59 -0.37 -0.55 8.41 8.05 1m8vH1 HIS 110 HA -0.08 0.01 0.54 -0.75 4.63 4.34 1m8vH1 HIS 110 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 1m8vH1 HIS 110 HB3 -0.02 0.10 0.13 -0.04 3.20 3.37 1m8vH1 HIS 110 HD2 0.03 0.04 -0.18 -0.04 6.97 6.81 1m8vH1 HIS 110 HE1 0.08 -0.03 -0.00 -0.04 7.75 7.75 1m8vH1 ARG 111 H 0.02 0.51 -0.11 -0.55 8.46 8.33 1m8vH1 ARG 111 HA 0.01 0.04 0.53 -0.75 4.34 4.16 1m8vH1 ARG 111 HB2 0.00 0.09 0.09 -0.04 1.90 2.04 1m8vH1 ARG 111 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 1m8vH1 ARG 111 HG2 0.07 -0.10 0.03 -0.04 1.67 1.64 1m8vH1 ARG 111 HG3 0.06 0.49 0.15 -0.04 1.67 2.33 1m8vH1 ARG 111 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.14 1m8vH1 ARG 111 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 1m8vH1 SER 112 H -0.06 0.22 -0.51 -0.55 8.46 7.56 1m8vH1 SER 112 HA -0.03 0.12 0.61 -0.75 4.49 4.44 1m8vH1 SER 112 HB2 -0.06 0.07 -0.04 -0.04 3.95 3.88 1m8vH1 SER 112 HB3 -0.02 -0.11 0.00 -0.04 3.93 3.75 1m8vH1 LEU 113 H -0.10 0.24 -0.51 -0.55 8.37 7.45 1m8vH1 LEU 113 HA -0.02 -0.03 0.32 -0.75 4.35 3.87 1m8vH1 LEU 113 HB2 -0.16 0.17 0.08 -0.04 1.64 1.70 1m8vH1 LEU 113 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.44 1m8vH1 LEU 113 HG -0.01 0.03 0.02 -0.04 1.64 1.63 1m8vH1 LEU 113 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.70 1m8vH1 LEU 113 HD23 0.05 -0.03 -0.24 -0.04 0.89 0.63 1m8vH1 ASP 114 H -0.00 0.88 0.46 -0.55 8.40 9.19 1m8vH1 ASP 114 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 1m8vH1 ASP 114 HB2 -0.01 0.25 0.05 -0.04 2.71 2.96 1m8vH1 ASP 114 HB3 -0.00 -0.09 0.20 -0.04 2.70 2.77 1m8vH1 LYS 115 H -0.01 0.47 -0.17 -0.55 8.42 8.16 1m8vH1 LYS 115 HA 0.00 0.12 0.91 -0.75 4.32 4.60 1m8vH1 LYS 115 HB2 -0.01 0.21 0.07 -0.04 1.87 2.10 1m8vH1 LYS 115 HB3 -0.00 -0.14 0.12 -0.04 1.79 1.73 1m8vH1 LYS 115 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 1m8vH1 LYS 115 HG3 -0.01 0.25 -0.30 -0.04 1.46 1.36 1m8vH1 LYS 115 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 1m8vH1 LYS 115 HD3 -0.00 -0.11 0.01 -0.04 1.68 1.53 1m8vH1 LYS 115 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 1m8vH1 LYS 115 HE3 -0.00 -0.09 -0.00 -0.04 2.99 2.85 1m8vH1 ASP 116 H 0.01 0.12 0.18 -0.55 8.40 8.16 1m8vH1 ASP 116 HA 0.02 0.20 0.64 -0.75 4.63 4.73 1m8vH1 ASP 116 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1m8vH1 ASP 116 HB3 0.02 0.01 -0.01 -0.04 2.70 2.67 1m8vH1 VAL 117 H 0.03 0.84 0.51 -0.55 8.24 9.06 1m8vH1 VAL 117 HA 0.02 0.10 1.11 -0.75 4.13 4.60 1m8vH1 VAL 117 HB 0.01 -0.00 -0.08 -0.04 2.12 2.01 1m8vH1 VAL 117 HG13 -0.00 0.00 -0.26 -0.04 0.97 0.67 1m8vH1 VAL 117 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 1m8vH1 LEU 118 H 0.02 0.74 0.36 -0.55 8.37 8.95 1m8vH1 LEU 118 HA 0.06 0.19 1.03 -0.75 4.35 4.89 1m8vH1 LEU 118 HB2 0.03 0.00 0.00 -0.04 1.64 1.64 1m8vH1 LEU 118 HB3 0.03 -0.02 0.19 -0.04 1.64 1.80 1m8vH1 LEU 118 HG 0.04 -0.03 -0.31 -0.04 1.64 1.29 1m8vH1 LEU 118 HD13 0.05 0.02 -0.11 -0.04 0.93 0.84 1m8vH1 LEU 118 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1m8vH1 VAL 119 H 0.12 0.99 0.40 -0.55 8.24 9.20 1m8vH1 VAL 119 HA 0.06 0.22 1.10 -0.75 4.13 4.75 1m8vH1 VAL 119 HB 0.20 -0.06 0.20 -0.04 2.12 2.42 1m8vH1 VAL 119 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 1m8vH1 VAL 119 HG23 0.05 0.00 -0.18 -0.04 0.95 0.79 1m8vH1 ILE 120 H 0.04 0.77 0.33 -0.55 8.25 8.84 1m8vH1 ILE 120 HA 0.04 0.11 0.90 -0.75 4.18 4.47 1m8vH1 ILE 120 HB 0.01 -0.09 0.22 -0.04 1.89 1.98 1m8vH1 ILE 120 HG12 0.02 0.00 -0.12 -0.04 1.49 1.36 1m8vH1 ILE 120 HG13 0.03 -0.04 -0.21 -0.04 1.21 0.95 1m8vH1 ILE 120 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.80 1m8vH1 ILE 120 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1m8vH1 LEU 121 H -0.03 0.56 0.44 -0.55 8.37 8.80 1m8vH1 LEU 121 HA -0.05 0.05 0.85 -0.75 4.35 4.46 1m8vH1 LEU 121 HB2 -0.44 0.14 0.03 -0.04 1.64 1.34 1m8vH1 LEU 121 HB3 -0.29 -0.10 0.02 -0.04 1.64 1.22 1m8vH1 LEU 121 HG 0.23 -0.00 -0.14 -0.04 1.64 1.68 1m8vH1 LEU 121 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.88 1m8vH1 LEU 121 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.55 1m8vH1 LYS 122 H -0.08 0.66 0.24 -0.55 8.42 8.69 1m8vH1 LYS 122 HA -0.06 0.02 0.37 -0.75 4.32 3.90 1m8vH1 LYS 122 HB2 -0.07 -0.12 0.15 -0.04 1.87 1.79 1m8vH1 LYS 122 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 1m8vH1 LYS 122 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1m8vH1 LYS 122 HG3 -0.04 0.10 -0.43 -0.04 1.46 1.05 1m8vH1 LYS 122 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.65 1m8vH1 LYS 122 HD3 -0.02 -0.09 0.00 -0.04 1.68 1.53 1m8vH1 LYS 122 HE2 -0.01 0.19 -0.15 -0.04 2.99 2.98 1m8vH1 LYS 122 HE3 -0.01 0.60 -0.05 -0.04 2.99 3.49 1m8vH1 LYS 123 H -0.19 -0.01 -0.11 -0.55 8.42 7.55 1m8vH1 LYS 123 HA -0.09 0.07 0.34 -0.75 4.32 3.88 1m8vH1 LYS 123 HB2 -0.49 -0.00 -0.02 -0.04 1.87 1.32 1m8vH1 LYS 123 HB3 -0.12 -0.16 0.16 -0.04 1.79 1.62 1m8vH1 LYS 123 HG2 -0.09 -0.01 0.06 -0.04 1.46 1.38 1m8vH1 LYS 123 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.39 1m8vH1 LYS 123 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1m8vH1 LYS 123 HD3 0.00 -0.02 0.04 -0.04 1.68 1.67 1m8vH1 LYS 123 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1m8vH1 LYS 123 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1m8vH1 GLY 124 H -0.04 0.07 0.08 -0.55 8.43 7.99 1m8vH1 GLY 124 HA2 -0.02 0.18 0.46 -0.51 4.01 4.13 1m8vH1 GLY 124 HA3 0.07 -0.04 0.44 -0.51 4.01 3.97 1m8vH1 PHE 125 H -0.25 0.61 -0.10 -0.55 8.34 8.06 1m8vH1 PHE 125 HA -0.04 -0.01 0.37 -0.75 4.62 4.18 1m8vH1 PHE 125 HB2 -0.15 0.14 0.34 -0.04 3.15 3.45 1m8vH1 PHE 125 HB3 -0.06 0.25 0.37 -0.04 3.06 3.57 1m8vH1 PHE 125 HD2 -0.14 0.08 -0.35 -0.04 7.28 6.82 1m8vH1 PHE 125 HE2 0.19 -0.02 -0.13 -0.04 7.38 7.38 1m8vH1 PHE 125 HZ 0.10 -0.01 -0.09 -0.04 7.32 7.27 1m8vH1 GLU 126 H 0.12 0.58 0.41 -0.55 8.60 9.16 1m8vH1 GLU 126 HA 0.13 0.17 0.99 -0.75 4.29 4.83 1m8vH1 GLU 126 HB2 0.06 0.01 0.01 -0.04 2.09 2.14 1m8vH1 GLU 126 HB3 0.05 0.00 0.01 -0.04 1.99 2.01 1m8vH1 GLU 126 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.19 1m8vH1 GLU 126 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.20 1m8vH1 PHE 127 H 0.24 0.68 0.44 -0.55 8.34 9.14 1m8vH1 PHE 127 HA 0.10 0.35 1.13 -0.75 4.62 5.44 1m8vH1 PHE 127 HB2 0.07 -0.03 0.08 -0.04 3.15 3.23 1m8vH1 PHE 127 HB3 0.07 0.01 -0.10 -0.04 3.06 3.00 1m8vH1 PHE 127 HD2 0.14 0.01 -0.24 -0.04 7.28 7.14 1m8vH1 PHE 127 HE2 0.25 -0.01 -0.18 -0.04 7.38 7.40 1m8vH1 PHE 127 HZ -0.00 -0.00 -0.12 -0.04 7.32 7.15 1m8vH1 ARG 128 H 0.17 0.50 0.38 -0.55 8.46 8.95 1m8vH1 ARG 128 HA 0.10 0.33 1.16 -0.75 4.34 5.17 1m8vH1 ARG 128 HB2 0.06 -0.06 -0.03 -0.04 1.90 1.83 1m8vH1 ARG 128 HB3 0.06 -0.02 0.12 -0.04 1.80 1.91 1m8vH1 ARG 128 HG2 0.05 0.02 -0.02 -0.04 1.67 1.67 1m8vH1 ARG 128 HG3 0.04 0.04 0.01 -0.04 1.67 1.72 1m8vH1 ARG 128 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.14 1m8vH1 ARG 128 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 1m8vH1 GLY 129 H 0.06 0.59 0.40 -0.55 8.43 8.93 1m8vH1 GLY 129 HA2 0.06 0.15 0.43 -0.51 4.01 4.14 1m8vH1 GLY 129 HA3 0.08 0.05 0.39 -0.51 4.01 4.02 1m8vH1 ARG 130 H 0.04 0.50 0.24 -0.55 8.46 8.69 1m8vH1 ARG 130 HA 0.02 0.25 0.60 -0.75 4.34 4.45 1m8vH1 ARG 130 HB2 0.02 -0.02 -0.03 -0.04 1.90 1.82 1m8vH1 ARG 130 HB3 0.02 0.00 0.14 -0.04 1.80 1.93 1m8vH1 ARG 130 HG2 0.01 -0.07 -0.38 -0.04 1.67 1.19 1m8vH1 ARG 130 HG3 0.01 0.06 -0.44 -0.04 1.67 1.26 1m8vH1 ARG 130 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 1m8vH1 ARG 130 HD3 0.01 0.06 -0.08 -0.04 3.22 3.17 1m8vH1 LEU 131 H 0.01 0.83 0.39 -0.55 8.37 9.05 1m8vH1 LEU 131 HA 0.02 0.14 0.73 -0.75 4.35 4.49 1m8vH1 LEU 131 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1m8vH1 LEU 131 HB3 0.00 0.11 0.09 -0.04 1.64 1.81 1m8vH1 LEU 131 HG 0.06 -0.11 -0.21 -0.04 1.64 1.35 1m8vH1 LEU 131 HD13 0.04 0.06 0.04 -0.04 0.93 1.03 1m8vH1 LEU 131 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1m8vH1 ILE 132 H 0.03 0.54 0.40 -0.55 8.25 8.66 1m8vH1 ILE 132 HA 0.01 0.16 1.11 -0.75 4.18 4.71 1m8vH1 ILE 132 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 1m8vH1 ILE 132 HG12 0.01 0.08 -0.15 -0.04 1.49 1.39 1m8vH1 ILE 132 HG13 0.01 -0.01 -0.19 -0.04 1.21 0.97 1m8vH1 ILE 132 HG23 0.01 0.02 -0.18 -0.04 0.93 0.73 1m8vH1 ILE 132 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1m8vH1 GLY 133 H 0.06 0.25 0.29 -0.55 8.43 8.48 1m8vH1 GLY 133 HA2 0.03 0.12 0.51 -0.51 4.01 4.17 1m8vH1 GLY 133 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1m8vH1 TYR 134 H -0.27 0.36 0.24 -0.55 8.29 8.06 1m8vH1 TYR 134 HA 0.00 0.20 0.64 -0.75 4.56 4.65 1m8vH1 TYR 134 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 1m8vH1 TYR 134 HB3 0.00 0.01 -0.19 -0.04 2.98 2.76 1m8vH1 TYR 134 HD2 0.01 0.06 -0.19 -0.04 7.15 6.98 1m8vH1 TYR 134 HE2 0.03 0.00 -0.12 -0.04 6.85 6.72 1m8vH1 ASP 135 H 0.18 0.35 0.22 -0.55 8.40 8.61 1m8vH1 ASP 135 HA -0.17 0.25 0.72 -0.75 4.63 4.68 1m8vH1 ASP 135 HB2 0.01 -0.13 0.23 -0.04 2.71 2.78 1m8vH1 ASP 135 HB3 -0.03 0.16 -0.04 -0.04 2.70 2.75 1m8vH1 ILE 136 H -0.06 0.20 0.17 -0.55 8.25 8.01 1m8vH1 ILE 136 HA 0.03 0.18 0.49 -0.75 4.18 4.13 1m8vH1 ILE 136 HB -0.09 0.02 0.13 -0.04 1.89 1.92 1m8vH1 ILE 136 HG12 -0.09 0.03 0.03 -0.04 1.49 1.42 1m8vH1 ILE 136 HG13 -0.09 0.03 0.12 -0.04 1.21 1.23 1m8vH1 ILE 136 HG23 -0.43 0.00 -0.08 -0.04 0.93 0.38 1m8vH1 ILE 136 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1m8vH1 HIS 137 H -0.01 0.02 -0.17 -0.55 8.41 7.71 1m8vH1 HIS 137 HA 0.02 0.21 0.55 -0.75 4.63 4.66 1m8vH1 HIS 137 HB2 0.01 -0.11 0.03 -0.04 3.26 3.16 1m8vH1 HIS 137 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 1m8vH1 HIS 137 HD2 0.01 0.06 -0.00 -0.04 6.97 6.99 1m8vH1 HIS 137 HE1 -0.00 0.04 -0.00 -0.04 7.75 7.74 1m8vH1 LEU 138 H 0.10 0.21 -0.58 -0.55 8.37 7.55 1m8vH1 LEU 138 HA 0.09 0.14 0.23 -0.75 4.35 4.06 1m8vH1 LEU 138 HB2 0.05 0.06 -0.50 -0.04 1.64 1.20 1m8vH1 LEU 138 HB3 0.04 0.01 0.24 -0.04 1.64 1.89 1m8vH1 LEU 138 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1m8vH1 LEU 138 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1m8vH1 LEU 138 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1m8vH1 ASN 139 H 0.12 -0.13 -0.23 -0.55 8.53 7.74 1m8vH1 ASN 139 HA 0.03 0.06 0.63 -0.75 4.76 4.73 1m8vH1 ASN 139 HB2 0.07 -0.11 0.02 -0.04 2.88 2.82 1m8vH1 ASN 139 HB3 0.02 0.16 -0.06 -0.04 2.79 2.86 1m8vH1 ASN 139 HD21 -0.04 0.05 -0.02 -0.04 7.03 6.99 1m8vH1 ASN 139 HD22 0.07 0.01 -0.04 -0.04 7.74 7.74 1m8vH1 VAL 140 H 0.01 0.44 0.32 -0.55 8.24 8.45 1m8vH1 VAL 140 HA 0.09 0.25 1.14 -0.75 4.13 4.86 1m8vH1 VAL 140 HB 0.03 0.04 0.02 -0.04 2.12 2.17 1m8vH1 VAL 140 HG13 0.04 0.06 -0.20 -0.04 0.97 0.83 1m8vH1 VAL 140 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1m8vH1 VAL 141 H 0.05 0.72 0.38 -0.55 8.24 8.84 1m8vH1 VAL 141 HA -0.03 0.24 1.11 -0.75 4.13 4.69 1m8vH1 VAL 141 HB 0.01 -0.09 0.11 -0.04 2.12 2.10 1m8vH1 VAL 141 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.70 1m8vH1 VAL 141 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.60 1m8vH1 LEU 142 H -0.04 0.58 0.28 -0.55 8.37 8.64 1m8vH1 LEU 142 HA 0.02 0.35 1.07 -0.75 4.35 5.03 1m8vH1 LEU 142 HB2 -0.01 -0.08 -0.08 -0.04 1.64 1.43 1m8vH1 LEU 142 HB3 0.04 0.06 -0.21 -0.04 1.64 1.49 1m8vH1 LEU 142 HG -0.02 -0.10 -0.41 -0.04 1.64 1.07 1m8vH1 LEU 142 HD13 0.04 -0.01 -0.31 -0.04 0.93 0.62 1m8vH1 LEU 142 HD23 0.03 0.03 -0.36 -0.04 0.89 0.55 1m8vH1 ALA 143 H 0.03 0.68 0.28 -0.55 8.40 8.84 1m8vH1 ALA 143 HA 0.03 0.21 1.01 -0.75 4.34 4.84 1m8vH1 ALA 143 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1m8vH1 ASP 144 H 0.05 0.59 0.28 -0.55 8.40 8.77 1m8vH1 ASP 144 HA 0.05 -0.01 0.37 -0.75 4.63 4.28 1m8vH1 ASP 144 HB2 0.04 0.08 0.25 -0.04 2.71 3.04 1m8vH1 ASP 144 HB3 0.03 -0.02 0.17 -0.04 2.70 2.84 1m8vH1 ALA 145 H 0.13 0.54 0.03 -0.55 8.40 8.55 1m8vH1 ALA 145 HA 0.13 0.48 1.03 -0.75 4.34 5.23 1m8vH1 ALA 145 HB3 0.22 -0.05 -0.17 -0.04 1.41 1.36 1m8vH1 GLU 146 H 0.18 0.53 0.38 -0.55 8.60 9.14 1m8vH1 GLU 146 HA 0.09 0.33 1.14 -0.75 4.29 5.10 1m8vH1 GLU 146 HB2 0.04 -0.09 0.07 -0.04 2.09 2.08 1m8vH1 GLU 146 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 1m8vH1 GLU 146 HG2 0.03 0.02 -0.20 -0.04 2.34 2.15 1m8vH1 GLU 146 HG3 0.06 0.09 -0.11 -0.04 2.34 2.34 1m8vH1 MET 147 H 0.03 0.57 0.30 -0.55 8.47 8.83 1m8vH1 MET 147 HA -0.69 0.19 0.81 -0.75 4.52 4.07 1m8vH1 MET 147 HB2 0.05 -0.02 0.04 -0.04 2.15 2.17 1m8vH1 MET 147 HB3 -0.15 -0.17 0.18 -0.04 2.03 1.85 1m8vH1 MET 147 HG2 -0.55 0.08 -0.14 -0.04 2.63 1.98 1m8vH1 MET 147 HG3 -1.15 0.02 -0.01 -0.04 2.56 1.37 1m8vH1 MET 147 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.04 1m8vH1 ILE 148 H -0.22 0.97 0.45 -0.55 8.25 8.91 1m8vH1 ILE 148 HA -0.07 0.32 1.05 -0.75 4.18 4.72 1m8vH1 ILE 148 HB -0.02 -0.06 -0.00 -0.04 1.89 1.76 1m8vH1 ILE 148 HG12 -0.02 0.03 -0.28 -0.04 1.49 1.18 1m8vH1 ILE 148 HG13 -0.02 0.06 -0.30 -0.04 1.21 0.91 1m8vH1 ILE 148 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1m8vH1 ILE 148 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.70 1m8vH1 GLN 149 H -0.04 0.80 0.27 -0.55 8.47 8.95 1m8vH1 GLN 149 HA 0.02 0.10 0.82 -0.75 4.36 4.55 1m8vH1 GLN 149 HB2 -0.10 -0.00 -0.20 -0.04 2.15 1.81 1m8vH1 GLN 149 HB3 -0.05 0.00 0.07 -0.04 2.02 2.00 1m8vH1 GLN 149 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.26 1m8vH1 GLN 149 HG3 0.05 0.07 0.18 -0.04 2.39 2.65 1m8vH1 GLN 149 HE21 0.15 -0.14 0.00 -0.04 6.97 6.94 1m8vH1 GLN 149 HE22 0.22 0.70 0.25 -0.04 7.69 8.82 1m8vH1 ASP 150 H 0.02 0.22 0.13 -0.55 8.40 8.22 1m8vH1 ASP 150 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1m8vH1 ASP 150 HB2 -0.00 0.17 0.00 -0.04 2.71 2.84 1m8vH1 ASP 150 HB3 0.00 0.02 0.21 -0.04 2.70 2.88 1m8vH1 GLY 151 H 0.00 0.01 -0.40 -0.55 8.43 7.50 1m8vH1 GLY 151 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.70 1m8vH1 GLY 151 HA3 -0.00 0.15 0.51 -0.51 4.01 4.17 1m8vH1 GLU 152 H -0.02 0.53 -0.37 -0.55 8.60 8.21 1m8vH1 GLU 152 HA -0.02 0.21 0.99 -0.75 4.29 4.72 1m8vH1 GLU 152 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.06 1m8vH1 GLU 152 HB3 -0.02 0.01 0.02 -0.04 1.99 1.95 1m8vH1 GLU 152 HG2 -0.01 0.11 -0.12 -0.04 2.34 2.28 1m8vH1 GLU 152 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.22 1m8vH1 VAL 153 H -0.03 0.17 0.14 -0.55 8.24 7.97 1m8vH1 VAL 153 HA -0.05 0.24 0.81 -0.75 4.13 4.38 1m8vH1 VAL 153 HB -0.03 -0.01 0.15 -0.04 2.12 2.19 1m8vH1 VAL 153 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.74 1m8vH1 VAL 153 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1m8vH1 VAL 154 H -0.09 0.56 0.35 -0.55 8.24 8.51 1m8vH1 VAL 154 HA -0.06 0.18 0.83 -0.75 4.13 4.32 1m8vH1 VAL 154 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 1m8vH1 VAL 154 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.77 1m8vH1 VAL 154 HG23 -0.17 0.04 -0.10 -0.04 0.95 0.68 1m8vH1 LYS 155 H -0.09 0.22 0.24 -0.55 8.42 8.24 1m8vH1 LYS 155 HA -0.15 0.15 0.59 -0.75 4.32 4.16 1m8vH1 LYS 155 HB2 -0.09 -0.00 -0.41 -0.04 1.87 1.33 1m8vH1 LYS 155 HB3 -0.14 -0.06 -0.09 -0.04 1.79 1.46 1m8vH1 LYS 155 HG2 -0.57 0.03 0.05 -0.04 1.46 0.92 1m8vH1 LYS 155 HG3 -0.19 0.07 0.20 -0.04 1.46 1.50 1m8vH1 LYS 155 HD2 0.10 -0.05 -0.05 -0.04 1.69 1.65 1m8vH1 LYS 155 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.60 1m8vH1 LYS 155 HE2 -0.06 0.08 0.04 -0.04 2.99 3.01 1m8vH1 LYS 155 HE3 -0.05 -0.03 -0.12 -0.04 2.99 2.74 1m8vH1 ARG 156 H -0.34 0.24 0.19 -0.55 8.46 7.99 1m8vH1 ARG 156 HA -0.07 0.39 1.13 -0.75 4.34 5.03 1m8vH1 ARG 156 HB2 -0.12 -0.04 0.07 -0.04 1.90 1.77 1m8vH1 ARG 156 HB3 -0.05 0.02 -0.03 -0.04 1.80 1.69 1m8vH1 ARG 156 HG2 -0.03 0.10 -0.07 -0.04 1.67 1.63 1m8vH1 ARG 156 HG3 -0.07 -0.07 -0.28 -0.04 1.67 1.21 1m8vH1 ARG 156 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 1m8vH1 ARG 156 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1m8vH1 TYR 157 H 0.14 0.77 0.22 -0.55 8.29 8.87 1m8vH1 TYR 157 HA 0.03 0.16 0.93 -0.75 4.56 4.92 1m8vH1 TYR 157 HB2 0.05 -0.05 -0.12 -0.04 3.06 2.90 1m8vH1 TYR 157 HB3 0.02 0.08 -0.11 -0.04 2.98 2.92 1m8vH1 TYR 157 HD2 0.12 0.01 -0.19 -0.04 7.15 7.05 1m8vH1 TYR 157 HE2 0.16 -0.01 -0.14 -0.04 6.85 6.83 1m8vH1 GLY 158 H 0.09 0.21 0.15 -0.55 8.43 8.33 1m8vH1 GLY 158 HA2 0.05 0.04 0.48 -0.51 4.01 4.07 1m8vH1 GLY 158 HA3 0.05 0.08 0.38 -0.51 4.01 4.00 1m8vH1 LYS 159 H 0.10 0.18 -0.14 -0.55 8.42 8.01 1m8vH1 LYS 159 HA 0.03 0.35 0.76 -0.75 4.32 4.71 1m8vH1 LYS 159 HB2 0.02 0.08 -0.13 -0.04 1.87 1.80 1m8vH1 LYS 159 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 1m8vH1 LYS 159 HG2 -0.01 -0.05 -0.27 -0.04 1.46 1.09 1m8vH1 LYS 159 HG3 0.00 0.08 -0.04 -0.04 1.46 1.46 1m8vH1 LYS 159 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1m8vH1 LYS 159 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.52 1m8vH1 LYS 159 HE2 0.00 0.02 -0.07 -0.04 2.99 2.91 1m8vH1 LYS 159 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1m8vH1 ILE 160 H -0.03 0.64 0.25 -0.55 8.25 8.56 1m8vH1 ILE 160 HA -0.10 0.12 0.73 -0.75 4.18 4.17 1m8vH1 ILE 160 HB -0.23 0.02 -0.25 -0.04 1.89 1.38 1m8vH1 ILE 160 HG12 -0.36 0.01 -0.41 -0.04 1.49 0.69 1m8vH1 ILE 160 HG13 -0.32 0.01 0.01 -0.04 1.21 0.87 1m8vH1 ILE 160 HG23 -0.23 0.00 -0.14 -0.04 0.93 0.52 1m8vH1 ILE 160 HD13 -0.89 -0.00 -0.15 -0.04 0.88 -0.21 1m8vH1 VAL 161 H -0.11 0.19 0.10 -0.55 8.24 7.87 1m8vH1 VAL 161 HA -0.08 0.26 0.98 -0.75 4.13 4.53 1m8vH1 VAL 161 HB -0.06 -0.02 0.12 -0.04 2.12 2.11 1m8vH1 VAL 161 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 1m8vH1 VAL 161 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 1m8vH1 ILE 162 H -0.10 0.76 0.29 -0.55 8.25 8.65 1m8vH1 ILE 162 HA -0.14 0.12 0.77 -0.75 4.18 4.18 1m8vH1 ILE 162 HB -0.09 -0.03 0.08 -0.04 1.89 1.81 1m8vH1 ILE 162 HG12 -0.50 0.01 -0.22 -0.04 1.49 0.74 1m8vH1 ILE 162 HG13 -0.28 0.04 -0.21 -0.04 1.21 0.72 1m8vH1 ILE 162 HG23 -0.06 0.01 -0.27 -0.04 0.93 0.57 1m8vH1 ILE 162 HD13 -0.31 0.00 -0.15 -0.04 0.88 0.38 1m8vH1 ARG 163 H -0.05 0.20 0.11 -0.55 8.46 8.17 1m8vH1 ARG 163 HA -0.02 0.01 0.51 -0.75 4.34 4.08 1m8vH1 ARG 163 HB2 -0.03 0.07 0.08 -0.04 1.90 1.98 1m8vH1 ARG 163 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 1m8vH1 ARG 163 HG2 -0.02 -0.15 -0.15 -0.04 1.67 1.31 1m8vH1 ARG 163 HG3 -0.04 0.01 0.00 -0.04 1.67 1.60 1m8vH1 ARG 163 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.17 1m8vH1 ARG 163 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1m8vH1 GLY 164 H 0.02 0.08 0.09 -0.55 8.43 8.07 1m8vH1 GLY 164 HA2 0.02 0.19 0.16 -0.51 4.01 3.87 1m8vH1 GLY 164 HA3 0.04 0.22 0.02 -0.51 4.01 3.78 1m8vH1 ASP 165 H 0.00 0.02 -0.34 -0.55 8.40 7.54 1m8vH1 ASP 165 HA 0.01 0.19 0.44 -0.75 4.63 4.52 1m8vH1 ASP 165 HB2 -0.00 0.04 0.14 -0.04 2.71 2.84 1m8vH1 ASP 165 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 1m8vH1 ASN 166 H -0.01 0.48 -0.31 -0.55 8.53 8.15 1m8vH1 ASN 166 HA -0.02 0.12 0.74 -0.75 4.76 4.85 1m8vH1 ASN 166 HB2 -0.01 0.08 -0.01 -0.04 2.88 2.90 1m8vH1 ASN 166 HB3 -0.02 -0.10 0.08 -0.04 2.79 2.72 1m8vH1 ASN 166 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.94 1m8vH1 ASN 166 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1m8vH1 VAL 167 H -0.00 0.37 -0.21 -0.55 8.24 7.84 1m8vH1 VAL 167 HA -0.00 0.02 0.61 -0.75 4.13 4.00 1m8vH1 VAL 167 HB 0.01 0.26 0.12 -0.04 2.12 2.46 1m8vH1 VAL 167 HG13 0.01 0.01 -0.32 -0.04 0.97 0.62 1m8vH1 VAL 167 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 1m8vH1 LEU 168 H -0.01 0.81 0.49 -0.55 8.37 9.11 1m8vH1 LEU 168 HA -0.01 0.13 0.83 -0.75 4.35 4.54 1m8vH1 LEU 168 HB2 -0.03 -0.05 -0.20 -0.04 1.64 1.31 1m8vH1 LEU 168 HB3 -0.02 0.08 -0.03 -0.04 1.64 1.63 1m8vH1 LEU 168 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 1m8vH1 LEU 168 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1m8vH1 LEU 168 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1m8vH1 ALA 169 H 0.00 0.44 0.37 -0.55 8.40 8.67 1m8vH1 ALA 169 HA -0.00 0.13 0.60 -0.75 4.34 4.32 1m8vH1 ALA 169 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.33 1m8vH1 ILE 170 H -0.00 0.28 0.16 -0.55 8.25 8.14 1m8vH1 ILE 170 HA 0.02 0.28 1.07 -0.75 4.18 4.79 1m8vH1 ILE 170 HB -0.01 -0.01 0.09 -0.04 1.89 1.91 1m8vH1 ILE 170 HG12 0.02 0.03 -0.08 -0.04 1.49 1.42 1m8vH1 ILE 170 HG13 0.00 -0.08 -0.39 -0.04 1.21 0.70 1m8vH1 ILE 170 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 1m8vH1 ILE 170 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1m8vH1 SER 171 H 0.02 0.67 0.33 -0.55 8.46 8.93 1m8vH1 SER 171 HA -0.00 0.29 1.09 -0.75 4.49 5.12 1m8vH1 SER 171 HB2 0.01 -0.04 -0.09 -0.04 3.95 3.78 1m8vH1 SER 171 HB3 0.01 -0.08 0.07 -0.04 3.93 3.89 1m8vH1 PRO 172 HA -0.00 0.08 0.64 -0.51 4.44 4.65 1m8vH1 PRO 172 HB2 -0.00 0.02 0.14 -0.04 2.28 2.40 1m8vH1 PRO 172 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1m8vH1 PRO 172 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1m8vH1 PRO 172 HG3 -0.02 0.04 -0.06 -0.04 2.03 1.95 1m8vH1 PRO 172 HD2 -0.00 0.10 0.23 -0.04 3.68 3.96 1m8vH1 PRO 172 HD3 -0.01 0.26 0.18 -0.04 3.65 4.04 1m8vH1 THR 173 H 0.01 0.62 0.36 -0.55 8.28 8.72 1m8vH1 THR 173 HA 0.01 0.04 0.16 -0.75 4.39 3.85 1m8vH1 THR 173 HB 0.01 0.14 0.09 -0.04 4.32 4.52 1m8vH1 THR 173 HG23 0.01 -0.01 0.02 -0.04 1.22 1.19