============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 9 1.000 26.818 51.397 36.217 -99.200 -91.000 HIS 25 0.900 34.335 33.627 57.985 -99.200 -91.000 TYR 33 0.840 24.005 59.554 44.416 -99.200 -91.000 PHE 41 1.000 27.326 48.728 58.753 -99.200 -91.000 TYR 42 0.840 22.898 53.044 64.262 -99.200 -91.000 HIS 54 0.900 47.003 29.153 75.544 -99.200 -91.000 PHE 63 1.000 28.848 39.663 67.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nf3D1 ILE 131 HA 0.00 -0.11 0.22 -0.75 4.18 3.53 1nf3D1 ILE 131 HB 0.00 -0.02 0.02 -0.04 1.89 1.86 1nf3D1 ILE 131 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 1nf3D1 ILE 131 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1nf3D1 ILE 131 HG23 0.00 0.00 -0.21 -0.04 0.93 0.69 1nf3D1 ILE 131 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.84 1nf3D1 VAL 132 H 0.00 0.06 0.08 -0.55 8.24 7.83 1nf3D1 VAL 132 HA 0.00 0.11 0.58 -0.75 4.13 4.07 1nf3D1 VAL 132 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1nf3D1 VAL 132 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.74 1nf3D1 VAL 132 HG23 0.00 0.00 0.01 -0.04 0.95 0.92 1nf3D1 ILE 133 H 0.00 0.24 0.20 -0.55 8.25 8.15 1nf3D1 ILE 133 HA 0.00 0.12 0.90 -0.75 4.18 4.45 1nf3D1 ILE 133 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 1nf3D1 ILE 133 HG12 0.00 0.03 -0.23 -0.04 1.49 1.25 1nf3D1 ILE 133 HG13 0.00 0.11 -0.23 -0.04 1.21 1.06 1nf3D1 ILE 133 HG23 0.01 0.07 -0.04 -0.04 0.93 0.93 1nf3D1 ILE 133 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1nf3D1 SER 134 H 0.01 0.10 0.10 -0.55 8.46 8.12 1nf3D1 SER 134 HA 0.01 0.09 0.57 -0.75 4.49 4.40 1nf3D1 SER 134 HB2 0.01 -0.06 0.16 -0.04 3.95 4.02 1nf3D1 SER 134 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1nf3D1 MET 135 H 0.01 0.05 0.16 -0.55 8.47 8.14 1nf3D1 MET 135 HA 0.01 0.13 0.61 -0.75 4.52 4.52 1nf3D1 MET 135 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1nf3D1 MET 135 HB3 0.01 0.05 0.13 -0.04 2.03 2.18 1nf3D1 MET 135 HG2 0.01 0.03 -0.03 -0.04 2.63 2.60 1nf3D1 MET 135 HG3 0.01 -0.04 0.07 -0.04 2.56 2.55 1nf3D1 MET 135 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 1nf3D1 PRO 136 HA 0.03 0.09 0.50 -0.51 4.44 4.55 1nf3D1 PRO 136 HB2 0.08 0.05 -0.03 -0.04 2.28 2.33 1nf3D1 PRO 136 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1nf3D1 PRO 136 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 1nf3D1 PRO 136 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1nf3D1 PRO 136 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1nf3D1 PRO 136 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1nf3D1 GLN 137 H 0.05 0.32 0.21 -0.55 8.47 8.51 1nf3D1 GLN 137 HA 0.06 0.13 0.72 -0.75 4.36 4.51 1nf3D1 GLN 137 HB2 0.04 0.02 -0.05 -0.04 2.15 2.12 1nf3D1 GLN 137 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 1nf3D1 GLN 137 HG2 0.03 -0.00 -0.09 -0.04 2.40 2.29 1nf3D1 GLN 137 HG3 0.03 0.08 -0.58 -0.04 2.39 1.88 1nf3D1 GLN 137 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 1nf3D1 GLN 137 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1nf3D1 ASP 138 H 0.08 0.12 0.13 -0.55 8.40 8.17 1nf3D1 ASP 138 HA 0.10 0.04 0.35 -0.75 4.63 4.36 1nf3D1 ASP 138 HB2 0.08 -0.07 -0.10 -0.04 2.71 2.58 1nf3D1 ASP 138 HB3 0.08 0.12 0.03 -0.04 2.70 2.90 1nf3D1 PHE 139 H 0.23 -0.01 -0.07 -0.55 8.34 7.93 1nf3D1 PHE 139 HA 0.03 0.08 0.38 -0.75 4.62 4.36 1nf3D1 PHE 139 HB2 0.02 -0.00 -0.03 -0.04 3.15 3.09 1nf3D1 PHE 139 HB3 0.02 -0.05 0.06 -0.04 3.06 3.05 1nf3D1 PHE 139 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 1nf3D1 PHE 139 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 1nf3D1 PHE 139 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 1nf3D1 ARG 140 H -0.56 0.21 0.16 -0.55 8.46 7.71 1nf3D1 ARG 140 HA -0.34 0.16 0.70 -0.75 4.34 4.11 1nf3D1 ARG 140 HB2 -0.06 -0.07 0.03 -0.04 1.90 1.76 1nf3D1 ARG 140 HB3 -0.07 0.16 -0.03 -0.04 1.80 1.83 1nf3D1 ARG 140 HG2 0.05 0.03 -0.62 -0.04 1.67 1.09 1nf3D1 ARG 140 HG3 0.18 -0.06 -0.07 -0.04 1.67 1.68 1nf3D1 ARG 140 HD2 -0.04 0.11 0.18 -0.04 3.22 3.43 1nf3D1 ARG 140 HD3 -0.04 -0.12 -0.02 -0.04 3.22 3.01 1nf3D1 PRO 141 HA -0.20 0.03 0.65 -0.51 4.44 4.41 1nf3D1 PRO 141 HB2 -0.04 0.05 -0.00 -0.04 2.28 2.24 1nf3D1 PRO 141 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1nf3D1 PRO 141 HG2 0.06 0.03 0.02 -0.04 2.03 2.09 1nf3D1 PRO 141 HG3 0.00 0.01 -0.03 -0.04 2.03 1.97 1nf3D1 PRO 141 HD2 -0.11 0.14 0.19 -0.04 3.68 3.87 1nf3D1 PRO 141 HD3 -0.34 0.11 0.00 -0.04 3.65 3.38 1nf3D1 VAL 142 H -0.06 0.04 0.19 -0.55 8.24 7.86 1nf3D1 VAL 142 HA -0.02 0.38 1.01 -0.75 4.13 4.74 1nf3D1 VAL 142 HB -0.02 -0.06 0.16 -0.04 2.12 2.16 1nf3D1 VAL 142 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 1nf3D1 VAL 142 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.82 1nf3D1 SER 143 H -0.01 0.16 0.27 -0.55 8.46 8.33 1nf3D1 SER 143 HA 0.00 0.33 0.80 -0.75 4.49 4.86 1nf3D1 SER 143 HB2 -0.00 0.01 0.24 -0.04 3.95 4.15 1nf3D1 SER 143 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 1nf3D1 SER 144 H 0.00 0.49 0.41 -0.55 8.46 8.81 1nf3D1 SER 144 HA 0.00 0.08 0.49 -0.75 4.49 4.32 1nf3D1 SER 144 HB2 0.01 0.00 0.11 -0.04 3.95 4.04 1nf3D1 SER 144 HB3 0.01 0.15 -0.14 -0.04 3.93 3.90 1nf3D1 ILE 145 H 0.00 0.23 0.22 -0.55 8.25 8.15 1nf3D1 ILE 145 HA -0.00 0.35 1.02 -0.75 4.18 4.79 1nf3D1 ILE 145 HB 0.00 -0.06 0.17 -0.04 1.89 1.96 1nf3D1 ILE 145 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 1nf3D1 ILE 145 HG13 -0.00 -0.09 -0.13 -0.04 1.21 0.94 1nf3D1 ILE 145 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1nf3D1 ILE 145 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 1nf3D1 ILE 146 H 0.01 0.55 0.21 -0.55 8.25 8.46 1nf3D1 ILE 146 HA 0.01 0.17 0.91 -0.75 4.18 4.51 1nf3D1 ILE 146 HB 0.01 -0.09 0.06 -0.04 1.89 1.83 1nf3D1 ILE 146 HG12 0.01 0.09 -0.16 -0.04 1.49 1.39 1nf3D1 ILE 146 HG13 0.01 -0.01 -0.35 -0.04 1.21 0.82 1nf3D1 ILE 146 HG23 0.01 0.01 -0.26 -0.04 0.93 0.65 1nf3D1 ILE 146 HD13 0.01 0.00 -0.19 -0.04 0.88 0.66 1nf3D1 ASP 147 H 0.01 0.15 0.12 -0.55 8.40 8.13 1nf3D1 ASP 147 HA 0.01 -0.01 0.31 -0.75 4.63 4.18 1nf3D1 ASP 147 HB2 0.01 0.14 -0.25 -0.04 2.71 2.58 1nf3D1 ASP 147 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 1nf3D1 VAL 148 H 0.01 0.06 -0.31 -0.55 8.24 7.44 1nf3D1 VAL 148 HA 0.01 0.22 0.42 -0.75 4.13 4.03 1nf3D1 VAL 148 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 1nf3D1 VAL 148 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 1nf3D1 VAL 148 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 1nf3D1 ASP 149 H 0.00 0.00 -0.14 -0.55 8.40 7.72 1nf3D1 ASP 149 HA -0.00 0.18 0.51 -0.75 4.63 4.56 1nf3D1 ASP 149 HB2 -0.00 -0.03 -0.01 -0.04 2.71 2.62 1nf3D1 ASP 149 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1nf3D1 ILE 150 H 0.00 0.10 -0.49 -0.55 8.25 7.31 1nf3D1 ILE 150 HA -0.01 0.22 0.84 -0.75 4.18 4.49 1nf3D1 ILE 150 HB 0.00 0.01 0.14 -0.04 1.89 2.00 1nf3D1 ILE 150 HG12 0.00 -0.16 -0.05 -0.04 1.49 1.24 1nf3D1 ILE 150 HG13 0.01 0.29 -0.15 -0.04 1.21 1.31 1nf3D1 ILE 150 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 1nf3D1 ILE 150 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1nf3D1 LEU 151 H -0.01 0.34 -0.32 -0.55 8.37 7.83 1nf3D1 LEU 151 HA -0.02 0.13 0.81 -0.75 4.35 4.52 1nf3D1 LEU 151 HB2 0.02 0.07 0.01 -0.04 1.64 1.70 1nf3D1 LEU 151 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1nf3D1 LEU 151 HG 0.02 0.02 -0.23 -0.04 1.64 1.41 1nf3D1 LEU 151 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.78 1nf3D1 LEU 151 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 1nf3D1 PRO 152 HA -0.13 0.06 0.47 -0.51 4.44 4.33 1nf3D1 PRO 152 HB2 -0.80 -0.04 0.03 -0.04 2.28 1.42 1nf3D1 PRO 152 HB3 -0.28 0.03 0.11 -0.04 2.02 1.84 1nf3D1 PRO 152 HG2 -0.49 0.04 0.05 -0.04 2.03 1.60 1nf3D1 PRO 152 HG3 -0.19 0.06 0.06 -0.04 2.03 1.92 1nf3D1 PRO 152 HD2 -0.22 0.08 0.17 -0.04 3.68 3.67 1nf3D1 PRO 152 HD3 -0.09 0.17 0.14 -0.04 3.65 3.82 1nf3D1 GLU 153 H -0.07 0.11 0.20 -0.55 8.60 8.29 1nf3D1 GLU 153 HA -0.02 0.29 0.54 -0.75 4.29 4.35 1nf3D1 GLU 153 HB2 -0.01 0.03 0.20 -0.04 2.09 2.27 1nf3D1 GLU 153 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 1nf3D1 GLU 153 HG2 -0.03 -0.06 0.10 -0.04 2.34 2.31 1nf3D1 GLU 153 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.21 1nf3D1 THR 154 H -0.09 -0.04 -0.49 -0.55 8.28 7.11 1nf3D1 THR 154 HA 0.04 0.17 0.67 -0.75 4.39 4.52 1nf3D1 THR 154 HB 0.10 0.04 0.13 -0.04 4.32 4.54 1nf3D1 THR 154 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1nf3D1 HIS 155 H 0.07 0.42 -0.36 -0.55 8.41 7.99 1nf3D1 HIS 155 HA -0.01 0.29 1.05 -0.75 4.63 5.20 1nf3D1 HIS 155 HB2 -0.01 0.11 -0.00 -0.04 3.26 3.32 1nf3D1 HIS 155 HB3 -0.01 -0.08 0.00 -0.04 3.20 3.07 1nf3D1 HIS 155 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1nf3D1 HIS 155 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 1nf3D1 ARG 156 H 0.02 0.47 0.26 -0.55 8.46 8.67 1nf3D1 ARG 156 HA 0.03 0.14 0.78 -0.75 4.34 4.53 1nf3D1 ARG 156 HB2 0.01 0.09 -0.17 -0.04 1.90 1.79 1nf3D1 ARG 156 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.78 1nf3D1 ARG 156 HG2 -0.01 -0.03 -0.32 -0.04 1.67 1.26 1nf3D1 ARG 156 HG3 -0.00 -0.00 0.00 -0.04 1.67 1.63 1nf3D1 ARG 156 HD2 -0.03 0.08 0.00 -0.04 3.22 3.23 1nf3D1 ARG 156 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1nf3D1 ARG 157 H 0.02 0.28 0.12 -0.55 8.46 8.32 1nf3D1 ARG 157 HA -0.01 0.11 0.93 -0.75 4.34 4.62 1nf3D1 ARG 157 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 1nf3D1 ARG 157 HB3 0.01 0.14 0.09 -0.04 1.80 1.99 1nf3D1 ARG 157 HG2 0.01 -0.01 -0.31 -0.04 1.67 1.32 1nf3D1 ARG 157 HG3 0.00 -0.01 -0.22 -0.04 1.67 1.40 1nf3D1 ARG 157 HD2 0.01 0.00 -0.18 -0.04 3.22 3.01 1nf3D1 ARG 157 HD3 0.01 -0.03 -0.16 -0.04 3.22 3.00 1nf3D1 VAL 158 H -0.02 0.69 0.32 -0.55 8.24 8.69 1nf3D1 VAL 158 HA -0.01 0.27 1.12 -0.75 4.13 4.75 1nf3D1 VAL 158 HB -0.04 0.01 0.11 -0.04 2.12 2.16 1nf3D1 VAL 158 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 1nf3D1 VAL 158 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.76 1nf3D1 ARG 159 H 0.00 0.66 0.38 -0.55 8.46 8.96 1nf3D1 ARG 159 HA 0.01 0.40 1.09 -0.75 4.34 5.09 1nf3D1 ARG 159 HB2 0.01 -0.08 -0.13 -0.04 1.90 1.66 1nf3D1 ARG 159 HB3 0.01 -0.09 0.03 -0.04 1.80 1.71 1nf3D1 ARG 159 HG2 0.01 0.03 -0.27 -0.04 1.67 1.40 1nf3D1 ARG 159 HG3 0.01 0.10 -0.11 -0.04 1.67 1.63 1nf3D1 ARG 159 HD2 0.01 -0.06 -0.15 -0.04 3.22 2.98 1nf3D1 ARG 159 HD3 0.01 -0.03 -0.17 -0.04 3.22 2.99 1nf3D1 LEU 160 H 0.03 0.68 0.29 -0.55 8.37 8.82 1nf3D1 LEU 160 HA 0.02 0.27 1.02 -0.75 4.35 4.91 1nf3D1 LEU 160 HB2 0.07 -0.05 0.14 -0.04 1.64 1.75 1nf3D1 LEU 160 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 1nf3D1 LEU 160 HG 0.05 -0.04 -0.21 -0.04 1.64 1.40 1nf3D1 LEU 160 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 1nf3D1 LEU 160 HD23 0.01 0.05 -0.16 -0.04 0.89 0.75 1nf3D1 CYS 161 H 0.01 0.73 0.22 -0.55 8.50 8.91 1nf3D1 CYS 161 HA 0.01 0.28 0.97 -0.75 4.58 5.09 1nf3D1 CYS 161 HB2 -0.01 0.14 0.19 -0.04 2.97 3.25 1nf3D1 CYS 161 HB3 -0.01 0.05 0.12 -0.04 2.97 3.09 1nf3D1 LYS 162 H 0.02 0.26 0.10 -0.55 8.42 8.24 1nf3D1 LYS 162 HA 0.05 0.01 0.50 -0.75 4.32 4.13 1nf3D1 LYS 162 HB2 0.05 -0.03 0.05 -0.04 1.87 1.89 1nf3D1 LYS 162 HB3 0.04 -0.05 0.05 -0.04 1.79 1.80 1nf3D1 LYS 162 HG2 0.02 0.16 0.15 -0.04 1.46 1.75 1nf3D1 LYS 162 HG3 0.01 -0.06 -0.16 -0.04 1.46 1.20 1nf3D1 LYS 162 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 1nf3D1 LYS 162 HD3 0.01 0.01 -0.30 -0.04 1.68 1.36 1nf3D1 LYS 162 HE2 0.00 -0.04 -0.19 -0.04 2.99 2.72 1nf3D1 LYS 162 HE3 0.02 0.16 -0.03 -0.04 2.99 3.09 1nf3D1 TYR 163 H 0.16 0.06 0.17 -0.55 8.29 8.13 1nf3D1 TYR 163 HA -0.02 0.13 0.39 -0.75 4.56 4.30 1nf3D1 TYR 163 HB2 -0.01 0.02 0.17 -0.04 3.06 3.19 1nf3D1 TYR 163 HB3 -0.01 -0.12 0.16 -0.04 2.98 2.97 1nf3D1 TYR 163 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.06 1nf3D1 TYR 163 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1nf3D1 GLY 164 H 0.09 0.10 0.02 -0.55 8.43 8.10 1nf3D1 GLY 164 HA2 -0.13 0.27 0.79 -0.51 4.01 4.43 1nf3D1 GLY 164 HA3 -0.05 -0.05 0.28 -0.51 4.01 3.68 1nf3D1 THR 165 H -0.04 0.17 0.12 -0.55 8.28 7.98 1nf3D1 THR 165 HA -0.01 0.15 0.33 -0.75 4.39 4.11 1nf3D1 THR 165 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1nf3D1 THR 165 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1nf3D1 GLU 166 H 0.01 -0.02 -0.46 -0.55 8.60 7.58 1nf3D1 GLU 166 HA 0.01 0.28 0.93 -0.75 4.29 4.75 1nf3D1 GLU 166 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 1nf3D1 GLU 166 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1nf3D1 GLU 166 HG2 0.00 0.07 -0.16 -0.04 2.34 2.21 1nf3D1 GLU 166 HG3 0.00 -0.07 -0.09 -0.04 2.34 2.14 1nf3D1 LYS 167 H 0.03 0.34 -0.12 -0.55 8.42 8.11 1nf3D1 LYS 167 HA 0.02 0.23 1.00 -0.75 4.32 4.82 1nf3D1 LYS 167 HB2 0.06 -0.08 0.08 -0.04 1.87 1.89 1nf3D1 LYS 167 HB3 0.04 0.05 0.02 -0.04 1.79 1.85 1nf3D1 LYS 167 HG2 0.04 -0.08 -0.31 -0.04 1.46 1.07 1nf3D1 LYS 167 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.41 1nf3D1 LYS 167 HD2 0.02 -0.03 0.04 -0.04 1.69 1.69 1nf3D1 LYS 167 HD3 0.02 0.15 0.15 -0.04 1.68 1.96 1nf3D1 LYS 167 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1nf3D1 LYS 167 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1nf3D1 PRO 168 HA -0.00 0.07 0.38 -0.51 4.44 4.38 1nf3D1 PRO 168 HB2 0.04 -0.04 0.02 -0.04 2.28 2.25 1nf3D1 PRO 168 HB3 0.02 -0.03 0.12 -0.04 2.02 2.08 1nf3D1 PRO 168 HG2 0.02 0.04 0.07 -0.04 2.03 2.13 1nf3D1 PRO 168 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1nf3D1 PRO 168 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 1nf3D1 PRO 168 HD3 0.02 0.29 0.23 -0.04 3.65 4.15 1nf3D1 LEU 169 H -0.03 0.15 0.18 -0.55 8.37 8.12 1nf3D1 LEU 169 HA 0.06 0.18 0.49 -0.75 4.35 4.32 1nf3D1 LEU 169 HB2 -0.20 -0.06 0.12 -0.04 1.64 1.46 1nf3D1 LEU 169 HB3 0.12 0.01 0.03 -0.04 1.64 1.75 1nf3D1 LEU 169 HG -0.03 -0.01 0.07 -0.04 1.64 1.64 1nf3D1 LEU 169 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.82 1nf3D1 LEU 169 HD23 0.06 0.05 0.04 -0.04 0.89 1.01 1nf3D1 GLY 170 H 0.02 0.04 -0.15 -0.55 8.43 7.79 1nf3D1 GLY 170 HA2 0.07 0.05 0.26 -0.51 4.01 3.89 1nf3D1 GLY 170 HA3 0.10 -0.00 0.71 -0.51 4.01 4.31 1nf3D1 PHE 171 H -0.07 0.20 0.06 -0.55 8.34 7.98 1nf3D1 PHE 171 HA -0.18 0.12 0.55 -0.75 4.62 4.36 1nf3D1 PHE 171 HB2 -0.03 0.10 0.11 -0.04 3.15 3.29 1nf3D1 PHE 171 HB3 -0.03 0.07 -0.17 -0.04 3.06 2.89 1nf3D1 PHE 171 HD2 0.03 0.04 -0.41 -0.04 7.28 6.90 1nf3D1 PHE 171 HE2 0.02 0.02 -0.19 -0.04 7.38 7.20 1nf3D1 PHE 171 HZ 0.01 0.02 -0.14 -0.04 7.32 7.17 1nf3D1 TYR 172 H 0.03 0.56 0.29 -0.55 8.29 8.62 1nf3D1 TYR 172 HA -0.06 0.19 0.94 -0.75 4.56 4.87 1nf3D1 TYR 172 HB2 0.06 -0.08 -0.04 -0.04 3.06 2.96 1nf3D1 TYR 172 HB3 0.02 0.08 0.07 -0.04 2.98 3.10 1nf3D1 TYR 172 HD2 -0.02 0.05 -0.52 -0.04 7.15 6.62 1nf3D1 TYR 172 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.66 1nf3D1 ILE 173 H 0.13 0.22 0.21 -0.55 8.25 8.26 1nf3D1 ILE 173 HA 0.19 0.27 1.14 -0.75 4.18 5.03 1nf3D1 ILE 173 HB 0.11 0.03 -0.05 -0.04 1.89 1.95 1nf3D1 ILE 173 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.45 1nf3D1 ILE 173 HG13 0.06 -0.03 0.01 -0.04 1.21 1.21 1nf3D1 ILE 173 HG23 0.27 -0.01 -0.35 -0.04 0.93 0.79 1nf3D1 ILE 173 HD13 0.04 0.00 -0.16 -0.04 0.88 0.73 1nf3D1 ARG 174 H 0.16 0.71 0.39 -0.55 8.46 9.17 1nf3D1 ARG 174 HA 0.08 0.09 0.91 -0.75 4.34 4.67 1nf3D1 ARG 174 HB2 0.07 -0.02 0.15 -0.04 1.90 2.07 1nf3D1 ARG 174 HB3 0.10 -0.05 -0.13 -0.04 1.80 1.68 1nf3D1 ARG 174 HG2 0.15 0.04 -0.12 -0.04 1.67 1.70 1nf3D1 ARG 174 HG3 0.16 0.16 -0.23 -0.04 1.67 1.72 1nf3D1 ARG 174 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1nf3D1 ARG 174 HD3 0.05 -0.06 -0.05 -0.04 3.22 3.12 1nf3D1 ASP 175 H 0.07 0.07 0.21 -0.55 8.40 8.20 1nf3D1 ASP 175 HA 0.11 0.23 0.74 -0.75 4.63 4.96 1nf3D1 ASP 175 HB2 0.05 -0.03 0.15 -0.04 2.71 2.84 1nf3D1 ASP 175 HB3 0.06 0.04 0.16 -0.04 2.70 2.93 1nf3D1 GLY 176 H 0.16 0.43 0.41 -0.55 8.43 8.89 1nf3D1 GLY 176 HA2 0.03 0.03 0.35 -0.51 4.01 3.92 1nf3D1 GLY 176 HA3 0.11 0.11 0.31 -0.51 4.01 4.03 1nf3D1 SER 177 H 0.03 0.25 0.17 -0.55 8.46 8.36 1nf3D1 SER 177 HA 0.13 0.24 1.04 -0.75 4.49 5.15 1nf3D1 SER 177 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 1nf3D1 SER 177 HB3 0.05 0.02 -0.15 -0.04 3.93 3.81 1nf3D1 SER 178 H 0.11 0.99 0.26 -0.55 8.46 9.28 1nf3D1 SER 178 HA 0.18 0.14 0.87 -0.75 4.49 4.93 1nf3D1 SER 178 HB2 0.06 0.01 0.01 -0.04 3.95 3.98 1nf3D1 SER 178 HB3 0.08 0.05 -0.02 -0.04 3.93 4.00 1nf3D1 VAL 179 H 0.07 0.16 0.12 -0.55 8.24 8.04 1nf3D1 VAL 179 HA 0.04 0.25 0.94 -0.75 4.13 4.61 1nf3D1 VAL 179 HB 0.03 0.04 -0.07 -0.04 2.12 2.07 1nf3D1 VAL 179 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1nf3D1 VAL 179 HG23 0.03 -0.01 0.06 -0.04 0.95 0.99 1nf3D1 ARG 180 H 0.03 0.71 0.37 -0.55 8.46 9.02 1nf3D1 ARG 180 HA 0.03 0.16 0.90 -0.75 4.34 4.68 1nf3D1 ARG 180 HB2 0.03 -0.03 -0.05 -0.04 1.90 1.80 1nf3D1 ARG 180 HB3 0.03 0.05 -0.07 -0.04 1.80 1.77 1nf3D1 ARG 180 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 1nf3D1 ARG 180 HG3 0.04 -0.05 -0.75 -0.04 1.67 0.87 1nf3D1 ARG 180 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 1nf3D1 ARG 180 HD3 0.02 0.00 -0.08 -0.04 3.22 3.12 1nf3D1 VAL 181 H 0.02 0.17 0.13 -0.55 8.24 8.01 1nf3D1 VAL 181 HA 0.02 0.06 0.52 -0.75 4.13 3.98 1nf3D1 VAL 181 HB 0.02 -0.01 0.18 -0.04 2.12 2.26 1nf3D1 VAL 181 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1nf3D1 VAL 181 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 1nf3D1 THR 182 H 0.03 0.85 0.39 -0.55 8.28 9.00 1nf3D1 THR 182 HA 0.03 0.21 0.81 -0.75 4.39 4.68 1nf3D1 THR 182 HB 0.06 0.01 0.19 -0.04 4.32 4.54 1nf3D1 THR 182 HG23 0.04 0.04 -0.11 -0.04 1.22 1.15 1nf3D1 PRO 183 HA -0.05 0.12 0.46 -0.51 4.44 4.45 1nf3D1 PRO 183 HB2 -0.12 -0.00 0.06 -0.04 2.28 2.18 1nf3D1 PRO 183 HB3 -0.11 0.05 0.10 -0.04 2.02 2.01 1nf3D1 PRO 183 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1nf3D1 PRO 183 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1nf3D1 PRO 183 HD2 0.07 0.08 0.22 -0.04 3.68 4.00 1nf3D1 PRO 183 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1nf3D1 HIS 184 H 0.13 0.05 -0.21 -0.55 8.41 7.83 1nf3D1 HIS 184 HA 0.00 0.22 0.77 -0.75 4.63 4.87 1nf3D1 HIS 184 HB2 0.01 -0.03 0.00 -0.04 3.26 3.20 1nf3D1 HIS 184 HB3 0.01 0.01 0.05 -0.04 3.20 3.22 1nf3D1 HIS 184 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1nf3D1 HIS 184 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1nf3D1 GLY 185 H 0.06 0.15 -0.23 -0.55 8.43 7.86 1nf3D1 GLY 185 HA2 0.03 0.08 0.22 -0.51 4.01 3.83 1nf3D1 GLY 185 HA3 0.05 0.18 0.73 -0.51 4.01 4.45 1nf3D1 LEU 186 H 0.03 0.18 0.10 -0.55 8.37 8.13 1nf3D1 LEU 186 HA 0.03 0.19 0.58 -0.75 4.35 4.39 1nf3D1 LEU 186 HB2 0.02 -0.02 0.06 -0.04 1.64 1.67 1nf3D1 LEU 186 HB3 0.02 -0.01 0.20 -0.04 1.64 1.80 1nf3D1 LEU 186 HG 0.02 0.01 -0.22 -0.04 1.64 1.41 1nf3D1 LEU 186 HD13 0.02 0.01 -0.25 -0.04 0.93 0.67 1nf3D1 LEU 186 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1nf3D1 GLU 187 H 0.03 0.67 0.38 -0.55 8.60 9.13 1nf3D1 GLU 187 HA 0.02 0.19 0.91 -0.75 4.29 4.66 1nf3D1 GLU 187 HB2 0.03 0.02 0.01 -0.04 2.09 2.10 1nf3D1 GLU 187 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1nf3D1 GLU 187 HG2 0.03 0.03 -0.20 -0.04 2.34 2.15 1nf3D1 GLU 187 HG3 0.05 0.01 -0.27 -0.04 2.34 2.09 1nf3D1 LYS 188 H 0.02 0.19 0.13 -0.55 8.42 8.20 1nf3D1 LYS 188 HA 0.03 0.09 0.64 -0.75 4.32 4.33 1nf3D1 LYS 188 HB2 0.02 0.02 0.04 -0.04 1.87 1.90 1nf3D1 LYS 188 HB3 0.02 -0.01 0.19 -0.04 1.79 1.94 1nf3D1 LYS 188 HG2 0.03 0.01 -0.28 -0.04 1.46 1.18 1nf3D1 LYS 188 HG3 0.03 -0.01 -0.12 -0.04 1.46 1.32 1nf3D1 LYS 188 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1nf3D1 LYS 188 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 1nf3D1 LYS 188 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 1nf3D1 LYS 188 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.87 1nf3D1 VAL 189 H 0.04 0.77 0.26 -0.55 8.24 8.76 1nf3D1 VAL 189 HA 0.03 0.18 0.93 -0.75 4.13 4.51 1nf3D1 VAL 189 HB 0.03 0.13 0.11 -0.04 2.12 2.35 1nf3D1 VAL 189 HG13 0.02 0.03 -0.09 -0.04 0.97 0.88 1nf3D1 VAL 189 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 1nf3D1 PRO 190 HA 0.07 0.15 0.71 -0.51 4.44 4.86 1nf3D1 PRO 190 HB2 0.03 0.04 0.09 -0.04 2.28 2.39 1nf3D1 PRO 190 HB3 0.03 -0.01 0.17 -0.04 2.02 2.18 1nf3D1 PRO 190 HG2 0.02 -0.00 0.17 -0.04 2.03 2.17 1nf3D1 PRO 190 HG3 0.02 0.02 0.12 -0.04 2.03 2.14 1nf3D1 PRO 190 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 1nf3D1 PRO 190 HD3 0.02 0.14 0.21 -0.04 3.65 3.98 1nf3D1 GLY 191 H 0.15 0.91 0.40 -0.55 8.43 9.34 1nf3D1 GLY 191 HA2 -0.07 0.19 0.83 -0.51 4.01 4.46 1nf3D1 GLY 191 HA3 -0.02 -0.00 0.10 -0.51 4.01 3.58 1nf3D1 ILE 192 H -0.36 0.30 0.17 -0.55 8.25 7.81 1nf3D1 ILE 192 HA 0.04 0.31 0.99 -0.75 4.18 4.77 1nf3D1 ILE 192 HB -0.11 0.06 0.12 -0.04 1.89 1.91 1nf3D1 ILE 192 HG12 -0.05 -0.07 -0.36 -0.04 1.49 0.97 1nf3D1 ILE 192 HG13 -0.03 0.02 -0.13 -0.04 1.21 1.03 1nf3D1 ILE 192 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 1nf3D1 ILE 192 HD13 0.02 0.03 -0.14 -0.04 0.88 0.74 1nf3D1 PHE 193 H 0.23 0.61 0.26 -0.55 8.34 8.89 1nf3D1 PHE 193 HA 0.02 0.21 1.05 -0.75 4.62 5.15 1nf3D1 PHE 193 HB2 0.02 -0.03 -0.14 -0.04 3.15 2.97 1nf3D1 PHE 193 HB3 0.01 0.08 -0.11 -0.04 3.06 3.00 1nf3D1 PHE 193 HD2 0.01 0.18 -0.41 -0.04 7.28 7.02 1nf3D1 PHE 193 HE2 0.00 -0.06 -0.30 -0.04 7.38 6.99 1nf3D1 PHE 193 HZ 0.00 0.07 -0.25 -0.04 7.32 7.10 1nf3D1 ILE 194 H 0.14 0.67 0.18 -0.55 8.25 8.69 1nf3D1 ILE 194 HA 0.19 0.20 0.66 -0.75 4.18 4.48 1nf3D1 ILE 194 HB 0.03 0.03 0.16 -0.04 1.89 2.07 1nf3D1 ILE 194 HG12 0.06 -0.00 -0.13 -0.04 1.49 1.38 1nf3D1 ILE 194 HG13 -0.03 0.07 -0.10 -0.04 1.21 1.12 1nf3D1 ILE 194 HG23 0.04 -0.02 -0.32 -0.04 0.93 0.59 1nf3D1 ILE 194 HD13 -0.35 0.00 -0.17 -0.04 0.88 0.32 1nf3D1 SER 195 H 0.16 0.56 0.27 -0.55 8.46 8.90 1nf3D1 SER 195 HA 0.07 0.17 0.81 -0.75 4.49 4.78 1nf3D1 SER 195 HB2 0.08 0.00 -0.00 -0.04 3.95 4.00 1nf3D1 SER 195 HB3 0.11 0.01 -0.14 -0.04 3.93 3.88 1nf3D1 ARG 196 H 0.04 0.26 0.15 -0.55 8.46 8.36 1nf3D1 ARG 196 HA -0.07 0.10 0.47 -0.75 4.34 4.10 1nf3D1 ARG 196 HB2 -0.03 0.20 -0.37 -0.04 1.90 1.66 1nf3D1 ARG 196 HB3 -0.42 -0.12 -0.15 -0.04 1.80 1.07 1nf3D1 ARG 196 HG2 -0.24 0.09 -0.09 -0.04 1.67 1.38 1nf3D1 ARG 196 HG3 -0.08 0.05 0.09 -0.04 1.67 1.69 1nf3D1 ARG 196 HD2 -0.15 -0.07 -0.13 -0.04 3.22 2.83 1nf3D1 ARG 196 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.11 1nf3D1 LEU 197 H -0.11 0.29 0.15 -0.55 8.37 8.16 1nf3D1 LEU 197 HA -0.04 0.20 0.96 -0.75 4.35 4.71 1nf3D1 LEU 197 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.57 1nf3D1 LEU 197 HB3 -0.02 0.06 0.04 -0.04 1.64 1.68 1nf3D1 LEU 197 HG -0.03 -0.16 -0.26 -0.04 1.64 1.14 1nf3D1 LEU 197 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1nf3D1 LEU 197 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.64 1nf3D1 VAL 198 H -0.05 0.44 0.02 -0.55 8.24 8.10 1nf3D1 VAL 198 HA -0.07 0.15 0.51 -0.75 4.13 3.97 1nf3D1 VAL 198 HB 0.02 -0.11 0.09 -0.04 2.12 2.07 1nf3D1 VAL 198 HG13 0.03 0.06 -0.11 -0.04 0.97 0.91 1nf3D1 VAL 198 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1nf3D1 PRO 199 HA -0.01 0.03 0.46 -0.51 4.44 4.40 1nf3D1 PRO 199 HB2 -0.00 0.03 0.10 -0.04 2.28 2.37 1nf3D1 PRO 199 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1nf3D1 PRO 199 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 1nf3D1 PRO 199 HG3 -0.02 0.07 0.11 -0.04 2.03 2.16 1nf3D1 PRO 199 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 1nf3D1 PRO 199 HD3 -0.03 0.18 0.31 -0.04 3.65 4.07 1nf3D1 GLY 200 H -0.01 0.16 0.18 -0.55 8.43 8.22 1nf3D1 GLY 200 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 1nf3D1 GLY 200 HA3 -0.00 0.10 0.53 -0.51 4.01 4.13 1nf3D1 GLY 201 H 0.01 0.37 -0.44 -0.55 8.43 7.81 1nf3D1 GLY 201 HA2 0.02 0.11 0.31 -0.51 4.01 3.94 1nf3D1 GLY 201 HA3 0.03 -0.04 0.26 -0.51 4.01 3.75 1nf3D1 LEU 202 H 0.04 0.19 0.06 -0.55 8.37 8.12 1nf3D1 LEU 202 HA 0.02 0.10 0.43 -0.75 4.35 4.15 1nf3D1 LEU 202 HB2 0.05 0.01 0.14 -0.04 1.64 1.79 1nf3D1 LEU 202 HB3 0.07 0.18 0.21 -0.04 1.64 2.06 1nf3D1 LEU 202 HG 0.06 -0.02 -0.20 -0.04 1.64 1.44 1nf3D1 LEU 202 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1nf3D1 LEU 202 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1nf3D1 ALA 203 H 0.11 0.47 0.18 -0.55 8.40 8.62 1nf3D1 ALA 203 HA 0.03 0.04 0.33 -0.75 4.34 3.98 1nf3D1 ALA 203 HB3 0.13 0.03 -0.04 -0.04 1.41 1.49 1nf3D1 GLN 204 H 0.03 0.08 -0.27 -0.55 8.47 7.76 1nf3D1 GLN 204 HA -0.02 0.05 0.35 -0.75 4.36 3.99 1nf3D1 GLN 204 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.09 1nf3D1 GLN 204 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1nf3D1 GLN 204 HG2 -0.01 0.10 -0.41 -0.04 2.40 2.04 1nf3D1 GLN 204 HG3 -0.01 -0.00 0.00 -0.04 2.39 2.33 1nf3D1 GLN 204 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 1nf3D1 GLN 204 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.62 1nf3D1 SER 205 H 0.01 0.54 -0.26 -0.55 8.46 8.21 1nf3D1 SER 205 HA -0.01 -0.03 0.35 -0.75 4.49 4.05 1nf3D1 SER 205 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 1nf3D1 SER 205 HB3 -0.00 0.06 0.06 -0.04 3.93 4.00 1nf3D1 THR 206 H -0.00 0.43 -0.29 -0.55 8.28 7.87 1nf3D1 THR 206 HA -0.01 0.08 0.46 -0.75 4.39 4.16 1nf3D1 THR 206 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 1nf3D1 THR 206 HG23 0.00 0.08 -0.03 -0.04 1.22 1.23 1nf3D1 GLY 207 H -0.02 0.37 -0.09 -0.55 8.43 8.14 1nf3D1 GLY 207 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 1nf3D1 GLY 207 HA3 -0.02 0.12 0.54 -0.51 4.01 4.14 1nf3D1 LEU 208 H -0.04 0.07 -0.31 -0.55 8.37 7.55 1nf3D1 LEU 208 HA -0.03 0.23 0.65 -0.75 4.35 4.44 1nf3D1 LEU 208 HB2 -0.04 -0.02 -0.07 -0.04 1.64 1.47 1nf3D1 LEU 208 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 1nf3D1 LEU 208 HG -0.02 0.15 -0.31 -0.04 1.64 1.43 1nf3D1 LEU 208 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1nf3D1 LEU 208 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 1nf3D1 LEU 209 H -0.08 0.21 -0.22 -0.55 8.37 7.74 1nf3D1 LEU 209 HA -0.12 0.17 0.77 -0.75 4.35 4.41 1nf3D1 LEU 209 HB2 -0.25 -0.06 -0.09 -0.04 1.64 1.20 1nf3D1 LEU 209 HB3 -0.35 -0.01 -0.12 -0.04 1.64 1.12 1nf3D1 LEU 209 HG -0.16 -0.07 -0.57 -0.04 1.64 0.80 1nf3D1 LEU 209 HD13 -0.55 -0.02 -0.16 -0.04 0.93 0.16 1nf3D1 LEU 209 HD23 -0.20 0.06 -0.05 -0.04 0.89 0.66 1nf3D1 ALA 210 H -0.08 0.21 0.07 -0.55 8.40 8.05 1nf3D1 ALA 210 HA -0.05 0.16 0.82 -0.75 4.34 4.52 1nf3D1 ALA 210 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.31 1nf3D1 VAL 211 H -0.02 0.12 0.04 -0.55 8.24 7.84 1nf3D1 VAL 211 HA 0.01 0.03 0.28 -0.75 4.13 3.70 1nf3D1 VAL 211 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 1nf3D1 VAL 211 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1nf3D1 VAL 211 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 1nf3D1 ASN 212 H 0.07 0.71 0.30 -0.55 8.53 9.06 1nf3D1 ASN 212 HA 0.12 0.03 0.34 -0.75 4.76 4.49 1nf3D1 ASN 212 HB2 0.02 0.09 -0.38 -0.04 2.88 2.56 1nf3D1 ASN 212 HB3 0.04 -0.04 0.09 -0.04 2.79 2.84 1nf3D1 ASN 212 HD21 -0.18 -0.02 0.03 -0.04 7.03 6.81 1nf3D1 ASN 212 HD22 0.05 0.01 0.13 -0.04 7.74 7.89 1nf3D1 ASP 213 H 0.04 0.42 -0.26 -0.55 8.40 8.05 1nf3D1 ASP 213 HA 0.04 0.10 0.50 -0.75 4.63 4.52 1nf3D1 ASP 213 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.64 1nf3D1 ASP 213 HB3 -0.04 0.04 -0.12 -0.04 2.70 2.53 1nf3D1 GLU 214 H -0.02 0.56 0.29 -0.55 8.60 8.88 1nf3D1 GLU 214 HA -0.45 0.12 0.85 -0.75 4.29 4.06 1nf3D1 GLU 214 HB2 -0.22 0.04 0.11 -0.04 2.09 1.97 1nf3D1 GLU 214 HB3 -0.17 -0.03 0.18 -0.04 1.99 1.93 1nf3D1 GLU 214 HG2 -0.36 0.05 -0.26 -0.04 2.34 1.74 1nf3D1 GLU 214 HG3 -1.02 0.04 0.06 -0.04 2.34 1.37 1nf3D1 VAL 215 H -0.29 0.84 0.31 -0.55 8.24 8.55 1nf3D1 VAL 215 HA -0.11 0.12 0.77 -0.75 4.13 4.16 1nf3D1 VAL 215 HB -0.07 -0.04 -0.03 -0.04 2.12 1.94 1nf3D1 VAL 215 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1nf3D1 VAL 215 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 1nf3D1 LEU 216 H -0.11 0.68 0.42 -0.55 8.37 8.81 1nf3D1 LEU 216 HA -0.11 0.18 1.08 -0.75 4.35 4.75 1nf3D1 LEU 216 HB2 -0.17 0.08 -0.02 -0.04 1.64 1.49 1nf3D1 LEU 216 HB3 -0.13 -0.06 -0.00 -0.04 1.64 1.41 1nf3D1 LEU 216 HG -0.23 0.02 -0.30 -0.04 1.64 1.09 1nf3D1 LEU 216 HD13 -0.51 0.00 -0.16 -0.04 0.93 0.22 1nf3D1 LEU 216 HD23 -0.15 0.03 -0.14 -0.04 0.89 0.59 1nf3D1 GLU 217 H -0.06 0.38 0.33 -0.55 8.60 8.70 1nf3D1 GLU 217 HA -0.02 0.23 0.74 -0.75 4.29 4.49 1nf3D1 GLU 217 HB2 -0.02 0.07 -0.31 -0.04 2.09 1.79 1nf3D1 GLU 217 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 1nf3D1 GLU 217 HG2 -0.00 -0.12 -0.40 -0.04 2.34 1.78 1nf3D1 GLU 217 HG3 -0.01 0.08 -0.67 -0.04 2.34 1.71 1nf3D1 VAL 218 H -0.00 0.72 0.15 -0.55 8.24 8.56 1nf3D1 VAL 218 HA 0.01 0.23 1.01 -0.75 4.13 4.63 1nf3D1 VAL 218 HB 0.01 0.03 0.06 -0.04 2.12 2.18 1nf3D1 VAL 218 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 1nf3D1 VAL 218 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 1nf3D1 ASN 219 H 0.01 0.87 0.31 -0.55 8.53 9.18 1nf3D1 ASN 219 HA 0.01 0.02 0.41 -0.75 4.76 4.45 1nf3D1 ASN 219 HB2 0.01 0.08 -0.02 -0.04 2.88 2.90 1nf3D1 ASN 219 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 1nf3D1 ASN 219 HD21 0.01 0.39 0.29 -0.04 7.03 7.68 1nf3D1 ASN 219 HD22 0.01 -0.03 0.11 -0.04 7.74 7.79 1nf3D1 GLY 220 H 0.00 0.06 -0.17 -0.55 8.43 7.78 1nf3D1 GLY 220 HA2 0.00 -0.03 0.25 -0.51 4.01 3.73 1nf3D1 GLY 220 HA3 0.00 0.13 0.45 -0.51 4.01 4.09 1nf3D1 ILE 221 H 0.00 0.46 -0.53 -0.55 8.25 7.63 1nf3D1 ILE 221 HA 0.00 0.20 1.09 -0.75 4.18 4.72 1nf3D1 ILE 221 HB 0.00 0.09 0.13 -0.04 1.89 2.06 1nf3D1 ILE 221 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 1nf3D1 ILE 221 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.12 1nf3D1 ILE 221 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.72 1nf3D1 ILE 221 HD13 0.00 -0.03 -0.28 -0.04 0.88 0.53 1nf3D1 GLU 222 H -0.00 0.17 0.12 -0.55 8.60 8.34 1nf3D1 GLU 222 HA -0.02 0.11 0.62 -0.75 4.29 4.26 1nf3D1 GLU 222 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 1nf3D1 GLU 222 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 1nf3D1 GLU 222 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1nf3D1 GLU 222 HG3 0.00 0.03 0.08 -0.04 2.34 2.40 1nf3D1 VAL 223 H -0.03 0.62 0.23 -0.55 8.24 8.50 1nf3D1 VAL 223 HA -0.01 0.18 0.54 -0.75 4.13 4.08 1nf3D1 VAL 223 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 1nf3D1 VAL 223 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.62 1nf3D1 VAL 223 HG23 -0.06 0.03 -0.14 -0.04 0.95 0.74 1nf3D1 SER 224 H -0.02 0.07 -0.18 -0.55 8.46 7.79 1nf3D1 SER 224 HA -0.01 0.08 0.53 -0.75 4.49 4.33 1nf3D1 SER 224 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 1nf3D1 SER 224 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1nf3D1 GLY 225 H -0.00 0.17 0.22 -0.55 8.43 8.27 1nf3D1 GLY 225 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 1nf3D1 GLY 225 HA3 0.00 0.17 0.69 -0.51 4.01 4.36 1nf3D1 LYS 226 H -0.00 0.47 -0.01 -0.55 8.42 8.33 1nf3D1 LYS 226 HA -0.00 0.11 0.89 -0.75 4.32 4.57 1nf3D1 LYS 226 HB2 -0.00 0.11 0.02 -0.04 1.87 1.96 1nf3D1 LYS 226 HB3 -0.00 -0.12 -0.04 -0.04 1.79 1.59 1nf3D1 LYS 226 HG2 -0.00 0.05 -0.48 -0.04 1.46 0.98 1nf3D1 LYS 226 HG3 -0.00 0.04 -0.14 -0.04 1.46 1.32 1nf3D1 LYS 226 HD2 -0.00 -0.11 -0.07 -0.04 1.69 1.47 1nf3D1 LYS 226 HD3 -0.00 0.08 -0.17 -0.04 1.68 1.55 1nf3D1 LYS 226 HE2 -0.00 0.07 -0.12 -0.04 2.99 2.89 1nf3D1 LYS 226 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 1nf3D1 SER 227 H 0.00 0.10 0.13 -0.55 8.46 8.14 1nf3D1 SER 227 HA 0.01 0.18 0.51 -0.75 4.49 4.44 1nf3D1 SER 227 HB2 0.00 -0.03 0.16 -0.04 3.95 4.05 1nf3D1 SER 227 HB3 0.00 0.14 0.11 -0.04 3.93 4.14 1nf3D1 LEU 228 H 0.01 0.18 0.17 -0.55 8.37 8.19 1nf3D1 LEU 228 HA 0.02 0.16 0.39 -0.75 4.35 4.16 1nf3D1 LEU 228 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 1nf3D1 LEU 228 HB3 0.01 -0.05 0.15 -0.04 1.64 1.72 1nf3D1 LEU 228 HG 0.01 -0.00 -0.22 -0.04 1.64 1.39 1nf3D1 LEU 228 HD13 0.04 0.04 -0.24 -0.04 0.93 0.74 1nf3D1 LEU 228 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 1nf3D1 ASP 229 H 0.00 0.11 -0.06 -0.55 8.40 7.90 1nf3D1 ASP 229 HA -0.01 0.11 0.37 -0.75 4.63 4.34 1nf3D1 ASP 229 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.69 1nf3D1 ASP 229 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.69 1nf3D1 GLN 230 H -0.00 0.04 -0.41 -0.55 8.47 7.55 1nf3D1 GLN 230 HA -0.01 0.08 0.44 -0.75 4.36 4.12 1nf3D1 GLN 230 HB2 -0.00 0.05 0.09 -0.04 2.15 2.25 1nf3D1 GLN 230 HB3 -0.00 0.09 -0.04 -0.04 2.02 2.03 1nf3D1 GLN 230 HG2 -0.00 0.06 0.02 -0.04 2.40 2.44 1nf3D1 GLN 230 HG3 -0.00 -0.10 0.02 -0.04 2.39 2.27 1nf3D1 GLN 230 HE21 -0.00 0.08 0.04 -0.04 6.97 7.04 1nf3D1 GLN 230 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1nf3D1 VAL 231 H 0.00 0.49 -0.18 -0.55 8.24 8.00 1nf3D1 VAL 231 HA 0.00 0.07 0.36 -0.75 4.13 3.81 1nf3D1 VAL 231 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1nf3D1 VAL 231 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1nf3D1 VAL 231 HG23 -0.00 0.06 -0.11 -0.04 0.95 0.87 1nf3D1 THR 232 H -0.00 0.54 -0.21 -0.55 8.28 8.06 1nf3D1 THR 232 HA -0.03 0.01 0.38 -0.75 4.39 3.99 1nf3D1 THR 232 HB -0.02 0.16 0.16 -0.04 4.32 4.57 1nf3D1 THR 232 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 1nf3D1 ASP 233 H -0.01 0.55 -0.13 -0.55 8.40 8.26 1nf3D1 ASP 233 HA -0.02 0.00 0.43 -0.75 4.63 4.29 1nf3D1 ASP 233 HB2 -0.01 0.10 0.18 -0.04 2.71 2.94 1nf3D1 ASP 233 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.64 1nf3D1 MET 234 H -0.01 0.61 -0.16 -0.55 8.47 8.37 1nf3D1 MET 234 HA -0.00 0.01 0.33 -0.75 4.52 4.10 1nf3D1 MET 234 HB2 0.00 0.11 0.12 -0.04 2.15 2.34 1nf3D1 MET 234 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.96 1nf3D1 MET 234 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.55 1nf3D1 MET 234 HG3 -0.00 0.30 0.07 -0.04 2.56 2.88 1nf3D1 MET 234 HE3 0.00 0.02 -0.03 -0.04 2.10 2.04 1nf3D1 MET 235 H -0.01 0.50 -0.29 -0.55 8.47 8.13 1nf3D1 MET 235 HA 0.01 0.03 0.49 -0.75 4.52 4.30 1nf3D1 MET 235 HB2 -0.03 0.14 0.13 -0.04 2.15 2.35 1nf3D1 MET 235 HB3 -0.05 -0.06 -0.05 -0.04 2.03 1.84 1nf3D1 MET 235 HG2 0.09 -0.04 -0.06 -0.04 2.63 2.57 1nf3D1 MET 235 HG3 0.04 0.05 -0.06 -0.04 2.56 2.55 1nf3D1 MET 235 HE3 0.09 -0.02 -0.20 -0.04 2.10 1.93 1nf3D1 ILE 236 H -0.03 0.49 -0.09 -0.55 8.25 8.07 1nf3D1 ILE 236 HA -0.03 0.00 0.48 -0.75 4.18 3.88 1nf3D1 ILE 236 HB -0.02 0.12 0.17 -0.04 1.89 2.11 1nf3D1 ILE 236 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.37 1nf3D1 ILE 236 HG13 -0.05 0.20 0.09 -0.04 1.21 1.40 1nf3D1 ILE 236 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1nf3D1 ILE 236 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.73 1nf3D1 ALA 237 H -0.01 0.56 -0.20 -0.55 8.40 8.20 1nf3D1 ALA 237 HA -0.01 0.03 0.46 -0.75 4.34 4.06 1nf3D1 ALA 237 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1nf3D1 ASN 238 H 0.00 0.34 -0.28 -0.55 8.53 8.05 1nf3D1 ASN 238 HA 0.00 0.14 0.73 -0.75 4.76 4.87 1nf3D1 ASN 238 HB2 0.02 0.02 0.06 -0.04 2.88 2.93 1nf3D1 ASN 238 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1nf3D1 ASN 238 HD21 0.00 -0.08 -0.02 -0.04 7.03 6.89 1nf3D1 ASN 238 HD22 0.01 0.53 0.08 -0.04 7.74 8.32 1nf3D1 SER 239 H -0.00 0.20 -0.64 -0.55 8.46 7.47 1nf3D1 SER 239 HA 0.01 -0.02 0.29 -0.75 4.49 4.02 1nf3D1 SER 239 HB2 -0.01 0.25 0.22 -0.04 3.95 4.37 1nf3D1 SER 239 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 1nf3D1 ARG 240 H 0.00 0.11 -0.38 -0.55 8.46 7.64 1nf3D1 ARG 240 HA -0.00 0.04 0.44 -0.75 4.34 4.07 1nf3D1 ARG 240 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1nf3D1 ARG 240 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 1nf3D1 ARG 240 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.53 1nf3D1 ARG 240 HG3 -0.01 0.04 -0.12 -0.04 1.67 1.54 1nf3D1 ARG 240 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1nf3D1 ARG 240 HD3 -0.02 0.07 -0.02 -0.04 3.22 3.21 1nf3D1 ASN 241 H 0.01 0.38 -0.22 -0.55 8.53 8.14 1nf3D1 ASN 241 HA 0.01 0.15 0.76 -0.75 4.76 4.93 1nf3D1 ASN 241 HB2 0.00 -0.03 -0.17 -0.04 2.88 2.64 1nf3D1 ASN 241 HB3 0.01 -0.04 0.18 -0.04 2.79 2.89 1nf3D1 ASN 241 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1nf3D1 ASN 241 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1nf3D1 LEU 242 H 0.03 0.62 0.16 -0.55 8.37 8.63 1nf3D1 LEU 242 HA 0.03 0.09 0.80 -0.75 4.35 4.51 1nf3D1 LEU 242 HB2 0.05 0.13 -0.12 -0.04 1.64 1.66 1nf3D1 LEU 242 HB3 0.06 -0.01 0.15 -0.04 1.64 1.80 1nf3D1 LEU 242 HG 0.08 -0.08 -0.30 -0.04 1.64 1.29 1nf3D1 LEU 242 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 1nf3D1 LEU 242 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 1nf3D1 ILE 243 H 0.02 0.17 0.17 -0.55 8.25 8.06 1nf3D1 ILE 243 HA 0.02 0.46 1.08 -0.75 4.18 4.98 1nf3D1 ILE 243 HB 0.01 0.07 -0.06 -0.04 1.89 1.87 1nf3D1 ILE 243 HG12 0.01 0.16 -0.16 -0.04 1.49 1.46 1nf3D1 ILE 243 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.05 1nf3D1 ILE 243 HG23 0.01 -0.06 0.21 -0.04 0.93 1.04 1nf3D1 ILE 243 HD13 0.01 -0.04 -0.36 -0.04 0.88 0.45 1nf3D1 ILE 244 H 0.01 0.58 0.21 -0.55 8.25 8.50 1nf3D1 ILE 244 HA 0.01 0.28 1.15 -0.75 4.18 4.87 1nf3D1 ILE 244 HB 0.07 -0.04 -0.05 -0.04 1.89 1.84 1nf3D1 ILE 244 HG12 -0.04 -0.01 -0.38 -0.04 1.49 1.02 1nf3D1 ILE 244 HG13 0.01 0.08 -0.00 -0.04 1.21 1.25 1nf3D1 ILE 244 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 1nf3D1 ILE 244 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 1nf3D1 THR 245 H -0.02 0.57 0.36 -0.55 8.28 8.64 1nf3D1 THR 245 HA -0.03 0.31 1.12 -0.75 4.39 5.03 1nf3D1 THR 245 HB -0.05 -0.13 0.13 -0.04 4.32 4.23 1nf3D1 THR 245 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 1nf3D1 VAL 246 H -0.06 0.64 0.39 -0.55 8.24 8.66 1nf3D1 VAL 246 HA -0.13 0.12 1.15 -0.75 4.13 4.51 1nf3D1 VAL 246 HB -0.09 0.04 -0.05 -0.04 2.12 1.98 1nf3D1 VAL 246 HG13 -0.10 -0.04 -0.28 -0.04 0.97 0.51 1nf3D1 VAL 246 HG23 -0.07 0.03 -0.06 -0.04 0.95 0.81 1nf3D1 ARG 247 H -0.12 0.60 0.22 -0.55 8.46 8.61 1nf3D1 ARG 247 HA -0.03 0.37 1.00 -0.75 4.34 4.93 1nf3D1 ARG 247 HB2 -0.21 -0.07 0.01 -0.04 1.90 1.59 1nf3D1 ARG 247 HB3 -0.09 -0.12 0.24 -0.04 1.80 1.79 1nf3D1 ARG 247 HG2 0.03 0.06 -0.06 -0.04 1.67 1.67 1nf3D1 ARG 247 HG3 0.10 0.26 0.09 -0.04 1.67 2.08 1nf3D1 ARG 247 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 1nf3D1 ARG 247 HD3 0.03 -0.05 0.02 -0.04 3.22 3.17 1nf3D1 PRO 248 HA -0.01 -0.14 0.45 -0.51 4.44 4.23 1nf3D1 PRO 248 HB2 0.01 0.04 -0.04 -0.04 2.28 2.24 1nf3D1 PRO 248 HB3 -0.01 0.03 0.02 -0.04 2.02 2.03 1nf3D1 PRO 248 HG2 0.00 0.07 -0.09 -0.04 2.03 1.98 1nf3D1 PRO 248 HG3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1nf3D1 PRO 248 HD2 0.03 0.32 0.05 -0.04 3.68 4.04 1nf3D1 PRO 248 HD3 -0.01 0.22 -0.11 -0.04 3.65 3.72 1nf3D1 ALA 249 H 0.02 0.02 0.09 -0.55 8.40 7.98 1nf3D1 ALA 249 HA 0.04 0.10 0.57 -0.75 4.34 4.30 1nf3D1 ALA 249 HB3 0.04 0.04 -0.14 -0.04 1.41 1.30 1nf3D1 ASN 250 H 0.02 0.12 0.11 -0.55 8.53 8.24 1nf3D1 ASN 250 HA 0.01 0.17 0.78 -0.75 4.76 4.96 1nf3D1 ASN 250 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 1nf3D1 ASN 250 HB3 0.01 0.03 -0.10 -0.04 2.79 2.69 1nf3D1 ASN 250 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 1nf3D1 ASN 250 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.66 1nf3D1 GLN 251 H 0.00 0.17 0.08 -0.55 8.47 8.18 1nf3D1 GLN 251 HA 0.00 0.05 0.57 -0.75 4.36 4.23 1nf3D1 GLN 251 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 1nf3D1 GLN 251 HB3 -0.00 0.07 -0.02 -0.04 2.02 2.02 1nf3D1 GLN 251 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.31 1nf3D1 GLN 251 HG3 -0.00 0.01 -0.09 -0.04 2.39 2.27 1nf3D1 GLN 251 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1nf3D1 GLN 251 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 1nf3D1 ARG 252 H -0.00 0.10 0.15 -0.55 8.46 8.15 1nf3D1 ARG 252 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1nf3D1 ARG 252 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 1nf3D1 ARG 252 HB3 -0.00 0.10 -0.01 -0.04 1.80 1.85 1nf3D1 ARG 252 HG2 -0.00 0.00 0.04 -0.04 1.67 1.68 1nf3D1 ARG 252 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1nf3D1 ARG 252 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1nf3D1 ARG 252 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1nf3D1 ASN 253 H 0.00 0.06 0.09 -0.55 8.53 8.14 1nf3D1 ASN 253 HA -0.00 0.20 0.45 -0.75 4.76 4.65 1nf3D1 ASN 253 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 1nf3D1 ASN 253 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 1nf3D1 ASN 253 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1nf3D1 ASN 253 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69