============================================================================= 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. PHE 5 1.000 20.841 5.494 1.098 -99.200 -91.000 TYR 22 0.840 -12.711 4.478 -0.188 -99.200 -91.000 PHE 24 1.000 -7.315 3.861 -1.557 -99.200 -91.000 HIS 27 0.900 -1.155 -1.598 -10.216 -99.200 -91.000 PHE 36 1.000 1.892 -5.798 -6.687 -99.200 -91.000 HIS 70 0.900 -8.251 -9.593 -7.104 -99.200 -91.000 PHE 96 1.000 14.938 7.403 -10.520 -99.200 -91.000 PHE 97 1.000 20.768 1.852 -6.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxoA9 GLY 143 HA2 0.01 -0.04 0.17 -0.51 4.01 3.63 2jxoA9 GLY 143 HA3 0.01 -0.04 0.11 -0.51 4.01 3.58 2jxoA9 ILE 144 H 0.01 0.16 0.07 -0.55 8.25 7.95 2jxoA9 ILE 144 HA 0.01 0.13 0.95 -0.75 4.18 4.51 2jxoA9 ILE 144 HB 0.01 0.02 -0.11 -0.04 1.89 1.77 2jxoA9 ILE 144 HG12 0.01 -0.04 0.10 -0.04 1.49 1.52 2jxoA9 ILE 144 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 2jxoA9 ILE 144 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 2jxoA9 ILE 144 HD13 0.02 -0.08 -0.16 -0.04 0.88 0.62 2jxoA9 ASP 145 H 0.02 0.06 0.11 -0.55 8.40 8.03 2jxoA9 ASP 145 HA 0.03 0.15 0.46 -0.75 4.63 4.51 2jxoA9 ASP 145 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 2jxoA9 ASP 145 HB3 0.03 -0.12 0.04 -0.04 2.70 2.61 2jxoA9 PRO 146 HA 0.03 0.11 0.34 -0.51 4.44 4.41 2jxoA9 PRO 146 HB2 0.03 0.04 0.03 -0.04 2.28 2.35 2jxoA9 PRO 146 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2jxoA9 PRO 146 HG2 0.07 -0.09 0.13 -0.04 2.03 2.09 2jxoA9 PRO 146 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 2jxoA9 PRO 146 HD2 0.04 0.02 0.21 -0.04 3.68 3.91 2jxoA9 PRO 146 HD3 0.03 0.23 0.21 -0.04 3.65 4.07 2jxoA9 PHE 147 H 0.16 0.02 -0.06 -0.55 8.34 7.92 2jxoA9 PHE 147 HA -0.03 0.17 0.63 -0.75 4.62 4.64 2jxoA9 PHE 147 HB2 -0.03 -0.03 0.08 -0.04 3.15 3.13 2jxoA9 PHE 147 HB3 -0.04 -0.03 0.12 -0.04 3.06 3.06 2jxoA9 PHE 147 HD2 -0.06 0.02 0.03 -0.04 7.28 7.23 2jxoA9 PHE 147 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.23 2jxoA9 PHE 147 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.15 2jxoA9 THR 148 H 0.09 0.00 -0.10 -0.55 8.28 7.73 2jxoA9 THR 148 HA 0.01 -0.05 0.27 -0.75 4.39 3.87 2jxoA9 THR 148 HB -0.08 -0.03 -0.11 -0.04 4.32 4.06 2jxoA9 THR 148 HG23 0.03 -0.01 0.13 -0.04 1.22 1.33 2jxoA9 MET 149 H -0.01 -0.05 0.13 -0.55 8.47 8.00 2jxoA9 MET 149 HA -0.02 0.29 0.96 -0.75 4.52 4.99 2jxoA9 MET 149 HB2 0.01 -0.13 0.16 -0.04 2.15 2.14 2jxoA9 MET 149 HB3 0.01 0.10 0.01 -0.04 2.03 2.10 2jxoA9 MET 149 HG2 0.01 0.11 -0.00 -0.04 2.63 2.71 2jxoA9 MET 149 HG3 0.01 -0.14 -0.30 -0.04 2.56 2.09 2jxoA9 MET 149 HE3 0.01 0.01 -0.02 -0.04 2.10 2.07 2jxoA9 LEU 150 H -0.00 -0.03 0.22 -0.55 8.37 8.01 2jxoA9 LEU 150 HA -0.01 0.27 0.87 -0.75 4.35 4.73 2jxoA9 LEU 150 HB2 -0.00 0.06 -0.03 -0.04 1.64 1.63 2jxoA9 LEU 150 HB3 0.00 -0.04 0.03 -0.04 1.64 1.60 2jxoA9 LEU 150 HG 0.00 0.01 -0.14 -0.04 1.64 1.48 2jxoA9 LEU 150 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 2jxoA9 LEU 150 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2jxoA9 ARG 151 H -0.00 -0.29 0.14 -0.55 8.46 7.76 2jxoA9 ARG 151 HA 0.01 0.10 0.40 -0.75 4.34 4.10 2jxoA9 ARG 151 HB2 0.01 0.15 0.05 -0.04 1.90 2.07 2jxoA9 ARG 151 HB3 0.01 -0.14 0.17 -0.04 1.80 1.80 2jxoA9 ARG 151 HG2 -0.01 -0.15 -0.03 -0.04 1.67 1.45 2jxoA9 ARG 151 HG3 -0.00 0.02 -0.07 -0.04 1.67 1.58 2jxoA9 ARG 151 HD2 0.02 0.07 0.00 -0.04 3.22 3.27 2jxoA9 ARG 151 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 2jxoA9 PRO 152 HA 0.01 0.08 0.67 -0.51 4.44 4.68 2jxoA9 PRO 152 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 2jxoA9 PRO 152 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2jxoA9 PRO 152 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 2jxoA9 PRO 152 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2jxoA9 PRO 152 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2jxoA9 PRO 152 HD3 0.01 0.10 0.13 -0.04 3.65 3.85 2jxoA9 ARG 153 H 0.01 0.78 0.48 -0.55 8.46 9.17 2jxoA9 ARG 153 HA 0.01 0.11 0.77 -0.75 4.34 4.47 2jxoA9 ARG 153 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.79 2jxoA9 ARG 153 HB3 0.01 0.09 -0.05 -0.04 1.80 1.81 2jxoA9 ARG 153 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 2jxoA9 ARG 153 HG3 0.00 0.03 -0.12 -0.04 1.67 1.55 2jxoA9 ARG 153 HD2 0.00 -0.12 -0.31 -0.04 3.22 2.76 2jxoA9 ARG 153 HD3 0.01 0.06 -0.12 -0.04 3.22 3.13 2jxoA9 LEU 154 H 0.01 0.17 0.17 -0.55 8.37 8.18 2jxoA9 LEU 154 HA 0.02 0.07 0.87 -0.75 4.35 4.55 2jxoA9 LEU 154 HB2 0.01 0.00 0.02 -0.04 1.64 1.64 2jxoA9 LEU 154 HB3 0.01 0.01 0.16 -0.04 1.64 1.78 2jxoA9 LEU 154 HG 0.02 0.05 -0.33 -0.04 1.64 1.35 2jxoA9 LEU 154 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2jxoA9 LEU 154 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jxoA9 CYS 155 H 0.02 0.65 0.46 -0.55 8.50 9.08 2jxoA9 CYS 155 HA 0.03 0.29 0.88 -0.75 4.58 5.03 2jxoA9 CYS 155 HB2 0.04 -0.04 -0.20 -0.04 2.97 2.73 2jxoA9 CYS 155 HB3 0.04 0.01 0.08 -0.04 2.97 3.06 2jxoA9 THR 156 H 0.03 0.39 0.08 -0.55 8.28 8.23 2jxoA9 THR 156 HA 0.04 0.17 0.96 -0.75 4.39 4.81 2jxoA9 THR 156 HB 0.02 0.04 0.15 -0.04 4.32 4.50 2jxoA9 THR 156 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 2jxoA9 MET 157 H 0.06 0.45 0.17 -0.55 8.47 8.60 2jxoA9 MET 157 HA 0.03 0.22 0.96 -0.75 4.52 4.98 2jxoA9 MET 157 HB2 0.03 0.01 -0.19 -0.04 2.15 1.95 2jxoA9 MET 157 HB3 0.07 0.00 -0.15 -0.04 2.03 1.91 2jxoA9 MET 157 HG2 0.13 0.02 0.03 -0.04 2.63 2.77 2jxoA9 MET 157 HG3 0.09 -0.05 -0.07 -0.04 2.56 2.49 2jxoA9 MET 157 HE3 0.33 -0.01 -0.10 -0.04 2.10 2.28 2jxoA9 LYS 158 H 0.01 0.19 0.14 -0.55 8.42 8.21 2jxoA9 LYS 158 HA 0.03 0.29 1.07 -0.75 4.32 4.95 2jxoA9 LYS 158 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 2jxoA9 LYS 158 HB3 0.00 -0.02 0.00 -0.04 1.79 1.74 2jxoA9 LYS 158 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2jxoA9 LYS 158 HG3 0.02 -0.05 -0.21 -0.04 1.46 1.18 2jxoA9 LYS 158 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2jxoA9 LYS 158 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2jxoA9 LYS 158 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2jxoA9 LYS 158 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 2jxoA9 LYS 159 H 0.04 0.43 0.14 -0.55 8.42 8.48 2jxoA9 LYS 159 HA -0.01 0.30 0.45 -0.75 4.32 4.30 2jxoA9 LYS 159 HB2 0.16 0.07 0.08 -0.04 1.87 2.13 2jxoA9 LYS 159 HB3 0.05 -0.12 0.37 -0.04 1.79 2.05 2jxoA9 LYS 159 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.44 2jxoA9 LYS 159 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.40 2jxoA9 LYS 159 HD2 -0.24 -0.10 -0.07 -0.04 1.69 1.25 2jxoA9 LYS 159 HD3 -0.27 0.03 -0.19 -0.04 1.68 1.20 2jxoA9 LYS 159 HE2 -1.07 -0.16 -0.06 -0.04 2.99 1.66 2jxoA9 LYS 159 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.78 2jxoA9 GLY 160 H -0.01 0.05 0.14 -0.55 8.43 8.07 2jxoA9 GLY 160 HA2 -0.02 0.01 0.34 -0.51 4.01 3.82 2jxoA9 GLY 160 HA3 -0.03 0.10 0.38 -0.51 4.01 3.95 2jxoA9 PRO 161 HA -0.06 0.09 0.48 -0.51 4.44 4.44 2jxoA9 PRO 161 HB2 -0.04 0.04 0.10 -0.04 2.28 2.35 2jxoA9 PRO 161 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 2jxoA9 PRO 161 HG2 -0.03 0.07 0.01 -0.04 2.03 2.04 2jxoA9 PRO 161 HG3 -0.02 0.02 0.08 -0.04 2.03 2.06 2jxoA9 PRO 161 HD2 -0.03 0.16 0.23 -0.04 3.68 4.00 2jxoA9 PRO 161 HD3 -0.02 0.07 0.20 -0.04 3.65 3.86 2jxoA9 SER 162 H -0.07 0.26 -0.27 -0.55 8.46 7.83 2jxoA9 SER 162 HA -0.07 0.08 0.67 -0.75 4.49 4.42 2jxoA9 SER 162 HB2 -0.07 -0.08 0.02 -0.04 3.95 3.78 2jxoA9 SER 162 HB3 -0.05 -0.06 0.09 -0.04 3.93 3.86 2jxoA9 GLY 163 H -0.16 0.38 -0.14 -0.55 8.43 7.96 2jxoA9 GLY 163 HA2 -0.51 0.04 0.23 -0.51 4.01 3.26 2jxoA9 GLY 163 HA3 -0.34 0.06 0.76 -0.51 4.01 3.98 2jxoA9 TYR 164 H -0.48 0.03 0.18 -0.55 8.29 7.47 2jxoA9 TYR 164 HA -0.45 0.27 0.84 -0.75 4.56 4.47 2jxoA9 TYR 164 HB2 -0.67 -0.10 0.10 -0.04 3.06 2.35 2jxoA9 TYR 164 HB3 -1.85 0.04 -0.01 -0.04 2.98 1.11 2jxoA9 TYR 164 HD2 -0.09 0.04 -0.10 -0.04 7.15 6.96 2jxoA9 TYR 164 HE2 0.01 0.05 -0.04 -0.04 6.85 6.82 2jxoA9 GLY 165 H -0.16 0.06 0.19 -0.55 8.43 7.97 2jxoA9 GLY 165 HA2 -0.04 0.09 0.35 -0.51 4.01 3.90 2jxoA9 GLY 165 HA3 -0.08 0.06 0.49 -0.51 4.01 3.97 2jxoA9 PHE 166 H -0.04 0.10 -0.10 -0.55 8.34 7.75 2jxoA9 PHE 166 HA 0.05 0.13 0.79 -0.75 4.62 4.84 2jxoA9 PHE 166 HB2 0.04 0.04 0.16 -0.04 3.15 3.36 2jxoA9 PHE 166 HB3 0.05 0.01 -0.13 -0.04 3.06 2.94 2jxoA9 PHE 166 HD2 0.05 -0.01 -0.27 -0.04 7.28 7.02 2jxoA9 PHE 166 HE2 -0.09 0.02 -0.12 -0.04 7.38 7.16 2jxoA9 PHE 166 HZ -0.24 0.12 -0.12 -0.04 7.32 7.04 2jxoA9 ASN 167 H 0.18 0.62 0.36 -0.55 8.53 9.15 2jxoA9 ASN 167 HA 0.14 0.21 0.85 -0.75 4.76 5.21 2jxoA9 ASN 167 HB2 0.06 -0.16 0.06 -0.04 2.88 2.80 2jxoA9 ASN 167 HB3 0.06 0.07 0.05 -0.04 2.79 2.92 2jxoA9 ASN 167 HD21 0.17 0.33 0.12 -0.04 7.03 7.61 2jxoA9 ASN 167 HD22 0.10 -0.02 -0.19 -0.04 7.74 7.59 2jxoA9 LEU 168 H 0.03 0.28 0.20 -0.55 8.37 8.34 2jxoA9 LEU 168 HA 0.03 0.09 1.09 -0.75 4.35 4.81 2jxoA9 LEU 168 HB2 -0.08 0.00 0.02 -0.04 1.64 1.54 2jxoA9 LEU 168 HB3 -0.11 0.05 -0.04 -0.04 1.64 1.50 2jxoA9 LEU 168 HG -0.29 0.04 -0.15 -0.04 1.64 1.20 2jxoA9 LEU 168 HD13 -0.29 0.05 -0.12 -0.04 0.93 0.53 2jxoA9 LEU 168 HD23 -0.33 0.01 -0.36 -0.04 0.89 0.17 2jxoA9 HIS 169 H 0.15 0.74 0.33 -0.55 8.41 9.09 2jxoA9 HIS 169 HA -0.01 0.12 0.85 -0.75 4.63 4.84 2jxoA9 HIS 169 HB2 0.03 0.05 0.04 -0.04 3.26 3.34 2jxoA9 HIS 169 HB3 0.02 -0.04 -0.16 -0.04 3.20 2.98 2jxoA9 HIS 169 HD2 0.07 0.02 -0.13 -0.04 6.97 6.89 2jxoA9 HIS 169 HE1 0.14 0.10 -0.24 -0.04 7.75 7.71 2jxoA9 SER 170 H 0.00 0.24 0.20 -0.55 8.46 8.35 2jxoA9 SER 170 HA -0.37 0.19 0.91 -0.75 4.49 4.46 2jxoA9 SER 170 HB2 -0.18 -0.05 -0.16 -0.04 3.95 3.52 2jxoA9 SER 170 HB3 0.07 0.01 -0.05 -0.04 3.93 3.92 2jxoA9 ASP 171 H -0.16 0.18 0.13 -0.55 8.40 8.00 2jxoA9 ASP 171 HA -0.02 0.21 0.95 -0.75 4.63 5.01 2jxoA9 ASP 171 HB2 0.02 0.06 -0.06 -0.04 2.71 2.69 2jxoA9 ASP 171 HB3 0.01 -0.11 0.21 -0.04 2.70 2.76 2jxoA9 LYS 172 H -0.03 0.08 0.21 -0.55 8.42 8.13 2jxoA9 LYS 172 HA -0.03 0.22 0.72 -0.75 4.32 4.48 2jxoA9 LYS 172 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 2jxoA9 LYS 172 HB3 -0.01 -0.09 0.21 -0.04 1.79 1.86 2jxoA9 LYS 172 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2jxoA9 LYS 172 HG3 0.01 0.06 0.06 -0.04 1.46 1.54 2jxoA9 LYS 172 HD2 -0.02 0.07 -0.09 -0.04 1.69 1.61 2jxoA9 LYS 172 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.67 2jxoA9 LYS 172 HE2 -0.02 -0.19 0.14 -0.04 2.99 2.88 2jxoA9 LYS 172 HE3 -0.02 0.05 0.04 -0.04 2.99 3.03 2jxoA9 SER 173 H -0.03 0.18 0.15 -0.55 8.46 8.22 2jxoA9 SER 173 HA -0.02 0.19 0.81 -0.75 4.49 4.71 2jxoA9 SER 173 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 2jxoA9 SER 173 HB3 -0.01 -0.01 0.22 -0.04 3.93 4.09 2jxoA9 LYS 174 H -0.02 -0.05 -0.21 -0.55 8.42 7.59 2jxoA9 LYS 174 HA -0.00 0.30 0.92 -0.75 4.32 4.78 2jxoA9 LYS 174 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 2jxoA9 LYS 174 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 2jxoA9 LYS 174 HG2 -0.00 0.11 -0.06 -0.04 1.46 1.47 2jxoA9 LYS 174 HG3 -0.00 -0.14 -0.08 -0.04 1.46 1.19 2jxoA9 LYS 174 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2jxoA9 LYS 174 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2jxoA9 LYS 174 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2jxoA9 LYS 174 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.88 2jxoA9 PRO 175 HA 0.08 0.10 0.40 -0.51 4.44 4.51 2jxoA9 PRO 175 HB2 0.25 0.05 0.13 -0.04 2.28 2.66 2jxoA9 PRO 175 HB3 0.24 0.07 0.07 -0.04 2.02 2.36 2jxoA9 PRO 175 HG2 0.09 -0.01 0.11 -0.04 2.03 2.18 2jxoA9 PRO 175 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 2jxoA9 PRO 175 HD2 -0.01 0.03 -0.02 -0.04 3.68 3.63 2jxoA9 PRO 175 HD3 0.02 0.08 0.18 -0.04 3.65 3.89 2jxoA9 GLY 176 H -0.13 0.09 -0.02 -0.55 8.43 7.83 2jxoA9 GLY 176 HA2 -0.12 0.06 0.10 -0.51 4.01 3.55 2jxoA9 GLY 176 HA3 -0.03 0.25 0.71 -0.51 4.01 4.43 2jxoA9 GLN 177 H -0.19 0.16 0.10 -0.55 8.47 8.00 2jxoA9 GLN 177 HA -0.58 0.10 0.72 -0.75 4.36 3.86 2jxoA9 GLN 177 HB2 -0.24 -0.04 -0.03 -0.04 2.15 1.80 2jxoA9 GLN 177 HB3 -0.17 0.01 0.03 -0.04 2.02 1.85 2jxoA9 GLN 177 HG2 -0.20 0.00 -0.19 -0.04 2.40 1.97 2jxoA9 GLN 177 HG3 -0.18 0.07 -0.27 -0.04 2.39 1.97 2jxoA9 GLN 177 HE21 -0.32 -0.02 -0.12 -0.04 6.97 6.46 2jxoA9 GLN 177 HE22 -0.27 -0.02 -0.15 -0.04 7.69 7.20 2jxoA9 PHE 178 H -0.47 0.37 0.29 -0.55 8.34 7.98 2jxoA9 PHE 178 HA -0.06 0.23 1.01 -0.75 4.62 5.04 2jxoA9 PHE 178 HB2 -0.43 0.02 0.01 -0.04 3.15 2.72 2jxoA9 PHE 178 HB3 -0.01 0.09 -0.01 -0.04 3.06 3.09 2jxoA9 PHE 178 HD2 -0.17 0.07 -0.20 -0.04 7.28 6.94 2jxoA9 PHE 178 HE2 -0.06 -0.03 -0.18 -0.04 7.38 7.07 2jxoA9 PHE 178 HZ -0.04 -0.10 -0.11 -0.04 7.32 7.03 2jxoA9 ILE 179 H 0.16 0.38 0.19 -0.55 8.25 8.43 2jxoA9 ILE 179 HA 0.06 0.14 0.79 -0.75 4.18 4.42 2jxoA9 ILE 179 HB 0.07 -0.16 0.21 -0.04 1.89 1.97 2jxoA9 ILE 179 HG12 -0.13 0.05 -0.02 -0.04 1.49 1.34 2jxoA9 ILE 179 HG13 0.00 0.04 0.02 -0.04 1.21 1.24 2jxoA9 ILE 179 HG23 0.03 0.03 -0.07 -0.04 0.93 0.87 2jxoA9 ILE 179 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.76 2jxoA9 ARG 180 H 0.11 0.38 0.08 -0.55 8.46 8.48 2jxoA9 ARG 180 HA -0.30 0.21 0.79 -0.75 4.34 4.29 2jxoA9 ARG 180 HB2 -0.32 0.05 -0.04 -0.04 1.90 1.55 2jxoA9 ARG 180 HB3 -0.04 -0.01 -0.20 -0.04 1.80 1.51 2jxoA9 ARG 180 HG2 0.04 -0.19 -0.43 -0.04 1.67 1.05 2jxoA9 ARG 180 HG3 -0.01 0.06 -0.33 -0.04 1.67 1.34 2jxoA9 ARG 180 HD2 0.04 0.07 -0.19 -0.04 3.22 3.10 2jxoA9 ARG 180 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2jxoA9 SER 181 H 0.04 0.18 0.15 -0.55 8.46 8.29 2jxoA9 SER 181 HA 0.02 0.18 0.66 -0.75 4.49 4.59 2jxoA9 SER 181 HB2 0.01 0.06 -0.31 -0.04 3.95 3.67 2jxoA9 SER 181 HB3 0.05 -0.04 -0.15 -0.04 3.93 3.75 2jxoA9 VAL 182 H 0.05 0.28 0.15 -0.55 8.24 8.17 2jxoA9 VAL 182 HA 0.14 0.15 0.98 -0.75 4.13 4.65 2jxoA9 VAL 182 HB 0.06 0.01 -0.02 -0.04 2.12 2.13 2jxoA9 VAL 182 HG13 0.09 0.06 -0.21 -0.04 0.97 0.87 2jxoA9 VAL 182 HG23 0.08 -0.00 -0.34 -0.04 0.95 0.65 2jxoA9 ASP 183 H 0.08 0.74 0.36 -0.55 8.40 9.03 2jxoA9 ASP 183 HA 0.03 0.16 0.82 -0.75 4.63 4.89 2jxoA9 ASP 183 HB2 0.03 -0.09 0.00 -0.04 2.71 2.62 2jxoA9 ASP 183 HB3 0.01 -0.11 0.28 -0.04 2.70 2.83 2jxoA9 PRO 184 HA 0.02 -0.01 0.42 -0.51 4.44 4.36 2jxoA9 PRO 184 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2jxoA9 PRO 184 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2jxoA9 PRO 184 HG2 0.01 0.04 0.10 -0.04 2.03 2.15 2jxoA9 PRO 184 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2jxoA9 PRO 184 HD2 0.01 0.08 0.23 -0.04 3.68 3.97 2jxoA9 PRO 184 HD3 0.02 0.36 0.38 -0.04 3.65 4.37 2jxoA9 ASP 185 H 0.01 0.12 0.21 -0.55 8.40 8.19 2jxoA9 ASP 185 HA 0.00 0.01 0.34 -0.75 4.63 4.23 2jxoA9 ASP 185 HB2 0.00 -0.07 -0.19 -0.04 2.71 2.41 2jxoA9 ASP 185 HB3 -0.00 0.20 0.15 -0.04 2.70 3.01 2jxoA9 SER 186 H 0.00 0.14 -0.29 -0.55 8.46 7.77 2jxoA9 SER 186 HA -0.03 0.28 0.81 -0.75 4.49 4.80 2jxoA9 SER 186 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 2jxoA9 SER 186 HB3 -0.05 -0.00 0.05 -0.04 3.93 3.89 2jxoA9 PRO 187 HA -0.02 0.05 0.32 -0.51 4.44 4.28 2jxoA9 PRO 187 HB2 -0.08 0.09 -0.05 -0.04 2.28 2.20 2jxoA9 PRO 187 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 2jxoA9 PRO 187 HG2 -0.11 0.20 -0.47 -0.04 2.03 1.61 2jxoA9 PRO 187 HG3 -0.06 0.07 0.02 -0.04 2.03 2.02 2jxoA9 PRO 187 HD2 -0.09 0.04 -0.18 -0.04 3.68 3.41 2jxoA9 PRO 187 HD3 -0.05 0.17 0.08 -0.04 3.65 3.81 2jxoA9 ALA 188 H -0.04 0.29 -0.32 -0.55 8.40 7.78 2jxoA9 ALA 188 HA 0.10 0.04 0.34 -0.75 4.34 4.06 2jxoA9 ALA 188 HB3 0.13 0.02 -0.04 -0.04 1.41 1.48 2jxoA9 GLU 189 H 0.03 0.26 -0.15 -0.55 8.60 8.19 2jxoA9 GLU 189 HA 0.04 0.14 0.52 -0.75 4.29 4.23 2jxoA9 GLU 189 HB2 0.02 0.10 0.16 -0.04 2.09 2.33 2jxoA9 GLU 189 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 2jxoA9 GLU 189 HG2 0.01 -0.21 0.09 -0.04 2.34 2.20 2jxoA9 GLU 189 HG3 0.02 0.08 -0.05 -0.04 2.34 2.35 2jxoA9 ALA 190 H 0.01 0.61 -0.03 -0.55 8.40 8.44 2jxoA9 ALA 190 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2jxoA9 ALA 190 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 2jxoA9 SER 191 H 0.03 0.22 -0.73 -0.55 8.46 7.43 2jxoA9 SER 191 HA 0.02 0.15 0.64 -0.75 4.49 4.56 2jxoA9 SER 191 HB2 0.03 0.07 -0.21 -0.04 3.95 3.80 2jxoA9 SER 191 HB3 0.05 0.10 0.02 -0.04 3.93 4.06 2jxoA9 GLY 192 H 0.03 0.27 -0.12 -0.55 8.43 8.06 2jxoA9 GLY 192 HA2 0.03 0.02 0.32 -0.51 4.01 3.86 2jxoA9 GLY 192 HA3 0.03 0.16 0.87 -0.51 4.01 4.56 2jxoA9 LEU 193 H 0.05 0.62 0.30 -0.55 8.37 8.80 2jxoA9 LEU 193 HA 0.06 0.06 0.49 -0.75 4.35 4.20 2jxoA9 LEU 193 HB2 0.11 0.01 0.05 -0.04 1.64 1.78 2jxoA9 LEU 193 HB3 0.11 -0.08 -0.07 -0.04 1.64 1.57 2jxoA9 LEU 193 HG 0.08 -0.02 -0.04 -0.04 1.64 1.62 2jxoA9 LEU 193 HD13 0.26 -0.01 -0.08 -0.04 0.93 1.06 2jxoA9 LEU 193 HD23 0.11 -0.03 -0.46 -0.04 0.89 0.47 2jxoA9 ARG 194 H 0.05 0.18 0.08 -0.55 8.46 8.22 2jxoA9 ARG 194 HA 0.04 0.11 0.75 -0.75 4.34 4.49 2jxoA9 ARG 194 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 2jxoA9 ARG 194 HB3 0.03 0.03 -0.03 -0.04 1.80 1.79 2jxoA9 ARG 194 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.62 2jxoA9 ARG 194 HG3 0.03 0.15 -0.55 -0.04 1.67 1.26 2jxoA9 ARG 194 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 2jxoA9 ARG 194 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2jxoA9 ALA 195 H 0.04 0.14 0.01 -0.55 8.40 8.04 2jxoA9 ALA 195 HA 0.05 -0.02 0.20 -0.75 4.34 3.82 2jxoA9 ALA 195 HB3 0.03 0.01 -0.23 -0.04 1.41 1.18 2jxoA9 GLN 196 H 0.09 0.48 0.15 -0.55 8.47 8.65 2jxoA9 GLN 196 HA 0.14 0.13 0.39 -0.75 4.36 4.27 2jxoA9 GLN 196 HB2 0.03 0.12 0.23 -0.04 2.15 2.49 2jxoA9 GLN 196 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 2jxoA9 GLN 196 HG2 0.03 0.06 -0.06 -0.04 2.40 2.39 2jxoA9 GLN 196 HG3 0.03 -0.11 -0.65 -0.04 2.39 1.61 2jxoA9 GLN 196 HE21 0.02 -0.01 -0.12 -0.04 6.97 6.83 2jxoA9 GLN 196 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.62 2jxoA9 ASP 197 H 0.05 0.18 -0.40 -0.55 8.40 7.68 2jxoA9 ASP 197 HA -0.00 0.02 0.57 -0.75 4.63 4.47 2jxoA9 ASP 197 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 2jxoA9 ASP 197 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 2jxoA9 ARG 198 H -0.01 0.24 0.22 -0.55 8.46 8.36 2jxoA9 ARG 198 HA 0.12 0.17 0.76 -0.75 4.34 4.64 2jxoA9 ARG 198 HB2 -0.01 -0.10 0.14 -0.04 1.90 1.90 2jxoA9 ARG 198 HB3 0.04 0.12 -0.05 -0.04 1.80 1.87 2jxoA9 ARG 198 HG2 -0.18 0.02 -0.10 -0.04 1.67 1.37 2jxoA9 ARG 198 HG3 -0.11 0.02 -0.05 -0.04 1.67 1.49 2jxoA9 ARG 198 HD2 -0.07 0.03 -0.08 -0.04 3.22 3.06 2jxoA9 ARG 198 HD3 -0.35 0.03 -0.09 -0.04 3.22 2.77 2jxoA9 ILE 199 H 0.17 0.42 0.28 -0.55 8.25 8.57 2jxoA9 ILE 199 HA 0.02 -0.03 0.46 -0.75 4.18 3.88 2jxoA9 ILE 199 HB -0.00 -0.02 0.19 -0.04 1.89 2.01 2jxoA9 ILE 199 HG12 0.05 0.14 0.08 -0.04 1.49 1.72 2jxoA9 ILE 199 HG13 -0.07 -0.12 -0.16 -0.04 1.21 0.82 2jxoA9 ILE 199 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2jxoA9 ILE 199 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.67 2jxoA9 VAL 200 H 0.01 0.43 0.48 -0.55 8.24 8.61 2jxoA9 VAL 200 HA 0.02 0.13 0.91 -0.75 4.13 4.43 2jxoA9 VAL 200 HB 0.01 0.08 0.16 -0.04 2.12 2.33 2jxoA9 VAL 200 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 2jxoA9 VAL 200 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 2jxoA9 GLU 201 H 0.00 0.26 0.37 -0.55 8.60 8.69 2jxoA9 GLU 201 HA -0.01 0.33 0.85 -0.75 4.29 4.71 2jxoA9 GLU 201 HB2 0.00 -0.08 -0.78 -0.04 2.09 1.19 2jxoA9 GLU 201 HB3 0.00 0.01 -0.29 -0.04 1.99 1.67 2jxoA9 GLU 201 HG2 0.01 -0.14 0.01 -0.04 2.34 2.18 2jxoA9 GLU 201 HG3 0.01 -0.05 -0.31 -0.04 2.34 1.95 2jxoA9 VAL 202 H -0.01 0.33 0.03 -0.55 8.24 8.05 2jxoA9 VAL 202 HA -0.00 0.15 0.67 -0.75 4.13 4.19 2jxoA9 VAL 202 HB -0.02 0.00 0.06 -0.04 2.12 2.12 2jxoA9 VAL 202 HG13 -0.02 0.00 -0.29 -0.04 0.97 0.62 2jxoA9 VAL 202 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.58 2jxoA9 ASN 203 H 0.01 0.85 0.22 -0.55 8.53 9.06 2jxoA9 ASN 203 HA 0.01 -0.05 0.43 -0.75 4.76 4.40 2jxoA9 ASN 203 HB2 0.01 0.01 -0.13 -0.04 2.88 2.73 2jxoA9 ASN 203 HB3 0.00 0.18 0.28 -0.04 2.79 3.21 2jxoA9 ASN 203 HD21 0.00 -0.00 0.11 -0.04 7.03 7.10 2jxoA9 ASN 203 HD22 0.01 -0.02 0.09 -0.04 7.74 7.78 2jxoA9 GLY 204 H 0.01 0.14 -0.26 -0.55 8.43 7.77 2jxoA9 GLY 204 HA2 0.01 0.02 0.25 -0.51 4.01 3.77 2jxoA9 GLY 204 HA3 0.00 0.24 0.78 -0.51 4.01 4.53 2jxoA9 VAL 205 H -0.00 0.32 -0.48 -0.55 8.24 7.53 2jxoA9 VAL 205 HA -0.00 0.16 0.63 -0.75 4.13 4.17 2jxoA9 VAL 205 HB -0.01 -0.01 0.01 -0.04 2.12 2.08 2jxoA9 VAL 205 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 2jxoA9 VAL 205 HG23 -0.01 -0.09 0.19 -0.04 0.95 1.01 2jxoA9 CYS 206 H 0.00 0.35 0.12 -0.55 8.50 8.42 2jxoA9 CYS 206 HA -0.00 0.16 0.79 -0.75 4.58 4.77 2jxoA9 CYS 206 HB2 0.00 -0.04 -0.05 -0.04 2.97 2.84 2jxoA9 CYS 206 HB3 0.00 0.02 0.18 -0.04 2.97 3.13 2jxoA9 MET 207 H -0.00 0.42 0.22 -0.55 8.47 8.55 2jxoA9 MET 207 HA -0.00 0.16 0.89 -0.75 4.52 4.82 2jxoA9 MET 207 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 2jxoA9 MET 207 HB3 -0.01 0.00 -0.11 -0.04 2.03 1.88 2jxoA9 MET 207 HG2 -0.00 -0.03 -0.47 -0.04 2.63 2.08 2jxoA9 MET 207 HG3 -0.01 -0.04 -0.12 -0.04 2.56 2.35 2jxoA9 MET 207 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.01 2jxoA9 GLU 208 H 0.00 0.17 0.04 -0.55 8.60 8.26 2jxoA9 GLU 208 HA 0.01 0.09 0.58 -0.75 4.29 4.22 2jxoA9 GLU 208 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 2jxoA9 GLU 208 HB3 0.01 -0.02 0.22 -0.04 1.99 2.16 2jxoA9 GLU 208 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2jxoA9 GLU 208 HG3 0.02 0.06 0.03 -0.04 2.34 2.42 2jxoA9 GLY 209 H 0.00 0.13 0.41 -0.55 8.43 8.43 2jxoA9 GLY 209 HA2 0.00 0.20 0.30 -0.51 4.01 4.01 2jxoA9 GLY 209 HA3 0.00 0.15 0.95 -0.51 4.01 4.60 2jxoA9 LYS 210 H -0.01 0.12 0.20 -0.55 8.42 8.17 2jxoA9 LYS 210 HA -0.02 0.04 0.30 -0.75 4.32 3.88 2jxoA9 LYS 210 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 2jxoA9 LYS 210 HB3 -0.04 -0.14 0.08 -0.04 1.79 1.65 2jxoA9 LYS 210 HG2 -0.01 0.22 0.14 -0.04 1.46 1.77 2jxoA9 LYS 210 HG3 -0.02 0.01 0.05 -0.04 1.46 1.45 2jxoA9 LYS 210 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.65 2jxoA9 LYS 210 HD3 -0.02 -0.13 0.01 -0.04 1.68 1.50 2jxoA9 LYS 210 HE2 -0.01 0.05 -0.11 -0.04 2.99 2.88 2jxoA9 LYS 210 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2jxoA9 GLN 211 H -0.02 0.06 0.14 -0.55 8.47 8.10 2jxoA9 GLN 211 HA -0.00 0.34 0.72 -0.75 4.36 4.66 2jxoA9 GLN 211 HB2 -0.01 -0.16 0.06 -0.04 2.15 2.01 2jxoA9 GLN 211 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2jxoA9 GLN 211 HG2 -0.01 0.00 0.04 -0.04 2.40 2.39 2jxoA9 GLN 211 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 2jxoA9 GLN 211 HE21 -0.01 0.11 -0.26 -0.04 6.97 6.76 2jxoA9 GLN 211 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2jxoA9 HIS 212 H 0.07 0.25 0.15 -0.55 8.41 8.34 2jxoA9 HIS 212 HA -0.09 0.13 0.32 -0.75 4.63 4.24 2jxoA9 HIS 212 HB2 -0.07 0.12 0.09 -0.04 3.26 3.36 2jxoA9 HIS 212 HB3 -0.05 -0.09 0.17 -0.04 3.20 3.19 2jxoA9 HIS 212 HD2 -0.04 -0.03 -0.16 -0.04 6.97 6.70 2jxoA9 HIS 212 HE1 -0.07 0.02 -0.08 -0.04 7.75 7.58 2jxoA9 GLY 213 H 0.12 0.17 -0.01 -0.55 8.43 8.16 2jxoA9 GLY 213 HA2 -0.04 0.10 0.35 -0.51 4.01 3.92 2jxoA9 GLY 213 HA3 0.03 0.11 0.26 -0.51 4.01 3.91 2jxoA9 ASP 214 H -0.03 -0.01 -0.77 -0.55 8.40 7.04 2jxoA9 ASP 214 HA -0.03 0.13 0.47 -0.75 4.63 4.44 2jxoA9 ASP 214 HB2 -0.03 -0.05 0.16 -0.04 2.71 2.75 2jxoA9 ASP 214 HB3 -0.03 0.08 0.00 -0.04 2.70 2.71 2jxoA9 VAL 215 H -0.10 0.78 0.01 -0.55 8.24 8.39 2jxoA9 VAL 215 HA -0.08 0.09 0.48 -0.75 4.13 3.86 2jxoA9 VAL 215 HB -0.19 0.02 0.01 -0.04 2.12 1.93 2jxoA9 VAL 215 HG13 -0.12 -0.01 -0.04 -0.04 0.97 0.75 2jxoA9 VAL 215 HG23 -0.08 -0.03 -0.15 -0.04 0.95 0.64 2jxoA9 VAL 216 H -0.21 0.67 -0.06 -0.55 8.24 8.09 2jxoA9 VAL 216 HA -0.19 0.05 0.40 -0.75 4.13 3.64 2jxoA9 VAL 216 HB -0.19 -0.00 0.02 -0.04 2.12 1.90 2jxoA9 VAL 216 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 2jxoA9 VAL 216 HG23 -0.66 -0.04 -0.09 -0.04 0.95 0.12 2jxoA9 SER 217 H -0.09 0.37 -0.37 -0.55 8.46 7.82 2jxoA9 SER 217 HA -0.05 0.05 0.46 -0.75 4.49 4.20 2jxoA9 SER 217 HB2 -0.04 0.08 0.16 -0.04 3.95 4.12 2jxoA9 SER 217 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.84 2jxoA9 ALA 218 H -0.07 0.33 -0.39 -0.55 8.40 7.72 2jxoA9 ALA 218 HA -0.03 0.06 0.33 -0.75 4.34 3.94 2jxoA9 ALA 218 HB3 -0.05 0.06 0.08 -0.04 1.41 1.47 2jxoA9 ILE 219 H -0.09 0.40 -0.28 -0.55 8.25 7.73 2jxoA9 ILE 219 HA -0.04 0.04 0.32 -0.75 4.18 3.75 2jxoA9 ILE 219 HB -0.15 0.08 0.02 -0.04 1.89 1.80 2jxoA9 ILE 219 HG12 -0.13 0.30 0.08 -0.04 1.49 1.70 2jxoA9 ILE 219 HG13 -0.23 -0.07 -0.06 -0.04 1.21 0.81 2jxoA9 ILE 219 HG23 -0.19 -0.02 -0.12 -0.04 0.93 0.56 2jxoA9 ILE 219 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 2jxoA9 ARG 220 H -0.09 0.30 -0.35 -0.55 8.46 7.77 2jxoA9 ARG 220 HA -0.20 0.06 0.47 -0.75 4.34 3.91 2jxoA9 ARG 220 HB2 -0.07 0.05 0.10 -0.04 1.90 1.94 2jxoA9 ARG 220 HB3 -0.04 0.06 0.04 -0.04 1.80 1.83 2jxoA9 ARG 220 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 2jxoA9 ARG 220 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.61 2jxoA9 ARG 220 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.18 2jxoA9 ARG 220 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2jxoA9 ALA 221 H -0.04 0.48 -0.33 -0.55 8.40 7.97 2jxoA9 ALA 221 HA 0.01 0.03 0.59 -0.75 4.34 4.21 2jxoA9 ALA 221 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 2jxoA9 GLY 222 H -0.01 0.23 -0.81 -0.55 8.43 7.30 2jxoA9 GLY 222 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 2jxoA9 GLY 222 HA3 0.03 0.00 0.18 -0.51 4.01 3.71 2jxoA9 GLY 223 H 0.04 0.08 -0.88 -0.55 8.43 7.13 2jxoA9 GLY 223 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 2jxoA9 GLY 223 HA3 0.03 -0.04 0.34 -0.51 4.01 3.84 2jxoA9 ASP 224 H 0.03 0.12 0.23 -0.55 8.40 8.24 2jxoA9 ASP 224 HA 0.03 -0.02 0.72 -0.75 4.63 4.61 2jxoA9 ASP 224 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 2jxoA9 ASP 224 HB3 0.01 -0.02 0.12 -0.04 2.70 2.78 2jxoA9 GLU 225 H 0.03 0.16 0.09 -0.55 8.60 8.34 2jxoA9 GLU 225 HA 0.03 0.19 1.02 -0.75 4.29 4.77 2jxoA9 GLU 225 HB2 0.02 -0.05 -0.06 -0.04 2.09 1.95 2jxoA9 GLU 225 HB3 0.02 -0.01 0.15 -0.04 1.99 2.12 2jxoA9 GLU 225 HG2 0.02 -0.02 -0.25 -0.04 2.34 2.06 2jxoA9 GLU 225 HG3 0.02 0.03 -0.08 -0.04 2.34 2.26 2jxoA9 THR 226 H 0.05 0.72 0.20 -0.55 8.28 8.70 2jxoA9 THR 226 HA 0.04 0.16 1.00 -0.75 4.39 4.84 2jxoA9 THR 226 HB 0.10 -0.07 0.19 -0.04 4.32 4.50 2jxoA9 THR 226 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 2jxoA9 LYS 227 H 0.03 0.23 0.07 -0.55 8.42 8.19 2jxoA9 LYS 227 HA 0.03 0.23 0.77 -0.75 4.32 4.60 2jxoA9 LYS 227 HB2 0.01 -0.23 0.20 -0.04 1.87 1.81 2jxoA9 LYS 227 HB3 0.02 0.09 0.02 -0.04 1.79 1.87 2jxoA9 LYS 227 HG2 0.02 0.02 -0.12 -0.04 1.46 1.34 2jxoA9 LYS 227 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 2jxoA9 LYS 227 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 2jxoA9 LYS 227 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 2jxoA9 LYS 227 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2jxoA9 LYS 227 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2jxoA9 LEU 228 H 0.04 0.69 0.39 -0.55 8.37 8.94 2jxoA9 LEU 228 HA 0.01 0.12 0.91 -0.75 4.35 4.63 2jxoA9 LEU 228 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 2jxoA9 LEU 228 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2jxoA9 LEU 228 HG 0.06 0.07 -0.34 -0.04 1.64 1.39 2jxoA9 LEU 228 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 2jxoA9 LEU 228 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 2jxoA9 LEU 229 H 0.01 0.28 0.15 -0.55 8.37 8.27 2jxoA9 LEU 229 HA 0.02 0.26 1.17 -0.75 4.35 5.04 2jxoA9 LEU 229 HB2 0.01 -0.04 -0.09 -0.04 1.64 1.49 2jxoA9 LEU 229 HB3 0.01 -0.15 0.16 -0.04 1.64 1.62 2jxoA9 LEU 229 HG 0.01 0.18 -0.16 -0.04 1.64 1.63 2jxoA9 LEU 229 HD13 0.01 -0.02 -0.34 -0.04 0.93 0.55 2jxoA9 LEU 229 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2jxoA9 VAL 230 H 0.02 0.38 0.20 -0.55 8.24 8.28 2jxoA9 VAL 230 HA 0.02 0.31 1.09 -0.75 4.13 4.79 2jxoA9 VAL 230 HB 0.02 -0.13 -0.11 -0.04 2.12 1.86 2jxoA9 VAL 230 HG13 0.01 -0.04 -0.33 -0.04 0.97 0.57 2jxoA9 VAL 230 HG23 0.02 0.00 -0.11 -0.04 0.95 0.83 2jxoA9 VAL 231 H 0.01 0.16 0.30 -0.55 8.24 8.16 2jxoA9 VAL 231 HA 0.00 0.21 1.05 -0.75 4.13 4.64 2jxoA9 VAL 231 HB -0.01 -0.11 0.02 -0.04 2.12 1.98 2jxoA9 VAL 231 HG13 -0.01 0.09 0.06 -0.04 0.97 1.07 2jxoA9 VAL 231 HG23 0.01 0.06 -0.11 -0.04 0.95 0.87 2jxoA9 ASP 232 H -0.01 0.34 0.13 -0.55 8.40 8.31 2jxoA9 ASP 232 HA -0.00 0.08 0.75 -0.75 4.63 4.70 2jxoA9 ASP 232 HB2 -0.01 0.10 0.05 -0.04 2.71 2.81 2jxoA9 ASP 232 HB3 -0.02 0.08 0.13 -0.04 2.70 2.85 2jxoA9 ARG 233 H -0.01 0.22 0.14 -0.55 8.46 8.26 2jxoA9 ARG 233 HA -0.03 0.21 0.77 -0.75 4.34 4.54 2jxoA9 ARG 233 HB2 -0.08 0.01 0.04 -0.04 1.90 1.83 2jxoA9 ARG 233 HB3 -0.03 0.05 -0.04 -0.04 1.80 1.74 2jxoA9 ARG 233 HG2 -0.05 -0.08 0.00 -0.04 1.67 1.50 2jxoA9 ARG 233 HG3 -0.13 -0.02 0.01 -0.04 1.67 1.50 2jxoA9 ARG 233 HD2 -0.25 -0.04 -0.01 -0.04 3.22 2.88 2jxoA9 ARG 233 HD3 -0.07 0.13 0.08 -0.04 3.22 3.33 2jxoA9 GLU 234 H 0.01 0.06 0.03 -0.55 8.60 8.15 2jxoA9 GLU 234 HA 0.05 0.15 0.37 -0.75 4.29 4.10 2jxoA9 GLU 234 HB2 0.02 -0.09 0.11 -0.04 2.09 2.09 2jxoA9 GLU 234 HB3 0.06 0.06 0.01 -0.04 1.99 2.08 2jxoA9 GLU 234 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 2jxoA9 GLU 234 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 2jxoA9 THR 235 H 0.01 0.12 -0.16 -0.55 8.28 7.70 2jxoA9 THR 235 HA 0.08 0.05 0.44 -0.75 4.39 4.21 2jxoA9 THR 235 HB -0.03 0.08 -0.06 -0.04 4.32 4.27 2jxoA9 THR 235 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.08 2jxoA9 ASP 236 H 0.02 0.01 -0.66 -0.55 8.40 7.23 2jxoA9 ASP 236 HA 0.04 0.05 0.33 -0.75 4.63 4.31 2jxoA9 ASP 236 HB2 -0.01 0.16 0.19 -0.04 2.71 3.01 2jxoA9 ASP 236 HB3 -0.01 0.11 0.08 -0.04 2.70 2.84 2jxoA9 GLU 237 H 0.06 0.25 -0.53 -0.55 8.60 7.85 2jxoA9 GLU 237 HA 0.01 0.19 0.84 -0.75 4.29 4.57 2jxoA9 GLU 237 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2jxoA9 GLU 237 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2jxoA9 GLU 237 HG2 0.05 0.15 0.21 -0.04 2.34 2.71 2jxoA9 GLU 237 HG3 0.07 0.04 -0.02 -0.04 2.34 2.38 2jxoA9 PHE 238 H 0.20 0.42 0.12 -0.55 8.34 8.53 2jxoA9 PHE 238 HA 0.02 0.05 0.41 -0.75 4.62 4.35 2jxoA9 PHE 238 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 2jxoA9 PHE 238 HB3 0.05 -0.13 0.17 -0.04 3.06 3.11 2jxoA9 PHE 238 HD2 0.05 0.02 -0.25 -0.04 7.28 7.06 2jxoA9 PHE 238 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2jxoA9 PHE 238 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2jxoA9 PHE 239 H 0.38 0.28 0.06 -0.55 8.34 8.51 2jxoA9 PHE 239 HA 0.17 0.01 0.37 -0.75 4.62 4.42 2jxoA9 PHE 239 HB2 0.02 -0.08 0.10 -0.04 3.15 3.15 2jxoA9 PHE 239 HB3 0.01 0.12 0.02 -0.04 3.06 3.17 2jxoA9 PHE 239 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 2jxoA9 PHE 239 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 2jxoA9 PHE 239 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2jxoA9 LYS 240 H 0.08 0.10 -0.77 -0.55 8.42 7.27 2jxoA9 LYS 240 HA -0.25 0.06 0.31 -0.75 4.32 3.69 2jxoA9 LYS 240 HB2 -0.02 0.19 0.00 -0.04 1.87 2.00 2jxoA9 LYS 240 HB3 -0.04 0.01 0.10 -0.04 1.79 1.81 2jxoA9 LYS 240 HG2 -0.09 -0.06 0.00 -0.04 1.46 1.27 2jxoA9 LYS 240 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 2jxoA9 LYS 240 HD2 -0.13 0.03 0.06 -0.04 1.69 1.61 2jxoA9 LYS 240 HD3 -0.08 -0.06 0.03 -0.04 1.68 1.52 2jxoA9 LYS 240 HE2 -0.06 0.08 0.05 -0.04 2.99 3.01 2jxoA9 LYS 240 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.86