============================================================================= 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 21.798 -8.468 3.441 -99.200 -91.000 TYR 22 0.840 -11.435 3.487 0.391 -99.200 -91.000 PHE 24 1.000 -5.647 3.152 -1.798 -99.200 -91.000 HIS 27 0.900 -1.854 -2.145 -10.462 -99.200 -91.000 PHE 36 1.000 1.928 -6.293 -6.360 -99.200 -91.000 HIS 70 0.900 -8.377 -6.283 -7.517 -99.200 -91.000 PHE 96 1.000 12.518 7.829 -11.254 -99.200 -91.000 PHE 97 1.000 17.085 8.130 -4.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxoA12 GLY 143 HA2 0.01 -0.05 0.15 -0.51 4.01 3.62 2jxoA12 GLY 143 HA3 0.01 -0.02 0.19 -0.51 4.01 3.69 2jxoA12 ILE 144 H 0.02 0.12 0.08 -0.55 8.25 7.92 2jxoA12 ILE 144 HA 0.02 0.14 0.83 -0.75 4.18 4.42 2jxoA12 ILE 144 HB 0.02 0.01 0.03 -0.04 1.89 1.91 2jxoA12 ILE 144 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 2jxoA12 ILE 144 HG13 0.02 -0.04 -0.05 -0.04 1.21 1.10 2jxoA12 ILE 144 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 2jxoA12 ILE 144 HD13 0.02 0.06 -0.44 -0.04 0.88 0.48 2jxoA12 ASP 145 H 0.03 0.21 0.18 -0.55 8.40 8.27 2jxoA12 ASP 145 HA 0.04 0.16 0.89 -0.75 4.63 4.97 2jxoA12 ASP 145 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 2jxoA12 ASP 145 HB3 0.04 0.32 0.18 -0.04 2.70 3.21 2jxoA12 PRO 146 HA 0.04 0.14 0.47 -0.51 4.44 4.58 2jxoA12 PRO 146 HB2 0.09 0.04 -0.01 -0.04 2.28 2.36 2jxoA12 PRO 146 HB3 0.05 0.06 0.06 -0.04 2.02 2.14 2jxoA12 PRO 146 HG2 0.10 -0.11 0.17 -0.04 2.03 2.16 2jxoA12 PRO 146 HG3 0.05 0.09 0.10 -0.04 2.03 2.23 2jxoA12 PRO 146 HD2 0.07 0.05 0.25 -0.04 3.68 4.00 2jxoA12 PRO 146 HD3 0.04 0.27 0.25 -0.04 3.65 4.17 2jxoA12 PHE 147 H 0.19 0.10 0.09 -0.55 8.34 8.17 2jxoA12 PHE 147 HA 0.00 0.14 0.54 -0.75 4.62 4.56 2jxoA12 PHE 147 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 2jxoA12 PHE 147 HB3 0.01 -0.02 0.06 -0.04 3.06 3.06 2jxoA12 PHE 147 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.13 2jxoA12 PHE 147 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 2jxoA12 PHE 147 HZ 0.00 -0.00 0.00 -0.04 7.32 7.28 2jxoA12 THR 148 H 0.16 0.07 -0.08 -0.55 8.28 7.88 2jxoA12 THR 148 HA 0.03 0.19 0.99 -0.75 4.39 4.85 2jxoA12 THR 148 HB 0.08 -0.06 -0.07 -0.04 4.32 4.23 2jxoA12 THR 148 HG23 0.20 0.04 -0.11 -0.04 1.22 1.31 2jxoA12 MET 149 H 0.01 0.10 0.15 -0.55 8.47 8.19 2jxoA12 MET 149 HA 0.03 0.25 0.91 -0.75 4.52 4.96 2jxoA12 MET 149 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 2jxoA12 MET 149 HB3 0.03 0.02 0.05 -0.04 2.03 2.10 2jxoA12 MET 149 HG2 0.02 0.08 -0.06 -0.04 2.63 2.64 2jxoA12 MET 149 HG3 0.00 -0.03 -0.41 -0.04 2.56 2.08 2jxoA12 MET 149 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.08 2jxoA12 LEU 150 H 0.02 -0.07 0.12 -0.55 8.37 7.90 2jxoA12 LEU 150 HA 0.02 0.16 0.47 -0.75 4.35 4.26 2jxoA12 LEU 150 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 2jxoA12 LEU 150 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2jxoA12 LEU 150 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 2jxoA12 LEU 150 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2jxoA12 LEU 150 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2jxoA12 ARG 151 H 0.03 -0.09 -0.70 -0.55 8.46 7.15 2jxoA12 ARG 151 HA 0.03 -0.02 0.25 -0.75 4.34 3.85 2jxoA12 ARG 151 HB2 0.03 0.06 0.00 -0.04 1.90 1.95 2jxoA12 ARG 151 HB3 0.04 -0.08 -0.05 -0.04 1.80 1.67 2jxoA12 ARG 151 HG2 0.03 0.03 -0.15 -0.04 1.67 1.54 2jxoA12 ARG 151 HG3 0.02 0.12 -0.19 -0.04 1.67 1.58 2jxoA12 ARG 151 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 2jxoA12 ARG 151 HD3 0.03 0.00 -0.02 -0.04 3.22 3.20 2jxoA12 PRO 152 HA 0.03 0.04 0.50 -0.51 4.44 4.50 2jxoA12 PRO 152 HB2 0.03 0.04 -0.10 -0.04 2.28 2.21 2jxoA12 PRO 152 HB3 0.03 0.00 -0.03 -0.04 2.02 1.99 2jxoA12 PRO 152 HG2 0.02 0.01 -0.04 -0.04 2.03 1.99 2jxoA12 PRO 152 HG3 0.03 0.01 -0.00 -0.04 2.03 2.02 2jxoA12 PRO 152 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 2jxoA12 PRO 152 HD3 0.03 0.10 0.11 -0.04 3.65 3.85 2jxoA12 ARG 153 H 0.03 0.81 0.40 -0.55 8.46 9.14 2jxoA12 ARG 153 HA 0.02 0.17 0.89 -0.75 4.34 4.67 2jxoA12 ARG 153 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 2jxoA12 ARG 153 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 2jxoA12 ARG 153 HG2 0.01 0.08 -0.10 -0.04 1.67 1.63 2jxoA12 ARG 153 HG3 0.02 -0.02 -0.25 -0.04 1.67 1.37 2jxoA12 ARG 153 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 2jxoA12 ARG 153 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2jxoA12 LEU 154 H 0.01 0.19 0.15 -0.55 8.37 8.17 2jxoA12 LEU 154 HA 0.01 0.07 0.85 -0.75 4.35 4.53 2jxoA12 LEU 154 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 2jxoA12 LEU 154 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2jxoA12 LEU 154 HG 0.00 0.04 -0.32 -0.04 1.64 1.32 2jxoA12 LEU 154 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2jxoA12 LEU 154 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2jxoA12 CYS 155 H 0.01 0.58 0.36 -0.55 8.50 8.89 2jxoA12 CYS 155 HA -0.01 0.23 0.88 -0.75 4.58 4.93 2jxoA12 CYS 155 HB2 0.00 0.00 -0.24 -0.04 2.97 2.69 2jxoA12 CYS 155 HB3 -0.00 0.05 0.07 -0.04 2.97 3.04 2jxoA12 THR 156 H -0.02 0.29 0.09 -0.55 8.28 8.09 2jxoA12 THR 156 HA -0.02 0.15 0.98 -0.75 4.39 4.75 2jxoA12 THR 156 HB -0.01 0.04 0.10 -0.04 4.32 4.40 2jxoA12 THR 156 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 2jxoA12 MET 157 H -0.03 0.46 0.17 -0.55 8.47 8.51 2jxoA12 MET 157 HA -0.04 0.22 0.95 -0.75 4.52 4.90 2jxoA12 MET 157 HB2 -0.08 0.08 -0.19 -0.04 2.15 1.92 2jxoA12 MET 157 HB3 -0.11 0.06 -0.29 -0.04 2.03 1.64 2jxoA12 MET 157 HG2 -0.14 -0.03 -0.01 -0.04 2.63 2.40 2jxoA12 MET 157 HG3 -0.05 -0.01 0.15 -0.04 2.56 2.61 2jxoA12 MET 157 HE3 -0.96 -0.03 -0.11 -0.04 2.10 0.97 2jxoA12 LYS 158 H -0.03 0.16 0.15 -0.55 8.42 8.15 2jxoA12 LYS 158 HA -0.01 0.23 0.94 -0.75 4.32 4.72 2jxoA12 LYS 158 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.92 2jxoA12 LYS 158 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.67 2jxoA12 LYS 158 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 2jxoA12 LYS 158 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 2jxoA12 LYS 158 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2jxoA12 LYS 158 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 2jxoA12 LYS 158 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2jxoA12 LYS 158 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 2jxoA12 LYS 159 H -0.02 0.73 0.31 -0.55 8.42 8.88 2jxoA12 LYS 159 HA -0.16 0.10 0.29 -0.75 4.32 3.80 2jxoA12 LYS 159 HB2 -0.10 0.08 0.08 -0.04 1.87 1.88 2jxoA12 LYS 159 HB3 -0.04 -0.08 0.35 -0.04 1.79 1.98 2jxoA12 LYS 159 HG2 -0.11 0.04 0.02 -0.04 1.46 1.36 2jxoA12 LYS 159 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.32 2jxoA12 LYS 159 HD2 -0.22 -0.00 -0.19 -0.04 1.69 1.24 2jxoA12 LYS 159 HD3 -0.57 -0.10 -0.06 -0.04 1.68 0.92 2jxoA12 LYS 159 HE2 -0.13 0.10 -0.03 -0.04 2.99 2.89 2jxoA12 LYS 159 HE3 -0.26 -0.11 -0.03 -0.04 2.99 2.55 2jxoA12 GLY 160 H -0.05 0.06 0.14 -0.55 8.43 8.03 2jxoA12 GLY 160 HA2 -0.04 0.02 0.34 -0.51 4.01 3.83 2jxoA12 GLY 160 HA3 -0.04 0.09 0.37 -0.51 4.01 3.92 2jxoA12 PRO 161 HA -0.04 0.10 0.48 -0.51 4.44 4.47 2jxoA12 PRO 161 HB2 -0.02 0.04 0.10 -0.04 2.28 2.37 2jxoA12 PRO 161 HB3 -0.02 0.00 0.12 -0.04 2.02 2.07 2jxoA12 PRO 161 HG2 -0.02 0.07 0.01 -0.04 2.03 2.05 2jxoA12 PRO 161 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2jxoA12 PRO 161 HD2 -0.03 0.14 0.23 -0.04 3.68 3.98 2jxoA12 PRO 161 HD3 -0.03 0.08 0.20 -0.04 3.65 3.86 2jxoA12 SER 162 H -0.05 0.19 -0.28 -0.55 8.46 7.77 2jxoA12 SER 162 HA -0.03 0.11 0.77 -0.75 4.49 4.59 2jxoA12 SER 162 HB2 -0.03 -0.06 0.04 -0.04 3.95 3.86 2jxoA12 SER 162 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 2jxoA12 GLY 163 H -0.11 0.47 -0.04 -0.55 8.43 8.21 2jxoA12 GLY 163 HA2 -0.33 0.03 0.25 -0.51 4.01 3.46 2jxoA12 GLY 163 HA3 -0.14 0.04 0.69 -0.51 4.01 4.10 2jxoA12 TYR 164 H -0.18 0.09 0.16 -0.55 8.29 7.80 2jxoA12 TYR 164 HA -0.06 0.21 0.49 -0.75 4.56 4.44 2jxoA12 TYR 164 HB2 0.37 -0.08 0.10 -0.04 3.06 3.41 2jxoA12 TYR 164 HB3 0.02 0.01 -0.03 -0.04 2.98 2.94 2jxoA12 TYR 164 HD2 0.09 0.01 -0.02 -0.04 7.15 7.19 2jxoA12 TYR 164 HE2 0.06 0.10 -0.06 -0.04 6.85 6.91 2jxoA12 GLY 165 H 0.21 0.10 0.09 -0.55 8.43 8.28 2jxoA12 GLY 165 HA2 0.10 0.11 0.31 -0.51 4.01 4.02 2jxoA12 GLY 165 HA3 0.05 0.02 0.60 -0.51 4.01 4.17 2jxoA12 PHE 166 H 0.52 0.15 0.05 -0.55 8.34 8.51 2jxoA12 PHE 166 HA 0.03 0.03 0.48 -0.75 4.62 4.40 2jxoA12 PHE 166 HB2 0.02 0.11 0.29 -0.04 3.15 3.53 2jxoA12 PHE 166 HB3 0.04 0.06 -0.28 -0.04 3.06 2.83 2jxoA12 PHE 166 HD2 0.07 -0.10 -0.15 -0.04 7.28 7.06 2jxoA12 PHE 166 HE2 -0.11 -0.00 -0.15 -0.04 7.38 7.08 2jxoA12 PHE 166 HZ -0.11 0.03 -0.14 -0.04 7.32 7.06 2jxoA12 ASN 167 H -0.09 0.74 0.42 -0.55 8.53 9.06 2jxoA12 ASN 167 HA -0.30 0.21 0.85 -0.75 4.76 4.77 2jxoA12 ASN 167 HB2 -0.11 -0.17 0.09 -0.04 2.88 2.65 2jxoA12 ASN 167 HB3 -0.11 0.05 0.06 -0.04 2.79 2.74 2jxoA12 ASN 167 HD21 -0.04 0.31 0.19 -0.04 7.03 7.45 2jxoA12 ASN 167 HD22 0.03 -0.01 -0.13 -0.04 7.74 7.58 2jxoA12 LEU 168 H -0.20 0.28 0.18 -0.55 8.37 8.08 2jxoA12 LEU 168 HA -0.12 0.10 1.11 -0.75 4.35 4.68 2jxoA12 LEU 168 HB2 -0.11 -0.00 0.02 -0.04 1.64 1.51 2jxoA12 LEU 168 HB3 -0.12 0.06 -0.09 -0.04 1.64 1.45 2jxoA12 LEU 168 HG -0.26 0.06 -0.20 -0.04 1.64 1.19 2jxoA12 LEU 168 HD13 -0.67 0.00 -0.24 -0.04 0.93 -0.02 2jxoA12 LEU 168 HD23 -0.79 -0.01 -0.24 -0.04 0.89 -0.19 2jxoA12 HIS 169 H 0.20 0.82 0.36 -0.55 8.41 9.24 2jxoA12 HIS 169 HA -0.36 0.13 0.92 -0.75 4.63 4.56 2jxoA12 HIS 169 HB2 -0.10 0.02 0.03 -0.04 3.26 3.17 2jxoA12 HIS 169 HB3 -0.07 -0.03 -0.14 -0.04 3.20 2.91 2jxoA12 HIS 169 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.85 2jxoA12 HIS 169 HE1 0.05 0.12 -0.08 -0.04 7.75 7.79 2jxoA12 SER 170 H -0.56 0.26 0.21 -0.55 8.46 7.82 2jxoA12 SER 170 HA -0.40 0.11 0.73 -0.75 4.49 4.17 2jxoA12 SER 170 HB2 -0.48 -0.19 -0.02 -0.04 3.95 3.21 2jxoA12 SER 170 HB3 -0.38 -0.05 0.03 -0.04 3.93 3.49 2jxoA12 ASP 171 H -0.19 0.08 0.25 -0.55 8.40 7.98 2jxoA12 ASP 171 HA -0.08 0.19 0.90 -0.75 4.63 4.89 2jxoA12 ASP 171 HB2 -0.07 -0.01 -0.09 -0.04 2.71 2.50 2jxoA12 ASP 171 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 2jxoA12 LYS 172 H -0.16 -0.06 0.22 -0.55 8.42 7.87 2jxoA12 LYS 172 HA -0.02 0.16 0.76 -0.75 4.32 4.46 2jxoA12 LYS 172 HB2 -0.07 0.03 0.14 -0.04 1.87 1.92 2jxoA12 LYS 172 HB3 0.02 -0.01 0.18 -0.04 1.79 1.93 2jxoA12 LYS 172 HG2 0.06 -0.19 0.13 -0.04 1.46 1.43 2jxoA12 LYS 172 HG3 0.29 0.07 0.07 -0.04 1.46 1.85 2jxoA12 LYS 172 HD2 0.09 0.05 0.00 -0.04 1.69 1.79 2jxoA12 LYS 172 HD3 0.06 0.03 0.05 -0.04 1.68 1.78 2jxoA12 LYS 172 HE2 -0.00 -0.21 -0.59 -0.04 2.99 2.15 2jxoA12 LYS 172 HE3 0.02 0.04 -0.08 -0.04 2.99 2.93 2jxoA12 SER 173 H -0.02 0.14 0.18 -0.55 8.46 8.22 2jxoA12 SER 173 HA -0.05 0.28 0.81 -0.75 4.49 4.78 2jxoA12 SER 173 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2jxoA12 SER 173 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 2jxoA12 LYS 174 H -0.02 -0.09 -0.09 -0.55 8.42 7.67 2jxoA12 LYS 174 HA -0.00 0.30 0.97 -0.75 4.32 4.83 2jxoA12 LYS 174 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 2jxoA12 LYS 174 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 2jxoA12 LYS 174 HG2 0.00 0.08 -0.02 -0.04 1.46 1.49 2jxoA12 LYS 174 HG3 -0.00 -0.11 -0.27 -0.04 1.46 1.04 2jxoA12 LYS 174 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2jxoA12 LYS 174 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2jxoA12 LYS 174 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2jxoA12 LYS 174 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2jxoA12 PRO 175 HA 0.06 0.10 0.34 -0.51 4.44 4.43 2jxoA12 PRO 175 HB2 0.25 -0.03 0.07 -0.04 2.28 2.53 2jxoA12 PRO 175 HB3 0.19 0.07 0.04 -0.04 2.02 2.29 2jxoA12 PRO 175 HG2 0.16 0.01 0.09 -0.04 2.03 2.25 2jxoA12 PRO 175 HG3 0.08 0.09 0.07 -0.04 2.03 2.24 2jxoA12 PRO 175 HD2 0.01 -0.10 0.12 -0.04 3.68 3.67 2jxoA12 PRO 175 HD3 0.03 0.14 0.20 -0.04 3.65 3.97 2jxoA12 GLY 176 H -0.12 0.11 -0.06 -0.55 8.43 7.81 2jxoA12 GLY 176 HA2 -0.11 0.02 0.15 -0.51 4.01 3.55 2jxoA12 GLY 176 HA3 -0.07 0.24 0.72 -0.51 4.01 4.38 2jxoA12 GLN 177 H -0.17 0.29 0.16 -0.55 8.47 8.20 2jxoA12 GLN 177 HA -0.58 0.12 0.86 -0.75 4.36 4.00 2jxoA12 GLN 177 HB2 -0.15 0.02 -0.16 -0.04 2.15 1.82 2jxoA12 GLN 177 HB3 -0.09 0.02 -0.01 -0.04 2.02 1.89 2jxoA12 GLN 177 HG2 -0.06 -0.01 -0.20 -0.04 2.40 2.09 2jxoA12 GLN 177 HG3 -0.10 0.07 -0.32 -0.04 2.39 2.00 2jxoA12 GLN 177 HE21 -0.05 0.03 -0.17 -0.04 6.97 6.73 2jxoA12 GLN 177 HE22 -0.25 -0.07 -0.08 -0.04 7.69 7.25 2jxoA12 PHE 178 H -0.34 0.27 0.15 -0.55 8.34 7.87 2jxoA12 PHE 178 HA 0.01 0.23 1.05 -0.75 4.62 5.15 2jxoA12 PHE 178 HB2 -0.17 0.11 0.10 -0.04 3.15 3.15 2jxoA12 PHE 178 HB3 0.00 0.08 0.06 -0.04 3.06 3.17 2jxoA12 PHE 178 HD2 -0.13 0.05 -0.03 -0.04 7.28 7.13 2jxoA12 PHE 178 HE2 -0.06 -0.02 -0.10 -0.04 7.38 7.16 2jxoA12 PHE 178 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.12 2jxoA12 ILE 179 H 0.21 0.38 0.22 -0.55 8.25 8.51 2jxoA12 ILE 179 HA 0.02 0.15 0.89 -0.75 4.18 4.48 2jxoA12 ILE 179 HB 0.11 -0.24 0.21 -0.04 1.89 1.92 2jxoA12 ILE 179 HG12 0.13 0.06 -0.04 -0.04 1.49 1.60 2jxoA12 ILE 179 HG13 0.16 0.04 0.00 -0.04 1.21 1.37 2jxoA12 ILE 179 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.91 2jxoA12 ILE 179 HD13 0.28 0.03 -0.14 -0.04 0.88 1.01 2jxoA12 ARG 180 H -0.11 0.36 0.05 -0.55 8.46 8.21 2jxoA12 ARG 180 HA -0.54 0.23 0.86 -0.75 4.34 4.13 2jxoA12 ARG 180 HB2 -0.61 0.05 -0.01 -0.04 1.90 1.30 2jxoA12 ARG 180 HB3 -0.70 -0.01 -0.11 -0.04 1.80 0.93 2jxoA12 ARG 180 HG2 -0.17 -0.18 -0.31 -0.04 1.67 0.98 2jxoA12 ARG 180 HG3 -0.16 0.07 -0.25 -0.04 1.67 1.29 2jxoA12 ARG 180 HD2 -0.13 0.03 -0.13 -0.04 3.22 2.94 2jxoA12 ARG 180 HD3 -0.07 -0.00 -0.12 -0.04 3.22 2.99 2jxoA12 SER 181 H -0.10 0.13 0.19 -0.55 8.46 8.14 2jxoA12 SER 181 HA -0.03 0.19 0.67 -0.75 4.49 4.56 2jxoA12 SER 181 HB2 -0.06 0.13 -0.17 -0.04 3.95 3.81 2jxoA12 SER 181 HB3 -0.04 -0.07 -0.10 -0.04 3.93 3.68 2jxoA12 VAL 182 H 0.02 0.29 0.16 -0.55 8.24 8.16 2jxoA12 VAL 182 HA 0.16 0.13 1.02 -0.75 4.13 4.69 2jxoA12 VAL 182 HB 0.05 0.00 -0.01 -0.04 2.12 2.12 2jxoA12 VAL 182 HG13 0.07 0.05 -0.10 -0.04 0.97 0.95 2jxoA12 VAL 182 HG23 0.11 -0.06 -0.31 -0.04 0.95 0.65 2jxoA12 ASP 183 H 0.10 0.95 0.28 -0.55 8.40 9.19 2jxoA12 ASP 183 HA 0.03 0.17 0.74 -0.75 4.63 4.82 2jxoA12 ASP 183 HB2 0.07 -0.10 -0.09 -0.04 2.71 2.55 2jxoA12 ASP 183 HB3 0.05 -0.08 0.17 -0.04 2.70 2.80 2jxoA12 PRO 184 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 2jxoA12 PRO 184 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 2jxoA12 PRO 184 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2jxoA12 PRO 184 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 2jxoA12 PRO 184 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 2jxoA12 PRO 184 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2jxoA12 PRO 184 HD3 0.02 0.30 0.37 -0.04 3.65 4.30 2jxoA12 ASP 185 H 0.00 0.12 0.22 -0.55 8.40 8.20 2jxoA12 ASP 185 HA -0.00 0.02 0.33 -0.75 4.63 4.22 2jxoA12 ASP 185 HB2 -0.00 -0.07 -0.22 -0.04 2.71 2.38 2jxoA12 ASP 185 HB3 0.00 0.20 0.23 -0.04 2.70 3.09 2jxoA12 SER 186 H 0.00 0.15 -0.09 -0.55 8.46 7.98 2jxoA12 SER 186 HA -0.01 0.29 0.83 -0.75 4.49 4.85 2jxoA12 SER 186 HB2 0.02 0.19 0.20 -0.04 3.95 4.32 2jxoA12 SER 186 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 2jxoA12 PRO 187 HA -0.03 0.04 0.37 -0.51 4.44 4.31 2jxoA12 PRO 187 HB2 -0.05 0.14 0.03 -0.04 2.28 2.36 2jxoA12 PRO 187 HB3 -0.04 -0.07 0.17 -0.04 2.02 2.04 2jxoA12 PRO 187 HG2 -0.04 0.41 -0.05 -0.04 2.03 2.30 2jxoA12 PRO 187 HG3 -0.03 -0.02 0.11 -0.04 2.03 2.04 2jxoA12 PRO 187 HD2 -0.01 0.06 -0.04 -0.04 3.68 3.64 2jxoA12 PRO 187 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 2jxoA12 ALA 188 H -0.06 0.24 -0.25 -0.55 8.40 7.78 2jxoA12 ALA 188 HA -0.17 0.04 0.37 -0.75 4.34 3.84 2jxoA12 ALA 188 HB3 -0.19 0.05 -0.05 -0.04 1.41 1.18 2jxoA12 GLU 189 H -0.02 0.21 -0.11 -0.55 8.60 8.13 2jxoA12 GLU 189 HA -0.01 0.13 0.54 -0.75 4.29 4.19 2jxoA12 GLU 189 HB2 0.00 0.12 0.21 -0.04 2.09 2.38 2jxoA12 GLU 189 HB3 -0.01 -0.01 0.21 -0.04 1.99 2.14 2jxoA12 GLU 189 HG2 0.00 -0.23 0.11 -0.04 2.34 2.17 2jxoA12 GLU 189 HG3 -0.00 0.08 -0.05 -0.04 2.34 2.32 2jxoA12 ALA 190 H -0.02 0.72 -0.01 -0.55 8.40 8.55 2jxoA12 ALA 190 HA -0.01 -0.00 0.29 -0.75 4.34 3.86 2jxoA12 ALA 190 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 2jxoA12 SER 191 H -0.03 0.20 -0.73 -0.55 8.46 7.35 2jxoA12 SER 191 HA -0.02 0.08 0.63 -0.75 4.49 4.43 2jxoA12 SER 191 HB2 -0.04 0.26 0.05 -0.04 3.95 4.19 2jxoA12 SER 191 HB3 -0.04 0.04 0.02 -0.04 3.93 3.90 2jxoA12 GLY 192 H -0.02 0.20 -0.02 -0.55 8.43 8.05 2jxoA12 GLY 192 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2jxoA12 GLY 192 HA3 -0.01 0.17 0.94 -0.51 4.01 4.60 2jxoA12 LEU 193 H -0.02 0.41 0.32 -0.55 8.37 8.53 2jxoA12 LEU 193 HA 0.01 0.06 0.47 -0.75 4.35 4.14 2jxoA12 LEU 193 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 2jxoA12 LEU 193 HB3 -0.03 -0.05 -0.18 -0.04 1.64 1.34 2jxoA12 LEU 193 HG 0.08 -0.04 -0.07 -0.04 1.64 1.57 2jxoA12 LEU 193 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 2jxoA12 LEU 193 HD23 0.14 -0.03 -0.49 -0.04 0.89 0.47 2jxoA12 ARG 194 H 0.05 0.17 0.07 -0.55 8.46 8.20 2jxoA12 ARG 194 HA 0.03 0.12 0.78 -0.75 4.34 4.52 2jxoA12 ARG 194 HB2 0.02 -0.08 0.04 -0.04 1.90 1.84 2jxoA12 ARG 194 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2jxoA12 ARG 194 HG2 0.01 0.16 -0.25 -0.04 1.67 1.55 2jxoA12 ARG 194 HG3 0.01 0.15 -0.36 -0.04 1.67 1.42 2jxoA12 ARG 194 HD2 0.00 -0.14 -0.03 -0.04 3.22 3.01 2jxoA12 ARG 194 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2jxoA12 ALA 195 H 0.03 0.15 0.03 -0.55 8.40 8.07 2jxoA12 ALA 195 HA 0.07 -0.01 0.23 -0.75 4.34 3.88 2jxoA12 ALA 195 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27 2jxoA12 GLN 196 H 0.07 0.24 0.10 -0.55 8.47 8.34 2jxoA12 GLN 196 HA 0.09 0.16 0.42 -0.75 4.36 4.27 2jxoA12 GLN 196 HB2 0.00 0.13 0.23 -0.04 2.15 2.47 2jxoA12 GLN 196 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.10 2jxoA12 GLN 196 HG2 0.02 0.07 -0.04 -0.04 2.40 2.41 2jxoA12 GLN 196 HG3 -0.00 -0.11 -0.59 -0.04 2.39 1.65 2jxoA12 GLN 196 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.88 2jxoA12 GLN 196 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2jxoA12 ASP 197 H 0.07 0.11 -0.30 -0.55 8.40 7.74 2jxoA12 ASP 197 HA 0.03 0.10 0.71 -0.75 4.63 4.70 2jxoA12 ASP 197 HB2 0.06 -0.02 -0.01 -0.04 2.71 2.71 2jxoA12 ASP 197 HB3 0.05 0.05 0.08 -0.04 2.70 2.85 2jxoA12 ARG 198 H 0.05 0.48 0.35 -0.55 8.46 8.79 2jxoA12 ARG 198 HA 0.31 0.14 0.77 -0.75 4.34 4.81 2jxoA12 ARG 198 HB2 0.07 -0.05 0.16 -0.04 1.90 2.04 2jxoA12 ARG 198 HB3 0.17 0.08 -0.02 -0.04 1.80 1.99 2jxoA12 ARG 198 HG2 -0.04 -0.00 0.04 -0.04 1.67 1.62 2jxoA12 ARG 198 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2jxoA12 ARG 198 HD2 -0.18 0.01 -0.06 -0.04 3.22 2.95 2jxoA12 ARG 198 HD3 -0.44 0.06 -0.08 -0.04 3.22 2.71 2jxoA12 ILE 199 H 0.25 0.60 0.40 -0.55 8.25 8.95 2jxoA12 ILE 199 HA 0.09 -0.02 0.49 -0.75 4.18 3.98 2jxoA12 ILE 199 HB 0.01 -0.09 0.17 -0.04 1.89 1.94 2jxoA12 ILE 199 HG12 0.13 0.12 -0.13 -0.04 1.49 1.57 2jxoA12 ILE 199 HG13 0.03 -0.12 -0.36 -0.04 1.21 0.72 2jxoA12 ILE 199 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2jxoA12 ILE 199 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.81 2jxoA12 VAL 200 H 0.06 0.66 0.54 -0.55 8.24 8.94 2jxoA12 VAL 200 HA 0.04 0.15 0.89 -0.75 4.13 4.46 2jxoA12 VAL 200 HB 0.04 -0.02 0.13 -0.04 2.12 2.22 2jxoA12 VAL 200 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 2jxoA12 VAL 200 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 2jxoA12 GLU 201 H 0.04 0.20 0.35 -0.55 8.60 8.64 2jxoA12 GLU 201 HA 0.02 0.27 0.80 -0.75 4.29 4.63 2jxoA12 GLU 201 HB2 0.02 -0.03 -0.79 -0.04 2.09 1.25 2jxoA12 GLU 201 HB3 0.02 0.03 -0.34 -0.04 1.99 1.66 2jxoA12 GLU 201 HG2 0.02 -0.21 -0.03 -0.04 2.34 2.08 2jxoA12 GLU 201 HG3 0.02 -0.03 -0.30 -0.04 2.34 1.99 2jxoA12 VAL 202 H 0.02 0.37 0.03 -0.55 8.24 8.11 2jxoA12 VAL 202 HA 0.03 0.11 0.65 -0.75 4.13 4.16 2jxoA12 VAL 202 HB 0.02 0.01 0.05 -0.04 2.12 2.16 2jxoA12 VAL 202 HG13 0.02 0.02 -0.32 -0.04 0.97 0.65 2jxoA12 VAL 202 HG23 0.03 0.01 -0.31 -0.04 0.95 0.63 2jxoA12 ASN 203 H 0.02 0.55 0.01 -0.55 8.53 8.57 2jxoA12 ASN 203 HA 0.02 -0.19 0.44 -0.75 4.76 4.27 2jxoA12 ASN 203 HB2 0.03 -0.00 -0.15 -0.04 2.88 2.71 2jxoA12 ASN 203 HB3 0.02 0.18 0.28 -0.04 2.79 3.22 2jxoA12 ASN 203 HD21 0.02 0.00 0.10 -0.04 7.03 7.10 2jxoA12 ASN 203 HD22 0.02 -0.03 0.10 -0.04 7.74 7.79 2jxoA12 GLY 204 H 0.02 0.20 -0.24 -0.55 8.43 7.85 2jxoA12 GLY 204 HA2 0.01 0.00 0.24 -0.51 4.01 3.76 2jxoA12 GLY 204 HA3 0.01 0.24 0.76 -0.51 4.01 4.51 2jxoA12 VAL 205 H 0.01 0.32 -0.51 -0.55 8.24 7.51 2jxoA12 VAL 205 HA 0.01 0.14 0.62 -0.75 4.13 4.15 2jxoA12 VAL 205 HB 0.01 0.00 -0.02 -0.04 2.12 2.07 2jxoA12 VAL 205 HG13 0.01 0.04 -0.06 -0.04 0.97 0.92 2jxoA12 VAL 205 HG23 0.01 -0.08 0.17 -0.04 0.95 1.01 2jxoA12 CYS 206 H 0.01 0.31 0.14 -0.55 8.50 8.42 2jxoA12 CYS 206 HA 0.01 0.09 0.63 -0.75 4.58 4.57 2jxoA12 CYS 206 HB2 0.01 -0.02 -0.00 -0.04 2.97 2.92 2jxoA12 CYS 206 HB3 0.01 0.00 0.19 -0.04 2.97 3.13 2jxoA12 MET 207 H 0.01 0.39 0.29 -0.55 8.47 8.61 2jxoA12 MET 207 HA 0.00 0.16 0.90 -0.75 4.52 4.83 2jxoA12 MET 207 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.17 2jxoA12 MET 207 HB3 -0.00 -0.01 -0.07 -0.04 2.03 1.91 2jxoA12 MET 207 HG2 0.00 -0.08 -0.72 -0.04 2.63 1.79 2jxoA12 MET 207 HG3 0.00 -0.03 -0.14 -0.04 2.56 2.34 2jxoA12 MET 207 HE3 0.00 -0.02 -0.09 -0.04 2.10 1.95 2jxoA12 GLU 208 H 0.01 0.16 0.04 -0.55 8.60 8.27 2jxoA12 GLU 208 HA 0.01 0.12 0.72 -0.75 4.29 4.39 2jxoA12 GLU 208 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 2jxoA12 GLU 208 HB3 0.01 -0.05 0.24 -0.04 1.99 2.15 2jxoA12 GLU 208 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 2jxoA12 GLU 208 HG3 0.03 0.23 0.18 -0.04 2.34 2.74 2jxoA12 GLY 209 H -0.02 0.08 0.27 -0.55 8.43 8.22 2jxoA12 GLY 209 HA2 -0.03 -0.11 -0.43 -0.51 4.01 2.93 2jxoA12 GLY 209 HA3 -0.01 0.21 0.77 -0.51 4.01 4.46 2jxoA12 LYS 210 H -0.03 0.20 0.01 -0.55 8.42 8.05 2jxoA12 LYS 210 HA -0.02 0.03 0.27 -0.75 4.32 3.84 2jxoA12 LYS 210 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 2jxoA12 LYS 210 HB3 -0.02 -0.07 -0.08 -0.04 1.79 1.58 2jxoA12 LYS 210 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.41 2jxoA12 LYS 210 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2jxoA12 LYS 210 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 2jxoA12 LYS 210 HD3 -0.01 -0.15 -0.01 -0.04 1.68 1.48 2jxoA12 LYS 210 HE2 -0.01 0.03 -0.12 -0.04 2.99 2.85 2jxoA12 LYS 210 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 2jxoA12 GLN 211 H -0.02 0.06 0.12 -0.55 8.47 8.08 2jxoA12 GLN 211 HA -0.03 0.33 0.63 -0.75 4.36 4.54 2jxoA12 GLN 211 HB2 -0.01 -0.14 0.06 -0.04 2.15 2.02 2jxoA12 GLN 211 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 2jxoA12 GLN 211 HG2 -0.02 0.01 0.04 -0.04 2.40 2.40 2jxoA12 GLN 211 HG3 -0.01 0.01 0.03 -0.04 2.39 2.37 2jxoA12 GLN 211 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 2jxoA12 GLN 211 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.58 2jxoA12 HIS 212 H 0.05 0.28 0.10 -0.55 8.41 8.29 2jxoA12 HIS 212 HA -0.09 0.09 0.32 -0.75 4.63 4.19 2jxoA12 HIS 212 HB2 -0.07 0.18 0.18 -0.04 3.26 3.52 2jxoA12 HIS 212 HB3 -0.05 -0.08 0.17 -0.04 3.20 3.20 2jxoA12 HIS 212 HD2 -0.03 0.05 0.08 -0.04 6.97 7.03 2jxoA12 HIS 212 HE1 -0.06 0.14 0.04 -0.04 7.75 7.82 2jxoA12 GLY 213 H -0.00 0.16 -0.06 -0.55 8.43 7.99 2jxoA12 GLY 213 HA2 -0.15 0.09 0.37 -0.51 4.01 3.81 2jxoA12 GLY 213 HA3 -0.07 0.10 0.27 -0.51 4.01 3.80 2jxoA12 ASP 214 H -0.01 0.02 -0.63 -0.55 8.40 7.23 2jxoA12 ASP 214 HA -0.02 0.10 0.44 -0.75 4.63 4.40 2jxoA12 ASP 214 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 2jxoA12 ASP 214 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 2jxoA12 VAL 215 H 0.00 0.79 -0.05 -0.55 8.24 8.44 2jxoA12 VAL 215 HA -0.01 0.08 0.42 -0.75 4.13 3.86 2jxoA12 VAL 215 HB 0.02 0.03 -0.02 -0.04 2.12 2.11 2jxoA12 VAL 215 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2jxoA12 VAL 215 HG23 -0.04 -0.02 -0.29 -0.04 0.95 0.56 2jxoA12 VAL 216 H 0.00 0.77 -0.06 -0.55 8.24 8.40 2jxoA12 VAL 216 HA -0.06 0.02 0.38 -0.75 4.13 3.72 2jxoA12 VAL 216 HB -0.12 0.01 0.08 -0.04 2.12 2.05 2jxoA12 VAL 216 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 2jxoA12 VAL 216 HG23 -0.14 -0.04 -0.06 -0.04 0.95 0.66 2jxoA12 SER 217 H -0.04 0.49 -0.29 -0.55 8.46 8.08 2jxoA12 SER 217 HA -0.02 0.02 0.43 -0.75 4.49 4.17 2jxoA12 SER 217 HB2 -0.02 0.09 0.18 -0.04 3.95 4.16 2jxoA12 SER 217 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.84 2jxoA12 ALA 218 H -0.01 0.43 -0.32 -0.55 8.40 7.94 2jxoA12 ALA 218 HA 0.01 0.03 0.32 -0.75 4.34 3.94 2jxoA12 ALA 218 HB3 0.00 0.08 0.09 -0.04 1.41 1.54 2jxoA12 ILE 219 H -0.03 0.42 -0.35 -0.55 8.25 7.75 2jxoA12 ILE 219 HA -0.00 0.01 0.31 -0.75 4.18 3.74 2jxoA12 ILE 219 HB -0.21 0.15 0.06 -0.04 1.89 1.84 2jxoA12 ILE 219 HG12 -0.03 0.31 0.07 -0.04 1.49 1.80 2jxoA12 ILE 219 HG13 -0.07 -0.09 -0.06 -0.04 1.21 0.96 2jxoA12 ILE 219 HG23 -0.69 -0.02 -0.08 -0.04 0.93 0.10 2jxoA12 ILE 219 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.85 2jxoA12 ARG 220 H -0.01 0.31 -0.36 -0.55 8.46 7.85 2jxoA12 ARG 220 HA 0.18 0.04 0.46 -0.75 4.34 4.27 2jxoA12 ARG 220 HB2 0.05 -0.02 0.11 -0.04 1.90 2.00 2jxoA12 ARG 220 HB3 0.03 0.14 0.16 -0.04 1.80 2.09 2jxoA12 ARG 220 HG2 0.05 0.00 -0.12 -0.04 1.67 1.56 2jxoA12 ARG 220 HG3 0.09 -0.03 0.07 -0.04 1.67 1.76 2jxoA12 ARG 220 HD2 0.04 -0.03 0.00 -0.04 3.22 3.20 2jxoA12 ARG 220 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 2jxoA12 ALA 221 H 0.03 0.51 -0.22 -0.55 8.40 8.18 2jxoA12 ALA 221 HA 0.03 0.04 0.60 -0.75 4.34 4.26 2jxoA12 ALA 221 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2jxoA12 GLY 222 H 0.07 0.27 -0.82 -0.55 8.43 7.40 2jxoA12 GLY 222 HA2 0.04 0.07 0.54 -0.51 4.01 4.15 2jxoA12 GLY 222 HA3 0.07 -0.03 0.24 -0.51 4.01 3.77 2jxoA12 GLY 223 H 0.05 0.12 -0.72 -0.55 8.43 7.33 2jxoA12 GLY 223 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 2jxoA12 GLY 223 HA3 0.03 -0.06 0.36 -0.51 4.01 3.83 2jxoA12 ASP 224 H 0.01 0.10 0.23 -0.55 8.40 8.20 2jxoA12 ASP 224 HA -0.00 0.06 0.73 -0.75 4.63 4.67 2jxoA12 ASP 224 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 2jxoA12 ASP 224 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 2jxoA12 GLU 225 H 0.02 0.13 0.11 -0.55 8.60 8.31 2jxoA12 GLU 225 HA 0.01 0.14 0.96 -0.75 4.29 4.64 2jxoA12 GLU 225 HB2 0.01 -0.06 0.00 -0.04 2.09 1.99 2jxoA12 GLU 225 HB3 0.01 0.02 0.13 -0.04 1.99 2.12 2jxoA12 GLU 225 HG2 0.01 -0.03 -0.23 -0.04 2.34 2.05 2jxoA12 GLU 225 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 2jxoA12 THR 226 H 0.02 0.55 0.15 -0.55 8.28 8.45 2jxoA12 THR 226 HA 0.04 0.19 0.97 -0.75 4.39 4.83 2jxoA12 THR 226 HB 0.05 -0.02 0.21 -0.04 4.32 4.52 2jxoA12 THR 226 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.13 2jxoA12 LYS 227 H 0.02 0.25 0.06 -0.55 8.42 8.20 2jxoA12 LYS 227 HA 0.00 0.21 0.71 -0.75 4.32 4.49 2jxoA12 LYS 227 HB2 0.01 -0.20 0.10 -0.04 1.87 1.74 2jxoA12 LYS 227 HB3 0.01 0.09 -0.02 -0.04 1.79 1.82 2jxoA12 LYS 227 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.30 2jxoA12 LYS 227 HG3 0.01 0.07 -0.02 -0.04 1.46 1.48 2jxoA12 LYS 227 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 2jxoA12 LYS 227 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 2jxoA12 LYS 227 HE2 0.01 -0.06 -0.29 -0.04 2.99 2.61 2jxoA12 LYS 227 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 2jxoA12 LEU 228 H -0.00 0.61 0.43 -0.55 8.37 8.86 2jxoA12 LEU 228 HA 0.03 0.12 0.82 -0.75 4.35 4.57 2jxoA12 LEU 228 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.62 2jxoA12 LEU 228 HB3 0.06 0.00 -0.03 -0.04 1.64 1.63 2jxoA12 LEU 228 HG -0.01 0.19 -0.15 -0.04 1.64 1.63 2jxoA12 LEU 228 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2jxoA12 LEU 228 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.72 2jxoA12 LEU 229 H 0.03 0.25 0.15 -0.55 8.37 8.26 2jxoA12 LEU 229 HA 0.02 0.30 1.14 -0.75 4.35 5.06 2jxoA12 LEU 229 HB2 0.02 -0.01 -0.06 -0.04 1.64 1.55 2jxoA12 LEU 229 HB3 0.03 -0.18 0.17 -0.04 1.64 1.61 2jxoA12 LEU 229 HG 0.03 0.07 -0.19 -0.04 1.64 1.51 2jxoA12 LEU 229 HD13 0.02 -0.04 -0.32 -0.04 0.93 0.55 2jxoA12 LEU 229 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 2jxoA12 VAL 230 H 0.04 0.38 0.19 -0.55 8.24 8.30 2jxoA12 VAL 230 HA 0.07 0.40 1.05 -0.75 4.13 4.89 2jxoA12 VAL 230 HB 0.08 -0.09 -0.15 -0.04 2.12 1.92 2jxoA12 VAL 230 HG13 0.10 -0.04 -0.34 -0.04 0.97 0.66 2jxoA12 VAL 230 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.79 2jxoA12 VAL 231 H 0.06 0.20 0.23 -0.55 8.24 8.19 2jxoA12 VAL 231 HA 0.03 0.22 1.03 -0.75 4.13 4.65 2jxoA12 VAL 231 HB 0.03 -0.17 0.13 -0.04 2.12 2.08 2jxoA12 VAL 231 HG13 0.02 0.06 -0.08 -0.04 0.97 0.92 2jxoA12 VAL 231 HG23 0.04 0.00 -0.15 -0.04 0.95 0.81 2jxoA12 ASP 232 H 0.02 0.36 0.13 -0.55 8.40 8.36 2jxoA12 ASP 232 HA 0.02 -0.01 0.53 -0.75 4.63 4.42 2jxoA12 ASP 232 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 2jxoA12 ASP 232 HB3 0.02 0.14 0.17 -0.04 2.70 3.00 2jxoA12 ARG 233 H 0.01 0.18 0.23 -0.55 8.46 8.33 2jxoA12 ARG 233 HA -0.00 0.21 0.79 -0.75 4.34 4.59 2jxoA12 ARG 233 HB2 -0.05 0.03 0.13 -0.04 1.90 1.98 2jxoA12 ARG 233 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 2jxoA12 ARG 233 HG2 -0.04 -0.08 0.08 -0.04 1.67 1.59 2jxoA12 ARG 233 HG3 -0.09 -0.01 0.04 -0.04 1.67 1.57 2jxoA12 ARG 233 HD2 -0.15 0.34 0.11 -0.04 3.22 3.48 2jxoA12 ARG 233 HD3 -0.09 -0.07 0.01 -0.04 3.22 3.03 2jxoA12 GLU 234 H 0.02 0.07 0.06 -0.55 8.60 8.20 2jxoA12 GLU 234 HA 0.04 0.15 0.47 -0.75 4.29 4.20 2jxoA12 GLU 234 HB2 0.03 -0.05 0.14 -0.04 2.09 2.16 2jxoA12 GLU 234 HB3 0.04 0.04 -0.00 -0.04 1.99 2.03 2jxoA12 GLU 234 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 2jxoA12 GLU 234 HG3 -0.00 0.09 0.06 -0.04 2.34 2.44 2jxoA12 THR 235 H 0.07 0.13 -0.10 -0.55 8.28 7.83 2jxoA12 THR 235 HA 0.23 -0.08 0.42 -0.75 4.39 4.21 2jxoA12 THR 235 HB 0.06 0.07 -0.05 -0.04 4.32 4.36 2jxoA12 THR 235 HG23 0.08 0.04 -0.06 -0.04 1.22 1.24 2jxoA12 ASP 236 H 0.07 -0.02 -0.80 -0.55 8.40 7.10 2jxoA12 ASP 236 HA 0.06 0.08 0.33 -0.75 4.63 4.34 2jxoA12 ASP 236 HB2 0.03 0.24 0.12 -0.04 2.71 3.05 2jxoA12 ASP 236 HB3 0.02 0.09 0.05 -0.04 2.70 2.82 2jxoA12 GLU 237 H 0.09 0.18 -0.34 -0.55 8.60 7.99 2jxoA12 GLU 237 HA 0.04 0.25 0.87 -0.75 4.29 4.70 2jxoA12 GLU 237 HB2 0.05 -0.02 0.01 -0.04 2.09 2.10 2jxoA12 GLU 237 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 2jxoA12 GLU 237 HG2 0.08 0.16 0.31 -0.04 2.34 2.85 2jxoA12 GLU 237 HG3 0.11 -0.01 0.02 -0.04 2.34 2.42 2jxoA12 PHE 238 H 0.23 0.52 0.23 -0.55 8.34 8.76 2jxoA12 PHE 238 HA 0.03 0.06 0.43 -0.75 4.62 4.38 2jxoA12 PHE 238 HB2 0.03 -0.05 0.16 -0.04 3.15 3.26 2jxoA12 PHE 238 HB3 0.08 -0.15 0.07 -0.04 3.06 3.01 2jxoA12 PHE 238 HD2 0.05 -0.01 -0.04 -0.04 7.28 7.23 2jxoA12 PHE 238 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2jxoA12 PHE 238 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 2jxoA12 PHE 239 H 0.32 0.04 0.05 -0.55 8.34 8.20 2jxoA12 PHE 239 HA -0.20 0.02 0.36 -0.75 4.62 4.05 2jxoA12 PHE 239 HB2 0.04 -0.15 0.13 -0.04 3.15 3.12 2jxoA12 PHE 239 HB3 0.00 0.27 0.07 -0.04 3.06 3.36 2jxoA12 PHE 239 HD2 -0.05 0.01 -0.03 -0.04 7.28 7.17 2jxoA12 PHE 239 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2jxoA12 PHE 239 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.24 2jxoA12 LYS 240 H 0.08 0.09 -0.82 -0.55 8.42 7.23 2jxoA12 LYS 240 HA -0.13 0.08 0.38 -0.75 4.32 3.89 2jxoA12 LYS 240 HB2 0.04 0.04 -0.08 -0.04 1.87 1.82 2jxoA12 LYS 240 HB3 -0.01 0.12 0.01 -0.04 1.79 1.87 2jxoA12 LYS 240 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.34 2jxoA12 LYS 240 HG3 -0.02 -0.05 -0.04 -0.04 1.46 1.31 2jxoA12 LYS 240 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 2jxoA12 LYS 240 HD3 -0.00 0.28 0.12 -0.04 1.68 2.04 2jxoA12 LYS 240 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 2jxoA12 LYS 240 HE3 -0.03 -0.07 0.04 -0.04 2.99 2.88