============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 8.581 8.542 -4.269 -99.200 -91.000 HIS 7 0.900 18.231 16.796 3.995 -99.200 -91.000 PHE 22 1.000 22.622 11.360 2.829 -99.200 -91.000 HIS 27 0.900 21.954 4.730 14.239 -99.200 -91.000 PHE 28 1.000 22.130 -1.211 20.072 -99.200 -91.000 TRP 29 1.040 18.898 5.364 20.521 -99.200 -91.000 TRP6 29 1.020 18.581 4.770 22.783 -99.200 -91.000 HIS 38 0.900 35.047 7.715 -0.962 -99.200 -91.000 HIS 52 0.900 11.597 -9.460 15.714 -99.200 -91.000 PHE 57 1.000 20.631 -5.754 8.761 -99.200 -91.000 TRP 71 1.040 39.635 -5.129 7.560 -99.200 -91.000 TRP6 71 1.020 38.789 -3.230 8.676 -99.200 -91.000 TYR 76 0.840 36.267 -12.032 11.655 -99.200 -91.000 HIS 83 0.900 31.909 -8.594 4.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtkA16 MET 172 H -0.03 0.04 0.05 -0.55 8.47 7.99 2jtkA16 MET 172 HA -0.02 -0.03 0.18 -0.75 4.52 3.88 2jtkA16 MET 172 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 2jtkA16 MET 172 HB3 -0.02 0.03 0.08 -0.04 2.03 2.07 2jtkA16 MET 172 HG2 -0.02 -0.01 0.04 -0.04 2.63 2.60 2jtkA16 MET 172 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.49 2jtkA16 MET 172 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 2jtkA16 PRO 173 HA -0.15 0.05 0.37 -0.51 4.44 4.20 2jtkA16 PRO 173 HB2 -0.81 -0.00 0.01 -0.04 2.28 1.44 2jtkA16 PRO 173 HB3 -0.24 0.02 0.09 -0.04 2.02 1.85 2jtkA16 PRO 173 HG2 -0.14 0.04 -0.00 -0.04 2.03 1.89 2jtkA16 PRO 173 HG3 -0.13 0.03 0.05 -0.04 2.03 1.94 2jtkA16 PRO 173 HD2 -0.04 0.07 0.15 -0.04 3.68 3.83 2jtkA16 PRO 173 HD3 -0.07 0.09 0.12 -0.04 3.65 3.75 2jtkA16 HIS 174 H -0.24 0.05 0.08 -0.55 8.41 7.76 2jtkA16 HIS 174 HA 0.01 -0.08 0.37 -0.75 4.63 4.17 2jtkA16 HIS 174 HB2 -0.00 0.22 0.11 -0.04 3.26 3.55 2jtkA16 HIS 174 HB3 0.01 -0.03 -0.04 -0.04 3.20 3.10 2jtkA16 HIS 174 HD2 0.00 0.06 -0.16 -0.04 6.97 6.82 2jtkA16 HIS 174 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2jtkA16 ILE 175 H 0.07 0.01 0.07 -0.55 8.25 7.84 2jtkA16 ILE 175 HA 0.02 0.14 0.60 -0.75 4.18 4.18 2jtkA16 ILE 175 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 2jtkA16 ILE 175 HG12 0.02 0.13 -0.11 -0.04 1.49 1.49 2jtkA16 ILE 175 HG13 0.00 0.04 -0.06 -0.04 1.21 1.15 2jtkA16 ILE 175 HG23 0.04 -0.03 0.15 -0.04 0.93 1.04 2jtkA16 ILE 175 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2jtkA16 LYS 176 H -0.01 0.16 0.06 -0.55 8.42 8.08 2jtkA16 LYS 176 HA 0.01 0.02 0.21 -0.75 4.32 3.82 2jtkA16 LYS 176 HB2 -0.04 -0.23 -0.02 -0.04 1.87 1.55 2jtkA16 LYS 176 HB3 -0.02 0.09 -0.06 -0.04 1.79 1.76 2jtkA16 LYS 176 HG2 -0.09 0.07 -0.05 -0.04 1.46 1.35 2jtkA16 LYS 176 HG3 -0.08 0.09 -0.31 -0.04 1.46 1.12 2jtkA16 LYS 176 HD2 -0.45 0.09 -0.22 -0.04 1.69 1.08 2jtkA16 LYS 176 HD3 -0.04 -0.17 -0.25 -0.04 1.68 1.17 2jtkA16 LYS 176 HE2 -0.34 -0.00 -0.07 -0.04 2.99 2.55 2jtkA16 LYS 176 HE3 -0.06 -0.06 -0.06 -0.04 2.99 2.77 2jtkA16 GLY 177 H -0.06 -0.19 0.10 -0.55 8.43 7.74 2jtkA16 GLY 177 HA2 0.03 0.34 0.73 -0.51 4.01 4.60 2jtkA16 GLY 177 HA3 0.01 -0.09 0.33 -0.51 4.01 3.75 2jtkA16 HIS 178 H -0.59 -0.01 0.07 -0.55 8.41 7.33 2jtkA16 HIS 178 HA -0.46 -0.00 0.25 -0.75 4.63 3.67 2jtkA16 HIS 178 HB2 -0.13 0.02 -0.70 -0.04 3.26 2.41 2jtkA16 HIS 178 HB3 -0.09 0.14 0.05 -0.04 3.20 3.25 2jtkA16 HIS 178 HD2 -0.05 0.06 -0.00 -0.04 6.97 6.94 2jtkA16 HIS 178 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.60 2jtkA16 GLU 179 H 0.03 -0.16 -0.57 -0.55 8.60 7.36 2jtkA16 GLU 179 HA 0.19 0.25 0.34 -0.75 4.29 4.32 2jtkA16 GLU 179 HB2 0.35 -0.13 -0.15 -0.04 2.09 2.12 2jtkA16 GLU 179 HB3 0.10 0.19 0.18 -0.04 1.99 2.42 2jtkA16 GLU 179 HG2 0.11 0.06 0.03 -0.04 2.34 2.51 2jtkA16 GLU 179 HG3 0.14 -0.05 0.05 -0.04 2.34 2.44 2jtkA16 GLY 180 H 0.06 0.02 0.15 -0.55 8.43 8.12 2jtkA16 GLY 180 HA2 0.00 -0.04 0.26 -0.51 4.01 3.73 2jtkA16 GLY 180 HA3 0.03 0.23 0.89 -0.51 4.01 4.65 2jtkA16 ASP 181 H 0.04 -0.17 0.27 -0.55 8.40 7.99 2jtkA16 ASP 181 HA 0.01 0.23 0.96 -0.75 4.63 5.08 2jtkA16 ASP 181 HB2 0.02 -0.14 0.27 -0.04 2.71 2.83 2jtkA16 ASP 181 HB3 0.01 0.12 0.04 -0.04 2.70 2.83 2jtkA16 PRO 182 HA 0.03 0.32 0.64 -0.51 4.44 4.93 2jtkA16 PRO 182 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 2jtkA16 PRO 182 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2jtkA16 PRO 182 HG2 0.01 0.01 0.15 -0.04 2.03 2.15 2jtkA16 PRO 182 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2jtkA16 PRO 182 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2jtkA16 PRO 182 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2jtkA16 CYS 183 H 0.04 0.38 0.16 -0.55 8.50 8.53 2jtkA16 CYS 183 HA 0.04 0.16 0.91 -0.75 4.58 4.94 2jtkA16 CYS 183 HB2 0.06 -0.11 -0.02 -0.04 2.97 2.86 2jtkA16 CYS 183 HB3 0.06 0.19 -0.10 -0.04 2.97 3.08 2jtkA16 LEU 184 H 0.04 0.05 0.13 -0.55 8.37 8.05 2jtkA16 LEU 184 HA 0.04 0.20 0.62 -0.75 4.35 4.46 2jtkA16 LEU 184 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 2jtkA16 LEU 184 HB3 0.03 0.06 -0.26 -0.04 1.64 1.43 2jtkA16 LEU 184 HG 0.03 -0.03 -0.15 -0.04 1.64 1.45 2jtkA16 LEU 184 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2jtkA16 LEU 184 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 2jtkA16 ARG 185 H 0.05 0.11 0.05 -0.55 8.46 8.12 2jtkA16 ARG 185 HA 0.04 0.28 0.89 -0.75 4.34 4.80 2jtkA16 ARG 185 HB2 0.05 0.02 -0.05 -0.04 1.90 1.87 2jtkA16 ARG 185 HB3 0.05 -0.19 -0.05 -0.04 1.80 1.57 2jtkA16 ARG 185 HG2 0.04 0.11 0.16 -0.04 1.67 1.94 2jtkA16 ARG 185 HG3 0.04 0.05 0.04 -0.04 1.67 1.76 2jtkA16 ARG 185 HD2 0.05 -0.15 0.06 -0.04 3.22 3.13 2jtkA16 ARG 185 HD3 0.04 -0.04 0.13 -0.04 3.22 3.31 2jtkA16 SER 186 H 0.04 0.15 0.13 -0.55 8.46 8.24 2jtkA16 SER 186 HA 0.06 0.13 0.34 -0.75 4.49 4.26 2jtkA16 SER 186 HB2 0.04 -0.07 0.14 -0.04 3.95 4.02 2jtkA16 SER 186 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 2jtkA16 SER 187 H 0.05 -0.14 -0.60 -0.55 8.46 7.23 2jtkA16 SER 187 HA 0.07 0.18 0.87 -0.75 4.49 4.85 2jtkA16 SER 187 HB2 0.05 -0.16 0.12 -0.04 3.95 3.92 2jtkA16 SER 187 HB3 0.06 0.09 0.05 -0.04 3.93 4.09 2jtkA16 ASP 188 H 0.06 0.08 0.09 -0.55 8.40 8.08 2jtkA16 ASP 188 HA 0.06 0.00 0.35 -0.75 4.63 4.29 2jtkA16 ASP 188 HB2 0.06 -0.03 -0.32 -0.04 2.71 2.37 2jtkA16 ASP 188 HB3 0.05 0.16 0.28 -0.04 2.70 3.15 2jtkA16 CYS 189 H 0.07 0.07 -0.21 -0.55 8.50 7.89 2jtkA16 CYS 189 HA 0.06 0.10 0.50 -0.75 4.58 4.49 2jtkA16 CYS 189 HB2 0.14 0.19 -0.48 -0.04 2.97 2.78 2jtkA16 CYS 189 HB3 0.22 -0.26 -0.16 -0.04 2.97 2.72 2jtkA16 ILE 190 H 0.01 -0.12 0.14 -0.55 8.25 7.72 2jtkA16 ILE 190 HA 0.01 0.13 0.35 -0.75 4.18 3.91 2jtkA16 ILE 190 HB 0.04 0.02 -0.05 -0.04 1.89 1.86 2jtkA16 ILE 190 HG12 -0.10 0.14 0.07 -0.04 1.49 1.56 2jtkA16 ILE 190 HG13 -0.39 -0.31 0.21 -0.04 1.21 0.68 2jtkA16 ILE 190 HG23 0.02 0.00 0.05 -0.04 0.93 0.96 2jtkA16 ILE 190 HD13 -0.76 0.08 0.03 -0.04 0.88 0.19 2jtkA16 ASP 191 H 0.05 0.14 0.16 -0.55 8.40 8.20 2jtkA16 ASP 191 HA 0.05 0.13 0.40 -0.75 4.63 4.45 2jtkA16 ASP 191 HB2 0.04 -0.03 0.17 -0.04 2.71 2.85 2jtkA16 ASP 191 HB3 0.05 0.03 -0.03 -0.04 2.70 2.72 2jtkA16 GLY 192 H 0.19 -0.08 -0.56 -0.55 8.43 7.44 2jtkA16 GLY 192 HA2 0.09 0.26 0.85 -0.51 4.01 4.70 2jtkA16 GLY 192 HA3 0.14 -0.03 0.29 -0.51 4.01 3.90 2jtkA16 PHE 193 H 0.25 0.77 -0.30 -0.55 8.34 8.51 2jtkA16 PHE 193 HA 0.03 0.13 0.84 -0.75 4.62 4.87 2jtkA16 PHE 193 HB2 0.04 -0.21 -0.00 -0.04 3.15 2.94 2jtkA16 PHE 193 HB3 0.04 0.11 -0.07 -0.04 3.06 3.10 2jtkA16 PHE 193 HD2 0.03 -0.06 -0.57 -0.04 7.28 6.64 2jtkA16 PHE 193 HE2 -0.01 0.07 -0.11 -0.04 7.38 7.29 2jtkA16 PHE 193 HZ -0.05 0.10 -0.06 -0.04 7.32 7.27 2jtkA16 CYS 194 H 0.10 0.75 0.25 -0.55 8.50 9.04 2jtkA16 CYS 194 HA 0.10 0.12 0.86 -0.75 4.58 4.91 2jtkA16 CYS 194 HB2 0.05 0.01 -0.04 -0.04 2.97 2.95 2jtkA16 CYS 194 HB3 0.03 0.03 -0.07 -0.04 2.97 2.93 2jtkA16 CYS 195 H 0.10 0.17 0.17 -0.55 8.50 8.39 2jtkA16 CYS 195 HA 0.11 -0.08 0.72 -0.75 4.58 4.58 2jtkA16 CYS 195 HB2 0.09 0.17 0.03 -0.04 2.97 3.22 2jtkA16 CYS 195 HB3 0.09 0.02 0.07 -0.04 2.97 3.11 2jtkA16 ALA 196 H 0.12 0.43 0.42 -0.55 8.40 8.82 2jtkA16 ALA 196 HA 0.12 0.26 0.92 -0.75 4.34 4.89 2jtkA16 ALA 196 HB3 0.14 -0.00 -0.12 -0.04 1.41 1.39 2jtkA16 ARG 197 H 0.03 0.17 0.26 -0.55 8.46 8.37 2jtkA16 ARG 197 HA -0.01 0.11 0.89 -0.75 4.34 4.57 2jtkA16 ARG 197 HB2 -0.35 0.26 0.16 -0.04 1.90 1.93 2jtkA16 ARG 197 HB3 -0.31 -0.09 -0.20 -0.04 1.80 1.15 2jtkA16 ARG 197 HG2 -0.37 -0.04 -0.07 -0.04 1.67 1.14 2jtkA16 ARG 197 HG3 -0.14 0.02 0.00 -0.04 1.67 1.51 2jtkA16 ARG 197 HD2 -0.11 0.04 -0.12 -0.04 3.22 2.99 2jtkA16 ARG 197 HD3 -0.72 0.05 -0.01 -0.04 3.22 2.50 2jtkA16 HIS 198 H 0.10 0.23 0.03 -0.55 8.41 8.22 2jtkA16 HIS 198 HA 0.02 0.15 0.87 -0.75 4.63 4.92 2jtkA16 HIS 198 HB2 0.08 0.17 0.13 -0.04 3.26 3.61 2jtkA16 HIS 198 HB3 0.14 -0.16 -0.05 -0.04 3.20 3.09 2jtkA16 HIS 198 HD2 0.06 -0.02 -0.39 -0.04 6.97 6.58 2jtkA16 HIS 198 HE1 0.11 0.00 -0.03 -0.04 7.75 7.78 2jtkA16 PHE 199 H 0.11 0.12 0.07 -0.55 8.34 8.08 2jtkA16 PHE 199 HA -0.19 0.07 0.28 -0.75 4.62 4.02 2jtkA16 PHE 199 HB2 -0.52 -0.04 0.17 -0.04 3.15 2.72 2jtkA16 PHE 199 HB3 -0.81 0.06 0.02 -0.04 3.06 2.29 2jtkA16 PHE 199 HD2 -0.31 0.00 0.01 -0.04 7.28 6.94 2jtkA16 PHE 199 HE2 -0.16 0.01 -0.00 -0.04 7.38 7.19 2jtkA16 PHE 199 HZ -0.12 0.01 0.00 -0.04 7.32 7.16 2jtkA16 TRP 200 H -0.37 0.03 -0.04 -0.55 7.97 7.04 2jtkA16 TRP 200 HA 0.10 0.03 0.34 -0.75 4.62 4.33 2jtkA16 TRP 200 HB2 0.08 -0.04 0.05 -0.04 3.23 3.27 2jtkA16 TRP 200 HB3 0.06 0.03 0.01 -0.04 3.23 3.28 2jtkA16 TRP 200 HD1 0.12 0.01 0.01 -0.04 7.22 7.32 2jtkA16 TRP 200 HE1 0.05 0.01 0.01 -0.04 10.20 10.23 2jtkA16 TRP 200 HE3 0.06 0.04 0.01 -0.04 7.59 7.66 2jtkA16 TRP 200 HZ2 -0.02 0.00 0.00 -0.04 7.44 7.39 2jtkA16 TRP 200 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 2jtkA16 TRP 200 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.15 2jtkA16 THR 201 H 0.32 0.06 -0.24 -0.55 8.28 7.87 2jtkA16 THR 201 HA 0.10 0.18 0.51 -0.75 4.39 4.43 2jtkA16 THR 201 HB 0.13 0.10 -0.18 -0.04 4.32 4.33 2jtkA16 THR 201 HG23 0.11 -0.02 -0.26 -0.04 1.22 1.02 2jtkA16 LYS 202 H 0.06 0.16 0.16 -0.55 8.42 8.24 2jtkA16 LYS 202 HA 0.08 -0.09 0.75 -0.75 4.32 4.31 2jtkA16 LYS 202 HB2 0.02 -0.05 0.19 -0.04 1.87 1.99 2jtkA16 LYS 202 HB3 0.04 0.13 0.26 -0.04 1.79 2.18 2jtkA16 LYS 202 HG2 0.05 0.03 -0.08 -0.04 1.46 1.43 2jtkA16 LYS 202 HG3 0.03 -0.00 0.11 -0.04 1.46 1.55 2jtkA16 LYS 202 HD2 0.02 -0.03 -0.15 -0.04 1.69 1.49 2jtkA16 LYS 202 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2jtkA16 LYS 202 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2jtkA16 LYS 202 HE3 0.05 0.00 -0.39 -0.04 2.99 2.62 2jtkA16 ILE 203 H 0.10 0.21 0.27 -0.55 8.25 8.28 2jtkA16 ILE 203 HA 0.04 0.27 0.89 -0.75 4.18 4.62 2jtkA16 ILE 203 HB -0.02 -0.11 0.05 -0.04 1.89 1.76 2jtkA16 ILE 203 HG12 -0.14 0.05 -0.05 -0.04 1.49 1.32 2jtkA16 ILE 203 HG13 -0.03 -0.01 -0.22 -0.04 1.21 0.90 2jtkA16 ILE 203 HG23 -0.00 0.03 -0.32 -0.04 0.93 0.60 2jtkA16 ILE 203 HD13 -0.61 -0.01 -0.12 -0.04 0.88 0.10 2jtkA16 CYS 204 H 0.05 0.12 0.32 -0.55 8.50 8.44 2jtkA16 CYS 204 HA 0.12 0.12 0.94 -0.75 4.58 5.00 2jtkA16 CYS 204 HB2 0.08 0.06 0.27 -0.04 2.97 3.34 2jtkA16 CYS 204 HB3 0.16 -0.25 -0.02 -0.04 2.97 2.82 2jtkA16 LYS 205 H 0.16 0.69 0.37 -0.55 8.42 9.10 2jtkA16 LYS 205 HA 0.19 0.10 0.92 -0.75 4.32 4.76 2jtkA16 LYS 205 HB2 0.12 -0.01 -0.02 -0.04 1.87 1.92 2jtkA16 LYS 205 HB3 0.07 0.13 -0.01 -0.04 1.79 1.94 2jtkA16 LYS 205 HG2 0.14 0.01 -0.05 -0.04 1.46 1.51 2jtkA16 LYS 205 HG3 0.11 0.04 -0.04 -0.04 1.46 1.54 2jtkA16 LYS 205 HD2 0.15 -0.02 -0.23 -0.04 1.69 1.55 2jtkA16 LYS 205 HD3 0.17 -0.03 -0.37 -0.04 1.68 1.41 2jtkA16 LYS 205 HE2 0.37 -0.01 -0.23 -0.04 2.99 3.07 2jtkA16 LYS 205 HE3 0.17 0.01 -0.19 -0.04 2.99 2.94 2jtkA16 PRO 206 HA -1.63 -0.01 0.51 -0.51 4.44 2.81 2jtkA16 PRO 206 HB2 -0.38 0.16 0.10 -0.04 2.28 2.13 2jtkA16 PRO 206 HB3 -0.76 -0.03 0.13 -0.04 2.02 1.32 2jtkA16 PRO 206 HG2 -0.09 0.10 -0.01 -0.04 2.03 1.98 2jtkA16 PRO 206 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2jtkA16 PRO 206 HD2 0.03 0.12 0.19 -0.04 3.68 3.98 2jtkA16 PRO 206 HD3 0.13 0.10 0.18 -0.04 3.65 4.02 2jtkA16 VAL 207 H -0.43 0.13 0.20 -0.55 8.24 7.59 2jtkA16 VAL 207 HA -0.07 0.15 0.47 -0.75 4.13 3.92 2jtkA16 VAL 207 HB -0.03 0.03 -0.08 -0.04 2.12 2.01 2jtkA16 VAL 207 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.69 2jtkA16 VAL 207 HG23 -0.08 0.00 0.04 -0.04 0.95 0.87 2jtkA16 LEU 208 H -0.01 0.45 0.14 -0.55 8.37 8.41 2jtkA16 LEU 208 HA 0.02 0.18 0.71 -0.75 4.35 4.51 2jtkA16 LEU 208 HB2 0.02 -0.09 -0.19 -0.04 1.64 1.33 2jtkA16 LEU 208 HB3 0.04 -0.08 0.05 -0.04 1.64 1.61 2jtkA16 LEU 208 HG 0.02 0.17 -0.32 -0.04 1.64 1.47 2jtkA16 LEU 208 HD13 0.06 -0.10 0.02 -0.04 0.93 0.87 2jtkA16 LEU 208 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.56 2jtkA16 HIS 209 H 0.08 0.23 0.13 -0.55 8.41 8.31 2jtkA16 HIS 209 HA -0.02 0.07 0.73 -0.75 4.63 4.67 2jtkA16 HIS 209 HB2 -0.02 0.05 -0.22 -0.04 3.26 3.03 2jtkA16 HIS 209 HB3 -0.02 0.12 -0.06 -0.04 3.20 3.19 2jtkA16 HIS 209 HD2 -0.02 0.11 0.03 -0.04 6.97 7.04 2jtkA16 HIS 209 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 2jtkA16 GLN 210 H -0.56 0.13 0.03 -0.55 8.47 7.53 2jtkA16 GLN 210 HA -0.10 -0.03 -0.09 -0.75 4.36 3.40 2jtkA16 GLN 210 HB2 -0.15 -0.15 0.10 -0.04 2.15 1.90 2jtkA16 GLN 210 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2jtkA16 GLN 210 HG2 -0.08 0.24 0.08 -0.04 2.40 2.60 2jtkA16 GLN 210 HG3 -0.06 -0.12 0.13 -0.04 2.39 2.29 2jtkA16 GLN 210 HE21 -0.08 0.06 -0.28 -0.04 6.97 6.63 2jtkA16 GLN 210 HE22 -0.04 0.00 -0.10 -0.04 7.69 7.51 2jtkA16 GLY 211 H -0.08 0.66 0.36 -0.55 8.43 8.82 2jtkA16 GLY 211 HA2 -0.18 0.00 0.42 -0.51 4.01 3.74 2jtkA16 GLY 211 HA3 -0.07 0.16 0.80 -0.51 4.01 4.38 2jtkA16 GLU 212 H -0.00 0.43 -0.04 -0.55 8.60 8.44 2jtkA16 GLU 212 HA 0.07 0.14 0.69 -0.75 4.29 4.43 2jtkA16 GLU 212 HB2 0.04 0.03 0.12 -0.04 2.09 2.25 2jtkA16 GLU 212 HB3 0.06 0.07 0.09 -0.04 1.99 2.17 2jtkA16 GLU 212 HG2 0.06 0.11 -0.05 -0.04 2.34 2.41 2jtkA16 GLU 212 HG3 0.05 -0.08 0.08 -0.04 2.34 2.35 2jtkA16 VAL 213 H 0.12 0.10 0.18 -0.55 8.24 8.09 2jtkA16 VAL 213 HA 0.25 0.30 0.65 -0.75 4.13 4.57 2jtkA16 VAL 213 HB 0.10 -0.04 0.13 -0.04 2.12 2.28 2jtkA16 VAL 213 HG13 0.08 0.01 -0.03 -0.04 0.97 0.99 2jtkA16 VAL 213 HG23 0.18 -0.00 0.08 -0.04 0.95 1.17 2jtkA16 CYS 214 H 0.20 0.63 -0.06 -0.55 8.50 8.72 2jtkA16 CYS 214 HA 0.09 0.26 0.76 -0.75 4.58 4.94 2jtkA16 CYS 214 HB2 0.10 0.02 -0.52 -0.04 2.97 2.53 2jtkA16 CYS 214 HB3 0.19 -0.05 -0.30 -0.04 2.97 2.77 2jtkA16 THR 215 H 0.10 0.22 -0.06 -0.55 8.28 7.98 2jtkA16 THR 215 HA 0.22 0.14 0.81 -0.75 4.39 4.80 2jtkA16 THR 215 HB 0.01 -0.01 -0.16 -0.04 4.32 4.12 2jtkA16 THR 215 HG23 0.05 0.07 -0.27 -0.04 1.22 1.02 2jtkA16 LYS 216 H 0.31 0.17 0.01 -0.55 8.42 8.36 2jtkA16 LYS 216 HA 0.00 0.24 0.86 -0.75 4.32 4.67 2jtkA16 LYS 216 HB2 -0.07 0.04 0.09 -0.04 1.87 1.89 2jtkA16 LYS 216 HB3 -0.08 -0.02 -0.13 -0.04 1.79 1.52 2jtkA16 LYS 216 HG2 -0.70 -0.04 -0.15 -0.04 1.46 0.53 2jtkA16 LYS 216 HG3 -0.13 0.05 -0.29 -0.04 1.46 1.05 2jtkA16 LYS 216 HD2 -0.27 -0.01 -0.11 -0.04 1.69 1.26 2jtkA16 LYS 216 HD3 -0.14 0.02 -0.05 -0.04 1.68 1.46 2jtkA16 LYS 216 HE2 -0.38 -0.07 -0.28 -0.04 2.99 2.22 2jtkA16 LYS 216 HE3 -0.22 -0.04 -0.09 -0.04 2.99 2.60 2jtkA16 GLN 217 H 0.12 0.04 -0.06 -0.55 8.47 8.02 2jtkA16 GLN 217 HA -0.01 0.16 0.67 -0.75 4.36 4.41 2jtkA16 GLN 217 HB2 0.08 -0.05 -0.23 -0.04 2.15 1.91 2jtkA16 GLN 217 HB3 0.06 -0.03 0.08 -0.04 2.02 2.08 2jtkA16 GLN 217 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.32 2jtkA16 GLN 217 HG3 -0.01 0.10 0.05 -0.04 2.39 2.49 2jtkA16 GLN 217 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 2jtkA16 GLN 217 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 2jtkA16 ARG 218 H -0.08 0.28 0.02 -0.55 8.46 8.12 2jtkA16 ARG 218 HA -0.11 0.13 0.81 -0.75 4.34 4.41 2jtkA16 ARG 218 HB2 -0.60 0.05 -0.11 -0.04 1.90 1.20 2jtkA16 ARG 218 HB3 -0.29 0.04 -0.14 -0.04 1.80 1.36 2jtkA16 ARG 218 HG2 -0.18 -0.07 -0.20 -0.04 1.67 1.17 2jtkA16 ARG 218 HG3 -0.25 0.02 0.06 -0.04 1.67 1.45 2jtkA16 ARG 218 HD2 -0.80 0.02 -0.08 -0.04 3.22 2.32 2jtkA16 ARG 218 HD3 -0.61 0.01 -0.11 -0.04 3.22 2.48 2jtkA16 LYS 219 H -0.07 0.21 0.06 -0.55 8.42 8.07 2jtkA16 LYS 219 HA -0.06 0.19 0.96 -0.75 4.32 4.65 2jtkA16 LYS 219 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.78 2jtkA16 LYS 219 HB3 -0.03 0.02 -0.06 -0.04 1.79 1.68 2jtkA16 LYS 219 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.37 2jtkA16 LYS 219 HG3 -0.01 0.02 0.12 -0.04 1.46 1.55 2jtkA16 LYS 219 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2jtkA16 LYS 219 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 2jtkA16 LYS 219 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2jtkA16 LYS 219 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jtkA16 LYS 220 H -0.02 0.27 0.06 -0.55 8.42 8.18 2jtkA16 LYS 220 HA 0.04 0.11 0.81 -0.75 4.32 4.52 2jtkA16 LYS 220 HB2 0.21 -0.05 -0.24 -0.04 1.87 1.75 2jtkA16 LYS 220 HB3 0.16 0.03 -0.02 -0.04 1.79 1.92 2jtkA16 LYS 220 HG2 0.16 0.07 -0.04 -0.04 1.46 1.61 2jtkA16 LYS 220 HG3 0.29 -0.02 -0.11 -0.04 1.46 1.58 2jtkA16 LYS 220 HD2 0.02 0.05 -0.37 -0.04 1.69 1.35 2jtkA16 LYS 220 HD3 0.01 -0.09 -0.09 -0.04 1.68 1.46 2jtkA16 LYS 220 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2jtkA16 LYS 220 HE3 0.01 -0.01 -0.15 -0.04 2.99 2.79 2jtkA16 GLY 221 H -0.01 0.14 0.04 -0.55 8.43 8.06 2jtkA16 GLY 221 HA2 -0.03 0.23 0.94 -0.51 4.01 4.63 2jtkA16 GLY 221 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.75 2jtkA16 SER 222 H -0.05 0.06 0.13 -0.55 8.46 8.05 2jtkA16 SER 222 HA -0.19 0.18 0.71 -0.75 4.49 4.43 2jtkA16 SER 222 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.93 2jtkA16 SER 222 HB3 -0.03 0.03 -0.01 -0.04 3.93 3.89 2jtkA16 HIS 223 H -0.12 0.12 0.16 -0.55 8.41 8.02 2jtkA16 HIS 223 HA -0.02 0.08 0.55 -0.75 4.63 4.49 2jtkA16 HIS 223 HB2 -0.01 -0.00 0.12 -0.04 3.26 3.33 2jtkA16 HIS 223 HB3 -0.02 0.04 0.04 -0.04 3.20 3.22 2jtkA16 HIS 223 HD2 -0.00 -0.01 0.07 -0.04 6.97 6.98 2jtkA16 HIS 223 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 2jtkA16 GLY 224 H 0.05 0.20 0.17 -0.55 8.43 8.30 2jtkA16 GLY 224 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2jtkA16 GLY 224 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 2jtkA16 LEU 225 H 0.01 0.11 0.02 -0.55 8.37 7.97 2jtkA16 LEU 225 HA 0.00 0.13 0.55 -0.75 4.35 4.28 2jtkA16 LEU 225 HB2 0.02 0.06 -0.01 -0.04 1.64 1.68 2jtkA16 LEU 225 HB3 0.02 -0.00 0.16 -0.04 1.64 1.77 2jtkA16 LEU 225 HG -0.00 0.22 0.05 -0.04 1.64 1.86 2jtkA16 LEU 225 HD13 0.01 -0.05 0.07 -0.04 0.93 0.92 2jtkA16 LEU 225 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 2jtkA16 GLU 226 H 0.01 0.10 0.14 -0.55 8.60 8.30 2jtkA16 GLU 226 HA -0.05 0.07 0.51 -0.75 4.29 4.07 2jtkA16 GLU 226 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 2jtkA16 GLU 226 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 2jtkA16 GLU 226 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 2jtkA16 GLU 226 HG3 -0.01 0.04 0.00 -0.04 2.34 2.34 2jtkA16 ILE 227 H -0.14 0.10 0.14 -0.55 8.25 7.79 2jtkA16 ILE 227 HA -0.20 0.10 0.47 -0.75 4.18 3.81 2jtkA16 ILE 227 HB -0.32 -0.03 -0.08 -0.04 1.89 1.42 2jtkA16 ILE 227 HG12 -0.30 -0.02 0.04 -0.04 1.49 1.18 2jtkA16 ILE 227 HG13 -0.38 0.05 -0.08 -0.04 1.21 0.75 2jtkA16 ILE 227 HG23 -0.42 0.01 -0.21 -0.04 0.93 0.27 2jtkA16 ILE 227 HD13 -0.17 0.01 -0.17 -0.04 0.88 0.51 2jtkA16 PHE 228 H -0.84 0.17 0.06 -0.55 8.34 7.18 2jtkA16 PHE 228 HA -0.03 0.16 0.86 -0.75 4.62 4.85 2jtkA16 PHE 228 HB2 -0.01 0.01 -0.05 -0.04 3.15 3.07 2jtkA16 PHE 228 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.98 2jtkA16 PHE 228 HD2 -0.01 0.06 0.01 -0.04 7.28 7.30 2jtkA16 PHE 228 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.31 2jtkA16 PHE 228 HZ -0.00 0.03 -0.06 -0.04 7.32 7.25 2jtkA16 GLN 229 H 0.02 0.21 -0.00 -0.55 8.47 8.16 2jtkA16 GLN 229 HA -0.01 0.05 1.00 -0.75 4.36 4.65 2jtkA16 GLN 229 HB2 -0.06 -0.06 0.24 -0.04 2.15 2.23 2jtkA16 GLN 229 HB3 -0.14 0.13 0.16 -0.04 2.02 2.12 2jtkA16 GLN 229 HG2 -0.16 0.08 -0.28 -0.04 2.40 1.99 2jtkA16 GLN 229 HG3 -0.08 -0.02 -0.09 -0.04 2.39 2.16 2jtkA16 GLN 229 HE21 0.22 -0.05 0.01 -0.04 6.97 7.11 2jtkA16 GLN 229 HE22 0.03 0.04 -0.03 -0.04 7.69 7.68 2jtkA16 ARG 230 H 0.14 0.35 0.01 -0.55 8.46 8.40 2jtkA16 ARG 230 HA 0.07 0.11 0.50 -0.75 4.34 4.27 2jtkA16 ARG 230 HB2 0.10 -0.09 -0.30 -0.04 1.90 1.56 2jtkA16 ARG 230 HB3 0.08 0.10 -0.12 -0.04 1.80 1.81 2jtkA16 ARG 230 HG2 0.07 -0.01 -0.09 -0.04 1.67 1.60 2jtkA16 ARG 230 HG3 0.06 0.16 0.22 -0.04 1.67 2.07 2jtkA16 ARG 230 HD2 0.07 -0.21 -0.47 -0.04 3.22 2.58 2jtkA16 ARG 230 HD3 0.05 -0.03 -0.15 -0.04 3.22 3.05 2jtkA16 CYS 231 H 0.07 0.21 0.10 -0.55 8.50 8.32 2jtkA16 CYS 231 HA 0.07 0.22 0.80 -0.75 4.58 4.92 2jtkA16 CYS 231 HB2 0.04 0.02 -0.07 -0.04 2.97 2.92 2jtkA16 CYS 231 HB3 0.03 -0.00 0.02 -0.04 2.97 2.98 2jtkA16 ASP 232 H 0.04 0.13 0.10 -0.55 8.40 8.13 2jtkA16 ASP 232 HA 0.03 0.02 0.46 -0.75 4.63 4.39 2jtkA16 ASP 232 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 2jtkA16 ASP 232 HB3 0.01 0.16 -0.03 -0.04 2.70 2.81 2jtkA16 CYS 233 H 0.01 0.05 0.07 -0.55 8.50 8.08 2jtkA16 CYS 233 HA 0.00 0.04 0.36 -0.75 4.58 4.23 2jtkA16 CYS 233 HB2 -0.03 0.07 -0.16 -0.04 2.97 2.81 2jtkA16 CYS 233 HB3 -0.05 -0.09 -0.17 -0.04 2.97 2.62 2jtkA16 ALA 234 H -0.03 0.29 0.09 -0.55 8.40 8.21 2jtkA16 ALA 234 HA 0.01 0.06 0.42 -0.75 4.34 4.07 2jtkA16 ALA 234 HB3 0.07 0.06 0.08 -0.04 1.41 1.57 2jtkA16 LYS 235 H 0.01 0.11 0.14 -0.55 8.42 8.13 2jtkA16 LYS 235 HA -0.01 0.03 0.44 -0.75 4.32 4.03 2jtkA16 LYS 235 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2jtkA16 LYS 235 HB3 0.01 -0.01 0.15 -0.04 1.79 1.91 2jtkA16 LYS 235 HG2 0.01 0.00 -0.13 -0.04 1.46 1.29 2jtkA16 LYS 235 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2jtkA16 LYS 235 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 2jtkA16 LYS 235 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2jtkA16 LYS 235 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2jtkA16 LYS 235 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jtkA16 GLY 236 H -0.02 0.15 0.24 -0.55 8.43 8.26 2jtkA16 GLY 236 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2jtkA16 GLY 236 HA3 -0.02 0.17 0.77 -0.51 4.01 4.42 2jtkA16 LEU 237 H -0.04 0.20 0.10 -0.55 8.37 8.07 2jtkA16 LEU 237 HA -0.08 0.11 1.09 -0.75 4.35 4.71 2jtkA16 LEU 237 HB2 -0.08 0.32 -0.08 -0.04 1.64 1.75 2jtkA16 LEU 237 HB3 -0.09 -0.09 -0.15 -0.04 1.64 1.27 2jtkA16 LEU 237 HG -0.21 0.01 -0.27 -0.04 1.64 1.12 2jtkA16 LEU 237 HD13 -0.35 -0.03 -0.17 -0.04 0.93 0.34 2jtkA16 LEU 237 HD23 -0.22 -0.06 -0.38 -0.04 0.89 0.19 2jtkA16 SER 238 H -0.06 0.73 0.34 -0.55 8.46 8.93 2jtkA16 SER 238 HA -0.03 0.17 0.96 -0.75 4.49 4.83 2jtkA16 SER 238 HB2 -0.03 0.00 -0.05 -0.04 3.95 3.83 2jtkA16 SER 238 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.85 2jtkA16 CYS 239 H -0.03 0.18 0.11 -0.55 8.50 8.21 2jtkA16 CYS 239 HA -0.00 0.15 0.66 -0.75 4.58 4.64 2jtkA16 CYS 239 HB2 -0.01 -0.01 0.01 -0.04 2.97 2.92 2jtkA16 CYS 239 HB3 -0.04 0.01 0.12 -0.04 2.97 3.02 2jtkA16 LYS 240 H 0.01 0.63 0.34 -0.55 8.42 8.85 2jtkA16 LYS 240 HA -0.03 0.15 0.92 -0.75 4.32 4.61 2jtkA16 LYS 240 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 2jtkA16 LYS 240 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 2jtkA16 LYS 240 HG2 -0.02 0.02 -0.35 -0.04 1.46 1.07 2jtkA16 LYS 240 HG3 -0.02 0.00 -0.10 -0.04 1.46 1.30 2jtkA16 LYS 240 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2jtkA16 LYS 240 HD3 -0.03 0.04 -0.35 -0.04 1.68 1.30 2jtkA16 LYS 240 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.81 2jtkA16 LYS 240 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2jtkA16 VAL 241 H 0.01 0.13 0.14 -0.55 8.24 7.97 2jtkA16 VAL 241 HA 0.28 0.05 0.55 -0.75 4.13 4.26 2jtkA16 VAL 241 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 2jtkA16 VAL 241 HG13 0.16 0.01 -0.14 -0.04 0.97 0.96 2jtkA16 VAL 241 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.84 2jtkA16 TRP 242 H 0.39 0.70 0.49 -0.55 7.97 9.00 2jtkA16 TRP 242 HA 0.07 0.13 0.87 -0.75 4.62 4.94 2jtkA16 TRP 242 HB2 0.06 0.02 -0.25 -0.04 3.23 3.02 2jtkA16 TRP 242 HB3 0.08 -0.05 -0.29 -0.04 3.23 2.93 2jtkA16 TRP 242 HD1 0.05 -0.04 -0.10 -0.04 7.22 7.09 2jtkA16 TRP 242 HE1 0.03 0.03 -0.11 -0.04 10.20 10.10 2jtkA16 TRP 242 HE3 0.04 0.07 -0.27 -0.04 7.59 7.38 2jtkA16 TRP 242 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.35 2jtkA16 TRP 242 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.05 2jtkA16 TRP 242 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 2jtkA16 LYS 243 H 0.35 0.18 0.05 -0.55 8.42 8.45 2jtkA16 LYS 243 HA 0.19 0.04 0.64 -0.75 4.32 4.44 2jtkA16 LYS 243 HB2 0.09 0.01 0.07 -0.04 1.87 2.01 2jtkA16 LYS 243 HB3 0.16 0.01 0.19 -0.04 1.79 2.11 2jtkA16 LYS 243 HG2 0.12 -0.01 -0.10 -0.04 1.46 1.43 2jtkA16 LYS 243 HG3 0.26 -0.01 -0.13 -0.04 1.46 1.54 2jtkA16 LYS 243 HD2 0.07 0.01 -0.02 -0.04 1.69 1.70 2jtkA16 LYS 243 HD3 0.07 0.01 0.01 -0.04 1.68 1.72 2jtkA16 LYS 243 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 2jtkA16 LYS 243 HE3 0.08 0.00 -0.01 -0.04 2.99 3.01 2jtkA16 ASP 244 H -0.01 0.24 0.32 -0.55 8.40 8.41 2jtkA16 ASP 244 HA -0.27 0.17 0.74 -0.75 4.63 4.51 2jtkA16 ASP 244 HB2 -1.08 0.10 -0.12 -0.04 2.71 1.57 2jtkA16 ASP 244 HB3 -1.35 0.03 -0.13 -0.04 2.70 1.21 2jtkA16 ALA 245 H -0.27 0.21 0.10 -0.55 8.40 7.89 2jtkA16 ALA 245 HA -0.50 0.02 0.45 -0.75 4.34 3.56 2jtkA16 ALA 245 HB3 -0.17 0.03 0.18 -0.04 1.41 1.41 2jtkA16 THR 246 H -0.84 0.21 0.53 -0.55 8.28 7.62 2jtkA16 THR 246 HA -0.23 0.13 0.55 -0.75 4.39 4.09 2jtkA16 THR 246 HB -0.34 -0.02 -0.13 -0.04 4.32 3.78 2jtkA16 THR 246 HG23 -0.13 0.01 -0.10 -0.04 1.22 0.96 2jtkA16 TYR 247 H -0.67 0.28 0.32 -0.55 8.29 7.67 2jtkA16 TYR 247 HA -0.10 0.16 0.41 -0.75 4.56 4.28 2jtkA16 TYR 247 HB2 -0.09 0.21 0.23 -0.04 3.06 3.37 2jtkA16 TYR 247 HB3 -0.15 -0.17 0.27 -0.04 2.98 2.89 2jtkA16 TYR 247 HD2 -0.12 0.06 -0.07 -0.04 7.15 6.98 2jtkA16 TYR 247 HE2 -0.09 -0.09 0.04 -0.04 6.85 6.68 2jtkA16 SER 248 H -0.31 -0.10 -0.52 -0.55 8.46 6.99 2jtkA16 SER 248 HA 0.14 0.07 0.25 -0.75 4.49 4.18 2jtkA16 SER 248 HB2 -0.12 -0.01 -0.07 -0.04 3.95 3.71 2jtkA16 SER 248 HB3 -0.03 0.06 -0.04 -0.04 3.93 3.88 2jtkA16 SER 249 H -0.03 0.30 -0.57 -0.55 8.46 7.61 2jtkA16 SER 249 HA -0.01 0.00 0.36 -0.75 4.49 4.09 2jtkA16 SER 249 HB2 -0.03 0.18 0.15 -0.04 3.95 4.21 2jtkA16 SER 249 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.83 2jtkA16 LYS 250 H 0.02 0.33 -0.13 -0.55 8.42 8.09 2jtkA16 LYS 250 HA 0.01 0.07 0.40 -0.75 4.32 4.05 2jtkA16 LYS 250 HB2 0.01 -0.10 -0.31 -0.04 1.87 1.43 2jtkA16 LYS 250 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 2jtkA16 LYS 250 HG2 0.01 0.15 0.34 -0.04 1.46 1.91 2jtkA16 LYS 250 HG3 0.00 -0.08 0.12 -0.04 1.46 1.46 2jtkA16 LYS 250 HD2 0.01 -0.06 0.05 -0.04 1.69 1.64 2jtkA16 LYS 250 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2jtkA16 LYS 250 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 2jtkA16 LYS 250 HE3 0.00 0.05 0.07 -0.04 2.99 3.07 2jtkA16 ALA 251 H 0.01 0.04 0.13 -0.55 8.40 8.04 2jtkA16 ALA 251 HA -0.01 0.10 0.61 -0.75 4.34 4.28 2jtkA16 ALA 251 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 2jtkA16 ARG 252 H -0.05 0.11 0.21 -0.55 8.46 8.17 2jtkA16 ARG 252 HA -0.05 0.12 0.74 -0.75 4.34 4.39 2jtkA16 ARG 252 HB2 -0.03 0.04 0.09 -0.04 1.90 1.96 2jtkA16 ARG 252 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 2jtkA16 ARG 252 HG2 0.07 -0.01 -0.01 -0.04 1.67 1.68 2jtkA16 ARG 252 HG3 -0.02 0.12 0.00 -0.04 1.67 1.73 2jtkA16 ARG 252 HD2 -0.44 -0.09 0.15 -0.04 3.22 2.80 2jtkA16 ARG 252 HD3 -0.34 0.08 0.05 -0.04 3.22 2.97 2jtkA16 LEU 253 H -0.00 0.11 0.25 -0.55 8.37 8.18 2jtkA16 LEU 253 HA -0.20 0.18 0.91 -0.75 4.35 4.49 2jtkA16 LEU 253 HB2 -0.09 -0.10 0.12 -0.04 1.64 1.53 2jtkA16 LEU 253 HB3 -0.04 0.15 0.35 -0.04 1.64 2.06 2jtkA16 LEU 253 HG -0.31 0.04 -0.14 -0.04 1.64 1.20 2jtkA16 LEU 253 HD13 -0.02 0.03 0.11 -0.04 0.93 1.01 2jtkA16 LEU 253 HD23 -0.68 -0.02 -0.07 -0.04 0.89 0.08 2jtkA16 HIS 254 H -0.04 0.30 0.31 -0.55 8.41 8.43 2jtkA16 HIS 254 HA 0.22 -0.06 1.08 -0.75 4.63 5.12 2jtkA16 HIS 254 HB2 0.09 0.05 -0.15 -0.04 3.26 3.21 2jtkA16 HIS 254 HB3 0.09 0.19 -0.10 -0.04 3.20 3.34 2jtkA16 HIS 254 HD2 0.06 0.02 -0.22 -0.04 6.97 6.79 2jtkA16 HIS 254 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.62 2jtkA16 VAL 255 H 0.25 0.86 0.30 -0.55 8.24 9.10 2jtkA16 VAL 255 HA 0.18 0.32 0.94 -0.75 4.13 4.82 2jtkA16 VAL 255 HB 0.06 -0.04 -0.22 -0.04 2.12 1.88 2jtkA16 VAL 255 HG13 -0.10 0.01 -0.24 -0.04 0.97 0.59 2jtkA16 VAL 255 HG23 -0.27 0.08 -0.09 -0.04 0.95 0.63 2jtkA16 CYS 256 H -0.00 0.45 0.18 -0.55 8.50 8.58 2jtkA16 CYS 256 HA -0.01 0.22 0.79 -0.75 4.58 4.83 2jtkA16 CYS 256 HB2 -0.03 0.03 -0.16 -0.04 2.97 2.77 2jtkA16 CYS 256 HB3 -0.06 -0.08 -0.26 -0.04 2.97 2.53 2jtkA16 GLN 257 H -0.06 0.36 0.21 -0.55 8.47 8.43 2jtkA16 GLN 257 HA -0.08 0.08 0.90 -0.75 4.36 4.50 2jtkA16 GLN 257 HB2 -0.05 -0.02 0.02 -0.04 2.15 2.06 2jtkA16 GLN 257 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 2jtkA16 GLN 257 HG2 -0.07 0.08 -0.71 -0.04 2.40 1.66 2jtkA16 GLN 257 HG3 -0.04 0.14 -0.14 -0.04 2.39 2.31 2jtkA16 GLN 257 HE21 -0.07 0.01 -0.18 -0.04 6.97 6.68 2jtkA16 GLN 257 HE22 -0.05 0.01 -0.08 -0.04 7.69 7.53 2jtkA16 LYS 258 H -0.09 0.16 0.14 -0.55 8.42 8.08 2jtkA16 LYS 258 HA -0.13 0.06 0.55 -0.75 4.32 4.04 2jtkA16 LYS 258 HB2 -0.14 -0.06 0.13 -0.04 1.87 1.76 2jtkA16 LYS 258 HB3 -0.05 0.02 0.21 -0.04 1.79 1.93 2jtkA16 LYS 258 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2jtkA16 LYS 258 HG3 -0.03 0.01 -0.24 -0.04 1.46 1.16 2jtkA16 LYS 258 HD2 -0.11 -0.02 0.00 -0.04 1.69 1.52 2jtkA16 LYS 258 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 2jtkA16 LYS 258 HE2 -0.03 -0.20 -0.19 -0.04 2.99 2.54 2jtkA16 LYS 258 HE3 -0.03 0.19 0.10 -0.04 2.99 3.20 2jtkA16 ILE 259 H -0.06 0.55 0.48 -0.55 8.25 8.67 2jtkA16 ILE 259 HA -0.03 0.06 0.23 -0.75 4.18 3.68 2jtkA16 ILE 259 HB -0.03 0.08 0.09 -0.04 1.89 1.99 2jtkA16 ILE 259 HG12 -0.03 -0.04 -0.13 -0.04 1.49 1.25 2jtkA16 ILE 259 HG13 -0.05 0.01 -0.10 -0.04 1.21 1.04 2jtkA16 ILE 259 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.86 2jtkA16 ILE 259 HD13 -0.03 -0.03 -0.34 -0.04 0.88 0.44