============================================================================= 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 8.601 8.591 -4.085 -99.200 -91.000 HIS 7 0.900 18.522 17.000 3.766 -99.200 -91.000 PHE 22 1.000 22.781 11.390 2.656 -99.200 -91.000 HIS 27 0.900 22.212 5.055 14.250 -99.200 -91.000 PHE 28 1.000 22.318 -0.673 20.260 -99.200 -91.000 TRP 29 1.040 19.225 5.967 20.565 -99.200 -91.000 TRP6 29 1.020 18.915 5.434 22.843 -99.200 -91.000 HIS 38 0.900 35.127 7.516 -1.379 -99.200 -91.000 HIS 52 0.900 10.100 -14.131 14.512 -99.200 -91.000 PHE 57 1.000 20.650 -5.013 9.160 -99.200 -91.000 TRP 71 1.040 39.568 -5.082 7.811 -99.200 -91.000 TRP6 71 1.020 38.620 -3.215 8.899 -99.200 -91.000 TYR 76 0.840 36.355 -11.926 12.179 -99.200 -91.000 HIS 83 0.900 32.318 -8.696 4.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtkA12 MET 172 H -0.01 0.03 0.07 -0.55 8.47 8.02 2jtkA12 MET 172 HA -0.03 -0.07 0.18 -0.75 4.52 3.85 2jtkA12 MET 172 HB2 -0.02 0.04 -0.02 -0.04 2.15 2.11 2jtkA12 MET 172 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.97 2jtkA12 MET 172 HG2 -0.00 -0.04 0.03 -0.04 2.63 2.57 2jtkA12 MET 172 HG3 0.00 0.03 -0.05 -0.04 2.56 2.50 2jtkA12 MET 172 HE3 0.01 -0.01 0.00 -0.04 2.10 2.05 2jtkA12 PRO 173 HA -0.22 0.08 0.37 -0.51 4.44 4.17 2jtkA12 PRO 173 HB2 -0.13 -0.00 0.05 -0.04 2.28 2.16 2jtkA12 PRO 173 HB3 -0.13 0.03 0.09 -0.04 2.02 1.96 2jtkA12 PRO 173 HG2 -0.04 0.06 -0.14 -0.04 2.03 1.87 2jtkA12 PRO 173 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 2jtkA12 PRO 173 HD2 -0.03 0.10 0.10 -0.04 3.68 3.80 2jtkA12 PRO 173 HD3 -0.05 0.12 0.10 -0.04 3.65 3.78 2jtkA12 HIS 174 H -0.46 0.09 0.07 -0.55 8.41 7.57 2jtkA12 HIS 174 HA 0.01 0.04 0.39 -0.75 4.63 4.31 2jtkA12 HIS 174 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.34 2jtkA12 HIS 174 HB3 0.01 0.02 -0.02 -0.04 3.20 3.17 2jtkA12 HIS 174 HD2 0.00 0.00 0.04 -0.04 6.97 6.97 2jtkA12 HIS 174 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 2jtkA12 ILE 175 H 0.06 0.18 0.25 -0.55 8.25 8.20 2jtkA12 ILE 175 HA 0.01 0.00 0.50 -0.75 4.18 3.94 2jtkA12 ILE 175 HB 0.01 0.00 0.05 -0.04 1.89 1.92 2jtkA12 ILE 175 HG12 0.02 0.15 -0.10 -0.04 1.49 1.52 2jtkA12 ILE 175 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 2jtkA12 ILE 175 HG23 0.04 -0.03 0.14 -0.04 0.93 1.04 2jtkA12 ILE 175 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 2jtkA12 LYS 176 H -0.01 0.11 0.07 -0.55 8.42 8.04 2jtkA12 LYS 176 HA 0.01 0.06 0.28 -0.75 4.32 3.91 2jtkA12 LYS 176 HB2 -0.04 -0.22 -0.02 -0.04 1.87 1.55 2jtkA12 LYS 176 HB3 -0.02 0.07 -0.07 -0.04 1.79 1.73 2jtkA12 LYS 176 HG2 -0.10 0.04 -0.06 -0.04 1.46 1.30 2jtkA12 LYS 176 HG3 -0.08 0.09 -0.29 -0.04 1.46 1.15 2jtkA12 LYS 176 HD2 -0.42 0.10 -0.25 -0.04 1.69 1.09 2jtkA12 LYS 176 HD3 -0.05 -0.18 -0.27 -0.04 1.68 1.14 2jtkA12 LYS 176 HE2 -0.06 -0.07 -0.06 -0.04 2.99 2.75 2jtkA12 LYS 176 HE3 -0.14 0.03 -0.06 -0.04 2.99 2.77 2jtkA12 GLY 177 H -0.07 -0.18 0.10 -0.55 8.43 7.74 2jtkA12 GLY 177 HA2 0.02 0.35 0.74 -0.51 4.01 4.61 2jtkA12 GLY 177 HA3 -0.01 -0.09 0.33 -0.51 4.01 3.73 2jtkA12 HIS 178 H -0.59 -0.01 0.07 -0.55 8.41 7.34 2jtkA12 HIS 178 HA -0.45 -0.00 0.26 -0.75 4.63 3.68 2jtkA12 HIS 178 HB2 -0.13 0.02 -0.70 -0.04 3.26 2.41 2jtkA12 HIS 178 HB3 -0.09 0.14 0.05 -0.04 3.20 3.25 2jtkA12 HIS 178 HD2 -0.05 0.07 0.00 -0.04 6.97 6.94 2jtkA12 HIS 178 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.60 2jtkA12 GLU 179 H 0.01 -0.16 -0.60 -0.55 8.60 7.31 2jtkA12 GLU 179 HA 0.18 0.23 0.34 -0.75 4.29 4.28 2jtkA12 GLU 179 HB2 0.33 -0.13 -0.17 -0.04 2.09 2.08 2jtkA12 GLU 179 HB3 0.09 0.21 0.22 -0.04 1.99 2.47 2jtkA12 GLU 179 HG2 0.08 0.03 -0.02 -0.04 2.34 2.39 2jtkA12 GLU 179 HG3 0.14 -0.02 0.07 -0.04 2.34 2.50 2jtkA12 GLY 180 H 0.06 0.02 0.16 -0.55 8.43 8.12 2jtkA12 GLY 180 HA2 0.00 -0.04 0.27 -0.51 4.01 3.73 2jtkA12 GLY 180 HA3 0.02 0.24 0.91 -0.51 4.01 4.67 2jtkA12 ASP 181 H 0.03 -0.17 0.27 -0.55 8.40 7.98 2jtkA12 ASP 181 HA 0.01 0.23 0.96 -0.75 4.63 5.07 2jtkA12 ASP 181 HB2 0.02 -0.14 0.28 -0.04 2.71 2.82 2jtkA12 ASP 181 HB3 0.01 0.13 0.05 -0.04 2.70 2.85 2jtkA12 PRO 182 HA 0.03 0.33 0.65 -0.51 4.44 4.93 2jtkA12 PRO 182 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 2jtkA12 PRO 182 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2jtkA12 PRO 182 HG2 0.01 0.01 0.14 -0.04 2.03 2.15 2jtkA12 PRO 182 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2jtkA12 PRO 182 HD2 0.00 0.10 0.26 -0.04 3.68 4.00 2jtkA12 PRO 182 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 2jtkA12 CYS 183 H 0.04 0.38 0.16 -0.55 8.50 8.53 2jtkA12 CYS 183 HA 0.04 0.20 0.88 -0.75 4.58 4.94 2jtkA12 CYS 183 HB2 0.05 -0.15 -0.00 -0.04 2.97 2.83 2jtkA12 CYS 183 HB3 0.05 0.18 -0.13 -0.04 2.97 3.03 2jtkA12 LEU 184 H 0.04 0.05 0.11 -0.55 8.37 8.03 2jtkA12 LEU 184 HA 0.03 0.14 0.47 -0.75 4.35 4.24 2jtkA12 LEU 184 HB2 0.03 -0.02 0.18 -0.04 1.64 1.79 2jtkA12 LEU 184 HB3 0.03 0.14 -0.09 -0.04 1.64 1.67 2jtkA12 LEU 184 HG 0.03 -0.02 -0.15 -0.04 1.64 1.46 2jtkA12 LEU 184 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 2jtkA12 LEU 184 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66 2jtkA12 ARG 185 H 0.05 0.15 0.06 -0.55 8.46 8.17 2jtkA12 ARG 185 HA 0.04 0.26 0.80 -0.75 4.34 4.69 2jtkA12 ARG 185 HB2 0.05 -0.08 -0.04 -0.04 1.90 1.78 2jtkA12 ARG 185 HB3 0.04 -0.06 0.14 -0.04 1.80 1.89 2jtkA12 ARG 185 HG2 0.04 -0.11 -0.48 -0.04 1.67 1.08 2jtkA12 ARG 185 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 2jtkA12 ARG 185 HD2 0.03 0.12 0.15 -0.04 3.22 3.48 2jtkA12 ARG 185 HD3 0.03 0.05 -0.06 -0.04 3.22 3.20 2jtkA12 SER 186 H 0.04 0.17 0.13 -0.55 8.46 8.25 2jtkA12 SER 186 HA 0.05 0.12 0.34 -0.75 4.49 4.25 2jtkA12 SER 186 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 2jtkA12 SER 186 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 2jtkA12 SER 187 H 0.05 -0.13 -0.62 -0.55 8.46 7.22 2jtkA12 SER 187 HA 0.07 0.17 0.89 -0.75 4.49 4.87 2jtkA12 SER 187 HB2 0.04 -0.16 0.13 -0.04 3.95 3.92 2jtkA12 SER 187 HB3 0.06 0.10 0.05 -0.04 3.93 4.10 2jtkA12 ASP 188 H 0.05 0.09 0.09 -0.55 8.40 8.08 2jtkA12 ASP 188 HA 0.06 0.04 0.34 -0.75 4.63 4.31 2jtkA12 ASP 188 HB2 0.05 -0.08 -0.36 -0.04 2.71 2.28 2jtkA12 ASP 188 HB3 0.05 0.14 0.26 -0.04 2.70 3.10 2jtkA12 CYS 189 H 0.07 0.04 -0.36 -0.55 8.50 7.69 2jtkA12 CYS 189 HA 0.05 0.11 0.53 -0.75 4.58 4.52 2jtkA12 CYS 189 HB2 0.14 0.18 -0.48 -0.04 2.97 2.78 2jtkA12 CYS 189 HB3 0.22 -0.27 -0.17 -0.04 2.97 2.71 2jtkA12 ILE 190 H -0.00 -0.12 0.13 -0.55 8.25 7.71 2jtkA12 ILE 190 HA 0.01 0.12 0.34 -0.75 4.18 3.90 2jtkA12 ILE 190 HB 0.03 0.02 -0.04 -0.04 1.89 1.86 2jtkA12 ILE 190 HG12 -0.10 0.14 0.07 -0.04 1.49 1.56 2jtkA12 ILE 190 HG13 -0.40 -0.30 0.21 -0.04 1.21 0.68 2jtkA12 ILE 190 HG23 0.02 0.00 0.05 -0.04 0.93 0.96 2jtkA12 ILE 190 HD13 -0.71 0.08 0.03 -0.04 0.88 0.24 2jtkA12 ASP 191 H 0.05 0.13 0.16 -0.55 8.40 8.20 2jtkA12 ASP 191 HA 0.05 0.14 0.40 -0.75 4.63 4.46 2jtkA12 ASP 191 HB2 0.05 -0.06 0.15 -0.04 2.71 2.81 2jtkA12 ASP 191 HB3 0.05 0.05 -0.00 -0.04 2.70 2.75 2jtkA12 GLY 192 H 0.19 -0.08 -0.52 -0.55 8.43 7.48 2jtkA12 GLY 192 HA2 0.09 0.26 0.84 -0.51 4.01 4.69 2jtkA12 GLY 192 HA3 0.14 -0.03 0.29 -0.51 4.01 3.90 2jtkA12 PHE 193 H 0.25 0.77 -0.33 -0.55 8.34 8.48 2jtkA12 PHE 193 HA 0.03 0.13 0.85 -0.75 4.62 4.88 2jtkA12 PHE 193 HB2 0.04 -0.20 -0.01 -0.04 3.15 2.94 2jtkA12 PHE 193 HB3 0.04 0.11 -0.09 -0.04 3.06 3.08 2jtkA12 PHE 193 HD2 0.03 -0.07 -0.57 -0.04 7.28 6.63 2jtkA12 PHE 193 HE2 -0.01 0.07 -0.11 -0.04 7.38 7.30 2jtkA12 PHE 193 HZ -0.04 0.10 -0.06 -0.04 7.32 7.27 2jtkA12 CYS 194 H 0.10 0.79 0.27 -0.55 8.50 9.11 2jtkA12 CYS 194 HA 0.10 0.13 0.89 -0.75 4.58 4.94 2jtkA12 CYS 194 HB2 0.05 0.01 -0.03 -0.04 2.97 2.96 2jtkA12 CYS 194 HB3 0.03 0.03 -0.06 -0.04 2.97 2.93 2jtkA12 CYS 195 H 0.09 0.18 0.18 -0.55 8.50 8.41 2jtkA12 CYS 195 HA 0.11 -0.07 0.73 -0.75 4.58 4.59 2jtkA12 CYS 195 HB2 0.08 0.15 0.03 -0.04 2.97 3.19 2jtkA12 CYS 195 HB3 0.08 0.02 0.08 -0.04 2.97 3.12 2jtkA12 ALA 196 H 0.11 0.43 0.42 -0.55 8.40 8.81 2jtkA12 ALA 196 HA 0.12 0.26 0.96 -0.75 4.34 4.93 2jtkA12 ALA 196 HB3 0.14 -0.02 -0.08 -0.04 1.41 1.40 2jtkA12 ARG 197 H 0.00 0.27 0.30 -0.55 8.46 8.48 2jtkA12 ARG 197 HA -0.05 0.10 0.89 -0.75 4.34 4.53 2jtkA12 ARG 197 HB2 -0.59 0.26 0.19 -0.04 1.90 1.71 2jtkA12 ARG 197 HB3 -0.41 -0.11 -0.16 -0.04 1.80 1.08 2jtkA12 ARG 197 HG2 -0.20 0.05 -0.04 -0.04 1.67 1.43 2jtkA12 ARG 197 HG3 -0.73 -0.01 -0.02 -0.04 1.67 0.87 2jtkA12 ARG 197 HD2 -0.25 0.00 -0.06 -0.04 3.22 2.87 2jtkA12 ARG 197 HD3 -0.39 -0.10 -0.11 -0.04 3.22 2.58 2jtkA12 HIS 198 H 0.08 0.23 0.03 -0.55 8.41 8.20 2jtkA12 HIS 198 HA 0.02 0.14 0.87 -0.75 4.63 4.90 2jtkA12 HIS 198 HB2 0.07 0.17 0.14 -0.04 3.26 3.60 2jtkA12 HIS 198 HB3 0.13 -0.15 -0.05 -0.04 3.20 3.09 2jtkA12 HIS 198 HD2 0.06 -0.02 -0.38 -0.04 6.97 6.58 2jtkA12 HIS 198 HE1 0.10 0.00 -0.03 -0.04 7.75 7.78 2jtkA12 PHE 199 H 0.11 0.12 0.07 -0.55 8.34 8.08 2jtkA12 PHE 199 HA -0.20 0.07 0.28 -0.75 4.62 4.01 2jtkA12 PHE 199 HB2 -0.52 -0.04 0.18 -0.04 3.15 2.72 2jtkA12 PHE 199 HB3 -0.82 0.06 0.03 -0.04 3.06 2.29 2jtkA12 PHE 199 HD2 -0.32 -0.00 0.01 -0.04 7.28 6.93 2jtkA12 PHE 199 HE2 -0.16 0.01 -0.00 -0.04 7.38 7.19 2jtkA12 PHE 199 HZ -0.13 0.01 0.00 -0.04 7.32 7.16 2jtkA12 TRP 200 H -0.37 0.03 -0.03 -0.55 7.97 7.04 2jtkA12 TRP 200 HA 0.10 0.03 0.34 -0.75 4.62 4.34 2jtkA12 TRP 200 HB2 0.08 -0.05 0.05 -0.04 3.23 3.27 2jtkA12 TRP 200 HB3 0.06 0.03 0.01 -0.04 3.23 3.29 2jtkA12 TRP 200 HD1 0.12 0.01 0.01 -0.04 7.22 7.32 2jtkA12 TRP 200 HE1 0.04 0.01 0.01 -0.04 10.20 10.23 2jtkA12 TRP 200 HE3 0.06 0.04 0.02 -0.04 7.59 7.67 2jtkA12 TRP 200 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.40 2jtkA12 TRP 200 HZ3 0.04 0.01 -0.00 -0.04 7.13 7.13 2jtkA12 TRP 200 HH2 0.00 0.00 -0.00 -0.04 7.19 7.16 2jtkA12 THR 201 H 0.32 0.06 -0.23 -0.55 8.28 7.87 2jtkA12 THR 201 HA 0.09 0.19 0.51 -0.75 4.39 4.43 2jtkA12 THR 201 HB 0.13 0.11 -0.17 -0.04 4.32 4.34 2jtkA12 THR 201 HG23 0.11 -0.02 -0.25 -0.04 1.22 1.02 2jtkA12 LYS 202 H 0.05 0.16 0.16 -0.55 8.42 8.24 2jtkA12 LYS 202 HA 0.06 -0.09 0.75 -0.75 4.32 4.29 2jtkA12 LYS 202 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 2jtkA12 LYS 202 HB3 0.03 0.12 0.22 -0.04 1.79 2.12 2jtkA12 LYS 202 HG2 0.04 0.02 -0.10 -0.04 1.46 1.38 2jtkA12 LYS 202 HG3 0.00 0.01 0.13 -0.04 1.46 1.56 2jtkA12 LYS 202 HD2 0.00 -0.01 -0.16 -0.04 1.69 1.48 2jtkA12 LYS 202 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 2jtkA12 LYS 202 HE2 0.04 0.00 -0.33 -0.04 2.99 2.65 2jtkA12 LYS 202 HE3 0.04 -0.06 -0.15 -0.04 2.99 2.78 2jtkA12 ILE 203 H 0.08 0.20 0.26 -0.55 8.25 8.25 2jtkA12 ILE 203 HA 0.03 0.28 0.88 -0.75 4.18 4.62 2jtkA12 ILE 203 HB -0.03 -0.12 0.05 -0.04 1.89 1.75 2jtkA12 ILE 203 HG12 -0.16 0.05 -0.04 -0.04 1.49 1.30 2jtkA12 ILE 203 HG13 -0.05 -0.01 -0.23 -0.04 1.21 0.89 2jtkA12 ILE 203 HG23 -0.01 0.03 -0.31 -0.04 0.93 0.60 2jtkA12 ILE 203 HD13 -0.64 -0.01 -0.12 -0.04 0.88 0.07 2jtkA12 CYS 204 H 0.05 0.11 0.31 -0.55 8.50 8.42 2jtkA12 CYS 204 HA 0.11 0.13 0.91 -0.75 4.58 4.98 2jtkA12 CYS 204 HB2 0.07 0.02 0.26 -0.04 2.97 3.28 2jtkA12 CYS 204 HB3 0.16 -0.23 -0.04 -0.04 2.97 2.83 2jtkA12 LYS 205 H 0.16 0.72 0.38 -0.55 8.42 9.13 2jtkA12 LYS 205 HA 0.17 0.11 0.93 -0.75 4.32 4.77 2jtkA12 LYS 205 HB2 0.09 0.08 -0.03 -0.04 1.87 1.97 2jtkA12 LYS 205 HB3 0.08 0.04 0.04 -0.04 1.79 1.91 2jtkA12 LYS 205 HG2 0.11 0.03 -0.56 -0.04 1.46 1.00 2jtkA12 LYS 205 HG3 0.16 -0.02 -0.23 -0.04 1.46 1.33 2jtkA12 LYS 205 HD2 0.15 0.04 -0.09 -0.04 1.69 1.74 2jtkA12 LYS 205 HD3 0.26 -0.02 -0.14 -0.04 1.68 1.74 2jtkA12 LYS 205 HE2 0.38 -0.03 -0.23 -0.04 2.99 3.07 2jtkA12 LYS 205 HE3 0.15 -0.00 -0.24 -0.04 2.99 2.86 2jtkA12 PRO 206 HA -1.57 -0.01 0.51 -0.51 4.44 2.86 2jtkA12 PRO 206 HB2 -0.39 0.16 0.10 -0.04 2.28 2.11 2jtkA12 PRO 206 HB3 -0.82 -0.04 0.12 -0.04 2.02 1.24 2jtkA12 PRO 206 HG2 -0.10 0.10 -0.01 -0.04 2.03 1.98 2jtkA12 PRO 206 HG3 -0.05 0.04 0.06 -0.04 2.03 2.03 2jtkA12 PRO 206 HD2 0.03 0.12 0.19 -0.04 3.68 3.98 2jtkA12 PRO 206 HD3 0.13 0.09 0.18 -0.04 3.65 4.01 2jtkA12 VAL 207 H -0.43 0.13 0.21 -0.55 8.24 7.59 2jtkA12 VAL 207 HA -0.07 0.16 0.46 -0.75 4.13 3.92 2jtkA12 VAL 207 HB -0.03 0.03 -0.07 -0.04 2.12 2.01 2jtkA12 VAL 207 HG13 -0.05 0.03 -0.18 -0.04 0.97 0.72 2jtkA12 VAL 207 HG23 -0.09 0.01 0.04 -0.04 0.95 0.87 2jtkA12 LEU 208 H -0.01 0.44 0.15 -0.55 8.37 8.40 2jtkA12 LEU 208 HA 0.02 0.19 0.74 -0.75 4.35 4.54 2jtkA12 LEU 208 HB2 0.02 -0.09 -0.17 -0.04 1.64 1.36 2jtkA12 LEU 208 HB3 0.04 -0.09 0.07 -0.04 1.64 1.62 2jtkA12 LEU 208 HG 0.02 0.19 -0.31 -0.04 1.64 1.50 2jtkA12 LEU 208 HD13 0.05 -0.07 0.04 -0.04 0.93 0.90 2jtkA12 LEU 208 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.57 2jtkA12 HIS 209 H 0.08 0.23 0.14 -0.55 8.41 8.31 2jtkA12 HIS 209 HA -0.02 0.08 0.74 -0.75 4.63 4.68 2jtkA12 HIS 209 HB2 -0.02 0.05 -0.22 -0.04 3.26 3.03 2jtkA12 HIS 209 HB3 -0.02 0.12 -0.06 -0.04 3.20 3.20 2jtkA12 HIS 209 HD2 -0.02 0.11 0.04 -0.04 6.97 7.05 2jtkA12 HIS 209 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 2jtkA12 GLN 210 H -0.57 0.13 0.04 -0.55 8.47 7.53 2jtkA12 GLN 210 HA -0.10 -0.01 -0.08 -0.75 4.36 3.42 2jtkA12 GLN 210 HB2 -0.15 -0.15 0.11 -0.04 2.15 1.92 2jtkA12 GLN 210 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2jtkA12 GLN 210 HG2 -0.07 0.24 0.08 -0.04 2.40 2.60 2jtkA12 GLN 210 HG3 -0.06 -0.12 0.13 -0.04 2.39 2.31 2jtkA12 GLN 210 HE21 -0.08 0.04 -0.09 -0.04 6.97 6.80 2jtkA12 GLN 210 HE22 -0.04 -0.00 -0.07 -0.04 7.69 7.53 2jtkA12 GLY 211 H -0.08 0.66 0.36 -0.55 8.43 8.82 2jtkA12 GLY 211 HA2 -0.17 0.00 0.43 -0.51 4.01 3.76 2jtkA12 GLY 211 HA3 -0.07 0.16 0.83 -0.51 4.01 4.42 2jtkA12 GLU 212 H -0.01 0.51 -0.07 -0.55 8.60 8.48 2jtkA12 GLU 212 HA 0.05 0.12 0.63 -0.75 4.29 4.34 2jtkA12 GLU 212 HB2 0.04 0.06 0.15 -0.04 2.09 2.29 2jtkA12 GLU 212 HB3 0.05 0.06 0.11 -0.04 1.99 2.18 2jtkA12 GLU 212 HG2 0.04 -0.09 0.09 -0.04 2.34 2.34 2jtkA12 GLU 212 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 2jtkA12 VAL 213 H 0.11 0.09 0.19 -0.55 8.24 8.07 2jtkA12 VAL 213 HA 0.25 0.31 0.65 -0.75 4.13 4.58 2jtkA12 VAL 213 HB 0.10 -0.04 0.13 -0.04 2.12 2.27 2jtkA12 VAL 213 HG13 0.08 0.00 -0.02 -0.04 0.97 1.00 2jtkA12 VAL 213 HG23 0.19 -0.00 0.08 -0.04 0.95 1.19 2jtkA12 CYS 214 H 0.19 0.62 -0.07 -0.55 8.50 8.69 2jtkA12 CYS 214 HA 0.09 0.25 0.76 -0.75 4.58 4.92 2jtkA12 CYS 214 HB2 0.09 0.02 -0.62 -0.04 2.97 2.42 2jtkA12 CYS 214 HB3 0.19 -0.05 -0.33 -0.04 2.97 2.74 2jtkA12 THR 215 H 0.10 0.22 -0.04 -0.55 8.28 8.00 2jtkA12 THR 215 HA 0.21 0.15 0.82 -0.75 4.39 4.81 2jtkA12 THR 215 HB 0.01 -0.02 -0.17 -0.04 4.32 4.11 2jtkA12 THR 215 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.11 2jtkA12 LYS 216 H 0.35 0.21 0.01 -0.55 8.42 8.44 2jtkA12 LYS 216 HA 0.02 0.23 0.84 -0.75 4.32 4.66 2jtkA12 LYS 216 HB2 -0.06 0.04 0.12 -0.04 1.87 1.93 2jtkA12 LYS 216 HB3 -0.08 -0.03 -0.13 -0.04 1.79 1.51 2jtkA12 LYS 216 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.22 2jtkA12 LYS 216 HG3 -0.11 0.02 -0.11 -0.04 1.46 1.22 2jtkA12 LYS 216 HD2 -1.01 -0.04 -0.23 -0.04 1.69 0.36 2jtkA12 LYS 216 HD3 -0.67 -0.01 -0.12 -0.04 1.68 0.84 2jtkA12 LYS 216 HE2 -0.16 0.03 -0.09 -0.04 2.99 2.73 2jtkA12 LYS 216 HE3 -0.25 -0.04 -0.12 -0.04 2.99 2.54 2jtkA12 GLN 217 H 0.08 0.08 -0.16 -0.55 8.47 7.93 2jtkA12 GLN 217 HA -0.01 0.15 0.65 -0.75 4.36 4.40 2jtkA12 GLN 217 HB2 0.03 0.10 -0.14 -0.04 2.15 2.10 2jtkA12 GLN 217 HB3 0.08 -0.06 0.07 -0.04 2.02 2.07 2jtkA12 GLN 217 HG2 -0.01 -0.04 -0.22 -0.04 2.40 2.08 2jtkA12 GLN 217 HG3 -0.01 0.04 -0.09 -0.04 2.39 2.29 2jtkA12 GLN 217 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.95 2jtkA12 GLN 217 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2jtkA12 ARG 218 H -0.06 0.24 -0.00 -0.55 8.46 8.09 2jtkA12 ARG 218 HA -0.19 0.17 0.93 -0.75 4.34 4.50 2jtkA12 ARG 218 HB2 -0.14 0.01 0.08 -0.04 1.90 1.81 2jtkA12 ARG 218 HB3 -0.37 0.06 -0.05 -0.04 1.80 1.40 2jtkA12 ARG 218 HG2 -0.17 0.04 -0.33 -0.04 1.67 1.17 2jtkA12 ARG 218 HG3 -0.08 -0.06 -0.28 -0.04 1.67 1.21 2jtkA12 ARG 218 HD2 -0.21 0.03 -0.07 -0.04 3.22 2.93 2jtkA12 ARG 218 HD3 -0.12 0.03 -0.12 -0.04 3.22 2.97 2jtkA12 LYS 219 H -0.13 0.23 0.04 -0.55 8.42 8.01 2jtkA12 LYS 219 HA -0.06 0.18 0.93 -0.75 4.32 4.62 2jtkA12 LYS 219 HB2 -0.03 -0.00 -0.03 -0.04 1.87 1.76 2jtkA12 LYS 219 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.67 2jtkA12 LYS 219 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 2jtkA12 LYS 219 HG3 -0.04 0.01 0.16 -0.04 1.46 1.55 2jtkA12 LYS 219 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.61 2jtkA12 LYS 219 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 2jtkA12 LYS 219 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2jtkA12 LYS 219 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2jtkA12 LYS 220 H -0.05 0.28 0.04 -0.55 8.42 8.13 2jtkA12 LYS 220 HA 0.00 0.12 0.81 -0.75 4.32 4.49 2jtkA12 LYS 220 HB2 0.04 0.05 -0.17 -0.04 1.87 1.75 2jtkA12 LYS 220 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 2jtkA12 LYS 220 HG2 0.03 0.01 -0.21 -0.04 1.46 1.26 2jtkA12 LYS 220 HG3 0.16 0.01 -0.08 -0.04 1.46 1.50 2jtkA12 LYS 220 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.53 2jtkA12 LYS 220 HD3 0.03 0.01 -0.14 -0.04 1.68 1.55 2jtkA12 LYS 220 HE2 0.10 0.02 -0.08 -0.04 2.99 2.99 2jtkA12 LYS 220 HE3 0.16 -0.00 -0.08 -0.04 2.99 3.03 2jtkA12 GLY 221 H -0.03 0.16 0.03 -0.55 8.43 8.05 2jtkA12 GLY 221 HA2 -0.06 0.11 0.45 -0.51 4.01 4.00 2jtkA12 GLY 221 HA3 -0.05 0.04 0.29 -0.51 4.01 3.78 2jtkA12 SER 222 H -0.04 0.04 0.06 -0.55 8.46 7.97 2jtkA12 SER 222 HA -0.08 0.08 0.47 -0.75 4.49 4.21 2jtkA12 SER 222 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2jtkA12 SER 222 HB3 -0.01 0.03 -0.08 -0.04 3.93 3.83 2jtkA12 HIS 223 H 0.04 0.11 0.14 -0.55 8.41 8.16 2jtkA12 HIS 223 HA 0.00 0.03 0.48 -0.75 4.63 4.38 2jtkA12 HIS 223 HB2 0.00 -0.00 0.17 -0.04 3.26 3.39 2jtkA12 HIS 223 HB3 -0.00 0.02 0.03 -0.04 3.20 3.21 2jtkA12 HIS 223 HD2 0.00 -0.03 0.09 -0.04 6.97 6.99 2jtkA12 HIS 223 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2jtkA12 GLY 224 H 0.04 0.08 0.19 -0.55 8.43 8.20 2jtkA12 GLY 224 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 2jtkA12 GLY 224 HA3 0.03 0.18 0.84 -0.51 4.01 4.55 2jtkA12 LEU 225 H 0.00 0.03 0.15 -0.55 8.37 8.01 2jtkA12 LEU 225 HA 0.01 0.22 0.88 -0.75 4.35 4.71 2jtkA12 LEU 225 HB2 0.06 0.10 0.07 -0.04 1.64 1.83 2jtkA12 LEU 225 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 2jtkA12 LEU 225 HG 0.00 0.00 0.05 -0.04 1.64 1.66 2jtkA12 LEU 225 HD13 0.02 0.00 -0.11 -0.04 0.93 0.81 2jtkA12 LEU 225 HD23 0.04 -0.02 0.00 -0.04 0.89 0.88 2jtkA12 GLU 226 H 0.03 0.13 0.14 -0.55 8.60 8.35 2jtkA12 GLU 226 HA -0.04 0.11 0.69 -0.75 4.29 4.29 2jtkA12 GLU 226 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 2jtkA12 GLU 226 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 2jtkA12 GLU 226 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.31 2jtkA12 GLU 226 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 2jtkA12 ILE 227 H -0.13 0.11 0.13 -0.55 8.25 7.81 2jtkA12 ILE 227 HA -0.26 0.07 0.39 -0.75 4.18 3.63 2jtkA12 ILE 227 HB -0.30 -0.03 -0.03 -0.04 1.89 1.49 2jtkA12 ILE 227 HG12 -0.28 0.04 -0.06 -0.04 1.49 1.15 2jtkA12 ILE 227 HG13 -0.29 -0.03 0.07 -0.04 1.21 0.93 2jtkA12 ILE 227 HG23 -0.37 -0.01 -0.25 -0.04 0.93 0.26 2jtkA12 ILE 227 HD13 -0.66 0.02 -0.08 -0.04 0.88 0.12 2jtkA12 PHE 228 H -0.84 0.17 0.09 -0.55 8.34 7.21 2jtkA12 PHE 228 HA -0.04 0.16 0.91 -0.75 4.62 4.89 2jtkA12 PHE 228 HB2 -0.01 -0.00 -0.02 -0.04 3.15 3.07 2jtkA12 PHE 228 HB3 -0.03 0.05 -0.06 -0.04 3.06 2.99 2jtkA12 PHE 228 HD2 -0.01 0.12 0.04 -0.04 7.28 7.38 2jtkA12 PHE 228 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 2jtkA12 PHE 228 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 2jtkA12 GLN 229 H 0.02 0.19 -0.01 -0.55 8.47 8.13 2jtkA12 GLN 229 HA -0.01 0.10 0.96 -0.75 4.36 4.66 2jtkA12 GLN 229 HB2 -0.12 -0.04 0.13 -0.04 2.15 2.07 2jtkA12 GLN 229 HB3 -0.17 0.20 0.13 -0.04 2.02 2.14 2jtkA12 GLN 229 HG2 -0.05 -0.01 0.05 -0.04 2.40 2.35 2jtkA12 GLN 229 HG3 -0.01 -0.02 0.17 -0.04 2.39 2.50 2jtkA12 GLN 229 HE21 0.00 -0.00 0.12 -0.04 6.97 7.05 2jtkA12 GLN 229 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2jtkA12 ARG 230 H 0.14 0.36 0.03 -0.55 8.46 8.44 2jtkA12 ARG 230 HA 0.08 0.11 0.49 -0.75 4.34 4.26 2jtkA12 ARG 230 HB2 0.07 0.08 -0.09 -0.04 1.90 1.93 2jtkA12 ARG 230 HB3 0.07 0.08 -0.06 -0.04 1.80 1.85 2jtkA12 ARG 230 HG2 0.07 0.02 -0.26 -0.04 1.67 1.46 2jtkA12 ARG 230 HG3 0.13 -0.18 -0.54 -0.04 1.67 1.04 2jtkA12 ARG 230 HD2 0.20 0.03 -0.15 -0.04 3.22 3.26 2jtkA12 ARG 230 HD3 0.08 0.04 -0.42 -0.04 3.22 2.88 2jtkA12 CYS 231 H 0.06 0.22 0.10 -0.55 8.50 8.34 2jtkA12 CYS 231 HA 0.07 0.19 0.73 -0.75 4.58 4.82 2jtkA12 CYS 231 HB2 0.04 0.03 -0.10 -0.04 2.97 2.90 2jtkA12 CYS 231 HB3 0.03 -0.00 0.01 -0.04 2.97 2.97 2jtkA12 ASP 232 H 0.04 0.13 0.10 -0.55 8.40 8.12 2jtkA12 ASP 232 HA 0.03 0.02 0.46 -0.75 4.63 4.38 2jtkA12 ASP 232 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2jtkA12 ASP 232 HB3 0.02 0.10 -0.03 -0.04 2.70 2.75 2jtkA12 CYS 233 H 0.01 0.05 0.07 -0.55 8.50 8.08 2jtkA12 CYS 233 HA 0.00 0.03 0.39 -0.75 4.58 4.25 2jtkA12 CYS 233 HB2 -0.03 0.07 -0.15 -0.04 2.97 2.82 2jtkA12 CYS 233 HB3 -0.05 -0.09 -0.16 -0.04 2.97 2.63 2jtkA12 ALA 234 H -0.02 0.30 0.10 -0.55 8.40 8.22 2jtkA12 ALA 234 HA 0.01 0.06 0.43 -0.75 4.34 4.08 2jtkA12 ALA 234 HB3 0.07 0.06 0.08 -0.04 1.41 1.58 2jtkA12 LYS 235 H 0.01 0.11 0.14 -0.55 8.42 8.13 2jtkA12 LYS 235 HA -0.01 0.03 0.45 -0.75 4.32 4.04 2jtkA12 LYS 235 HB2 0.01 0.05 0.14 -0.04 1.87 2.02 2jtkA12 LYS 235 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 2jtkA12 LYS 235 HG2 0.01 0.00 -0.13 -0.04 1.46 1.30 2jtkA12 LYS 235 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2jtkA12 LYS 235 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2jtkA12 LYS 235 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 2jtkA12 LYS 235 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2jtkA12 LYS 235 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2jtkA12 GLY 236 H -0.02 0.15 0.24 -0.55 8.43 8.26 2jtkA12 GLY 236 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2jtkA12 GLY 236 HA3 -0.02 0.17 0.77 -0.51 4.01 4.42 2jtkA12 LEU 237 H -0.04 0.20 0.10 -0.55 8.37 8.08 2jtkA12 LEU 237 HA -0.08 0.11 1.09 -0.75 4.35 4.72 2jtkA12 LEU 237 HB2 -0.08 0.31 -0.07 -0.04 1.64 1.76 2jtkA12 LEU 237 HB3 -0.08 -0.07 -0.13 -0.04 1.64 1.32 2jtkA12 LEU 237 HG -0.22 0.01 -0.26 -0.04 1.64 1.13 2jtkA12 LEU 237 HD13 -0.35 -0.04 -0.15 -0.04 0.93 0.35 2jtkA12 LEU 237 HD23 -0.22 -0.05 -0.37 -0.04 0.89 0.20 2jtkA12 SER 238 H -0.05 0.72 0.36 -0.55 8.46 8.94 2jtkA12 SER 238 HA -0.03 0.18 0.95 -0.75 4.49 4.84 2jtkA12 SER 238 HB2 -0.03 0.00 -0.05 -0.04 3.95 3.83 2jtkA12 SER 238 HB3 -0.03 -0.00 -0.04 -0.04 3.93 3.82 2jtkA12 CYS 239 H -0.02 0.18 0.11 -0.55 8.50 8.22 2jtkA12 CYS 239 HA 0.00 0.19 0.77 -0.75 4.58 4.79 2jtkA12 CYS 239 HB2 -0.00 0.00 -0.01 -0.04 2.97 2.92 2jtkA12 CYS 239 HB3 -0.04 0.01 0.10 -0.04 2.97 3.01 2jtkA12 LYS 240 H 0.02 0.64 0.28 -0.55 8.42 8.80 2jtkA12 LYS 240 HA -0.04 0.14 0.94 -0.75 4.32 4.61 2jtkA12 LYS 240 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 2jtkA12 LYS 240 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 2jtkA12 LYS 240 HG2 -0.02 -0.03 -0.37 -0.04 1.46 0.99 2jtkA12 LYS 240 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.29 2jtkA12 LYS 240 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 2jtkA12 LYS 240 HD3 -0.03 0.04 -0.36 -0.04 1.68 1.29 2jtkA12 LYS 240 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 2jtkA12 LYS 240 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2jtkA12 VAL 241 H -0.03 0.13 0.13 -0.55 8.24 7.92 2jtkA12 VAL 241 HA 0.18 0.03 0.46 -0.75 4.13 4.04 2jtkA12 VAL 241 HB 0.03 -0.01 0.10 -0.04 2.12 2.21 2jtkA12 VAL 241 HG13 0.14 0.01 -0.15 -0.04 0.97 0.93 2jtkA12 VAL 241 HG23 -0.14 0.00 -0.01 -0.04 0.95 0.76 2jtkA12 TRP 242 H 0.40 0.56 0.44 -0.55 7.97 8.83 2jtkA12 TRP 242 HA 0.06 0.13 0.87 -0.75 4.62 4.94 2jtkA12 TRP 242 HB2 0.06 0.04 -0.21 -0.04 3.23 3.09 2jtkA12 TRP 242 HB3 0.09 -0.05 -0.23 -0.04 3.23 2.99 2jtkA12 TRP 242 HD1 0.05 -0.05 -0.08 -0.04 7.22 7.10 2jtkA12 TRP 242 HE1 0.03 0.03 -0.11 -0.04 10.20 10.11 2jtkA12 TRP 242 HE3 0.04 0.09 -0.29 -0.04 7.59 7.39 2jtkA12 TRP 242 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2jtkA12 TRP 242 HZ3 0.01 0.00 -0.06 -0.04 7.13 7.04 2jtkA12 TRP 242 HH2 0.01 0.00 -0.04 -0.04 7.19 7.12 2jtkA12 LYS 243 H 0.34 0.18 0.05 -0.55 8.42 8.44 2jtkA12 LYS 243 HA 0.13 0.05 0.63 -0.75 4.32 4.38 2jtkA12 LYS 243 HB2 0.07 0.01 0.07 -0.04 1.87 1.99 2jtkA12 LYS 243 HB3 0.15 0.01 0.18 -0.04 1.79 2.10 2jtkA12 LYS 243 HG2 0.12 -0.01 -0.12 -0.04 1.46 1.41 2jtkA12 LYS 243 HG3 0.27 -0.01 -0.12 -0.04 1.46 1.56 2jtkA12 LYS 243 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 2jtkA12 LYS 243 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 2jtkA12 LYS 243 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2jtkA12 LYS 243 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.98 2jtkA12 ASP 244 H 0.00 0.23 0.33 -0.55 8.40 8.41 2jtkA12 ASP 244 HA -0.28 0.18 0.76 -0.75 4.63 4.53 2jtkA12 ASP 244 HB2 -1.18 0.10 -0.10 -0.04 2.71 1.48 2jtkA12 ASP 244 HB3 -1.40 0.04 -0.12 -0.04 2.70 1.18 2jtkA12 ALA 245 H -0.26 0.21 0.10 -0.55 8.40 7.90 2jtkA12 ALA 245 HA -0.50 0.03 0.46 -0.75 4.34 3.57 2jtkA12 ALA 245 HB3 -0.17 0.03 0.18 -0.04 1.41 1.42 2jtkA12 THR 246 H -0.84 0.25 0.52 -0.55 8.28 7.67 2jtkA12 THR 246 HA -0.22 0.14 0.55 -0.75 4.39 4.10 2jtkA12 THR 246 HB -0.32 -0.03 -0.12 -0.04 4.32 3.81 2jtkA12 THR 246 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.97 2jtkA12 TYR 247 H -0.63 0.28 0.33 -0.55 8.29 7.72 2jtkA12 TYR 247 HA -0.10 0.23 0.46 -0.75 4.56 4.39 2jtkA12 TYR 247 HB2 -0.08 0.13 0.14 -0.04 3.06 3.21 2jtkA12 TYR 247 HB3 -0.14 -0.25 0.35 -0.04 2.98 2.90 2jtkA12 TYR 247 HD2 -0.12 0.06 -0.07 -0.04 7.15 6.97 2jtkA12 TYR 247 HE2 -0.09 -0.08 0.02 -0.04 6.85 6.66 2jtkA12 SER 248 H -0.35 -0.10 -0.53 -0.55 8.46 6.94 2jtkA12 SER 248 HA 0.13 0.07 0.24 -0.75 4.49 4.18 2jtkA12 SER 248 HB2 -0.16 -0.08 -0.05 -0.04 3.95 3.62 2jtkA12 SER 248 HB3 -0.04 0.07 -0.10 -0.04 3.93 3.82 2jtkA12 SER 249 H -0.04 0.33 -0.56 -0.55 8.46 7.64 2jtkA12 SER 249 HA -0.02 0.00 0.36 -0.75 4.49 4.09 2jtkA12 SER 249 HB2 -0.03 0.10 0.15 -0.04 3.95 4.14 2jtkA12 SER 249 HB3 -0.01 -0.05 0.00 -0.04 3.93 3.84 2jtkA12 LYS 250 H 0.01 0.16 -0.06 -0.55 8.42 7.97 2jtkA12 LYS 250 HA 0.01 0.14 0.56 -0.75 4.32 4.27 2jtkA12 LYS 250 HB2 0.00 -0.10 -0.07 -0.04 1.87 1.67 2jtkA12 LYS 250 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2jtkA12 LYS 250 HG2 0.00 0.08 0.22 -0.04 1.46 1.72 2jtkA12 LYS 250 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 2jtkA12 LYS 250 HD2 0.01 -0.10 0.03 -0.04 1.69 1.58 2jtkA12 LYS 250 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 2jtkA12 LYS 250 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 2jtkA12 LYS 250 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 2jtkA12 ALA 251 H 0.00 0.04 0.15 -0.55 8.40 8.04 2jtkA12 ALA 251 HA -0.01 0.11 0.59 -0.75 4.34 4.27 2jtkA12 ALA 251 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 2jtkA12 ARG 252 H -0.04 0.09 0.19 -0.55 8.46 8.14 2jtkA12 ARG 252 HA 0.00 0.11 0.76 -0.75 4.34 4.46 2jtkA12 ARG 252 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 2jtkA12 ARG 252 HB3 0.12 -0.03 0.01 -0.04 1.80 1.85 2jtkA12 ARG 252 HG2 0.12 -0.01 -0.03 -0.04 1.67 1.71 2jtkA12 ARG 252 HG3 -0.09 -0.12 0.18 -0.04 1.67 1.60 2jtkA12 ARG 252 HD2 -0.33 0.04 0.01 -0.04 3.22 2.90 2jtkA12 ARG 252 HD3 -0.09 0.01 -0.00 -0.04 3.22 3.10 2jtkA12 LEU 253 H 0.01 0.10 0.27 -0.55 8.37 8.20 2jtkA12 LEU 253 HA -0.24 0.19 0.89 -0.75 4.35 4.43 2jtkA12 LEU 253 HB2 -0.11 -0.11 0.13 -0.04 1.64 1.50 2jtkA12 LEU 253 HB3 -0.21 0.15 0.19 -0.04 1.64 1.72 2jtkA12 LEU 253 HG -0.10 0.02 0.06 -0.04 1.64 1.58 2jtkA12 LEU 253 HD13 -0.38 -0.02 -0.06 -0.04 0.93 0.42 2jtkA12 LEU 253 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 2jtkA12 HIS 254 H -0.04 0.29 0.32 -0.55 8.41 8.43 2jtkA12 HIS 254 HA 0.24 -0.05 1.02 -0.75 4.63 5.09 2jtkA12 HIS 254 HB2 0.09 0.02 -0.21 -0.04 3.26 3.12 2jtkA12 HIS 254 HB3 0.09 0.17 -0.18 -0.04 3.20 3.24 2jtkA12 HIS 254 HD2 0.03 -0.20 -0.25 -0.04 6.97 6.50 2jtkA12 HIS 254 HE1 -0.01 -0.01 -0.15 -0.04 7.75 7.53 2jtkA12 VAL 255 H 0.26 0.86 0.30 -0.55 8.24 9.10 2jtkA12 VAL 255 HA 0.17 0.32 0.95 -0.75 4.13 4.82 2jtkA12 VAL 255 HB -0.05 -0.04 -0.19 -0.04 2.12 1.80 2jtkA12 VAL 255 HG13 -0.08 0.02 -0.21 -0.04 0.97 0.66 2jtkA12 VAL 255 HG23 -0.26 0.09 -0.07 -0.04 0.95 0.67 2jtkA12 CYS 256 H -0.01 0.49 0.17 -0.55 8.50 8.60 2jtkA12 CYS 256 HA -0.01 0.27 0.84 -0.75 4.58 4.92 2jtkA12 CYS 256 HB2 -0.03 0.03 -0.17 -0.04 2.97 2.76 2jtkA12 CYS 256 HB3 -0.06 -0.08 -0.23 -0.04 2.97 2.56 2jtkA12 GLN 257 H -0.06 0.43 0.26 -0.55 8.47 8.56 2jtkA12 GLN 257 HA -0.08 0.08 0.89 -0.75 4.36 4.50 2jtkA12 GLN 257 HB2 -0.05 -0.04 -0.01 -0.04 2.15 2.02 2jtkA12 GLN 257 HB3 -0.06 0.07 0.02 -0.04 2.02 2.01 2jtkA12 GLN 257 HG2 -0.06 0.10 -0.73 -0.04 2.40 1.67 2jtkA12 GLN 257 HG3 -0.04 0.07 -0.19 -0.04 2.39 2.19 2jtkA12 GLN 257 HE21 -0.06 0.02 -0.18 -0.04 6.97 6.71 2jtkA12 GLN 257 HE22 -0.04 0.01 -0.08 -0.04 7.69 7.53 2jtkA12 LYS 258 H -0.09 0.15 0.15 -0.55 8.42 8.08 2jtkA12 LYS 258 HA -0.13 0.04 0.55 -0.75 4.32 4.03 2jtkA12 LYS 258 HB2 -0.14 -0.08 0.13 -0.04 1.87 1.74 2jtkA12 LYS 258 HB3 -0.05 0.01 0.21 -0.04 1.79 1.93 2jtkA12 LYS 258 HG2 0.01 -0.02 0.00 -0.04 1.46 1.42 2jtkA12 LYS 258 HG3 -0.03 0.12 -0.24 -0.04 1.46 1.27 2jtkA12 LYS 258 HD2 -0.11 -0.03 -0.00 -0.04 1.69 1.51 2jtkA12 LYS 258 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2jtkA12 LYS 258 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.85 2jtkA12 LYS 258 HE3 -0.04 0.15 0.07 -0.04 2.99 3.13 2jtkA12 ILE 259 H -0.06 0.52 0.48 -0.55 8.25 8.65 2jtkA12 ILE 259 HA -0.03 0.06 0.23 -0.75 4.18 3.68 2jtkA12 ILE 259 HB -0.03 0.08 0.09 -0.04 1.89 2.00 2jtkA12 ILE 259 HG12 -0.03 -0.04 -0.13 -0.04 1.49 1.25 2jtkA12 ILE 259 HG13 -0.04 0.01 -0.09 -0.04 1.21 1.05 2jtkA12 ILE 259 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.86 2jtkA12 ILE 259 HD13 -0.03 -0.03 -0.34 -0.04 0.88 0.44