============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 0.923 0.237 7.128 -99.200 -91.000 TYR 21 0.840 -2.291 -7.330 -5.593 -99.200 -91.000 PHE 22 1.000 -1.078 -2.902 -4.726 -99.200 -91.000 PHE 25 1.000 -7.123 -4.249 -5.114 -99.200 -91.000 PHE 45 1.000 5.698 1.131 5.351 -99.200 -91.000 PHE 47 1.000 1.943 4.382 4.162 -99.200 -91.000 PHE 50 1.000 -5.465 1.323 -5.108 -99.200 -91.000 TYR 64 0.840 -1.355 -11.057 6.098 -99.200 -91.000 HIS 65 0.900 -3.875 -6.034 -0.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0fA16 VAL 181 HA 0.03 -0.06 0.19 -0.75 4.13 3.53 1x0fA16 VAL 181 HB 0.02 0.00 -0.02 -0.04 2.12 2.09 1x0fA16 VAL 181 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.76 1x0fA16 VAL 181 HG23 0.02 -0.00 0.01 -0.04 0.95 0.93 1x0fA16 LYS 182 H 0.05 0.12 0.01 -0.55 8.42 8.04 1x0fA16 LYS 182 HA 0.06 0.13 0.75 -0.75 4.32 4.51 1x0fA16 LYS 182 HB2 0.12 -0.08 0.10 -0.04 1.87 1.97 1x0fA16 LYS 182 HB3 0.05 0.01 0.07 -0.04 1.79 1.88 1x0fA16 LYS 182 HG2 0.07 -0.07 0.01 -0.04 1.46 1.43 1x0fA16 LYS 182 HG3 0.08 0.22 -0.60 -0.04 1.46 1.12 1x0fA16 LYS 182 HD2 0.03 0.22 -0.60 -0.04 1.69 1.30 1x0fA16 LYS 182 HD3 0.04 -0.12 -0.34 -0.04 1.68 1.22 1x0fA16 LYS 182 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1x0fA16 LYS 182 HE3 0.04 0.02 -0.24 -0.04 2.99 2.77 1x0fA16 LYS 183 H 0.09 0.30 0.19 -0.55 8.42 8.45 1x0fA16 LYS 183 HA 0.14 0.19 1.06 -0.75 4.32 4.95 1x0fA16 LYS 183 HB2 0.12 0.07 -0.10 -0.04 1.87 1.92 1x0fA16 LYS 183 HB3 0.21 -0.11 -0.12 -0.04 1.79 1.72 1x0fA16 LYS 183 HG2 0.10 0.06 -0.08 -0.04 1.46 1.50 1x0fA16 LYS 183 HG3 0.07 -0.01 -0.19 -0.04 1.46 1.30 1x0fA16 LYS 183 HD2 0.06 -0.03 -0.23 -0.04 1.69 1.45 1x0fA16 LYS 183 HD3 0.34 -0.07 -0.37 -0.04 1.68 1.54 1x0fA16 LYS 183 HE2 0.17 -0.01 -0.19 -0.04 2.99 2.92 1x0fA16 LYS 183 HE3 0.34 -0.00 -0.24 -0.04 2.99 3.05 1x0fA16 ILE 184 H 0.14 0.61 0.33 -0.55 8.25 8.78 1x0fA16 ILE 184 HA 0.09 0.02 0.77 -0.75 4.18 4.31 1x0fA16 ILE 184 HB 0.05 0.08 -0.17 -0.04 1.89 1.81 1x0fA16 ILE 184 HG12 0.03 -0.10 0.21 -0.04 1.49 1.59 1x0fA16 ILE 184 HG13 -0.03 0.03 -0.42 -0.04 1.21 0.75 1x0fA16 ILE 184 HG23 0.29 0.08 -0.43 -0.04 0.93 0.83 1x0fA16 ILE 184 HD13 0.37 0.00 -0.19 -0.04 0.88 1.02 1x0fA16 PHE 185 H 0.12 0.60 -0.05 -0.55 8.34 8.45 1x0fA16 PHE 185 HA -0.83 0.04 1.03 -0.75 4.62 4.11 1x0fA16 PHE 185 HB2 -0.85 -0.18 0.10 -0.04 3.15 2.18 1x0fA16 PHE 185 HB3 -0.15 0.43 0.04 -0.04 3.06 3.33 1x0fA16 PHE 185 HD2 -0.43 -0.03 0.06 -0.04 7.28 6.84 1x0fA16 PHE 185 HE2 0.13 -0.02 -0.03 -0.04 7.38 7.42 1x0fA16 PHE 185 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1x0fA16 VAL 186 H -0.61 0.46 0.39 -0.55 8.24 7.94 1x0fA16 VAL 186 HA -0.29 0.15 0.35 -0.75 4.13 3.59 1x0fA16 VAL 186 HB -0.30 -0.14 0.13 -0.04 2.12 1.77 1x0fA16 VAL 186 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1x0fA16 VAL 186 HG23 -0.18 -0.06 -0.18 -0.04 0.95 0.49 1x0fA16 GLY 187 H -0.22 0.53 0.03 -0.55 8.43 8.21 1x0fA16 GLY 187 HA2 -0.14 0.11 1.01 -0.51 4.01 4.48 1x0fA16 GLY 187 HA3 -0.17 0.09 0.41 -0.51 4.01 3.84 1x0fA16 GLY 188 H 0.07 0.24 0.27 -0.55 8.43 8.47 1x0fA16 GLY 188 HA2 0.02 0.23 0.55 -0.51 4.01 4.30 1x0fA16 GLY 188 HA3 -0.01 0.06 0.72 -0.51 4.01 4.27 1x0fA16 LEU 189 H 0.04 0.77 0.17 -0.55 8.37 8.81 1x0fA16 LEU 189 HA -0.01 0.08 0.75 -0.75 4.35 4.42 1x0fA16 LEU 189 HB2 -0.02 -0.14 -0.07 -0.04 1.64 1.37 1x0fA16 LEU 189 HB3 -0.02 -0.07 -0.24 -0.04 1.64 1.27 1x0fA16 LEU 189 HG 0.03 0.11 -0.30 -0.04 1.64 1.44 1x0fA16 LEU 189 HD13 -0.01 -0.04 -0.25 -0.04 0.93 0.59 1x0fA16 LEU 189 HD23 -0.01 -0.03 -0.33 -0.04 0.89 0.48 1x0fA16 SER 190 H -0.00 -0.07 0.10 -0.55 8.46 7.94 1x0fA16 SER 190 HA 0.00 0.17 0.26 -0.75 4.49 4.17 1x0fA16 SER 190 HB2 0.00 -0.11 0.04 -0.04 3.95 3.84 1x0fA16 SER 190 HB3 0.00 -0.08 -0.09 -0.04 3.93 3.72 1x0fA16 PRO 191 HA 0.01 0.18 0.48 -0.51 4.44 4.60 1x0fA16 PRO 191 HB2 0.01 0.03 0.18 -0.04 2.28 2.45 1x0fA16 PRO 191 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1x0fA16 PRO 191 HG2 0.00 0.04 -0.05 -0.04 2.03 1.98 1x0fA16 PRO 191 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1x0fA16 PRO 191 HD2 0.00 0.06 0.05 -0.04 3.68 3.75 1x0fA16 PRO 191 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 1x0fA16 ASP 192 H 0.00 0.02 -1.00 -0.55 8.40 6.88 1x0fA16 ASP 192 HA -0.00 0.04 0.16 -0.75 4.63 4.07 1x0fA16 ASP 192 HB2 0.00 0.22 0.44 -0.04 2.71 3.34 1x0fA16 ASP 192 HB3 0.00 -0.06 -0.26 -0.04 2.70 2.35 1x0fA16 THR 193 H -0.02 0.20 -0.08 -0.55 8.28 7.84 1x0fA16 THR 193 HA -0.01 0.10 0.48 -0.75 4.39 4.21 1x0fA16 THR 193 HB -0.05 0.04 0.01 -0.04 4.32 4.27 1x0fA16 THR 193 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 1x0fA16 PRO 194 HA -0.02 0.11 0.39 -0.51 4.44 4.42 1x0fA16 PRO 194 HB2 0.00 -0.16 0.13 -0.04 2.28 2.21 1x0fA16 PRO 194 HB3 -0.00 0.16 0.13 -0.04 2.02 2.27 1x0fA16 PRO 194 HG2 0.02 -0.12 0.17 -0.04 2.03 2.05 1x0fA16 PRO 194 HG3 0.01 0.14 0.13 -0.04 2.03 2.26 1x0fA16 PRO 194 HD2 0.00 -0.05 0.25 -0.04 3.68 3.85 1x0fA16 PRO 194 HD3 0.00 0.50 0.34 -0.04 3.65 4.45 1x0fA16 GLU 195 H -0.04 0.28 0.22 -0.55 8.60 8.51 1x0fA16 GLU 195 HA -0.11 0.04 0.26 -0.75 4.29 3.73 1x0fA16 GLU 195 HB2 -0.08 0.03 0.04 -0.04 2.09 2.04 1x0fA16 GLU 195 HB3 -0.09 0.06 0.07 -0.04 1.99 1.98 1x0fA16 GLU 195 HG2 -0.04 -0.14 0.09 -0.04 2.34 2.22 1x0fA16 GLU 195 HG3 -0.05 0.07 0.02 -0.04 2.34 2.35 1x0fA16 GLU 196 H -0.02 -0.00 -0.82 -0.55 8.60 7.21 1x0fA16 GLU 196 HA -0.00 0.14 0.40 -0.75 4.29 4.08 1x0fA16 GLU 196 HB2 0.01 -0.02 0.02 -0.04 2.09 2.07 1x0fA16 GLU 196 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1x0fA16 GLU 196 HG2 -0.01 -0.09 -0.02 -0.04 2.34 2.18 1x0fA16 GLU 196 HG3 0.00 0.06 0.00 -0.04 2.34 2.36 1x0fA16 LYS 197 H 0.02 0.47 -0.05 -0.55 8.42 8.31 1x0fA16 LYS 197 HA 0.09 0.14 0.59 -0.75 4.32 4.39 1x0fA16 LYS 197 HB2 0.10 0.00 0.03 -0.04 1.87 1.96 1x0fA16 LYS 197 HB3 0.11 0.01 0.11 -0.04 1.79 1.98 1x0fA16 LYS 197 HG2 0.03 0.14 0.18 -0.04 1.46 1.77 1x0fA16 LYS 197 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 1x0fA16 LYS 197 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 1x0fA16 LYS 197 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1x0fA16 LYS 197 HE2 0.04 -0.06 0.06 -0.04 2.99 2.99 1x0fA16 LYS 197 HE3 0.04 0.05 0.03 -0.04 2.99 3.07 1x0fA16 ILE 198 H 0.02 0.31 -0.13 -0.55 8.25 7.90 1x0fA16 ILE 198 HA 0.32 0.02 0.24 -0.75 4.18 4.01 1x0fA16 ILE 198 HB -0.56 0.05 -0.16 -0.04 1.89 1.18 1x0fA16 ILE 198 HG12 -0.10 0.02 -0.09 -0.04 1.49 1.28 1x0fA16 ILE 198 HG13 -0.22 0.00 -0.05 -0.04 1.21 0.90 1x0fA16 ILE 198 HG23 -0.81 0.01 -0.12 -0.04 0.93 -0.03 1x0fA16 ILE 198 HD13 -0.09 -0.04 -0.54 -0.04 0.88 0.17 1x0fA16 ARG 199 H 0.02 0.16 -1.06 -0.55 8.46 7.02 1x0fA16 ARG 199 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1x0fA16 ARG 199 HB2 0.02 0.27 0.14 -0.04 1.90 2.30 1x0fA16 ARG 199 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 1x0fA16 ARG 199 HG2 -0.06 -0.10 -0.05 -0.04 1.67 1.42 1x0fA16 ARG 199 HG3 -0.04 0.19 0.02 -0.04 1.67 1.80 1x0fA16 ARG 199 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1x0fA16 ARG 199 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 1x0fA16 GLU 200 H 0.14 0.37 -0.08 -0.55 8.60 8.49 1x0fA16 GLU 200 HA 0.11 0.11 0.71 -0.75 4.29 4.47 1x0fA16 GLU 200 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 1x0fA16 GLU 200 HB3 0.09 0.07 0.23 -0.04 1.99 2.34 1x0fA16 GLU 200 HG2 0.16 -0.05 0.27 -0.04 2.34 2.68 1x0fA16 GLU 200 HG3 0.11 0.07 -0.18 -0.04 2.34 2.30 1x0fA16 TYR 201 H 0.33 0.59 0.11 -0.55 8.29 8.78 1x0fA16 TYR 201 HA -0.00 0.08 0.33 -0.75 4.56 4.22 1x0fA16 TYR 201 HB2 0.12 -0.05 0.03 -0.04 3.06 3.11 1x0fA16 TYR 201 HB3 0.45 -0.08 -0.03 -0.04 2.98 3.28 1x0fA16 TYR 201 HD2 -0.24 0.03 -0.46 -0.04 7.15 6.44 1x0fA16 TYR 201 HE2 -0.03 0.06 -0.10 -0.04 6.85 6.74 1x0fA16 PHE 202 H 0.92 0.34 -0.27 -0.55 8.34 8.77 1x0fA16 PHE 202 HA 0.95 0.10 0.46 -0.75 4.62 5.37 1x0fA16 PHE 202 HB2 0.09 0.24 0.02 -0.04 3.15 3.46 1x0fA16 PHE 202 HB3 0.42 -0.09 -0.08 -0.04 3.06 3.27 1x0fA16 PHE 202 HD2 0.26 -0.01 -0.02 -0.04 7.28 7.47 1x0fA16 PHE 202 HE2 -0.27 -0.03 -0.15 -0.04 7.38 6.89 1x0fA16 PHE 202 HZ -0.34 0.01 -0.17 -0.04 7.32 6.78 1x0fA16 GLY 203 H 0.35 0.01 -0.84 -0.55 8.43 7.41 1x0fA16 GLY 203 HA2 0.23 -0.08 0.51 -0.51 4.01 4.17 1x0fA16 GLY 203 HA3 0.16 0.25 0.55 -0.51 4.01 4.46 1x0fA16 GLY 204 H 0.15 1.06 0.05 -0.55 8.43 9.15 1x0fA16 GLY 204 HA2 0.05 -0.04 0.31 -0.51 4.01 3.82 1x0fA16 GLY 204 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 1x0fA16 PHE 205 H 0.29 0.01 -1.22 -0.55 8.34 6.86 1x0fA16 PHE 205 HA 0.01 -0.04 0.35 -0.75 4.62 4.19 1x0fA16 PHE 205 HB2 0.33 -0.08 0.22 -0.04 3.15 3.59 1x0fA16 PHE 205 HB3 0.13 -0.15 -0.08 -0.04 3.06 2.92 1x0fA16 PHE 205 HD2 0.03 -0.05 -0.01 -0.04 7.28 7.21 1x0fA16 PHE 205 HE2 0.15 -0.03 -0.06 -0.04 7.38 7.40 1x0fA16 PHE 205 HZ 0.15 0.03 -0.09 -0.04 7.32 7.36 1x0fA16 GLY 206 H 0.35 0.65 -0.16 -0.55 8.43 8.73 1x0fA16 GLY 206 HA2 0.13 0.05 0.28 -0.51 4.01 3.96 1x0fA16 GLY 206 HA3 0.15 -0.16 0.51 -0.51 4.01 4.00 1x0fA16 GLU 207 H 0.17 0.06 0.09 -0.55 8.60 8.38 1x0fA16 GLU 207 HA 0.14 0.23 0.94 -0.75 4.29 4.85 1x0fA16 GLU 207 HB2 0.12 -0.18 0.20 -0.04 2.09 2.18 1x0fA16 GLU 207 HB3 0.08 0.09 0.06 -0.04 1.99 2.19 1x0fA16 GLU 207 HG2 0.09 -0.06 0.06 -0.04 2.34 2.38 1x0fA16 GLU 207 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 1x0fA16 VAL 208 H 0.14 0.32 0.15 -0.55 8.24 8.31 1x0fA16 VAL 208 HA -0.22 0.03 0.58 -0.75 4.13 3.77 1x0fA16 VAL 208 HB 0.02 0.06 0.05 -0.04 2.12 2.20 1x0fA16 VAL 208 HG13 -0.23 0.01 -0.36 -0.04 0.97 0.35 1x0fA16 VAL 208 HG23 -0.04 0.07 -0.39 -0.04 0.95 0.55 1x0fA16 GLU 209 H -0.24 0.69 0.61 -0.55 8.60 9.12 1x0fA16 GLU 209 HA -0.03 0.14 0.73 -0.75 4.29 4.38 1x0fA16 GLU 209 HB2 -0.00 -0.02 -0.30 -0.04 2.09 1.72 1x0fA16 GLU 209 HB3 -0.07 0.01 -0.33 -0.04 1.99 1.56 1x0fA16 GLU 209 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 1x0fA16 GLU 209 HG3 -0.04 -0.01 -0.26 -0.04 2.34 1.98 1x0fA16 SER 210 H -0.19 0.46 0.30 -0.55 8.46 8.49 1x0fA16 SER 210 HA -0.11 0.09 0.44 -0.75 4.49 4.15 1x0fA16 SER 210 HB2 -0.07 -0.07 -0.20 -0.04 3.95 3.57 1x0fA16 SER 210 HB3 -0.08 0.02 -0.07 -0.04 3.93 3.75 1x0fA16 ILE 211 H -0.13 0.22 0.15 -0.55 8.25 7.94 1x0fA16 ILE 211 HA -0.23 0.24 1.06 -0.75 4.18 4.50 1x0fA16 ILE 211 HB -0.18 -0.05 0.04 -0.04 1.89 1.65 1x0fA16 ILE 211 HG12 -0.20 -0.10 -0.13 -0.04 1.49 1.02 1x0fA16 ILE 211 HG13 -0.20 0.12 -0.10 -0.04 1.21 0.99 1x0fA16 ILE 211 HG23 -0.39 -0.01 -0.10 -0.04 0.93 0.40 1x0fA16 ILE 211 HD13 -0.47 0.03 -0.37 -0.04 0.88 0.02 1x0fA16 GLU 212 H -0.14 0.83 0.31 -0.55 8.60 9.06 1x0fA16 GLU 212 HA -0.08 0.15 1.00 -0.75 4.29 4.60 1x0fA16 GLU 212 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.07 1x0fA16 GLU 212 HB3 -0.07 0.02 -0.00 -0.04 1.99 1.90 1x0fA16 GLU 212 HG2 -0.08 -0.05 -0.50 -0.04 2.34 1.67 1x0fA16 GLU 212 HG3 -0.04 0.14 -0.05 -0.04 2.34 2.34 1x0fA16 LEU 213 H -0.07 0.18 0.08 -0.55 8.37 8.02 1x0fA16 LEU 213 HA -0.10 0.24 0.88 -0.75 4.35 4.62 1x0fA16 LEU 213 HB2 -0.05 -0.04 0.16 -0.04 1.64 1.67 1x0fA16 LEU 213 HB3 -0.03 0.03 -0.03 -0.04 1.64 1.57 1x0fA16 LEU 213 HG -0.06 0.25 0.03 -0.04 1.64 1.82 1x0fA16 LEU 213 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1x0fA16 LEU 213 HD23 -0.13 -0.01 -0.32 -0.04 0.89 0.39 1x0fA16 PRO 214 HA 0.03 0.05 0.57 -0.51 4.44 4.59 1x0fA16 PRO 214 HB2 0.18 -0.04 -0.06 -0.04 2.28 2.32 1x0fA16 PRO 214 HB3 0.09 0.02 0.02 -0.04 2.02 2.11 1x0fA16 PRO 214 HG2 0.40 -0.03 0.10 -0.04 2.03 2.46 1x0fA16 PRO 214 HG3 0.14 0.02 0.04 -0.04 2.03 2.19 1x0fA16 PRO 214 HD2 -0.04 0.42 0.46 -0.04 3.68 4.48 1x0fA16 PRO 214 HD3 -0.14 0.32 0.42 -0.04 3.65 4.21 1x0fA16 MET 215 H 0.03 0.23 0.19 -0.55 8.47 8.38 1x0fA16 MET 215 HA 0.05 0.15 0.85 -0.75 4.52 4.82 1x0fA16 MET 215 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 1x0fA16 MET 215 HB3 0.02 0.01 -0.09 -0.04 2.03 1.92 1x0fA16 MET 215 HG2 0.03 0.12 -0.54 -0.04 2.63 2.20 1x0fA16 MET 215 HG3 0.01 -0.00 -0.17 -0.04 2.56 2.36 1x0fA16 MET 215 HE3 0.01 0.01 -0.15 -0.04 2.10 1.93 1x0fA16 ASP 216 H 0.03 0.25 0.11 -0.55 8.40 8.25 1x0fA16 ASP 216 HA 0.02 0.21 1.01 -0.75 4.63 5.12 1x0fA16 ASP 216 HB2 0.03 -0.00 0.29 -0.04 2.71 2.98 1x0fA16 ASP 216 HB3 0.02 -0.32 0.21 -0.04 2.70 2.56 1x0fA16 ASN 217 H 0.01 0.27 0.14 -0.55 8.53 8.41 1x0fA16 ASN 217 HA 0.01 0.20 0.54 -0.75 4.76 4.75 1x0fA16 ASN 217 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 1x0fA16 ASN 217 HB3 0.01 -0.00 0.05 -0.04 2.79 2.80 1x0fA16 ASN 217 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 1x0fA16 ASN 217 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1x0fA16 LYS 218 H 0.01 -0.10 -0.18 -0.55 8.42 7.60 1x0fA16 LYS 218 HA 0.00 0.20 0.59 -0.75 4.32 4.37 1x0fA16 LYS 218 HB2 0.01 -0.12 0.11 -0.04 1.87 1.82 1x0fA16 LYS 218 HB3 0.00 0.08 0.02 -0.04 1.79 1.86 1x0fA16 LYS 218 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.34 1x0fA16 LYS 218 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1x0fA16 LYS 218 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1x0fA16 LYS 218 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1x0fA16 LYS 218 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1x0fA16 LYS 218 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1x0fA16 THR 219 H 0.01 -0.21 -0.02 -0.55 8.28 7.51 1x0fA16 THR 219 HA 0.00 0.31 0.88 -0.75 4.39 4.83 1x0fA16 THR 219 HB 0.00 0.09 0.03 -0.04 4.32 4.39 1x0fA16 THR 219 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 1x0fA16 ASN 220 H 0.01 -0.29 0.07 -0.55 8.53 7.78 1x0fA16 ASN 220 HA 0.02 0.00 0.54 -0.75 4.76 4.56 1x0fA16 ASN 220 HB2 0.01 0.11 0.41 -0.04 2.88 3.37 1x0fA16 ASN 220 HB3 0.01 -0.05 0.19 -0.04 2.79 2.90 1x0fA16 ASN 220 HD21 0.01 0.06 -0.19 -0.04 7.03 6.87 1x0fA16 ASN 220 HD22 0.01 0.33 0.21 -0.04 7.74 8.26 1x0fA16 LYS 221 H 0.01 -0.11 0.09 -0.55 8.42 7.85 1x0fA16 LYS 221 HA 0.00 0.15 0.27 -0.75 4.32 4.00 1x0fA16 LYS 221 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1x0fA16 LYS 221 HB3 -0.00 -0.09 0.05 -0.04 1.79 1.71 1x0fA16 LYS 221 HG2 -0.01 0.03 0.09 -0.04 1.46 1.54 1x0fA16 LYS 221 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1x0fA16 LYS 221 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1x0fA16 LYS 221 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1x0fA16 LYS 221 HE2 -0.04 0.05 -0.04 -0.04 2.99 2.91 1x0fA16 LYS 221 HE3 -0.03 -0.17 -0.03 -0.04 2.99 2.72 1x0fA16 ARG 222 H -0.01 0.15 0.11 -0.55 8.46 8.15 1x0fA16 ARG 222 HA -0.00 0.27 0.86 -0.75 4.34 4.71 1x0fA16 ARG 222 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1x0fA16 ARG 222 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 1x0fA16 ARG 222 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1x0fA16 ARG 222 HG3 -0.03 -0.01 0.11 -0.04 1.67 1.70 1x0fA16 ARG 222 HD2 -0.01 0.01 0.06 -0.04 3.22 3.25 1x0fA16 ARG 222 HD3 -0.02 0.02 0.09 -0.04 3.22 3.27 1x0fA16 ARG 223 H -0.01 0.07 -0.55 -0.55 8.46 7.42 1x0fA16 ARG 223 HA -0.25 0.14 0.43 -0.75 4.34 3.90 1x0fA16 ARG 223 HB2 -0.07 0.06 -0.01 -0.04 1.90 1.83 1x0fA16 ARG 223 HB3 -0.12 -0.01 0.03 -0.04 1.80 1.66 1x0fA16 ARG 223 HG2 0.03 -0.14 -0.08 -0.04 1.67 1.44 1x0fA16 ARG 223 HG3 0.10 0.08 -0.07 -0.04 1.67 1.74 1x0fA16 ARG 223 HD2 0.09 -0.12 -0.16 -0.04 3.22 2.99 1x0fA16 ARG 223 HD3 0.24 0.10 -0.14 -0.04 3.22 3.38 1x0fA16 GLY 224 H 0.04 0.04 -0.29 -0.55 8.43 7.67 1x0fA16 GLY 224 HA2 0.11 0.05 0.35 -0.51 4.01 4.01 1x0fA16 GLY 224 HA3 0.05 0.08 0.34 -0.51 4.01 3.98 1x0fA16 PHE 225 H 0.46 0.17 0.02 -0.55 8.34 8.44 1x0fA16 PHE 225 HA -0.09 -0.08 0.57 -0.75 4.62 4.26 1x0fA16 PHE 225 HB2 -0.28 0.24 0.50 -0.04 3.15 3.57 1x0fA16 PHE 225 HB3 -0.07 0.14 0.04 -0.04 3.06 3.13 1x0fA16 PHE 225 HD2 -0.32 -0.02 -0.04 -0.04 7.28 6.86 1x0fA16 PHE 225 HE2 0.49 -0.07 -0.06 -0.04 7.38 7.70 1x0fA16 PHE 225 HZ 0.56 -0.05 -0.05 -0.04 7.32 7.74 1x0fA16 CYS 226 H -0.38 0.42 0.16 -0.55 8.50 8.15 1x0fA16 CYS 226 HA -0.46 0.26 1.01 -0.75 4.58 4.63 1x0fA16 CYS 226 HB2 -0.24 0.01 -0.11 -0.04 2.97 2.58 1x0fA16 CYS 226 HB3 -0.18 -0.02 -0.22 -0.04 2.97 2.51 1x0fA16 PHE 227 H -0.18 0.57 0.35 -0.55 8.34 8.53 1x0fA16 PHE 227 HA -0.20 0.17 1.07 -0.75 4.62 4.91 1x0fA16 PHE 227 HB2 -0.21 0.04 0.18 -0.04 3.15 3.12 1x0fA16 PHE 227 HB3 -0.10 -0.01 -0.05 -0.04 3.06 2.86 1x0fA16 PHE 227 HD2 -0.23 -0.01 -0.12 -0.04 7.28 6.89 1x0fA16 PHE 227 HE2 0.51 -0.16 -0.05 -0.04 7.38 7.64 1x0fA16 PHE 227 HZ 0.22 0.07 0.02 -0.04 7.32 7.59 1x0fA16 ILE 228 H -0.05 0.75 0.41 -0.55 8.25 8.82 1x0fA16 ILE 228 HA -0.21 0.24 1.16 -0.75 4.18 4.61 1x0fA16 ILE 228 HB -0.10 0.00 0.02 -0.04 1.89 1.77 1x0fA16 ILE 228 HG12 -0.41 0.04 -0.50 -0.04 1.49 0.58 1x0fA16 ILE 228 HG13 -0.34 0.06 -0.28 -0.04 1.21 0.61 1x0fA16 ILE 228 HG23 -0.60 0.01 -0.15 -0.04 0.93 0.14 1x0fA16 ILE 228 HD13 -1.57 -0.01 -0.15 -0.04 0.88 -0.89 1x0fA16 THR 229 H -0.22 0.76 0.39 -0.55 8.28 8.66 1x0fA16 THR 229 HA 0.03 0.22 1.14 -0.75 4.39 5.03 1x0fA16 THR 229 HB -0.08 -0.08 0.15 -0.04 4.32 4.27 1x0fA16 THR 229 HG23 0.01 0.07 -0.05 -0.04 1.22 1.21 1x0fA16 PHE 230 H 0.19 0.56 0.18 -0.55 8.34 8.72 1x0fA16 PHE 230 HA 0.03 -0.19 1.19 -0.75 4.62 4.89 1x0fA16 PHE 230 HB2 -0.01 0.08 0.10 -0.04 3.15 3.29 1x0fA16 PHE 230 HB3 0.01 -0.03 -0.00 -0.04 3.06 3.00 1x0fA16 PHE 230 HD2 0.03 0.05 -0.42 -0.04 7.28 6.90 1x0fA16 PHE 230 HE2 0.17 0.20 -0.24 -0.04 7.38 7.46 1x0fA16 PHE 230 HZ 0.40 0.01 -0.17 -0.04 7.32 7.52 1x0fA16 LYS 231 H 0.08 0.19 -0.04 -0.55 8.42 8.10 1x0fA16 LYS 231 HA 0.05 0.01 0.33 -0.75 4.32 3.95 1x0fA16 LYS 231 HB2 0.06 -0.02 -0.08 -0.04 1.87 1.79 1x0fA16 LYS 231 HB3 0.04 0.00 0.05 -0.04 1.79 1.84 1x0fA16 LYS 231 HG2 0.04 -0.00 -0.62 -0.04 1.46 0.84 1x0fA16 LYS 231 HG3 0.10 0.01 -0.27 -0.04 1.46 1.26 1x0fA16 LYS 231 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 1x0fA16 LYS 231 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1x0fA16 LYS 231 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 1x0fA16 LYS 231 HE3 0.01 0.15 0.09 -0.04 2.99 3.20 1x0fA16 GLU 232 H 0.16 0.16 -0.30 -0.55 8.60 8.06 1x0fA16 GLU 232 HA 0.05 0.23 0.76 -0.75 4.29 4.58 1x0fA16 GLU 232 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 1x0fA16 GLU 232 HB3 0.03 -0.20 0.16 -0.04 1.99 1.94 1x0fA16 GLU 232 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1x0fA16 GLU 232 HG3 0.06 0.02 -0.08 -0.04 2.34 2.30 1x0fA16 GLU 233 H 0.02 0.15 0.13 -0.55 8.60 8.36 1x0fA16 GLU 233 HA 0.01 0.24 0.89 -0.75 4.29 4.67 1x0fA16 GLU 233 HB2 -0.00 0.03 0.18 -0.04 2.09 2.26 1x0fA16 GLU 233 HB3 0.02 0.15 -0.05 -0.04 1.99 2.07 1x0fA16 GLU 233 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1x0fA16 GLU 233 HG3 0.00 -0.12 0.06 -0.04 2.34 2.24 1x0fA16 GLU 234 H -0.04 0.06 -0.11 -0.55 8.60 7.96 1x0fA16 GLU 234 HA -0.07 0.19 0.66 -0.75 4.29 4.31 1x0fA16 GLU 234 HB2 -0.05 0.13 0.08 -0.04 2.09 2.22 1x0fA16 GLU 234 HB3 -0.03 0.06 0.08 -0.04 1.99 2.06 1x0fA16 GLU 234 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.27 1x0fA16 GLU 234 HG3 -0.00 -0.04 0.11 -0.04 2.34 2.37 1x0fA16 PRO 235 HA -0.53 0.15 0.29 -0.51 4.44 3.84 1x0fA16 PRO 235 HB2 -2.79 0.00 -0.19 -0.04 2.28 -0.73 1x0fA16 PRO 235 HB3 -1.08 0.10 -0.10 -0.04 2.02 0.89 1x0fA16 PRO 235 HG2 -0.01 0.01 -0.23 -0.04 2.03 1.76 1x0fA16 PRO 235 HG3 -0.04 0.35 -0.48 -0.04 2.03 1.82 1x0fA16 PRO 235 HD2 -0.19 0.05 -0.11 -0.04 3.68 3.40 1x0fA16 PRO 235 HD3 -0.08 0.14 0.11 -0.04 3.65 3.78 1x0fA16 VAL 236 H -0.57 0.07 -0.80 -0.55 8.24 6.38 1x0fA16 VAL 236 HA -0.32 0.01 0.22 -0.75 4.13 3.29 1x0fA16 VAL 236 HB -0.09 0.19 -0.08 -0.04 2.12 2.11 1x0fA16 VAL 236 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1x0fA16 VAL 236 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 1x0fA16 LYS 237 H -0.18 0.19 -0.37 -0.55 8.42 7.49 1x0fA16 LYS 237 HA -0.06 0.01 0.40 -0.75 4.32 3.92 1x0fA16 LYS 237 HB2 -0.08 0.14 0.32 -0.04 1.87 2.21 1x0fA16 LYS 237 HB3 -0.04 -0.06 0.00 -0.04 1.79 1.65 1x0fA16 LYS 237 HG2 -0.03 -0.05 0.10 -0.04 1.46 1.44 1x0fA16 LYS 237 HG3 -0.05 0.37 0.23 -0.04 1.46 1.97 1x0fA16 LYS 237 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1x0fA16 LYS 237 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 1x0fA16 LYS 237 HE2 -0.03 0.01 0.06 -0.04 2.99 2.98 1x0fA16 LYS 237 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1x0fA16 LYS 238 H -0.16 0.37 -0.19 -0.55 8.42 7.90 1x0fA16 LYS 238 HA -0.00 0.09 0.55 -0.75 4.32 4.21 1x0fA16 LYS 238 HB2 0.18 0.02 -0.08 -0.04 1.87 1.95 1x0fA16 LYS 238 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 1x0fA16 LYS 238 HG2 -0.05 0.00 0.01 -0.04 1.46 1.39 1x0fA16 LYS 238 HG3 -0.13 0.04 0.09 -0.04 1.46 1.41 1x0fA16 LYS 238 HD2 0.09 -0.00 -0.07 -0.04 1.69 1.67 1x0fA16 LYS 238 HD3 0.30 0.02 -0.01 -0.04 1.68 1.94 1x0fA16 LYS 238 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 1x0fA16 LYS 238 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1x0fA16 ILE 239 H -0.35 0.74 0.04 -0.55 8.25 8.13 1x0fA16 ILE 239 HA 0.27 -0.02 0.31 -0.75 4.18 3.98 1x0fA16 ILE 239 HB -0.26 0.01 0.13 -0.04 1.89 1.72 1x0fA16 ILE 239 HG12 -1.76 -0.03 0.03 -0.04 1.49 -0.31 1x0fA16 ILE 239 HG13 -1.15 -0.17 -0.50 -0.04 1.21 -0.65 1x0fA16 ILE 239 HG23 -0.07 -0.02 -0.31 -0.04 0.93 0.49 1x0fA16 ILE 239 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 1x0fA16 MET 240 H -0.03 0.46 -0.20 -0.55 8.47 8.15 1x0fA16 MET 240 HA 0.07 0.14 0.36 -0.75 4.52 4.33 1x0fA16 MET 240 HB2 0.01 0.13 0.05 -0.04 2.15 2.30 1x0fA16 MET 240 HB3 0.03 -0.13 0.17 -0.04 2.03 2.06 1x0fA16 MET 240 HG2 0.04 -0.28 0.21 -0.04 2.63 2.55 1x0fA16 MET 240 HG3 -0.00 0.02 0.14 -0.04 2.56 2.68 1x0fA16 MET 240 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1x0fA16 GLU 241 H 0.03 0.32 -0.58 -0.55 8.60 7.82 1x0fA16 GLU 241 HA 0.01 0.03 0.59 -0.75 4.29 4.17 1x0fA16 GLU 241 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1x0fA16 GLU 241 HB3 0.00 -0.11 0.14 -0.04 1.99 1.98 1x0fA16 GLU 241 HG2 -0.00 -0.08 0.08 -0.04 2.34 2.29 1x0fA16 GLU 241 HG3 0.00 0.03 0.36 -0.04 2.34 2.69 1x0fA16 LYS 242 H 0.09 0.50 -0.28 -0.55 8.42 8.18 1x0fA16 LYS 242 HA -0.05 -0.07 0.56 -0.75 4.32 4.01 1x0fA16 LYS 242 HB2 0.18 0.27 0.21 -0.04 1.87 2.49 1x0fA16 LYS 242 HB3 -0.49 -0.08 -0.12 -0.04 1.79 1.06 1x0fA16 LYS 242 HG2 0.21 -0.08 -0.13 -0.04 1.46 1.42 1x0fA16 LYS 242 HG3 -0.12 -0.05 -0.05 -0.04 1.46 1.20 1x0fA16 LYS 242 HD2 -0.01 0.00 -0.15 -0.04 1.69 1.49 1x0fA16 LYS 242 HD3 0.06 0.26 -0.22 -0.04 1.68 1.73 1x0fA16 LYS 242 HE2 0.14 -0.07 -0.14 -0.04 2.99 2.88 1x0fA16 LYS 242 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1x0fA16 LYS 243 H -0.09 0.15 0.21 -0.55 8.42 8.13 1x0fA16 LYS 243 HA -0.22 0.07 0.31 -0.75 4.32 3.73 1x0fA16 LYS 243 HB2 -0.15 0.02 0.20 -0.04 1.87 1.90 1x0fA16 LYS 243 HB3 -0.28 -0.08 0.12 -0.04 1.79 1.51 1x0fA16 LYS 243 HG2 -0.25 0.03 0.07 -0.04 1.46 1.27 1x0fA16 LYS 243 HG3 -0.22 -0.04 0.03 -0.04 1.46 1.19 1x0fA16 LYS 243 HD2 -0.67 -0.04 -0.04 -0.04 1.69 0.90 1x0fA16 LYS 243 HD3 -2.04 0.02 -0.28 -0.04 1.68 -0.66 1x0fA16 LYS 243 HE2 -0.92 -0.03 -0.02 -0.04 2.99 1.98 1x0fA16 LYS 243 HE3 -0.37 0.07 0.06 -0.04 2.99 2.71 1x0fA16 TYR 244 H -0.07 0.09 -0.06 -0.55 8.29 7.71 1x0fA16 TYR 244 HA 0.09 0.18 0.88 -0.75 4.56 4.96 1x0fA16 TYR 244 HB2 0.01 -0.06 -0.05 -0.04 3.06 2.92 1x0fA16 TYR 244 HB3 0.04 0.03 -0.19 -0.04 2.98 2.82 1x0fA16 TYR 244 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 1x0fA16 TYR 244 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1x0fA16 HIS 245 H 0.32 0.56 0.19 -0.55 8.41 8.94 1x0fA16 HIS 245 HA 0.16 0.15 0.87 -0.75 4.63 5.06 1x0fA16 HIS 245 HB2 -0.03 0.04 0.12 -0.04 3.26 3.35 1x0fA16 HIS 245 HB3 -0.49 -0.07 -0.12 -0.04 3.20 2.48 1x0fA16 HIS 245 HD2 0.08 -0.01 -0.06 -0.04 6.97 6.93 1x0fA16 HIS 245 HE1 0.48 -0.06 -0.05 -0.04 7.75 8.08 1x0fA16 ASN 246 H 0.29 0.20 0.06 -0.55 8.53 8.53 1x0fA16 ASN 246 HA 0.10 0.20 0.95 -0.75 4.76 5.26 1x0fA16 ASN 246 HB2 0.14 -0.04 0.11 -0.04 2.88 3.05 1x0fA16 ASN 246 HB3 0.08 0.08 -0.08 -0.04 2.79 2.83 1x0fA16 ASN 246 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 1x0fA16 ASN 246 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.71 1x0fA16 VAL 247 H 0.07 0.70 0.22 -0.55 8.24 8.68 1x0fA16 VAL 247 HA 0.26 0.08 0.76 -0.75 4.13 4.47 1x0fA16 VAL 247 HB 0.06 -0.11 -0.04 -0.04 2.12 1.99 1x0fA16 VAL 247 HG13 0.22 -0.03 -0.14 -0.04 0.97 0.98 1x0fA16 VAL 247 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 1x0fA16 GLY 248 H 0.15 0.13 0.08 -0.55 8.43 8.24 1x0fA16 GLY 248 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 1x0fA16 GLY 248 HA3 0.06 -0.10 0.37 -0.51 4.01 3.83 1x0fA16 LEU 249 H 0.04 -0.14 0.32 -0.55 8.37 8.04 1x0fA16 LEU 249 HA 0.02 0.19 0.87 -0.75 4.35 4.69 1x0fA16 LEU 249 HB2 0.02 0.04 0.06 -0.04 1.64 1.71 1x0fA16 LEU 249 HB3 0.02 -0.10 0.13 -0.04 1.64 1.65 1x0fA16 LEU 249 HG 0.01 -0.02 -0.45 -0.04 1.64 1.14 1x0fA16 LEU 249 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1x0fA16 LEU 249 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1x0fA16 SER 250 H 0.03 -0.17 0.25 -0.55 8.46 8.01 1x0fA16 SER 250 HA 0.01 0.08 0.59 -0.75 4.49 4.41 1x0fA16 SER 250 HB2 0.00 0.08 0.01 -0.04 3.95 4.00 1x0fA16 SER 250 HB3 0.00 -0.14 0.12 -0.04 3.93 3.87 1x0fA16 LYS 251 H -0.00 0.16 0.16 -0.55 8.42 8.18 1x0fA16 LYS 251 HA 0.04 0.27 0.93 -0.75 4.32 4.81 1x0fA16 LYS 251 HB2 -0.02 0.01 -0.05 -0.04 1.87 1.77 1x0fA16 LYS 251 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 1x0fA16 LYS 251 HG2 -0.02 -0.12 0.11 -0.04 1.46 1.39 1x0fA16 LYS 251 HG3 -0.05 0.00 0.02 -0.04 1.46 1.40 1x0fA16 LYS 251 HD2 0.01 -0.03 -0.15 -0.04 1.69 1.48 1x0fA16 LYS 251 HD3 0.01 0.25 -0.24 -0.04 1.68 1.66 1x0fA16 LYS 251 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1x0fA16 LYS 251 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1x0fA16 CYS 252 H 0.05 0.22 0.21 -0.55 8.50 8.43 1x0fA16 CYS 252 HA -0.02 0.45 1.11 -0.75 4.58 5.37 1x0fA16 CYS 252 HB2 -0.07 -0.20 -0.43 -0.04 2.97 2.23 1x0fA16 CYS 252 HB3 -0.03 -0.10 -1.36 -0.04 2.97 1.43 1x0fA16 GLU 253 H 0.07 0.95 0.49 -0.55 8.60 9.56 1x0fA16 GLU 253 HA 0.42 0.16 0.80 -0.75 4.29 4.91 1x0fA16 GLU 253 HB2 0.43 -0.01 0.24 -0.04 2.09 2.71 1x0fA16 GLU 253 HB3 0.18 -0.09 0.28 -0.04 1.99 2.32 1x0fA16 GLU 253 HG2 0.12 0.03 -0.08 -0.04 2.34 2.37 1x0fA16 GLU 253 HG3 0.03 0.28 0.16 -0.04 2.34 2.77 1x0fA16 ILE 254 H 0.25 0.32 0.26 -0.55 8.25 8.53 1x0fA16 ILE 254 HA -0.07 0.29 0.75 -0.75 4.18 4.40 1x0fA16 ILE 254 HB 0.10 0.21 0.02 -0.04 1.89 2.18 1x0fA16 ILE 254 HG12 -0.13 -0.11 -0.27 -0.04 1.49 0.93 1x0fA16 ILE 254 HG13 0.07 0.11 -0.00 -0.04 1.21 1.35 1x0fA16 ILE 254 HG23 -0.07 -0.06 -0.52 -0.04 0.93 0.24 1x0fA16 ILE 254 HD13 -0.67 -0.03 -0.16 -0.04 0.88 -0.02 1x0fA16 LYS 255 H 0.16 0.87 0.31 -0.55 8.42 9.21 1x0fA16 LYS 255 HA 0.10 0.22 0.92 -0.75 4.32 4.81 1x0fA16 LYS 255 HB2 0.32 -0.02 0.10 -0.04 1.87 2.22 1x0fA16 LYS 255 HB3 0.11 -0.01 0.07 -0.04 1.79 1.92 1x0fA16 LYS 255 HG2 0.11 -0.02 -0.05 -0.04 1.46 1.46 1x0fA16 LYS 255 HG3 0.14 0.06 -0.52 -0.04 1.46 1.10 1x0fA16 LYS 255 HD2 0.24 0.00 -0.09 -0.04 1.69 1.80 1x0fA16 LYS 255 HD3 0.60 0.04 0.03 -0.04 1.68 2.31 1x0fA16 LYS 255 HE2 0.13 -0.00 -0.02 -0.04 2.99 3.06 1x0fA16 LYS 255 HE3 0.22 -0.04 -0.00 -0.04 2.99 3.13 1x0fA16 VAL 256 H 0.07 0.19 0.16 -0.55 8.24 8.11 1x0fA16 VAL 256 HA 0.09 -0.02 0.52 -0.75 4.13 3.96 1x0fA16 VAL 256 HB 0.04 0.01 0.21 -0.04 2.12 2.33 1x0fA16 VAL 256 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 1x0fA16 VAL 256 HG23 0.06 0.00 0.11 -0.04 0.95 1.08 1x0fA16 ALA 257 H 0.14 -0.01 -0.26 -0.55 8.40 7.72 1x0fA16 ALA 257 HA 0.25 0.18 0.51 -0.75 4.34 4.52 1x0fA16 ALA 257 HB3 0.29 -0.04 -0.31 -0.04 1.41 1.31 1x0fA16 MET 258 H 0.51 0.20 0.08 -0.55 8.47 8.71 1x0fA16 MET 258 HA 0.10 0.14 0.79 -0.75 4.52 4.80 1x0fA16 MET 258 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.12 1x0fA16 MET 258 HB3 0.05 0.06 -0.01 -0.04 2.03 2.08 1x0fA16 MET 258 HG2 0.06 0.12 -0.30 -0.04 2.63 2.46 1x0fA16 MET 258 HG3 0.04 -0.04 0.07 -0.04 2.56 2.58 1x0fA16 MET 258 HE3 -0.08 0.02 -0.02 -0.04 2.10 1.98 1x0fA16 SER 259 H 0.02 0.19 -0.05 -0.55 8.46 8.08 1x0fA16 SER 259 HA -0.14 0.25 0.69 -0.75 4.49 4.53 1x0fA16 SER 259 HB2 -0.12 0.03 0.00 -0.04 3.95 3.82 1x0fA16 SER 259 HB3 -0.15 -0.01 -0.14 -0.04 3.93 3.59