============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 14.394 71.204 16.937 -99.200 -91.000 HIS 12 0.900 10.400 67.059 19.183 -99.200 -91.000 PHE 24 1.000 31.154 47.807 -11.937 -99.200 -91.000 HIS 27 0.900 17.894 46.917 -14.086 -99.200 -91.000 TYR 41 0.840 14.642 51.899 14.942 -99.200 -91.000 PHE 61 1.000 24.822 39.597 10.817 -99.200 -91.000 TYR 65 0.840 15.329 47.108 17.051 -99.200 -91.000 TYR 70 0.840 23.908 46.071 22.174 -99.200 -91.000 HIS 91 0.900 26.783 35.405 12.916 -99.200 -91.000 PHE 92 1.000 28.379 37.255 6.970 -99.200 -91.000 PHE 95 1.000 30.991 43.830 9.284 -99.200 -91.000 PHE 96 1.000 33.562 49.718 3.698 -99.200 -91.000 TYR 108 0.840 30.233 63.075 18.982 -99.200 -91.000 PHE 118 1.000 36.619 51.362 7.179 -99.200 -91.000 PHE 121 1.000 32.833 55.759 9.846 -99.200 -91.000 PHE 123 1.000 32.554 59.930 13.964 -99.200 -91.000 TYR 126 0.840 28.197 72.810 12.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apyD1 THR 183 HA 0.02 -0.00 0.41 -0.75 4.39 4.06 1apyD1 THR 183 HB 0.01 -0.06 0.10 -0.04 4.32 4.32 1apyD1 THR 183 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1apyD1 ILE 184 H 0.02 0.47 0.32 -0.55 8.25 8.52 1apyD1 ILE 184 HA 0.05 0.20 0.95 -0.75 4.18 4.62 1apyD1 ILE 184 HB 0.04 0.03 0.01 -0.04 1.89 1.92 1apyD1 ILE 184 HG12 0.04 0.01 -0.29 -0.04 1.49 1.20 1apyD1 ILE 184 HG13 0.05 0.03 0.06 -0.04 1.21 1.32 1apyD1 ILE 184 HG23 0.02 0.00 0.05 -0.04 0.93 0.97 1apyD1 ILE 184 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1apyD1 GLY 185 H 0.06 0.26 0.14 -0.55 8.43 8.35 1apyD1 GLY 185 HA2 0.03 0.25 1.05 -0.51 4.01 4.83 1apyD1 GLY 185 HA3 0.04 0.04 0.35 -0.51 4.01 3.94 1apyD1 MET 186 H 0.03 0.68 0.33 -0.55 8.47 8.96 1apyD1 MET 186 HA 0.04 0.17 0.92 -0.75 4.52 4.90 1apyD1 MET 186 HB2 0.03 0.01 -0.22 -0.04 2.15 1.93 1apyD1 MET 186 HB3 0.03 -0.03 -0.07 -0.04 2.03 1.91 1apyD1 MET 186 HG2 0.03 0.00 -0.42 -0.04 2.63 2.20 1apyD1 MET 186 HG3 0.03 0.04 -0.00 -0.04 2.56 2.59 1apyD1 MET 186 HE3 0.03 0.00 -0.09 -0.04 2.10 2.01 1apyD1 VAL 187 H 0.03 0.27 0.15 -0.55 8.24 8.14 1apyD1 VAL 187 HA 0.03 0.23 0.97 -0.75 4.13 4.61 1apyD1 VAL 187 HB 0.04 -0.02 -0.03 -0.04 2.12 2.07 1apyD1 VAL 187 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 1apyD1 VAL 187 HG23 0.04 0.00 -0.33 -0.04 0.95 0.61 1apyD1 VAL 188 H 0.03 0.66 0.26 -0.55 8.24 8.64 1apyD1 VAL 188 HA 0.03 0.17 0.78 -0.75 4.13 4.35 1apyD1 VAL 188 HB 0.03 -0.05 -0.05 -0.04 2.12 2.02 1apyD1 VAL 188 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.73 1apyD1 VAL 188 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.62 1apyD1 ILE 189 H 0.04 0.24 0.05 -0.55 8.25 8.03 1apyD1 ILE 189 HA 0.07 0.21 0.90 -0.75 4.18 4.61 1apyD1 ILE 189 HB 0.04 -0.03 0.10 -0.04 1.89 1.96 1apyD1 ILE 189 HG12 0.05 0.02 -0.21 -0.04 1.49 1.31 1apyD1 ILE 189 HG13 0.05 -0.11 -0.31 -0.04 1.21 0.79 1apyD1 ILE 189 HG23 0.04 0.07 -0.16 -0.04 0.93 0.84 1apyD1 ILE 189 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 1apyD1 HIS 190 H 0.17 0.73 0.13 -0.55 8.41 8.89 1apyD1 HIS 190 HA -0.00 0.07 0.46 -0.75 4.63 4.41 1apyD1 HIS 190 HB2 0.05 0.11 0.07 -0.04 3.26 3.45 1apyD1 HIS 190 HB3 0.02 -0.18 0.03 -0.04 3.20 3.02 1apyD1 HIS 190 HD2 0.01 0.06 0.01 -0.04 6.97 7.01 1apyD1 HIS 190 HE1 -0.01 0.07 0.03 -0.04 7.75 7.80 1apyD1 LYS 191 H -0.86 0.14 0.16 -0.55 8.42 7.30 1apyD1 LYS 191 HA -0.10 0.16 0.40 -0.75 4.32 4.03 1apyD1 LYS 191 HB2 -0.28 0.01 0.16 -0.04 1.87 1.71 1apyD1 LYS 191 HB3 -0.20 -0.02 0.09 -0.04 1.79 1.62 1apyD1 LYS 191 HG2 -0.06 0.02 0.02 -0.04 1.46 1.40 1apyD1 LYS 191 HG3 -0.08 0.02 0.09 -0.04 1.46 1.45 1apyD1 LYS 191 HD2 -0.09 0.00 0.03 -0.04 1.69 1.59 1apyD1 LYS 191 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.56 1apyD1 LYS 191 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1apyD1 LYS 191 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1apyD1 THR 192 H 0.45 -0.01 -0.24 -0.55 8.28 7.94 1apyD1 THR 192 HA -0.04 0.17 0.40 -0.75 4.39 4.17 1apyD1 THR 192 HB -0.34 0.06 0.13 -0.04 4.32 4.13 1apyD1 THR 192 HG23 0.10 0.00 0.01 -0.04 1.22 1.29 1apyD1 GLY 193 H 0.00 0.45 -0.71 -0.55 8.43 7.63 1apyD1 GLY 193 HA2 0.00 0.12 0.25 -0.51 4.01 3.87 1apyD1 GLY 193 HA3 -0.04 0.13 0.56 -0.51 4.01 4.15 1apyD1 HIS 194 H -0.07 -0.08 -0.42 -0.55 8.41 7.29 1apyD1 HIS 194 HA 0.00 0.09 0.57 -0.75 4.63 4.54 1apyD1 HIS 194 HB2 -0.05 -0.13 0.03 -0.04 3.26 3.08 1apyD1 HIS 194 HB3 -0.04 0.07 -0.04 -0.04 3.20 3.14 1apyD1 HIS 194 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.87 1apyD1 HIS 194 HE1 -0.05 -0.00 -0.01 -0.04 7.75 7.64 1apyD1 ILE 195 H 0.08 0.12 0.20 -0.55 8.25 8.10 1apyD1 ILE 195 HA 0.06 0.32 1.10 -0.75 4.18 4.91 1apyD1 ILE 195 HB 0.02 -0.15 -0.09 -0.04 1.89 1.63 1apyD1 ILE 195 HG12 0.05 0.03 -0.20 -0.04 1.49 1.33 1apyD1 ILE 195 HG13 0.06 0.13 -0.15 -0.04 1.21 1.21 1apyD1 ILE 195 HG23 0.03 0.02 -0.16 -0.04 0.93 0.77 1apyD1 ILE 195 HD13 0.04 0.00 -0.19 -0.04 0.88 0.68 1apyD1 ALA 196 H 0.03 0.66 0.37 -0.55 8.40 8.91 1apyD1 ALA 196 HA -0.02 0.11 0.69 -0.75 4.34 4.37 1apyD1 ALA 196 HB3 0.00 0.01 -0.06 -0.04 1.41 1.33 1apyD1 ALA 197 H -0.01 0.32 0.21 -0.55 8.40 8.37 1apyD1 ALA 197 HA 0.02 0.30 0.80 -0.75 4.34 4.70 1apyD1 ALA 197 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.29 1apyD1 GLY 198 H 0.02 0.57 0.37 -0.55 8.43 8.84 1apyD1 GLY 198 HA2 0.01 0.07 0.45 -0.51 4.01 4.03 1apyD1 GLY 198 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 1apyD1 THR 199 H 0.01 0.29 0.24 -0.55 8.28 8.28 1apyD1 THR 199 HA 0.02 0.32 0.93 -0.75 4.39 4.91 1apyD1 THR 199 HB 0.01 -0.04 0.13 -0.04 4.32 4.39 1apyD1 THR 199 HG23 0.02 -0.05 -0.12 -0.04 1.22 1.04 1apyD1 SER 200 H 0.02 0.54 0.36 -0.55 8.46 8.83 1apyD1 SER 200 HA 0.01 0.10 0.62 -0.75 4.49 4.45 1apyD1 SER 200 HB2 0.01 0.07 -0.13 -0.04 3.95 3.86 1apyD1 SER 200 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1apyD1 THR 201 H 0.00 0.33 0.22 -0.55 8.28 8.28 1apyD1 THR 201 HA 0.00 0.18 0.61 -0.75 4.39 4.42 1apyD1 THR 201 HB 0.00 0.12 -0.08 -0.04 4.32 4.32 1apyD1 THR 201 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1apyD1 ASN 202 H -0.01 0.25 0.20 -0.55 8.53 8.43 1apyD1 ASN 202 HA -0.01 0.22 0.89 -0.75 4.76 5.10 1apyD1 ASN 202 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 1apyD1 ASN 202 HB3 -0.01 0.01 0.03 -0.04 2.79 2.78 1apyD1 ASN 202 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1apyD1 ASN 202 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 1apyD1 GLY 203 H -0.01 -0.04 0.01 -0.55 8.43 7.84 1apyD1 GLY 203 HA2 -0.01 -0.07 0.28 -0.51 4.01 3.70 1apyD1 GLY 203 HA3 -0.02 0.17 0.61 -0.51 4.01 4.26 1apyD1 ILE 204 H -0.02 0.14 0.18 -0.55 8.25 7.99 1apyD1 ILE 204 HA -0.04 0.22 0.99 -0.75 4.18 4.59 1apyD1 ILE 204 HB -0.01 0.13 0.07 -0.04 1.89 2.04 1apyD1 ILE 204 HG12 -0.00 -0.11 0.09 -0.04 1.49 1.42 1apyD1 ILE 204 HG13 0.00 0.04 -0.02 -0.04 1.21 1.19 1apyD1 ILE 204 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.88 1apyD1 ILE 204 HD13 0.02 -0.00 0.00 -0.04 0.88 0.86 1apyD1 LYS 205 H -0.14 0.13 0.13 -0.55 8.42 7.98 1apyD1 LYS 205 HA -0.38 0.05 0.48 -0.75 4.32 3.71 1apyD1 LYS 205 HB2 -0.38 -0.00 0.11 -0.04 1.87 1.56 1apyD1 LYS 205 HB3 -1.54 0.04 0.02 -0.04 1.79 0.26 1apyD1 LYS 205 HG2 -0.33 0.03 0.04 -0.04 1.46 1.16 1apyD1 LYS 205 HG3 -0.19 -0.02 0.09 -0.04 1.46 1.30 1apyD1 LYS 205 HD2 -0.13 -0.00 0.03 -0.04 1.69 1.55 1apyD1 LYS 205 HD3 -0.27 0.01 0.02 -0.04 1.68 1.40 1apyD1 LYS 205 HE2 -0.10 0.01 0.01 -0.04 2.99 2.87 1apyD1 LYS 205 HE3 -0.08 0.01 0.03 -0.04 2.99 2.90 1apyD1 PHE 206 H -0.37 0.13 0.20 -0.55 8.34 7.75 1apyD1 PHE 206 HA 0.02 0.04 0.34 -0.75 4.62 4.26 1apyD1 PHE 206 HB2 0.01 0.13 0.07 -0.04 3.15 3.32 1apyD1 PHE 206 HB3 0.01 -0.00 0.14 -0.04 3.06 3.17 1apyD1 PHE 206 HD2 0.01 0.06 -0.06 -0.04 7.28 7.24 1apyD1 PHE 206 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1apyD1 PHE 206 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 1apyD1 LYS 207 H 0.01 0.20 -0.21 -0.55 8.42 7.87 1apyD1 LYS 207 HA 0.06 0.02 0.39 -0.75 4.32 4.03 1apyD1 LYS 207 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 1apyD1 LYS 207 HB3 0.01 -0.02 0.08 -0.04 1.79 1.81 1apyD1 LYS 207 HG2 0.01 -0.01 0.09 -0.04 1.46 1.51 1apyD1 LYS 207 HG3 0.02 0.01 -0.22 -0.04 1.46 1.23 1apyD1 LYS 207 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1apyD1 LYS 207 HD3 -0.02 -0.20 0.14 -0.04 1.68 1.57 1apyD1 LYS 207 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 1apyD1 LYS 207 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.88 1apyD1 ILE 208 H 0.05 0.06 0.14 -0.55 8.25 7.94 1apyD1 ILE 208 HA 0.08 0.08 0.50 -0.75 4.18 4.08 1apyD1 ILE 208 HB 0.03 -0.04 0.09 -0.04 1.89 1.93 1apyD1 ILE 208 HG12 0.05 0.03 0.05 -0.04 1.49 1.58 1apyD1 ILE 208 HG13 0.05 -0.02 0.08 -0.04 1.21 1.29 1apyD1 ILE 208 HG23 0.05 0.04 -0.07 -0.04 0.93 0.91 1apyD1 ILE 208 HD13 0.03 0.00 0.02 -0.04 0.88 0.90 1apyD1 HIS 209 H 0.16 0.11 0.15 -0.55 8.41 8.29 1apyD1 HIS 209 HA 0.01 0.00 0.44 -0.75 4.63 4.33 1apyD1 HIS 209 HB2 0.02 0.01 0.17 -0.04 3.26 3.43 1apyD1 HIS 209 HB3 0.01 0.00 0.15 -0.04 3.20 3.32 1apyD1 HIS 209 HD2 0.01 0.00 -0.05 -0.04 6.97 6.88 1apyD1 HIS 209 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1apyD1 GLY 210 H -0.21 0.12 0.22 -0.55 8.43 8.01 1apyD1 GLY 210 HA2 -0.18 -0.01 0.30 -0.51 4.01 3.60 1apyD1 GLY 210 HA3 -0.12 0.17 0.71 -0.51 4.01 4.26 1apyD1 ARG 211 H -0.04 0.33 0.04 -0.55 8.46 8.24 1apyD1 ARG 211 HA -0.02 0.07 0.52 -0.75 4.34 4.16 1apyD1 ARG 211 HB2 0.00 0.04 0.06 -0.04 1.90 1.95 1apyD1 ARG 211 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 1apyD1 ARG 211 HG2 -0.01 0.08 -0.07 -0.04 1.67 1.64 1apyD1 ARG 211 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 1apyD1 ARG 211 HD2 -0.00 -0.03 -0.11 -0.04 3.22 3.03 1apyD1 ARG 211 HD3 -0.01 -0.02 -0.75 -0.04 3.22 2.39 1apyD1 VAL 212 H -0.02 0.25 0.19 -0.55 8.24 8.11 1apyD1 VAL 212 HA -0.02 0.09 0.85 -0.75 4.13 4.29 1apyD1 VAL 212 HB -0.02 0.02 0.13 -0.04 2.12 2.21 1apyD1 VAL 212 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.89 1apyD1 VAL 212 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 1apyD1 GLY 213 H -0.02 0.08 0.04 -0.55 8.43 7.99 1apyD1 GLY 213 HA2 -0.02 0.19 0.57 -0.51 4.01 4.24 1apyD1 GLY 213 HA3 -0.01 -0.11 0.35 -0.51 4.01 3.72 1apyD1 ASP 214 H -0.02 0.03 0.13 -0.55 8.40 8.00 1apyD1 ASP 214 HA -0.02 0.24 0.53 -0.75 4.63 4.62 1apyD1 ASP 214 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.57 1apyD1 ASP 214 HB3 -0.02 0.11 0.09 -0.04 2.70 2.84 1apyD1 SER 215 H -0.01 -0.04 -0.14 -0.55 8.46 7.73 1apyD1 SER 215 HA 0.01 0.05 0.28 -0.75 4.49 4.07 1apyD1 SER 215 HB2 -0.00 -0.00 0.00 -0.04 3.95 3.91 1apyD1 SER 215 HB3 0.00 0.04 -0.14 -0.04 3.93 3.80 1apyD1 PRO 216 HA 0.01 0.15 0.60 -0.51 4.44 4.69 1apyD1 PRO 216 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 1apyD1 PRO 216 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1apyD1 PRO 216 HG2 -0.01 0.13 -0.18 -0.04 2.03 1.93 1apyD1 PRO 216 HG3 -0.01 0.00 -0.04 -0.04 2.03 1.95 1apyD1 PRO 216 HD2 -0.01 0.15 -0.43 -0.04 3.68 3.35 1apyD1 PRO 216 HD3 -0.01 0.01 -0.04 -0.04 3.65 3.57 1apyD1 ILE 217 H 0.00 0.36 -0.47 -0.55 8.25 7.60 1apyD1 ILE 217 HA 0.01 0.22 0.83 -0.75 4.18 4.49 1apyD1 ILE 217 HB -0.00 -0.08 0.20 -0.04 1.89 1.96 1apyD1 ILE 217 HG12 -0.01 -0.00 -0.06 -0.04 1.49 1.38 1apyD1 ILE 217 HG13 -0.02 0.02 -0.00 -0.04 1.21 1.16 1apyD1 ILE 217 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.82 1apyD1 ILE 217 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.69 1apyD1 PRO 218 HA 0.13 0.10 0.47 -0.51 4.44 4.63 1apyD1 PRO 218 HB2 0.10 0.01 0.12 -0.04 2.28 2.48 1apyD1 PRO 218 HB3 0.15 0.02 0.12 -0.04 2.02 2.26 1apyD1 PRO 218 HG2 0.03 0.03 0.12 -0.04 2.03 2.18 1apyD1 PRO 218 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1apyD1 PRO 218 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1apyD1 PRO 218 HD3 0.02 0.38 0.39 -0.04 3.65 4.39 1apyD1 GLY 219 H 0.30 0.63 0.25 -0.55 8.43 9.06 1apyD1 GLY 219 HA2 -0.02 -0.07 0.22 -0.51 4.01 3.64 1apyD1 GLY 219 HA3 -0.04 0.20 0.58 -0.51 4.01 4.24 1apyD1 ALA 220 H 0.04 0.52 -0.54 -0.55 8.40 7.88 1apyD1 ALA 220 HA 0.01 0.02 0.73 -0.75 4.34 4.35 1apyD1 ALA 220 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 1apyD1 GLY 221 H 0.02 0.57 0.17 -0.55 8.43 8.66 1apyD1 GLY 221 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 1apyD1 GLY 221 HA3 0.02 0.11 0.19 -0.51 4.01 3.82 1apyD1 ALA 222 H 0.07 0.23 -0.07 -0.55 8.40 8.09 1apyD1 ALA 222 HA 0.08 0.22 0.56 -0.75 4.34 4.44 1apyD1 ALA 222 HB3 0.04 0.03 -0.11 -0.04 1.41 1.33 1apyD1 TYR 223 H 0.13 0.67 0.27 -0.55 8.29 8.81 1apyD1 TYR 223 HA 0.03 0.07 0.55 -0.75 4.56 4.45 1apyD1 TYR 223 HB2 0.06 -0.13 -0.46 -0.04 3.06 2.49 1apyD1 TYR 223 HB3 0.02 0.09 -0.20 -0.04 2.98 2.85 1apyD1 TYR 223 HD2 0.03 -0.05 -0.05 -0.04 7.15 7.04 1apyD1 TYR 223 HE2 0.06 0.01 -0.08 -0.04 6.85 6.79 1apyD1 ALA 224 H -0.54 0.25 0.15 -0.55 8.40 7.71 1apyD1 ALA 224 HA -0.04 0.24 0.90 -0.75 4.34 4.69 1apyD1 ALA 224 HB3 -0.07 0.01 -0.21 -0.04 1.41 1.11 1apyD1 ASP 225 H -0.02 0.60 0.18 -0.55 8.40 8.61 1apyD1 ASP 225 HA -0.07 0.12 0.81 -0.75 4.63 4.73 1apyD1 ASP 225 HB2 0.01 0.08 -0.19 -0.04 2.71 2.57 1apyD1 ASP 225 HB3 0.04 -0.06 0.18 -0.04 2.70 2.82 1apyD1 ASP 226 H -0.01 0.21 0.16 -0.55 8.40 8.21 1apyD1 ASP 226 HA 0.03 0.11 0.43 -0.75 4.63 4.45 1apyD1 ASP 226 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 1apyD1 ASP 226 HB3 0.06 0.10 0.06 -0.04 2.70 2.88 1apyD1 THR 227 H 0.02 -0.03 -0.39 -0.55 8.28 7.33 1apyD1 THR 227 HA 0.02 0.21 0.75 -0.75 4.39 4.63 1apyD1 THR 227 HB 0.02 0.06 0.12 -0.04 4.32 4.47 1apyD1 THR 227 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1apyD1 ALA 228 H 0.02 0.33 -0.10 -0.55 8.40 8.10 1apyD1 ALA 228 HA 0.02 0.27 1.00 -0.75 4.34 4.87 1apyD1 ALA 228 HB3 0.02 0.01 -0.06 -0.04 1.41 1.33 1apyD1 GLY 229 H 0.03 0.41 0.35 -0.55 8.43 8.68 1apyD1 GLY 229 HA2 0.04 -0.01 0.23 -0.51 4.01 3.76 1apyD1 GLY 229 HA3 0.04 0.20 0.89 -0.51 4.01 4.62 1apyD1 ALA 230 H 0.05 0.76 0.39 -0.55 8.40 9.04 1apyD1 ALA 230 HA 0.07 0.16 0.80 -0.75 4.34 4.62 1apyD1 ALA 230 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 1apyD1 ALA 231 H 0.09 0.54 0.38 -0.55 8.40 8.86 1apyD1 ALA 231 HA 0.04 0.23 0.70 -0.75 4.34 4.56 1apyD1 ALA 231 HB3 0.05 0.01 0.00 -0.04 1.41 1.43 1apyD1 ALA 232 H 0.03 0.50 0.32 -0.55 8.40 8.70 1apyD1 ALA 232 HA 0.04 0.18 0.80 -0.75 4.34 4.61 1apyD1 ALA 232 HB3 0.04 0.01 -0.05 -0.04 1.41 1.37 1apyD1 ALA 233 H 0.02 0.66 0.29 -0.55 8.40 8.82 1apyD1 ALA 233 HA -0.04 0.26 1.14 -0.75 4.34 4.96 1apyD1 ALA 233 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1apyD1 THR 234 H -0.13 0.58 0.38 -0.55 8.28 8.57 1apyD1 THR 234 HA -0.07 0.05 0.55 -0.75 4.39 4.16 1apyD1 THR 234 HB -0.00 0.07 -0.21 -0.04 4.32 4.14 1apyD1 THR 234 HG23 -0.13 0.01 -0.13 -0.04 1.22 0.93 1apyD1 GLY 235 H -0.15 0.25 0.17 -0.55 8.43 8.16 1apyD1 GLY 235 HA2 -0.81 0.06 0.22 -0.51 4.01 2.97 1apyD1 GLY 235 HA3 -0.59 0.22 0.76 -0.51 4.01 3.89 1apyD1 ASN 236 H -0.04 0.80 0.24 -0.55 8.53 8.98 1apyD1 ASN 236 HA 0.06 0.06 0.63 -0.75 4.76 4.75 1apyD1 ASN 236 HB2 0.16 0.05 0.23 -0.04 2.88 3.28 1apyD1 ASN 236 HB3 0.12 0.08 0.34 -0.04 2.79 3.28 1apyD1 ASN 236 HD21 0.02 0.06 0.03 -0.04 7.03 7.10 1apyD1 ASN 236 HD22 0.08 0.05 0.09 -0.04 7.74 7.93 1apyD1 GLY 237 H 0.00 0.29 0.28 -0.55 8.43 8.45 1apyD1 GLY 237 HA2 -0.02 0.08 0.25 -0.51 4.01 3.80 1apyD1 GLY 237 HA3 -0.01 -0.09 0.37 -0.51 4.01 3.77 1apyD1 ASP 238 H -0.01 0.08 -0.20 -0.55 8.40 7.71 1apyD1 ASP 238 HA -0.04 0.14 0.40 -0.75 4.63 4.38 1apyD1 ASP 238 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.67 1apyD1 ASP 238 HB3 -0.03 0.10 0.01 -0.04 2.70 2.73 1apyD1 ILE 239 H -0.07 0.09 -0.18 -0.55 8.25 7.54 1apyD1 ILE 239 HA -0.24 0.15 0.46 -0.75 4.18 3.80 1apyD1 ILE 239 HB -0.13 0.03 0.13 -0.04 1.89 1.88 1apyD1 ILE 239 HG12 -0.77 0.08 -0.02 -0.04 1.49 0.74 1apyD1 ILE 239 HG13 -0.20 -0.12 -0.04 -0.04 1.21 0.80 1apyD1 ILE 239 HG23 -0.55 0.02 -0.15 -0.04 0.93 0.21 1apyD1 ILE 239 HD13 -0.13 0.00 0.01 -0.04 0.88 0.72 1apyD1 LEU 240 H -0.05 0.43 -0.03 -0.55 8.37 8.18 1apyD1 LEU 240 HA -0.02 0.08 0.24 -0.75 4.35 3.90 1apyD1 LEU 240 HB2 -0.02 -0.10 -0.05 -0.04 1.64 1.44 1apyD1 LEU 240 HB3 -0.01 0.01 -0.14 -0.04 1.64 1.46 1apyD1 LEU 240 HG 0.02 0.15 -0.09 -0.04 1.64 1.69 1apyD1 LEU 240 HD13 -0.04 0.00 -0.40 -0.04 0.93 0.44 1apyD1 LEU 240 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1apyD1 MET 241 H -0.04 0.51 -0.24 -0.55 8.47 8.16 1apyD1 MET 241 HA -0.03 -0.04 0.29 -0.75 4.52 3.99 1apyD1 MET 241 HB2 -0.05 0.01 0.08 -0.04 2.15 2.16 1apyD1 MET 241 HB3 -0.03 -0.16 0.05 -0.04 2.03 1.85 1apyD1 MET 241 HG2 -0.05 0.22 0.04 -0.04 2.63 2.80 1apyD1 MET 241 HG3 -0.07 0.04 -0.17 -0.04 2.56 2.32 1apyD1 MET 241 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.95 1apyD1 ARG 242 H -0.10 0.42 -0.61 -0.55 8.46 7.62 1apyD1 ARG 242 HA -0.21 0.11 0.61 -0.75 4.34 4.09 1apyD1 ARG 242 HB2 -0.48 0.12 0.06 -0.04 1.90 1.56 1apyD1 ARG 242 HB3 -0.44 -0.04 0.10 -0.04 1.80 1.38 1apyD1 ARG 242 HG2 -0.15 -0.05 -0.03 -0.04 1.67 1.41 1apyD1 ARG 242 HG3 -0.14 0.13 0.03 -0.04 1.67 1.64 1apyD1 ARG 242 HD2 -0.16 -0.00 0.03 -0.04 3.22 3.05 1apyD1 ARG 242 HD3 -0.12 -0.04 0.01 -0.04 3.22 3.03 1apyD1 PHE 243 H 0.03 0.47 -0.11 -0.55 8.34 8.18 1apyD1 PHE 243 HA -0.09 0.23 0.90 -0.75 4.62 4.90 1apyD1 PHE 243 HB2 -0.13 0.01 -0.00 -0.04 3.15 2.99 1apyD1 PHE 243 HB3 -0.09 -0.03 0.03 -0.04 3.06 2.93 1apyD1 PHE 243 HD2 -0.18 0.07 -0.08 -0.04 7.28 7.04 1apyD1 PHE 243 HE2 -0.44 -0.02 -0.06 -0.04 7.38 6.82 1apyD1 PHE 243 HZ 0.15 -0.01 -0.04 -0.04 7.32 7.38 1apyD1 LEU 244 H -0.02 0.16 -0.24 -0.55 8.37 7.73 1apyD1 LEU 244 HA -0.01 -0.01 0.20 -0.75 4.35 3.78 1apyD1 LEU 244 HB2 -0.02 0.08 -0.14 -0.04 1.64 1.51 1apyD1 LEU 244 HB3 -0.03 -0.11 0.07 -0.04 1.64 1.53 1apyD1 LEU 244 HG -0.16 -0.04 -0.09 -0.04 1.64 1.31 1apyD1 LEU 244 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.72 1apyD1 LEU 244 HD23 -0.11 -0.00 -0.28 -0.04 0.89 0.46 1apyD1 PRO 245 HA 0.04 0.08 0.28 -0.51 4.44 4.33 1apyD1 PRO 245 HB2 0.02 0.00 -0.16 -0.04 2.28 2.10 1apyD1 PRO 245 HB3 0.02 0.03 -0.07 -0.04 2.02 1.96 1apyD1 PRO 245 HG2 0.02 0.22 0.04 -0.04 2.03 2.26 1apyD1 PRO 245 HG3 0.01 -0.06 -0.07 -0.04 2.03 1.87 1apyD1 PRO 245 HD2 0.02 0.00 0.11 -0.04 3.68 3.77 1apyD1 PRO 245 HD3 0.05 0.19 -0.06 -0.04 3.65 3.79 1apyD1 SER 246 H 0.03 0.38 -0.22 -0.55 8.46 8.10 1apyD1 SER 246 HA 0.04 0.03 0.24 -0.75 4.49 4.04 1apyD1 SER 246 HB2 0.09 -0.04 -0.69 -0.04 3.95 3.26 1apyD1 SER 246 HB3 0.14 -0.05 -0.44 -0.04 3.93 3.54 1apyD1 TYR 247 H 0.01 0.64 -0.13 -0.55 8.29 8.27 1apyD1 TYR 247 HA -0.59 -0.01 0.35 -0.75 4.56 3.56 1apyD1 TYR 247 HB2 -0.54 -0.09 0.10 -0.04 3.06 2.49 1apyD1 TYR 247 HB3 -0.24 0.20 0.12 -0.04 2.98 3.02 1apyD1 TYR 247 HD2 -0.71 0.02 -0.14 -0.04 7.15 6.28 1apyD1 TYR 247 HE2 -0.12 0.00 -0.08 -0.04 6.85 6.61 1apyD1 GLN 248 H 0.01 0.62 -0.07 -0.55 8.47 8.49 1apyD1 GLN 248 HA -0.27 0.01 0.38 -0.75 4.36 3.72 1apyD1 GLN 248 HB2 -0.00 0.12 0.07 -0.04 2.15 2.30 1apyD1 GLN 248 HB3 -0.01 0.07 0.01 -0.04 2.02 2.04 1apyD1 GLN 248 HG2 -0.04 0.05 -0.07 -0.04 2.40 2.30 1apyD1 GLN 248 HG3 -0.29 -0.05 -0.20 -0.04 2.39 1.82 1apyD1 GLN 248 HE21 -0.65 0.01 -0.06 -0.04 6.97 6.22 1apyD1 GLN 248 HE22 -1.61 -0.07 0.02 -0.04 7.69 5.98 1apyD1 ALA 249 H -0.03 0.50 -0.37 -0.55 8.40 7.96 1apyD1 ALA 249 HA 0.17 0.05 0.30 -0.75 4.34 4.11 1apyD1 ALA 249 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 1apyD1 VAL 250 H -0.09 0.50 -0.30 -0.55 8.24 7.80 1apyD1 VAL 250 HA 0.00 0.01 0.18 -0.75 4.13 3.57 1apyD1 VAL 250 HB -0.13 0.15 0.04 -0.04 2.12 2.15 1apyD1 VAL 250 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.71 1apyD1 VAL 250 HG23 0.14 0.02 -0.26 -0.04 0.95 0.80 1apyD1 GLU 251 H -0.36 0.48 -0.34 -0.55 8.60 7.83 1apyD1 GLU 251 HA -0.24 -0.00 0.30 -0.75 4.29 3.60 1apyD1 GLU 251 HB2 -0.67 0.09 0.05 -0.04 2.09 1.52 1apyD1 GLU 251 HB3 -0.45 0.14 0.09 -0.04 1.99 1.73 1apyD1 GLU 251 HG2 -0.18 -0.01 -0.05 -0.04 2.34 2.06 1apyD1 GLU 251 HG3 -0.21 -0.02 -0.13 -0.04 2.34 1.94 1apyD1 TYR 252 H -0.13 0.50 -0.31 -0.55 8.29 7.79 1apyD1 TYR 252 HA -0.03 0.05 0.44 -0.75 4.56 4.26 1apyD1 TYR 252 HB2 -0.03 0.18 0.12 -0.04 3.06 3.29 1apyD1 TYR 252 HB3 -0.01 -0.12 -0.09 -0.04 2.98 2.71 1apyD1 TYR 252 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.07 1apyD1 TYR 252 HE2 0.00 -0.02 -0.15 -0.04 6.85 6.64 1apyD1 MET 253 H 0.07 0.47 -0.21 -0.55 8.47 8.26 1apyD1 MET 253 HA 0.05 0.14 0.40 -0.75 4.52 4.35 1apyD1 MET 253 HB2 0.03 0.09 -0.02 -0.04 2.15 2.21 1apyD1 MET 253 HB3 0.03 0.02 0.01 -0.04 2.03 2.05 1apyD1 MET 253 HG2 0.04 0.08 -0.20 -0.04 2.63 2.51 1apyD1 MET 253 HG3 0.07 0.14 -0.07 -0.04 2.56 2.65 1apyD1 MET 253 HE3 0.04 0.06 -0.27 -0.04 2.10 1.89 1apyD1 ARG 254 H -0.01 0.38 -0.44 -0.55 8.46 7.84 1apyD1 ARG 254 HA 0.01 0.07 0.48 -0.75 4.34 4.15 1apyD1 ARG 254 HB2 -0.04 0.02 0.05 -0.04 1.90 1.89 1apyD1 ARG 254 HB3 -0.04 0.22 0.10 -0.04 1.80 2.04 1apyD1 ARG 254 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.59 1apyD1 ARG 254 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1apyD1 ARG 254 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 1apyD1 ARG 254 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.09 1apyD1 ARG 255 H 0.03 0.25 -0.40 -0.55 8.46 7.79 1apyD1 ARG 255 HA 0.02 0.07 0.53 -0.75 4.34 4.20 1apyD1 ARG 255 HB2 0.10 0.09 0.15 -0.04 1.90 2.19 1apyD1 ARG 255 HB3 0.06 -0.08 0.13 -0.04 1.80 1.86 1apyD1 ARG 255 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1apyD1 ARG 255 HG3 0.02 0.19 0.07 -0.04 1.67 1.91 1apyD1 ARG 255 HD2 0.06 -0.03 0.02 -0.04 3.22 3.22 1apyD1 ARG 255 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1apyD1 GLY 256 H 0.03 0.26 -0.61 -0.55 8.43 7.57 1apyD1 GLY 256 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 1apyD1 GLY 256 HA3 0.02 0.13 0.83 -0.51 4.01 4.48 1apyD1 GLU 257 H 0.05 0.43 -0.07 -0.55 8.60 8.47 1apyD1 GLU 257 HA -0.00 -0.03 0.27 -0.75 4.29 3.77 1apyD1 GLU 257 HB2 0.06 -0.07 -0.41 -0.04 2.09 1.62 1apyD1 GLU 257 HB3 -0.04 -0.07 -0.16 -0.04 1.99 1.68 1apyD1 GLU 257 HG2 0.08 0.17 -0.03 -0.04 2.34 2.52 1apyD1 GLU 257 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.17 1apyD1 ASP 258 H -0.02 0.06 0.14 -0.55 8.40 8.03 1apyD1 ASP 258 HA -0.01 0.18 0.47 -0.75 4.63 4.52 1apyD1 ASP 258 HB2 -0.02 0.13 0.15 -0.04 2.71 2.93 1apyD1 ASP 258 HB3 -0.02 -0.10 0.15 -0.04 2.70 2.69 1apyD1 PRO 259 HA 0.02 0.12 0.25 -0.51 4.44 4.32 1apyD1 PRO 259 HB2 0.00 0.02 -0.36 -0.04 2.28 1.91 1apyD1 PRO 259 HB3 0.04 0.06 -0.35 -0.04 2.02 1.72 1apyD1 PRO 259 HG2 0.01 0.02 -0.20 -0.04 2.03 1.81 1apyD1 PRO 259 HG3 0.02 0.06 -0.01 -0.04 2.03 2.07 1apyD1 PRO 259 HD2 -0.02 0.07 0.13 -0.04 3.68 3.83 1apyD1 PRO 259 HD3 0.00 0.27 0.20 -0.04 3.65 4.08 1apyD1 THR 260 H -0.01 0.18 -0.24 -0.55 8.28 7.66 1apyD1 THR 260 HA 0.01 0.03 0.37 -0.75 4.39 4.05 1apyD1 THR 260 HB -0.01 -0.04 0.06 -0.04 4.32 4.30 1apyD1 THR 260 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1apyD1 ILE 261 H -0.02 0.09 -0.26 -0.55 8.25 7.51 1apyD1 ILE 261 HA -0.05 0.06 0.36 -0.75 4.18 3.80 1apyD1 ILE 261 HB -0.06 0.06 0.04 -0.04 1.89 1.89 1apyD1 ILE 261 HG12 -0.03 -0.09 0.04 -0.04 1.49 1.37 1apyD1 ILE 261 HG13 -0.04 0.05 0.03 -0.04 1.21 1.21 1apyD1 ILE 261 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.74 1apyD1 ILE 261 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 1apyD1 ALA 262 H -0.02 0.57 -0.35 -0.55 8.40 8.05 1apyD1 ALA 262 HA -0.17 0.03 0.32 -0.75 4.34 3.77 1apyD1 ALA 262 HB3 0.09 0.06 -0.07 -0.04 1.41 1.44 1apyD1 CYS 263 H 0.01 0.50 -0.29 -0.55 8.50 8.18 1apyD1 CYS 263 HA 0.04 0.03 0.24 -0.75 4.58 4.13 1apyD1 CYS 263 HB2 0.01 0.13 -0.03 -0.04 2.97 3.04 1apyD1 CYS 263 HB3 0.00 -0.03 -0.32 -0.04 2.97 2.57 1apyD1 GLN 264 H -0.02 0.53 -0.23 -0.55 8.47 8.21 1apyD1 GLN 264 HA 0.00 -0.01 0.37 -0.75 4.36 3.97 1apyD1 GLN 264 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 1apyD1 GLN 264 HB3 -0.02 -0.05 -0.02 -0.04 2.02 1.89 1apyD1 GLN 264 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 1apyD1 GLN 264 HG3 -0.01 0.31 0.02 -0.04 2.39 2.67 1apyD1 GLN 264 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1apyD1 GLN 264 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 1apyD1 LYS 265 H -0.09 0.60 -0.19 -0.55 8.42 8.18 1apyD1 LYS 265 HA -0.06 -0.01 0.40 -0.75 4.32 3.90 1apyD1 LYS 265 HB2 -0.44 0.16 0.08 -0.04 1.87 1.63 1apyD1 LYS 265 HB3 -0.30 -0.04 -0.03 -0.04 1.79 1.37 1apyD1 LYS 265 HG2 -0.18 -0.07 0.01 -0.04 1.46 1.17 1apyD1 LYS 265 HG3 -0.24 0.30 0.07 -0.04 1.46 1.55 1apyD1 LYS 265 HD2 -0.90 -0.01 -0.08 -0.04 1.69 0.65 1apyD1 LYS 265 HD3 -0.63 -0.01 -0.04 -0.04 1.68 0.96 1apyD1 LYS 265 HE2 -0.16 -0.02 -0.04 -0.04 2.99 2.73 1apyD1 LYS 265 HE3 -0.20 -0.05 -0.08 -0.04 2.99 2.62 1apyD1 VAL 266 H 0.07 0.38 -0.41 -0.55 8.24 7.72 1apyD1 VAL 266 HA 0.14 0.04 0.35 -0.75 4.13 3.91 1apyD1 VAL 266 HB 0.07 0.15 0.06 -0.04 2.12 2.36 1apyD1 VAL 266 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 1apyD1 VAL 266 HG23 0.18 0.06 -0.10 -0.04 0.95 1.05 1apyD1 ILE 267 H 0.05 0.41 -0.22 -0.55 8.25 7.95 1apyD1 ILE 267 HA 0.18 -0.00 0.23 -0.75 4.18 3.83 1apyD1 ILE 267 HB 0.05 0.13 0.07 -0.04 1.89 2.10 1apyD1 ILE 267 HG12 0.04 0.21 -0.07 -0.04 1.49 1.63 1apyD1 ILE 267 HG13 0.01 -0.14 -0.35 -0.04 1.21 0.69 1apyD1 ILE 267 HG23 0.09 0.01 -0.29 -0.04 0.93 0.70 1apyD1 ILE 267 HD13 0.09 -0.01 -0.26 -0.04 0.88 0.66 1apyD1 SER 268 H 0.04 0.50 -0.23 -0.55 8.46 8.22 1apyD1 SER 268 HA 0.06 0.00 0.36 -0.75 4.49 4.16 1apyD1 SER 268 HB2 0.02 0.13 0.13 -0.04 3.95 4.18 1apyD1 SER 268 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 1apyD1 ARG 269 H 0.03 0.53 -0.15 -0.55 8.46 8.32 1apyD1 ARG 269 HA 0.05 -0.01 0.33 -0.75 4.34 3.96 1apyD1 ARG 269 HB2 0.01 0.13 0.09 -0.04 1.90 2.08 1apyD1 ARG 269 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.77 1apyD1 ARG 269 HG2 0.10 -0.08 0.02 -0.04 1.67 1.67 1apyD1 ARG 269 HG3 0.10 0.35 0.11 -0.04 1.67 2.19 1apyD1 ARG 269 HD2 0.26 -0.05 -0.08 -0.04 3.22 3.30 1apyD1 ARG 269 HD3 0.15 0.01 -0.05 -0.04 3.22 3.28 1apyD1 ILE 270 H -0.16 0.41 -0.30 -0.55 8.25 7.65 1apyD1 ILE 270 HA -1.08 0.05 0.41 -0.75 4.18 2.80 1apyD1 ILE 270 HB -0.56 0.11 0.02 -0.04 1.89 1.42 1apyD1 ILE 270 HG12 -0.76 -0.03 -0.07 -0.04 1.49 0.59 1apyD1 ILE 270 HG13 -0.27 0.34 0.04 -0.04 1.21 1.28 1apyD1 ILE 270 HG23 -1.46 -0.03 -0.14 -0.04 0.93 -0.73 1apyD1 ILE 270 HD13 -0.22 -0.04 -0.16 -0.04 0.88 0.42 1apyD1 GLN 271 H 0.06 0.59 -0.11 -0.55 8.47 8.47 1apyD1 GLN 271 HA 0.34 0.08 0.16 -0.75 4.36 4.19 1apyD1 GLN 271 HB2 0.21 0.15 0.10 -0.04 2.15 2.56 1apyD1 GLN 271 HB3 0.09 0.15 0.17 -0.04 2.02 2.39 1apyD1 GLN 271 HG2 0.08 -0.04 -0.10 -0.04 2.40 2.31 1apyD1 GLN 271 HG3 0.14 0.06 0.07 -0.04 2.39 2.61 1apyD1 GLN 271 HE21 0.03 -0.15 0.02 -0.04 6.97 6.82 1apyD1 GLN 271 HE22 0.06 0.02 0.01 -0.04 7.69 7.74 1apyD1 LYS 272 H 0.03 0.48 -0.32 -0.55 8.42 8.06 1apyD1 LYS 272 HA -0.02 -0.00 0.34 -0.75 4.32 3.89 1apyD1 LYS 272 HB2 0.01 0.15 0.02 -0.04 1.87 2.01 1apyD1 LYS 272 HB3 -0.08 -0.07 0.04 -0.04 1.79 1.64 1apyD1 LYS 272 HG2 0.02 0.29 0.01 -0.04 1.46 1.75 1apyD1 LYS 272 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.33 1apyD1 LYS 272 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1apyD1 LYS 272 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 1apyD1 LYS 272 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1apyD1 LYS 272 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1apyD1 HIS 273 H 0.08 0.38 -0.46 -0.55 8.41 7.87 1apyD1 HIS 273 HA -0.18 0.10 0.82 -0.75 4.63 4.62 1apyD1 HIS 273 HB2 0.00 0.12 0.14 -0.04 3.26 3.48 1apyD1 HIS 273 HB3 -0.15 -0.09 0.00 -0.04 3.20 2.92 1apyD1 HIS 273 HD2 0.04 -0.05 0.02 -0.04 6.97 6.94 1apyD1 HIS 273 HE1 0.11 -0.04 -0.03 -0.04 7.75 7.75 1apyD1 PHE 274 H 0.15 0.52 -0.09 -0.55 8.34 8.37 1apyD1 PHE 274 HA 0.11 0.12 0.70 -0.75 4.62 4.79 1apyD1 PHE 274 HB2 0.01 -0.01 0.09 -0.04 3.15 3.20 1apyD1 PHE 274 HB3 0.17 -0.13 0.04 -0.04 3.06 3.09 1apyD1 PHE 274 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 1apyD1 PHE 274 HE2 0.31 -0.01 -0.04 -0.04 7.38 7.59 1apyD1 PHE 274 HZ 0.11 -0.02 -0.03 -0.04 7.32 7.34 1apyD1 PRO 275 HA 0.16 0.10 0.47 -0.51 4.44 4.66 1apyD1 PRO 275 HB2 0.07 -0.02 0.01 -0.04 2.28 2.29 1apyD1 PRO 275 HB3 0.06 0.07 0.11 -0.04 2.02 2.21 1apyD1 PRO 275 HG2 0.09 -0.07 0.03 -0.04 2.03 2.03 1apyD1 PRO 275 HG3 0.04 0.03 0.03 -0.04 2.03 2.08 1apyD1 PRO 275 HD2 0.06 0.08 0.07 -0.04 3.68 3.84 1apyD1 PRO 275 HD3 0.02 0.26 -0.09 -0.04 3.65 3.80 1apyD1 GLU 276 H 0.22 0.04 -0.43 -0.55 8.60 7.88 1apyD1 GLU 276 HA 0.08 0.33 0.98 -0.75 4.29 4.93 1apyD1 GLU 276 HB2 0.12 -0.02 0.04 -0.04 2.09 2.18 1apyD1 GLU 276 HB3 0.08 -0.05 0.17 -0.04 1.99 2.15 1apyD1 GLU 276 HG2 0.06 0.10 -0.08 -0.04 2.34 2.38 1apyD1 GLU 276 HG3 0.08 -0.02 -0.18 -0.04 2.34 2.17 1apyD1 PHE 277 H 0.43 0.48 -0.19 -0.55 8.34 8.50 1apyD1 PHE 277 HA 0.09 -0.00 0.51 -0.75 4.62 4.47 1apyD1 PHE 277 HB2 -0.02 -0.11 0.06 -0.04 3.15 3.05 1apyD1 PHE 277 HB3 0.10 0.06 0.06 -0.04 3.06 3.24 1apyD1 PHE 277 HD2 0.02 0.33 -0.17 -0.04 7.28 7.42 1apyD1 PHE 277 HE2 -0.05 -0.01 -0.16 -0.04 7.38 7.12 1apyD1 PHE 277 HZ -0.05 -0.03 -0.10 -0.04 7.32 7.10 1apyD1 PHE 278 H 0.24 0.05 0.23 -0.55 8.34 8.30 1apyD1 PHE 278 HA -0.22 0.24 0.81 -0.75 4.62 4.69 1apyD1 PHE 278 HB2 -0.10 0.09 0.11 -0.04 3.15 3.21 1apyD1 PHE 278 HB3 -0.06 -0.16 0.24 -0.04 3.06 3.04 1apyD1 PHE 278 HD2 -0.26 0.02 0.03 -0.04 7.28 7.03 1apyD1 PHE 278 HE2 -1.28 0.04 -0.02 -0.04 7.38 6.07 1apyD1 PHE 278 HZ -0.42 0.04 -0.03 -0.04 7.32 6.87 1apyD1 GLY 279 H -0.33 0.32 0.21 -0.55 8.43 8.09 1apyD1 GLY 279 HA2 -0.46 0.20 0.69 -0.51 4.01 3.92 1apyD1 GLY 279 HA3 0.03 0.05 0.39 -0.51 4.01 3.96 1apyD1 ALA 280 H -0.31 0.66 0.43 -0.55 8.40 8.63 1apyD1 ALA 280 HA -0.29 0.23 0.97 -0.75 4.34 4.49 1apyD1 ALA 280 HB3 -1.10 -0.01 -0.01 -0.04 1.41 0.25 1apyD1 VAL 281 H -0.19 0.62 0.38 -0.55 8.24 8.49 1apyD1 VAL 281 HA -0.07 0.27 1.07 -0.75 4.13 4.64 1apyD1 VAL 281 HB -0.02 -0.05 0.00 -0.04 2.12 2.01 1apyD1 VAL 281 HG13 0.01 0.04 -0.17 -0.04 0.97 0.80 1apyD1 VAL 281 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 1apyD1 ILE 282 H -0.01 0.64 0.38 -0.55 8.25 8.72 1apyD1 ILE 282 HA -0.11 0.20 1.10 -0.75 4.18 4.61 1apyD1 ILE 282 HB -0.10 0.06 0.09 -0.04 1.89 1.90 1apyD1 ILE 282 HG12 0.03 0.15 0.15 -0.04 1.49 1.78 1apyD1 ILE 282 HG13 0.02 -0.11 -0.05 -0.04 1.21 1.03 1apyD1 ILE 282 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1apyD1 ILE 282 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.77 1apyD1 CYS 283 H -0.02 0.67 0.32 -0.55 8.50 8.93 1apyD1 CYS 283 HA 0.04 0.29 1.05 -0.75 4.58 5.20 1apyD1 CYS 283 HB2 0.03 -0.10 -0.17 -0.04 2.97 2.68 1apyD1 CYS 283 HB3 0.04 -0.01 -0.06 -0.04 2.97 2.90 1apyD1 ALA 284 H 0.05 0.49 0.26 -0.55 8.40 8.65 1apyD1 ALA 284 HA 0.10 0.33 0.91 -0.75 4.34 4.92 1apyD1 ALA 284 HB3 0.09 0.00 -0.09 -0.04 1.41 1.37 1apyD1 ASN 285 H 0.05 0.38 0.29 -0.55 8.53 8.70 1apyD1 ASN 285 HA 0.04 0.27 1.04 -0.75 4.76 5.36 1apyD1 ASN 285 HB2 0.03 0.11 0.24 -0.04 2.88 3.21 1apyD1 ASN 285 HB3 0.03 0.05 0.13 -0.04 2.79 2.96 1apyD1 ASN 285 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1apyD1 ASN 285 HD22 0.01 0.18 0.04 -0.04 7.74 7.94 1apyD1 VAL 286 H 0.03 0.39 0.08 -0.55 8.24 8.18 1apyD1 VAL 286 HA 0.03 0.06 0.26 -0.75 4.13 3.73 1apyD1 VAL 286 HB 0.02 0.07 0.07 -0.04 2.12 2.25 1apyD1 VAL 286 HG13 0.03 0.07 -0.29 -0.04 0.97 0.74 1apyD1 VAL 286 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 1apyD1 THR 287 H 0.03 0.02 -0.37 -0.55 8.28 7.41 1apyD1 THR 287 HA 0.02 0.28 0.87 -0.75 4.39 4.81 1apyD1 THR 287 HB 0.01 0.01 0.18 -0.04 4.32 4.49 1apyD1 THR 287 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1apyD1 GLY 288 H 0.05 0.52 -0.24 -0.55 8.43 8.21 1apyD1 GLY 288 HA2 0.08 0.03 0.27 -0.51 4.01 3.88 1apyD1 GLY 288 HA3 0.06 0.12 0.60 -0.51 4.01 4.28 1apyD1 SER 289 H 0.04 0.01 -0.12 -0.55 8.46 7.85 1apyD1 SER 289 HA -0.03 0.14 0.77 -0.75 4.49 4.61 1apyD1 SER 289 HB2 0.00 -0.08 0.13 -0.04 3.95 3.97 1apyD1 SER 289 HB3 -0.05 0.01 0.03 -0.04 3.93 3.88 1apyD1 TYR 290 H -0.37 0.20 0.26 -0.55 8.29 7.82 1apyD1 TYR 290 HA 0.03 0.31 1.14 -0.75 4.56 5.28 1apyD1 TYR 290 HB2 0.06 0.08 0.17 -0.04 3.06 3.33 1apyD1 TYR 290 HB3 0.06 0.00 -0.07 -0.04 2.98 2.94 1apyD1 TYR 290 HD2 0.15 0.08 -0.16 -0.04 7.15 7.19 1apyD1 TYR 290 HE2 0.14 -0.02 -0.03 -0.04 6.85 6.90 1apyD1 GLY 291 H 0.14 0.67 0.38 -0.55 8.43 9.08 1apyD1 GLY 291 HA2 0.13 0.12 0.55 -0.51 4.01 4.30 1apyD1 GLY 291 HA3 0.04 -0.10 0.18 -0.51 4.01 3.62 1apyD1 ALA 292 H 0.04 0.30 0.25 -0.55 8.40 8.45 1apyD1 ALA 292 HA -0.07 0.23 0.72 -0.75 4.34 4.48 1apyD1 ALA 292 HB3 -0.28 0.02 -0.05 -0.04 1.41 1.05 1apyD1 ALA 293 H -0.01 0.55 0.35 -0.55 8.40 8.74 1apyD1 ALA 293 HA 0.04 0.10 0.51 -0.75 4.34 4.24 1apyD1 ALA 293 HB3 0.00 0.05 -0.19 -0.04 1.41 1.23 1apyD1 CYS 294 H -0.03 0.26 0.20 -0.55 8.50 8.39 1apyD1 CYS 294 HA -0.09 0.20 0.78 -0.75 4.58 4.72 1apyD1 CYS 294 HB2 -0.01 0.14 0.03 -0.04 2.97 3.09 1apyD1 CYS 294 HB3 -0.19 -0.01 -0.05 -0.04 2.97 2.67 1apyD1 ASN 295 H -0.10 0.43 0.27 -0.55 8.53 8.58 1apyD1 ASN 295 HA -0.08 0.18 0.77 -0.75 4.76 4.88 1apyD1 ASN 295 HB2 -0.61 -0.09 0.07 -0.04 2.88 2.20 1apyD1 ASN 295 HB3 -0.50 0.05 0.15 -0.04 2.79 2.44 1apyD1 ASN 295 HD21 -0.02 0.38 -0.03 -0.04 7.03 7.31 1apyD1 ASN 295 HD22 -0.50 0.26 -0.05 -0.04 7.74 7.40 1apyD1 LYS 296 H -0.04 0.54 0.11 -0.55 8.42 8.48 1apyD1 LYS 296 HA -0.06 0.16 0.64 -0.75 4.32 4.30 1apyD1 LYS 296 HB2 -0.04 0.01 -0.24 -0.04 1.87 1.56 1apyD1 LYS 296 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 1apyD1 LYS 296 HG2 -0.01 0.02 -0.20 -0.04 1.46 1.22 1apyD1 LYS 296 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 1apyD1 LYS 296 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1apyD1 LYS 296 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 1apyD1 LYS 296 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1apyD1 LYS 296 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 1apyD1 LEU 297 H 0.04 0.73 0.37 -0.55 8.37 8.97 1apyD1 LEU 297 HA 0.04 0.20 0.74 -0.75 4.35 4.58 1apyD1 LEU 297 HB2 0.17 -0.09 0.08 -0.04 1.64 1.76 1apyD1 LEU 297 HB3 0.06 -0.17 0.13 -0.04 1.64 1.62 1apyD1 LEU 297 HG 0.14 0.18 -0.32 -0.04 1.64 1.59 1apyD1 LEU 297 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 1apyD1 LEU 297 HD23 0.03 0.08 -0.05 -0.04 0.89 0.91 1apyD1 SER 298 H 0.03 0.19 0.14 -0.55 8.46 8.28 1apyD1 SER 298 HA 0.02 0.12 0.42 -0.75 4.49 4.29 1apyD1 SER 298 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1apyD1 SER 298 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1apyD1 THR 299 H 0.04 0.03 -0.19 -0.55 8.28 7.61 1apyD1 THR 299 HA 0.03 0.22 0.72 -0.75 4.39 4.61 1apyD1 THR 299 HB -0.02 0.02 0.12 -0.04 4.32 4.41 1apyD1 THR 299 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.12 1apyD1 PHE 300 H 0.14 0.22 -0.52 -0.55 8.34 7.63 1apyD1 PHE 300 HA 0.03 0.13 0.84 -0.75 4.62 4.87 1apyD1 PHE 300 HB2 -0.05 -0.01 -0.20 -0.04 3.15 2.85 1apyD1 PHE 300 HB3 0.03 0.01 0.15 -0.04 3.06 3.22 1apyD1 PHE 300 HD2 0.13 0.12 0.11 -0.04 7.28 7.60 1apyD1 PHE 300 HE2 0.12 0.03 0.03 -0.04 7.38 7.51 1apyD1 PHE 300 HZ 0.05 -0.05 -0.10 -0.04 7.32 7.18 1apyD1 THR 301 H -0.02 0.13 0.10 -0.55 8.28 7.94 1apyD1 THR 301 HA -0.14 0.23 1.11 -0.75 4.39 4.83 1apyD1 THR 301 HB -0.05 -0.01 0.15 -0.04 4.32 4.37 1apyD1 THR 301 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1apyD1 GLN 302 H -0.19 0.13 0.16 -0.55 8.47 8.02 1apyD1 GLN 302 HA -0.09 0.31 0.94 -0.75 4.36 4.77 1apyD1 GLN 302 HB2 -0.00 -0.05 0.00 -0.04 2.15 2.07 1apyD1 GLN 302 HB3 0.00 0.01 -0.09 -0.04 2.02 1.90 1apyD1 GLN 302 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.34 1apyD1 GLN 302 HG3 -0.03 -0.06 -0.32 -0.04 2.39 1.95 1apyD1 GLN 302 HE21 -0.01 0.00 -0.10 -0.04 6.97 6.82 1apyD1 GLN 302 HE22 -0.01 -0.01 -0.17 -0.04 7.69 7.46 1apyD1 PHE 303 H 0.11 0.56 0.25 -0.55 8.34 8.71 1apyD1 PHE 303 HA 0.20 0.15 0.92 -0.75 4.62 5.14 1apyD1 PHE 303 HB2 0.02 0.01 -0.18 -0.04 3.15 2.96 1apyD1 PHE 303 HB3 0.08 -0.04 -0.02 -0.04 3.06 3.04 1apyD1 PHE 303 HD2 0.26 -0.04 -0.09 -0.04 7.28 7.36 1apyD1 PHE 303 HE2 0.01 -0.00 -0.13 -0.04 7.38 7.21 1apyD1 PHE 303 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.20 1apyD1 SER 304 H -0.04 0.18 0.14 -0.55 8.46 8.19 1apyD1 SER 304 HA -0.24 0.40 1.09 -0.75 4.49 4.99 1apyD1 SER 304 HB2 -0.08 -0.03 0.07 -0.04 3.95 3.87 1apyD1 SER 304 HB3 -0.14 0.03 -0.00 -0.04 3.93 3.78 1apyD1 PHE 305 H -0.59 0.64 0.31 -0.55 8.34 8.15 1apyD1 PHE 305 HA -0.24 0.12 0.74 -0.75 4.62 4.48 1apyD1 PHE 305 HB2 -0.12 0.05 0.03 -0.04 3.15 3.07 1apyD1 PHE 305 HB3 -0.53 0.04 -0.22 -0.04 3.06 2.32 1apyD1 PHE 305 HD2 -0.28 0.08 -0.37 -0.04 7.28 6.67 1apyD1 PHE 305 HE2 0.01 -0.00 -0.25 -0.04 7.38 7.09 1apyD1 PHE 305 HZ 0.18 -0.02 -0.20 -0.04 7.32 7.25 1apyD1 MET 306 H 0.05 0.15 0.14 -0.55 8.47 8.26 1apyD1 MET 306 HA -0.14 0.20 0.81 -0.75 4.52 4.63 1apyD1 MET 306 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1apyD1 MET 306 HB3 -0.03 0.02 -0.08 -0.04 2.03 1.90 1apyD1 MET 306 HG2 -0.02 -0.03 -0.04 -0.04 2.63 2.49 1apyD1 MET 306 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.46 1apyD1 MET 306 HE3 -0.09 0.01 -0.30 -0.04 2.10 1.68 1apyD1 VAL 307 H -0.13 0.59 0.31 -0.55 8.24 8.45 1apyD1 VAL 307 HA -0.09 0.16 0.85 -0.75 4.13 4.30 1apyD1 VAL 307 HB -0.21 0.05 0.12 -0.04 2.12 2.04 1apyD1 VAL 307 HG13 -0.34 -0.02 -0.13 -0.04 0.97 0.44 1apyD1 VAL 307 HG23 -0.39 0.00 -0.22 -0.04 0.95 0.31 1apyD1 TYR 308 H 0.05 0.28 0.05 -0.55 8.29 8.13 1apyD1 TYR 308 HA -0.04 0.13 0.80 -0.75 4.56 4.69 1apyD1 TYR 308 HB2 -0.03 -0.04 -0.14 -0.04 3.06 2.80 1apyD1 TYR 308 HB3 -0.02 0.01 0.11 -0.04 2.98 3.04 1apyD1 TYR 308 HD2 -0.02 0.09 -0.12 -0.04 7.15 7.06 1apyD1 TYR 308 HE2 -0.01 0.09 -0.13 -0.04 6.85 6.76 1apyD1 ASN 309 H 0.16 0.13 0.08 -0.55 8.53 8.35 1apyD1 ASN 309 HA 0.10 0.24 0.84 -0.75 4.76 5.19 1apyD1 ASN 309 HB2 0.10 0.05 0.06 -0.04 2.88 3.04 1apyD1 ASN 309 HB3 0.09 -0.26 0.08 -0.04 2.79 2.66 1apyD1 ASN 309 HD21 0.17 0.12 0.07 -0.04 7.03 7.35 1apyD1 ASN 309 HD22 0.17 -0.01 0.03 -0.04 7.74 7.89 1apyD1 SER 310 H 0.06 0.17 0.21 -0.55 8.46 8.35 1apyD1 SER 310 HA 0.06 0.21 0.63 -0.75 4.49 4.64 1apyD1 SER 310 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 1apyD1 SER 310 HB3 0.02 0.00 0.03 -0.04 3.93 3.95 1apyD1 GLU 311 H 0.06 -0.06 0.01 -0.55 8.60 8.07 1apyD1 GLU 311 HA 0.03 0.11 0.42 -0.75 4.29 4.10 1apyD1 GLU 311 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1apyD1 GLU 311 HB3 0.06 -0.07 0.06 -0.04 1.99 2.00 1apyD1 GLU 311 HG2 0.03 0.02 -0.15 -0.04 2.34 2.20 1apyD1 GLU 311 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1apyD1 LYS 312 H 0.08 -0.01 -0.60 -0.55 8.42 7.33 1apyD1 LYS 312 HA 0.00 0.15 0.79 -0.75 4.32 4.51 1apyD1 LYS 312 HB2 -0.00 -0.11 0.10 -0.04 1.87 1.81 1apyD1 LYS 312 HB3 -0.09 0.12 0.14 -0.04 1.79 1.91 1apyD1 LYS 312 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.44 1apyD1 LYS 312 HG3 0.04 -0.14 -0.19 -0.04 1.46 1.12 1apyD1 LYS 312 HD2 -0.01 -0.17 -0.04 -0.04 1.69 1.43 1apyD1 LYS 312 HD3 -0.06 0.08 0.03 -0.04 1.68 1.69 1apyD1 LYS 312 HE2 0.11 -0.05 -0.05 -0.04 2.99 2.96 1apyD1 LYS 312 HE3 0.07 0.01 -0.05 -0.04 2.99 2.97 1apyD1 ASN 313 H -0.02 0.14 0.09 -0.55 8.53 8.19 1apyD1 ASN 313 HA 0.12 0.26 0.86 -0.75 4.76 5.26 1apyD1 ASN 313 HB2 0.00 -0.03 0.08 -0.04 2.88 2.89 1apyD1 ASN 313 HB3 0.03 -0.01 0.18 -0.04 2.79 2.96 1apyD1 ASN 313 HD21 0.04 0.02 -0.09 -0.04 7.03 6.95 1apyD1 ASN 313 HD22 0.07 0.04 -0.00 -0.04 7.74 7.81 1apyD1 GLN 314 H -0.24 0.20 -0.18 -0.55 8.47 7.70 1apyD1 GLN 314 HA -0.30 0.14 0.52 -0.75 4.36 3.96 1apyD1 GLN 314 HB2 -0.15 0.08 0.01 -0.04 2.15 2.04 1apyD1 GLN 314 HB3 -0.09 0.10 -0.14 -0.04 2.02 1.85 1apyD1 GLN 314 HG2 -0.10 -0.15 -0.15 -0.04 2.40 1.96 1apyD1 GLN 314 HG3 -0.17 -0.01 -0.22 -0.04 2.39 1.95 1apyD1 GLN 314 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 1apyD1 GLN 314 HE22 -0.05 0.03 -0.07 -0.04 7.69 7.56 1apyD1 PRO 315 HA -0.55 0.19 0.67 -0.51 4.44 4.23 1apyD1 PRO 315 HB2 -0.11 -0.00 -0.02 -0.04 2.28 2.11 1apyD1 PRO 315 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 1apyD1 PRO 315 HG2 -0.13 0.02 0.14 -0.04 2.03 2.02 1apyD1 PRO 315 HG3 -0.02 0.04 0.06 -0.04 2.03 2.06 1apyD1 PRO 315 HD2 -0.19 0.10 0.20 -0.04 3.68 3.74 1apyD1 PRO 315 HD3 -0.29 0.13 0.12 -0.04 3.65 3.57 1apyD1 THR 316 H -0.21 0.53 0.45 -0.55 8.28 8.49 1apyD1 THR 316 HA -0.14 0.17 1.03 -0.75 4.39 4.69 1apyD1 THR 316 HB -0.11 0.03 0.03 -0.04 4.32 4.23 1apyD1 THR 316 HG23 -0.12 0.06 -0.05 -0.04 1.22 1.07 1apyD1 GLU 317 H -0.13 0.15 0.14 -0.55 8.60 8.22 1apyD1 GLU 317 HA -0.22 0.16 0.75 -0.75 4.29 4.22 1apyD1 GLU 317 HB2 -0.12 -0.01 0.02 -0.04 2.09 1.94 1apyD1 GLU 317 HB3 -0.12 -0.03 0.13 -0.04 1.99 1.94 1apyD1 GLU 317 HG2 -0.19 0.08 -0.33 -0.04 2.34 1.86 1apyD1 GLU 317 HG3 -0.17 -0.02 -0.10 -0.04 2.34 2.01 1apyD1 GLU 318 H -0.57 0.73 0.43 -0.55 8.60 8.65 1apyD1 GLU 318 HA -0.28 0.13 0.80 -0.75 4.29 4.18 1apyD1 GLU 318 HB2 -2.04 0.01 0.02 -0.04 2.09 0.03 1apyD1 GLU 318 HB3 -0.46 -0.01 0.06 -0.04 1.99 1.54 1apyD1 GLU 318 HG2 -0.32 0.03 -0.20 -0.04 2.34 1.81 1apyD1 GLU 318 HG3 -0.33 -0.02 -0.07 -0.04 2.34 1.88 1apyD1 LYS 319 H -0.16 0.25 0.21 -0.55 8.42 8.16 1apyD1 LYS 319 HA -0.09 0.44 0.93 -0.75 4.32 4.85 1apyD1 LYS 319 HB2 -0.05 -0.03 -0.03 -0.04 1.87 1.72 1apyD1 LYS 319 HB3 -0.02 -0.02 -0.08 -0.04 1.79 1.62 1apyD1 LYS 319 HG2 -0.09 0.01 -0.19 -0.04 1.46 1.15 1apyD1 LYS 319 HG3 -0.13 -0.04 -0.62 -0.04 1.46 0.63 1apyD1 LYS 319 HD2 -0.05 -0.00 -0.11 -0.04 1.69 1.48 1apyD1 LYS 319 HD3 -0.03 -0.02 -0.13 -0.04 1.68 1.46 1apyD1 LYS 319 HE2 -0.05 -0.01 -0.12 -0.04 2.99 2.77 1apyD1 LYS 319 HE3 -0.07 0.03 -0.15 -0.04 2.99 2.75 1apyD1 VAL 320 H 0.14 0.41 0.28 -0.55 8.24 8.53 1apyD1 VAL 320 HA 0.10 0.16 0.84 -0.75 4.13 4.47 1apyD1 VAL 320 HB 0.13 0.12 -0.01 -0.04 2.12 2.31 1apyD1 VAL 320 HG13 0.30 -0.00 -0.17 -0.04 0.97 1.06 1apyD1 VAL 320 HG23 0.33 -0.00 -0.22 -0.04 0.95 1.01 1apyD1 ASP 321 H 0.03 0.14 0.15 -0.55 8.40 8.18 1apyD1 ASP 321 HA -0.03 0.21 0.88 -0.75 4.63 4.94 1apyD1 ASP 321 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.77 1apyD1 ASP 321 HB3 -0.02 0.14 0.10 -0.04 2.70 2.87 1apyD1 CYS 322 H -0.12 0.52 0.09 -0.55 8.50 8.45 1apyD1 CYS 322 HA -0.07 -0.04 0.50 -0.75 4.58 4.22 1apyD1 CYS 322 HB2 -0.16 -0.03 -0.12 -0.04 2.97 2.63 1apyD1 CYS 322 HB3 -0.13 0.06 -0.84 -0.04 2.97 2.02 1apyD1 ILE 323 H -0.03 0.48 0.26 -0.55 8.25 8.40 1apyD1 ILE 323 HA -0.02 0.24 0.73 -0.75 4.18 4.39 1apyD1 ILE 323 HB -0.00 0.01 0.09 -0.04 1.89 1.94 1apyD1 ILE 323 HG12 -0.01 0.01 0.18 -0.04 1.49 1.63 1apyD1 ILE 323 HG13 0.00 0.01 0.10 -0.04 1.21 1.27 1apyD1 ILE 323 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 1apyD1 ILE 323 HD13 0.00 0.00 0.05 -0.04 0.88 0.89