============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 1 0.840 -9.646 48.629 10.399 -99.200 -91.000 PHE 5 1.000 -11.994 39.805 10.886 -99.200 -91.000 PHE 6 1.000 -9.043 45.430 19.176 -99.200 -91.000 TYR 8 0.840 -13.415 34.586 17.598 -99.200 -91.000 PHE 11 1.000 -10.421 32.361 22.868 -99.200 -91.000 PHE 14 1.000 -5.622 33.221 28.077 -99.200 -91.000 TYR 18 0.840 -1.467 32.507 30.134 -99.200 -91.000 HIS 25 0.900 -3.982 24.299 13.261 -99.200 -91.000 PHE 28 1.000 -8.003 30.125 18.102 -99.200 -91.000 TYR 34 0.840 -19.424 22.363 16.524 -99.200 -91.000 TYR 39 0.840 -19.151 34.210 7.908 -99.200 -91.000 TYR 47 0.840 -7.899 47.960 -11.022 -99.200 -91.000 HIS 54 0.900 -7.180 28.221 -19.913 -99.200 -91.000 PHE 57 1.000 -5.495 30.434 -7.464 -99.200 -91.000 PHE 61 1.000 -2.042 37.795 -0.010 -99.200 -91.000 PHE 67 1.000 -4.261 27.119 9.638 -99.200 -91.000 PHE 82 1.000 -6.426 33.091 4.474 -99.200 -91.000 PHE 84 1.000 -4.472 29.234 -2.916 -99.200 -91.000 PHE 104 1.000 7.862 21.190 20.654 -99.200 -91.000 PHE 118 1.000 3.173 13.642 4.884 -99.200 -91.000 PHE 133 1.000 -15.797 23.731 0.494 -99.200 -91.000 HIS 146 0.900 -14.350 32.035 -1.780 -99.200 -91.000 TYR 167 0.840 -7.508 4.317 -1.806 -99.200 -91.000 TYR 175 0.840 -15.970 14.182 -4.740 -99.200 -91.000 TYR 178 0.840 -4.148 23.478 -5.537 -99.200 -91.000 PHE 224 1.000 -24.647 17.381 -14.610 -99.200 -91.000 TRP 226 1.040 -13.923 17.087 -14.072 -99.200 -91.000 TRP6 226 1.020 -12.347 15.641 -13.055 -99.200 -91.000 PHE 227 1.000 -20.582 18.147 -5.522 -99.200 -91.000 PHE 237 1.000 -1.012 23.888 -8.721 -99.200 -91.000 PHE 279 1.000 11.631 26.730 17.003 -99.200 -91.000 PHE 298 1.000 13.608 25.619 -4.006 -99.200 -91.000 TYR 303 0.840 9.675 33.577 -13.056 -99.200 -91.000 TYR 305 0.840 18.342 26.832 -11.554 -99.200 -91.000 PHE 319 1.000 5.088 35.925 9.514 -99.200 -91.000 TYR 338 0.840 0.398 25.830 8.910 -99.200 -91.000 PHE 343 1.000 4.306 33.037 15.366 -99.200 -91.000 HIS 358 0.900 -3.452 51.155 1.258 -99.200 -91.000 TYR 361 0.840 -2.218 54.621 -6.109 -99.200 -91.000 TYR 365 0.840 4.863 46.305 -10.193 -99.200 -91.000 TYR 366 0.840 -4.429 48.069 -15.349 -99.200 -91.000 HIS 376 0.900 13.863 37.230 -12.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6rA1 TYR 161 HA -0.03 -0.05 0.14 -0.75 4.56 3.87 3i6rA1 TYR 161 HB2 0.08 -0.00 -0.05 -0.04 3.06 3.05 3i6rA1 TYR 161 HB3 0.01 -0.05 0.08 -0.04 2.98 2.98 3i6rA1 TYR 161 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.06 3i6rA1 TYR 161 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 3i6rA1 ASN 162 H 0.39 0.13 0.13 -0.55 8.53 8.64 3i6rA1 ASN 162 HA 0.19 0.28 0.71 -0.75 4.76 5.19 3i6rA1 ASN 162 HB2 0.29 0.22 -0.17 -0.04 2.88 3.18 3i6rA1 ASN 162 HB3 0.53 -0.18 0.01 -0.04 2.79 3.11 3i6rA1 ASN 162 HD21 0.02 0.04 0.07 -0.04 7.03 7.13 3i6rA1 ASN 162 HD22 0.09 0.11 0.04 -0.04 7.74 7.94 3i6rA1 PRO 163 HA 0.12 0.09 0.58 -0.51 4.44 4.73 3i6rA1 PRO 163 HB2 0.04 0.06 0.01 -0.04 2.28 2.35 3i6rA1 PRO 163 HB3 0.01 0.07 0.11 -0.04 2.02 2.18 3i6rA1 PRO 163 HG2 0.04 0.06 0.16 -0.04 2.03 2.24 3i6rA1 PRO 163 HG3 0.02 0.11 0.10 -0.04 2.03 2.21 3i6rA1 PRO 163 HD2 0.09 0.23 0.26 -0.04 3.68 4.23 3i6rA1 PRO 163 HD3 0.05 0.19 -0.01 -0.04 3.65 3.84 3i6rA1 GLU 164 H 0.08 0.21 -0.06 -0.55 8.60 8.28 3i6rA1 GLU 164 HA 0.03 0.09 0.37 -0.75 4.29 4.02 3i6rA1 GLU 164 HB2 -0.12 -0.04 0.08 -0.04 2.09 1.97 3i6rA1 GLU 164 HB3 -0.10 0.08 -0.00 -0.04 1.99 1.93 3i6rA1 GLU 164 HG2 -0.03 0.06 0.04 -0.04 2.34 2.38 3i6rA1 GLU 164 HG3 -0.00 -0.07 0.10 -0.04 2.34 2.33 3i6rA1 PHE 165 H 0.22 0.09 -0.32 -0.55 8.34 7.78 3i6rA1 PHE 165 HA 0.16 0.04 0.37 -0.75 4.62 4.44 3i6rA1 PHE 165 HB2 0.16 0.07 0.08 -0.04 3.15 3.41 3i6rA1 PHE 165 HB3 0.11 -0.03 -0.05 -0.04 3.06 3.05 3i6rA1 PHE 165 HD2 0.08 -0.13 -0.15 -0.04 7.28 7.04 3i6rA1 PHE 165 HE2 0.03 0.19 -0.09 -0.04 7.38 7.46 3i6rA1 PHE 165 HZ 0.03 0.09 -0.38 -0.04 7.32 7.02 3i6rA1 PHE 166 H 0.40 0.29 -0.29 -0.55 8.34 8.19 3i6rA1 PHE 166 HA 0.12 0.02 0.46 -0.75 4.62 4.46 3i6rA1 PHE 166 HB2 0.09 0.09 0.22 -0.04 3.15 3.51 3i6rA1 PHE 166 HB3 0.06 0.02 0.19 -0.04 3.06 3.28 3i6rA1 PHE 166 HD2 0.02 0.00 -0.06 -0.04 7.28 7.21 3i6rA1 PHE 166 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 3i6rA1 PHE 166 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 3i6rA1 LEU 167 H 0.21 0.76 0.11 -0.55 8.37 8.90 3i6rA1 LEU 167 HA 0.11 -0.00 0.44 -0.75 4.35 4.14 3i6rA1 LEU 167 HB2 -0.02 0.13 0.15 -0.04 1.64 1.86 3i6rA1 LEU 167 HB3 -0.18 -0.00 -0.02 -0.04 1.64 1.39 3i6rA1 LEU 167 HG 0.02 -0.02 0.05 -0.04 1.64 1.64 3i6rA1 LEU 167 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 3i6rA1 LEU 167 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 3i6rA1 TYR 168 H 0.16 0.49 -0.21 -0.55 8.29 8.18 3i6rA1 TYR 168 HA 0.11 0.04 0.50 -0.75 4.56 4.46 3i6rA1 TYR 168 HB2 0.02 0.13 0.15 -0.04 3.06 3.32 3i6rA1 TYR 168 HB3 0.04 -0.10 0.02 -0.04 2.98 2.90 3i6rA1 TYR 168 HD2 -0.04 0.02 0.03 -0.04 7.15 7.12 3i6rA1 TYR 168 HE2 -0.19 0.03 -0.01 -0.04 6.85 6.64 3i6rA1 ASP 169 H 0.15 0.52 -0.13 -0.55 8.40 8.39 3i6rA1 ASP 169 HA 0.11 -0.02 0.57 -0.75 4.63 4.53 3i6rA1 ASP 169 HB2 -0.06 0.13 0.20 -0.04 2.71 2.94 3i6rA1 ASP 169 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.68 3i6rA1 ILE 170 H 0.02 0.52 -0.05 -0.55 8.25 8.19 3i6rA1 ILE 170 HA 0.05 0.04 0.56 -0.75 4.18 4.08 3i6rA1 ILE 170 HB 0.09 0.14 0.18 -0.04 1.89 2.25 3i6rA1 ILE 170 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.44 3i6rA1 ILE 170 HG13 -0.16 0.04 0.09 -0.04 1.21 1.14 3i6rA1 ILE 170 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 3i6rA1 ILE 170 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.94 3i6rA1 PHE 171 H 0.27 0.53 -0.05 -0.55 8.34 8.53 3i6rA1 PHE 171 HA 0.08 -0.00 0.42 -0.75 4.62 4.37 3i6rA1 PHE 171 HB2 0.01 0.12 0.18 -0.04 3.15 3.42 3i6rA1 PHE 171 HB3 0.25 0.15 0.20 -0.04 3.06 3.62 3i6rA1 PHE 171 HD2 0.25 0.02 -0.13 -0.04 7.28 7.39 3i6rA1 PHE 171 HE2 -0.17 -0.01 -0.04 -0.04 7.38 7.12 3i6rA1 PHE 171 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.18 3i6rA1 LEU 172 H 0.39 0.59 -0.17 -0.55 8.37 8.63 3i6rA1 LEU 172 HA 0.57 -0.02 0.48 -0.75 4.35 4.63 3i6rA1 LEU 172 HB2 0.02 -0.00 0.12 -0.04 1.64 1.73 3i6rA1 LEU 172 HB3 0.12 0.07 0.18 -0.04 1.64 1.96 3i6rA1 LEU 172 HG 0.03 -0.06 -0.00 -0.04 1.64 1.56 3i6rA1 LEU 172 HD13 -0.51 -0.03 0.02 -0.04 0.93 0.36 3i6rA1 LEU 172 HD23 0.03 0.05 -0.22 -0.04 0.89 0.71 3i6rA1 LYS 173 H 0.16 0.63 -0.08 -0.55 8.42 8.57 3i6rA1 LYS 173 HA 0.11 0.02 0.48 -0.75 4.32 4.17 3i6rA1 LYS 173 HB2 0.10 0.12 0.23 -0.04 1.87 2.27 3i6rA1 LYS 173 HB3 0.08 -0.07 0.04 -0.04 1.79 1.80 3i6rA1 LYS 173 HG2 0.08 -0.03 0.06 -0.04 1.46 1.52 3i6rA1 LYS 173 HG3 0.07 0.12 0.09 -0.04 1.46 1.69 3i6rA1 LYS 173 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3i6rA1 LYS 173 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 3i6rA1 LYS 173 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 3i6rA1 LYS 173 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 3i6rA1 PHE 174 H 0.26 0.57 -0.23 -0.55 8.34 8.39 3i6rA1 PHE 174 HA 0.14 0.02 0.56 -0.75 4.62 4.58 3i6rA1 PHE 174 HB2 0.02 0.00 0.09 -0.04 3.15 3.22 3i6rA1 PHE 174 HB3 -0.10 0.21 0.20 -0.04 3.06 3.33 3i6rA1 PHE 174 HD2 -0.10 0.03 -0.07 -0.04 7.28 7.11 3i6rA1 PHE 174 HE2 -0.28 -0.01 -0.04 -0.04 7.38 7.00 3i6rA1 PHE 174 HZ -0.42 -0.00 -0.03 -0.04 7.32 6.82 3i6rA1 CYS 175 H 0.25 0.57 0.01 -0.55 8.50 8.77 3i6rA1 CYS 175 HA 0.05 -0.07 0.44 -0.75 4.58 4.24 3i6rA1 CYS 175 HB2 0.31 0.15 0.19 -0.04 2.97 3.58 3i6rA1 CYS 175 HB3 0.18 -0.10 0.04 -0.04 2.97 3.05 3i6rA1 LEU 176 H 0.12 0.63 -0.22 -0.55 8.37 8.35 3i6rA1 LEU 176 HA 0.05 -0.04 0.36 -0.75 4.35 3.97 3i6rA1 LEU 176 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 3i6rA1 LEU 176 HB3 0.07 0.21 0.15 -0.04 1.64 2.02 3i6rA1 LEU 176 HG 0.10 -0.04 -0.09 -0.04 1.64 1.56 3i6rA1 LEU 176 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 3i6rA1 LEU 176 HD23 0.17 0.00 0.03 -0.04 0.89 1.05 3i6rA1 LYS 177 H -0.05 0.37 -0.37 -0.55 8.42 7.82 3i6rA1 LYS 177 HA -0.15 -0.03 0.46 -0.75 4.32 3.85 3i6rA1 LYS 177 HB2 -0.15 0.03 0.16 -0.04 1.87 1.88 3i6rA1 LYS 177 HB3 -0.37 0.12 0.22 -0.04 1.79 1.71 3i6rA1 LYS 177 HG2 -0.89 -0.00 -0.11 -0.04 1.46 0.42 3i6rA1 LYS 177 HG3 -0.30 -0.07 0.06 -0.04 1.46 1.11 3i6rA1 LYS 177 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.51 3i6rA1 LYS 177 HD3 -0.33 0.01 0.02 -0.04 1.68 1.34 3i6rA1 LYS 177 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.85 3i6rA1 LYS 177 HE3 -0.59 0.00 -0.02 -0.04 2.99 2.34 3i6rA1 TYR 178 H -0.11 0.30 -0.05 -0.55 8.29 7.88 3i6rA1 TYR 178 HA -0.13 0.13 0.59 -0.75 4.56 4.40 3i6rA1 TYR 178 HB2 -0.49 0.01 0.10 -0.04 3.06 2.64 3i6rA1 TYR 178 HB3 -0.21 -0.06 -0.04 -0.04 2.98 2.63 3i6rA1 TYR 178 HD2 -0.66 0.14 0.04 -0.04 7.15 6.62 3i6rA1 TYR 178 HE2 -0.18 -0.02 0.00 -0.04 6.85 6.61 3i6rA1 ILE 179 H 0.01 0.42 0.19 -0.55 8.25 8.32 3i6rA1 ILE 179 HA 0.03 0.03 0.43 -0.75 4.18 3.91 3i6rA1 ILE 179 HB 0.04 0.07 0.08 -0.04 1.89 2.04 3i6rA1 ILE 179 HG12 0.00 -0.00 0.12 -0.04 1.49 1.56 3i6rA1 ILE 179 HG13 0.04 -0.01 0.03 -0.04 1.21 1.22 3i6rA1 ILE 179 HG23 0.02 0.02 -0.00 -0.04 0.93 0.93 3i6rA1 ILE 179 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 3i6rA1 ASP 180 H 0.02 0.09 0.18 -0.55 8.40 8.14 3i6rA1 ASP 180 HA 0.00 0.12 0.61 -0.75 4.63 4.62 3i6rA1 ASP 180 HB2 -0.00 0.14 0.19 -0.04 2.71 2.99 3i6rA1 ASP 180 HB3 -0.00 -0.00 0.18 -0.04 2.70 2.84 3i6rA1 GLY 181 H -0.04 0.22 0.23 -0.55 8.43 8.28 3i6rA1 GLY 181 HA2 0.02 0.17 0.32 -0.51 4.01 4.01 3i6rA1 GLY 181 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 3i6rA1 GLU 182 H -0.09 0.12 0.01 -0.55 8.60 8.10 3i6rA1 GLU 182 HA -0.03 0.09 0.44 -0.75 4.29 4.04 3i6rA1 GLU 182 HB2 -0.11 -0.06 0.13 -0.04 2.09 2.00 3i6rA1 GLU 182 HB3 -0.06 0.03 0.04 -0.04 1.99 1.96 3i6rA1 GLU 182 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 3i6rA1 GLU 182 HG3 -0.05 -0.00 0.08 -0.04 2.34 2.32 3i6rA1 ILE 183 H -0.01 0.06 -0.36 -0.55 8.25 7.40 3i6rA1 ILE 183 HA 0.01 0.08 0.52 -0.75 4.18 4.04 3i6rA1 ILE 183 HB 0.01 0.10 0.08 -0.04 1.89 2.03 3i6rA1 ILE 183 HG12 -0.01 -0.11 0.00 -0.04 1.49 1.33 3i6rA1 ILE 183 HG13 0.00 0.04 0.04 -0.04 1.21 1.24 3i6rA1 ILE 183 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 3i6rA1 ILE 183 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 3i6rA1 CYS 184 H 0.05 0.49 -0.18 -0.55 8.50 8.31 3i6rA1 CYS 184 HA 0.05 0.03 0.38 -0.75 4.58 4.28 3i6rA1 CYS 184 HB2 0.14 0.11 0.14 -0.04 2.97 3.32 3i6rA1 CYS 184 HB3 0.33 -0.04 -0.06 -0.04 2.97 3.16 3i6rA1 HIS 185 H 0.16 0.57 -0.04 -0.55 8.41 8.56 3i6rA1 HIS 185 HA 0.06 0.01 0.33 -0.75 4.63 4.28 3i6rA1 HIS 185 HB2 -0.07 0.05 0.11 -0.04 3.26 3.32 3i6rA1 HIS 185 HB3 -0.06 0.08 0.13 -0.04 3.20 3.32 3i6rA1 HIS 185 HD2 -0.13 -0.03 -0.08 -0.04 6.97 6.69 3i6rA1 HIS 185 HE1 -2.64 -0.08 0.00 -0.04 7.75 4.99 3i6rA1 ASP 186 H 0.09 0.47 -0.26 -0.55 8.40 8.15 3i6rA1 ASP 186 HA 0.02 -0.02 0.34 -0.75 4.63 4.21 3i6rA1 ASP 186 HB2 0.02 0.12 0.13 -0.04 2.71 2.94 3i6rA1 ASP 186 HB3 0.02 -0.02 0.01 -0.04 2.70 2.66 3i6rA1 LEU 187 H -0.02 0.50 -0.18 -0.55 8.37 8.13 3i6rA1 LEU 187 HA -0.05 0.02 0.50 -0.75 4.35 4.07 3i6rA1 LEU 187 HB2 -0.08 0.02 0.13 -0.04 1.64 1.67 3i6rA1 LEU 187 HB3 -0.24 0.16 0.21 -0.04 1.64 1.72 3i6rA1 LEU 187 HG -0.30 -0.04 -0.22 -0.04 1.64 1.04 3i6rA1 LEU 187 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 3i6rA1 LEU 187 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.68 3i6rA1 PHE 188 H -0.02 0.61 -0.07 -0.55 8.34 8.30 3i6rA1 PHE 188 HA -0.00 0.03 0.57 -0.75 4.62 4.47 3i6rA1 PHE 188 HB2 -0.07 0.10 0.10 -0.04 3.15 3.24 3i6rA1 PHE 188 HB3 -0.03 -0.05 -0.00 -0.04 3.06 2.94 3i6rA1 PHE 188 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 3i6rA1 PHE 188 HE2 0.22 -0.00 -0.03 -0.04 7.38 7.53 3i6rA1 PHE 188 HZ 0.55 -0.00 -0.12 -0.04 7.32 7.71 3i6rA1 LEU 189 H -0.03 0.70 -0.00 -0.55 8.37 8.49 3i6rA1 LEU 189 HA -0.01 -0.01 0.49 -0.75 4.35 4.06 3i6rA1 LEU 189 HB2 -0.03 0.13 0.14 -0.04 1.64 1.84 3i6rA1 LEU 189 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.46 3i6rA1 LEU 189 HG -0.40 0.22 -0.01 -0.04 1.64 1.41 3i6rA1 LEU 189 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 3i6rA1 LEU 189 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 3i6rA1 LEU 190 H 0.02 0.47 -0.38 -0.55 8.37 7.93 3i6rA1 LEU 190 HA 0.09 0.02 0.42 -0.75 4.35 4.12 3i6rA1 LEU 190 HB2 0.05 -0.01 0.11 -0.04 1.64 1.75 3i6rA1 LEU 190 HB3 0.02 0.14 0.25 -0.04 1.64 2.01 3i6rA1 LEU 190 HG 0.09 0.00 -0.23 -0.04 1.64 1.46 3i6rA1 LEU 190 HD13 0.22 -0.02 0.02 -0.04 0.93 1.11 3i6rA1 LEU 190 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3i6rA1 LEU 191 H 0.03 0.53 -0.04 -0.55 8.37 8.35 3i6rA1 LEU 191 HA 0.08 0.07 0.47 -0.75 4.35 4.22 3i6rA1 LEU 191 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 3i6rA1 LEU 191 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 3i6rA1 LEU 191 HG -0.05 0.19 0.07 -0.04 1.64 1.81 3i6rA1 LEU 191 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3i6rA1 LEU 191 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3i6rA1 GLY 192 H 0.05 0.51 -0.31 -0.55 8.43 8.12 3i6rA1 GLY 192 HA2 0.02 -0.04 0.44 -0.51 4.01 3.92 3i6rA1 GLY 192 HA3 0.02 0.07 0.28 -0.51 4.01 3.86 3i6rA1 LYS 193 H 0.02 0.39 -0.25 -0.55 8.42 8.03 3i6rA1 LYS 193 HA -0.09 0.04 0.44 -0.75 4.32 3.96 3i6rA1 LYS 193 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 3i6rA1 LYS 193 HB3 -0.08 0.12 0.13 -0.04 1.79 1.91 3i6rA1 LYS 193 HG2 -0.50 0.00 -0.09 -0.04 1.46 0.82 3i6rA1 LYS 193 HG3 -0.16 0.11 0.14 -0.04 1.46 1.51 3i6rA1 LYS 193 HD2 -0.06 -0.07 0.01 -0.04 1.69 1.53 3i6rA1 LYS 193 HD3 -0.06 -0.01 -0.00 -0.04 1.68 1.56 3i6rA1 LYS 193 HE2 -0.31 0.02 -0.02 -0.04 2.99 2.64 3i6rA1 LYS 193 HE3 -0.11 0.00 0.02 -0.04 2.99 2.87 3i6rA1 TYR 194 H 0.12 0.30 -0.40 -0.55 8.29 7.77 3i6rA1 TYR 194 HA 0.01 0.12 0.64 -0.75 4.56 4.58 3i6rA1 TYR 194 HB2 -0.00 0.06 0.12 -0.04 3.06 3.19 3i6rA1 TYR 194 HB3 -0.00 -0.04 0.11 -0.04 2.98 3.01 3i6rA1 TYR 194 HD2 -0.00 0.17 0.05 -0.04 7.15 7.33 3i6rA1 TYR 194 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 3i6rA1 ASN 195 H 0.04 0.21 -0.75 -0.55 8.53 7.48 3i6rA1 ASN 195 HA 0.05 -0.01 0.33 -0.75 4.76 4.38 3i6rA1 ASN 195 HB2 0.04 0.02 -0.26 -0.04 2.88 2.64 3i6rA1 ASN 195 HB3 0.05 0.16 -0.04 -0.04 2.79 2.92 3i6rA1 ASN 195 HD21 0.19 -0.04 0.02 -0.04 7.03 7.15 3i6rA1 ASN 195 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 3i6rA1 ILE 196 H 0.05 0.36 -0.19 -0.55 8.25 7.92 3i6rA1 ILE 196 HA -0.01 0.28 1.05 -0.75 4.18 4.74 3i6rA1 ILE 196 HB 0.04 -0.05 0.13 -0.04 1.89 1.97 3i6rA1 ILE 196 HG12 0.05 0.08 -0.07 -0.04 1.49 1.51 3i6rA1 ILE 196 HG13 0.12 -0.06 -0.23 -0.04 1.21 1.01 3i6rA1 ILE 196 HG23 0.05 0.02 -0.14 -0.04 0.93 0.82 3i6rA1 ILE 196 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 3i6rA1 LEU 197 H -0.04 0.03 -0.21 -0.55 8.37 7.60 3i6rA1 LEU 197 HA -0.40 0.09 0.70 -0.75 4.35 3.98 3i6rA1 LEU 197 HB2 -0.05 -0.01 -0.05 -0.04 1.64 1.49 3i6rA1 LEU 197 HB3 -0.19 0.08 -0.00 -0.04 1.64 1.49 3i6rA1 LEU 197 HG -0.07 -0.06 -0.35 -0.04 1.64 1.12 3i6rA1 LEU 197 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 3i6rA1 LEU 197 HD23 -0.45 0.00 -0.13 -0.04 0.89 0.27 3i6rA1 PRO 198 HA -0.31 0.07 0.49 -0.51 4.44 4.19 3i6rA1 PRO 198 HB2 -1.22 0.06 -0.16 -0.04 2.28 0.92 3i6rA1 PRO 198 HB3 -0.49 -0.08 -0.04 -0.04 2.02 1.36 3i6rA1 PRO 198 HG2 -0.46 0.07 0.00 -0.04 2.03 1.61 3i6rA1 PRO 198 HG3 -0.47 -0.03 -0.09 -0.04 2.03 1.40 3i6rA1 PRO 198 HD2 -0.42 0.05 0.15 -0.04 3.68 3.43 3i6rA1 PRO 198 HD3 -0.59 0.16 0.14 -0.04 3.65 3.31 3i6rA1 TYR 199 H -0.13 0.08 0.12 -0.55 8.29 7.81 3i6rA1 TYR 199 HA 0.02 0.39 0.86 -0.75 4.56 5.07 3i6rA1 TYR 199 HB2 0.02 -0.10 0.04 -0.04 3.06 2.97 3i6rA1 TYR 199 HB3 0.03 0.08 -0.14 -0.04 2.98 2.91 3i6rA1 TYR 199 HD2 -0.01 0.03 -0.27 -0.04 7.15 6.86 3i6rA1 TYR 199 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 3i6rA1 ASP 200 H 0.20 0.81 0.20 -0.55 8.40 9.06 3i6rA1 ASP 200 HA 0.21 0.01 0.78 -0.75 4.63 4.87 3i6rA1 ASP 200 HB2 0.12 0.03 -0.05 -0.04 2.71 2.77 3i6rA1 ASP 200 HB3 0.07 0.06 -0.17 -0.04 2.70 2.62 3i6rA1 THR 201 H 0.12 0.16 -0.01 -0.55 8.28 8.01 3i6rA1 THR 201 HA 0.06 0.27 0.71 -0.75 4.39 4.67 3i6rA1 THR 201 HB 0.06 0.01 0.12 -0.04 4.32 4.47 3i6rA1 THR 201 HG23 0.14 0.00 -0.13 -0.04 1.22 1.19 3i6rA1 SER 202 H 0.04 -0.01 -0.35 -0.55 8.46 7.60 3i6rA1 SER 202 HA 0.01 0.03 0.40 -0.75 4.49 4.18 3i6rA1 SER 202 HB2 -0.01 0.05 0.03 -0.04 3.95 3.97 3i6rA1 SER 202 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.86 3i6rA1 ASN 203 H 0.00 0.06 0.14 -0.55 8.53 8.19 3i6rA1 ASN 203 HA 0.01 0.10 0.59 -0.75 4.76 4.71 3i6rA1 ASN 203 HB2 -0.01 -0.08 0.13 -0.04 2.88 2.88 3i6rA1 ASN 203 HB3 -0.01 0.09 -0.04 -0.04 2.79 2.79 3i6rA1 ASN 203 HD21 0.00 0.01 0.03 -0.04 7.03 7.02 3i6rA1 ASN 203 HD22 -0.00 -0.05 0.04 -0.04 7.74 7.69 3i6rA1 ASP 204 H -0.00 0.16 0.11 -0.55 8.40 8.13 3i6rA1 ASP 204 HA 0.01 0.03 0.59 -0.75 4.63 4.50 3i6rA1 ASP 204 HB2 -0.00 0.03 0.04 -0.04 2.71 2.74 3i6rA1 ASP 204 HB3 0.01 0.08 0.01 -0.04 2.70 2.77 3i6rA1 SER 205 H 0.01 0.10 0.13 -0.55 8.46 8.15 3i6rA1 SER 205 HA -0.04 0.05 0.45 -0.75 4.49 4.20 3i6rA1 SER 205 HB2 0.03 0.07 0.12 -0.04 3.95 4.13 3i6rA1 SER 205 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 3i6rA1 ILE 206 H -0.20 0.17 0.22 -0.55 8.25 7.89 3i6rA1 ILE 206 HA -0.14 0.19 0.48 -0.75 4.18 3.96 3i6rA1 ILE 206 HB -0.25 0.02 0.14 -0.04 1.89 1.76 3i6rA1 ILE 206 HG12 -0.46 -0.03 0.12 -0.04 1.49 1.08 3i6rA1 ILE 206 HG13 -1.14 0.01 -0.09 -0.04 1.21 -0.04 3i6rA1 ILE 206 HG23 -0.13 0.03 0.07 -0.04 0.93 0.86 3i6rA1 ILE 206 HD13 -0.29 0.01 0.01 -0.04 0.88 0.56 3i6rA1 TYR 207 H -0.19 0.04 -0.29 -0.55 8.29 7.29 3i6rA1 TYR 207 HA -0.14 0.15 0.70 -0.75 4.56 4.52 3i6rA1 TYR 207 HB2 -0.09 -0.03 0.04 -0.04 3.06 2.94 3i6rA1 TYR 207 HB3 -0.19 0.20 0.30 -0.04 2.98 3.24 3i6rA1 TYR 207 HD2 -0.30 -0.02 0.02 -0.04 7.15 6.82 3i6rA1 TYR 207 HE2 -0.10 -0.01 -0.00 -0.04 6.85 6.69 3i6rA1 ALA 208 H -0.02 0.41 -0.48 -0.55 8.40 7.77 3i6rA1 ALA 208 HA -0.01 0.09 0.87 -0.75 4.34 4.54 3i6rA1 ALA 208 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3i6rA1 CYS 209 H -0.03 0.09 -0.18 -0.55 8.50 7.83 3i6rA1 CYS 209 HA -0.00 0.20 0.44 -0.75 4.58 4.46 3i6rA1 CYS 209 HB2 -0.02 -0.05 0.05 -0.04 2.97 2.90 3i6rA1 CYS 209 HB3 -0.01 0.02 -0.03 -0.04 2.97 2.91 3i6rA1 THR 210 H 0.04 0.54 0.22 -0.55 8.28 8.54 3i6rA1 THR 210 HA -0.02 0.06 0.25 -0.75 4.39 3.93 3i6rA1 THR 210 HB -0.10 0.11 -0.05 -0.04 4.32 4.25 3i6rA1 THR 210 HG23 -0.16 0.00 -0.25 -0.04 1.22 0.77 3i6rA1 ASN 211 H 0.00 0.30 0.17 -0.55 8.53 8.46 3i6rA1 ASN 211 HA 0.23 0.16 0.83 -0.75 4.76 5.22 3i6rA1 ASN 211 HB2 -0.02 0.20 -0.06 -0.04 2.88 2.96 3i6rA1 ASN 211 HB3 0.01 -0.05 -0.30 -0.04 2.79 2.41 3i6rA1 ASN 211 HD21 -0.07 -0.07 -0.10 -0.04 7.03 6.76 3i6rA1 ASN 211 HD22 -0.08 0.40 -0.18 -0.04 7.74 7.84 3i6rA1 ILE 212 H 0.12 0.62 0.16 -0.55 8.25 8.60 3i6rA1 ILE 212 HA -0.02 0.14 0.72 -0.75 4.18 4.26 3i6rA1 ILE 212 HB 0.22 -0.06 0.02 -0.04 1.89 2.03 3i6rA1 ILE 212 HG12 -0.14 0.04 0.02 -0.04 1.49 1.36 3i6rA1 ILE 212 HG13 -0.06 0.04 -0.42 -0.04 1.21 0.73 3i6rA1 ILE 212 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 3i6rA1 ILE 212 HD13 -0.35 -0.03 -0.24 -0.04 0.88 0.22 3i6rA1 LYS 213 H -0.05 0.18 0.08 -0.55 8.42 8.08 3i6rA1 LYS 213 HA -0.16 0.08 0.31 -0.75 4.32 3.80 3i6rA1 LYS 213 HB2 0.02 0.12 0.13 -0.04 1.87 2.09 3i6rA1 LYS 213 HB3 0.01 -0.12 0.26 -0.04 1.79 1.91 3i6rA1 LYS 213 HG2 -0.02 0.04 0.11 -0.04 1.46 1.55 3i6rA1 LYS 213 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 3i6rA1 LYS 213 HD2 0.05 -0.06 0.05 -0.04 1.69 1.68 3i6rA1 LYS 213 HD3 0.04 -0.04 0.06 -0.04 1.68 1.70 3i6rA1 LYS 213 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 3i6rA1 LYS 213 HE3 0.02 -0.02 0.03 -0.04 2.99 2.99 3i6rA1 HIS 214 H 0.05 0.14 0.13 -0.55 8.41 8.18 3i6rA1 HIS 214 HA -0.04 0.17 0.61 -0.75 4.63 4.61 3i6rA1 HIS 214 HB2 -0.05 0.01 0.14 -0.04 3.26 3.32 3i6rA1 HIS 214 HB3 -0.05 0.02 0.17 -0.04 3.20 3.30 3i6rA1 HIS 214 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 3i6rA1 HIS 214 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 3i6rA1 LEU 215 H -0.03 0.48 -0.67 -0.55 8.37 7.61 3i6rA1 LEU 215 HA -0.14 0.11 0.82 -0.75 4.35 4.39 3i6rA1 LEU 215 HB2 -0.07 -0.00 0.01 -0.04 1.64 1.54 3i6rA1 LEU 215 HB3 -0.02 0.21 0.17 -0.04 1.64 1.96 3i6rA1 LEU 215 HG -0.66 0.00 -0.33 -0.04 1.64 0.61 3i6rA1 LEU 215 HD13 -0.16 0.01 -0.06 -0.04 0.93 0.68 3i6rA1 LEU 215 HD23 0.14 -0.03 -0.16 -0.04 0.89 0.80 3i6rA1 ASP 216 H -0.25 0.20 0.07 -0.55 8.40 7.88 3i6rA1 ASP 216 HA -0.11 0.18 0.83 -0.75 4.63 4.78 3i6rA1 ASP 216 HB2 -0.11 0.00 0.06 -0.04 2.71 2.62 3i6rA1 ASP 216 HB3 -0.07 0.04 -0.13 -0.04 2.70 2.50 3i6rA1 PHE 217 H 0.10 0.73 0.34 -0.55 8.34 8.96 3i6rA1 PHE 217 HA -0.05 0.15 0.81 -0.75 4.62 4.78 3i6rA1 PHE 217 HB2 -0.09 0.01 -0.01 -0.04 3.15 3.02 3i6rA1 PHE 217 HB3 -0.04 0.16 -0.01 -0.04 3.06 3.13 3i6rA1 PHE 217 HD2 -0.13 0.04 -0.26 -0.04 7.28 6.88 3i6rA1 PHE 217 HE2 -0.65 -0.05 -0.25 -0.04 7.38 6.39 3i6rA1 PHE 217 HZ -0.32 -0.05 -0.26 -0.04 7.32 6.64 3i6rA1 ILE 218 H 0.02 0.26 0.20 -0.55 8.25 8.18 3i6rA1 ILE 218 HA -0.01 0.05 0.39 -0.75 4.18 3.86 3i6rA1 ILE 218 HB -0.04 -0.04 0.07 -0.04 1.89 1.84 3i6rA1 ILE 218 HG12 -0.17 0.08 0.11 -0.04 1.49 1.47 3i6rA1 ILE 218 HG13 -0.02 -0.08 -0.08 -0.04 1.21 1.00 3i6rA1 ILE 218 HG23 -0.08 0.04 0.03 -0.04 0.93 0.87 3i6rA1 ILE 218 HD13 -0.20 0.03 -0.08 -0.04 0.88 0.59 3i6rA1 ASN 219 H 0.12 0.14 -0.18 -0.55 8.53 8.07 3i6rA1 ASN 219 HA 0.02 0.31 0.36 -0.75 4.76 4.69 3i6rA1 ASN 219 HB2 0.10 -0.01 0.14 -0.04 2.88 3.07 3i6rA1 ASN 219 HB3 0.06 0.09 -0.15 -0.04 2.79 2.75 3i6rA1 ASN 219 HD21 0.11 0.13 -0.19 -0.04 7.03 7.03 3i6rA1 ASN 219 HD22 0.06 0.02 -0.18 -0.04 7.74 7.61 3i6rA1 PRO 220 HA -0.24 0.13 0.43 -0.51 4.44 4.26 3i6rA1 PRO 220 HB2 -0.65 -0.10 0.12 -0.04 2.28 1.60 3i6rA1 PRO 220 HB3 -0.30 0.19 0.08 -0.04 2.02 1.95 3i6rA1 PRO 220 HG2 -1.03 -0.08 -0.05 -0.04 2.03 0.83 3i6rA1 PRO 220 HG3 -0.26 0.07 0.05 -0.04 2.03 1.85 3i6rA1 PRO 220 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 3i6rA1 PRO 220 HD3 -0.06 0.47 0.22 -0.04 3.65 4.24 3i6rA1 PHE 221 H 0.13 0.15 -0.48 -0.55 8.34 7.59 3i6rA1 PHE 221 HA 0.10 0.33 1.13 -0.75 4.62 5.42 3i6rA1 PHE 221 HB2 0.03 0.06 0.03 -0.04 3.15 3.23 3i6rA1 PHE 221 HB3 0.15 -0.04 -0.09 -0.04 3.06 3.04 3i6rA1 PHE 221 HD2 0.01 0.02 -0.14 -0.04 7.28 7.13 3i6rA1 PHE 221 HE2 -0.00 -0.02 -0.17 -0.04 7.38 7.14 3i6rA1 PHE 221 HZ -0.00 -0.02 -0.14 -0.04 7.32 7.12 3i6rA1 GLY 222 H 0.04 0.59 0.37 -0.55 8.43 8.88 3i6rA1 GLY 222 HA2 -0.20 0.14 0.81 -0.51 4.01 4.25 3i6rA1 GLY 222 HA3 -1.63 0.03 0.28 -0.51 4.01 2.19 3i6rA1 VAL 223 H -0.67 0.53 0.34 -0.55 8.24 7.90 3i6rA1 VAL 223 HA -0.61 0.14 0.97 -0.75 4.13 3.89 3i6rA1 VAL 223 HB -0.59 -0.06 0.15 -0.04 2.12 1.58 3i6rA1 VAL 223 HG13 -0.92 0.06 -0.00 -0.04 0.97 0.07 3i6rA1 VAL 223 HG23 -1.51 0.02 -0.05 -0.04 0.95 -0.63 3i6rA1 ALA 224 H -0.19 0.23 0.01 -0.55 8.40 7.91 3i6rA1 ALA 224 HA 0.00 0.08 0.29 -0.75 4.34 3.96 3i6rA1 ALA 224 HB3 0.13 -0.02 -0.11 -0.04 1.41 1.37 3i6rA1 ALA 225 H 0.13 0.05 0.01 -0.55 8.40 8.05 3i6rA1 ALA 225 HA 0.11 0.50 0.44 -0.75 4.34 4.63 3i6rA1 ALA 225 HB3 0.13 -0.02 -0.17 -0.04 1.41 1.31 3i6rA1 GLY 226 H 0.14 0.75 0.22 -0.55 8.43 9.00 3i6rA1 GLY 226 HA2 0.15 0.00 0.34 -0.51 4.01 3.99 3i6rA1 GLY 226 HA3 0.24 0.08 0.60 -0.51 4.01 4.42 3i6rA1 PHE 227 H 0.25 0.24 -0.24 -0.55 8.34 8.04 3i6rA1 PHE 227 HA 0.00 0.12 0.56 -0.75 4.62 4.55 3i6rA1 PHE 227 HB2 -0.44 0.14 -0.05 -0.04 3.15 2.75 3i6rA1 PHE 227 HB3 -0.19 -0.03 0.00 -0.04 3.06 2.80 3i6rA1 PHE 227 HD2 -0.96 -0.04 -0.16 -0.04 7.28 6.07 3i6rA1 PHE 227 HE2 -0.25 0.01 -0.08 -0.04 7.38 7.03 3i6rA1 PHE 227 HZ -0.14 0.02 -0.12 -0.04 7.32 7.04 3i6rA1 ASP 228 H 0.16 0.22 -0.06 -0.55 8.40 8.16 3i6rA1 ASP 228 HA 0.10 0.25 0.84 -0.75 4.63 5.07 3i6rA1 ASP 228 HB2 0.09 0.14 -0.09 -0.04 2.71 2.81 3i6rA1 ASP 228 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 3i6rA1 LYS 229 H 0.08 0.36 -0.40 -0.55 8.42 7.90 3i6rA1 LYS 229 HA 0.05 0.07 0.26 -0.75 4.32 3.94 3i6rA1 LYS 229 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.83 3i6rA1 LYS 229 HB3 0.04 0.12 -0.04 -0.04 1.79 1.88 3i6rA1 LYS 229 HG2 0.09 -0.05 -0.24 -0.04 1.46 1.21 3i6rA1 LYS 229 HG3 0.08 -0.07 -0.23 -0.04 1.46 1.20 3i6rA1 LYS 229 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 3i6rA1 LYS 229 HD3 0.06 0.35 -0.01 -0.04 1.68 2.04 3i6rA1 LYS 229 HE2 0.05 0.20 0.08 -0.04 2.99 3.27 3i6rA1 LYS 229 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 3i6rA1 ASN 230 H 0.02 0.00 -0.46 -0.55 8.53 7.55 3i6rA1 ASN 230 HA 0.00 0.24 0.87 -0.75 4.76 5.12 3i6rA1 ASN 230 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 3i6rA1 ASN 230 HB3 0.01 0.08 0.07 -0.04 2.79 2.91 3i6rA1 ASN 230 HD21 0.02 0.07 -0.12 -0.04 7.03 6.96 3i6rA1 ASN 230 HD22 0.02 0.07 -0.08 -0.04 7.74 7.71 3i6rA1 GLY 231 H -0.01 0.30 -0.14 -0.55 8.43 8.03 3i6rA1 GLY 231 HA2 -0.07 -0.02 0.28 -0.51 4.01 3.69 3i6rA1 GLY 231 HA3 -0.06 0.18 0.35 -0.51 4.01 3.97 3i6rA1 VAL 232 H -0.02 -0.03 -0.16 -0.55 8.24 7.49 3i6rA1 VAL 232 HA -0.03 0.27 0.52 -0.75 4.13 4.14 3i6rA1 VAL 232 HB -0.02 0.09 0.06 -0.04 2.12 2.21 3i6rA1 VAL 232 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 3i6rA1 VAL 232 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 3i6rA1 CYS 233 H -0.05 -0.05 -0.32 -0.55 8.50 7.53 3i6rA1 CYS 233 HA -0.03 0.30 0.66 -0.75 4.58 4.76 3i6rA1 CYS 233 HB2 -0.01 0.07 -0.27 -0.04 2.97 2.72 3i6rA1 CYS 233 HB3 -0.01 -0.07 -0.03 -0.04 2.97 2.83 3i6rA1 ILE 234 H -0.10 0.27 -0.14 -0.55 8.25 7.73 3i6rA1 ILE 234 HA -0.17 0.03 0.43 -0.75 4.18 3.72 3i6rA1 ILE 234 HB -0.53 0.10 0.03 -0.04 1.89 1.45 3i6rA1 ILE 234 HG12 -0.27 -0.03 -0.02 -0.04 1.49 1.13 3i6rA1 ILE 234 HG13 -0.18 -0.27 -0.07 -0.04 1.21 0.65 3i6rA1 ILE 234 HG23 -0.80 0.03 -0.11 -0.04 0.93 0.01 3i6rA1 ILE 234 HD13 -0.33 0.05 0.00 -0.04 0.88 0.57 3i6rA1 ASP 235 H 0.03 0.16 -0.12 -0.55 8.40 7.91 3i6rA1 ASP 235 HA 0.11 0.13 0.20 -0.75 4.63 4.32 3i6rA1 ASP 235 HB2 0.04 0.04 -0.02 -0.04 2.71 2.73 3i6rA1 ASP 235 HB3 0.04 0.06 -0.01 -0.04 2.70 2.75 3i6rA1 SER 236 H 0.00 0.07 -0.35 -0.55 8.46 7.64 3i6rA1 SER 236 HA 0.05 0.13 0.24 -0.75 4.49 4.15 3i6rA1 SER 236 HB2 0.01 -0.05 0.04 -0.04 3.95 3.91 3i6rA1 SER 236 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.87 3i6rA1 ILE 237 H -0.02 0.37 -0.15 -0.55 8.25 7.90 3i6rA1 ILE 237 HA 0.02 0.03 0.36 -0.75 4.18 3.84 3i6rA1 ILE 237 HB -0.11 0.04 0.04 -0.04 1.89 1.81 3i6rA1 ILE 237 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 3i6rA1 ILE 237 HG13 -0.01 0.18 0.08 -0.04 1.21 1.41 3i6rA1 ILE 237 HG23 -0.34 -0.02 -0.11 -0.04 0.93 0.42 3i6rA1 ILE 237 HD13 0.02 -0.05 -0.13 -0.04 0.88 0.67 3i6rA1 LEU 238 H -0.03 0.49 -0.21 -0.55 8.37 8.08 3i6rA1 LEU 238 HA 0.16 -0.04 0.40 -0.75 4.35 4.12 3i6rA1 LEU 238 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 3i6rA1 LEU 238 HB3 -0.03 0.13 -0.04 -0.04 1.64 1.65 3i6rA1 LEU 238 HG -0.07 -0.09 -0.05 -0.04 1.64 1.40 3i6rA1 LEU 238 HD13 0.03 0.00 -0.17 -0.04 0.93 0.75 3i6rA1 LEU 238 HD23 0.17 -0.00 -0.30 -0.04 0.89 0.72 3i6rA1 LYS 239 H -0.03 0.49 -0.15 -0.55 8.42 8.18 3i6rA1 LYS 239 HA -0.06 0.13 0.44 -0.75 4.32 4.08 3i6rA1 LYS 239 HB2 -0.10 0.07 0.06 -0.04 1.87 1.86 3i6rA1 LYS 239 HB3 -0.32 -0.11 0.08 -0.04 1.79 1.40 3i6rA1 LYS 239 HG2 -0.31 0.04 -0.05 -0.04 1.46 1.10 3i6rA1 LYS 239 HG3 -0.21 0.14 -0.01 -0.04 1.46 1.34 3i6rA1 LYS 239 HD2 -1.41 -0.03 -0.07 -0.04 1.69 0.14 3i6rA1 LYS 239 HD3 -0.45 -0.09 -0.09 -0.04 1.68 1.01 3i6rA1 LYS 239 HE2 -0.13 0.00 -0.22 -0.04 2.99 2.60 3i6rA1 LYS 239 HE3 -0.13 -0.00 -0.24 -0.04 2.99 2.58 3i6rA1 LEU 240 H 0.12 0.35 -0.58 -0.55 8.37 7.71 3i6rA1 LEU 240 HA 0.16 0.11 0.71 -0.75 4.35 4.58 3i6rA1 LEU 240 HB2 0.27 0.21 0.10 -0.04 1.64 2.17 3i6rA1 LEU 240 HB3 0.09 -0.13 0.11 -0.04 1.64 1.67 3i6rA1 LEU 240 HG 0.09 0.19 0.01 -0.04 1.64 1.89 3i6rA1 LEU 240 HD13 0.10 -0.06 -0.02 -0.04 0.93 0.92 3i6rA1 LEU 240 HD23 0.11 0.05 0.08 -0.04 0.89 1.09 3i6rA1 GLY 241 H 0.06 0.54 -0.18 -0.55 8.43 8.30 3i6rA1 GLY 241 HA2 0.03 0.15 0.22 -0.51 4.01 3.89 3i6rA1 GLY 241 HA3 -0.12 0.00 0.67 -0.51 4.01 4.05 3i6rA1 PHE 242 H 0.16 0.31 0.18 -0.55 8.34 8.43 3i6rA1 PHE 242 HA 0.09 0.11 0.78 -0.75 4.62 4.84 3i6rA1 PHE 242 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 3i6rA1 PHE 242 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.06 3i6rA1 PHE 242 HD2 -0.05 0.23 -0.26 -0.04 7.28 7.15 3i6rA1 PHE 242 HE2 -0.13 -0.02 -0.17 -0.04 7.38 7.02 3i6rA1 PHE 242 HZ -0.17 -0.11 -0.17 -0.04 7.32 6.83 3i6rA1 SER 243 H 0.34 0.63 0.36 -0.55 8.46 9.24 3i6rA1 SER 243 HA 0.10 0.18 0.66 -0.75 4.49 4.68 3i6rA1 SER 243 HB2 0.28 -0.11 0.17 -0.04 3.95 4.25 3i6rA1 SER 243 HB3 0.19 -0.09 0.13 -0.04 3.93 4.12 3i6rA1 PHE 244 H 0.31 0.18 0.17 -0.55 8.34 8.45 3i6rA1 PHE 244 HA 0.16 0.33 0.71 -0.75 4.62 5.08 3i6rA1 PHE 244 HB2 0.27 0.04 0.02 -0.04 3.15 3.43 3i6rA1 PHE 244 HB3 0.39 0.07 -0.23 -0.04 3.06 3.25 3i6rA1 PHE 244 HD2 0.33 -0.00 -0.34 -0.04 7.28 7.22 3i6rA1 PHE 244 HE2 0.02 0.01 -0.38 -0.04 7.38 6.99 3i6rA1 PHE 244 HZ -0.12 -0.00 -0.40 -0.04 7.32 6.76 3i6rA1 ILE 245 H 0.15 0.62 0.35 -0.55 8.25 8.83 3i6rA1 ILE 245 HA -0.28 0.10 0.85 -0.75 4.18 4.09 3i6rA1 ILE 245 HB -0.18 0.04 -0.11 -0.04 1.89 1.60 3i6rA1 ILE 245 HG12 -0.13 -0.06 -0.31 -0.04 1.49 0.95 3i6rA1 ILE 245 HG13 -0.20 0.06 -0.04 -0.04 1.21 0.98 3i6rA1 ILE 245 HG23 -0.15 0.02 0.02 -0.04 0.93 0.78 3i6rA1 ILE 245 HD13 -0.17 -0.03 -0.10 -0.04 0.88 0.54 3i6rA1 GLU 246 H -0.09 0.60 0.02 -0.55 8.60 8.59 3i6rA1 GLU 246 HA -0.01 0.27 0.82 -0.75 4.29 4.62 3i6rA1 GLU 246 HB2 0.33 0.02 -0.19 -0.04 2.09 2.20 3i6rA1 GLU 246 HB3 0.11 -0.11 -0.05 -0.04 1.99 1.90 3i6rA1 GLU 246 HG2 0.12 0.01 -0.31 -0.04 2.34 2.12 3i6rA1 GLU 246 HG3 0.17 0.02 -0.40 -0.04 2.34 2.09 3i6rA1 ILE 247 H -0.07 0.51 0.06 -0.55 8.25 8.20 3i6rA1 ILE 247 HA -0.01 0.01 0.43 -0.75 4.18 3.85 3i6rA1 ILE 247 HB -0.04 -0.04 0.07 -0.04 1.89 1.85 3i6rA1 ILE 247 HG12 -0.08 0.22 0.05 -0.04 1.49 1.63 3i6rA1 ILE 247 HG13 -0.04 -0.10 -0.18 -0.04 1.21 0.84 3i6rA1 ILE 247 HG23 -0.11 -0.00 -0.01 -0.04 0.93 0.77 3i6rA1 ILE 247 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 3i6rA1 GLY 248 H 0.01 0.17 0.06 -0.55 8.43 8.12 3i6rA1 GLY 248 HA2 -0.00 0.27 0.13 -0.51 4.01 3.90 3i6rA1 GLY 248 HA3 -0.01 0.17 0.80 -0.51 4.01 4.46 3i6rA1 THR 249 H 0.08 0.02 0.01 -0.55 8.28 7.85 3i6rA1 THR 249 HA -0.05 0.24 0.31 -0.75 4.39 4.13 3i6rA1 THR 249 HB -0.25 -0.03 -0.01 -0.04 4.32 3.99 3i6rA1 THR 249 HG23 -0.60 0.03 -0.39 -0.04 1.22 0.21 3i6rA1 ILE 250 H -0.09 0.62 0.33 -0.55 8.25 8.56 3i6rA1 ILE 250 HA -0.06 0.18 0.92 -0.75 4.18 4.47 3i6rA1 ILE 250 HB -0.01 -0.04 -0.02 -0.04 1.89 1.78 3i6rA1 ILE 250 HG12 -0.03 0.25 0.12 -0.04 1.49 1.78 3i6rA1 ILE 250 HG13 -0.03 -0.07 -0.28 -0.04 1.21 0.79 3i6rA1 ILE 250 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 3i6rA1 ILE 250 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.70 3i6rA1 THR 251 H -0.02 0.14 0.12 -0.55 8.28 7.97 3i6rA1 THR 251 HA -0.04 0.38 0.83 -0.75 4.39 4.81 3i6rA1 THR 251 HB 0.00 -0.10 0.05 -0.04 4.32 4.23 3i6rA1 THR 251 HG23 -0.09 0.03 -0.39 -0.04 1.22 0.73 3i6rA1 PRO 252 HA 0.20 0.04 0.49 -0.51 4.44 4.66 3i6rA1 PRO 252 HB2 -0.07 0.01 0.09 -0.04 2.28 2.27 3i6rA1 PRO 252 HB3 -0.08 0.08 0.12 -0.04 2.02 2.09 3i6rA1 PRO 252 HG2 0.01 -0.04 0.19 -0.04 2.03 2.16 3i6rA1 PRO 252 HG3 0.12 0.22 0.18 -0.04 2.03 2.51 3i6rA1 PRO 252 HD2 0.01 0.02 0.28 -0.04 3.68 3.95 3i6rA1 PRO 252 HD3 0.02 0.38 0.28 -0.04 3.65 4.29 3i6rA1 ARG 253 H 0.00 0.15 -0.08 -0.55 8.46 7.98 3i6rA1 ARG 253 HA 0.01 0.15 0.93 -0.75 4.34 4.68 3i6rA1 ARG 253 HB2 -0.00 -0.06 0.07 -0.04 1.90 1.87 3i6rA1 ARG 253 HB3 -0.00 0.12 0.07 -0.04 1.80 1.94 3i6rA1 ARG 253 HG2 -0.05 0.08 -0.07 -0.04 1.67 1.59 3i6rA1 ARG 253 HG3 -0.07 -0.10 -0.10 -0.04 1.67 1.36 3i6rA1 ARG 253 HD2 -0.03 0.06 0.01 -0.04 3.22 3.21 3i6rA1 ARG 253 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.11 3i6rA1 GLY 254 H 0.02 0.14 0.10 -0.55 8.43 8.14 3i6rA1 GLY 254 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 3i6rA1 GLY 254 HA3 0.02 0.09 0.18 -0.51 4.01 3.80 3i6rA1 GLN 255 H 0.03 0.38 0.39 -0.55 8.47 8.73 3i6rA1 GLN 255 HA 0.03 0.15 0.94 -0.75 4.36 4.72 3i6rA1 GLN 255 HB2 0.07 0.15 0.06 -0.04 2.15 2.38 3i6rA1 GLN 255 HB3 0.05 -0.09 0.13 -0.04 2.02 2.07 3i6rA1 GLN 255 HG2 0.04 0.03 -0.21 -0.04 2.40 2.22 3i6rA1 GLN 255 HG3 0.05 0.08 -0.02 -0.04 2.39 2.46 3i6rA1 GLN 255 HE21 0.18 -0.03 0.00 -0.04 6.97 7.08 3i6rA1 GLN 255 HE22 0.13 0.23 -0.04 -0.04 7.69 7.97 3i6rA1 THR 256 H 0.02 0.16 0.16 -0.55 8.28 8.07 3i6rA1 THR 256 HA 0.02 0.04 0.57 -0.75 4.39 4.26 3i6rA1 THR 256 HB 0.01 0.06 0.02 -0.04 4.32 4.37 3i6rA1 THR 256 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 3i6rA1 GLY 257 H 0.03 -0.09 -0.14 -0.55 8.43 7.68 3i6rA1 GLY 257 HA2 0.03 0.18 0.28 -0.51 4.01 3.99 3i6rA1 GLY 257 HA3 0.02 0.11 0.57 -0.51 4.01 4.19 3i6rA1 ASN 258 H -0.02 0.44 0.21 -0.55 8.53 8.61 3i6rA1 ASN 258 HA -0.01 -0.01 0.42 -0.75 4.76 4.41 3i6rA1 ASN 258 HB2 -0.03 0.30 0.09 -0.04 2.88 3.20 3i6rA1 ASN 258 HB3 -0.01 -0.10 0.15 -0.04 2.79 2.79 3i6rA1 ASN 258 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.89 3i6rA1 ASN 258 HD22 -0.04 0.14 -0.01 -0.04 7.74 7.79 3i6rA1 ALA 259 H -0.00 0.05 0.12 -0.55 8.40 8.03 3i6rA1 ALA 259 HA -0.00 0.04 0.41 -0.75 4.34 4.03 3i6rA1 ALA 259 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 3i6rA1 LYS 260 H -0.01 0.09 0.16 -0.55 8.42 8.11 3i6rA1 LYS 260 HA -0.04 -0.03 0.51 -0.75 4.32 4.00 3i6rA1 LYS 260 HB2 -0.01 0.03 0.12 -0.04 1.87 1.96 3i6rA1 LYS 260 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.70 3i6rA1 LYS 260 HG2 -0.05 -0.10 0.01 -0.04 1.46 1.27 3i6rA1 LYS 260 HG3 -0.02 0.15 0.01 -0.04 1.46 1.56 3i6rA1 LYS 260 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 3i6rA1 LYS 260 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.55 3i6rA1 LYS 260 HE2 -0.03 -0.09 -0.01 -0.04 2.99 2.82 3i6rA1 LYS 260 HE3 -0.01 0.13 -0.00 -0.04 2.99 3.07 3i6rA1 PRO 261 HA -0.12 -0.07 0.44 -0.51 4.44 4.18 3i6rA1 PRO 261 HB2 -0.39 0.01 0.03 -0.04 2.28 1.89 3i6rA1 PRO 261 HB3 -0.08 -0.02 0.14 -0.04 2.02 2.02 3i6rA1 PRO 261 HG2 0.36 0.05 0.09 -0.04 2.03 2.49 3i6rA1 PRO 261 HG3 0.13 0.04 0.11 -0.04 2.03 2.26 3i6rA1 PRO 261 HD2 0.10 0.13 0.18 -0.04 3.68 4.05 3i6rA1 PRO 261 HD3 0.05 0.11 0.35 -0.04 3.65 4.13 3i6rA1 ARG 262 H -0.28 -0.07 0.19 -0.55 8.46 7.75 3i6rA1 ARG 262 HA -0.09 0.28 0.82 -0.75 4.34 4.60 3i6rA1 ARG 262 HB2 -0.07 -0.06 -0.13 -0.04 1.90 1.60 3i6rA1 ARG 262 HB3 -0.05 0.41 -0.26 -0.04 1.80 1.85 3i6rA1 ARG 262 HG2 -0.12 -0.16 -0.04 -0.04 1.67 1.31 3i6rA1 ARG 262 HG3 -0.10 -0.16 -0.20 -0.04 1.67 1.16 3i6rA1 ARG 262 HD2 -0.05 0.07 0.01 -0.04 3.22 3.21 3i6rA1 ARG 262 HD3 -0.04 0.18 -0.38 -0.04 3.22 2.94 3i6rA1 ILE 263 H -0.55 0.02 0.17 -0.55 8.25 7.34 3i6rA1 ILE 263 HA -0.25 0.32 0.91 -0.75 4.18 4.40 3i6rA1 ILE 263 HB -0.22 -0.19 0.14 -0.04 1.89 1.57 3i6rA1 ILE 263 HG12 -0.17 0.07 0.00 -0.04 1.49 1.36 3i6rA1 ILE 263 HG13 -0.19 -0.11 -0.31 -0.04 1.21 0.57 3i6rA1 ILE 263 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.65 3i6rA1 ILE 263 HD13 -0.17 -0.00 -0.05 -0.04 0.88 0.62 3i6rA1 PHE 264 H -0.10 0.75 0.27 -0.55 8.34 8.71 3i6rA1 PHE 264 HA -0.00 0.12 0.96 -0.75 4.62 4.94 3i6rA1 PHE 264 HB2 -0.31 -0.03 -0.01 -0.04 3.15 2.76 3i6rA1 PHE 264 HB3 0.01 0.09 -0.02 -0.04 3.06 3.10 3i6rA1 PHE 264 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.05 3i6rA1 PHE 264 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.26 3i6rA1 PHE 264 HZ -0.03 0.17 -0.10 -0.04 7.32 7.32 3i6rA1 ARG 265 H 0.23 0.20 0.18 -0.55 8.46 8.51 3i6rA1 ARG 265 HA 0.40 0.21 0.99 -0.75 4.34 5.18 3i6rA1 ARG 265 HB2 0.19 0.08 0.06 -0.04 1.90 2.19 3i6rA1 ARG 265 HB3 0.37 -0.02 -0.00 -0.04 1.80 2.11 3i6rA1 ARG 265 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.52 3i6rA1 ARG 265 HG3 0.07 -0.14 -0.22 -0.04 1.67 1.35 3i6rA1 ARG 265 HD2 -0.01 0.09 -0.04 -0.04 3.22 3.22 3i6rA1 ARG 265 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3i6rA1 ASP 266 H 0.41 0.69 0.22 -0.55 8.40 9.18 3i6rA1 ASP 266 HA 0.08 0.18 0.64 -0.75 4.63 4.78 3i6rA1 ASP 266 HB2 -0.52 0.09 -0.09 -0.04 2.71 2.15 3i6rA1 ASP 266 HB3 -0.27 -0.05 0.11 -0.04 2.70 2.45 3i6rA1 VAL 267 H 0.08 0.29 0.04 -0.55 8.24 8.09 3i6rA1 VAL 267 HA -0.02 0.07 0.36 -0.75 4.13 3.78 3i6rA1 VAL 267 HB 0.01 0.00 0.10 -0.04 2.12 2.19 3i6rA1 VAL 267 HG13 0.05 0.03 -0.02 -0.04 0.97 1.00 3i6rA1 VAL 267 HG23 0.16 0.03 0.02 -0.04 0.95 1.12 3i6rA1 GLU 268 H -0.07 0.07 -0.10 -0.55 8.60 7.95 3i6rA1 GLU 268 HA -0.10 0.13 0.30 -0.75 4.29 3.87 3i6rA1 GLU 268 HB2 -0.07 0.04 0.10 -0.04 2.09 2.12 3i6rA1 GLU 268 HB3 -0.10 -0.09 0.06 -0.04 1.99 1.82 3i6rA1 GLU 268 HG2 -0.07 0.01 -0.01 -0.04 2.34 2.23 3i6rA1 GLU 268 HG3 -0.09 0.01 -0.19 -0.04 2.34 2.03 3i6rA1 SER 269 H -0.16 0.05 -0.28 -0.55 8.46 7.52 3i6rA1 SER 269 HA -0.15 0.23 0.72 -0.75 4.49 4.54 3i6rA1 SER 269 HB2 -0.11 -0.03 0.06 -0.04 3.95 3.83 3i6rA1 SER 269 HB3 -0.14 0.01 -0.03 -0.04 3.93 3.73 3i6rA1 ARG 270 H -0.34 0.40 -0.43 -0.55 8.46 7.54 3i6rA1 ARG 270 HA -1.32 0.05 0.35 -0.75 4.34 2.66 3i6rA1 ARG 270 HB2 -0.54 -0.01 0.06 -0.04 1.90 1.37 3i6rA1 ARG 270 HB3 -0.79 -0.10 0.15 -0.04 1.80 1.01 3i6rA1 ARG 270 HG2 -0.60 0.09 0.08 -0.04 1.67 1.19 3i6rA1 ARG 270 HG3 -0.39 0.11 -0.12 -0.04 1.67 1.23 3i6rA1 ARG 270 HD2 -0.47 -0.05 -0.02 -0.04 3.22 2.65 3i6rA1 ARG 270 HD3 -0.30 0.06 -0.02 -0.04 3.22 2.93 3i6rA1 SER 271 H -0.03 0.44 0.06 -0.55 8.46 8.38 3i6rA1 SER 271 HA 0.26 0.08 0.94 -0.75 4.49 5.02 3i6rA1 SER 271 HB2 -0.00 -0.08 -0.11 -0.04 3.95 3.72 3i6rA1 SER 271 HB3 0.23 0.10 0.02 -0.04 3.93 4.24 3i6rA1 ILE 272 H 0.28 0.47 0.24 -0.55 8.25 8.69 3i6rA1 ILE 272 HA 0.33 0.31 1.06 -0.75 4.18 5.12 3i6rA1 ILE 272 HB 0.10 -0.15 0.01 -0.04 1.89 1.81 3i6rA1 ILE 272 HG12 0.16 0.08 -0.15 -0.04 1.49 1.55 3i6rA1 ILE 272 HG13 0.41 -0.13 -0.52 -0.04 1.21 0.94 3i6rA1 ILE 272 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 3i6rA1 ILE 272 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 3i6rA1 ILE 273 H -0.23 0.73 0.33 -0.55 8.25 8.53 3i6rA1 ILE 273 HA -0.11 0.31 0.74 -0.75 4.18 4.36 3i6rA1 ILE 273 HB -0.64 -0.04 -0.12 -0.04 1.89 1.04 3i6rA1 ILE 273 HG12 -0.14 0.07 -0.44 -0.04 1.49 0.94 3i6rA1 ILE 273 HG13 -0.11 0.03 -0.38 -0.04 1.21 0.71 3i6rA1 ILE 273 HG23 -0.90 0.01 -0.12 -0.04 0.93 -0.13 3i6rA1 ILE 273 HD13 -0.09 0.01 -0.38 -0.04 0.88 0.37 3i6rA1 ASN 274 H -0.09 0.50 0.26 -0.55 8.53 8.65 3i6rA1 ASN 274 HA -0.09 0.31 0.86 -0.75 4.76 5.08 3i6rA1 ASN 274 HB2 -0.12 0.04 0.21 -0.04 2.88 2.97 3i6rA1 ASN 274 HB3 -0.13 -0.06 -0.16 -0.04 2.79 2.41 3i6rA1 ASN 274 HD21 -0.10 -0.05 -0.03 -0.04 7.03 6.82 3i6rA1 ASN 274 HD22 -0.11 0.04 -0.05 -0.04 7.74 7.57 3i6rA1 SER 275 H -0.07 0.62 0.20 -0.55 8.46 8.66 3i6rA1 SER 275 HA -0.07 0.01 0.51 -0.75 4.49 4.18 3i6rA1 SER 275 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.94 3i6rA1 SER 275 HB3 -0.03 0.23 -0.03 -0.04 3.93 4.06 3i6rA1 CYS 276 H -0.08 0.09 0.04 -0.55 8.50 8.00 3i6rA1 CYS 276 HA -0.06 0.16 0.47 -0.75 4.58 4.41 3i6rA1 CYS 276 HB2 -0.04 -0.08 0.14 -0.04 2.97 2.95 3i6rA1 CYS 276 HB3 -0.01 0.01 0.01 -0.04 2.97 2.94 3i6rA1 GLY 277 H -0.13 0.05 -0.03 -0.55 8.43 7.77 3i6rA1 GLY 277 HA2 -0.23 0.21 0.25 -0.51 4.01 3.73 3i6rA1 GLY 277 HA3 -0.07 0.09 0.48 -0.51 4.01 4.00 3i6rA1 PHE 278 H -0.01 -0.01 -0.04 -0.55 8.34 7.72 3i6rA1 PHE 278 HA 0.01 0.02 0.20 -0.75 4.62 4.10 3i6rA1 PHE 278 HB2 0.01 0.10 -0.34 -0.04 3.15 2.88 3i6rA1 PHE 278 HB3 0.02 0.01 0.02 -0.04 3.06 3.06 3i6rA1 PHE 278 HD2 0.02 0.07 -0.08 -0.04 7.28 7.25 3i6rA1 PHE 278 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 3i6rA1 PHE 278 HZ 0.03 -0.06 -0.07 -0.04 7.32 7.19 3i6rA1 ASN 279 H 0.09 -0.02 -0.45 -0.55 8.53 7.60 3i6rA1 ASN 279 HA 0.06 0.16 0.36 -0.75 4.76 4.58 3i6rA1 ASN 279 HB2 0.03 0.04 -0.08 -0.04 2.88 2.83 3i6rA1 ASN 279 HB3 0.02 0.23 -0.14 -0.04 2.79 2.87 3i6rA1 ASN 279 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 3i6rA1 ASN 279 HD22 0.01 0.05 -0.12 -0.04 7.74 7.65 3i6rA1 ASN 280 H 0.04 0.48 0.33 -0.55 8.53 8.83 3i6rA1 ASN 280 HA 0.03 0.01 0.28 -0.75 4.76 4.33 3i6rA1 ASN 280 HB2 0.02 -0.06 0.08 -0.04 2.88 2.88 3i6rA1 ASN 280 HB3 0.03 0.34 -0.08 -0.04 2.79 3.04 3i6rA1 ASN 280 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 3i6rA1 ASN 280 HD22 0.06 0.37 -0.39 -0.04 7.74 7.74 3i6rA1 MET 281 H 0.02 0.17 0.08 -0.55 8.47 8.19 3i6rA1 MET 281 HA 0.02 0.12 0.43 -0.75 4.52 4.34 3i6rA1 MET 281 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 3i6rA1 MET 281 HB3 0.01 0.03 0.13 -0.04 2.03 2.16 3i6rA1 MET 281 HG2 0.02 0.02 -0.02 -0.04 2.63 2.61 3i6rA1 MET 281 HG3 0.02 -0.07 0.03 -0.04 2.56 2.50 3i6rA1 MET 281 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 3i6rA1 GLY 282 H 0.02 -0.02 -0.46 -0.55 8.43 7.43 3i6rA1 GLY 282 HA2 0.03 0.20 0.01 -0.51 4.01 3.74 3i6rA1 GLY 282 HA3 0.03 0.10 0.55 -0.51 4.01 4.18 3i6rA1 CYS 283 H 0.08 0.42 0.18 -0.55 8.50 8.64 3i6rA1 CYS 283 HA 0.04 -0.00 0.18 -0.75 4.58 4.04 3i6rA1 CYS 283 HB2 0.15 -0.00 0.04 -0.04 2.97 3.11 3i6rA1 CYS 283 HB3 0.23 0.04 0.14 -0.04 2.97 3.33 3i6rA1 ASP 284 H 0.10 0.17 -0.03 -0.55 8.40 8.09 3i6rA1 ASP 284 HA 0.04 0.12 0.34 -0.75 4.63 4.37 3i6rA1 ASP 284 HB2 0.06 -0.04 0.12 -0.04 2.71 2.81 3i6rA1 ASP 284 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 3i6rA1 LYS 285 H 0.03 0.14 -0.17 -0.55 8.42 7.86 3i6rA1 LYS 285 HA 0.01 0.08 0.44 -0.75 4.32 4.09 3i6rA1 LYS 285 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 3i6rA1 LYS 285 HB3 0.02 0.06 -0.01 -0.04 1.79 1.81 3i6rA1 LYS 285 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 3i6rA1 LYS 285 HG3 0.00 0.01 -0.23 -0.04 1.46 1.21 3i6rA1 LYS 285 HD2 0.00 -0.01 0.07 -0.04 1.69 1.72 3i6rA1 LYS 285 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3i6rA1 LYS 285 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3i6rA1 LYS 285 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.93 3i6rA1 VAL 286 H 0.01 0.48 -0.17 -0.55 8.24 8.01 3i6rA1 VAL 286 HA -0.01 0.13 0.43 -0.75 4.13 3.93 3i6rA1 VAL 286 HB 0.01 0.08 0.00 -0.04 2.12 2.16 3i6rA1 VAL 286 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 3i6rA1 VAL 286 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3i6rA1 THR 287 H 0.00 0.67 -0.14 -0.55 8.28 8.26 3i6rA1 THR 287 HA -0.03 -0.00 0.45 -0.75 4.39 4.04 3i6rA1 THR 287 HB -0.00 0.09 0.13 -0.04 4.32 4.50 3i6rA1 THR 287 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 3i6rA1 GLU 288 H -0.03 0.50 -0.14 -0.55 8.60 8.39 3i6rA1 GLU 288 HA -0.07 0.02 0.51 -0.75 4.29 3.99 3i6rA1 GLU 288 HB2 -0.02 0.01 0.16 -0.04 2.09 2.21 3i6rA1 GLU 288 HB3 -0.02 0.17 0.22 -0.04 1.99 2.33 3i6rA1 GLU 288 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 3i6rA1 GLU 288 HG3 -0.02 -0.01 -0.12 -0.04 2.34 2.15 3i6rA1 ASN 289 H -0.03 0.43 -0.14 -0.55 8.53 8.24 3i6rA1 ASN 289 HA -0.02 -0.01 0.48 -0.75 4.76 4.46 3i6rA1 ASN 289 HB2 -0.02 0.12 0.25 -0.04 2.88 3.18 3i6rA1 ASN 289 HB3 -0.02 0.15 0.08 -0.04 2.79 2.95 3i6rA1 ASN 289 HD21 -0.01 -0.17 -0.08 -0.04 7.03 6.73 3i6rA1 ASN 289 HD22 -0.01 0.43 0.06 -0.04 7.74 8.18 3i6rA1 LEU 290 H -0.05 0.59 -0.03 -0.55 8.37 8.33 3i6rA1 LEU 290 HA 0.04 -0.05 0.49 -0.75 4.35 4.08 3i6rA1 LEU 290 HB2 -0.03 -0.07 0.08 -0.04 1.64 1.58 3i6rA1 LEU 290 HB3 -0.06 0.09 0.15 -0.04 1.64 1.78 3i6rA1 LEU 290 HG 0.06 0.10 -0.10 -0.04 1.64 1.66 3i6rA1 LEU 290 HD13 0.08 -0.03 0.06 -0.04 0.93 1.00 3i6rA1 LEU 290 HD23 0.06 0.02 -0.14 -0.04 0.89 0.78 3i6rA1 ILE 291 H -0.20 0.65 -0.07 -0.55 8.25 8.08 3i6rA1 ILE 291 HA -0.29 0.07 0.48 -0.75 4.18 3.68 3i6rA1 ILE 291 HB -0.16 0.12 0.23 -0.04 1.89 2.03 3i6rA1 ILE 291 HG12 -0.96 -0.01 0.06 -0.04 1.49 0.54 3i6rA1 ILE 291 HG13 -0.89 0.10 0.10 -0.04 1.21 0.48 3i6rA1 ILE 291 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 3i6rA1 ILE 291 HD13 -0.19 -0.03 -0.04 -0.04 0.88 0.58 3i6rA1 LEU 292 H -0.04 0.51 -0.17 -0.55 8.37 8.12 3i6rA1 LEU 292 HA -0.00 -0.01 0.43 -0.75 4.35 4.02 3i6rA1 LEU 292 HB2 -0.00 0.15 0.20 -0.04 1.64 1.94 3i6rA1 LEU 292 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.59 3i6rA1 LEU 292 HG -0.02 0.17 0.11 -0.04 1.64 1.87 3i6rA1 LEU 292 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 3i6rA1 LEU 292 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 3i6rA1 PHE 293 H 0.10 0.56 -0.05 -0.55 8.34 8.40 3i6rA1 PHE 293 HA -0.06 -0.04 0.55 -0.75 4.62 4.31 3i6rA1 PHE 293 HB2 -0.07 -0.11 0.12 -0.04 3.15 3.05 3i6rA1 PHE 293 HB3 -0.09 0.16 0.23 -0.04 3.06 3.32 3i6rA1 PHE 293 HD2 -0.08 0.02 -0.03 -0.04 7.28 7.14 3i6rA1 PHE 293 HE2 -0.07 0.02 -0.12 -0.04 7.38 7.16 3i6rA1 PHE 293 HZ -0.03 0.10 -0.13 -0.04 7.32 7.21 3i6rA1 ARG 294 H -0.13 0.70 -0.07 -0.55 8.46 8.41 3i6rA1 ARG 294 HA -0.65 -0.03 0.37 -0.75 4.34 3.27 3i6rA1 ARG 294 HB2 -0.71 0.08 0.22 -0.04 1.90 1.45 3i6rA1 ARG 294 HB3 -1.32 0.00 0.03 -0.04 1.80 0.48 3i6rA1 ARG 294 HG2 -0.01 0.03 0.12 -0.04 1.67 1.77 3i6rA1 ARG 294 HG3 -0.20 0.15 0.15 -0.04 1.67 1.73 3i6rA1 ARG 294 HD2 -0.27 0.04 -0.03 -0.04 3.22 2.91 3i6rA1 ARG 294 HD3 -0.13 -0.13 -0.02 -0.04 3.22 2.90 3i6rA1 LYS 295 H -0.11 0.49 -0.13 -0.55 8.42 8.12 3i6rA1 LYS 295 HA 0.16 0.04 0.50 -0.75 4.32 4.27 3i6rA1 LYS 295 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 3i6rA1 LYS 295 HB3 0.06 -0.06 0.02 -0.04 1.79 1.77 3i6rA1 LYS 295 HG2 0.36 -0.02 0.02 -0.04 1.46 1.78 3i6rA1 LYS 295 HG3 0.22 0.25 0.06 -0.04 1.46 1.95 3i6rA1 LYS 295 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 3i6rA1 LYS 295 HD3 0.06 -0.04 -0.00 -0.04 1.68 1.66 3i6rA1 LYS 295 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 3i6rA1 LYS 295 HE3 0.12 0.01 -0.05 -0.04 2.99 3.04 3i6rA1 ARG 296 H -0.12 0.59 -0.05 -0.55 8.46 8.32 3i6rA1 ARG 296 HA -0.07 -0.01 0.48 -0.75 4.34 3.98 3i6rA1 ARG 296 HB2 -0.16 0.15 0.24 -0.04 1.90 2.08 3i6rA1 ARG 296 HB3 -0.08 -0.11 0.04 -0.04 1.80 1.61 3i6rA1 ARG 296 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 3i6rA1 ARG 296 HG3 -0.03 0.29 0.10 -0.04 1.67 1.98 3i6rA1 ARG 296 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 3i6rA1 ARG 296 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3i6rA1 GLN 297 H -0.46 0.57 -0.27 -0.55 8.47 7.76 3i6rA1 GLN 297 HA -0.27 -0.07 0.31 -0.75 4.36 3.57 3i6rA1 GLN 297 HB2 -1.06 -0.05 0.03 -0.04 2.15 1.03 3i6rA1 GLN 297 HB3 -0.48 0.25 0.13 -0.04 2.02 1.87 3i6rA1 GLN 297 HG2 -0.15 -0.01 -0.27 -0.04 2.40 1.93 3i6rA1 GLN 297 HG3 -0.17 -0.08 -0.11 -0.04 2.39 2.00 3i6rA1 GLN 297 HE21 0.08 0.03 0.01 -0.04 6.97 7.06 3i6rA1 GLN 297 HE22 0.06 0.28 -0.02 -0.04 7.69 7.97 3i6rA1 GLU 298 H -0.11 0.39 -0.31 -0.55 8.60 8.02 3i6rA1 GLU 298 HA -0.03 0.04 0.34 -0.75 4.29 3.88 3i6rA1 GLU 298 HB2 0.03 0.11 0.08 -0.04 2.09 2.27 3i6rA1 GLU 298 HB3 0.03 -0.08 0.11 -0.04 1.99 2.01 3i6rA1 GLU 298 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 3i6rA1 GLU 298 HG3 0.06 0.31 0.14 -0.04 2.34 2.81 3i6rA1 GLU 299 H -0.06 0.37 -0.51 -0.55 8.60 7.85 3i6rA1 GLU 299 HA -0.02 0.15 0.86 -0.75 4.29 4.54 3i6rA1 GLU 299 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.11 3i6rA1 GLU 299 HB3 -0.01 -0.00 -0.09 -0.04 1.99 1.85 3i6rA1 GLU 299 HG2 -0.04 0.23 0.06 -0.04 2.34 2.56 3i6rA1 GLU 299 HG3 -0.02 -0.07 -0.10 -0.04 2.34 2.11 3i6rA1 ASP 300 H -0.07 0.41 -0.14 -0.55 8.40 8.05 3i6rA1 ASP 300 HA -0.04 0.08 0.92 -0.75 4.63 4.84 3i6rA1 ASP 300 HB2 -0.07 0.15 0.00 -0.04 2.71 2.75 3i6rA1 ASP 300 HB3 -0.10 0.00 0.14 -0.04 2.70 2.71 3i6rA1 LYS 301 H -0.02 0.21 0.09 -0.55 8.42 8.15 3i6rA1 LYS 301 HA -0.01 0.11 0.30 -0.75 4.32 3.97 3i6rA1 LYS 301 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 3i6rA1 LYS 301 HB3 -0.01 0.00 0.01 -0.04 1.79 1.76 3i6rA1 LYS 301 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 3i6rA1 LYS 301 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 3i6rA1 LYS 301 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3i6rA1 LYS 301 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3i6rA1 LYS 301 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3i6rA1 LYS 301 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 3i6rA1 LEU 302 H -0.07 0.03 -0.26 -0.55 8.37 7.53 3i6rA1 LEU 302 HA -0.01 0.15 0.44 -0.75 4.35 4.19 3i6rA1 LEU 302 HB2 -0.20 -0.04 -0.02 -0.04 1.64 1.34 3i6rA1 LEU 302 HB3 -0.18 0.06 0.05 -0.04 1.64 1.52 3i6rA1 LEU 302 HG -0.07 -0.09 -0.01 -0.04 1.64 1.42 3i6rA1 LEU 302 HD13 -0.28 -0.00 -0.04 -0.04 0.93 0.57 3i6rA1 LEU 302 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.84 3i6rA1 LEU 303 H -0.08 0.42 -0.36 -0.55 8.37 7.80 3i6rA1 LEU 303 HA -0.47 0.15 0.70 -0.75 4.35 3.98 3i6rA1 LEU 303 HB2 -0.11 0.23 0.12 -0.04 1.64 1.85 3i6rA1 LEU 303 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.57 3i6rA1 LEU 303 HG -0.12 -0.10 -0.14 -0.04 1.64 1.24 3i6rA1 LEU 303 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3i6rA1 LEU 303 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 3i6rA1 SER 304 H 0.05 0.20 -0.15 -0.55 8.46 8.01 3i6rA1 SER 304 HA 0.05 0.04 0.39 -0.75 4.49 4.22 3i6rA1 SER 304 HB2 0.03 -0.03 0.03 -0.04 3.95 3.93 3i6rA1 SER 304 HB3 0.02 0.04 0.09 -0.04 3.93 4.03 3i6rA1 LYS 305 H 0.04 0.15 0.18 -0.55 8.42 8.24 3i6rA1 LYS 305 HA -0.01 0.00 0.33 -0.75 4.32 3.88 3i6rA1 LYS 305 HB2 -0.04 0.21 0.08 -0.04 1.87 2.08 3i6rA1 LYS 305 HB3 -0.06 -0.04 0.17 -0.04 1.79 1.81 3i6rA1 LYS 305 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 3i6rA1 LYS 305 HG3 0.00 -0.05 -0.27 -0.04 1.46 1.11 3i6rA1 LYS 305 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 3i6rA1 LYS 305 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 3i6rA1 LYS 305 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 3i6rA1 LYS 305 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 3i6rA1 HIS 306 H 0.26 0.37 -0.61 -0.55 8.41 7.89 3i6rA1 HIS 306 HA 0.10 0.15 0.76 -0.75 4.63 4.88 3i6rA1 HIS 306 HB2 0.12 0.18 0.11 -0.04 3.26 3.64 3i6rA1 HIS 306 HB3 0.13 -0.12 -0.03 -0.04 3.20 3.14 3i6rA1 HIS 306 HD2 0.12 0.03 0.04 -0.04 6.97 7.12 3i6rA1 HIS 306 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.66 3i6rA1 ILE 307 H 0.22 0.64 0.43 -0.55 8.25 8.99 3i6rA1 ILE 307 HA 0.06 0.09 0.77 -0.75 4.18 4.36 3i6rA1 ILE 307 HB 0.20 -0.01 0.08 -0.04 1.89 2.11 3i6rA1 ILE 307 HG12 -0.15 0.25 -0.04 -0.04 1.49 1.50 3i6rA1 ILE 307 HG13 -0.58 -0.05 -0.16 -0.04 1.21 0.38 3i6rA1 ILE 307 HG23 0.09 -0.06 -0.28 -0.04 0.93 0.64 3i6rA1 ILE 307 HD13 -0.13 0.01 -0.12 -0.04 0.88 0.60 3i6rA1 VAL 308 H 0.04 0.21 0.19 -0.55 8.24 8.13 3i6rA1 VAL 308 HA -0.02 0.21 1.08 -0.75 4.13 4.64 3i6rA1 VAL 308 HB -0.00 0.07 0.22 -0.04 2.12 2.36 3i6rA1 VAL 308 HG13 -0.17 -0.01 -0.05 -0.04 0.97 0.70 3i6rA1 VAL 308 HG23 -0.19 0.01 -0.13 -0.04 0.95 0.60 3i6rA1 GLY 309 H -0.17 0.47 0.19 -0.55 8.43 8.38 3i6rA1 GLY 309 HA2 -0.81 0.08 0.91 -0.51 4.01 3.68 3i6rA1 GLY 309 HA3 -1.76 -0.03 0.22 -0.51 4.01 1.93 3i6rA1 VAL 310 H -0.30 0.65 0.27 -0.55 8.24 8.32 3i6rA1 VAL 310 HA -0.07 0.15 0.87 -0.75 4.13 4.33 3i6rA1 VAL 310 HB -0.05 0.02 0.02 -0.04 2.12 2.07 3i6rA1 VAL 310 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.59 3i6rA1 VAL 310 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.59 3i6rA1 SER 311 H 0.00 0.76 0.17 -0.55 8.46 8.84 3i6rA1 SER 311 HA 0.07 0.14 0.87 -0.75 4.49 4.81 3i6rA1 SER 311 HB2 0.10 -0.00 -0.12 -0.04 3.95 3.89 3i6rA1 SER 311 HB3 0.03 -0.11 0.04 -0.04 3.93 3.84 3i6rA1 ILE 312 H 0.02 0.79 0.39 -0.55 8.25 8.89 3i6rA1 ILE 312 HA -0.07 0.12 1.13 -0.75 4.18 4.61 3i6rA1 ILE 312 HB -0.01 0.01 -0.02 -0.04 1.89 1.84 3i6rA1 ILE 312 HG12 0.02 0.08 0.00 -0.04 1.49 1.56 3i6rA1 ILE 312 HG13 0.02 -0.08 0.10 -0.04 1.21 1.21 3i6rA1 ILE 312 HG23 -0.00 0.01 -0.31 -0.04 0.93 0.58 3i6rA1 ILE 312 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 3i6rA1 GLY 313 H -0.15 0.76 0.33 -0.55 8.43 8.83 3i6rA1 GLY 313 HA2 -0.09 0.13 0.92 -0.51 4.01 4.45 3i6rA1 GLY 313 HA3 -0.47 0.01 0.26 -0.51 4.01 3.31 3i6rA1 LYS 314 H 0.04 0.14 0.13 -0.55 8.42 8.18 3i6rA1 LYS 314 HA 0.03 -0.01 0.72 -0.75 4.32 4.30 3i6rA1 LYS 314 HB2 0.06 -0.02 0.02 -0.04 1.87 1.88 3i6rA1 LYS 314 HB3 0.07 -0.05 0.12 -0.04 1.79 1.89 3i6rA1 LYS 314 HG2 0.18 -0.09 -0.07 -0.04 1.46 1.44 3i6rA1 LYS 314 HG3 0.11 0.30 -0.57 -0.04 1.46 1.26 3i6rA1 LYS 314 HD2 0.06 -0.09 -0.13 -0.04 1.69 1.50 3i6rA1 LYS 314 HD3 0.09 -0.09 -0.04 -0.04 1.68 1.59 3i6rA1 LYS 314 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 3i6rA1 LYS 314 HE3 0.08 -0.05 -0.12 -0.04 2.99 2.86 3i6rA1 ASN 315 H 0.03 0.03 0.19 -0.55 8.53 8.24 3i6rA1 ASN 315 HA 0.07 0.16 0.54 -0.75 4.76 4.78 3i6rA1 ASN 315 HB2 0.02 -0.02 0.21 -0.04 2.88 3.05 3i6rA1 ASN 315 HB3 0.03 -0.14 0.04 -0.04 2.79 2.69 3i6rA1 ASN 315 HD21 0.03 0.43 0.03 -0.04 7.03 7.47 3i6rA1 ASN 315 HD22 0.05 -0.13 0.13 -0.04 7.74 7.75 3i6rA1 LYS 316 H 0.09 0.16 0.15 -0.55 8.42 8.26 3i6rA1 LYS 316 HA 0.07 0.14 0.34 -0.75 4.32 4.12 3i6rA1 LYS 316 HB2 0.07 0.07 0.12 -0.04 1.87 2.09 3i6rA1 LYS 316 HB3 0.04 -0.08 0.09 -0.04 1.79 1.80 3i6rA1 LYS 316 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 3i6rA1 LYS 316 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 3i6rA1 LYS 316 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 3i6rA1 LYS 316 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 3i6rA1 LYS 316 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 3i6rA1 LYS 316 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 3i6rA1 ASP 317 H 0.03 -0.02 -0.13 -0.55 8.40 7.74 3i6rA1 ASP 317 HA 0.02 0.10 0.38 -0.75 4.63 4.38 3i6rA1 ASP 317 HB2 0.02 -0.09 0.07 -0.04 2.71 2.67 3i6rA1 ASP 317 HB3 0.01 -0.01 -0.19 -0.04 2.70 2.48 3i6rA1 THR 318 H 0.03 -0.01 -0.50 -0.55 8.28 7.25 3i6rA1 THR 318 HA 0.01 -0.05 0.14 -0.75 4.39 3.73 3i6rA1 THR 318 HB 0.03 0.22 0.03 -0.04 4.32 4.57 3i6rA1 THR 318 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 3i6rA1 VAL 319 H 0.01 0.07 0.16 -0.55 8.24 7.94 3i6rA1 VAL 319 HA 0.02 0.21 0.76 -0.75 4.13 4.37 3i6rA1 VAL 319 HB 0.01 0.06 0.15 -0.04 2.12 2.31 3i6rA1 VAL 319 HG13 0.01 -0.02 0.10 -0.04 0.97 1.02 3i6rA1 VAL 319 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 3i6rA1 ASN 320 H 0.02 0.10 -0.01 -0.55 8.53 8.09 3i6rA1 ASN 320 HA 0.02 0.24 1.02 -0.75 4.76 5.30 3i6rA1 ASN 320 HB2 0.02 0.10 -0.06 -0.04 2.88 2.89 3i6rA1 ASN 320 HB3 0.02 -0.02 0.11 -0.04 2.79 2.85 3i6rA1 ASN 320 HD21 0.02 0.07 -0.03 -0.04 7.03 7.05 3i6rA1 ASN 320 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 3i6rA1 ILE 321 H 0.03 0.24 0.16 -0.55 8.25 8.13 3i6rA1 ILE 321 HA 0.04 0.10 0.41 -0.75 4.18 3.98 3i6rA1 ILE 321 HB 0.05 0.11 0.07 -0.04 1.89 2.07 3i6rA1 ILE 321 HG12 0.04 -0.01 -0.26 -0.04 1.49 1.23 3i6rA1 ILE 321 HG13 0.05 -0.08 0.03 -0.04 1.21 1.17 3i6rA1 ILE 321 HG23 0.04 0.02 0.09 -0.04 0.93 1.04 3i6rA1 ILE 321 HD13 0.06 0.04 -0.04 -0.04 0.88 0.89 3i6rA1 VAL 322 H 0.03 0.14 -0.03 -0.55 8.24 7.83 3i6rA1 VAL 322 HA 0.04 0.10 0.23 -0.75 4.13 3.75 3i6rA1 VAL 322 HB 0.03 -0.03 0.05 -0.04 2.12 2.13 3i6rA1 VAL 322 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 3i6rA1 VAL 322 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 3i6rA1 ASP 323 H 0.03 0.11 -0.35 -0.55 8.40 7.64 3i6rA1 ASP 323 HA 0.05 0.11 0.34 -0.75 4.63 4.37 3i6rA1 ASP 323 HB2 0.02 0.05 0.03 -0.04 2.71 2.77 3i6rA1 ASP 323 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 3i6rA1 ASP 324 H 0.04 0.26 -0.26 -0.55 8.40 7.88 3i6rA1 ASP 324 HA 0.06 0.02 0.44 -0.75 4.63 4.40 3i6rA1 ASP 324 HB2 0.03 0.18 0.23 -0.04 2.71 3.12 3i6rA1 ASP 324 HB3 0.03 0.10 -0.00 -0.04 2.70 2.79 3i6rA1 LEU 325 H 0.05 0.39 -0.17 -0.55 8.37 8.10 3i6rA1 LEU 325 HA 0.04 0.02 0.40 -0.75 4.35 4.05 3i6rA1 LEU 325 HB2 0.04 0.09 0.02 -0.04 1.64 1.76 3i6rA1 LEU 325 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.60 3i6rA1 LEU 325 HG 0.04 0.22 -0.03 -0.04 1.64 1.83 3i6rA1 LEU 325 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3i6rA1 LEU 325 HD23 0.03 -0.02 -0.24 -0.04 0.89 0.61 3i6rA1 LYS 326 H 0.06 0.60 -0.11 -0.55 8.42 8.42 3i6rA1 LYS 326 HA 0.04 0.04 0.29 -0.75 4.32 3.94 3i6rA1 LYS 326 HB2 0.07 0.07 0.15 -0.04 1.87 2.12 3i6rA1 LYS 326 HB3 0.06 -0.00 -0.02 -0.04 1.79 1.79 3i6rA1 LYS 326 HG2 0.04 0.03 -0.00 -0.04 1.46 1.48 3i6rA1 LYS 326 HG3 0.04 0.12 0.02 -0.04 1.46 1.60 3i6rA1 LYS 326 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 3i6rA1 LYS 326 HD3 0.03 0.00 -0.04 -0.04 1.68 1.64 3i6rA1 LYS 326 HE2 0.04 -0.10 -0.24 -0.04 2.99 2.65 3i6rA1 LYS 326 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 3i6rA1 TYR 327 H 0.17 0.47 -0.27 -0.55 8.29 8.11 3i6rA1 TYR 327 HA 0.02 0.06 0.46 -0.75 4.56 4.35 3i6rA1 TYR 327 HB2 0.02 0.03 0.12 -0.04 3.06 3.18 3i6rA1 TYR 327 HB3 0.01 0.08 0.15 -0.04 2.98 3.18 3i6rA1 TYR 327 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.07 3i6rA1 TYR 327 HE2 0.02 -0.01 0.02 -0.04 6.85 6.84 3i6rA1 CYS 328 H 0.11 0.44 -0.19 -0.55 8.50 8.32 3i6rA1 CYS 328 HA -0.03 -0.02 0.37 -0.75 4.58 4.14 3i6rA1 CYS 328 HB2 0.04 0.10 0.14 -0.04 2.97 3.20 3i6rA1 CYS 328 HB3 0.02 -0.05 -0.05 -0.04 2.97 2.85 3i6rA1 ILE 329 H 0.01 0.66 -0.15 -0.55 8.25 8.22 3i6rA1 ILE 329 HA 0.02 -0.04 0.28 -0.75 4.18 3.68 3i6rA1 ILE 329 HB 0.02 0.11 0.11 -0.04 1.89 2.09 3i6rA1 ILE 329 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 3i6rA1 ILE 329 HG13 0.02 0.14 0.03 -0.04 1.21 1.36 3i6rA1 ILE 329 HG23 0.04 0.00 -0.20 -0.04 0.93 0.73 3i6rA1 ILE 329 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 3i6rA1 ASN 330 H -0.06 0.49 -0.23 -0.55 8.53 8.19 3i6rA1 ASN 330 HA -0.03 0.07 0.42 -0.75 4.76 4.46 3i6rA1 ASN 330 HB2 -0.14 0.06 0.13 -0.04 2.88 2.89 3i6rA1 ASN 330 HB3 -0.08 -0.04 0.01 -0.04 2.79 2.65 3i6rA1 ASN 330 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 3i6rA1 ASN 330 HD22 0.02 -0.05 -0.10 -0.04 7.74 7.57 3i6rA1 LYS 331 H -0.19 0.35 -0.30 -0.55 8.42 7.73 3i6rA1 LYS 331 HA -0.07 0.13 0.74 -0.75 4.32 4.37 3i6rA1 LYS 331 HB2 -0.24 0.06 0.13 -0.04 1.87 1.78 3i6rA1 LYS 331 HB3 -0.07 -0.05 -0.07 -0.04 1.79 1.56 3i6rA1 LYS 331 HG2 -0.49 0.03 -0.05 -0.04 1.46 0.91 3i6rA1 LYS 331 HG3 -0.46 -0.12 -0.02 -0.04 1.46 0.82 3i6rA1 LYS 331 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 3i6rA1 LYS 331 HD3 -0.04 0.09 0.06 -0.04 1.68 1.75 3i6rA1 LYS 331 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 3i6rA1 LYS 331 HE3 0.06 -0.07 0.00 -0.04 2.99 2.93 3i6rA1 ILE 332 H 0.00 0.56 0.07 -0.55 8.25 8.33 3i6rA1 ILE 332 HA 0.28 0.21 0.65 -0.75 4.18 4.56 3i6rA1 ILE 332 HB 0.04 -0.06 -0.05 -0.04 1.89 1.78 3i6rA1 ILE 332 HG12 0.10 -0.00 -0.07 -0.04 1.49 1.48 3i6rA1 ILE 332 HG13 0.13 0.05 0.01 -0.04 1.21 1.36 3i6rA1 ILE 332 HG23 0.03 0.04 -0.24 -0.04 0.93 0.73 3i6rA1 ILE 332 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 3i6rA1 GLY 333 H 0.04 0.47 0.02 -0.55 8.43 8.43 3i6rA1 GLY 333 HA2 0.07 -0.04 0.28 -0.51 4.01 3.82 3i6rA1 GLY 333 HA3 0.11 0.16 0.33 -0.51 4.01 4.10 3i6rA1 ARG 334 H -0.08 0.15 -0.36 -0.55 8.46 7.62 3i6rA1 ARG 334 HA 0.14 0.08 0.30 -0.75 4.34 4.11 3i6rA1 ARG 334 HB2 -1.00 -0.01 -0.02 -0.04 1.90 0.83 3i6rA1 ARG 334 HB3 -0.68 0.08 0.09 -0.04 1.80 1.24 3i6rA1 ARG 334 HG2 -0.46 0.01 -0.01 -0.04 1.67 1.17 3i6rA1 ARG 334 HG3 -0.23 -0.02 -0.01 -0.04 1.67 1.36 3i6rA1 ARG 334 HD2 -0.24 -0.05 0.03 -0.04 3.22 2.92 3i6rA1 ARG 334 HD3 -0.25 -0.03 0.02 -0.04 3.22 2.93 3i6rA1 TYR 335 H 0.05 0.40 -0.50 -0.55 8.29 7.69 3i6rA1 TYR 335 HA 0.08 0.30 0.46 -0.75 4.56 4.65 3i6rA1 TYR 335 HB2 0.03 0.00 0.00 -0.04 3.06 3.06 3i6rA1 TYR 335 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 3i6rA1 TYR 335 HD2 0.08 0.11 0.01 -0.04 7.15 7.32 3i6rA1 TYR 335 HE2 0.23 0.08 0.02 -0.04 6.85 7.14 3i6rA1 ALA 336 H 0.10 0.42 -0.21 -0.55 8.40 8.17 3i6rA1 ALA 336 HA -0.01 0.17 0.86 -0.75 4.34 4.60 3i6rA1 ALA 336 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 3i6rA1 ASP 337 H -0.11 0.59 0.37 -0.55 8.40 8.69 3i6rA1 ASP 337 HA -0.11 0.15 0.70 -0.75 4.63 4.61 3i6rA1 ASP 337 HB2 -0.07 -0.01 -0.05 -0.04 2.71 2.54 3i6rA1 ASP 337 HB3 -0.06 0.01 0.02 -0.04 2.70 2.62 3i6rA1 TYR 338 H -0.30 0.19 0.20 -0.55 8.29 7.83 3i6rA1 TYR 338 HA -0.28 0.21 0.26 -0.75 4.56 3.99 3i6rA1 TYR 338 HB2 -0.91 0.04 -0.11 -0.04 3.06 2.03 3i6rA1 TYR 338 HB3 -0.40 0.11 -0.11 -0.04 2.98 2.54 3i6rA1 TYR 338 HD2 -0.12 0.08 -0.55 -0.04 7.15 6.52 3i6rA1 TYR 338 HE2 0.26 -0.01 -0.34 -0.04 6.85 6.72 3i6rA1 ILE 339 H -0.10 0.74 0.18 -0.55 8.25 8.53 3i6rA1 ILE 339 HA -0.01 0.22 0.95 -0.75 4.18 4.59 3i6rA1 ILE 339 HB -0.02 0.07 0.09 -0.04 1.89 1.98 3i6rA1 ILE 339 HG12 -0.05 -0.03 -0.36 -0.04 1.49 1.00 3i6rA1 ILE 339 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.10 3i6rA1 ILE 339 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 3i6rA1 ILE 339 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 3i6rA1 ALA 340 H 0.10 0.80 0.32 -0.55 8.40 9.07 3i6rA1 ALA 340 HA 0.20 0.23 0.86 -0.75 4.34 4.87 3i6rA1 ALA 340 HB3 0.27 -0.03 -0.19 -0.04 1.41 1.42 3i6rA1 ILE 341 H 0.12 0.75 0.26 -0.55 8.25 8.83 3i6rA1 ILE 341 HA 0.06 0.18 0.76 -0.75 4.18 4.41 3i6rA1 ILE 341 HB 0.08 -0.01 0.34 -0.04 1.89 2.25 3i6rA1 ILE 341 HG12 0.05 -0.02 -0.05 -0.04 1.49 1.43 3i6rA1 ILE 341 HG13 0.06 0.03 -0.06 -0.04 1.21 1.20 3i6rA1 ILE 341 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 3i6rA1 ILE 341 HD13 0.05 0.01 -0.08 -0.04 0.88 0.81 3i6rA1 ASN 342 H 0.06 0.48 0.24 -0.55 8.53 8.76 3i6rA1 ASN 342 HA 0.10 0.25 1.26 -0.75 4.76 5.62 3i6rA1 ASN 342 HB2 0.13 0.02 0.02 -0.04 2.88 3.00 3i6rA1 ASN 342 HB3 0.11 0.03 -0.08 -0.04 2.79 2.81 3i6rA1 ASN 342 HD21 0.52 -0.01 -0.08 -0.04 7.03 7.42 3i6rA1 ASN 342 HD22 0.14 0.02 -0.11 -0.04 7.74 7.76 3i6rA1 VAL 343 H 0.10 0.37 0.08 -0.55 8.24 8.23 3i6rA1 VAL 343 HA 0.11 0.12 0.70 -0.75 4.13 4.31 3i6rA1 VAL 343 HB 0.07 0.19 -0.10 -0.04 2.12 2.24 3i6rA1 VAL 343 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.81 3i6rA1 VAL 343 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 3i6rA1 SER 344 H 0.12 -0.01 -0.13 -0.55 8.46 7.89 3i6rA1 SER 344 HA 0.07 0.27 0.94 -0.75 4.49 5.02 3i6rA1 SER 344 HB2 0.09 -0.04 -0.25 -0.04 3.95 3.70 3i6rA1 SER 344 HB3 0.10 -0.12 -0.13 -0.04 3.93 3.74 3i6rA1 SER 345 H 0.13 0.02 -0.13 -0.55 8.46 7.94 3i6rA1 SER 345 HA -0.00 0.07 0.61 -0.75 4.49 4.42 3i6rA1 SER 345 HB2 0.00 -0.09 0.03 -0.04 3.95 3.85 3i6rA1 SER 345 HB3 -0.07 -0.03 -0.00 -0.04 3.93 3.80 3i6rA1 PRO 346 HA -0.05 0.16 0.50 -0.51 4.44 4.54 3i6rA1 PRO 346 HB2 -0.05 -0.01 -0.08 -0.04 2.28 2.10 3i6rA1 PRO 346 HB3 -0.03 0.05 -0.01 -0.04 2.02 2.00 3i6rA1 PRO 346 HG2 -0.08 -0.01 0.07 -0.04 2.03 1.97 3i6rA1 PRO 346 HG3 -0.04 -0.03 0.03 -0.04 2.03 1.95 3i6rA1 PRO 346 HD2 -0.05 -0.01 0.28 -0.04 3.68 3.85 3i6rA1 PRO 346 HD3 -0.01 0.30 0.24 -0.04 3.65 4.13 3i6rA1 ASN 347 H -0.07 0.17 0.09 -0.55 8.53 8.17 3i6rA1 ASN 347 HA -0.09 0.03 0.32 -0.75 4.76 4.27 3i6rA1 ASN 347 HB2 -0.25 0.00 0.30 -0.04 2.88 2.90 3i6rA1 ASN 347 HB3 -0.13 -0.08 0.09 -0.04 2.79 2.64 3i6rA1 ASN 347 HD21 -0.09 0.06 -0.02 -0.04 7.03 6.93 3i6rA1 ASN 347 HD22 -0.13 -0.31 -0.01 -0.04 7.74 7.26 3i6rA1 THR 348 H -0.14 0.37 -0.41 -0.55 8.28 7.55 3i6rA1 THR 348 HA -0.08 0.14 0.24 -0.75 4.39 3.94 3i6rA1 THR 348 HB 0.00 0.11 -0.07 -0.04 4.32 4.31 3i6rA1 THR 348 HG23 -0.21 -0.02 -0.14 -0.04 1.22 0.81 3i6rA1 PRO 349 HA -0.01 -0.10 0.27 -0.51 4.44 4.08 3i6rA1 PRO 349 HB2 0.00 0.03 -0.10 -0.04 2.28 2.17 3i6rA1 PRO 349 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 3i6rA1 PRO 349 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 3i6rA1 PRO 349 HG3 0.01 0.11 0.04 -0.04 2.03 2.15 3i6rA1 PRO 349 HD2 0.02 0.13 -0.13 -0.04 3.68 3.66 3i6rA1 PRO 349 HD3 -0.01 0.13 0.13 -0.04 3.65 3.86 3i6rA1 GLY 350 H 0.01 0.17 -0.01 -0.55 8.43 8.05 3i6rA1 GLY 350 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 3i6rA1 GLY 350 HA3 0.00 0.06 0.17 -0.51 4.01 3.74 3i6rA1 LEU 351 H -0.00 0.13 0.13 -0.55 8.37 8.08 3i6rA1 LEU 351 HA -0.02 -0.00 0.27 -0.75 4.35 3.85 3i6rA1 LEU 351 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 3i6rA1 LEU 351 HB3 -0.01 0.03 0.15 -0.04 1.64 1.77 3i6rA1 LEU 351 HG -0.00 -0.02 0.05 -0.04 1.64 1.63 3i6rA1 LEU 351 HD13 -0.02 0.06 -1.74 -0.04 0.93 -0.81 3i6rA1 LEU 351 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 3i6rA1 ARG 352 H 0.00 0.15 -0.34 -0.55 8.46 7.71 3i6rA1 ARG 352 HA 0.01 0.38 0.66 -0.75 4.34 4.63 3i6rA1 ARG 352 HB2 0.01 -0.14 0.04 -0.04 1.90 1.77 3i6rA1 ARG 352 HB3 0.03 0.13 -0.15 -0.04 1.80 1.77 3i6rA1 ARG 352 HG2 0.03 -0.10 -0.04 -0.04 1.67 1.51 3i6rA1 ARG 352 HG3 0.03 0.07 -0.34 -0.04 1.67 1.38 3i6rA1 ARG 352 HD2 -0.01 -0.04 -0.53 -0.04 3.22 2.61 3i6rA1 ARG 352 HD3 0.00 -0.10 -0.11 -0.04 3.22 2.97 3i6rA1 ASP 353 H 0.04 0.12 -0.06 -0.55 8.40 7.96 3i6rA1 ASP 353 HA 0.04 0.05 0.12 -0.75 4.63 4.09 3i6rA1 ASP 353 HB2 0.08 -0.03 0.00 -0.04 2.71 2.72 3i6rA1 ASP 353 HB3 0.07 0.00 0.05 -0.04 2.70 2.79 3i6rA1 ASN 354 H 0.04 0.04 0.20 -0.55 8.53 8.26 3i6rA1 ASN 354 HA 0.03 0.18 0.35 -0.75 4.76 4.57 3i6rA1 ASN 354 HB2 0.03 -0.03 0.17 -0.04 2.88 3.01 3i6rA1 ASN 354 HB3 0.03 -0.15 0.02 -0.04 2.79 2.65 3i6rA1 ASN 354 HD21 0.02 0.05 0.07 -0.04 7.03 7.12 3i6rA1 ASN 354 HD22 0.02 -0.08 0.06 -0.04 7.74 7.70 3i6rA1 GLN 355 H 0.04 0.22 -0.01 -0.55 8.47 8.18 3i6rA1 GLN 355 HA 0.05 0.11 0.64 -0.75 4.36 4.40 3i6rA1 GLN 355 HB2 0.06 -0.03 0.12 -0.04 2.15 2.26 3i6rA1 GLN 355 HB3 0.06 0.08 -0.02 -0.04 2.02 2.10 3i6rA1 GLN 355 HG2 0.04 -0.02 0.10 -0.04 2.40 2.49 3i6rA1 GLN 355 HG3 0.05 -0.06 0.11 -0.04 2.39 2.45 3i6rA1 GLN 355 HE21 0.05 -0.12 0.05 -0.04 6.97 6.92 3i6rA1 GLN 355 HE22 0.04 0.13 -0.05 -0.04 7.69 7.77 3i6rA1 GLU 356 H 0.03 0.24 -0.14 -0.55 8.60 8.18 3i6rA1 GLU 356 HA 0.02 0.18 0.69 -0.75 4.29 4.43 3i6rA1 GLU 356 HB2 0.02 0.07 0.06 -0.04 2.09 2.20 3i6rA1 GLU 356 HB3 0.02 -0.17 0.12 -0.04 1.99 1.92 3i6rA1 GLU 356 HG2 0.01 0.08 0.09 -0.04 2.34 2.48 3i6rA1 GLU 356 HG3 0.01 0.09 0.05 -0.04 2.34 2.45 3i6rA1 ALA 357 H 0.02 0.25 0.17 -0.55 8.40 8.28 3i6rA1 ALA 357 HA 0.03 0.10 0.05 -0.75 4.34 3.76 3i6rA1 ALA 357 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 3i6rA1 GLY 358 H 0.01 0.06 -0.17 -0.55 8.43 7.78 3i6rA1 GLY 358 HA2 0.02 0.14 0.51 -0.51 4.01 4.17 3i6rA1 GLY 358 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 3i6rA1 LYS 359 H 0.02 -0.06 -0.30 -0.55 8.42 7.53 3i6rA1 LYS 359 HA 0.02 0.06 0.51 -0.75 4.32 4.16 3i6rA1 LYS 359 HB2 0.03 -0.18 0.21 -0.04 1.87 1.88 3i6rA1 LYS 359 HB3 0.03 0.07 -0.03 -0.04 1.79 1.82 3i6rA1 LYS 359 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 3i6rA1 LYS 359 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 3i6rA1 LYS 359 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 3i6rA1 LYS 359 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 3i6rA1 LYS 359 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3i6rA1 LYS 359 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 3i6rA1 LEU 360 H 0.03 0.81 -0.13 -0.55 8.37 8.53 3i6rA1 LEU 360 HA 0.04 0.04 0.34 -0.75 4.35 4.01 3i6rA1 LEU 360 HB2 0.04 -0.11 -0.14 -0.04 1.64 1.38 3i6rA1 LEU 360 HB3 0.03 0.05 -0.03 -0.04 1.64 1.65 3i6rA1 LEU 360 HG 0.04 0.02 -0.18 -0.04 1.64 1.48 3i6rA1 LEU 360 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 3i6rA1 LEU 360 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3i6rA1 LYS 361 H 0.03 0.74 -0.06 -0.55 8.42 8.57 3i6rA1 LYS 361 HA 0.03 0.02 0.31 -0.75 4.32 3.92 3i6rA1 LYS 361 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 3i6rA1 LYS 361 HB3 0.02 0.16 0.26 -0.04 1.79 2.18 3i6rA1 LYS 361 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 3i6rA1 LYS 361 HG3 0.02 0.01 -0.07 -0.04 1.46 1.37 3i6rA1 LYS 361 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 3i6rA1 LYS 361 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.59 3i6rA1 LYS 361 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3i6rA1 LYS 361 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3i6rA1 ASN 362 H 0.02 0.47 -0.30 -0.55 8.53 8.18 3i6rA1 ASN 362 HA 0.02 0.03 0.44 -0.75 4.76 4.50 3i6rA1 ASN 362 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 3i6rA1 ASN 362 HB3 0.02 0.12 0.16 -0.04 2.79 3.05 3i6rA1 ASN 362 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 3i6rA1 ASN 362 HD22 0.02 0.00 -0.00 -0.04 7.74 7.72 3i6rA1 ILE 363 H 0.03 0.48 -0.19 -0.55 8.25 8.02 3i6rA1 ILE 363 HA 0.03 -0.06 0.46 -0.75 4.18 3.86 3i6rA1 ILE 363 HB 0.04 0.11 0.24 -0.04 1.89 2.23 3i6rA1 ILE 363 HG12 0.04 -0.15 -0.01 -0.04 1.49 1.33 3i6rA1 ILE 363 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 3i6rA1 ILE 363 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3i6rA1 ILE 363 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.73 3i6rA1 ILE 364 H 0.03 0.74 0.02 -0.55 8.25 8.49 3i6rA1 ILE 364 HA 0.04 -0.03 0.29 -0.75 4.18 3.73 3i6rA1 ILE 364 HB 0.03 0.11 0.06 -0.04 1.89 2.05 3i6rA1 ILE 364 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.39 3i6rA1 ILE 364 HG13 0.04 0.08 -0.00 -0.04 1.21 1.28 3i6rA1 ILE 364 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 3i6rA1 ILE 364 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 3i6rA1 LEU 365 H 0.03 0.47 -0.21 -0.55 8.37 8.10 3i6rA1 LEU 365 HA 0.02 0.08 0.41 -0.75 4.35 4.11 3i6rA1 LEU 365 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 3i6rA1 LEU 365 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 3i6rA1 LEU 365 HG 0.02 0.13 0.08 -0.04 1.64 1.83 3i6rA1 LEU 365 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 3i6rA1 LEU 365 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 3i6rA1 SER 366 H 0.03 0.43 -0.19 -0.55 8.46 8.18 3i6rA1 SER 366 HA 0.03 0.03 0.45 -0.75 4.49 4.25 3i6rA1 SER 366 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 3i6rA1 SER 366 HB3 0.03 -0.09 0.06 -0.04 3.93 3.89 3i6rA1 VAL 367 H 0.03 0.46 -0.22 -0.55 8.24 7.96 3i6rA1 VAL 367 HA 0.03 -0.02 0.40 -0.75 4.13 3.78 3i6rA1 VAL 367 HB 0.03 0.18 0.15 -0.04 2.12 2.44 3i6rA1 VAL 367 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.80 3i6rA1 VAL 367 HG23 0.03 0.01 -0.04 -0.04 0.95 0.92 3i6rA1 LYS 368 H 0.02 0.54 -0.02 -0.55 8.42 8.40 3i6rA1 LYS 368 HA 0.01 0.05 0.36 -0.75 4.32 3.98 3i6rA1 LYS 368 HB2 0.02 0.07 0.08 -0.04 1.87 1.99 3i6rA1 LYS 368 HB3 0.01 0.00 0.07 -0.04 1.79 1.84 3i6rA1 LYS 368 HG2 0.01 -0.11 0.05 -0.04 1.46 1.37 3i6rA1 LYS 368 HG3 0.02 0.36 0.15 -0.04 1.46 1.95 3i6rA1 LYS 368 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 3i6rA1 LYS 368 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3i6rA1 LYS 368 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 3i6rA1 LYS 368 HE3 0.01 -0.13 0.03 -0.04 2.99 2.86 3i6rA1 GLU 369 H 0.02 0.44 -0.37 -0.55 8.60 8.15 3i6rA1 GLU 369 HA 0.03 0.02 0.33 -0.75 4.29 3.91 3i6rA1 GLU 369 HB2 0.02 0.11 0.22 -0.04 2.09 2.40 3i6rA1 GLU 369 HB3 0.02 -0.06 -0.06 -0.04 1.99 1.85 3i6rA1 GLU 369 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 3i6rA1 GLU 369 HG3 0.02 0.10 0.04 -0.04 2.34 2.47 3i6rA1 GLU 370 H 0.03 0.51 -0.15 -0.55 8.60 8.45 3i6rA1 GLU 370 HA 0.03 -0.00 0.43 -0.75 4.29 3.99 3i6rA1 GLU 370 HB2 0.03 0.09 0.15 -0.04 2.09 2.31 3i6rA1 GLU 370 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 3i6rA1 GLU 370 HG2 0.03 0.07 0.06 -0.04 2.34 2.45 3i6rA1 GLU 370 HG3 0.03 -0.12 0.03 -0.04 2.34 2.25 3i6rA1 ILE 371 H 0.04 0.51 -0.20 -0.55 8.25 8.05 3i6rA1 ILE 371 HA 0.12 0.01 0.39 -0.75 4.18 3.95 3i6rA1 ILE 371 HB 0.03 0.14 0.14 -0.04 1.89 2.16 3i6rA1 ILE 371 HG12 0.03 -0.06 -0.00 -0.04 1.49 1.42 3i6rA1 ILE 371 HG13 0.03 0.06 0.07 -0.04 1.21 1.33 3i6rA1 ILE 371 HG23 0.02 0.02 -0.09 -0.04 0.93 0.85 3i6rA1 ILE 371 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 3i6rA1 ASP 372 H 0.05 0.54 -0.18 -0.55 8.40 8.26 3i6rA1 ASP 372 HA 0.09 0.01 0.38 -0.75 4.63 4.36 3i6rA1 ASP 372 HB2 0.04 0.14 0.19 -0.04 2.71 3.05 3i6rA1 ASP 372 HB3 0.04 -0.07 0.01 -0.04 2.70 2.65 3i6rA1 ASN 373 H 0.05 0.48 -0.23 -0.55 8.53 8.29 3i6rA1 ASN 373 HA 0.03 -0.02 0.34 -0.75 4.76 4.35 3i6rA1 ASN 373 HB2 0.03 0.18 0.15 -0.04 2.88 3.20 3i6rA1 ASN 373 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 3i6rA1 ASN 373 HD21 0.02 -0.09 -0.10 -0.04 7.03 6.83 3i6rA1 ASN 373 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.66 3i6rA1 LEU 374 H 0.07 0.44 -0.25 -0.55 8.37 8.08 3i6rA1 LEU 374 HA -0.04 -0.03 0.37 -0.75 4.35 3.90 3i6rA1 LEU 374 HB2 0.16 0.21 0.11 -0.04 1.64 2.08 3i6rA1 LEU 374 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.37 3i6rA1 LEU 374 HG 0.04 0.06 0.02 -0.04 1.64 1.71 3i6rA1 LEU 374 HD13 0.16 0.01 -0.05 -0.04 0.93 1.00 3i6rA1 LEU 374 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.79 3i6rA1 GLU 375 H 0.15 0.35 -0.27 -0.55 8.60 8.28 3i6rA1 GLU 375 HA -0.03 0.01 0.38 -0.75 4.29 3.90 3i6rA1 GLU 375 HB2 0.38 -0.05 0.09 -0.04 2.09 2.48 3i6rA1 GLU 375 HB3 0.14 0.16 0.18 -0.04 1.99 2.43 3i6rA1 GLU 375 HG2 0.12 -0.06 -0.06 -0.04 2.34 2.30 3i6rA1 GLU 375 HG3 0.08 0.07 -0.22 -0.04 2.34 2.23 3i6rA1 LYS 376 H 0.04 0.42 -0.09 -0.55 8.42 8.23 3i6rA1 LYS 376 HA 0.01 0.03 0.48 -0.75 4.32 4.09 3i6rA1 LYS 376 HB2 0.01 0.04 0.18 -0.04 1.87 2.07 3i6rA1 LYS 376 HB3 0.01 -0.07 -0.02 -0.04 1.79 1.66 3i6rA1 LYS 376 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 3i6rA1 LYS 376 HG3 0.03 0.11 0.02 -0.04 1.46 1.58 3i6rA1 LYS 376 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 3i6rA1 LYS 376 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.59 3i6rA1 LYS 376 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 3i6rA1 LYS 376 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3i6rA1 ASN 377 H -0.02 0.70 -0.05 -0.55 8.53 8.62 3i6rA1 ASN 377 HA -0.02 -0.03 0.29 -0.75 4.76 4.25 3i6rA1 ASN 377 HB2 -0.04 0.09 0.11 -0.04 2.88 3.00 3i6rA1 ASN 377 HB3 -0.04 -0.10 -0.02 -0.04 2.79 2.60 3i6rA1 ASN 377 HD21 -0.00 -0.10 -0.02 -0.04 7.03 6.86 3i6rA1 ASN 377 HD22 -0.01 0.03 -0.12 -0.04 7.74 7.59 3i6rA1 ASN 378 H -0.09 0.43 -0.18 -0.55 8.53 8.14 3i6rA1 ASN 378 HA -0.08 -0.04 0.69 -0.75 4.76 4.58 3i6rA1 ASN 378 HB2 -0.19 0.08 0.13 -0.04 2.88 2.87 3i6rA1 ASN 378 HB3 -0.18 0.11 0.03 -0.04 2.79 2.71 3i6rA1 ASN 378 HD21 -0.12 -0.02 0.05 -0.04 7.03 6.91 3i6rA1 ASN 378 HD22 -0.13 0.01 0.04 -0.04 7.74 7.62 3i6rA1 ILE 379 H -0.07 0.06 0.20 -0.55 8.25 7.89 3i6rA1 ILE 379 HA -0.04 0.21 0.54 -0.75 4.18 4.13 3i6rA1 ILE 379 HB -0.04 -0.04 0.12 -0.04 1.89 1.89 3i6rA1 ILE 379 HG12 -0.06 -0.01 0.09 -0.04 1.49 1.47 3i6rA1 ILE 379 HG13 -0.06 0.03 -0.21 -0.04 1.21 0.93 3i6rA1 ILE 379 HG23 -0.04 0.01 0.05 -0.04 0.93 0.92 3i6rA1 ILE 379 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.77 3i6rA1 MET 380 H -0.08 0.02 -0.26 -0.55 8.47 7.60 3i6rA1 MET 380 HA -0.04 0.02 0.43 -0.75 4.52 4.18 3i6rA1 MET 380 HB2 -0.08 0.04 -0.13 -0.04 2.15 1.94 3i6rA1 MET 380 HB3 0.03 0.02 -0.07 -0.04 2.03 1.97 3i6rA1 MET 380 HG2 -0.08 -0.12 -0.00 -0.04 2.63 2.39 3i6rA1 MET 380 HG3 -0.07 0.14 -0.00 -0.04 2.56 2.59 3i6rA1 MET 380 HE3 -0.11 -0.01 -0.01 -0.04 2.10 1.94 3i6rA1 ASN 381 H 0.07 0.06 0.13 -0.55 8.53 8.24 3i6rA1 ASN 381 HA 0.05 0.18 0.65 -0.75 4.76 4.89 3i6rA1 ASN 381 HB2 0.24 -0.00 0.13 -0.04 2.88 3.21 3i6rA1 ASN 381 HB3 0.12 -0.10 0.08 -0.04 2.79 2.86 3i6rA1 ASN 381 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 3i6rA1 ASN 381 HD22 0.11 -0.02 0.05 -0.04 7.74 7.83 3i6rA1 ASP 382 H 0.07 0.18 0.16 -0.55 8.40 8.26 3i6rA1 ASP 382 HA 0.01 0.07 0.34 -0.75 4.63 4.29 3i6rA1 ASP 382 HB2 0.11 -0.06 0.17 -0.04 2.71 2.89 3i6rA1 ASP 382 HB3 0.33 0.32 0.14 -0.04 2.70 3.46 3i6rA1 GLU 383 H -0.02 0.01 -0.28 -0.55 8.60 7.77 3i6rA1 GLU 383 HA -0.12 0.17 0.40 -0.75 4.29 3.98 3i6rA1 GLU 383 HB2 -0.19 -0.00 0.09 -0.04 2.09 1.95 3i6rA1 GLU 383 HB3 -0.44 -0.07 0.01 -0.04 1.99 1.44 3i6rA1 GLU 383 HG2 -0.91 -0.05 -0.06 -0.04 2.34 1.29 3i6rA1 GLU 383 HG3 -0.68 0.07 0.07 -0.04 2.34 1.76 3i6rA1 PHE 414 H 0.04 0.54 -0.54 -0.55 8.34 7.83 3i6rA1 PHE 414 HA -0.05 0.27 0.92 -0.75 4.62 5.00 3i6rA1 PHE 414 HB2 -0.09 -0.03 -0.00 -0.04 3.15 2.99 3i6rA1 PHE 414 HB3 -0.10 -0.02 0.13 -0.04 3.06 3.03 3i6rA1 PHE 414 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.13 3i6rA1 PHE 414 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.25 3i6rA1 PHE 414 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 3i6rA1 LEU 415 H -0.10 0.30 -0.18 -0.55 8.37 7.84 3i6rA1 LEU 415 HA -0.26 0.15 0.95 -0.75 4.35 4.44 3i6rA1 LEU 415 HB2 -0.32 -0.01 -0.18 -0.04 1.64 1.08 3i6rA1 LEU 415 HB3 -0.49 -0.04 -0.04 -0.04 1.64 1.02 3i6rA1 LEU 415 HG -1.77 0.01 -0.45 -0.04 1.64 -0.61 3i6rA1 LEU 415 HD13 -0.52 -0.02 -0.03 -0.04 0.93 0.33 3i6rA1 LEU 415 HD23 -0.81 0.01 -0.13 -0.04 0.89 -0.07 3i6rA1 TRP 416 H -0.15 0.30 0.07 -0.55 7.97 7.65 3i6rA1 TRP 416 HA -0.06 0.25 0.71 -0.75 4.62 4.76 3i6rA1 TRP 416 HB2 -0.03 0.06 0.01 -0.04 3.23 3.23 3i6rA1 TRP 416 HB3 -0.03 0.02 -0.10 -0.04 3.23 3.07 3i6rA1 TRP 416 HD1 -0.03 0.15 -0.03 -0.04 7.22 7.27 3i6rA1 TRP 416 HE1 -0.03 -0.04 -0.09 -0.04 10.20 10.01 3i6rA1 TRP 416 HE3 -0.09 0.14 -0.02 -0.04 7.59 7.58 3i6rA1 TRP 416 HZ2 -0.03 -0.03 -0.08 -0.04 7.44 7.26 3i6rA1 TRP 416 HZ3 -0.08 -0.03 -0.36 -0.04 7.13 6.61 3i6rA1 TRP 416 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.06 3i6rA1 PHE 417 H 0.15 0.42 -0.01 -0.55 8.34 8.33 3i6rA1 PHE 417 HA 0.07 0.11 0.52 -0.75 4.62 4.56 3i6rA1 PHE 417 HB2 0.07 0.01 -0.07 -0.04 3.15 3.12 3i6rA1 PHE 417 HB3 0.23 -0.03 0.08 -0.04 3.06 3.31 3i6rA1 PHE 417 HD2 0.23 0.03 0.01 -0.04 7.28 7.51 3i6rA1 PHE 417 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 3i6rA1 PHE 417 HZ -0.00 -0.05 -0.16 -0.04 7.32 7.07 3i6rA1 ASN 418 H 0.18 0.46 -0.44 -0.55 8.53 8.19 3i6rA1 ASN 418 HA 0.00 0.21 0.70 -0.75 4.76 4.91 3i6rA1 ASN 418 HB2 0.03 -0.26 -0.13 -0.04 2.88 2.47 3i6rA1 ASN 418 HB3 0.10 0.08 -0.58 -0.04 2.79 2.35 3i6rA1 ASN 418 HD21 -0.17 0.39 -0.05 -0.04 7.03 7.17 3i6rA1 ASN 418 HD22 -0.05 0.40 -0.27 -0.04 7.74 7.78 3i6rA1 THR 419 H 0.01 0.04 0.09 -0.55 8.28 7.87 3i6rA1 THR 419 HA 0.00 0.24 0.77 -0.75 4.39 4.64 3i6rA1 THR 419 HB -0.01 -0.16 0.14 -0.04 4.32 4.25 3i6rA1 THR 419 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 3i6rA1 THR 420 H -0.05 0.03 0.10 -0.55 8.28 7.81 3i6rA1 THR 420 HA -0.06 0.14 0.42 -0.75 4.39 4.15 3i6rA1 THR 420 HB -0.10 0.07 0.11 -0.04 4.32 4.36 3i6rA1 THR 420 HG23 -0.11 -0.01 0.08 -0.04 1.22 1.14 3i6rA1 LYS 421 H 0.02 0.03 -0.50 -0.55 8.42 7.41 3i6rA1 LYS 421 HA 0.15 0.18 0.25 -0.75 4.32 4.14 3i6rA1 LYS 421 HB2 0.00 0.14 -0.03 -0.04 1.87 1.94 3i6rA1 LYS 421 HB3 0.05 -0.11 0.11 -0.04 1.79 1.80 3i6rA1 LYS 421 HG2 0.02 0.09 -0.24 -0.04 1.46 1.29 3i6rA1 LYS 421 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.29 3i6rA1 LYS 421 HD2 -0.02 -0.09 0.12 -0.04 1.69 1.66 3i6rA1 LYS 421 HD3 0.11 0.24 0.13 -0.04 1.68 2.11 3i6rA1 LYS 421 HE2 0.07 0.18 0.06 -0.04 2.99 3.26 3i6rA1 LYS 421 HE3 0.01 -0.11 0.04 -0.04 2.99 2.88 3i6rA1 LYS 422 H -0.17 -0.07 -0.66 -0.55 8.42 6.97 3i6rA1 LYS 422 HA -0.28 0.14 0.79 -0.75 4.32 4.21 3i6rA1 LYS 422 HB2 -0.22 0.02 -0.05 -0.04 1.87 1.57 3i6rA1 LYS 422 HB3 -0.26 -0.11 0.13 -0.04 1.79 1.51 3i6rA1 LYS 422 HG2 -0.08 0.03 -0.15 -0.04 1.46 1.22 3i6rA1 LYS 422 HG3 -0.10 0.15 -0.07 -0.04 1.46 1.40 3i6rA1 LYS 422 HD2 -0.11 -0.04 0.03 -0.04 1.69 1.52 3i6rA1 LYS 422 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 3i6rA1 LYS 422 HE2 -0.08 0.07 0.04 -0.04 2.99 2.97 3i6rA1 LYS 422 HE3 -0.10 0.02 0.00 -0.04 2.99 2.87 3i6rA1 LYS 423 H -0.61 0.06 0.07 -0.55 8.42 7.38 3i6rA1 LYS 423 HA -2.58 0.16 0.44 -0.75 4.32 1.59 3i6rA1 LYS 423 HB2 -0.52 0.07 -0.00 -0.04 1.87 1.38 3i6rA1 LYS 423 HB3 -0.46 -0.03 0.04 -0.04 1.79 1.30 3i6rA1 LYS 423 HG2 -0.26 -0.08 0.04 -0.04 1.46 1.12 3i6rA1 LYS 423 HG3 -0.27 0.05 -0.25 -0.04 1.46 0.95 3i6rA1 LYS 423 HD2 -0.07 0.03 -0.10 -0.04 1.69 1.50 3i6rA1 LYS 423 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.56 3i6rA1 LYS 423 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.82 3i6rA1 LYS 423 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 3i6rA1 PRO 424 HA -0.24 0.21 0.27 -0.51 4.44 4.17 3i6rA1 PRO 424 HB2 -0.13 -0.05 -0.20 -0.04 2.28 1.86 3i6rA1 PRO 424 HB3 -0.14 0.03 -0.32 -0.04 2.02 1.55 3i6rA1 PRO 424 HG2 -0.12 -0.09 0.04 -0.04 2.03 1.83 3i6rA1 PRO 424 HG3 -0.03 0.08 0.08 -0.04 2.03 2.13 3i6rA1 PRO 424 HD2 -0.97 -0.01 0.16 -0.04 3.68 2.82 3i6rA1 PRO 424 HD3 -0.63 0.34 0.17 -0.04 3.65 3.49 3i6rA1 LEU 425 H -0.18 0.38 0.28 -0.55 8.37 8.30 3i6rA1 LEU 425 HA -0.13 0.12 0.57 -0.75 4.35 4.16 3i6rA1 LEU 425 HB2 -0.39 -0.08 0.03 -0.04 1.64 1.15 3i6rA1 LEU 425 HB3 -0.14 -0.07 0.05 -0.04 1.64 1.45 3i6rA1 LEU 425 HG -0.10 0.11 0.09 -0.04 1.64 1.69 3i6rA1 LEU 425 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.91 3i6rA1 LEU 425 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 3i6rA1 VAL 426 H -0.08 0.18 0.17 -0.55 8.24 7.96 3i6rA1 VAL 426 HA -0.10 0.20 1.02 -0.75 4.13 4.50 3i6rA1 VAL 426 HB 0.02 -0.06 0.19 -0.04 2.12 2.22 3i6rA1 VAL 426 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3i6rA1 VAL 426 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 3i6rA1 PHE 427 H -0.02 0.82 0.34 -0.55 8.34 8.93 3i6rA1 PHE 427 HA -0.03 0.42 0.98 -0.75 4.62 5.24 3i6rA1 PHE 427 HB2 -0.01 -0.08 -0.12 -0.04 3.15 2.90 3i6rA1 PHE 427 HB3 -0.07 -0.05 -0.18 -0.04 3.06 2.72 3i6rA1 PHE 427 HD2 -0.38 0.05 -0.37 -0.04 7.28 6.54 3i6rA1 PHE 427 HE2 -0.67 0.04 -0.36 -0.04 7.38 6.35 3i6rA1 PHE 427 HZ -0.20 0.06 -0.23 -0.04 7.32 6.91 3i6rA1 VAL 428 H 0.12 0.46 0.31 -0.55 8.24 8.57 3i6rA1 VAL 428 HA 0.11 0.16 0.92 -0.75 4.13 4.56 3i6rA1 VAL 428 HB 0.08 0.03 -0.05 -0.04 2.12 2.13 3i6rA1 VAL 428 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 3i6rA1 VAL 428 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 3i6rA1 LYS 429 H 0.10 0.57 0.23 -0.55 8.42 8.76 3i6rA1 LYS 429 HA 0.05 0.30 1.00 -0.75 4.32 4.92 3i6rA1 LYS 429 HB2 0.11 -0.03 -0.11 -0.04 1.87 1.79 3i6rA1 LYS 429 HB3 0.11 -0.15 0.04 -0.04 1.79 1.75 3i6rA1 LYS 429 HG2 0.09 -0.01 -0.27 -0.04 1.46 1.23 3i6rA1 LYS 429 HG3 0.07 0.14 -0.14 -0.04 1.46 1.48 3i6rA1 LYS 429 HD2 0.12 -0.02 -0.20 -0.04 1.69 1.55 3i6rA1 LYS 429 HD3 0.12 -0.09 -0.18 -0.04 1.68 1.48 3i6rA1 LYS 429 HE2 0.08 -0.01 -0.33 -0.04 2.99 2.69 3i6rA1 LYS 429 HE3 0.08 0.08 -0.33 -0.04 2.99 2.79 3i6rA1 LEU 430 H 0.06 0.60 0.27 -0.55 8.37 8.76 3i6rA1 LEU 430 HA 0.12 0.10 0.82 -0.75 4.35 4.64 3i6rA1 LEU 430 HB2 0.12 0.04 0.03 -0.04 1.64 1.78 3i6rA1 LEU 430 HB3 0.30 0.08 -0.01 -0.04 1.64 1.97 3i6rA1 LEU 430 HG 0.04 0.00 -0.25 -0.04 1.64 1.39 3i6rA1 LEU 430 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 3i6rA1 LEU 430 HD23 0.10 0.00 -0.15 -0.04 0.89 0.80 3i6rA1 ALA 431 H 0.13 0.16 0.14 -0.55 8.40 8.29 3i6rA1 ALA 431 HA 0.11 0.09 0.66 -0.75 4.34 4.45 3i6rA1 ALA 431 HB3 0.05 0.04 0.12 -0.04 1.41 1.59 3i6rA1 PRO 432 HA -0.64 0.20 0.62 -0.51 4.44 4.12 3i6rA1 PRO 432 HB2 -0.08 -0.01 0.01 -0.04 2.28 2.16 3i6rA1 PRO 432 HB3 0.09 0.07 0.02 -0.04 2.02 2.15 3i6rA1 PRO 432 HG2 0.01 -0.11 -0.10 -0.04 2.03 1.80 3i6rA1 PRO 432 HG3 0.08 0.17 -0.07 -0.04 2.03 2.18 3i6rA1 PRO 432 HD2 0.03 0.13 0.07 -0.04 3.68 3.86 3i6rA1 PRO 432 HD3 0.09 0.14 0.01 -0.04 3.65 3.85 3i6rA1 ASP 433 H -0.05 0.10 -0.35 -0.55 8.40 7.55 3i6rA1 ASP 433 HA -0.08 0.14 0.56 -0.75 4.63 4.50 3i6rA1 ASP 433 HB2 -0.02 0.04 0.16 -0.04 2.71 2.85 3i6rA1 ASP 433 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 3i6rA1 LEU 434 H -0.18 0.57 -0.13 -0.55 8.37 8.08 3i6rA1 LEU 434 HA -0.04 0.08 0.75 -0.75 4.35 4.38 3i6rA1 LEU 434 HB2 -0.12 0.05 -0.10 -0.04 1.64 1.44 3i6rA1 LEU 434 HB3 -0.02 -0.08 -0.00 -0.04 1.64 1.50 3i6rA1 LEU 434 HG -0.04 -0.09 -0.65 -0.04 1.64 0.82 3i6rA1 LEU 434 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 3i6rA1 LEU 434 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 3i6rA1 ASN 435 H -0.03 0.08 0.15 -0.55 8.53 8.19 3i6rA1 ASN 435 HA -0.03 0.23 0.71 -0.75 4.76 4.92 3i6rA1 ASN 435 HB2 -0.02 0.10 0.13 -0.04 2.88 3.05 3i6rA1 ASN 435 HB3 -0.01 -0.11 0.12 -0.04 2.79 2.75 3i6rA1 ASN 435 HD21 -0.00 0.09 0.06 -0.04 7.03 7.14 3i6rA1 ASN 435 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 3i6rA1 GLN 436 H 0.00 0.21 0.18 -0.55 8.47 8.32 3i6rA1 GLN 436 HA 0.06 0.13 0.21 -0.75 4.36 4.01 3i6rA1 GLN 436 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 3i6rA1 GLN 436 HB3 0.07 0.08 0.10 -0.04 2.02 2.23 3i6rA1 GLN 436 HG2 0.03 -0.07 0.16 -0.04 2.40 2.48 3i6rA1 GLN 436 HG3 0.05 0.06 0.08 -0.04 2.39 2.54 3i6rA1 GLN 436 HE21 0.06 0.05 0.02 -0.04 6.97 7.06 3i6rA1 GLN 436 HE22 0.03 -0.02 0.05 -0.04 7.69 7.71 3i6rA1 GLU 437 H -0.02 0.02 -0.30 -0.55 8.60 7.75 3i6rA1 GLU 437 HA -0.08 0.17 0.59 -0.75 4.29 4.22 3i6rA1 GLU 437 HB2 -0.03 0.05 0.08 -0.04 2.09 2.16 3i6rA1 GLU 437 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.96 3i6rA1 GLU 437 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 3i6rA1 GLU 437 HG3 -0.02 -0.02 -0.18 -0.04 2.34 2.07 3i6rA1 GLN 438 H -0.02 0.08 -0.01 -0.55 8.47 7.98 3i6rA1 GLN 438 HA -0.00 0.01 0.45 -0.75 4.36 4.07 3i6rA1 GLN 438 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 3i6rA1 GLN 438 HB3 0.01 0.06 0.06 -0.04 2.02 2.12 3i6rA1 GLN 438 HG2 0.00 0.02 0.11 -0.04 2.40 2.49 3i6rA1 GLN 438 HG3 -0.01 -0.08 0.13 -0.04 2.39 2.40 3i6rA1 GLN 438 HE21 -0.00 0.07 0.09 -0.04 6.97 7.08 3i6rA1 GLN 438 HE22 0.00 -0.01 0.07 -0.04 7.69 7.72 3i6rA1 LYS 439 H 0.00 0.34 -0.48 -0.55 8.42 7.73 3i6rA1 LYS 439 HA 0.13 0.04 0.37 -0.75 4.32 4.11 3i6rA1 LYS 439 HB2 0.09 0.10 0.01 -0.04 1.87 2.03 3i6rA1 LYS 439 HB3 0.34 0.02 -0.08 -0.04 1.79 2.02 3i6rA1 LYS 439 HG2 0.27 0.01 -0.07 -0.04 1.46 1.63 3i6rA1 LYS 439 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.21 3i6rA1 LYS 439 HD2 0.10 -0.09 -0.20 -0.04 1.69 1.45 3i6rA1 LYS 439 HD3 0.29 0.01 -0.05 -0.04 1.68 1.88 3i6rA1 LYS 439 HE2 -0.85 -0.02 -0.01 -0.04 2.99 2.06 3i6rA1 LYS 439 HE3 -0.27 0.11 -0.07 -0.04 2.99 2.72 3i6rA1 LYS 440 H -0.19 0.37 -0.05 -0.55 8.42 7.99 3i6rA1 LYS 440 HA -0.44 0.08 0.48 -0.75 4.32 3.69 3i6rA1 LYS 440 HB2 -0.19 0.03 0.22 -0.04 1.87 1.89 3i6rA1 LYS 440 HB3 -0.24 -0.00 0.07 -0.04 1.79 1.58 3i6rA1 LYS 440 HG2 -0.92 0.01 0.08 -0.04 1.46 0.60 3i6rA1 LYS 440 HG3 -0.71 0.15 0.17 -0.04 1.46 1.04 3i6rA1 LYS 440 HD2 -0.16 -0.09 0.05 -0.04 1.69 1.45 3i6rA1 LYS 440 HD3 -0.16 -0.00 0.03 -0.04 1.68 1.51 3i6rA1 LYS 440 HE2 -0.08 0.03 0.01 -0.04 2.99 2.91 3i6rA1 LYS 440 HE3 -0.11 0.00 -0.02 -0.04 2.99 2.82 3i6rA1 GLU 441 H -0.06 0.51 -0.12 -0.55 8.60 8.38 3i6rA1 GLU 441 HA -0.03 0.05 0.42 -0.75 4.29 3.98 3i6rA1 GLU 441 HB2 -0.01 0.12 0.16 -0.04 2.09 2.32 3i6rA1 GLU 441 HB3 -0.00 -0.12 0.04 -0.04 1.99 1.87 3i6rA1 GLU 441 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.32 3i6rA1 GLU 441 HG3 -0.04 0.09 0.05 -0.04 2.34 2.40 3i6rA1 ILE 442 H 0.02 0.43 -0.22 -0.55 8.25 7.92 3i6rA1 ILE 442 HA 0.03 -0.06 0.49 -0.75 4.18 3.89 3i6rA1 ILE 442 HB 0.09 0.16 0.15 -0.04 1.89 2.24 3i6rA1 ILE 442 HG12 0.05 -0.11 -0.01 -0.04 1.49 1.38 3i6rA1 ILE 442 HG13 0.04 0.03 0.08 -0.04 1.21 1.32 3i6rA1 ILE 442 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 3i6rA1 ILE 442 HD13 0.09 0.00 -0.04 -0.04 0.88 0.89 3i6rA1 ALA 443 H 0.05 0.47 -0.13 -0.55 8.40 8.24 3i6rA1 ALA 443 HA 0.06 0.01 0.34 -0.75 4.34 3.99 3i6rA1 ALA 443 HB3 0.10 0.09 -0.03 -0.04 1.41 1.53 3i6rA1 ASP 444 H 0.01 0.38 -0.19 -0.55 8.40 8.04 3i6rA1 ASP 444 HA 0.01 0.08 0.43 -0.75 4.63 4.40 3i6rA1 ASP 444 HB2 0.00 0.13 0.16 -0.04 2.71 2.97 3i6rA1 ASP 444 HB3 0.00 -0.05 0.00 -0.04 2.70 2.62 3i6rA1 VAL 445 H 0.02 0.35 -0.15 -0.55 8.24 7.91 3i6rA1 VAL 445 HA 0.02 -0.01 0.36 -0.75 4.13 3.75 3i6rA1 VAL 445 HB 0.03 0.18 0.20 -0.04 2.12 2.49 3i6rA1 VAL 445 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 3i6rA1 VAL 445 HG23 0.02 -0.00 0.09 -0.04 0.95 1.01 3i6rA1 LEU 446 H 0.03 0.54 -0.16 -0.55 8.37 8.23 3i6rA1 LEU 446 HA 0.03 -0.05 0.38 -0.75 4.35 3.95 3i6rA1 LEU 446 HB2 0.02 0.18 0.07 -0.04 1.64 1.87 3i6rA1 LEU 446 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 3i6rA1 LEU 446 HG 0.04 0.23 -0.07 -0.04 1.64 1.79 3i6rA1 LEU 446 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 3i6rA1 LEU 446 HD23 0.04 -0.05 -0.11 -0.04 0.89 0.73 3i6rA1 LEU 447 H 0.02 0.51 -0.11 -0.55 8.37 8.24 3i6rA1 LEU 447 HA 0.01 0.07 0.56 -0.75 4.35 4.24 3i6rA1 LEU 447 HB2 0.01 0.07 0.21 -0.04 1.64 1.89 3i6rA1 LEU 447 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 3i6rA1 LEU 447 HG 0.02 0.08 0.11 -0.04 1.64 1.81 3i6rA1 LEU 447 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.86 3i6rA1 LEU 447 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 3i6rA1 GLU 448 H 0.01 0.74 0.05 -0.55 8.60 8.86 3i6rA1 GLU 448 HA 0.01 0.01 0.40 -0.75 4.29 3.96 3i6rA1 GLU 448 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3i6rA1 GLU 448 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.87 3i6rA1 GLU 448 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 3i6rA1 GLU 448 HG3 0.01 0.07 0.01 -0.04 2.34 2.38 3i6rA1 THR 449 H 0.02 0.47 -0.20 -0.55 8.28 8.02 3i6rA1 THR 449 HA 0.02 0.11 0.61 -0.75 4.39 4.38 3i6rA1 THR 449 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 3i6rA1 THR 449 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 3i6rA1 ASN 450 H 0.02 0.25 -0.44 -0.55 8.53 7.81 3i6rA1 ASN 450 HA 0.01 0.09 0.33 -0.75 4.76 4.45 3i6rA1 ASN 450 HB2 0.01 0.00 -0.22 -0.04 2.88 2.63 3i6rA1 ASN 450 HB3 0.02 0.01 0.18 -0.04 2.79 2.96 3i6rA1 ASN 450 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 3i6rA1 ASN 450 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 3i6rA1 ILE 451 H 0.03 0.29 -0.01 -0.55 8.25 8.01 3i6rA1 ILE 451 HA 0.04 0.02 0.41 -0.75 4.18 3.90 3i6rA1 ILE 451 HB 0.04 -0.05 0.03 -0.04 1.89 1.87 3i6rA1 ILE 451 HG12 0.11 0.10 0.02 -0.04 1.49 1.68 3i6rA1 ILE 451 HG13 0.07 -0.01 0.03 -0.04 1.21 1.25 3i6rA1 ILE 451 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3i6rA1 ILE 451 HD13 0.06 -0.04 -0.17 -0.04 0.88 0.69 3i6rA1 ASP 452 H 0.09 0.13 0.31 -0.55 8.40 8.39 3i6rA1 ASP 452 HA 0.07 0.12 0.37 -0.75 4.63 4.44 3i6rA1 ASP 452 HB2 0.19 0.03 0.15 -0.04 2.71 3.04 3i6rA1 ASP 452 HB3 0.18 -0.02 0.06 -0.04 2.70 2.88 3i6rA1 GLY 453 H 0.22 0.28 0.05 -0.55 8.43 8.43 3i6rA1 GLY 453 HA2 -0.13 0.24 0.36 -0.51 4.01 3.98 3i6rA1 GLY 453 HA3 -0.48 -0.04 0.28 -0.51 4.01 3.26 3i6rA1 MET 454 H -0.24 0.79 0.28 -0.55 8.47 8.75 3i6rA1 MET 454 HA -0.08 0.04 1.01 -0.75 4.52 4.74 3i6rA1 MET 454 HB2 -0.09 -0.02 -0.05 -0.04 2.15 1.95 3i6rA1 MET 454 HB3 -0.05 -0.01 -0.07 -0.04 2.03 1.86 3i6rA1 MET 454 HG2 -0.11 0.20 -0.06 -0.04 2.63 2.61 3i6rA1 MET 454 HG3 -0.15 -0.08 -0.04 -0.04 2.56 2.26 3i6rA1 MET 454 HE3 -0.02 0.04 -0.22 -0.04 2.10 1.86 3i6rA1 ILE 455 H -0.05 0.60 0.20 -0.55 8.25 8.46 3i6rA1 ILE 455 HA -0.13 0.21 0.87 -0.75 4.18 4.38 3i6rA1 ILE 455 HB 0.04 -0.14 0.00 -0.04 1.89 1.75 3i6rA1 ILE 455 HG12 -0.04 0.05 -0.25 -0.04 1.49 1.19 3i6rA1 ILE 455 HG13 -0.11 -0.03 -0.34 -0.04 1.21 0.70 3i6rA1 ILE 455 HG23 0.03 -0.00 -0.34 -0.04 0.93 0.58 3i6rA1 ILE 455 HD13 0.22 -0.03 -0.32 -0.04 0.88 0.71 3i6rA1 ILE 456 H -0.11 0.83 0.28 -0.55 8.25 8.70 3i6rA1 ILE 456 HA -0.08 0.04 0.95 -0.75 4.18 4.33 3i6rA1 ILE 456 HB -0.20 0.04 0.09 -0.04 1.89 1.77 3i6rA1 ILE 456 HG12 -0.60 -0.03 -0.17 -0.04 1.49 0.65 3i6rA1 ILE 456 HG13 -0.23 -0.14 -0.65 -0.04 1.21 0.16 3i6rA1 ILE 456 HG23 -0.42 0.00 -0.23 -0.04 0.93 0.25 3i6rA1 ILE 456 HD13 -0.28 0.03 -0.13 -0.04 0.88 0.46 3i6rA1 SER 457 H 0.06 0.82 0.39 -0.55 8.46 9.18 3i6rA1 SER 457 HA 0.07 0.15 0.44 -0.75 4.49 4.39 3i6rA1 SER 457 HB2 0.31 0.06 0.08 -0.04 3.95 4.36 3i6rA1 SER 457 HB3 0.33 -0.04 0.04 -0.04 3.93 4.22 3i6rA1 ASN 458 H 0.13 0.57 0.20 -0.55 8.53 8.88 3i6rA1 ASN 458 HA 0.07 0.05 0.53 -0.75 4.76 4.66 3i6rA1 ASN 458 HB2 0.09 -0.00 -0.20 -0.04 2.88 2.73 3i6rA1 ASN 458 HB3 0.07 0.15 -0.02 -0.04 2.79 2.95 3i6rA1 ASN 458 HD21 0.11 -0.02 -0.17 -0.04 7.03 6.91 3i6rA1 ASN 458 HD22 0.11 -0.05 -0.26 -0.04 7.74 7.49 3i6rA1 THR 459 H 0.03 0.05 0.07 -0.55 8.28 7.88 3i6rA1 THR 459 HA 0.03 0.17 0.55 -0.75 4.39 4.39 3i6rA1 THR 459 HB -0.00 -0.08 -0.17 -0.04 4.32 4.03 3i6rA1 THR 459 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.95 3i6rA1 THR 460 H 0.03 0.36 0.33 -0.55 8.28 8.45 3i6rA1 THR 460 HA 0.01 0.24 1.03 -0.75 4.39 4.91 3i6rA1 THR 460 HB 0.02 0.12 0.00 -0.04 4.32 4.42 3i6rA1 THR 460 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 3i6rA1 THR 461 H 0.00 0.19 0.18 -0.55 8.28 8.10 3i6rA1 THR 461 HA 0.01 0.31 0.98 -0.75 4.39 4.93 3i6rA1 THR 461 HB -0.00 0.07 0.22 -0.04 4.32 4.57 3i6rA1 THR 461 HG23 -0.01 0.07 -0.10 -0.04 1.22 1.13 3i6rA1 GLN 462 H 0.01 0.01 -0.13 -0.55 8.47 7.82 3i6rA1 GLN 462 HA 0.00 0.26 0.60 -0.75 4.36 4.47 3i6rA1 GLN 462 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 3i6rA1 GLN 462 HB3 -0.00 0.05 0.16 -0.04 2.02 2.19 3i6rA1 GLN 462 HG2 -0.01 -0.19 -0.02 -0.04 2.40 2.14 3i6rA1 GLN 462 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.38 3i6rA1 GLN 462 HE21 -0.01 0.06 -0.06 -0.04 6.97 6.92 3i6rA1 GLN 462 HE22 -0.01 -0.09 -0.06 -0.04 7.69 7.49 3i6rA1 ILE 463 H 0.03 0.19 -0.37 -0.55 8.25 7.55 3i6rA1 ILE 463 HA 0.02 0.18 1.00 -0.75 4.18 4.63 3i6rA1 ILE 463 HB 0.07 0.03 -0.02 -0.04 1.89 1.93 3i6rA1 ILE 463 HG12 0.03 0.12 -0.19 -0.04 1.49 1.41 3i6rA1 ILE 463 HG13 0.04 -0.17 -0.27 -0.04 1.21 0.76 3i6rA1 ILE 463 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.80 3i6rA1 ILE 463 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 3i6rA1 ASN 464 H 0.01 0.08 0.14 -0.55 8.53 8.22 3i6rA1 ASN 464 HA 0.04 0.30 0.84 -0.75 4.76 5.18 3i6rA1 ASN 464 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 3i6rA1 ASN 464 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 3i6rA1 ASN 464 HD21 0.01 0.04 -0.13 -0.04 7.03 6.91 3i6rA1 ASN 464 HD22 0.03 0.08 -0.06 -0.04 7.74 7.75 3i6rA1 ASP 465 H -0.00 -0.01 0.06 -0.55 8.40 7.90 3i6rA1 ASP 465 HA -0.02 0.13 0.22 -0.75 4.63 4.20 3i6rA1 ASP 465 HB2 -0.04 -0.02 -0.05 -0.04 2.71 2.57 3i6rA1 ASP 465 HB3 -0.03 0.05 0.09 -0.04 2.70 2.76 3i6rA1 ILE 466 H -0.03 0.06 -0.67 -0.55 8.25 7.06 3i6rA1 ILE 466 HA -0.18 0.07 0.55 -0.75 4.18 3.86 3i6rA1 ILE 466 HB -0.27 0.05 -0.05 -0.04 1.89 1.58 3i6rA1 ILE 466 HG12 -0.32 -0.00 -0.13 -0.04 1.49 0.99 3i6rA1 ILE 466 HG13 -0.14 -0.03 -0.18 -0.04 1.21 0.82 3i6rA1 ILE 466 HG23 -0.99 -0.04 -0.12 -0.04 0.93 -0.27 3i6rA1 ILE 466 HD13 0.14 0.01 -0.22 -0.04 0.88 0.77 3i6rA1 LYS 467 H -0.12 0.19 0.21 -0.55 8.42 8.15 3i6rA1 LYS 467 HA -0.03 0.17 0.34 -0.75 4.32 4.04 3i6rA1 LYS 467 HB2 -0.07 -0.08 0.16 -0.04 1.87 1.84 3i6rA1 LYS 467 HB3 -0.04 0.05 0.03 -0.04 1.79 1.79 3i6rA1 LYS 467 HG2 -0.04 0.05 0.03 -0.04 1.46 1.46 3i6rA1 LYS 467 HG3 -0.06 0.08 0.12 -0.04 1.46 1.56 3i6rA1 LYS 467 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3i6rA1 LYS 467 HD3 -0.03 0.03 0.03 -0.04 1.68 1.66 3i6rA1 LYS 467 HE2 -0.05 -0.06 0.05 -0.04 2.99 2.89 3i6rA1 LYS 467 HE3 -0.04 0.02 0.02 -0.04 2.99 2.96 3i6rA1 SER 468 H -0.14 0.03 -0.10 -0.55 8.46 7.71 3i6rA1 SER 468 HA 0.01 0.12 0.36 -0.75 4.49 4.23 3i6rA1 SER 468 HB2 -0.04 -0.02 -0.07 -0.04 3.95 3.78 3i6rA1 SER 468 HB3 0.10 0.09 0.06 -0.04 3.93 4.14 3i6rA1 PHE 469 H 0.05 0.19 -0.75 -0.55 8.34 7.28 3i6rA1 PHE 469 HA -0.08 0.10 0.34 -0.75 4.62 4.22 3i6rA1 PHE 469 HB2 -0.01 0.11 -0.09 -0.04 3.15 3.12 3i6rA1 PHE 469 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.02 3i6rA1 PHE 469 HD2 0.01 0.03 -0.45 -0.04 7.28 6.82 3i6rA1 PHE 469 HE2 0.08 0.06 -0.56 -0.04 7.38 6.92 3i6rA1 PHE 469 HZ 0.12 0.08 -0.36 -0.04 7.32 7.13 3i6rA1 GLU 470 H 0.05 0.38 -0.36 -0.55 8.60 8.12 3i6rA1 GLU 470 HA 0.03 0.08 0.26 -0.75 4.29 3.91 3i6rA1 GLU 470 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 3i6rA1 GLU 470 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 3i6rA1 GLU 470 HG2 -0.00 0.12 0.08 -0.04 2.34 2.50 3i6rA1 GLU 470 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.16 3i6rA1 ASN 471 H -0.03 0.12 -0.21 -0.55 8.53 7.87 3i6rA1 ASN 471 HA -0.03 0.16 0.69 -0.75 4.76 4.82 3i6rA1 ASN 471 HB2 -0.06 -0.01 0.14 -0.04 2.88 2.91 3i6rA1 ASN 471 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.72 3i6rA1 ASN 471 HD21 -0.11 -0.01 -0.02 -0.04 7.03 6.85 3i6rA1 ASN 471 HD22 -0.07 -0.01 -0.00 -0.04 7.74 7.61 3i6rA1 LYS 472 H -0.04 0.50 -0.51 -0.55 8.42 7.81 3i6rA1 LYS 472 HA -0.13 0.12 0.52 -0.75 4.32 4.08 3i6rA1 LYS 472 HB2 -0.14 0.13 -0.01 -0.04 1.87 1.81 3i6rA1 LYS 472 HB3 -0.19 -0.06 -0.09 -0.04 1.79 1.42 3i6rA1 LYS 472 HG2 -0.20 -0.03 -0.11 -0.04 1.46 1.08 3i6rA1 LYS 472 HG3 -0.47 -0.07 -0.11 -0.04 1.46 0.76 3i6rA1 LYS 472 HD2 -0.79 0.00 -0.11 -0.04 1.69 0.75 3i6rA1 LYS 472 HD3 -0.37 0.05 -0.38 -0.04 1.68 0.94 3i6rA1 LYS 472 HE2 -1.77 -0.07 -0.09 -0.04 2.99 1.03 3i6rA1 LYS 472 HE3 -1.13 0.02 -0.08 -0.04 2.99 1.75 3i6rA1 LYS 473 H -0.03 0.17 0.10 -0.55 8.42 8.10 3i6rA1 LYS 473 HA -0.03 0.18 0.88 -0.75 4.32 4.60 3i6rA1 LYS 473 HB2 -0.02 0.05 -0.03 -0.04 1.87 1.83 3i6rA1 LYS 473 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 3i6rA1 LYS 473 HG2 -0.02 -0.07 -0.02 -0.04 1.46 1.31 3i6rA1 LYS 473 HG3 -0.02 0.04 0.06 -0.04 1.46 1.50 3i6rA1 LYS 473 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3i6rA1 LYS 473 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.65 3i6rA1 LYS 473 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 3i6rA1 LYS 473 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 3i6rA1 GLY 474 H -0.03 0.21 0.18 -0.55 8.43 8.25 3i6rA1 GLY 474 HA2 -0.04 -0.09 0.29 -0.51 4.01 3.65 3i6rA1 GLY 474 HA3 -0.05 0.43 0.92 -0.51 4.01 4.81 3i6rA1 GLY 475 H -0.05 0.38 0.30 -0.55 8.43 8.51 3i6rA1 GLY 475 HA2 -0.01 0.28 0.70 -0.51 4.01 4.47 3i6rA1 GLY 475 HA3 -0.02 -0.06 0.21 -0.51 4.01 3.62 3i6rA1 VAL 476 H 0.02 0.62 0.40 -0.55 8.24 8.73 3i6rA1 VAL 476 HA 0.04 0.31 0.98 -0.75 4.13 4.71 3i6rA1 VAL 476 HB 0.08 -0.07 0.15 -0.04 2.12 2.24 3i6rA1 VAL 476 HG13 0.20 -0.02 -0.14 -0.04 0.97 0.97 3i6rA1 VAL 476 HG23 0.13 0.03 -0.07 -0.04 0.95 1.00 3i6rA1 SER 477 H 0.11 0.98 0.50 -0.55 8.46 9.49 3i6rA1 SER 477 HA 0.07 0.18 0.91 -0.75 4.49 4.89 3i6rA1 SER 477 HB2 0.06 -0.03 0.06 -0.04 3.95 4.00 3i6rA1 SER 477 HB3 0.04 -0.16 0.14 -0.04 3.93 3.90 3i6rA1 GLY 478 H 0.13 0.07 0.20 -0.55 8.43 8.29 3i6rA1 GLY 478 HA2 0.33 -0.06 0.39 -0.51 4.01 4.16 3i6rA1 GLY 478 HA3 0.29 0.33 0.90 -0.51 4.01 5.03 3i6rA1 ALA 479 H 0.22 0.72 0.36 -0.55 8.40 9.15 3i6rA1 ALA 479 HA 0.24 0.04 0.41 -0.75 4.34 4.28 3i6rA1 ALA 479 HB3 -0.10 0.09 0.16 -0.04 1.41 1.51 3i6rA1 LYS 480 H 0.07 0.17 -0.29 -0.55 8.42 7.82 3i6rA1 LYS 480 HA 0.03 0.12 0.44 -0.75 4.32 4.16 3i6rA1 LYS 480 HB2 0.06 0.01 -0.08 -0.04 1.87 1.82 3i6rA1 LYS 480 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 3i6rA1 LYS 480 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 3i6rA1 LYS 480 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.29 3i6rA1 LYS 480 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 3i6rA1 LYS 480 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.67 3i6rA1 LYS 480 HE2 -0.06 0.05 -0.05 -0.04 2.99 2.89 3i6rA1 LYS 480 HE3 -0.06 -0.07 -0.12 -0.04 2.99 2.70 3i6rA1 LEU 481 H 0.10 0.45 -0.37 -0.55 8.37 8.01 3i6rA1 LEU 481 HA 0.06 0.10 0.65 -0.75 4.35 4.41 3i6rA1 LEU 481 HB2 0.08 0.01 -0.05 -0.04 1.64 1.63 3i6rA1 LEU 481 HB3 0.09 0.07 -0.01 -0.04 1.64 1.75 3i6rA1 LEU 481 HG 0.08 0.00 -0.04 -0.04 1.64 1.64 3i6rA1 LEU 481 HD13 0.07 0.00 0.08 -0.04 0.93 1.04 3i6rA1 LEU 481 HD23 0.06 0.05 0.03 -0.04 0.89 1.00 3i6rA1 LYS 482 H 0.09 0.32 -0.24 -0.55 8.42 8.04 3i6rA1 LYS 482 HA 0.08 0.22 0.32 -0.75 4.32 4.18 3i6rA1 LYS 482 HB2 0.13 -0.02 0.29 -0.04 1.87 2.23 3i6rA1 LYS 482 HB3 0.08 0.06 0.23 -0.04 1.79 2.12 3i6rA1 LYS 482 HG2 0.06 -0.01 -0.24 -0.04 1.46 1.24 3i6rA1 LYS 482 HG3 0.09 -0.01 -0.04 -0.04 1.46 1.45 3i6rA1 LYS 482 HD2 0.13 0.05 0.14 -0.04 1.69 1.97 3i6rA1 LYS 482 HD3 0.07 -0.00 0.02 -0.04 1.68 1.73 3i6rA1 LYS 482 HE2 0.10 -0.07 0.05 -0.04 2.99 3.02 3i6rA1 LYS 482 HE3 0.08 -0.11 0.04 -0.04 2.99 2.97 3i6rA1 ASP 483 H 0.05 0.18 -0.08 -0.55 8.40 8.00 3i6rA1 ASP 483 HA 0.04 0.11 0.45 -0.75 4.63 4.47 3i6rA1 ASP 483 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 3i6rA1 ASP 483 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 3i6rA1 ILE 484 H 0.05 0.12 -0.21 -0.55 8.25 7.65 3i6rA1 ILE 484 HA 0.04 0.06 0.47 -0.75 4.18 3.99 3i6rA1 ILE 484 HB 0.05 0.07 0.16 -0.04 1.89 2.13 3i6rA1 ILE 484 HG12 0.01 0.02 0.05 -0.04 1.49 1.53 3i6rA1 ILE 484 HG13 0.03 -0.02 0.06 -0.04 1.21 1.23 3i6rA1 ILE 484 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 3i6rA1 ILE 484 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 3i6rA1 SER 485 H 0.08 0.66 -0.04 -0.55 8.46 8.61 3i6rA1 SER 485 HA 0.20 0.00 0.34 -0.75 4.49 4.27 3i6rA1 SER 485 HB2 0.08 0.11 0.03 -0.04 3.95 4.13 3i6rA1 SER 485 HB3 0.10 -0.07 0.17 -0.04 3.93 4.09 3i6rA1 THR 486 H 0.06 0.45 -0.18 -0.55 8.28 8.07 3i6rA1 THR 486 HA 0.02 0.06 0.47 -0.75 4.39 4.18 3i6rA1 THR 486 HB 0.04 0.03 0.14 -0.04 4.32 4.49 3i6rA1 THR 486 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 3i6rA1 LYS 487 H 0.06 0.52 -0.08 -0.55 8.42 8.37 3i6rA1 LYS 487 HA 0.05 0.02 0.44 -0.75 4.32 4.08 3i6rA1 LYS 487 HB2 0.04 0.02 0.17 -0.04 1.87 2.06 3i6rA1 LYS 487 HB3 0.07 0.18 0.22 -0.04 1.79 2.21 3i6rA1 LYS 487 HG2 0.07 -0.02 -0.14 -0.04 1.46 1.33 3i6rA1 LYS 487 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 3i6rA1 LYS 487 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 3i6rA1 LYS 487 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 3i6rA1 LYS 487 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 3i6rA1 LYS 487 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3i6rA1 PHE 488 H 0.22 0.40 -0.29 -0.55 8.34 8.12 3i6rA1 PHE 488 HA 0.03 -0.03 0.46 -0.75 4.62 4.32 3i6rA1 PHE 488 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 3i6rA1 PHE 488 HB3 0.02 0.16 0.08 -0.04 3.06 3.28 3i6rA1 PHE 488 HD2 0.04 -0.04 0.03 -0.04 7.28 7.27 3i6rA1 PHE 488 HE2 0.06 -0.03 -0.25 -0.04 7.38 7.12 3i6rA1 PHE 488 HZ 0.05 -0.04 -0.08 -0.04 7.32 7.21 3i6rA1 ILE 489 H 0.06 0.44 -0.21 -0.55 8.25 7.99 3i6rA1 ILE 489 HA -0.17 -0.03 0.38 -0.75 4.18 3.61 3i6rA1 ILE 489 HB -0.03 0.16 0.17 -0.04 1.89 2.14 3i6rA1 ILE 489 HG12 -0.13 -0.05 -0.03 -0.04 1.49 1.24 3i6rA1 ILE 489 HG13 -0.05 0.21 0.06 -0.04 1.21 1.39 3i6rA1 ILE 489 HG23 -0.15 0.05 -0.36 -0.04 0.93 0.43 3i6rA1 ILE 489 HD13 -0.05 -0.04 -0.03 -0.04 0.88 0.72 3i6rA1 CYS 490 H 0.03 0.43 -0.11 -0.55 8.50 8.31 3i6rA1 CYS 490 HA 0.13 0.26 0.45 -0.75 4.58 4.66 3i6rA1 CYS 490 HB2 0.04 0.08 0.21 -0.04 2.97 3.27 3i6rA1 CYS 490 HB3 0.03 -0.06 0.00 -0.04 2.97 2.91 3i6rA1 GLU 491 H 0.04 0.46 -0.08 -0.55 8.60 8.47 3i6rA1 GLU 491 HA -0.35 0.01 0.43 -0.75 4.29 3.62 3i6rA1 GLU 491 HB2 0.20 0.09 0.17 -0.04 2.09 2.51 3i6rA1 GLU 491 HB3 -0.03 -0.08 0.03 -0.04 1.99 1.86 3i6rA1 GLU 491 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 3i6rA1 GLU 491 HG3 0.04 0.16 0.13 -0.04 2.34 2.63 3i6rA1 MET 492 H -0.01 0.53 -0.08 -0.55 8.47 8.37 3i6rA1 MET 492 HA 0.13 -0.06 0.36 -0.75 4.52 4.19 3i6rA1 MET 492 HB2 -0.17 0.17 0.06 -0.04 2.15 2.18 3i6rA1 MET 492 HB3 -0.05 -0.02 -0.03 -0.04 2.03 1.89 3i6rA1 MET 492 HG2 -0.04 0.08 0.05 -0.04 2.63 2.68 3i6rA1 MET 492 HG3 -0.36 -0.04 -0.04 -0.04 2.56 2.08 3i6rA1 MET 492 HE3 0.07 -0.02 -0.08 -0.04 2.10 2.04 3i6rA1 TYR 493 H 0.06 0.52 -0.31 -0.55 8.29 8.01 3i6rA1 TYR 493 HA -0.09 0.02 0.53 -0.75 4.56 4.27 3i6rA1 TYR 493 HB2 -0.09 0.15 0.16 -0.04 3.06 3.25 3i6rA1 TYR 493 HB3 -0.06 0.12 0.19 -0.04 2.98 3.18 3i6rA1 TYR 493 HD2 -0.19 0.02 0.05 -0.04 7.15 6.99 3i6rA1 TYR 493 HE2 -0.23 0.05 0.02 -0.04 6.85 6.65 3i6rA1 ASN 494 H -0.07 0.52 -0.06 -0.55 8.53 8.37 3i6rA1 ASN 494 HA -0.17 0.07 0.57 -0.75 4.76 4.47 3i6rA1 ASN 494 HB2 -0.30 0.12 0.27 -0.04 2.88 2.93 3i6rA1 ASN 494 HB3 -0.12 -0.09 0.03 -0.04 2.79 2.57 3i6rA1 ASN 494 HD21 0.06 -0.01 0.00 -0.04 7.03 7.04 3i6rA1 ASN 494 HD22 -0.05 -0.08 0.02 -0.04 7.74 7.59 3i6rA1 TYR 495 H -0.25 0.71 0.13 -0.55 8.29 8.33 3i6rA1 TYR 495 HA 0.00 0.03 0.39 -0.75 4.56 4.23 3i6rA1 TYR 495 HB2 0.03 0.03 0.06 -0.04 3.06 3.14 3i6rA1 TYR 495 HB3 0.02 -0.07 0.10 -0.04 2.98 2.99 3i6rA1 TYR 495 HD2 0.06 0.00 -0.14 -0.04 7.15 7.03 3i6rA1 TYR 495 HE2 0.07 -0.05 -0.04 -0.04 6.85 6.79 3i6rA1 THR 496 H 0.03 0.42 -0.43 -0.55 8.28 7.76 3i6rA1 THR 496 HA 0.03 0.16 0.83 -0.75 4.39 4.66 3i6rA1 THR 496 HB 0.00 -0.08 0.17 -0.04 4.32 4.37 3i6rA1 THR 496 HG23 0.05 -0.00 0.00 -0.04 1.22 1.23 3i6rA1 ASN 497 H -0.06 0.43 -0.38 -0.55 8.53 7.97 3i6rA1 ASN 497 HA -0.12 0.11 0.37 -0.75 4.76 4.36 3i6rA1 ASN 497 HB2 -0.05 0.12 -0.25 -0.04 2.88 2.66 3i6rA1 ASN 497 HB3 -0.06 -0.02 0.14 -0.04 2.79 2.80 3i6rA1 ASN 497 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 3i6rA1 ASN 497 HD22 -0.01 0.02 -0.19 -0.04 7.74 7.52 3i6rA1 LYS 498 H -0.21 0.16 -0.46 -0.55 8.42 7.36 3i6rA1 LYS 498 HA -0.48 0.04 0.29 -0.75 4.32 3.42 3i6rA1 LYS 498 HB2 -0.23 0.28 0.20 -0.04 1.87 2.08 3i6rA1 LYS 498 HB3 -0.33 -0.04 0.12 -0.04 1.79 1.51 3i6rA1 LYS 498 HG2 -1.35 0.05 -0.11 -0.04 1.46 0.02 3i6rA1 LYS 498 HG3 -0.45 -0.12 -0.53 -0.04 1.46 0.33 3i6rA1 LYS 498 HD2 -0.26 -0.01 -0.05 -0.04 1.69 1.33 3i6rA1 LYS 498 HD3 -0.41 0.02 -0.02 -0.04 1.68 1.23 3i6rA1 LYS 498 HE2 -0.71 0.00 -0.07 -0.04 2.99 2.18 3i6rA1 LYS 498 HE3 -0.27 -0.05 -0.03 -0.04 2.99 2.60 3i6rA1 GLN 499 H -0.08 0.41 -0.46 -0.55 8.47 7.80 3i6rA1 GLN 499 HA -0.03 0.05 0.49 -0.75 4.36 4.11 3i6rA1 GLN 499 HB2 -0.02 0.13 0.13 -0.04 2.15 2.35 3i6rA1 GLN 499 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 3i6rA1 GLN 499 HG2 -0.04 0.09 -0.03 -0.04 2.40 2.37 3i6rA1 GLN 499 HG3 -0.02 -0.09 0.01 -0.04 2.39 2.26 3i6rA1 GLN 499 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.82 3i6rA1 GLN 499 HE22 -0.04 0.08 -0.00 -0.04 7.69 7.69 3i6rA1 ILE 500 H -0.00 0.04 -0.21 -0.55 8.25 7.53 3i6rA1 ILE 500 HA -0.01 0.27 0.70 -0.75 4.18 4.39 3i6rA1 ILE 500 HB -0.00 -0.07 0.03 -0.04 1.89 1.80 3i6rA1 ILE 500 HG12 -0.00 -0.06 -0.18 -0.04 1.49 1.21 3i6rA1 ILE 500 HG13 0.00 -0.12 -0.15 -0.04 1.21 0.91 3i6rA1 ILE 500 HG23 -0.03 0.02 -0.30 -0.04 0.93 0.58 3i6rA1 ILE 500 HD13 0.00 0.04 -0.15 -0.04 0.88 0.74 3i6rA1 PRO 501 HA -0.08 0.11 0.50 -0.51 4.44 4.46 3i6rA1 PRO 501 HB2 -0.19 -0.08 0.12 -0.04 2.28 2.09 3i6rA1 PRO 501 HB3 -0.13 -0.00 0.16 -0.04 2.02 2.01 3i6rA1 PRO 501 HG2 -0.04 0.08 0.22 -0.04 2.03 2.25 3i6rA1 PRO 501 HG3 -0.05 0.05 0.15 -0.04 2.03 2.13 3i6rA1 PRO 501 HD2 -0.04 0.21 0.17 -0.04 3.68 3.98 3i6rA1 PRO 501 HD3 -0.02 0.34 0.37 -0.04 3.65 4.29 3i6rA1 ILE 502 H -0.19 0.20 0.29 -0.55 8.25 8.01 3i6rA1 ILE 502 HA -0.23 0.27 1.19 -0.75 4.18 4.66 3i6rA1 ILE 502 HB -0.24 0.17 0.18 -0.04 1.89 1.96 3i6rA1 ILE 502 HG12 -0.13 -0.02 -0.22 -0.04 1.49 1.08 3i6rA1 ILE 502 HG13 -0.09 0.17 -0.09 -0.04 1.21 1.16 3i6rA1 ILE 502 HG23 -0.19 -0.04 -0.26 -0.04 0.93 0.40 3i6rA1 ILE 502 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.56 3i6rA1 ILE 503 H -0.26 0.76 0.37 -0.55 8.25 8.57 3i6rA1 ILE 503 HA -0.23 0.13 0.94 -0.75 4.18 4.27 3i6rA1 ILE 503 HB -0.22 -0.09 0.00 -0.04 1.89 1.54 3i6rA1 ILE 503 HG12 -0.37 -0.04 -0.26 -0.04 1.49 0.77 3i6rA1 ILE 503 HG13 -0.41 0.05 -0.21 -0.04 1.21 0.60 3i6rA1 ILE 503 HG23 -0.01 -0.01 -0.39 -0.04 0.93 0.48 3i6rA1 ILE 503 HD13 -0.91 -0.01 -0.38 -0.04 0.88 -0.47 3i6rA1 ALA 504 H -0.11 0.68 0.26 -0.55 8.40 8.68 3i6rA1 ALA 504 HA -0.07 0.38 0.74 -0.75 4.34 4.63 3i6rA1 ALA 504 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.35 3i6rA1 SER 505 H -0.01 0.92 0.48 -0.55 8.46 9.31 3i6rA1 SER 505 HA 0.03 -0.03 0.41 -0.75 4.49 4.15 3i6rA1 SER 505 HB2 0.04 0.03 0.01 -0.04 3.95 3.99 3i6rA1 SER 505 HB3 0.03 0.03 -0.27 -0.04 3.93 3.69 3i6rA1 GLY 506 H 0.06 0.24 0.18 -0.55 8.43 8.36 3i6rA1 GLY 506 HA2 0.03 0.14 0.35 -0.51 4.01 4.02 3i6rA1 GLY 506 HA3 0.04 -0.03 0.33 -0.51 4.01 3.85 3i6rA1 GLY 507 H -0.01 -0.03 0.19 -0.55 8.43 8.03 3i6rA1 GLY 507 HA2 0.19 -0.11 0.03 -0.51 4.01 3.61 3i6rA1 GLY 507 HA3 0.12 0.24 0.74 -0.51 4.01 4.59 3i6rA1 ILE 508 H -0.10 -0.02 0.01 -0.55 8.25 7.59 3i6rA1 ILE 508 HA 0.09 0.15 0.66 -0.75 4.18 4.33 3i6rA1 ILE 508 HB -0.02 -0.03 0.04 -0.04 1.89 1.84 3i6rA1 ILE 508 HG12 0.05 0.16 -0.31 -0.04 1.49 1.35 3i6rA1 ILE 508 HG13 0.02 -0.22 -0.44 -0.04 1.21 0.54 3i6rA1 ILE 508 HG23 0.10 0.01 -0.33 -0.04 0.93 0.67 3i6rA1 ILE 508 HD13 0.05 0.07 -0.16 -0.04 0.88 0.80 3i6rA1 PHE 509 H 0.24 0.03 0.20 -0.55 8.34 8.26 3i6rA1 PHE 509 HA 0.04 0.17 0.93 -0.75 4.62 5.01 3i6rA1 PHE 509 HB2 0.02 0.02 0.02 -0.04 3.15 3.17 3i6rA1 PHE 509 HB3 0.02 0.07 -0.00 -0.04 3.06 3.11 3i6rA1 PHE 509 HD2 0.07 0.11 -0.16 -0.04 7.28 7.25 3i6rA1 PHE 509 HE2 0.18 -0.01 -0.19 -0.04 7.38 7.32 3i6rA1 PHE 509 HZ 0.17 0.02 -0.04 -0.04 7.32 7.42 3i6rA1 SER 510 H 0.14 -0.09 0.19 -0.55 8.46 8.15 3i6rA1 SER 510 HA 0.04 0.35 0.94 -0.75 4.49 5.07 3i6rA1 SER 510 HB2 0.04 0.02 0.16 -0.04 3.95 4.12 3i6rA1 SER 510 HB3 0.07 0.14 -0.03 -0.04 3.93 4.07 3i6rA1 GLY 511 H 0.03 0.24 0.12 -0.55 8.43 8.27 3i6rA1 GLY 511 HA2 0.11 0.18 0.46 -0.51 4.01 4.25 3i6rA1 GLY 511 HA3 0.07 0.12 0.06 -0.51 4.01 3.75 3i6rA1 LEU 512 H 0.05 0.06 -0.15 -0.55 8.37 7.79 3i6rA1 LEU 512 HA 0.06 0.19 0.42 -0.75 4.35 4.26 3i6rA1 LEU 512 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 3i6rA1 LEU 512 HB3 0.05 -0.13 0.07 -0.04 1.64 1.59 3i6rA1 LEU 512 HG 0.04 -0.01 -0.21 -0.04 1.64 1.42 3i6rA1 LEU 512 HD13 0.04 0.03 -0.01 -0.04 0.93 0.95 3i6rA1 LEU 512 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3i6rA1 ASP 513 H 0.07 -0.04 -0.20 -0.55 8.40 7.69 3i6rA1 ASP 513 HA 0.07 0.12 0.35 -0.75 4.63 4.41 3i6rA1 ASP 513 HB2 0.11 0.02 0.17 -0.04 2.71 2.97 3i6rA1 ASP 513 HB3 0.10 0.11 0.07 -0.04 2.70 2.95 3i6rA1 ALA 514 H 0.11 0.39 -0.38 -0.55 8.40 7.97 3i6rA1 ALA 514 HA 0.10 0.00 0.35 -0.75 4.34 4.03 3i6rA1 ALA 514 HB3 0.25 0.05 0.01 -0.04 1.41 1.68 3i6rA1 LEU 515 H 0.06 0.54 -0.08 -0.55 8.37 8.35 3i6rA1 LEU 515 HA -0.03 0.06 0.39 -0.75 4.35 4.02 3i6rA1 LEU 515 HB2 0.04 0.04 0.10 -0.04 1.64 1.78 3i6rA1 LEU 515 HB3 0.04 0.03 0.11 -0.04 1.64 1.78 3i6rA1 LEU 515 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 3i6rA1 LEU 515 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 3i6rA1 LEU 515 HD23 0.11 0.00 -0.07 -0.04 0.89 0.88 3i6rA1 GLU 516 H 0.03 0.51 -0.21 -0.55 8.60 8.38 3i6rA1 GLU 516 HA 0.01 0.06 0.39 -0.75 4.29 4.00 3i6rA1 GLU 516 HB2 0.03 0.10 0.09 -0.04 2.09 2.28 3i6rA1 GLU 516 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.92 3i6rA1 GLU 516 HG2 0.03 0.01 -0.01 -0.04 2.34 2.34 3i6rA1 GLU 516 HG3 0.04 0.22 -0.01 -0.04 2.34 2.55 3i6rA1 LYS 517 H 0.00 0.37 -0.29 -0.55 8.42 7.94 3i6rA1 LYS 517 HA -0.03 0.03 0.49 -0.75 4.32 4.05 3i6rA1 LYS 517 HB2 -0.03 0.17 0.07 -0.04 1.87 2.05 3i6rA1 LYS 517 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 3i6rA1 LYS 517 HG2 0.02 0.29 0.04 -0.04 1.46 1.77 3i6rA1 LYS 517 HG3 0.02 -0.14 -0.11 -0.04 1.46 1.19 3i6rA1 LYS 517 HD2 -0.00 -0.00 -0.11 -0.04 1.69 1.53 3i6rA1 LYS 517 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 3i6rA1 LYS 517 HE2 0.04 -0.01 -0.12 -0.04 2.99 2.87 3i6rA1 LYS 517 HE3 0.04 -0.15 -0.27 -0.04 2.99 2.57 3i6rA1 ILE 518 H -0.06 0.43 -0.14 -0.55 8.25 7.93 3i6rA1 ILE 518 HA -0.15 0.18 0.48 -0.75 4.18 3.94 3i6rA1 ILE 518 HB -0.10 -0.02 0.15 -0.04 1.89 1.87 3i6rA1 ILE 518 HG12 -0.17 0.21 -0.09 -0.04 1.49 1.39 3i6rA1 ILE 518 HG13 -0.13 -0.10 -0.12 -0.04 1.21 0.81 3i6rA1 ILE 518 HG23 -0.17 0.04 -0.26 -0.04 0.93 0.50 3i6rA1 ILE 518 HD13 -0.15 -0.04 -0.16 -0.04 0.88 0.49 3i6rA1 GLU 519 H -0.06 0.75 0.02 -0.55 8.60 8.77 3i6rA1 GLU 519 HA -0.04 0.14 0.55 -0.75 4.29 4.19 3i6rA1 GLU 519 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 3i6rA1 GLU 519 HB3 0.04 0.04 -0.15 -0.04 1.99 1.88 3i6rA1 GLU 519 HG2 0.03 0.08 0.10 -0.04 2.34 2.50 3i6rA1 GLU 519 HG3 -0.05 -0.01 0.07 -0.04 2.34 2.31 3i6rA1 ALA 520 H -0.06 0.24 -0.60 -0.55 8.40 7.43 3i6rA1 ALA 520 HA 0.05 0.05 0.51 -0.75 4.34 4.19 3i6rA1 ALA 520 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3i6rA1 GLY 521 H -0.23 0.20 -0.24 -0.55 8.43 7.61 3i6rA1 GLY 521 HA2 -0.85 0.00 0.18 -0.51 4.01 2.84 3i6rA1 GLY 521 HA3 -1.26 0.17 0.81 -0.51 4.01 3.22 3i6rA1 ALA 522 H -0.24 0.26 0.26 -0.55 8.40 8.13 3i6rA1 ALA 522 HA -0.25 0.10 0.74 -0.75 4.34 4.18 3i6rA1 ALA 522 HB3 -0.16 -0.02 -0.17 -0.04 1.41 1.01 3i6rA1 SER 523 H -0.23 0.55 0.40 -0.55 8.46 8.63 3i6rA1 SER 523 HA -0.18 0.14 0.72 -0.75 4.49 4.41 3i6rA1 SER 523 HB2 -0.24 -0.04 0.14 -0.04 3.95 3.78 3i6rA1 SER 523 HB3 -0.17 0.01 0.05 -0.04 3.93 3.78 3i6rA1 VAL 524 H -0.27 0.22 0.24 -0.55 8.24 7.88 3i6rA1 VAL 524 HA -0.32 0.26 0.89 -0.75 4.13 4.21 3i6rA1 VAL 524 HB -0.32 -0.07 -0.22 -0.04 2.12 1.48 3i6rA1 VAL 524 HG13 -0.79 0.04 -0.15 -0.04 0.97 0.03 3i6rA1 VAL 524 HG23 -0.72 0.01 -0.23 -0.04 0.95 -0.03 3i6rA1 CYS 525 H -0.19 0.87 0.33 -0.55 8.50 8.96 3i6rA1 CYS 525 HA -0.03 0.14 1.03 -0.75 4.58 4.96 3i6rA1 CYS 525 HB2 -0.14 0.09 0.04 -0.04 2.97 2.90 3i6rA1 CYS 525 HB3 0.13 -0.09 -0.08 -0.04 2.97 2.88 3i6rA1 GLN 526 H 0.04 0.55 0.25 -0.55 8.47 8.76 3i6rA1 GLN 526 HA -0.08 0.31 0.92 -0.75 4.36 4.75 3i6rA1 GLN 526 HB2 0.04 0.24 0.01 -0.04 2.15 2.40 3i6rA1 GLN 526 HB3 -0.01 -0.19 -0.18 -0.04 2.02 1.60 3i6rA1 GLN 526 HG2 -0.20 -0.01 -0.61 -0.04 2.40 1.54 3i6rA1 GLN 526 HG3 0.13 0.06 -0.45 -0.04 2.39 2.09 3i6rA1 GLN 526 HE21 0.28 -0.05 -0.24 -0.04 6.97 6.91 3i6rA1 GLN 526 HE22 0.27 0.08 -0.35 -0.04 7.69 7.65 3i6rA1 LEU 527 H -0.13 0.75 0.39 -0.55 8.37 8.84 3i6rA1 LEU 527 HA -0.02 0.09 1.12 -0.75 4.35 4.79 3i6rA1 LEU 527 HB2 -0.07 0.06 0.09 -0.04 1.64 1.68 3i6rA1 LEU 527 HB3 -0.05 -0.17 0.00 -0.04 1.64 1.37 3i6rA1 LEU 527 HG 0.18 0.08 -0.22 -0.04 1.64 1.64 3i6rA1 LEU 527 HD13 0.08 0.01 -0.21 -0.04 0.93 0.76 3i6rA1 LEU 527 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 3i6rA1 TYR 528 H 0.09 0.00 0.18 -0.55 8.29 8.02 3i6rA1 TYR 528 HA -0.00 0.33 0.63 -0.75 4.56 4.77 3i6rA1 TYR 528 HB2 0.04 0.06 0.01 -0.04 3.06 3.13 3i6rA1 TYR 528 HB3 0.06 -0.14 0.14 -0.04 2.98 3.00 3i6rA1 TYR 528 HD2 0.13 0.00 -0.36 -0.04 7.15 6.88 3i6rA1 TYR 528 HE2 0.01 -0.03 -0.33 -0.04 6.85 6.46 3i6rA1 SER 529 H 0.16 0.04 0.20 -0.55 8.46 8.30 3i6rA1 SER 529 HA 0.27 0.15 0.35 -0.75 4.49 4.50 3i6rA1 SER 529 HB2 0.07 -0.06 0.12 -0.04 3.95 4.04 3i6rA1 SER 529 HB3 0.51 0.13 -0.02 -0.04 3.93 4.51 3i6rA1 CYS 530 H -0.17 0.05 -0.17 -0.55 8.50 7.66 3i6rA1 CYS 530 HA 0.22 0.10 0.38 -0.75 4.58 4.52 3i6rA1 CYS 530 HB2 -0.45 0.18 0.17 -0.04 2.97 2.82 3i6rA1 CYS 530 HB3 -0.08 -0.05 -0.02 -0.04 2.97 2.77 3i6rA1 LEU 531 H 0.04 0.13 -0.44 -0.55 8.37 7.55 3i6rA1 LEU 531 HA 0.07 0.10 0.38 -0.75 4.35 4.15 3i6rA1 LEU 531 HB2 0.06 0.19 0.01 -0.04 1.64 1.86 3i6rA1 LEU 531 HB3 0.14 0.02 -0.14 -0.04 1.64 1.62 3i6rA1 LEU 531 HG 0.00 -0.10 -0.13 -0.04 1.64 1.37 3i6rA1 LEU 531 HD13 -0.78 0.03 -0.07 -0.04 0.93 0.07 3i6rA1 LEU 531 HD23 0.08 0.04 -0.12 -0.04 0.89 0.85 3i6rA1 VAL 532 H 0.12 0.14 -0.30 -0.55 8.24 7.65 3i6rA1 VAL 532 HA -0.02 0.12 0.52 -0.75 4.13 4.00 3i6rA1 VAL 532 HB -0.18 -0.01 0.10 -0.04 2.12 1.99 3i6rA1 VAL 532 HG13 -0.64 0.01 -0.30 -0.04 0.97 0.00 3i6rA1 VAL 532 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 3i6rA1 PHE 533 H 0.07 0.43 -0.04 -0.55 8.34 8.24 3i6rA1 PHE 533 HA 0.11 0.19 0.95 -0.75 4.62 5.11 3i6rA1 PHE 533 HB2 0.33 -0.02 0.05 -0.04 3.15 3.47 3i6rA1 PHE 533 HB3 0.10 0.03 0.03 -0.04 3.06 3.17 3i6rA1 PHE 533 HD2 0.23 0.07 -0.04 -0.04 7.28 7.50 3i6rA1 PHE 533 HE2 0.14 -0.06 -0.27 -0.04 7.38 7.15 3i6rA1 PHE 533 HZ 0.14 -0.02 -0.19 -0.04 7.32 7.21 3i6rA1 ASN 534 H 0.20 0.60 0.01 -0.55 8.53 8.79 3i6rA1 ASN 534 HA 0.11 0.20 0.92 -0.75 4.76 5.25 3i6rA1 ASN 534 HB2 0.14 0.07 0.05 -0.04 2.88 3.10 3i6rA1 ASN 534 HB3 0.08 -0.06 0.05 -0.04 2.79 2.82 3i6rA1 ASN 534 HD21 0.19 -0.04 -0.03 -0.04 7.03 7.11 3i6rA1 ASN 534 HD22 0.15 0.02 0.00 -0.04 7.74 7.87 3i6rA1 GLY 535 H 0.07 0.21 -0.05 -0.55 8.43 8.12 3i6rA1 GLY 535 HA2 -0.03 0.20 0.31 -0.51 4.01 3.99 3i6rA1 GLY 535 HA3 0.02 0.05 0.29 -0.51 4.01 3.87 3i6rA1 MET 536 H 0.03 0.18 0.12 -0.55 8.47 8.25 3i6rA1 MET 536 HA 0.07 0.06 0.27 -0.75 4.52 4.17 3i6rA1 MET 536 HB2 0.37 0.02 0.03 -0.04 2.15 2.52 3i6rA1 MET 536 HB3 0.16 0.08 0.08 -0.04 2.03 2.31 3i6rA1 MET 536 HG2 -0.02 -0.08 0.10 -0.04 2.63 2.59 3i6rA1 MET 536 HG3 0.11 0.00 0.02 -0.04 2.56 2.65 3i6rA1 MET 536 HE3 -0.30 0.01 -0.01 -0.04 2.10 1.76 3i6rA1 LYS 537 H 0.08 0.21 -0.59 -0.55 8.42 7.56 3i6rA1 LYS 537 HA -0.24 0.17 0.50 -0.75 4.32 3.99 3i6rA1 LYS 537 HB2 -0.16 -0.04 0.08 -0.04 1.87 1.71 3i6rA1 LYS 537 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 3i6rA1 LYS 537 HG2 0.03 0.18 -0.02 -0.04 1.46 1.60 3i6rA1 LYS 537 HG3 -0.02 -0.04 -0.26 -0.04 1.46 1.10 3i6rA1 LYS 537 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 3i6rA1 LYS 537 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 3i6rA1 LYS 537 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 3i6rA1 LYS 537 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3i6rA1 SER 538 H -0.00 0.55 -0.19 -0.55 8.46 8.27 3i6rA1 SER 538 HA -0.06 0.02 0.14 -0.75 4.49 3.84 3i6rA1 SER 538 HB2 0.04 -0.01 -0.11 -0.04 3.95 3.83 3i6rA1 SER 538 HB3 -0.01 -0.07 -0.14 -0.04 3.93 3.67 3i6rA1 ALA 539 H -0.29 0.21 -0.26 -0.55 8.40 7.52 3i6rA1 ALA 539 HA -0.52 -0.01 0.28 -0.75 4.34 3.34 3i6rA1 ALA 539 HB3 -1.11 0.13 -0.19 -0.04 1.41 0.21 3i6rA1 VAL 540 H -0.27 0.18 -0.15 -0.55 8.24 7.45 3i6rA1 VAL 540 HA -0.17 0.09 0.40 -0.75 4.13 3.70 3i6rA1 VAL 540 HB -0.33 0.04 0.16 -0.04 2.12 1.95 3i6rA1 VAL 540 HG13 -0.20 -0.01 -0.10 -0.04 0.97 0.63 3i6rA1 VAL 540 HG23 -0.28 0.04 0.06 -0.04 0.95 0.73 3i6rA1 GLN 541 H -0.17 0.67 -0.08 -0.55 8.47 8.35 3i6rA1 GLN 541 HA -0.07 0.02 0.39 -0.75 4.36 3.94 3i6rA1 GLN 541 HB2 -0.08 0.05 0.05 -0.04 2.15 2.14 3i6rA1 GLN 541 HB3 -0.09 0.05 0.05 -0.04 2.02 1.99 3i6rA1 GLN 541 HG2 -0.04 -0.08 -0.09 -0.04 2.40 2.14 3i6rA1 GLN 541 HG3 -0.02 -0.00 0.04 -0.04 2.39 2.36 3i6rA1 GLN 541 HE21 0.01 0.02 -0.02 -0.04 6.97 6.92 3i6rA1 GLN 541 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.57 3i6rA1 ILE 542 H -0.23 0.75 -0.08 -0.55 8.25 8.15 3i6rA1 ILE 542 HA -0.15 -0.14 0.27 -0.75 4.18 3.41 3i6rA1 ILE 542 HB -0.32 0.10 -0.01 -0.04 1.89 1.63 3i6rA1 ILE 542 HG12 -0.48 0.03 -0.25 -0.04 1.49 0.74 3i6rA1 ILE 542 HG13 -0.14 -0.23 -0.44 -0.04 1.21 0.36 3i6rA1 ILE 542 HG23 -1.18 0.03 -0.12 -0.04 0.93 -0.39 3i6rA1 ILE 542 HD13 -0.16 0.03 -0.43 -0.04 0.88 0.28 3i6rA1 LYS 543 H -0.22 0.57 -0.28 -0.55 8.42 7.94 3i6rA1 LYS 543 HA 0.21 0.01 0.45 -0.75 4.32 4.23 3i6rA1 LYS 543 HB2 -0.05 0.18 0.17 -0.04 1.87 2.13 3i6rA1 LYS 543 HB3 0.05 -0.05 -0.00 -0.04 1.79 1.74 3i6rA1 LYS 543 HG2 0.32 -0.08 0.04 -0.04 1.46 1.70 3i6rA1 LYS 543 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 3i6rA1 LYS 543 HD2 0.05 -0.07 0.00 -0.04 1.69 1.64 3i6rA1 LYS 543 HD3 0.10 0.01 0.01 -0.04 1.68 1.76 3i6rA1 LYS 543 HE2 -0.14 0.01 -0.23 -0.04 2.99 2.58 3i6rA1 LYS 543 HE3 -0.06 -0.07 -0.04 -0.04 2.99 2.78 3i6rA1 ARG 544 H -0.04 0.53 -0.04 -0.55 8.46 8.36 3i6rA1 ARG 544 HA 0.10 0.03 0.54 -0.75 4.34 4.26 3i6rA1 ARG 544 HB2 -0.04 0.12 0.25 -0.04 1.90 2.19 3i6rA1 ARG 544 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.70 3i6rA1 ARG 544 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 3i6rA1 ARG 544 HG3 -0.03 0.07 0.10 -0.04 1.67 1.76 3i6rA1 ARG 544 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.09 3i6rA1 ARG 544 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.11 3i6rA1 GLU 545 H -0.03 0.73 0.04 -0.55 8.60 8.80 3i6rA1 GLU 545 HA -0.02 0.02 0.39 -0.75 4.29 3.93 3i6rA1 GLU 545 HB2 -0.02 0.13 0.19 -0.04 2.09 2.35 3i6rA1 GLU 545 HB3 0.02 -0.26 0.10 -0.04 1.99 1.81 3i6rA1 GLU 545 HG2 -0.04 0.01 0.08 -0.04 2.34 2.34 3i6rA1 GLU 545 HG3 -0.05 0.18 0.08 -0.04 2.34 2.51 3i6rA1 LEU 546 H 0.09 0.62 -0.22 -0.55 8.37 8.32 3i6rA1 LEU 546 HA 0.11 -0.03 0.51 -0.75 4.35 4.18 3i6rA1 LEU 546 HB2 0.27 -0.05 0.13 -0.04 1.64 1.95 3i6rA1 LEU 546 HB3 0.23 0.12 0.14 -0.04 1.64 2.09 3i6rA1 LEU 546 HG 0.08 -0.01 -0.11 -0.04 1.64 1.56 3i6rA1 LEU 546 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3i6rA1 LEU 546 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 3i6rA1 ASN 547 H 0.13 0.60 -0.05 -0.55 8.53 8.66 3i6rA1 ASN 547 HA 0.09 0.03 0.44 -0.75 4.76 4.57 3i6rA1 ASN 547 HB2 0.13 0.10 0.28 -0.04 2.88 3.34 3i6rA1 ASN 547 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 3i6rA1 ASN 547 HD21 0.05 -0.12 0.03 -0.04 7.03 6.95 3i6rA1 ASN 547 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 3i6rA1 HIS 548 H 0.30 0.62 -0.04 -0.55 8.41 8.76 3i6rA1 HIS 548 HA 0.06 0.03 0.45 -0.75 4.63 4.42 3i6rA1 HIS 548 HB2 0.04 0.08 0.13 -0.04 3.26 3.47 3i6rA1 HIS 548 HB3 0.05 -0.04 -0.01 -0.04 3.20 3.16 3i6rA1 HIS 548 HD2 0.00 0.20 0.08 -0.04 6.97 7.21 3i6rA1 HIS 548 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3i6rA1 LEU 549 H 0.17 0.45 -0.18 -0.55 8.37 8.26 3i6rA1 LEU 549 HA 0.13 -0.00 0.37 -0.75 4.35 4.09 3i6rA1 LEU 549 HB2 0.10 0.13 0.13 -0.04 1.64 1.97 3i6rA1 LEU 549 HB3 0.10 0.10 0.03 -0.04 1.64 1.83 3i6rA1 LEU 549 HG 0.09 0.05 -0.04 -0.04 1.64 1.70 3i6rA1 LEU 549 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.93 3i6rA1 LEU 549 HD23 0.07 -0.05 -0.19 -0.04 0.89 0.68 3i6rA1 LEU 550 H 0.12 0.57 -0.21 -0.55 8.37 8.31 3i6rA1 LEU 550 HA 0.18 0.00 0.41 -0.75 4.35 4.19 3i6rA1 LEU 550 HB2 0.09 0.12 0.12 -0.04 1.64 1.94 3i6rA1 LEU 550 HB3 0.10 0.05 -0.14 -0.04 1.64 1.60 3i6rA1 LEU 550 HG 0.04 0.03 0.00 -0.04 1.64 1.67 3i6rA1 LEU 550 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 3i6rA1 LEU 550 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3i6rA1 TYR 551 H 0.20 0.37 -0.22 -0.55 8.29 8.09 3i6rA1 TYR 551 HA -0.01 0.15 0.51 -0.75 4.56 4.46 3i6rA1 TYR 551 HB2 -0.06 0.02 0.12 -0.04 3.06 3.10 3i6rA1 TYR 551 HB3 -0.04 0.10 0.20 -0.04 2.98 3.21 3i6rA1 TYR 551 HD2 -0.05 0.03 -0.04 -0.04 7.15 7.04 3i6rA1 TYR 551 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 3i6rA1 GLN 552 H 0.16 0.49 -0.05 -0.55 8.47 8.53 3i6rA1 GLN 552 HA -0.06 0.05 0.40 -0.75 4.36 3.99 3i6rA1 GLN 552 HB2 0.10 0.05 0.09 -0.04 2.15 2.34 3i6rA1 GLN 552 HB3 0.06 -0.05 0.11 -0.04 2.02 2.09 3i6rA1 GLN 552 HG2 0.13 -0.05 0.03 -0.04 2.40 2.47 3i6rA1 GLN 552 HG3 0.27 -0.01 0.03 -0.04 2.39 2.64 3i6rA1 GLN 552 HE21 0.12 -0.09 -0.10 -0.04 6.97 6.85 3i6rA1 GLN 552 HE22 0.09 0.01 -0.04 -0.04 7.69 7.71 3i6rA1 ARG 553 H 0.04 0.25 -0.61 -0.55 8.46 7.59 3i6rA1 ARG 553 HA -0.05 0.14 0.87 -0.75 4.34 4.54 3i6rA1 ARG 553 HB2 0.22 0.05 0.07 -0.04 1.90 2.20 3i6rA1 ARG 553 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.85 3i6rA1 ARG 553 HG2 0.10 0.15 -0.06 -0.04 1.67 1.82 3i6rA1 ARG 553 HG3 0.16 -0.08 -0.02 -0.04 1.67 1.69 3i6rA1 ARG 553 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 3i6rA1 ARG 553 HD3 0.01 0.11 -0.01 -0.04 3.22 3.29 3i6rA1 GLY 554 H -0.13 0.41 -0.27 -0.55 8.43 7.89 3i6rA1 GLY 554 HA2 -0.19 0.05 0.30 -0.51 4.01 3.66 3i6rA1 GLY 554 HA3 -0.18 0.00 0.32 -0.51 4.01 3.64 3i6rA1 TYR 555 H 0.01 0.18 -0.31 -0.55 8.29 7.62 3i6rA1 TYR 555 HA 0.02 0.01 0.57 -0.75 4.56 4.41 3i6rA1 TYR 555 HB2 0.01 0.07 0.05 -0.04 3.06 3.15 3i6rA1 TYR 555 HB3 0.02 0.04 -0.07 -0.04 2.98 2.94 3i6rA1 TYR 555 HD2 0.02 -0.04 -0.06 -0.04 7.15 7.03 3i6rA1 TYR 555 HE2 0.01 0.02 -0.04 -0.04 6.85 6.81 3i6rA1 TYR 556 H 0.26 0.07 0.18 -0.55 8.29 8.25 3i6rA1 TYR 556 HA -0.05 0.11 0.51 -0.75 4.56 4.38 3i6rA1 TYR 556 HB2 -0.02 0.04 0.10 -0.04 3.06 3.14 3i6rA1 TYR 556 HB3 0.03 -0.05 0.18 -0.04 2.98 3.10 3i6rA1 TYR 556 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 3i6rA1 TYR 556 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83 3i6rA1 ASN 557 H 0.20 0.06 0.11 -0.55 8.53 8.35 3i6rA1 ASN 557 HA -0.03 0.33 0.62 -0.75 4.76 4.92 3i6rA1 ASN 557 HB2 0.03 0.03 0.22 -0.04 2.88 3.12 3i6rA1 ASN 557 HB3 -0.14 0.05 -0.00 -0.04 2.79 2.66 3i6rA1 ASN 557 HD21 0.17 0.03 -0.05 -0.04 7.03 7.13 3i6rA1 ASN 557 HD22 0.17 0.07 -0.02 -0.04 7.74 7.92 3i6rA1 LEU 558 H -0.00 0.54 0.23 -0.55 8.37 8.59 3i6rA1 LEU 558 HA -0.10 0.05 0.46 -0.75 4.35 4.00 3i6rA1 LEU 558 HB2 -0.05 -0.01 0.21 -0.04 1.64 1.76 3i6rA1 LEU 558 HB3 -0.05 0.23 0.06 -0.04 1.64 1.83 3i6rA1 LEU 558 HG -0.13 -0.09 0.04 -0.04 1.64 1.42 3i6rA1 LEU 558 HD13 -0.13 0.03 -0.01 -0.04 0.93 0.78 3i6rA1 LEU 558 HD23 -0.13 0.04 -0.15 -0.04 0.89 0.61 3i6rA1 LYS 559 H -0.00 0.13 -0.10 -0.55 8.42 7.89 3i6rA1 LYS 559 HA -0.05 0.12 0.36 -0.75 4.32 3.99 3i6rA1 LYS 559 HB2 0.03 -0.05 0.00 -0.04 1.87 1.82 3i6rA1 LYS 559 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 3i6rA1 LYS 559 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 3i6rA1 LYS 559 HG3 -0.01 0.09 0.01 -0.04 1.46 1.51 3i6rA1 LYS 559 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 3i6rA1 LYS 559 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 3i6rA1 LYS 559 HE2 -0.01 -0.06 -0.29 -0.04 2.99 2.59 3i6rA1 LYS 559 HE3 0.00 0.01 -0.22 -0.04 2.99 2.75 3i6rA1 GLU 560 H 0.03 0.14 -0.61 -0.55 8.60 7.62 3i6rA1 GLU 560 HA 0.06 0.13 0.53 -0.75 4.29 4.25 3i6rA1 GLU 560 HB2 0.16 -0.13 0.08 -0.04 2.09 2.16 3i6rA1 GLU 560 HB3 0.20 0.13 0.07 -0.04 1.99 2.34 3i6rA1 GLU 560 HG2 0.24 0.07 0.03 -0.04 2.34 2.65 3i6rA1 GLU 560 HG3 0.12 0.01 0.08 -0.04 2.34 2.51 3i6rA1 ALA 561 H -0.19 0.48 -0.18 -0.55 8.40 7.97 3i6rA1 ALA 561 HA -0.28 0.13 0.59 -0.75 4.34 4.04 3i6rA1 ALA 561 HB3 -0.87 -0.00 0.06 -0.04 1.41 0.55 3i6rA1 ILE 562 H -0.11 0.16 -0.29 -0.55 8.25 7.47 3i6rA1 ILE 562 HA -0.15 0.19 0.35 -0.75 4.18 3.81 3i6rA1 ILE 562 HB -0.07 0.05 0.09 -0.04 1.89 1.92 3i6rA1 ILE 562 HG12 -0.15 0.15 0.03 -0.04 1.49 1.48 3i6rA1 ILE 562 HG13 -0.12 0.00 0.05 -0.04 1.21 1.11 3i6rA1 ILE 562 HG23 -0.17 -0.01 -0.30 -0.04 0.93 0.42 3i6rA1 ILE 562 HD13 -0.09 -0.01 0.05 -0.04 0.88 0.79 3i6rA1 GLY 563 H -0.15 0.46 0.31 -0.55 8.43 8.50 3i6rA1 GLY 563 HA2 -0.06 0.06 -0.00 -0.51 4.01 3.49 3i6rA1 GLY 563 HA3 0.11 0.07 0.41 -0.51 4.01 4.08 3i6rA1 ARG 564 H 0.03 0.43 -0.10 -0.55 8.46 8.26 3i6rA1 ARG 564 HA 0.14 0.03 0.69 -0.75 4.34 4.44 3i6rA1 ARG 564 HB2 0.12 0.14 -0.05 -0.04 1.90 2.06 3i6rA1 ARG 564 HB3 0.15 -0.00 0.22 -0.04 1.80 2.13 3i6rA1 ARG 564 HG2 0.31 0.00 0.05 -0.04 1.67 1.99 3i6rA1 ARG 564 HG3 0.16 -0.07 0.05 -0.04 1.67 1.77 3i6rA1 ARG 564 HD2 0.11 -0.02 0.02 -0.04 3.22 3.29 3i6rA1 ARG 564 HD3 0.12 0.08 -0.00 -0.04 3.22 3.38 3i6rA1 LYS 565 H 0.33 0.41 -0.28 -0.55 8.42 8.33 3i6rA1 LYS 565 HA 0.04 0.08 0.45 -0.75 4.32 4.13 3i6rA1 LYS 565 HB2 0.06 0.15 -0.25 -0.04 1.87 1.78 3i6rA1 LYS 565 HB3 -0.07 0.00 -0.01 -0.04 1.79 1.67 3i6rA1 LYS 565 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 3i6rA1 LYS 565 HG3 -0.05 -0.05 0.11 -0.04 1.46 1.43 3i6rA1 LYS 565 HD2 0.02 -0.00 0.09 -0.04 1.69 1.76 3i6rA1 LYS 565 HD3 0.04 0.11 0.02 -0.04 1.68 1.81 3i6rA1 LYS 565 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 3i6rA1 LYS 565 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 3i6rA1 HIS 566 H 0.22 0.18 0.07 -0.55 8.41 8.33 3i6rA1 HIS 566 HA 0.02 0.18 0.67 -0.75 4.63 4.75 3i6rA1 HIS 566 HB2 0.05 0.17 0.13 -0.04 3.26 3.57 3i6rA1 HIS 566 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 3i6rA1 HIS 566 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.84 3i6rA1 HIS 566 HE1 0.17 0.12 -0.03 -0.04 7.75 7.97