============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 10 0.840 11.911 1.010 49.049 -99.200 -91.000 HIS 14 0.900 4.826 3.953 47.113 -99.200 -91.000 PHE 22 1.000 -6.794 -0.434 42.718 -99.200 -91.000 TYR 24 0.840 -1.230 -6.389 34.000 -99.200 -91.000 PHE 29 1.000 -3.121 -3.511 38.007 -99.200 -91.000 TYR 38 0.840 -1.261 -1.204 47.282 -99.200 -91.000 PHE 41 1.000 5.216 -0.676 46.917 -99.200 -91.000 TYR 53 0.840 7.424 -18.608 36.908 -99.200 -91.000 TRP 88 1.040 3.234 -15.286 35.829 -99.200 -91.000 TRP6 88 1.020 4.741 -14.471 37.460 -99.200 -91.000 TYR 91 0.840 -0.098 -16.048 39.186 -99.200 -91.000 PHE 149 1.000 11.106 -1.981 38.739 -99.200 -91.000 TYR 157 0.840 16.209 0.949 39.900 -99.200 -91.000 PHE 160 1.000 16.881 1.657 29.194 -99.200 -91.000 PHE 163 1.000 13.605 4.303 26.053 -99.200 -91.000 HIS 169 0.900 6.354 -3.564 24.343 -99.200 -91.000 TYR 170 0.840 16.072 -1.722 20.385 -99.200 -91.000 PHE 180 1.000 14.495 -7.083 17.717 -99.200 -91.000 TYR 188 0.840 13.483 2.772 18.605 -99.200 -91.000 TYR 189 0.840 16.648 7.669 18.719 -99.200 -91.000 PHE 196 1.000 14.441 6.050 5.260 -99.200 -91.000 TYR 200 0.840 17.239 8.232 0.300 -99.200 -91.000 TYR 227 0.840 20.742 8.263 15.330 -99.200 -91.000 HIS 229 0.900 20.534 17.547 7.825 -99.200 -91.000 PHE 234 1.000 12.760 16.473 11.214 -99.200 -91.000 TYR 241 0.840 9.084 16.661 25.392 -99.200 -91.000 PHE 249 1.000 -7.332 20.787 23.135 -99.200 -91.000 TYR 255 0.840 -8.970 16.185 16.324 -99.200 -91.000 TYR 274 0.840 0.101 17.471 5.965 -99.200 -91.000 PHE 277 1.000 5.058 9.608 15.199 -99.200 -91.000 TYR 287 0.840 -3.147 13.336 8.653 -99.200 -91.000 TYR 288 0.840 -4.181 12.138 -0.331 -99.200 -91.000 PHE 295 1.000 -8.251 13.492 7.161 -99.200 -91.000 PHE 307 1.000 4.084 -0.975 5.922 -99.200 -91.000 PHE 310 1.000 8.801 -2.643 0.164 -99.200 -91.000 PHE 315 1.000 7.538 -12.492 -1.000 -99.200 -91.000 TYR 334 0.840 -14.142 -2.337 15.129 -99.200 -91.000 TYR 342 0.840 -5.009 -3.514 -3.145 -99.200 -91.000 HIS 360 0.900 -7.696 -12.392 20.626 -99.200 -91.000 HIS 362 0.900 2.841 -12.301 17.509 -99.200 -91.000 HIS 363 0.900 -2.288 -18.212 17.805 -99.200 -91.000 PHE 368 1.000 -0.835 -16.117 6.644 -99.200 -91.000 TYR 373 0.840 0.614 -8.023 14.134 -99.200 -91.000 PHE 374 1.000 0.378 -1.880 10.296 -99.200 -91.000 HIS 379 0.900 -0.715 -1.342 18.655 -99.200 -91.000 PHE 384 1.000 9.996 -9.964 7.351 -99.200 -91.000 PHE 393 1.000 18.743 -10.617 7.241 -99.200 -91.000 TYR 395 0.840 17.464 -15.302 -2.868 -99.200 -91.000 PHE 412 1.000 9.094 -3.734 5.267 -99.200 -91.000 HIS 435 0.900 12.966 7.101 -2.383 -99.200 -91.000 TYR 436 0.840 11.731 -0.863 -4.121 -99.200 -91.000 TRP 444 1.040 -0.975 4.123 0.495 -99.200 -91.000 TRP6 444 1.020 -0.036 5.191 2.390 -99.200 -91.000 TYR 448 0.840 -7.832 -0.307 -0.121 -99.200 -91.000 PHE 459 1.000 -24.933 -5.084 23.617 -99.200 -91.000 TYR 483 0.840 -29.273 -0.450 3.583 -99.200 -91.000 PHE 489 1.000 -17.767 -5.020 13.514 -99.200 -91.000 TYR 498 0.840 -17.177 -0.836 9.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkaA1 MET 1 HA 0.03 0.03 0.14 -0.75 4.52 3.96 2dkaA1 SER 2 H 0.02 0.14 0.10 -0.55 8.46 8.18 2dkaA1 SER 2 HA 0.02 0.16 0.53 -0.75 4.49 4.45 2dkaA1 SER 2 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 2dkaA1 SER 2 HB3 0.02 0.10 0.13 -0.04 3.93 4.13 2dkaA1 ILE 3 H 0.02 0.14 0.20 -0.55 8.25 8.07 2dkaA1 ILE 3 HA 0.04 0.26 0.50 -0.75 4.18 4.23 2dkaA1 ILE 3 HB 0.02 0.06 0.17 -0.04 1.89 2.10 2dkaA1 ILE 3 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.41 2dkaA1 ILE 3 HG13 0.03 -0.03 -0.07 -0.04 1.21 1.11 2dkaA1 ILE 3 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 2dkaA1 ILE 3 HD13 0.02 0.05 0.10 -0.04 0.88 1.01 2dkaA1 GLU 4 H 0.03 0.05 -0.04 -0.55 8.60 8.10 2dkaA1 GLU 4 HA 0.05 0.09 0.40 -0.75 4.29 4.07 2dkaA1 GLU 4 HB2 0.03 -0.03 0.05 -0.04 2.09 2.09 2dkaA1 GLU 4 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 2dkaA1 GLU 4 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 2dkaA1 GLU 4 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 2dkaA1 GLN 5 H 0.04 0.02 -0.40 -0.55 8.47 7.58 2dkaA1 GLN 5 HA 0.03 0.06 0.45 -0.75 4.36 4.14 2dkaA1 GLN 5 HB2 0.03 0.11 0.06 -0.04 2.15 2.31 2dkaA1 GLN 5 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 2dkaA1 GLN 5 HG2 0.02 0.02 -0.00 -0.04 2.40 2.39 2dkaA1 GLN 5 HG3 0.02 -0.15 0.01 -0.04 2.39 2.23 2dkaA1 GLN 5 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 2dkaA1 GLN 5 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2dkaA1 THR 6 H 0.06 0.49 -0.13 -0.55 8.28 8.16 2dkaA1 THR 6 HA 0.10 0.02 0.40 -0.75 4.39 4.16 2dkaA1 THR 6 HB 0.14 0.13 -0.14 -0.04 4.32 4.42 2dkaA1 THR 6 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.13 2dkaA1 LEU 7 H 0.10 0.52 -0.11 -0.55 8.37 8.34 2dkaA1 LEU 7 HA 0.25 0.06 0.48 -0.75 4.35 4.39 2dkaA1 LEU 7 HB2 0.10 0.14 0.14 -0.04 1.64 1.98 2dkaA1 LEU 7 HB3 0.10 -0.00 0.16 -0.04 1.64 1.85 2dkaA1 LEU 7 HG 0.17 -0.05 -0.19 -0.04 1.64 1.53 2dkaA1 LEU 7 HD13 0.26 0.00 0.00 -0.04 0.93 1.15 2dkaA1 LEU 7 HD23 0.10 -0.03 -0.06 -0.04 0.89 0.86 2dkaA1 SER 8 H 0.08 0.48 -0.19 -0.55 8.46 8.27 2dkaA1 SER 8 HA 0.06 -0.03 0.38 -0.75 4.49 4.14 2dkaA1 SER 8 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 2dkaA1 SER 8 HB3 0.04 0.07 0.17 -0.04 3.93 4.16 2dkaA1 GLN 9 H 0.05 0.35 -0.65 -0.55 8.47 7.68 2dkaA1 GLN 9 HA -0.13 0.00 0.44 -0.75 4.36 3.91 2dkaA1 GLN 9 HB2 -0.08 0.02 0.10 -0.04 2.15 2.14 2dkaA1 GLN 9 HB3 -0.20 0.26 0.06 -0.04 2.02 2.10 2dkaA1 GLN 9 HG2 -0.75 -0.02 -0.03 -0.04 2.40 1.56 2dkaA1 GLN 9 HG3 -0.23 -0.08 0.07 -0.04 2.39 2.10 2dkaA1 GLN 9 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2dkaA1 GLN 9 HE22 -0.43 -0.03 -0.04 -0.04 7.69 7.15 2dkaA1 TYR 10 H 0.19 0.38 -0.19 -0.55 8.29 8.12 2dkaA1 TYR 10 HA 0.01 0.17 1.01 -0.75 4.56 5.00 2dkaA1 TYR 10 HB2 0.29 0.08 -0.03 -0.04 3.06 3.35 2dkaA1 TYR 10 HB3 0.17 -0.09 -0.06 -0.04 2.98 2.96 2dkaA1 TYR 10 HD2 0.11 0.05 -0.06 -0.04 7.15 7.21 2dkaA1 TYR 10 HE2 0.06 0.03 -0.11 -0.04 6.85 6.79 2dkaA1 LEU 11 H 0.17 0.54 0.13 -0.55 8.37 8.67 2dkaA1 LEU 11 HA -0.11 0.02 0.31 -0.75 4.35 3.82 2dkaA1 LEU 11 HB2 0.17 0.09 0.06 -0.04 1.64 1.92 2dkaA1 LEU 11 HB3 0.06 0.03 0.03 -0.04 1.64 1.73 2dkaA1 LEU 11 HG 0.06 -0.03 -0.17 -0.04 1.64 1.45 2dkaA1 LEU 11 HD13 0.26 -0.02 0.04 -0.04 0.93 1.16 2dkaA1 LEU 11 HD23 0.10 0.04 0.03 -0.04 0.89 1.02 2dkaA1 PRO 12 HA -0.05 0.02 0.35 -0.51 4.44 4.25 2dkaA1 PRO 12 HB2 -0.07 0.04 -0.08 -0.04 2.28 2.13 2dkaA1 PRO 12 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 2dkaA1 PRO 12 HG2 -0.04 0.10 0.00 -0.04 2.03 2.05 2dkaA1 PRO 12 HG3 -0.02 -0.04 -0.00 -0.04 2.03 1.92 2dkaA1 PRO 12 HD2 -0.03 0.12 -0.47 -0.04 3.68 3.26 2dkaA1 PRO 12 HD3 0.01 0.07 0.00 -0.04 3.65 3.69 2dkaA1 SER 13 H -0.16 0.45 -0.34 -0.55 8.46 7.87 2dkaA1 SER 13 HA -0.23 0.02 0.47 -0.75 4.49 4.00 2dkaA1 SER 13 HB2 -0.44 0.18 0.05 -0.04 3.95 3.70 2dkaA1 SER 13 HB3 -0.47 -0.10 0.11 -0.04 3.93 3.44 2dkaA1 HIS 14 H -0.20 0.47 -0.60 -0.55 8.41 7.53 2dkaA1 HIS 14 HA -0.09 0.15 0.88 -0.75 4.63 4.82 2dkaA1 HIS 14 HB2 -0.61 0.03 0.06 -0.04 3.26 2.71 2dkaA1 HIS 14 HB3 -0.14 -0.10 -0.03 -0.04 3.20 2.89 2dkaA1 HIS 14 HD2 -0.80 0.13 -0.22 -0.04 6.97 6.04 2dkaA1 HIS 14 HE1 -0.05 -0.10 -0.05 -0.04 7.75 7.50 2dkaA1 PRO 15 HA -0.07 0.02 0.47 -0.51 4.44 4.35 2dkaA1 PRO 15 HB2 -0.04 0.02 -0.05 -0.04 2.28 2.16 2dkaA1 PRO 15 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 2dkaA1 PRO 15 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 2dkaA1 PRO 15 HG3 -0.04 0.01 0.01 -0.04 2.03 1.96 2dkaA1 PRO 15 HD2 -0.07 0.15 -0.07 -0.04 3.68 3.65 2dkaA1 PRO 15 HD3 -0.09 0.28 -0.13 -0.04 3.65 3.67 2dkaA1 LYS 16 H -0.21 0.08 0.19 -0.55 8.42 7.92 2dkaA1 LYS 16 HA -0.16 0.11 0.74 -0.75 4.32 4.26 2dkaA1 LYS 16 HB2 -1.48 0.04 0.10 -0.04 1.87 0.49 2dkaA1 LYS 16 HB3 -0.39 -0.10 0.15 -0.04 1.79 1.41 2dkaA1 LYS 16 HG2 -0.05 0.08 -0.32 -0.04 1.46 1.14 2dkaA1 LYS 16 HG3 -0.16 -0.05 0.03 -0.04 1.46 1.25 2dkaA1 LYS 16 HD2 -0.42 0.14 0.06 -0.04 1.69 1.44 2dkaA1 LYS 16 HD3 -0.15 -0.16 -0.00 -0.04 1.68 1.32 2dkaA1 LYS 16 HE2 0.19 -0.04 -0.00 -0.04 2.99 3.09 2dkaA1 LYS 16 HE3 0.41 0.09 0.11 -0.04 2.99 3.57 2dkaA1 PRO 17 HA 0.02 -0.03 0.50 -0.51 4.44 4.42 2dkaA1 PRO 17 HB2 0.15 0.05 0.09 -0.04 2.28 2.52 2dkaA1 PRO 17 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 2dkaA1 PRO 17 HG2 0.15 -0.03 0.07 -0.04 2.03 2.19 2dkaA1 PRO 17 HG3 0.07 0.06 0.04 -0.04 2.03 2.16 2dkaA1 PRO 17 HD2 0.20 0.11 0.18 -0.04 3.68 4.12 2dkaA1 PRO 17 HD3 0.07 0.18 0.27 -0.04 3.65 4.13 2dkaA1 GLN 18 H -0.00 0.05 0.20 -0.55 8.47 8.16 2dkaA1 GLN 18 HA -0.01 0.06 0.35 -0.75 4.36 4.01 2dkaA1 GLY 19 H -0.01 0.07 0.13 -0.55 8.43 8.07 2dkaA1 GLY 19 HA2 -0.03 -0.05 0.39 -0.51 4.01 3.81 2dkaA1 GLY 19 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.83 2dkaA1 VAL 20 H -0.08 0.13 0.01 -0.55 8.24 7.75 2dkaA1 VAL 20 HA -0.17 -0.05 0.38 -0.75 4.13 3.53 2dkaA1 THR 21 H -0.22 0.16 0.12 -0.55 8.28 7.78 2dkaA1 THR 21 HA -0.13 0.24 1.01 -0.75 4.39 4.75 2dkaA1 THR 21 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 2dkaA1 THR 21 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2dkaA1 PHE 22 H 0.17 0.23 0.09 -0.55 8.34 8.27 2dkaA1 PHE 22 HA 0.14 0.14 0.74 -0.75 4.62 4.89 2dkaA1 PHE 22 HB2 0.11 0.02 -0.07 -0.04 3.15 3.16 2dkaA1 PHE 22 HB3 0.15 -0.08 -0.00 -0.04 3.06 3.09 2dkaA1 PHE 22 HD2 0.05 0.01 -0.08 -0.04 7.28 7.22 2dkaA1 PHE 22 HE2 0.04 0.13 0.01 -0.04 7.38 7.51 2dkaA1 PHE 22 HZ 0.04 0.02 -0.01 -0.04 7.32 7.32 2dkaA1 THR 23 H 0.46 0.21 0.09 -0.55 8.28 8.48 2dkaA1 THR 23 HA 0.25 0.13 0.73 -0.75 4.39 4.75 2dkaA1 THR 23 HB 0.10 -0.03 0.03 -0.04 4.32 4.38 2dkaA1 THR 23 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.97 2dkaA1 TYR 24 H 0.05 0.16 0.03 -0.55 8.29 7.98 2dkaA1 TYR 24 HA -1.02 0.08 0.36 -0.75 4.56 3.22 2dkaA1 TYR 24 HB2 -0.87 -0.02 -0.01 -0.04 3.06 2.12 2dkaA1 TYR 24 HB3 -0.26 0.10 0.21 -0.04 2.98 2.99 2dkaA1 TYR 24 HD2 -0.37 -0.01 -0.19 -0.04 7.15 6.55 2dkaA1 TYR 24 HE2 -0.04 0.02 0.02 -0.04 6.85 6.81 2dkaA1 GLY 25 H -0.44 0.55 0.17 -0.55 8.43 8.16 2dkaA1 GLY 25 HA2 -0.02 0.21 0.79 -0.51 4.01 4.48 2dkaA1 GLY 25 HA3 -0.09 0.01 0.35 -0.51 4.01 3.76 2dkaA1 THR 26 H -0.03 0.17 0.15 -0.55 8.28 8.03 2dkaA1 THR 26 HA 0.02 0.12 0.42 -0.75 4.39 4.20 2dkaA1 THR 26 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 2dkaA1 THR 26 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 2dkaA1 ALA 27 H -0.09 0.08 -0.18 -0.55 8.40 7.67 2dkaA1 ALA 27 HA -0.06 0.11 0.54 -0.75 4.34 4.18 2dkaA1 ALA 27 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 2dkaA1 GLY 28 H -0.49 0.46 -0.82 -0.55 8.43 7.03 2dkaA1 GLY 28 HA2 -2.53 0.03 0.34 -0.51 4.01 1.33 2dkaA1 GLY 28 HA3 -0.69 0.21 0.56 -0.51 4.01 3.58 2dkaA1 PHE 29 H -0.14 0.44 0.36 -0.55 8.34 8.44 2dkaA1 PHE 29 HA -0.06 0.18 0.86 -0.75 4.62 4.85 2dkaA1 PHE 29 HB2 -0.03 -0.04 0.15 -0.04 3.15 3.19 2dkaA1 PHE 29 HB3 0.02 0.04 -0.04 -0.04 3.06 3.03 2dkaA1 PHE 29 HD2 0.11 0.02 -0.09 -0.04 7.28 7.28 2dkaA1 PHE 29 HE2 0.20 -0.01 -0.28 -0.04 7.38 7.25 2dkaA1 PHE 29 HZ 0.14 0.08 -0.44 -0.04 7.32 7.06 2dkaA1 ARG 30 H 0.13 0.28 0.22 -0.55 8.46 8.53 2dkaA1 ARG 30 HA 0.08 0.26 1.01 -0.75 4.34 4.93 2dkaA1 ARG 30 HB2 0.02 -0.04 0.02 -0.04 1.90 1.87 2dkaA1 ARG 30 HB3 0.04 -0.03 0.01 -0.04 1.80 1.78 2dkaA1 ARG 30 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2dkaA1 ARG 30 HG3 -0.02 0.18 -0.41 -0.04 1.67 1.38 2dkaA1 ARG 30 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.05 2dkaA1 ARG 30 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 2dkaA1 MET 31 H 0.07 0.57 0.31 -0.55 8.47 8.87 2dkaA1 MET 31 HA 0.06 0.03 0.32 -0.75 4.52 4.19 2dkaA1 MET 31 HB2 0.09 -0.17 0.19 -0.04 2.15 2.23 2dkaA1 MET 31 HB3 0.11 0.27 0.37 -0.04 2.03 2.73 2dkaA1 MET 31 HG2 0.15 -0.14 -0.73 -0.04 2.63 1.87 2dkaA1 MET 31 HG3 0.12 0.06 -0.46 -0.04 2.56 2.23 2dkaA1 MET 31 HE3 0.25 -0.01 -0.01 -0.04 2.10 2.28 2dkaA1 LYS 32 H 0.06 0.18 0.12 -0.55 8.42 8.22 2dkaA1 LYS 32 HA 0.04 0.10 0.46 -0.75 4.32 4.18 2dkaA1 LYS 32 HB2 0.05 0.03 0.14 -0.04 1.87 2.06 2dkaA1 LYS 32 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2dkaA1 LYS 32 HG2 0.04 -0.01 0.09 -0.04 1.46 1.53 2dkaA1 LYS 32 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 2dkaA1 LYS 32 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 2dkaA1 LYS 32 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 2dkaA1 LYS 32 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2dkaA1 LYS 32 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2dkaA1 ALA 33 H 0.04 0.61 0.46 -0.55 8.40 8.97 2dkaA1 ALA 33 HA 0.04 0.04 0.26 -0.75 4.34 3.93 2dkaA1 ALA 33 HB3 0.03 0.01 -0.06 -0.04 1.41 1.36 2dkaA1 ASP 34 H 0.04 0.10 -0.34 -0.55 8.40 7.65 2dkaA1 ASP 34 HA 0.03 0.08 0.41 -0.75 4.63 4.41 2dkaA1 ASP 34 HB2 0.03 0.05 0.12 -0.04 2.71 2.86 2dkaA1 ASP 34 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 2dkaA1 LYS 35 H 0.06 0.68 -0.47 -0.55 8.42 8.15 2dkaA1 LYS 35 HA 0.10 0.21 0.87 -0.75 4.32 4.75 2dkaA1 LYS 35 HB2 0.12 0.04 0.04 -0.04 1.87 2.03 2dkaA1 LYS 35 HB3 0.21 0.03 0.16 -0.04 1.79 2.15 2dkaA1 LYS 35 HG2 0.06 -0.13 -0.22 -0.04 1.46 1.13 2dkaA1 LYS 35 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.46 2dkaA1 LYS 35 HD2 0.10 0.06 0.02 -0.04 1.69 1.83 2dkaA1 LYS 35 HD3 0.08 0.10 -0.01 -0.04 1.68 1.81 2dkaA1 LYS 35 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.86 2dkaA1 LYS 35 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2dkaA1 LEU 36 H 0.04 0.31 -0.21 -0.55 8.37 7.97 2dkaA1 LEU 36 HA -0.07 0.21 0.91 -0.75 4.35 4.65 2dkaA1 LEU 36 HB2 0.03 0.06 -0.17 -0.04 1.64 1.52 2dkaA1 LEU 36 HB3 -0.00 0.00 -0.12 -0.04 1.64 1.47 2dkaA1 LEU 36 HG -0.03 -0.07 -0.11 -0.04 1.64 1.39 2dkaA1 LEU 36 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 2dkaA1 LEU 36 HD23 0.05 0.02 -0.35 -0.04 0.89 0.57 2dkaA1 ASP 37 H 0.03 0.17 -0.05 -0.55 8.40 8.00 2dkaA1 ASP 37 HA 0.00 0.03 0.31 -0.75 4.63 4.23 2dkaA1 ASP 37 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2dkaA1 ASP 37 HB3 0.08 0.06 0.08 -0.04 2.70 2.88 2dkaA1 TYR 38 H 0.11 0.15 -0.15 -0.55 8.29 7.85 2dkaA1 TYR 38 HA -0.01 0.15 0.34 -0.75 4.56 4.29 2dkaA1 TYR 38 HB2 -0.02 0.24 -0.16 -0.04 3.06 3.08 2dkaA1 TYR 38 HB3 -0.13 -0.07 0.04 -0.04 2.98 2.78 2dkaA1 TYR 38 HD2 -0.11 0.13 -0.04 -0.04 7.15 7.09 2dkaA1 TYR 38 HE2 0.06 0.14 -0.00 -0.04 6.85 7.00 2dkaA1 VAL 39 H -0.26 0.08 -0.30 -0.55 8.24 7.21 2dkaA1 VAL 39 HA -0.68 0.09 0.35 -0.75 4.13 3.14 2dkaA1 VAL 39 HB -0.46 0.03 0.07 -0.04 2.12 1.72 2dkaA1 VAL 39 HG13 -1.18 -0.02 -0.17 -0.04 0.97 -0.45 2dkaA1 VAL 39 HG23 -1.37 0.02 0.01 -0.04 0.95 -0.43 2dkaA1 THR 40 H -0.20 0.76 -0.12 -0.55 8.28 8.16 2dkaA1 THR 40 HA -0.12 -0.04 0.35 -0.75 4.39 3.83 2dkaA1 THR 40 HB -0.08 0.03 0.03 -0.04 4.32 4.26 2dkaA1 THR 40 HG23 -0.10 0.04 -0.14 -0.04 1.22 0.97 2dkaA1 PHE 41 H -0.16 0.41 -0.49 -0.55 8.34 7.55 2dkaA1 PHE 41 HA -0.41 0.13 0.27 -0.75 4.62 3.84 2dkaA1 PHE 41 HB2 -0.71 0.01 0.05 -0.04 3.15 2.46 2dkaA1 PHE 41 HB3 -0.46 0.30 0.20 -0.04 3.06 3.06 2dkaA1 PHE 41 HD2 -0.43 0.11 -0.05 -0.04 7.28 6.87 2dkaA1 PHE 41 HE2 -0.03 0.00 -0.30 -0.04 7.38 7.01 2dkaA1 PHE 41 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.21 2dkaA1 THR 42 H -0.43 0.50 -0.16 -0.55 8.28 7.64 2dkaA1 THR 42 HA -0.54 0.04 0.37 -0.75 4.39 3.50 2dkaA1 THR 42 HB -0.24 -0.11 -0.08 -0.04 4.32 3.85 2dkaA1 THR 42 HG23 -0.66 0.11 -0.13 -0.04 1.22 0.50 2dkaA1 VAL 43 H -0.21 0.40 -0.34 -0.55 8.24 7.53 2dkaA1 VAL 43 HA 0.03 -0.03 0.41 -0.75 4.13 3.79 2dkaA1 VAL 43 HB -0.05 0.18 0.08 -0.04 2.12 2.29 2dkaA1 VAL 43 HG13 0.12 -0.03 -0.17 -0.04 0.97 0.84 2dkaA1 VAL 43 HG23 0.23 0.06 -0.04 -0.04 0.95 1.15 2dkaA1 GLY 44 H -0.31 0.48 -0.29 -0.55 8.43 7.78 2dkaA1 GLY 44 HA2 -0.18 -0.03 0.33 -0.51 4.01 3.63 2dkaA1 GLY 44 HA3 -0.48 0.23 0.32 -0.51 4.01 3.57 2dkaA1 ILE 45 H -0.32 0.28 -0.37 -0.55 8.25 7.29 2dkaA1 ILE 45 HA -0.08 0.18 0.28 -0.75 4.18 3.80 2dkaA1 ILE 45 HB -0.22 0.13 0.12 -0.04 1.89 1.88 2dkaA1 ILE 45 HG12 -0.31 0.15 -0.03 -0.04 1.49 1.26 2dkaA1 ILE 45 HG13 -0.67 0.08 0.06 -0.04 1.21 0.64 2dkaA1 ILE 45 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2dkaA1 ILE 45 HD13 -0.41 -0.03 -0.07 -0.04 0.88 0.33 2dkaA1 ILE 46 H -0.05 0.53 -0.09 -0.55 8.25 8.10 2dkaA1 ILE 46 HA 0.09 0.02 0.34 -0.75 4.18 3.88 2dkaA1 ILE 46 HB 0.03 0.08 0.07 -0.04 1.89 2.03 2dkaA1 ILE 46 HG12 0.13 -0.07 -0.08 -0.04 1.49 1.43 2dkaA1 ILE 46 HG13 0.36 -0.03 -0.05 -0.04 1.21 1.44 2dkaA1 ILE 46 HG23 0.07 0.03 -0.04 -0.04 0.93 0.95 2dkaA1 ILE 46 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 2dkaA1 ALA 47 H 0.09 0.60 -0.34 -0.55 8.40 8.20 2dkaA1 ALA 47 HA 0.04 -0.04 0.36 -0.75 4.34 3.94 2dkaA1 ALA 47 HB3 0.19 0.04 -0.02 -0.04 1.41 1.58 2dkaA1 SER 48 H 0.09 0.49 -0.22 -0.55 8.46 8.27 2dkaA1 SER 48 HA -0.05 0.01 0.39 -0.75 4.49 4.09 2dkaA1 SER 48 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 2dkaA1 SER 48 HB3 0.03 0.10 0.13 -0.04 3.93 4.16 2dkaA1 LEU 49 H 0.07 0.55 -0.16 -0.55 8.37 8.29 2dkaA1 LEU 49 HA 0.09 0.05 0.36 -0.75 4.35 4.10 2dkaA1 LEU 49 HB2 0.20 0.06 0.08 -0.04 1.64 1.94 2dkaA1 LEU 49 HB3 0.18 -0.07 -0.04 -0.04 1.64 1.66 2dkaA1 LEU 49 HG 0.03 0.28 0.00 -0.04 1.64 1.91 2dkaA1 LEU 49 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 2dkaA1 LEU 49 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2dkaA1 ARG 50 H 0.09 0.54 -0.30 -0.55 8.46 8.23 2dkaA1 ARG 50 HA -0.52 -0.03 0.41 -0.75 4.34 3.45 2dkaA1 ARG 50 HB2 -0.24 -0.01 0.08 -0.04 1.90 1.69 2dkaA1 ARG 50 HB3 -0.13 0.17 0.15 -0.04 1.80 1.95 2dkaA1 ARG 50 HG2 -0.35 -0.10 -0.05 -0.04 1.67 1.12 2dkaA1 ARG 50 HG3 -0.32 0.08 -0.22 -0.04 1.67 1.17 2dkaA1 ARG 50 HD2 -0.97 0.03 0.07 -0.04 3.22 2.31 2dkaA1 ARG 50 HD3 -2.17 -0.03 0.01 -0.04 3.22 0.99 2dkaA1 SER 51 H -0.05 0.54 -0.13 -0.55 8.46 8.27 2dkaA1 SER 51 HA -0.08 0.10 0.41 -0.75 4.49 4.16 2dkaA1 SER 51 HB2 -0.08 0.04 0.19 -0.04 3.95 4.06 2dkaA1 SER 51 HB3 -0.05 0.08 0.22 -0.04 3.93 4.14 2dkaA1 LYS 52 H 0.02 0.58 -0.14 -0.55 8.42 8.33 2dkaA1 LYS 52 HA 0.00 0.05 0.30 -0.75 4.32 3.91 2dkaA1 LYS 52 HB2 0.08 0.01 0.06 -0.04 1.87 1.97 2dkaA1 LYS 52 HB3 0.05 -0.05 -0.09 -0.04 1.79 1.65 2dkaA1 LYS 52 HG2 0.01 0.28 -0.08 -0.04 1.46 1.63 2dkaA1 LYS 52 HG3 0.01 0.08 0.03 -0.04 1.46 1.54 2dkaA1 LYS 52 HD2 0.04 -0.17 -0.15 -0.04 1.69 1.37 2dkaA1 LYS 52 HD3 0.03 -0.08 -0.13 -0.04 1.68 1.46 2dkaA1 LYS 52 HE2 0.01 -0.13 -0.10 -0.04 2.99 2.73 2dkaA1 LYS 52 HE3 0.02 -0.12 -0.05 -0.04 2.99 2.80 2dkaA1 TYR 53 H 0.17 0.59 -0.22 -0.55 8.29 8.28 2dkaA1 TYR 53 HA 0.05 0.00 0.44 -0.75 4.56 4.30 2dkaA1 TYR 53 HB2 0.24 0.04 0.12 -0.04 3.06 3.42 2dkaA1 TYR 53 HB3 -0.18 0.12 0.18 -0.04 2.98 3.06 2dkaA1 TYR 53 HD2 -0.05 0.04 -0.05 -0.04 7.15 7.05 2dkaA1 TYR 53 HE2 0.12 0.04 0.03 -0.04 6.85 7.00 2dkaA1 LEU 54 H -0.02 0.51 -0.34 -0.55 8.37 7.97 2dkaA1 LEU 54 HA -0.18 0.07 0.68 -0.75 4.35 4.17 2dkaA1 LEU 54 HB2 -0.10 0.13 0.20 -0.04 1.64 1.83 2dkaA1 LEU 54 HB3 -0.10 -0.09 0.23 -0.04 1.64 1.64 2dkaA1 LEU 54 HG -0.10 0.15 0.04 -0.04 1.64 1.68 2dkaA1 LEU 54 HD13 -0.17 -0.04 0.01 -0.04 0.93 0.69 2dkaA1 LEU 54 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 2dkaA1 GLN 55 H -0.08 0.46 -0.62 -0.55 8.47 7.69 2dkaA1 GLN 55 HA -0.05 0.06 0.35 -0.75 4.36 3.96 2dkaA1 GLN 55 HB2 -0.06 0.11 0.03 -0.04 2.15 2.18 2dkaA1 GLN 55 HB3 -0.05 -0.07 0.21 -0.04 2.02 2.07 2dkaA1 GLN 55 HG2 -0.11 -0.01 -0.23 -0.04 2.40 2.01 2dkaA1 GLN 55 HG3 -0.07 -0.08 -0.02 -0.04 2.39 2.18 2dkaA1 GLN 55 HE21 -0.04 -0.05 0.08 -0.04 6.97 6.91 2dkaA1 GLN 55 HE22 -0.04 -0.02 0.09 -0.04 7.69 7.67 2dkaA1 GLY 56 H -0.04 0.62 -0.16 -0.55 8.43 8.30 2dkaA1 GLY 56 HA2 -0.04 0.03 0.18 -0.51 4.01 3.67 2dkaA1 GLY 56 HA3 -0.04 0.09 0.62 -0.51 4.01 4.18 2dkaA1 LYS 57 H -0.06 0.30 -0.20 -0.55 8.42 7.90 2dkaA1 LYS 57 HA -0.06 0.03 0.45 -0.75 4.32 3.99 2dkaA1 LYS 57 HB2 -0.08 -0.01 0.13 -0.04 1.87 1.87 2dkaA1 LYS 57 HB3 -0.08 -0.02 0.03 -0.04 1.79 1.68 2dkaA1 LYS 57 HG2 -0.06 -0.01 0.09 -0.04 1.46 1.43 2dkaA1 LYS 57 HG3 -0.06 0.15 0.08 -0.04 1.46 1.58 2dkaA1 LYS 57 HD2 -0.08 0.03 0.09 -0.04 1.69 1.69 2dkaA1 LYS 57 HD3 -0.08 -0.10 0.05 -0.04 1.68 1.51 2dkaA1 LYS 57 HE2 -0.06 -0.10 0.02 -0.04 2.99 2.82 2dkaA1 LYS 57 HE3 -0.06 0.03 0.03 -0.04 2.99 2.95 2dkaA1 THR 58 H -0.06 0.09 0.14 -0.55 8.28 7.90 2dkaA1 THR 58 HA -0.07 0.40 0.57 -0.75 4.39 4.53 2dkaA1 THR 58 HB -0.06 0.03 0.05 -0.04 4.32 4.30 2dkaA1 THR 58 HG23 -0.04 -0.05 -0.34 -0.04 1.22 0.75 2dkaA1 VAL 59 H -0.09 0.55 0.46 -0.55 8.24 8.61 2dkaA1 VAL 59 HA -0.09 0.17 0.87 -0.75 4.13 4.32 2dkaA1 VAL 59 HB -0.09 0.05 0.17 -0.04 2.12 2.21 2dkaA1 VAL 59 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 2dkaA1 VAL 59 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.64 2dkaA1 GLY 60 H -0.08 0.65 0.27 -0.55 8.43 8.73 2dkaA1 GLY 60 HA2 0.00 0.25 1.02 -0.51 4.01 4.77 2dkaA1 GLY 60 HA3 -0.05 -0.02 0.27 -0.51 4.01 3.70 2dkaA1 VAL 61 H 0.09 0.48 0.36 -0.55 8.24 8.62 2dkaA1 VAL 61 HA 0.07 0.26 0.99 -0.75 4.13 4.69 2dkaA1 VAL 61 HB 0.24 -0.00 0.15 -0.04 2.12 2.46 2dkaA1 VAL 61 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 2dkaA1 VAL 61 HG23 0.22 0.01 -0.22 -0.04 0.95 0.91 2dkaA1 MET 62 H 0.05 0.55 0.29 -0.55 8.47 8.82 2dkaA1 MET 62 HA 0.07 0.23 1.03 -0.75 4.52 5.10 2dkaA1 MET 62 HB2 0.05 0.03 -0.16 -0.04 2.15 2.02 2dkaA1 MET 62 HB3 0.06 -0.02 0.03 -0.04 2.03 2.05 2dkaA1 MET 62 HG2 0.08 -0.09 -0.17 -0.04 2.63 2.42 2dkaA1 MET 62 HG3 0.06 -0.03 -0.48 -0.04 2.56 2.07 2dkaA1 MET 62 HE3 0.07 -0.03 -0.35 -0.04 2.10 1.75 2dkaA1 ILE 63 H 0.06 0.57 0.35 -0.55 8.25 8.68 2dkaA1 ILE 63 HA 0.04 0.33 1.03 -0.75 4.18 4.82 2dkaA1 ILE 63 HB 0.04 -0.11 0.36 -0.04 1.89 2.14 2dkaA1 ILE 63 HG12 0.02 0.09 0.00 -0.04 1.49 1.56 2dkaA1 ILE 63 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.05 2dkaA1 ILE 63 HG23 0.03 -0.00 -0.02 -0.04 0.93 0.90 2dkaA1 ILE 63 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 2dkaA1 THR 64 H 0.04 0.61 0.14 -0.55 8.28 8.53 2dkaA1 THR 64 HA 0.04 0.01 0.42 -0.75 4.39 4.11 2dkaA1 THR 64 HB 0.05 0.21 -0.00 -0.04 4.32 4.54 2dkaA1 THR 64 HG23 0.04 0.02 -0.34 -0.04 1.22 0.90 2dkaA1 ALA 65 H 0.04 0.13 0.08 -0.55 8.40 8.11 2dkaA1 ALA 65 HA 0.02 0.28 0.67 -0.75 4.34 4.56 2dkaA1 ALA 65 HB3 0.03 0.02 -0.19 -0.04 1.41 1.23 2dkaA1 SER 66 H 0.03 -0.03 -0.10 -0.55 8.46 7.81 2dkaA1 SER 66 HA 0.01 -0.15 0.21 -0.75 4.49 3.81 2dkaA1 SER 66 HB2 -0.01 0.03 -0.17 -0.04 3.95 3.76 2dkaA1 SER 66 HB3 -0.01 0.26 -0.18 -0.04 3.93 3.96 2dkaA1 ASN 68 HA 0.03 -0.02 0.26 -0.75 4.76 4.27 2dkaA1 ASN 68 HB2 0.03 -0.07 -0.08 -0.04 2.88 2.72 2dkaA1 ASN 68 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 2dkaA1 ASN 68 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2dkaA1 ASN 68 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 2dkaA1 PRO 69 HA 0.05 0.22 0.49 -0.51 4.44 4.69 2dkaA1 PRO 69 HB2 0.04 -0.09 0.05 -0.04 2.28 2.24 2dkaA1 PRO 69 HB3 0.04 0.08 0.12 -0.04 2.02 2.23 2dkaA1 PRO 69 HG2 0.04 -0.10 0.05 -0.04 2.03 1.97 2dkaA1 PRO 69 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2dkaA1 PRO 69 HD2 0.03 0.08 0.16 -0.04 3.68 3.92 2dkaA1 PRO 69 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 2dkaA1 PRO 70 HA 0.04 0.06 0.44 -0.51 4.44 4.47 2dkaA1 PRO 70 HB2 0.03 -0.10 -0.04 -0.04 2.28 2.13 2dkaA1 PRO 70 HB3 0.04 0.27 0.22 -0.04 2.02 2.50 2dkaA1 PRO 70 HG2 0.04 -0.07 0.11 -0.04 2.03 2.06 2dkaA1 PRO 70 HG3 0.04 0.16 0.17 -0.04 2.03 2.36 2dkaA1 PRO 70 HD2 0.06 0.05 0.26 -0.04 3.68 4.00 2dkaA1 PRO 70 HD3 0.07 0.32 0.22 -0.04 3.65 4.22 2dkaA1 GLU 71 H 0.04 0.10 -0.30 -0.55 8.60 7.90 2dkaA1 GLU 71 HA 0.03 0.07 0.50 -0.75 4.29 4.13 2dkaA1 GLU 71 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 2dkaA1 GLU 71 HB3 0.03 0.02 0.08 -0.04 1.99 2.07 2dkaA1 GLU 71 HG2 0.03 0.03 -0.25 -0.04 2.34 2.11 2dkaA1 GLU 71 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2dkaA1 ASP 72 H 0.04 0.52 -0.33 -0.55 8.40 8.07 2dkaA1 ASP 72 HA 0.04 -0.04 0.99 -0.75 4.63 4.87 2dkaA1 ASP 72 HB2 0.04 0.13 -0.02 -0.04 2.71 2.82 2dkaA1 ASP 72 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2dkaA1 ASN 73 H 0.04 0.68 0.31 -0.55 8.53 9.02 2dkaA1 ASN 73 HA 0.04 -0.03 0.33 -0.75 4.76 4.34 2dkaA1 ASN 73 HB2 0.04 -0.00 -0.34 -0.04 2.88 2.53 2dkaA1 ASN 73 HB3 0.03 0.08 -0.12 -0.04 2.79 2.75 2dkaA1 ASN 73 HD21 0.04 -0.05 -0.15 -0.04 7.03 6.83 2dkaA1 ASN 73 HD22 0.03 -0.05 -0.25 -0.04 7.74 7.43 2dkaA1 GLY 74 H 0.04 0.12 0.07 -0.55 8.43 8.12 2dkaA1 GLY 74 HA2 0.06 0.16 0.62 -0.51 4.01 4.34 2dkaA1 GLY 74 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 2dkaA1 VAL 75 H 0.06 0.56 0.37 -0.55 8.24 8.68 2dkaA1 VAL 75 HA 0.05 0.31 0.96 -0.75 4.13 4.69 2dkaA1 VAL 75 HB 0.04 0.02 -0.11 -0.04 2.12 2.02 2dkaA1 VAL 75 HG13 0.17 -0.02 0.00 -0.04 0.97 1.08 2dkaA1 VAL 75 HG23 0.07 0.00 -0.12 -0.04 0.95 0.86 2dkaA1 LYS 76 H 0.07 0.45 0.34 -0.55 8.42 8.72 2dkaA1 LYS 76 HA 0.09 0.10 0.89 -0.75 4.32 4.65 2dkaA1 LYS 76 HB2 0.06 -0.06 -0.03 -0.04 1.87 1.80 2dkaA1 LYS 76 HB3 0.07 0.07 -0.01 -0.04 1.79 1.87 2dkaA1 LYS 76 HG2 -0.12 0.04 -0.71 -0.04 1.46 0.63 2dkaA1 LYS 76 HG3 -0.01 -0.05 -0.50 -0.04 1.46 0.85 2dkaA1 LYS 76 HD2 -0.00 0.01 -0.15 -0.04 1.69 1.51 2dkaA1 LYS 76 HD3 0.05 -0.07 -0.14 -0.04 1.68 1.47 2dkaA1 LYS 76 HE2 -0.03 -0.03 0.15 -0.04 2.99 3.04 2dkaA1 LYS 76 HE3 0.04 -0.11 -0.06 -0.04 2.99 2.82 2dkaA1 VAL 77 H 0.32 0.13 0.18 -0.55 8.24 8.32 2dkaA1 VAL 77 HA 0.06 0.35 1.00 -0.75 4.13 4.78 2dkaA1 VAL 77 HB 0.04 -0.11 0.09 -0.04 2.12 2.10 2dkaA1 VAL 77 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 2dkaA1 VAL 77 HG23 0.12 0.00 -0.08 -0.04 0.95 0.95 2dkaA1 VAL 78 H -0.04 0.86 0.24 -0.55 8.24 8.75 2dkaA1 VAL 78 HA -0.09 0.12 0.83 -0.75 4.13 4.23 2dkaA1 VAL 78 HB -0.19 -0.10 -0.02 -0.04 2.12 1.77 2dkaA1 VAL 78 HG13 -0.30 0.08 -0.30 -0.04 0.97 0.42 2dkaA1 VAL 78 HG23 -0.44 -0.03 -0.40 -0.04 0.95 0.05 2dkaA1 ASP 79 H -0.08 0.49 -0.02 -0.55 8.40 8.24 2dkaA1 ASP 79 HA -0.12 0.14 0.47 -0.75 4.63 4.36 2dkaA1 ASP 79 HB2 -0.09 0.16 -0.06 -0.04 2.71 2.68 2dkaA1 ASP 79 HB3 -0.11 -0.05 0.02 -0.04 2.70 2.53 2dkaA1 PRO 80 HA -0.10 0.33 0.39 -0.51 4.44 4.56 2dkaA1 PRO 80 HB2 -0.09 -0.08 0.05 -0.04 2.28 2.12 2dkaA1 PRO 80 HB3 -0.09 0.07 0.07 -0.04 2.02 2.04 2dkaA1 PRO 80 HG2 -0.11 0.04 0.04 -0.04 2.03 1.97 2dkaA1 PRO 80 HG3 -0.10 0.23 -0.11 -0.04 2.03 2.00 2dkaA1 PRO 80 HD2 -0.12 0.01 0.16 -0.04 3.68 3.68 2dkaA1 PRO 80 HD3 -0.14 0.09 0.19 -0.04 3.65 3.75 2dkaA1 LEU 81 H -0.09 0.01 -0.27 -0.55 8.37 7.46 2dkaA1 LEU 81 HA -0.13 0.20 0.54 -0.75 4.35 4.21 2dkaA1 LEU 81 HB2 -0.08 -0.09 0.03 -0.04 1.64 1.45 2dkaA1 LEU 81 HB3 -0.09 0.01 0.01 -0.04 1.64 1.53 2dkaA1 LEU 81 HG -0.08 0.04 0.03 -0.04 1.64 1.59 2dkaA1 LEU 81 HD13 -0.08 0.03 -0.11 -0.04 0.93 0.73 2dkaA1 LEU 81 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2dkaA1 GLY 82 H -0.10 0.62 -0.35 -0.55 8.43 8.06 2dkaA1 GLY 82 HA2 -0.07 0.00 0.21 -0.51 4.01 3.64 2dkaA1 GLY 82 HA3 -0.05 0.16 0.68 -0.51 4.01 4.28 2dkaA1 SER 83 H -0.06 -0.02 -0.18 -0.55 8.46 7.65 2dkaA1 SER 83 HA 0.01 0.18 0.70 -0.75 4.49 4.62 2dkaA1 SER 83 HB2 -0.09 -0.08 0.06 -0.04 3.95 3.80 2dkaA1 SER 83 HB3 -0.11 0.10 -0.06 -0.04 3.93 3.82 2dkaA1 MET 84 H 0.00 0.05 0.10 -0.55 8.47 8.07 2dkaA1 MET 84 HA 0.05 0.14 0.44 -0.75 4.52 4.40 2dkaA1 MET 84 HB2 0.06 0.07 0.16 -0.04 2.15 2.40 2dkaA1 MET 84 HB3 0.05 -0.06 0.13 -0.04 2.03 2.11 2dkaA1 MET 84 HG2 -0.03 -0.09 0.03 -0.04 2.63 2.50 2dkaA1 MET 84 HG3 -0.00 0.20 -0.33 -0.04 2.56 2.39 2dkaA1 MET 84 HE3 -0.02 -0.03 0.01 -0.04 2.10 2.02 2dkaA1 LEU 85 H 0.05 0.31 0.21 -0.55 8.37 8.39 2dkaA1 LEU 85 HA -0.07 0.00 0.31 -0.75 4.35 3.84 2dkaA1 LEU 85 HB2 -0.02 0.01 0.00 -0.04 1.64 1.59 2dkaA1 LEU 85 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 2dkaA1 LEU 85 HG -0.01 0.13 -0.31 -0.04 1.64 1.41 2dkaA1 LEU 85 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 2dkaA1 LEU 85 HD23 -0.30 0.00 -0.16 -0.04 0.89 0.40 2dkaA1 GLU 86 H -0.11 0.12 0.13 -0.55 8.60 8.19 2dkaA1 GLU 86 HA -0.03 0.07 0.39 -0.75 4.29 3.96 2dkaA1 GLU 86 HB2 -0.09 0.12 0.14 -0.04 2.09 2.22 2dkaA1 GLU 86 HB3 -0.07 -0.02 0.10 -0.04 1.99 1.97 2dkaA1 GLU 86 HG2 0.07 -0.34 -0.16 -0.04 2.34 1.88 2dkaA1 GLU 86 HG3 0.01 0.05 0.06 -0.04 2.34 2.43 2dkaA1 SER 87 H -0.00 0.16 0.18 -0.55 8.46 8.25 2dkaA1 SER 87 HA 0.01 0.11 0.35 -0.75 4.49 4.20 2dkaA1 SER 87 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 2dkaA1 SER 87 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2dkaA1 SER 88 H 0.04 0.10 -0.20 -0.55 8.46 7.85 2dkaA1 SER 88 HA -0.11 0.07 0.38 -0.75 4.49 4.08 2dkaA1 SER 88 HB2 -0.03 0.06 0.06 -0.04 3.95 3.99 2dkaA1 SER 88 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 2dkaA1 TRP 89 H 0.19 0.50 -0.45 -0.55 7.97 7.67 2dkaA1 TRP 89 HA -0.41 0.14 0.70 -0.75 4.62 4.30 2dkaA1 TRP 89 HB2 -0.11 0.12 0.03 -0.04 3.23 3.22 2dkaA1 TRP 89 HB3 -0.10 -0.03 0.02 -0.04 3.23 3.07 2dkaA1 TRP 89 HD1 -0.03 -0.14 -0.20 -0.04 7.22 6.81 2dkaA1 TRP 89 HE1 -0.29 0.05 -0.06 -0.04 10.20 9.87 2dkaA1 TRP 89 HE3 -0.04 -0.06 -0.03 -0.04 7.59 7.42 2dkaA1 TRP 89 HZ2 -1.63 0.08 -0.04 -0.04 7.44 5.81 2dkaA1 TRP 89 HZ3 -0.09 0.07 -0.11 -0.04 7.13 6.96 2dkaA1 TRP 89 HH2 -0.23 0.11 -0.23 -0.04 7.19 6.80 2dkaA1 GLU 90 H -0.09 0.54 -0.20 -0.55 8.60 8.30 2dkaA1 GLU 90 HA -0.40 0.02 0.41 -0.75 4.29 3.56 2dkaA1 GLU 90 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 2dkaA1 GLU 90 HB3 0.10 0.18 0.04 -0.04 1.99 2.27 2dkaA1 GLU 90 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.20 2dkaA1 GLU 90 HG3 -0.01 0.12 0.11 -0.04 2.34 2.52 2dkaA1 LYS 91 H -0.25 0.26 -0.19 -0.55 8.42 7.69 2dkaA1 LYS 91 HA -0.05 0.06 0.40 -0.75 4.32 3.97 2dkaA1 LYS 91 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 2dkaA1 LYS 91 HB3 -0.15 0.01 0.08 -0.04 1.79 1.69 2dkaA1 LYS 91 HG2 -0.60 0.20 0.06 -0.04 1.46 1.08 2dkaA1 LYS 91 HG3 -0.70 0.01 -0.18 -0.04 1.46 0.55 2dkaA1 LYS 91 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 2dkaA1 LYS 91 HD3 -0.18 -0.04 0.01 -0.04 1.68 1.43 2dkaA1 LYS 91 HE2 -0.47 0.01 -0.00 -0.04 2.99 2.48 2dkaA1 LYS 91 HE3 -0.13 -0.03 0.00 -0.04 2.99 2.79 2dkaA1 TYR 92 H -0.39 0.19 -0.53 -0.55 8.29 7.01 2dkaA1 TYR 92 HA -0.19 0.08 0.46 -0.75 4.56 4.16 2dkaA1 TYR 92 HB2 -0.42 0.18 0.13 -0.04 3.06 2.91 2dkaA1 TYR 92 HB3 -0.47 0.01 0.00 -0.04 2.98 2.48 2dkaA1 TYR 92 HD2 -1.31 -0.02 -0.04 -0.04 7.15 5.74 2dkaA1 TYR 92 HE2 -0.63 -0.02 -0.07 -0.04 6.85 6.09 2dkaA1 ALA 93 H -0.05 0.44 -0.08 -0.55 8.40 8.17 2dkaA1 ALA 93 HA 0.08 0.06 0.40 -0.75 4.34 4.13 2dkaA1 ALA 93 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 2dkaA1 THR 94 H 0.08 0.54 -0.16 -0.55 8.28 8.19 2dkaA1 THR 94 HA 0.46 -0.04 0.30 -0.75 4.39 4.35 2dkaA1 THR 94 HB 0.08 0.15 0.14 -0.04 4.32 4.65 2dkaA1 THR 94 HG23 0.17 0.04 -0.02 -0.04 1.22 1.37 2dkaA1 ASP 95 H 0.09 0.37 -0.38 -0.55 8.40 7.93 2dkaA1 ASP 95 HA 0.08 0.02 0.37 -0.75 4.63 4.34 2dkaA1 ASP 95 HB2 0.05 0.17 0.17 -0.04 2.71 3.05 2dkaA1 ASP 95 HB3 0.03 -0.05 -0.03 -0.04 2.70 2.61 2dkaA1 LEU 96 H 0.06 0.43 -0.20 -0.55 8.37 8.11 2dkaA1 LEU 96 HA 0.04 0.01 0.41 -0.75 4.35 4.05 2dkaA1 LEU 96 HB2 -0.01 0.09 0.10 -0.04 1.64 1.79 2dkaA1 LEU 96 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.46 2dkaA1 LEU 96 HG -0.02 0.18 0.03 -0.04 1.64 1.79 2dkaA1 LEU 96 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2dkaA1 LEU 96 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2dkaA1 ALA 97 H 0.09 0.47 -0.14 -0.55 8.40 8.27 2dkaA1 ALA 97 HA -0.17 0.02 0.36 -0.75 4.34 3.80 2dkaA1 ALA 97 HB3 -0.24 -0.01 0.02 -0.04 1.41 1.14 2dkaA1 ASN 98 H 0.16 0.32 -0.44 -0.55 8.53 8.02 2dkaA1 ASN 98 HA 0.27 0.10 0.74 -0.75 4.76 5.11 2dkaA1 ASN 98 HB2 0.14 0.11 0.11 -0.04 2.88 3.19 2dkaA1 ASN 98 HB3 0.12 -0.10 0.12 -0.04 2.79 2.90 2dkaA1 ASN 98 HD21 0.18 0.19 0.09 -0.04 7.03 7.44 2dkaA1 ASN 98 HD22 0.14 -0.05 -0.01 -0.04 7.74 7.77 2dkaA1 ALA 99 H 0.16 0.23 -0.35 -0.55 8.40 7.89 2dkaA1 ALA 99 HA 0.08 0.06 0.51 -0.75 4.34 4.24 2dkaA1 ALA 99 HB3 0.11 0.00 -0.04 -0.04 1.41 1.44 2dkaA1 SER 100 H 0.06 0.54 0.31 -0.55 8.46 8.82 2dkaA1 SER 100 HA -0.04 0.28 0.98 -0.75 4.49 4.96 2dkaA1 SER 100 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 2dkaA1 SER 100 HB3 -0.02 0.10 0.10 -0.04 3.93 4.07 2dkaA1 PRO 101 HA 0.12 -0.05 0.47 -0.51 4.44 4.47 2dkaA1 PRO 101 HB2 0.04 0.05 -0.02 -0.04 2.28 2.30 2dkaA1 PRO 101 HB3 0.18 0.10 0.11 -0.04 2.02 2.37 2dkaA1 PRO 101 HG2 -0.10 -0.04 0.15 -0.04 2.03 2.00 2dkaA1 PRO 101 HG3 -0.29 0.02 0.17 -0.04 2.03 1.89 2dkaA1 PRO 101 HD2 -0.21 0.12 0.30 -0.04 3.68 3.85 2dkaA1 PRO 101 HD3 -0.48 0.26 0.17 -0.04 3.65 3.56 2dkaA1 SER 102 H -0.02 0.19 -0.13 -0.55 8.46 7.95 2dkaA1 SER 102 HA 0.01 0.18 0.80 -0.75 4.49 4.73 2dkaA1 SER 102 HB2 -0.02 -0.03 -0.01 -0.04 3.95 3.84 2dkaA1 SER 102 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2dkaA1 PRO 103 HA 0.00 0.15 0.34 -0.51 4.44 4.42 2dkaA1 PRO 103 HB2 0.00 0.02 0.18 -0.04 2.28 2.44 2dkaA1 PRO 103 HB3 0.01 0.04 -0.11 -0.04 2.02 1.91 2dkaA1 PRO 103 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 2dkaA1 PRO 103 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 2dkaA1 PRO 103 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 2dkaA1 PRO 103 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 2dkaA1 GLU 110 HA 0.01 0.02 0.24 -0.75 4.29 3.80 2dkaA1 LYS 111 H 0.01 0.17 0.09 -0.55 8.42 8.14 2dkaA1 LYS 111 HA 0.01 0.11 0.56 -0.75 4.32 4.25 2dkaA1 ASN 112 H 0.02 0.18 -0.58 -0.55 8.53 7.60 2dkaA1 ASN 112 HA 0.02 0.24 0.82 -0.75 4.76 5.09 2dkaA1 ASN 112 HB2 0.02 -0.04 -0.03 -0.04 2.88 2.79 2dkaA1 ASN 112 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2dkaA1 ASN 112 HD21 0.05 0.36 0.14 -0.04 7.03 7.53 2dkaA1 ASN 112 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 2dkaA1 SER 113 H 0.02 0.20 -0.30 -0.55 8.46 7.83 2dkaA1 SER 113 HA 0.04 0.31 0.60 -0.75 4.49 4.69 2dkaA1 SER 113 HB2 0.02 -0.10 0.06 -0.04 3.95 3.89 2dkaA1 SER 113 HB3 0.03 -0.00 0.00 -0.04 3.93 3.93 2dkaA1 LEU 114 H 0.08 0.72 0.06 -0.55 8.37 8.68 2dkaA1 LEU 114 HA 0.08 0.09 0.27 -0.75 4.35 4.03 2dkaA1 LEU 114 HB2 0.20 0.08 -0.20 -0.04 1.64 1.68 2dkaA1 LEU 114 HB3 0.14 -0.02 0.05 -0.04 1.64 1.77 2dkaA1 LEU 114 HG 0.09 -0.05 -0.31 -0.04 1.64 1.32 2dkaA1 LEU 114 HD13 0.06 0.02 -0.02 -0.04 0.93 0.96 2dkaA1 LEU 114 HD23 0.28 0.02 -0.07 -0.04 0.89 1.08 2dkaA1 VAL 115 H 0.06 0.19 -0.17 -0.55 8.24 7.77 2dkaA1 VAL 115 HA 0.04 0.10 0.35 -0.75 4.13 3.86 2dkaA1 VAL 115 HB 0.05 0.08 0.07 -0.04 2.12 2.29 2dkaA1 VAL 115 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 2dkaA1 VAL 115 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 2dkaA1 GLU 116 H 0.03 0.22 -0.42 -0.55 8.60 7.89 2dkaA1 GLU 116 HA 0.01 0.03 0.53 -0.75 4.29 4.10 2dkaA1 GLU 116 HB2 0.02 0.11 0.01 -0.04 2.09 2.18 2dkaA1 GLU 116 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 2dkaA1 GLU 116 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 2dkaA1 GLU 116 HG3 0.01 0.09 0.04 -0.04 2.34 2.44 2dkaA1 VAL 117 H 0.02 0.56 -0.14 -0.55 8.24 8.12 2dkaA1 VAL 117 HA -0.02 0.05 0.45 -0.75 4.13 3.86 2dkaA1 VAL 117 HB 0.01 0.11 0.02 -0.04 2.12 2.22 2dkaA1 VAL 117 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 2dkaA1 VAL 117 HG23 0.03 0.09 -0.15 -0.04 0.95 0.87 2dkaA1 ILE 118 H -0.00 0.49 -0.20 -0.55 8.25 7.99 2dkaA1 ILE 118 HA -0.06 0.05 0.42 -0.75 4.18 3.84 2dkaA1 ILE 118 HB -0.00 0.06 0.12 -0.04 1.89 2.03 2dkaA1 ILE 118 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.34 2dkaA1 ILE 118 HG13 -0.01 0.21 0.03 -0.04 1.21 1.40 2dkaA1 ILE 118 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 2dkaA1 ILE 118 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 2dkaA1 LYS 119 H -0.01 0.49 -0.12 -0.55 8.42 8.23 2dkaA1 LYS 119 HA -0.02 0.02 0.43 -0.75 4.32 4.00 2dkaA1 LYS 119 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 2dkaA1 LYS 119 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.76 2dkaA1 LYS 119 HG2 0.00 -0.08 0.07 -0.04 1.46 1.42 2dkaA1 LYS 119 HG3 0.01 0.39 0.18 -0.04 1.46 1.99 2dkaA1 LYS 119 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2dkaA1 LYS 119 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2dkaA1 LYS 119 HE2 0.01 -0.10 0.04 -0.04 2.99 2.90 2dkaA1 LYS 119 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2dkaA1 ASN 120 H -0.04 0.40 -0.44 -0.55 8.53 7.91 2dkaA1 ASN 120 HA -0.04 -0.00 0.45 -0.75 4.76 4.41 2dkaA1 ASN 120 HB2 -0.05 0.16 0.18 -0.04 2.88 3.13 2dkaA1 ASN 120 HB3 -0.06 -0.07 0.01 -0.04 2.79 2.64 2dkaA1 ASN 120 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 2dkaA1 ASN 120 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 2dkaA1 LEU 121 H -0.11 0.48 -0.16 -0.55 8.37 8.03 2dkaA1 LEU 121 HA -0.30 -0.00 0.44 -0.75 4.35 3.73 2dkaA1 LEU 121 HB2 -0.18 0.14 0.17 -0.04 1.64 1.72 2dkaA1 LEU 121 HB3 -0.40 -0.05 -0.02 -0.04 1.64 1.14 2dkaA1 LEU 121 HG -0.18 0.29 0.09 -0.04 1.64 1.80 2dkaA1 LEU 121 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.61 2dkaA1 LEU 121 HD23 -0.57 -0.03 0.00 -0.04 0.89 0.25 2dkaA1 VAL 122 H -0.08 0.57 -0.13 -0.55 8.24 8.05 2dkaA1 VAL 122 HA -0.02 0.00 0.37 -0.75 4.13 3.73 2dkaA1 VAL 122 HB -0.02 0.05 0.16 -0.04 2.12 2.28 2dkaA1 VAL 122 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 2dkaA1 VAL 122 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2dkaA1 SER 123 H -0.04 0.46 -0.23 -0.55 8.46 8.10 2dkaA1 SER 123 HA -0.01 0.05 0.52 -0.75 4.49 4.29 2dkaA1 SER 123 HB2 -0.02 0.00 0.13 -0.04 3.95 4.03 2dkaA1 SER 123 HB3 -0.03 0.05 0.20 -0.04 3.93 4.11 2dkaA1 ASP 124 H -0.07 0.67 0.05 -0.55 8.40 8.50 2dkaA1 ASP 124 HA -0.03 -0.01 0.42 -0.75 4.63 4.25 2dkaA1 ASP 124 HB2 -0.16 0.07 0.20 -0.04 2.71 2.78 2dkaA1 ASP 124 HB3 -0.10 -0.07 0.01 -0.04 2.70 2.50 2dkaA1 LEU 125 H -0.11 0.69 -0.11 -0.55 8.37 8.29 2dkaA1 LEU 125 HA 0.05 0.08 0.61 -0.75 4.35 4.34 2dkaA1 LEU 125 HB2 -0.11 0.11 0.02 -0.04 1.64 1.62 2dkaA1 LEU 125 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 2dkaA1 LEU 125 HG -0.49 -0.02 0.02 -0.04 1.64 1.10 2dkaA1 LEU 125 HD13 -1.24 -0.03 -0.04 -0.04 0.93 -0.42 2dkaA1 LEU 125 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 2dkaA1 LYS 126 H 0.02 0.26 -0.66 -0.55 8.42 7.50 2dkaA1 LYS 126 HA 0.04 0.05 0.34 -0.75 4.32 4.00 2dkaA1 LYS 126 HB2 0.08 0.12 0.03 -0.04 1.87 2.05 2dkaA1 LYS 126 HB3 0.04 -0.10 0.16 -0.04 1.79 1.85 2dkaA1 LYS 126 HG2 0.05 0.09 -0.24 -0.04 1.46 1.31 2dkaA1 LYS 126 HG3 0.03 -0.10 -0.03 -0.04 1.46 1.32 2dkaA1 LYS 126 HD2 0.02 0.24 0.15 -0.04 1.69 2.05 2dkaA1 LYS 126 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 2dkaA1 LYS 126 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 2dkaA1 LYS 126 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 2dkaA1 ILE 127 H 0.07 0.42 0.02 -0.55 8.25 8.21 2dkaA1 ILE 127 HA 0.15 0.16 0.60 -0.75 4.18 4.33 2dkaA1 ILE 127 HB 0.07 -0.11 0.09 -0.04 1.89 1.90 2dkaA1 ILE 127 HG12 0.41 0.06 -0.08 -0.04 1.49 1.85 2dkaA1 ILE 127 HG13 0.18 -0.03 -0.26 -0.04 1.21 1.07 2dkaA1 ILE 127 HG23 0.11 -0.02 -0.26 -0.04 0.93 0.72 2dkaA1 ILE 127 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.76 2dkaA1 ASP 128 H 0.05 0.28 0.09 -0.55 8.40 8.27 2dkaA1 ASP 128 HA 0.02 0.06 0.69 -0.75 4.63 4.65 2dkaA1 ASP 128 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 2dkaA1 ASP 128 HB3 0.01 0.09 0.22 -0.04 2.70 2.98 2dkaA1 LEU 129 H 0.02 0.20 0.12 -0.55 8.37 8.16 2dkaA1 LEU 129 HA 0.02 0.18 0.28 -0.75 4.35 4.08 2dkaA1 LEU 129 HB2 0.02 -0.08 0.05 -0.04 1.64 1.59 2dkaA1 LEU 129 HB3 0.02 0.07 0.03 -0.04 1.64 1.72 2dkaA1 LEU 129 HG 0.02 0.04 0.04 -0.04 1.64 1.71 2dkaA1 LEU 129 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2dkaA1 LEU 129 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2dkaA1 SER 130 H 0.01 -0.05 -0.44 -0.55 8.46 7.44 2dkaA1 SER 130 HA 0.01 0.11 0.43 -0.75 4.49 4.29 2dkaA1 SER 130 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 2dkaA1 SER 130 HB3 0.01 -0.08 0.01 -0.04 3.93 3.83 2dkaA1 ILE 131 H 0.01 0.35 -0.28 -0.55 8.25 7.77 2dkaA1 ILE 131 HA -0.01 0.03 0.53 -0.75 4.18 3.98 2dkaA1 ILE 131 HB 0.00 0.13 0.15 -0.04 1.89 2.12 2dkaA1 ILE 131 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 2dkaA1 ILE 131 HG13 -0.00 -0.16 0.02 -0.04 1.21 1.02 2dkaA1 ILE 131 HG23 -0.02 0.01 -0.27 -0.04 0.93 0.62 2dkaA1 ILE 131 HD13 -0.02 -0.01 0.08 -0.04 0.88 0.89 2dkaA1 PRO 132 HA -0.01 0.24 0.50 -0.51 4.44 4.67 2dkaA1 PRO 132 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 2dkaA1 PRO 132 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.96 2dkaA1 PRO 132 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.00 2dkaA1 PRO 132 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2dkaA1 PRO 132 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2dkaA1 PRO 132 HD3 -0.01 0.18 0.34 -0.04 3.65 4.12 2dkaA1 ALA 133 H -0.01 0.70 0.48 -0.55 8.40 9.02 2dkaA1 ALA 133 HA -0.03 0.05 0.59 -0.75 4.34 4.19 2dkaA1 ALA 133 HB3 -0.03 -0.02 0.16 -0.04 1.41 1.47 2dkaA1 ASN 134 H -0.07 0.25 0.08 -0.55 8.53 8.25 2dkaA1 ASN 134 HA -0.08 0.25 0.95 -0.75 4.76 5.13 2dkaA1 ASN 134 HB2 -0.06 0.19 -0.05 -0.04 2.88 2.92 2dkaA1 ASN 134 HB3 -0.06 -0.10 -0.02 -0.04 2.79 2.57 2dkaA1 ASN 134 HD21 -0.03 -0.11 -0.10 -0.04 7.03 6.74 2dkaA1 ASN 134 HD22 -0.04 0.54 0.04 -0.04 7.74 8.24 2dkaA1 VAL 135 H -0.17 0.63 0.37 -0.55 8.24 8.53 2dkaA1 VAL 135 HA -0.15 0.25 1.10 -0.75 4.13 4.57 2dkaA1 VAL 135 HB -0.57 0.00 0.05 -0.04 2.12 1.56 2dkaA1 VAL 135 HG13 -0.23 -0.03 -0.33 -0.04 0.97 0.34 2dkaA1 VAL 135 HG23 -1.14 -0.01 -0.14 -0.04 0.95 -0.37 2dkaA1 VAL 136 H -0.06 0.62 0.42 -0.55 8.24 8.67 2dkaA1 VAL 136 HA 0.11 0.18 1.03 -0.75 4.13 4.70 2dkaA1 VAL 136 HB 0.29 -0.06 0.00 -0.04 2.12 2.31 2dkaA1 VAL 136 HG13 0.13 0.01 -0.26 -0.04 0.97 0.80 2dkaA1 VAL 136 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 2dkaA1 ILE 137 H 0.25 0.47 0.43 -0.55 8.25 8.84 2dkaA1 ILE 137 HA 0.17 0.33 1.04 -0.75 4.18 4.97 2dkaA1 ILE 137 HB 0.45 0.05 -0.15 -0.04 1.89 2.20 2dkaA1 ILE 137 HG12 0.08 -0.04 -0.04 -0.04 1.49 1.45 2dkaA1 ILE 137 HG13 0.10 0.09 0.09 -0.04 1.21 1.45 2dkaA1 ILE 137 HG23 0.23 0.02 -0.02 -0.04 0.93 1.12 2dkaA1 ILE 137 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.70 2dkaA1 ALA 138 H 0.11 0.56 0.44 -0.55 8.40 8.97 2dkaA1 ALA 138 HA 0.05 0.07 0.59 -0.75 4.34 4.30 2dkaA1 ALA 138 HB3 0.15 0.02 -0.05 -0.04 1.41 1.49 2dkaA1 ARG 139 H 0.09 0.67 0.28 -0.55 8.46 8.94 2dkaA1 ARG 139 HA 0.07 0.08 0.96 -0.75 4.34 4.69 2dkaA1 ARG 139 HB2 0.05 -0.02 0.12 -0.04 1.90 2.01 2dkaA1 ARG 139 HB3 0.04 0.03 -0.17 -0.04 1.80 1.66 2dkaA1 ARG 139 HG2 0.05 -0.07 -0.24 -0.04 1.67 1.37 2dkaA1 ARG 139 HG3 0.06 0.07 -0.28 -0.04 1.67 1.48 2dkaA1 ARG 139 HD2 0.04 -0.09 -0.47 -0.04 3.22 2.67 2dkaA1 ARG 139 HD3 0.03 0.03 -0.22 -0.04 3.22 3.02 2dkaA1 ASP 140 H 0.06 0.38 0.34 -0.55 8.40 8.64 2dkaA1 ASP 140 HA 0.07 0.23 0.91 -0.75 4.63 5.08 2dkaA1 ASP 140 HB2 0.06 -0.13 0.30 -0.04 2.71 2.90 2dkaA1 ASP 140 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 2dkaA1 SER 141 H 0.08 0.03 0.24 -0.55 8.46 8.26 2dkaA1 SER 141 HA 0.12 0.24 0.60 -0.75 4.49 4.69 2dkaA1 SER 141 HB2 0.24 0.26 0.19 -0.04 3.95 4.60 2dkaA1 SER 141 HB3 0.17 -0.08 0.09 -0.04 3.93 4.06 2dkaA1 ARG 142 H 0.07 -0.06 -0.25 -0.55 8.46 7.67 2dkaA1 ARG 142 HA 0.06 0.11 0.48 -0.75 4.34 4.23 2dkaA1 ARG 142 HB2 0.05 -0.07 0.07 -0.04 1.90 1.91 2dkaA1 ARG 142 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 2dkaA1 ARG 142 HG2 0.05 0.18 0.12 -0.04 1.67 1.98 2dkaA1 ARG 142 HG3 0.06 -0.13 0.08 -0.04 1.67 1.63 2dkaA1 ARG 142 HD2 0.04 -0.14 0.06 -0.04 3.22 3.14 2dkaA1 ARG 142 HD3 0.04 0.41 0.14 -0.04 3.22 3.77 2dkaA1 GLU 143 H 0.04 0.18 0.23 -0.55 8.60 8.50 2dkaA1 GLU 143 HA 0.03 0.16 0.46 -0.75 4.29 4.19 2dkaA1 GLU 143 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 2dkaA1 GLU 143 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 2dkaA1 GLU 143 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 2dkaA1 GLU 143 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 2dkaA1 SER 144 H 0.03 0.09 -0.20 -0.55 8.46 7.83 2dkaA1 SER 144 HA 0.03 0.18 0.61 -0.75 4.49 4.55 2dkaA1 SER 144 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 2dkaA1 SER 144 HB3 0.03 0.03 -0.02 -0.04 3.93 3.92 2dkaA1 SER 145 H 0.04 0.32 -0.44 -0.55 8.46 7.83 2dkaA1 SER 145 HA 0.03 -0.01 0.35 -0.75 4.49 4.10 2dkaA1 SER 145 HB2 0.05 0.31 0.04 -0.04 3.95 4.32 2dkaA1 SER 145 HB3 0.05 -0.02 -0.03 -0.04 3.93 3.89 2dkaA1 PRO 146 HA 0.03 0.05 0.41 -0.51 4.44 4.42 2dkaA1 PRO 146 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 2dkaA1 PRO 146 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 2dkaA1 PRO 146 HG2 0.04 0.09 0.05 -0.04 2.03 2.16 2dkaA1 PRO 146 HG3 0.05 0.01 0.02 -0.04 2.03 2.07 2dkaA1 PRO 146 HD2 0.03 0.27 -0.15 -0.04 3.68 3.79 2dkaA1 PRO 146 HD3 0.05 0.24 0.03 -0.04 3.65 3.92 2dkaA1 ALA 147 H 0.02 0.21 -0.26 -0.55 8.40 7.82 2dkaA1 ALA 147 HA 0.02 0.08 0.44 -0.75 4.34 4.13 2dkaA1 ALA 147 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2dkaA1 LEU 148 H 0.01 0.51 -0.08 -0.55 8.37 8.27 2dkaA1 LEU 148 HA -0.01 0.06 0.41 -0.75 4.35 4.06 2dkaA1 LEU 148 HB2 0.01 0.03 0.06 -0.04 1.64 1.69 2dkaA1 LEU 148 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.52 2dkaA1 LEU 148 HG 0.02 0.16 0.01 -0.04 1.64 1.79 2dkaA1 LEU 148 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2dkaA1 LEU 148 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 2dkaA1 SER 149 H -0.00 0.57 -0.28 -0.55 8.46 8.20 2dkaA1 SER 149 HA -0.06 0.02 0.39 -0.75 4.49 4.09 2dkaA1 SER 149 HB2 0.01 -0.02 0.02 -0.04 3.95 3.91 2dkaA1 SER 149 HB3 0.00 0.17 0.12 -0.04 3.93 4.19 2dkaA1 MET 150 H -0.01 0.45 -0.15 -0.55 8.47 8.21 2dkaA1 MET 150 HA -0.05 0.01 0.38 -0.75 4.52 4.11 2dkaA1 MET 150 HB2 0.02 0.11 0.18 -0.04 2.15 2.41 2dkaA1 MET 150 HB3 0.03 0.00 -0.03 -0.04 2.03 1.99 2dkaA1 MET 150 HG2 0.02 -0.03 0.02 -0.04 2.63 2.60 2dkaA1 MET 150 HG3 0.02 0.05 0.05 -0.04 2.56 2.64 2dkaA1 MET 150 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 2dkaA1 ALA 151 H -0.02 0.45 -0.28 -0.55 8.40 8.01 2dkaA1 ALA 151 HA 0.02 0.06 0.39 -0.75 4.34 4.05 2dkaA1 ALA 151 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 2dkaA1 THR 152 H -0.18 0.46 -0.31 -0.55 8.28 7.70 2dkaA1 THR 152 HA -0.36 0.15 0.34 -0.75 4.39 3.77 2dkaA1 THR 152 HB -0.35 0.09 0.10 -0.04 4.32 4.12 2dkaA1 THR 152 HG23 -0.58 -0.02 -0.11 -0.04 1.22 0.47 2dkaA1 ILE 153 H -0.34 0.56 -0.18 -0.55 8.25 7.74 2dkaA1 ILE 153 HA -0.78 -0.01 0.37 -0.75 4.18 3.00 2dkaA1 ILE 153 HB -0.22 0.12 0.11 -0.04 1.89 1.85 2dkaA1 ILE 153 HG12 -0.21 -0.04 -0.07 -0.04 1.49 1.13 2dkaA1 ILE 153 HG13 -0.23 0.14 -0.00 -0.04 1.21 1.08 2dkaA1 ILE 153 HG23 -0.59 -0.01 -0.14 -0.04 0.93 0.15 2dkaA1 ILE 153 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.72 2dkaA1 ASP 154 H -0.21 0.43 -0.39 -0.55 8.40 7.68 2dkaA1 ASP 154 HA -0.56 0.01 0.35 -0.75 4.63 3.68 2dkaA1 ASP 154 HB2 0.07 0.23 0.12 -0.04 2.71 3.09 2dkaA1 ASP 154 HB3 0.16 -0.04 -0.07 -0.04 2.70 2.70 2dkaA1 GLY 155 H -0.30 0.33 -0.34 -0.55 8.43 7.58 2dkaA1 GLY 155 HA2 -0.74 -0.00 0.35 -0.51 4.01 3.11 2dkaA1 GLY 155 HA3 -0.61 0.16 0.35 -0.51 4.01 3.40 2dkaA1 PHE 156 H -0.40 0.39 -0.16 -0.55 8.34 7.62 2dkaA1 PHE 156 HA -0.14 0.09 0.22 -0.75 4.62 4.04 2dkaA1 PHE 156 HB2 -0.35 0.17 0.11 -0.04 3.15 3.03 2dkaA1 PHE 156 HB3 -0.12 -0.02 -0.16 -0.04 3.06 2.72 2dkaA1 PHE 156 HD2 -0.31 0.11 -0.03 -0.04 7.28 7.00 2dkaA1 PHE 156 HE2 -0.04 -0.05 -0.14 -0.04 7.38 7.12 2dkaA1 PHE 156 HZ -0.02 -0.01 -0.19 -0.04 7.32 7.07 2dkaA1 GLN 157 H -0.17 0.48 -0.27 -0.55 8.47 7.96 2dkaA1 GLN 157 HA 0.03 0.09 0.37 -0.75 4.36 4.09 2dkaA1 GLN 157 HB2 -0.54 0.08 0.03 -0.04 2.15 1.68 2dkaA1 GLN 157 HB3 0.05 -0.07 0.05 -0.04 2.02 2.01 2dkaA1 GLN 157 HG2 0.10 -0.00 -0.01 -0.04 2.40 2.45 2dkaA1 GLN 157 HG3 -0.16 0.10 0.01 -0.04 2.39 2.30 2dkaA1 GLN 157 HE21 0.21 -0.07 -0.02 -0.04 6.97 7.06 2dkaA1 GLN 157 HE22 0.24 0.02 -0.00 -0.04 7.69 7.91 2dkaA1 SER 158 H -0.15 0.34 -0.71 -0.55 8.46 7.40 2dkaA1 SER 158 HA 0.20 0.10 0.28 -0.75 4.49 4.31 2dkaA1 SER 158 HB2 -0.14 0.16 0.04 -0.04 3.95 3.97 2dkaA1 SER 158 HB3 0.11 -0.19 0.03 -0.04 3.93 3.84 2dkaA1 VAL 159 H 0.01 0.45 -0.44 -0.55 8.24 7.70 2dkaA1 VAL 159 HA 0.03 0.06 0.83 -0.75 4.13 4.29 2dkaA1 VAL 159 HB 0.02 0.12 0.08 -0.04 2.12 2.29 2dkaA1 VAL 159 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 2dkaA1 VAL 159 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 2dkaA1 PRO 160 HA 0.05 -0.04 0.34 -0.51 4.44 4.27 2dkaA1 PRO 160 HB2 0.03 0.03 -0.00 -0.04 2.28 2.29 2dkaA1 PRO 160 HB3 0.03 0.08 0.06 -0.04 2.02 2.14 2dkaA1 PRO 160 HG2 0.03 -0.17 -0.10 -0.04 2.03 1.75 2dkaA1 PRO 160 HG3 0.04 0.12 -0.19 -0.04 2.03 1.96 2dkaA1 PRO 160 HD2 0.03 0.03 0.15 -0.04 3.68 3.85 2dkaA1 PRO 160 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 2dkaA1 ASN 161 H 0.04 0.02 0.15 -0.55 8.53 8.18 2dkaA1 ASN 161 HA 0.02 -0.07 0.36 -0.75 4.76 4.31 2dkaA1 ASN 161 HB2 0.01 0.35 -0.01 -0.04 2.88 3.19 2dkaA1 ASN 161 HB3 0.01 -0.06 0.05 -0.04 2.79 2.74 2dkaA1 ASN 161 HD21 0.02 -0.15 -0.13 -0.04 7.03 6.73 2dkaA1 ASN 161 HD22 0.02 0.60 -0.17 -0.04 7.74 8.15 2dkaA1 THR 162 H 0.04 0.12 0.04 -0.55 8.28 7.93 2dkaA1 THR 162 HA -0.01 0.14 1.04 -0.75 4.39 4.80 2dkaA1 THR 162 HB 0.05 -0.00 -0.02 -0.04 4.32 4.30 2dkaA1 THR 162 HG23 -0.05 -0.06 -0.28 -0.04 1.22 0.80 2dkaA1 LYS 163 H -0.03 0.85 0.24 -0.55 8.42 8.93 2dkaA1 LYS 163 HA 0.01 0.07 0.90 -0.75 4.32 4.55 2dkaA1 LYS 163 HB2 -0.03 -0.04 0.02 -0.04 1.87 1.78 2dkaA1 LYS 163 HB3 -0.05 0.14 0.21 -0.04 1.79 2.05 2dkaA1 LYS 163 HG2 -0.10 0.02 -0.20 -0.04 1.46 1.14 2dkaA1 LYS 163 HG3 -0.08 -0.04 0.06 -0.04 1.46 1.35 2dkaA1 LYS 163 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2dkaA1 LYS 163 HD3 -0.05 0.04 -0.03 -0.04 1.68 1.60 2dkaA1 LYS 163 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2dkaA1 LYS 163 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2dkaA1 TYR 164 H -0.12 0.17 0.17 -0.55 8.29 7.96 2dkaA1 TYR 164 HA -0.20 0.42 1.11 -0.75 4.56 5.13 2dkaA1 TYR 164 HB2 -0.23 -0.01 -0.04 -0.04 3.06 2.74 2dkaA1 TYR 164 HB3 -0.28 0.02 -0.22 -0.04 2.98 2.45 2dkaA1 TYR 164 HD2 0.07 0.04 -0.24 -0.04 7.15 6.99 2dkaA1 TYR 164 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.75 2dkaA1 GLN 165 H 0.05 0.49 0.41 -0.55 8.47 8.87 2dkaA1 GLN 165 HA -0.25 0.13 0.84 -0.75 4.36 4.32 2dkaA1 GLN 165 HB2 -0.08 0.08 -0.07 -0.04 2.15 2.04 2dkaA1 GLN 165 HB3 0.08 -0.03 0.10 -0.04 2.02 2.14 2dkaA1 GLN 165 HG2 -0.25 0.03 -0.04 -0.04 2.40 2.10 2dkaA1 GLN 165 HG3 -0.74 -0.07 -0.13 -0.04 2.39 1.40 2dkaA1 GLN 165 HE21 -0.17 -0.02 0.02 -0.04 6.97 6.76 2dkaA1 GLN 165 HE22 -0.16 0.02 -0.01 -0.04 7.69 7.50 2dkaA1 ASP 166 H -0.22 0.24 0.13 -0.55 8.40 8.00 2dkaA1 ASP 166 HA 0.10 0.21 1.07 -0.75 4.63 5.26 2dkaA1 ASP 166 HB2 0.25 0.06 -0.09 -0.04 2.71 2.88 2dkaA1 ASP 166 HB3 0.01 0.02 0.15 -0.04 2.70 2.85 2dkaA1 PHE 167 H 0.12 0.72 0.32 -0.55 8.34 8.95 2dkaA1 PHE 167 HA -0.28 0.13 0.70 -0.75 4.62 4.42 2dkaA1 PHE 167 HB2 -0.67 0.06 0.05 -0.04 3.15 2.55 2dkaA1 PHE 167 HB3 -1.72 -0.05 0.07 -0.04 3.06 1.32 2dkaA1 PHE 167 HD2 -0.17 -0.01 -0.04 -0.04 7.28 7.02 2dkaA1 PHE 167 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 2dkaA1 PHE 167 HZ 0.01 0.13 -0.04 -0.04 7.32 7.38 2dkaA1 GLY 168 H -0.05 0.03 -0.29 -0.55 8.43 7.58 2dkaA1 GLY 168 HA2 -0.00 0.00 0.24 -0.51 4.01 3.74 2dkaA1 GLY 168 HA3 -0.03 0.04 0.33 -0.51 4.01 3.85 2dkaA1 LEU 169 H 0.04 0.08 0.17 -0.55 8.37 8.12 2dkaA1 LEU 169 HA 0.09 0.23 0.53 -0.75 4.35 4.44 2dkaA1 LEU 169 HB2 0.08 -0.02 0.21 -0.04 1.64 1.87 2dkaA1 LEU 169 HB3 0.06 -0.04 0.02 -0.04 1.64 1.64 2dkaA1 LEU 169 HG 0.10 0.02 -0.01 -0.04 1.64 1.71 2dkaA1 LEU 169 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.03 2dkaA1 LEU 169 HD23 0.07 0.03 -0.15 -0.04 0.89 0.81 2dkaA1 PHE 170 H 0.17 0.63 0.45 -0.55 8.34 9.04 2dkaA1 PHE 170 HA -0.04 0.08 0.77 -0.75 4.62 4.68 2dkaA1 PHE 170 HB2 0.03 0.10 -0.13 -0.04 3.15 3.11 2dkaA1 PHE 170 HB3 -0.04 0.03 -0.19 -0.04 3.06 2.82 2dkaA1 PHE 170 HD2 -0.06 0.07 -0.03 -0.04 7.28 7.22 2dkaA1 PHE 170 HE2 -0.29 0.01 -0.11 -0.04 7.38 6.95 2dkaA1 PHE 170 HZ -0.13 -0.04 -0.10 -0.04 7.32 7.01 2dkaA1 THR 171 H -0.25 0.10 0.13 -0.55 8.28 7.71 2dkaA1 THR 171 HA -0.03 0.07 0.62 -0.75 4.39 4.29 2dkaA1 THR 171 HB -0.12 0.23 0.15 -0.04 4.32 4.53 2dkaA1 THR 171 HG23 -0.09 -0.01 -0.09 -0.04 1.22 0.98 2dkaA1 THR 172 H -0.03 0.34 0.21 -0.55 8.28 8.24 2dkaA1 THR 172 HA 0.07 0.09 0.32 -0.75 4.39 4.11 2dkaA1 THR 172 HB -0.03 0.03 0.06 -0.04 4.32 4.34 2dkaA1 THR 172 HG23 0.11 0.02 -0.17 -0.04 1.22 1.14 2dkaA1 PRO 173 HA -0.07 0.14 0.36 -0.51 4.44 4.36 2dkaA1 PRO 173 HB2 -0.14 -0.05 0.02 -0.04 2.28 2.07 2dkaA1 PRO 173 HB3 -0.04 0.13 0.03 -0.04 2.02 2.10 2dkaA1 PRO 173 HG2 -0.10 0.01 0.29 -0.04 2.03 2.19 2dkaA1 PRO 173 HG3 -0.09 0.31 0.15 -0.04 2.03 2.36 2dkaA1 PRO 173 HD2 -0.14 0.01 0.07 -0.04 3.68 3.58 2dkaA1 PRO 173 HD3 -0.08 0.02 0.06 -0.04 3.65 3.62 2dkaA1 GLU 174 H -0.41 0.08 -0.44 -0.55 8.60 7.28 2dkaA1 GLU 174 HA -0.90 0.11 0.39 -0.75 4.29 3.13 2dkaA1 GLU 174 HB2 -1.10 0.04 0.11 -0.04 2.09 1.11 2dkaA1 GLU 174 HB3 -2.45 0.07 -0.03 -0.04 1.99 -0.47 2dkaA1 GLU 174 HG2 -1.92 0.08 0.02 -0.04 2.34 0.49 2dkaA1 GLU 174 HG3 -0.97 -0.09 0.03 -0.04 2.34 1.27 2dkaA1 LEU 175 H -0.10 0.37 -0.27 -0.55 8.37 7.82 2dkaA1 LEU 175 HA 0.13 0.04 0.29 -0.75 4.35 4.06 2dkaA1 LEU 175 HB2 0.20 -0.03 -0.05 -0.04 1.64 1.71 2dkaA1 LEU 175 HB3 0.09 0.11 -0.01 -0.04 1.64 1.79 2dkaA1 LEU 175 HG 0.08 0.00 -0.21 -0.04 1.64 1.47 2dkaA1 LEU 175 HD13 -0.10 -0.02 -0.46 -0.04 0.93 0.31 2dkaA1 LEU 175 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.72 2dkaA1 HIS 176 H 0.17 0.37 -0.25 -0.55 8.41 8.16 2dkaA1 HIS 176 HA -0.04 0.05 0.32 -0.75 4.63 4.21 2dkaA1 HIS 176 HB2 -0.01 0.02 0.04 -0.04 3.26 3.26 2dkaA1 HIS 176 HB3 -0.02 0.09 -0.06 -0.04 3.20 3.16 2dkaA1 HIS 176 HD2 -0.01 0.21 -0.11 -0.04 6.97 7.01 2dkaA1 HIS 176 HE1 0.00 -0.09 -0.19 -0.04 7.75 7.43 2dkaA1 TYR 177 H 0.09 0.33 -0.43 -0.55 8.29 7.72 2dkaA1 TYR 177 HA 0.09 0.07 0.37 -0.75 4.56 4.34 2dkaA1 TYR 177 HB2 0.05 -0.02 0.05 -0.04 3.06 3.10 2dkaA1 TYR 177 HB3 -0.22 0.07 0.16 -0.04 2.98 2.95 2dkaA1 TYR 177 HD2 0.11 -0.01 -0.15 -0.04 7.15 7.06 2dkaA1 TYR 177 HE2 -0.04 0.14 -0.07 -0.04 6.85 6.85 2dkaA1 VAL 178 H -0.03 0.47 -0.12 -0.55 8.24 8.00 2dkaA1 VAL 178 HA -0.22 0.05 0.31 -0.75 4.13 3.51 2dkaA1 VAL 178 HB -0.42 0.03 -0.09 -0.04 2.12 1.61 2dkaA1 VAL 178 HG13 -0.28 0.00 -0.18 -0.04 0.97 0.48 2dkaA1 VAL 178 HG23 -0.41 0.02 -0.08 -0.04 0.95 0.44 2dkaA1 THR 179 H -0.11 0.39 -0.38 -0.55 8.28 7.63 2dkaA1 THR 179 HA -0.09 0.00 0.20 -0.75 4.39 3.75 2dkaA1 THR 179 HB -0.12 0.05 0.01 -0.04 4.32 4.22 2dkaA1 THR 179 HG23 -0.11 0.03 -0.32 -0.04 1.22 0.78 2dkaA1 ARG 180 H -0.13 0.45 -0.24 -0.55 8.46 7.99 2dkaA1 ARG 180 HA -0.15 0.31 0.36 -0.75 4.34 4.11 2dkaA1 ARG 180 HB2 -0.21 0.02 -0.09 -0.04 1.90 1.57 2dkaA1 ARG 180 HB3 -0.24 0.01 0.10 -0.04 1.80 1.63 2dkaA1 ARG 180 HG2 -0.42 -0.01 -0.26 -0.04 1.67 0.93 2dkaA1 ARG 180 HG3 -0.31 -0.03 -0.00 -0.04 1.67 1.29 2dkaA1 ARG 180 HD2 -0.50 0.24 0.04 -0.04 3.22 2.96 2dkaA1 ARG 180 HD3 -1.24 -0.09 -0.03 -0.04 3.22 1.82 2dkaA1 THR 181 H -0.27 0.61 -0.17 -0.55 8.28 7.91 2dkaA1 THR 181 HA -0.07 0.18 0.26 -0.75 4.39 4.01 2dkaA1 THR 181 HB -0.14 0.12 -0.20 -0.04 4.32 4.06 2dkaA1 THR 181 HG23 -0.41 -0.03 -0.28 -0.04 1.22 0.46 2dkaA1 LEU 182 H -0.11 0.55 -0.37 -0.55 8.37 7.90 2dkaA1 LEU 182 HA -0.03 -0.01 0.46 -0.75 4.35 4.02 2dkaA1 LEU 182 HB2 -0.05 0.17 0.09 -0.04 1.64 1.81 2dkaA1 LEU 182 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 2dkaA1 LEU 182 HG -0.01 0.04 0.04 -0.04 1.64 1.67 2dkaA1 LEU 182 HD13 0.09 -0.04 -0.14 -0.04 0.93 0.79 2dkaA1 LEU 182 HD23 0.05 -0.02 0.02 -0.04 0.89 0.91 2dkaA1 ASN 183 H -0.08 0.35 -0.44 -0.55 8.53 7.81 2dkaA1 ASN 183 HA -0.05 0.11 0.88 -0.75 4.76 4.95 2dkaA1 ASN 183 HB2 -0.09 0.27 0.15 -0.04 2.88 3.18 2dkaA1 ASN 183 HB3 -0.07 -0.13 0.06 -0.04 2.79 2.62 2dkaA1 ASN 183 HD21 -0.08 0.35 0.20 -0.04 7.03 7.46 2dkaA1 ASN 183 HD22 -0.09 0.34 0.16 -0.04 7.74 8.11 2dkaA1 ASP 184 H -0.06 0.33 -0.05 -0.55 8.40 8.08 2dkaA1 ASP 184 HA -0.03 0.10 0.81 -0.75 4.63 4.76 2dkaA1 ASP 184 HB2 -0.06 0.03 -0.09 -0.04 2.71 2.55 2dkaA1 ASP 184 HB3 -0.08 0.14 0.11 -0.04 2.70 2.83 2dkaA1 PRO 185 HA -0.00 0.28 0.54 -0.51 4.44 4.75 2dkaA1 PRO 185 HB2 -0.00 -0.04 -0.01 -0.04 2.28 2.19 2dkaA1 PRO 185 HB3 -0.01 0.07 0.10 -0.04 2.02 2.15 2dkaA1 PRO 185 HG2 -0.01 -0.06 0.04 -0.04 2.03 1.97 2dkaA1 PRO 185 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 2dkaA1 PRO 185 HD2 -0.02 0.14 0.10 -0.04 3.68 3.86 2dkaA1 PRO 185 HD3 -0.02 0.24 -0.17 -0.04 3.65 3.65 2dkaA1 ASP 186 H 0.01 0.11 -0.29 -0.55 8.40 7.69 2dkaA1 ASP 186 HA -0.01 0.07 0.41 -0.75 4.63 4.34 2dkaA1 ASP 186 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 2dkaA1 ASP 186 HB3 -0.03 0.02 0.05 -0.04 2.70 2.71 2dkaA1 PHE 187 H 0.12 0.44 -0.37 -0.55 8.34 7.98 2dkaA1 PHE 187 HA -0.05 0.08 0.52 -0.75 4.62 4.41 2dkaA1 PHE 187 HB2 -0.06 -0.06 0.03 -0.04 3.15 3.02 2dkaA1 PHE 187 HB3 -0.11 0.14 -0.02 -0.04 3.06 3.03 2dkaA1 PHE 187 HD2 -0.12 0.01 -0.08 -0.04 7.28 7.05 2dkaA1 PHE 187 HE2 0.09 -0.04 -0.00 -0.04 7.38 7.38 2dkaA1 PHE 187 HZ 0.06 -0.20 0.03 -0.04 7.32 7.17 2dkaA1 GLY 188 H 0.02 0.38 -0.27 -0.55 8.43 8.01 2dkaA1 GLY 188 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 2dkaA1 GLY 188 HA3 0.04 0.10 0.54 -0.51 4.01 4.18 2dkaA1 LYS 189 H 0.11 0.10 0.10 -0.55 8.42 8.17 2dkaA1 LYS 189 HA 0.05 0.22 0.57 -0.75 4.32 4.40 2dkaA1 LYS 189 HB2 0.06 0.06 0.10 -0.04 1.87 2.06 2dkaA1 LYS 189 HB3 0.11 -0.17 0.15 -0.04 1.79 1.84 2dkaA1 LYS 189 HG2 0.09 -0.06 -0.16 -0.04 1.46 1.28 2dkaA1 LYS 189 HG3 0.06 0.10 0.01 -0.04 1.46 1.58 2dkaA1 LYS 189 HD2 0.06 0.06 -0.03 -0.04 1.69 1.74 2dkaA1 LYS 189 HD3 0.09 -0.13 -0.07 -0.04 1.68 1.53 2dkaA1 LYS 189 HE2 0.07 -0.03 -0.08 -0.04 2.99 2.91 2dkaA1 LYS 189 HE3 0.05 0.07 -0.04 -0.04 2.99 3.02 2dkaA1 PRO 190 HA 0.02 0.11 0.30 -0.51 4.44 4.35 2dkaA1 PRO 190 HB2 0.06 -0.02 0.13 -0.04 2.28 2.41 2dkaA1 PRO 190 HB3 -0.03 0.10 -0.24 -0.04 2.02 1.81 2dkaA1 PRO 190 HG2 0.07 -0.06 -0.03 -0.04 2.03 1.96 2dkaA1 PRO 190 HG3 0.02 0.12 0.01 -0.04 2.03 2.15 2dkaA1 PRO 190 HD2 0.05 -0.01 0.15 -0.04 3.68 3.83 2dkaA1 PRO 190 HD3 0.01 0.37 0.22 -0.04 3.65 4.21 2dkaA1 THR 191 H 0.22 0.50 -0.20 -0.55 8.28 8.25 2dkaA1 THR 191 HA 0.29 0.29 0.87 -0.75 4.39 5.08 2dkaA1 THR 191 HB 0.16 -0.10 0.13 -0.04 4.32 4.47 2dkaA1 THR 191 HG23 0.12 0.05 -0.20 -0.04 1.22 1.16 2dkaA1 GLU 192 H 0.24 0.23 0.16 -0.55 8.60 8.68 2dkaA1 GLU 192 HA -0.04 0.12 0.50 -0.75 4.29 4.12 2dkaA1 GLU 192 HB2 0.36 0.10 0.14 -0.04 2.09 2.64 2dkaA1 GLU 192 HB3 0.16 -0.00 0.14 -0.04 1.99 2.24 2dkaA1 GLU 192 HG2 -0.22 -0.00 -0.09 -0.04 2.34 1.99 2dkaA1 GLU 192 HG3 -0.42 -0.05 0.09 -0.04 2.34 1.93 2dkaA1 ASP 193 H 0.14 0.11 -0.05 -0.55 8.40 8.05 2dkaA1 ASP 193 HA 0.30 0.08 0.40 -0.75 4.63 4.66 2dkaA1 ASP 193 HB2 0.23 0.04 0.07 -0.04 2.71 3.01 2dkaA1 ASP 193 HB3 0.15 -0.02 0.04 -0.04 2.70 2.83 2dkaA1 GLY 194 H 0.11 0.01 -0.55 -0.55 8.43 7.45 2dkaA1 GLY 194 HA2 0.07 0.04 0.44 -0.51 4.01 4.05 2dkaA1 GLY 194 HA3 0.15 0.24 0.32 -0.51 4.01 4.20 2dkaA1 TYR 195 H -0.08 0.34 -0.14 -0.55 8.29 7.86 2dkaA1 TYR 195 HA -1.08 0.11 0.40 -0.75 4.56 3.24 2dkaA1 TYR 195 HB2 -0.97 0.04 0.11 -0.04 3.06 2.20 2dkaA1 TYR 195 HB3 -0.67 0.14 0.24 -0.04 2.98 2.65 2dkaA1 TYR 195 HD2 -0.95 0.06 -0.04 -0.04 7.15 6.18 2dkaA1 TYR 195 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.51 2dkaA1 TYR 196 H -0.29 0.47 -0.07 -0.55 8.29 7.84 2dkaA1 TYR 196 HA -0.59 -0.01 0.41 -0.75 4.56 3.62 2dkaA1 TYR 196 HB2 -0.61 0.07 0.14 -0.04 3.06 2.62 2dkaA1 TYR 196 HB3 -1.53 -0.00 -0.02 -0.04 2.98 1.39 2dkaA1 TYR 196 HD2 -0.10 -0.02 -0.05 -0.04 7.15 6.94 2dkaA1 TYR 196 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.80 2dkaA1 SER 197 H -0.11 0.66 -0.12 -0.55 8.46 8.35 2dkaA1 SER 197 HA 0.00 -0.02 0.41 -0.75 4.49 4.13 2dkaA1 SER 197 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 2dkaA1 SER 197 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 2dkaA1 LYS 198 H -0.18 0.54 -0.20 -0.55 8.42 8.02 2dkaA1 LYS 198 HA -0.09 0.02 0.48 -0.75 4.32 3.97 2dkaA1 LYS 198 HB2 -0.12 0.00 0.17 -0.04 1.87 1.89 2dkaA1 LYS 198 HB3 -0.28 0.05 0.14 -0.04 1.79 1.66 2dkaA1 LYS 198 HG2 -0.19 0.12 -0.06 -0.04 1.46 1.30 2dkaA1 LYS 198 HG3 -0.14 -0.07 0.09 -0.04 1.46 1.29 2dkaA1 LYS 198 HD2 -0.17 -0.01 0.13 -0.04 1.69 1.59 2dkaA1 LYS 198 HD3 -0.24 -0.08 0.05 -0.04 1.68 1.37 2dkaA1 LYS 198 HE2 -0.30 0.13 0.14 -0.04 2.99 2.92 2dkaA1 LYS 198 HE3 -0.33 -0.06 0.07 -0.04 2.99 2.64 2dkaA1 LEU 199 H -0.34 0.34 -0.16 -0.55 8.37 7.66 2dkaA1 LEU 199 HA -0.19 0.15 0.50 -0.75 4.35 4.06 2dkaA1 LEU 199 HB2 -0.36 0.08 0.19 -0.04 1.64 1.51 2dkaA1 LEU 199 HB3 -0.25 -0.09 -0.00 -0.04 1.64 1.26 2dkaA1 LEU 199 HG -0.69 0.18 0.09 -0.04 1.64 1.18 2dkaA1 LEU 199 HD13 -0.67 -0.07 -0.08 -0.04 0.93 0.07 2dkaA1 LEU 199 HD23 -0.27 -0.01 0.05 -0.04 0.89 0.63 2dkaA1 ALA 200 H -0.19 0.66 0.01 -0.55 8.40 8.34 2dkaA1 ALA 200 HA -0.06 -0.01 0.34 -0.75 4.34 3.85 2dkaA1 ALA 200 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2dkaA1 LYS 201 H -0.01 0.67 -0.10 -0.55 8.42 8.43 2dkaA1 LYS 201 HA 0.05 0.00 0.43 -0.75 4.32 4.05 2dkaA1 LYS 201 HB2 0.03 -0.02 0.13 -0.04 1.87 1.96 2dkaA1 LYS 201 HB3 -0.01 0.12 0.15 -0.04 1.79 2.01 2dkaA1 LYS 201 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 2dkaA1 LYS 201 HG3 0.02 0.02 -0.25 -0.04 1.46 1.21 2dkaA1 LYS 201 HD2 0.04 -0.05 0.09 -0.04 1.69 1.73 2dkaA1 LYS 201 HD3 0.04 -0.02 0.02 -0.04 1.68 1.67 2dkaA1 LYS 201 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2dkaA1 LYS 201 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2dkaA1 SER 202 H -0.01 0.48 -0.22 -0.55 8.46 8.16 2dkaA1 SER 202 HA 0.02 0.02 0.45 -0.75 4.49 4.22 2dkaA1 SER 202 HB2 -0.02 0.11 0.06 -0.04 3.95 4.06 2dkaA1 SER 202 HB3 -0.04 0.01 0.06 -0.04 3.93 3.92 2dkaA1 PHE 203 H 0.14 0.51 -0.21 -0.55 8.34 8.23 2dkaA1 PHE 203 HA -0.00 0.02 0.39 -0.75 4.62 4.27 2dkaA1 PHE 203 HB2 -0.07 0.03 0.07 -0.04 3.15 3.14 2dkaA1 PHE 203 HB3 -0.06 0.09 0.12 -0.04 3.06 3.17 2dkaA1 PHE 203 HD2 -0.08 0.02 -0.19 -0.04 7.28 6.99 2dkaA1 PHE 203 HE2 -0.22 0.01 -0.04 -0.04 7.38 7.09 2dkaA1 PHE 203 HZ -0.09 0.03 -0.10 -0.04 7.32 7.11 2dkaA1 GLN 204 H 0.18 0.60 -0.13 -0.55 8.47 8.57 2dkaA1 GLN 204 HA 0.16 -0.00 0.44 -0.75 4.36 4.21 2dkaA1 GLN 204 HB2 0.09 0.10 0.14 -0.04 2.15 2.45 2dkaA1 GLN 204 HB3 0.10 -0.06 0.01 -0.04 2.02 2.03 2dkaA1 GLN 204 HG2 0.10 -0.09 0.03 -0.04 2.40 2.40 2dkaA1 GLN 204 HG3 0.16 0.15 0.10 -0.04 2.39 2.76 2dkaA1 GLN 204 HE21 0.04 -0.01 0.04 -0.04 6.97 7.00 2dkaA1 GLN 204 HE22 0.04 -0.10 0.03 -0.04 7.69 7.62 2dkaA1 GLU 205 H 0.05 0.52 -0.21 -0.55 8.60 8.41 2dkaA1 GLU 205 HA 0.05 -0.01 0.32 -0.75 4.29 3.90 2dkaA1 GLU 205 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 2dkaA1 GLU 205 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.91 2dkaA1 GLU 205 HG2 0.04 0.24 0.08 -0.04 2.34 2.65 2dkaA1 GLU 205 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 2dkaA1 ILE 206 H -0.02 0.37 -0.31 -0.55 8.25 7.75 2dkaA1 ILE 206 HA 0.02 0.06 0.49 -0.75 4.18 4.01 2dkaA1 ILE 206 HB -0.13 0.07 0.12 -0.04 1.89 1.90 2dkaA1 ILE 206 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 2dkaA1 ILE 206 HG13 0.01 0.14 0.04 -0.04 1.21 1.35 2dkaA1 ILE 206 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.79 2dkaA1 ILE 206 HD13 0.08 -0.04 -0.12 -0.04 0.88 0.75 2dkaA1 TYR 207 H -0.08 0.64 0.02 -0.55 8.29 8.32 2dkaA1 TYR 207 HA -0.17 0.01 0.38 -0.75 4.56 4.03 2dkaA1 TYR 207 HB2 -0.55 0.02 0.11 -0.04 3.06 2.61 2dkaA1 TYR 207 HB3 -0.09 0.01 0.16 -0.04 2.98 3.02 2dkaA1 TYR 207 HD2 -0.24 -0.02 -0.08 -0.04 7.15 6.76 2dkaA1 TYR 207 HE2 -0.17 -0.00 -0.02 -0.04 6.85 6.62 2dkaA1 THR 208 H 0.10 0.57 -0.29 -0.55 8.28 8.11 2dkaA1 THR 208 HA -0.06 0.10 0.62 -0.75 4.39 4.30 2dkaA1 THR 208 HB 0.05 -0.09 0.13 -0.04 4.32 4.37 2dkaA1 THR 208 HG23 0.20 -0.01 -0.04 -0.04 1.22 1.32 2dkaA1 ILE 209 H 0.01 0.52 -0.65 -0.55 8.25 7.59 2dkaA1 ILE 209 HA 0.02 0.02 0.16 -0.75 4.18 3.63 2dkaA1 ILE 209 HB 0.06 0.11 0.20 -0.04 1.89 2.21 2dkaA1 ILE 209 HG12 0.10 -0.01 0.04 -0.04 1.49 1.57 2dkaA1 ILE 209 HG13 0.05 -0.09 0.06 -0.04 1.21 1.19 2dkaA1 ILE 209 HG23 0.14 0.01 0.04 -0.04 0.93 1.07 2dkaA1 ILE 209 HD13 0.02 -0.02 0.03 -0.04 0.88 0.88 2dkaA1 GLU 215 HA 0.09 -0.04 0.16 -0.75 4.29 3.74 2dkaA1 GLU 215 HB2 0.13 -0.00 -0.00 -0.04 2.09 2.17 2dkaA1 GLU 215 HB3 0.12 0.03 0.17 -0.04 1.99 2.26 2dkaA1 GLU 215 HG2 0.04 -0.01 0.07 -0.04 2.34 2.40 2dkaA1 GLU 215 HG3 0.05 -0.05 0.05 -0.04 2.34 2.35 2dkaA1 LYS 216 H 0.08 0.10 0.07 -0.55 8.42 8.11 2dkaA1 LYS 216 HA 0.11 0.19 0.51 -0.75 4.32 4.38 2dkaA1 LYS 216 HB2 0.03 -0.11 -0.01 -0.04 1.87 1.74 2dkaA1 LYS 216 HB3 0.01 -0.04 -0.24 -0.04 1.79 1.47 2dkaA1 LYS 216 HG2 0.01 0.17 -0.25 -0.04 1.46 1.34 2dkaA1 LYS 216 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 2dkaA1 LYS 216 HD2 -0.02 -0.12 -0.11 -0.04 1.69 1.40 2dkaA1 LYS 216 HD3 -0.06 -0.00 -0.42 -0.04 1.68 1.15 2dkaA1 LYS 216 HE2 -0.01 0.13 -0.07 -0.04 2.99 3.00 2dkaA1 LYS 216 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.85 2dkaA1 ILE 217 H 0.04 0.74 0.44 -0.55 8.25 8.93 2dkaA1 ILE 217 HA 0.10 0.08 0.70 -0.75 4.18 4.30 2dkaA1 ILE 217 HB 0.07 -0.03 0.16 -0.04 1.89 2.06 2dkaA1 ILE 217 HG12 0.13 0.01 0.03 -0.04 1.49 1.62 2dkaA1 ILE 217 HG13 0.15 0.12 0.09 -0.04 1.21 1.53 2dkaA1 ILE 217 HG23 0.10 -0.03 -0.12 -0.04 0.93 0.84 2dkaA1 ILE 217 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.86 2dkaA1 ASP 218 H 0.03 0.15 0.22 -0.55 8.40 8.26 2dkaA1 ASP 218 HA 0.02 0.42 1.06 -0.75 4.63 5.37 2dkaA1 ASP 218 HB2 0.00 0.04 -0.00 -0.04 2.71 2.71 2dkaA1 ASP 218 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 2dkaA1 ILE 219 H 0.03 0.48 0.35 -0.55 8.25 8.57 2dkaA1 ILE 219 HA -0.04 0.17 0.62 -0.75 4.18 4.18 2dkaA1 ILE 219 HB 0.01 0.14 -0.23 -0.04 1.89 1.77 2dkaA1 ILE 219 HG12 0.01 -0.07 -0.17 -0.04 1.49 1.22 2dkaA1 ILE 219 HG13 0.00 -0.07 -0.37 -0.04 1.21 0.74 2dkaA1 ILE 219 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.76 2dkaA1 ILE 219 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 2dkaA1 THR 220 H -0.03 0.39 0.26 -0.55 8.28 8.35 2dkaA1 THR 220 HA 0.09 0.21 1.05 -0.75 4.39 4.99 2dkaA1 THR 220 HB 0.23 0.03 0.15 -0.04 4.32 4.69 2dkaA1 THR 220 HG23 0.21 -0.03 -0.17 -0.04 1.22 1.19 2dkaA1 ILE 221 H 0.06 0.63 0.37 -0.55 8.25 8.75 2dkaA1 ILE 221 HA -0.08 0.31 1.21 -0.75 4.18 4.87 2dkaA1 ILE 221 HB -0.11 -0.04 0.11 -0.04 1.89 1.80 2dkaA1 ILE 221 HG12 -0.21 -0.03 -0.14 -0.04 1.49 1.07 2dkaA1 ILE 221 HG13 -0.08 0.05 -0.40 -0.04 1.21 0.74 2dkaA1 ILE 221 HG23 -0.80 -0.04 -0.34 -0.04 0.93 -0.28 2dkaA1 ILE 221 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.71 2dkaA1 ASP 222 H -0.04 0.84 0.43 -0.55 8.40 9.08 2dkaA1 ASP 222 HA 0.01 0.20 0.77 -0.75 4.63 4.86 2dkaA1 ASP 222 HB2 0.08 0.11 0.08 -0.04 2.71 2.94 2dkaA1 ASP 222 HB3 0.13 0.11 0.30 -0.04 2.70 3.20 2dkaA1 ALA 223 H -0.01 0.71 0.23 -0.55 8.40 8.78 2dkaA1 ALA 223 HA -0.05 0.06 0.64 -0.75 4.34 4.24 2dkaA1 ALA 223 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 2dkaA1 ALA 224 H 0.06 0.11 -0.33 -0.55 8.40 7.69 2dkaA1 ALA 224 HA 0.06 0.04 0.18 -0.75 4.34 3.87 2dkaA1 ALA 224 HB3 0.11 0.03 -0.10 -0.04 1.41 1.41 2dkaA1 ASN 225 H 0.09 0.64 -0.40 -0.55 8.53 8.31 2dkaA1 ASN 225 HA 0.12 -0.15 -0.21 -0.75 4.76 3.76 2dkaA1 ASN 225 HB2 0.08 0.23 -0.31 -0.04 2.88 2.84 2dkaA1 ASN 225 HB3 0.08 0.13 -0.18 -0.04 2.79 2.79 2dkaA1 ASN 225 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.95 2dkaA1 ASN 225 HD22 0.08 0.39 -0.16 -0.04 7.74 8.01 2dkaA1 GLY 226 H 0.13 0.51 -0.18 -0.55 8.43 8.34 2dkaA1 GLY 226 HA2 0.13 0.21 0.88 -0.51 4.01 4.72 2dkaA1 GLY 226 HA3 0.11 0.08 0.43 -0.51 4.01 4.12 2dkaA1 VAL 227 H 0.06 0.24 0.32 -0.55 8.24 8.31 2dkaA1 VAL 227 HA -0.16 0.12 0.36 -0.75 4.13 3.70 2dkaA1 VAL 227 HB 0.03 -0.09 0.21 -0.04 2.12 2.22 2dkaA1 VAL 227 HG13 0.02 0.09 0.07 -0.04 0.97 1.12 2dkaA1 VAL 227 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 2dkaA1 GLY 228 H 0.09 0.18 -0.35 -0.55 8.43 7.80 2dkaA1 GLY 228 HA2 0.06 0.02 0.36 -0.51 4.01 3.94 2dkaA1 GLY 228 HA3 0.24 0.02 0.25 -0.51 4.01 4.01 2dkaA1 ALA 229 H 0.09 0.50 -0.27 -0.55 8.40 8.17 2dkaA1 ALA 229 HA 0.11 -0.00 0.37 -0.75 4.34 4.06 2dkaA1 ALA 229 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 2dkaA1 PRO 230 HA 0.06 0.08 0.52 -0.51 4.44 4.59 2dkaA1 PRO 230 HB2 -0.05 0.06 0.01 -0.04 2.28 2.25 2dkaA1 PRO 230 HB3 -0.11 0.03 0.10 -0.04 2.02 1.99 2dkaA1 PRO 230 HG2 -0.22 0.14 0.08 -0.04 2.03 1.99 2dkaA1 PRO 230 HG3 -0.96 0.01 0.05 -0.04 2.03 1.09 2dkaA1 PRO 230 HD2 -0.21 0.08 -0.05 -0.04 3.68 3.46 2dkaA1 PRO 230 HD3 -0.45 0.09 0.09 -0.04 3.65 3.34 2dkaA1 LYS 231 H 0.03 0.30 -0.37 -0.55 8.42 7.83 2dkaA1 LYS 231 HA 0.17 0.09 0.48 -0.75 4.32 4.31 2dkaA1 LYS 231 HB2 0.08 0.03 0.10 -0.04 1.87 2.05 2dkaA1 LYS 231 HB3 0.20 -0.02 0.03 -0.04 1.79 1.96 2dkaA1 LYS 231 HG2 0.01 0.32 0.05 -0.04 1.46 1.79 2dkaA1 LYS 231 HG3 -0.02 -0.15 -0.02 -0.04 1.46 1.24 2dkaA1 LYS 231 HD2 0.17 -0.01 0.00 -0.04 1.69 1.81 2dkaA1 LYS 231 HD3 0.13 -0.04 -0.18 -0.04 1.68 1.55 2dkaA1 LYS 231 HE2 0.05 -0.02 -0.12 -0.04 2.99 2.86 2dkaA1 LYS 231 HE3 0.12 -0.15 -0.01 -0.04 2.99 2.92 2dkaA1 ILE 232 H 0.11 0.61 0.04 -0.55 8.25 8.46 2dkaA1 ILE 232 HA -0.03 0.04 0.46 -0.75 4.18 3.91 2dkaA1 ILE 232 HB 0.34 -0.04 0.08 -0.04 1.89 2.23 2dkaA1 ILE 232 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 2dkaA1 ILE 232 HG13 -0.22 0.02 -0.13 -0.04 1.21 0.83 2dkaA1 ILE 232 HG23 0.05 0.04 -0.01 -0.04 0.93 0.97 2dkaA1 ILE 232 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 2dkaA1 GLN 233 H 0.03 0.44 -0.24 -0.55 8.47 8.15 2dkaA1 GLN 233 HA 0.04 0.03 0.33 -0.75 4.36 4.00 2dkaA1 GLN 233 HB2 0.15 0.00 0.09 -0.04 2.15 2.35 2dkaA1 GLN 233 HB3 0.09 0.08 0.16 -0.04 2.02 2.30 2dkaA1 GLN 233 HG2 0.13 -0.02 -0.03 -0.04 2.40 2.44 2dkaA1 GLN 233 HG3 0.13 0.02 -0.27 -0.04 2.39 2.23 2dkaA1 GLN 233 HE21 0.23 0.04 -0.00 -0.04 6.97 7.19 2dkaA1 GLN 233 HE22 0.21 0.00 -0.04 -0.04 7.69 7.82 2dkaA1 GLU 234 H -0.01 0.50 -0.16 -0.55 8.60 8.39 2dkaA1 GLU 234 HA -0.01 0.02 0.41 -0.75 4.29 3.96 2dkaA1 GLU 234 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 2dkaA1 GLU 234 HB3 -0.10 0.06 0.20 -0.04 1.99 2.12 2dkaA1 GLU 234 HG2 0.14 -0.03 -0.03 -0.04 2.34 2.38 2dkaA1 GLU 234 HG3 -0.35 0.00 -0.29 -0.04 2.34 1.67 2dkaA1 LEU 235 H -0.32 0.58 -0.12 -0.55 8.37 7.96 2dkaA1 LEU 235 HA -0.49 0.00 0.39 -0.75 4.35 3.50 2dkaA1 LEU 235 HB2 -0.47 -0.03 0.11 -0.04 1.64 1.21 2dkaA1 LEU 235 HB3 -0.25 0.03 0.18 -0.04 1.64 1.56 2dkaA1 LEU 235 HG -0.28 0.04 -0.34 -0.04 1.64 1.02 2dkaA1 LEU 235 HD13 -0.38 -0.02 0.02 -0.04 0.93 0.51 2dkaA1 LEU 235 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.59 2dkaA1 LEU 236 H -0.35 0.66 -0.08 -0.55 8.37 8.06 2dkaA1 LEU 236 HA -0.28 0.02 0.36 -0.75 4.35 3.69 2dkaA1 LEU 236 HB2 -1.44 0.04 0.04 -0.04 1.64 0.24 2dkaA1 LEU 236 HB3 -0.87 0.05 -0.12 -0.04 1.64 0.66 2dkaA1 LEU 236 HG -0.46 0.06 0.04 -0.04 1.64 1.23 2dkaA1 LEU 236 HD13 -0.66 -0.02 -0.16 -0.04 0.93 0.05 2dkaA1 LEU 236 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.37 2dkaA1 GLU 237 H -0.08 0.55 -0.11 -0.55 8.60 8.42 2dkaA1 GLU 237 HA 0.27 0.09 0.44 -0.75 4.29 4.33 2dkaA1 GLU 237 HB2 0.37 -0.05 0.11 -0.04 2.09 2.48 2dkaA1 GLU 237 HB3 0.12 0.05 0.14 -0.04 1.99 2.26 2dkaA1 GLU 237 HG2 0.13 -0.07 -0.02 -0.04 2.34 2.34 2dkaA1 GLU 237 HG3 0.11 0.01 -0.22 -0.04 2.34 2.20 2dkaA1 LYS 238 H 0.02 0.54 -0.03 -0.55 8.42 8.39 2dkaA1 LYS 238 HA -0.05 0.11 0.66 -0.75 4.32 4.28 2dkaA1 LYS 238 HB2 0.00 0.30 0.18 -0.04 1.87 2.32 2dkaA1 LYS 238 HB3 -0.36 -0.05 -0.01 -0.04 1.79 1.33 2dkaA1 LYS 238 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 2dkaA1 LYS 238 HG3 -0.07 -0.01 0.03 -0.04 1.46 1.38 2dkaA1 LYS 238 HD2 0.03 -0.10 -0.18 -0.04 1.69 1.39 2dkaA1 LYS 238 HD3 0.02 0.01 0.10 -0.04 1.68 1.77 2dkaA1 LYS 238 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.93 2dkaA1 LYS 238 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2dkaA1 TYR 239 H 0.14 0.46 -0.02 -0.55 8.29 8.32 2dkaA1 TYR 239 HA -0.05 0.23 1.07 -0.75 4.56 5.06 2dkaA1 TYR 239 HB2 -0.16 0.16 0.12 -0.04 3.06 3.13 2dkaA1 TYR 239 HB3 -0.08 -0.04 0.03 -0.04 2.98 2.84 2dkaA1 TYR 239 HD2 -0.13 0.09 -0.00 -0.04 7.15 7.06 2dkaA1 TYR 239 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 2dkaA1 LEU 240 H -0.01 0.35 0.02 -0.55 8.37 8.19 2dkaA1 LEU 240 HA -0.04 0.19 0.97 -0.75 4.35 4.72 2dkaA1 LEU 240 HB2 -0.23 0.03 0.11 -0.04 1.64 1.50 2dkaA1 LEU 240 HB3 -0.27 -0.07 0.18 -0.04 1.64 1.44 2dkaA1 LEU 240 HG -0.13 -0.06 -0.31 -0.04 1.64 1.09 2dkaA1 LEU 240 HD13 -0.60 -0.01 -0.12 -0.04 0.93 0.16 2dkaA1 LEU 240 HD23 -0.07 0.06 -0.02 -0.04 0.89 0.82 2dkaA1 HIS 241 H 0.10 0.16 -0.24 -0.55 8.41 7.88 2dkaA1 HIS 241 HA 0.04 0.17 0.45 -0.75 4.63 4.53 2dkaA1 HIS 241 HB2 0.01 0.37 0.18 -0.04 3.26 3.78 2dkaA1 HIS 241 HB3 -0.01 -0.08 0.04 -0.04 3.20 3.11 2dkaA1 HIS 241 HD2 0.04 -0.00 0.09 -0.04 6.97 7.05 2dkaA1 HIS 241 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 2dkaA1 LYS 242 H 0.08 0.06 -0.26 -0.55 8.42 7.74 2dkaA1 LYS 242 HA 0.12 0.12 0.49 -0.75 4.32 4.30 2dkaA1 LYS 242 HB2 0.03 0.00 -0.00 -0.04 1.87 1.86 2dkaA1 LYS 242 HB3 0.05 0.03 -0.00 -0.04 1.79 1.83 2dkaA1 LYS 242 HG2 0.09 0.01 -0.04 -0.04 1.46 1.49 2dkaA1 LYS 242 HG3 0.07 -0.04 -0.03 -0.04 1.46 1.41 2dkaA1 LYS 242 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 2dkaA1 LYS 242 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2dkaA1 LYS 242 HE2 0.04 0.03 -0.03 -0.04 2.99 2.99 2dkaA1 LYS 242 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2dkaA1 GLU 243 H -0.10 0.12 -0.26 -0.55 8.60 7.81 2dkaA1 GLU 243 HA -0.26 0.23 0.85 -0.75 4.29 4.35 2dkaA1 GLU 243 HB2 -0.24 0.01 0.03 -0.04 2.09 1.84 2dkaA1 GLU 243 HB3 -0.96 0.01 0.04 -0.04 1.99 1.05 2dkaA1 GLU 243 HG2 -0.40 0.01 -0.05 -0.04 2.34 1.86 2dkaA1 GLU 243 HG3 -0.51 0.06 -0.14 -0.04 2.34 1.70 2dkaA1 ILE 244 H -0.12 0.52 0.06 -0.55 8.25 8.17 2dkaA1 ILE 244 HA -0.04 0.27 1.20 -0.75 4.18 4.85 2dkaA1 ILE 244 HB -0.16 0.01 0.03 -0.04 1.89 1.73 2dkaA1 ILE 244 HG12 -0.09 0.08 -0.13 -0.04 1.49 1.31 2dkaA1 ILE 244 HG13 -0.25 -0.11 -0.37 -0.04 1.21 0.44 2dkaA1 ILE 244 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 2dkaA1 ILE 244 HD13 -0.61 -0.03 -0.10 -0.04 0.88 0.10 2dkaA1 SER 245 H 0.01 0.74 0.26 -0.55 8.46 8.93 2dkaA1 SER 245 HA -0.04 0.13 0.81 -0.75 4.49 4.63 2dkaA1 SER 245 HB2 -0.05 -0.05 0.01 -0.04 3.95 3.83 2dkaA1 SER 245 HB3 -0.04 0.05 -0.06 -0.04 3.93 3.84 2dkaA1 PHE 246 H -0.16 0.23 0.17 -0.55 8.34 8.02 2dkaA1 PHE 246 HA -0.04 0.27 0.95 -0.75 4.62 5.04 2dkaA1 PHE 246 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.11 2dkaA1 PHE 246 HB3 -0.07 0.04 -0.37 -0.04 3.06 2.62 2dkaA1 PHE 246 HD2 -0.06 0.04 -0.31 -0.04 7.28 6.91 2dkaA1 PHE 246 HE2 -0.03 -0.00 -0.19 -0.04 7.38 7.12 2dkaA1 PHE 246 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 2dkaA1 THR 247 H 0.14 0.48 0.40 -0.55 8.28 8.76 2dkaA1 THR 247 HA -0.21 0.13 0.74 -0.75 4.39 4.30 2dkaA1 THR 247 HB -0.03 0.00 0.05 -0.04 4.32 4.31 2dkaA1 THR 247 HG23 -0.08 0.02 -0.21 -0.04 1.22 0.91 2dkaA1 VAL 248 H 0.04 0.24 0.16 -0.55 8.24 8.13 2dkaA1 VAL 248 HA 0.08 0.24 1.13 -0.75 4.13 4.82 2dkaA1 VAL 248 HB 0.12 -0.01 0.11 -0.04 2.12 2.30 2dkaA1 VAL 248 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.79 2dkaA1 VAL 248 HG23 0.25 0.01 -0.14 -0.04 0.95 1.03 2dkaA1 VAL 249 H 0.03 0.75 0.35 -0.55 8.24 8.82 2dkaA1 VAL 249 HA 0.04 0.18 0.92 -0.75 4.13 4.51 2dkaA1 VAL 249 HB 0.03 0.01 0.02 -0.04 2.12 2.13 2dkaA1 VAL 249 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 2dkaA1 VAL 249 HG23 0.03 0.00 -0.20 -0.04 0.95 0.75 2dkaA1 ASN 250 H 0.03 0.22 0.12 -0.55 8.53 8.36 2dkaA1 ASN 250 HA 0.04 0.09 0.33 -0.75 4.76 4.47 2dkaA1 ASN 250 HB2 0.04 -0.05 0.15 -0.04 2.88 2.98 2dkaA1 ASN 250 HB3 0.05 -0.03 0.09 -0.04 2.79 2.86 2dkaA1 ASN 250 HD21 -0.00 0.55 -0.04 -0.04 7.03 7.50 2dkaA1 ASN 250 HD22 0.02 -0.22 -0.08 -0.04 7.74 7.43 2dkaA1 GLY 251 H 0.06 0.19 -0.09 -0.55 8.43 8.05 2dkaA1 GLY 251 HA2 0.13 0.15 0.78 -0.51 4.01 4.56 2dkaA1 GLY 251 HA3 0.12 0.12 0.19 -0.51 4.01 3.92 2dkaA1 ASP 252 H 0.07 0.08 -0.21 -0.55 8.40 7.80 2dkaA1 ASP 252 HA -0.00 0.15 0.54 -0.75 4.63 4.56 2dkaA1 ASP 252 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 2dkaA1 ASP 252 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 2dkaA1 TYR 253 H 0.27 0.47 -0.18 -0.55 8.29 8.31 2dkaA1 TYR 253 HA 0.04 0.42 0.25 -0.75 4.56 4.52 2dkaA1 TYR 253 HB2 0.06 -0.08 -0.14 -0.04 3.06 2.86 2dkaA1 TYR 253 HB3 0.07 0.07 -0.31 -0.04 2.98 2.77 2dkaA1 TYR 253 HD2 0.06 0.09 -0.07 -0.04 7.15 7.19 2dkaA1 TYR 253 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 2dkaA1 LYS 254 H -0.43 0.04 -0.34 -0.55 8.42 7.14 2dkaA1 LYS 254 HA -0.16 0.17 0.53 -0.75 4.32 4.11 2dkaA1 LYS 254 HB2 -0.24 -0.03 0.00 -0.04 1.87 1.56 2dkaA1 LYS 254 HB3 -0.15 0.04 0.12 -0.04 1.79 1.75 2dkaA1 LYS 254 HG2 -0.34 0.05 0.01 -0.04 1.46 1.14 2dkaA1 LYS 254 HG3 -1.08 -0.08 -0.01 -0.04 1.46 0.24 2dkaA1 LYS 254 HD2 -0.22 -0.01 0.01 -0.04 1.69 1.42 2dkaA1 LYS 254 HD3 -0.13 0.03 0.02 -0.04 1.68 1.55 2dkaA1 LYS 254 HE2 -0.18 -0.02 -0.00 -0.04 2.99 2.74 2dkaA1 LYS 254 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 2dkaA1 GLN 255 H -0.05 0.36 -0.59 -0.55 8.47 7.64 2dkaA1 GLN 255 HA -0.03 0.20 0.88 -0.75 4.36 4.65 2dkaA1 GLN 255 HB2 -0.05 -0.03 -0.03 -0.04 2.15 2.01 2dkaA1 GLN 255 HB3 -0.03 0.03 0.22 -0.04 2.02 2.20 2dkaA1 GLN 255 HG2 -0.05 -0.14 0.01 -0.04 2.40 2.18 2dkaA1 GLN 255 HG3 -0.04 0.07 0.06 -0.04 2.39 2.44 2dkaA1 GLN 255 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.87 2dkaA1 GLN 255 HE22 -0.09 -0.04 -0.03 -0.04 7.69 7.49 2dkaA1 PRO 256 HA 0.05 0.10 0.42 -0.51 4.44 4.50 2dkaA1 PRO 256 HB2 0.03 -0.09 0.09 -0.04 2.28 2.28 2dkaA1 PRO 256 HB3 0.04 0.22 0.16 -0.04 2.02 2.41 2dkaA1 PRO 256 HG2 0.00 -0.04 0.08 -0.04 2.03 2.03 2dkaA1 PRO 256 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 2dkaA1 PRO 256 HD2 -0.01 0.17 0.16 -0.04 3.68 3.96 2dkaA1 PRO 256 HD3 0.01 0.28 -0.18 -0.04 3.65 3.71 2dkaA1 ASN 257 H -0.02 0.13 -0.30 -0.55 8.53 7.79 2dkaA1 ASN 257 HA -0.00 0.07 0.52 -0.75 4.76 4.59 2dkaA1 ASN 257 HB2 -0.08 0.03 0.09 -0.04 2.88 2.89 2dkaA1 ASN 257 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 2dkaA1 ASN 257 HD21 -0.04 0.03 0.01 -0.04 7.03 6.98 2dkaA1 ASN 257 HD22 -0.03 -0.00 0.02 -0.04 7.74 7.69 2dkaA1 LEU 258 H -0.02 0.54 -0.22 -0.55 8.37 8.12 2dkaA1 LEU 258 HA -0.08 0.13 0.67 -0.75 4.35 4.31 2dkaA1 LEU 258 HB2 0.00 0.25 0.11 -0.04 1.64 1.96 2dkaA1 LEU 258 HB3 0.02 -0.11 0.10 -0.04 1.64 1.61 2dkaA1 LEU 258 HG -0.09 -0.05 -0.01 -0.04 1.64 1.46 2dkaA1 LEU 258 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2dkaA1 LEU 258 HD23 -0.23 0.01 -0.03 -0.04 0.89 0.61 2dkaA1 LEU 259 H 0.05 0.35 -0.30 -0.55 8.37 7.93 2dkaA1 LEU 259 HA 0.08 0.13 0.42 -0.75 4.35 4.23 2dkaA1 LEU 259 HB2 0.07 0.05 0.21 -0.04 1.64 1.92 2dkaA1 LEU 259 HB3 0.07 0.02 0.15 -0.04 1.64 1.83 2dkaA1 LEU 259 HG 0.07 -0.11 0.02 -0.04 1.64 1.58 2dkaA1 LEU 259 HD13 0.06 0.03 -0.17 -0.04 0.93 0.81 2dkaA1 LEU 259 HD23 0.09 0.02 0.02 -0.04 0.89 0.98 2dkaA1 ASN 260 H 0.08 0.51 0.28 -0.55 8.53 8.85 2dkaA1 ASN 260 HA 0.05 -0.08 0.32 -0.75 4.76 4.29 2dkaA1 ASN 260 HB2 0.06 0.23 -0.13 -0.04 2.88 3.00 2dkaA1 ASN 260 HB3 0.05 -0.07 0.30 -0.04 2.79 3.03 2dkaA1 ASN 260 HD21 0.06 -0.10 0.33 -0.04 7.03 7.27 2dkaA1 ASN 260 HD22 0.05 0.36 0.10 -0.04 7.74 8.21 2dkaA1 PHE 261 H 0.15 0.47 -0.51 -0.55 8.34 7.90 2dkaA1 PHE 261 HA -0.07 0.10 0.80 -0.75 4.62 4.69 2dkaA1 PHE 261 HB2 -0.03 0.15 -0.06 -0.04 3.15 3.17 2dkaA1 PHE 261 HB3 -0.05 0.04 0.12 -0.04 3.06 3.13 2dkaA1 PHE 261 HD2 -0.05 -0.00 -0.06 -0.04 7.28 7.13 2dkaA1 PHE 261 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2dkaA1 PHE 261 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 2dkaA1 ASP 262 H -0.67 0.24 0.20 -0.55 8.40 7.62 2dkaA1 ASP 262 HA -1.50 0.05 0.33 -0.75 4.63 2.75 2dkaA1 ASP 262 HB2 -0.50 0.13 -0.27 -0.04 2.71 2.02 2dkaA1 ASP 262 HB3 -0.45 -0.08 0.27 -0.04 2.70 2.40 2dkaA1 CYS 263 H -0.39 0.32 -0.54 -0.55 8.50 7.34 2dkaA1 CYS 263 HA -0.15 0.09 0.42 -0.75 4.58 4.19 2dkaA1 CYS 263 HB2 -0.01 -0.16 0.13 -0.04 2.97 2.89 2dkaA1 CYS 263 HB3 -0.10 0.18 -0.08 -0.04 2.97 2.92 2dkaA1 GLY 264 H 0.07 0.12 0.11 -0.55 8.43 8.18 2dkaA1 GLY 264 HA2 0.11 0.25 0.47 -0.51 4.01 4.33 2dkaA1 GLY 264 HA3 0.09 0.14 0.84 -0.51 4.01 4.57 2dkaA1 ALA 265 H 0.15 0.44 -0.07 -0.55 8.40 8.37 2dkaA1 ALA 265 HA 0.16 0.10 0.27 -0.75 4.34 4.11 2dkaA1 ALA 265 HB3 0.15 0.05 -0.23 -0.04 1.41 1.34 2dkaA1 ASP 266 H 0.08 0.07 -0.14 -0.55 8.40 7.86 2dkaA1 ASP 266 HA 0.03 0.09 0.41 -0.75 4.63 4.41 2dkaA1 ASP 266 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 2dkaA1 ASP 266 HB3 0.02 0.08 -0.00 -0.04 2.70 2.75 2dkaA1 TYR 267 H 0.14 0.13 -0.30 -0.55 8.29 7.71 2dkaA1 TYR 267 HA -0.08 0.07 0.34 -0.75 4.56 4.14 2dkaA1 TYR 267 HB2 -0.08 0.09 0.03 -0.04 3.06 3.06 2dkaA1 TYR 267 HB3 -0.07 0.05 -0.26 -0.04 2.98 2.66 2dkaA1 TYR 267 HD2 -0.14 0.00 -0.20 -0.04 7.15 6.77 2dkaA1 TYR 267 HE2 -0.18 0.08 -0.16 -0.04 6.85 6.56 2dkaA1 VAL 268 H 0.08 0.43 -0.26 -0.55 8.24 7.94 2dkaA1 VAL 268 HA -0.38 0.13 0.31 -0.75 4.13 3.43 2dkaA1 VAL 268 HB -0.01 0.01 -0.01 -0.04 2.12 2.07 2dkaA1 VAL 268 HG13 -0.40 0.02 -0.27 -0.04 0.97 0.28 2dkaA1 VAL 268 HG23 -0.04 0.05 -0.07 -0.04 0.95 0.85 2dkaA1 LYS 269 H -0.03 0.48 -0.22 -0.55 8.42 8.10 2dkaA1 LYS 269 HA 0.00 0.00 0.41 -0.75 4.32 3.98 2dkaA1 LYS 269 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 2dkaA1 LYS 269 HB3 0.01 0.07 0.18 -0.04 1.79 2.00 2dkaA1 LYS 269 HG2 0.03 -0.11 -0.07 -0.04 1.46 1.27 2dkaA1 LYS 269 HG3 -0.00 0.08 -0.32 -0.04 1.46 1.18 2dkaA1 LYS 269 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 2dkaA1 LYS 269 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 2dkaA1 LYS 269 HE2 0.08 -0.07 -0.06 -0.04 2.99 2.90 2dkaA1 LYS 269 HE3 0.06 -0.11 -0.40 -0.04 2.99 2.50 2dkaA1 THR 270 H -0.12 0.55 -0.14 -0.55 8.28 8.02 2dkaA1 THR 270 HA -0.09 0.05 0.49 -0.75 4.39 4.08 2dkaA1 THR 270 HB -0.16 0.05 0.14 -0.04 4.32 4.31 2dkaA1 THR 270 HG23 -0.11 -0.01 -0.10 -0.04 1.22 0.97 2dkaA1 ASN 271 H -0.41 0.57 -0.05 -0.55 8.53 8.09 2dkaA1 ASN 271 HA -0.28 0.16 0.73 -0.75 4.76 4.61 2dkaA1 ASN 271 HB2 -0.85 0.06 -0.02 -0.04 2.88 2.03 2dkaA1 ASN 271 HB3 -0.44 -0.04 0.04 -0.04 2.79 2.31 2dkaA1 ASN 271 HD21 -0.37 -0.08 0.00 -0.04 7.03 6.54 2dkaA1 ASN 271 HD22 -1.52 0.13 0.03 -0.04 7.74 6.34 2dkaA1 GLN 272 H -0.38 0.26 -0.40 -0.55 8.47 7.40 2dkaA1 GLN 272 HA -0.83 0.09 0.31 -0.75 4.36 3.17 2dkaA1 GLN 272 HB2 -0.22 0.07 -0.21 -0.04 2.15 1.75 2dkaA1 GLN 272 HB3 -0.15 -0.07 0.18 -0.04 2.02 1.93 2dkaA1 GLN 272 HG2 0.00 -0.01 0.06 -0.04 2.40 2.40 2dkaA1 GLN 272 HG3 -0.10 0.13 -0.08 -0.04 2.39 2.31 2dkaA1 GLN 272 HE21 0.01 -0.06 0.05 -0.04 6.97 6.94 2dkaA1 GLN 272 HE22 -0.02 0.08 0.03 -0.04 7.69 7.74 2dkaA1 LYS 273 H -1.01 0.25 -0.10 -0.55 8.42 7.01 2dkaA1 LYS 273 HA -0.66 0.05 0.61 -0.75 4.32 3.57 2dkaA1 LYS 273 HB2 -0.21 -0.04 0.03 -0.04 1.87 1.61 2dkaA1 LYS 273 HB3 -0.34 0.18 -0.19 -0.04 1.79 1.41 2dkaA1 LYS 273 HG2 -0.54 -0.10 -0.31 -0.04 1.46 0.46 2dkaA1 LYS 273 HG3 -0.21 0.06 -0.38 -0.04 1.46 0.89 2dkaA1 LYS 273 HD2 -0.22 0.07 -0.08 -0.04 1.69 1.41 2dkaA1 LYS 273 HD3 -0.18 -0.08 -0.10 -0.04 1.68 1.27 2dkaA1 LYS 273 HE2 0.00 0.07 -0.08 -0.04 2.99 2.94 2dkaA1 LYS 273 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.82 2dkaA1 LEU 274 H -0.06 0.11 0.06 -0.55 8.37 7.93 2dkaA1 LEU 274 HA -0.04 0.03 0.34 -0.75 4.35 3.93 2dkaA1 LEU 274 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 2dkaA1 LEU 274 HB3 -0.03 0.09 -0.01 -0.04 1.64 1.64 2dkaA1 LEU 274 HG 0.17 -0.04 -0.01 -0.04 1.64 1.71 2dkaA1 LEU 274 HD13 0.03 0.01 -0.07 -0.04 0.93 0.85 2dkaA1 LEU 274 HD23 0.17 -0.01 -0.17 -0.04 0.89 0.84 2dkaA1 PRO 275 HA 0.07 0.16 0.50 -0.51 4.44 4.66 2dkaA1 PRO 275 HB2 -0.01 0.03 0.18 -0.04 2.28 2.43 2dkaA1 PRO 275 HB3 0.06 -0.07 0.11 -0.04 2.02 2.08 2dkaA1 PRO 275 HG2 0.03 0.05 -0.04 -0.04 2.03 2.04 2dkaA1 PRO 275 HG3 0.14 -0.06 0.03 -0.04 2.03 2.10 2dkaA1 PRO 275 HD2 0.03 0.05 0.13 -0.04 3.68 3.85 2dkaA1 PRO 275 HD3 -0.17 0.14 0.11 -0.04 3.65 3.70 2dkaA1 LYS 276 H -0.15 0.59 0.33 -0.55 8.42 8.64 2dkaA1 LYS 276 HA -0.03 0.06 0.42 -0.75 4.32 4.02 2dkaA1 LYS 276 HB2 -0.09 0.08 0.20 -0.04 1.87 2.02 2dkaA1 LYS 276 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 2dkaA1 LYS 276 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 2dkaA1 LYS 276 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 2dkaA1 LYS 276 HD2 0.08 0.04 0.02 -0.04 1.69 1.78 2dkaA1 LYS 276 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.69 2dkaA1 LYS 276 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 2dkaA1 LYS 276 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2dkaA1 ASN 277 H -0.01 0.16 0.13 -0.55 8.53 8.26 2dkaA1 ASN 277 HA 0.00 0.03 0.30 -0.75 4.76 4.34 2dkaA1 ASN 277 HB2 0.01 0.22 -0.08 -0.04 2.88 2.99 2dkaA1 ASN 277 HB3 0.01 -0.06 0.14 -0.04 2.79 2.84 2dkaA1 ASN 277 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 2dkaA1 ASN 277 HD22 0.02 -0.08 -0.09 -0.04 7.74 7.54 2dkaA1 VAL 278 H -0.02 0.43 -0.56 -0.55 8.24 7.53 2dkaA1 VAL 278 HA -0.03 0.04 0.60 -0.75 4.13 3.99 2dkaA1 VAL 278 HB -0.10 0.17 0.01 -0.04 2.12 2.16 2dkaA1 VAL 278 HG13 -0.54 -0.02 -0.31 -0.04 0.97 0.06 2dkaA1 VAL 278 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 2dkaA1 LYS 279 H 0.04 0.15 0.05 -0.55 8.42 8.11 2dkaA1 LYS 279 HA 0.02 0.13 0.54 -0.75 4.32 4.26 2dkaA1 LYS 279 HB2 0.07 -0.02 0.13 -0.04 1.87 2.01 2dkaA1 LYS 279 HB3 0.05 0.04 -0.02 -0.04 1.79 1.82 2dkaA1 LYS 279 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 2dkaA1 LYS 279 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2dkaA1 LYS 279 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 2dkaA1 LYS 279 HD3 0.02 0.04 -0.30 -0.04 1.68 1.39 2dkaA1 LYS 279 HE2 0.01 0.08 -0.09 -0.04 2.99 2.95 2dkaA1 LYS 279 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2dkaA1 PRO 280 HA 0.13 -0.05 0.29 -0.51 4.44 4.29 2dkaA1 PRO 280 HB2 0.06 -0.00 -0.05 -0.04 2.28 2.25 2dkaA1 PRO 280 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 2dkaA1 PRO 280 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 2dkaA1 PRO 280 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 2dkaA1 PRO 280 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 2dkaA1 PRO 280 HD3 0.01 0.34 0.24 -0.04 3.65 4.19 2dkaA1 VAL 281 H 0.29 0.23 0.15 -0.55 8.24 8.36 2dkaA1 VAL 281 HA 0.08 0.11 0.78 -0.75 4.13 4.35 2dkaA1 VAL 281 HB 0.12 -0.04 0.10 -0.04 2.12 2.26 2dkaA1 VAL 281 HG13 0.03 0.05 -0.07 -0.04 0.97 0.94 2dkaA1 VAL 281 HG23 0.09 0.06 -0.13 -0.04 0.95 0.92 2dkaA1 ASN 282 H 0.07 0.12 0.07 -0.55 8.53 8.24 2dkaA1 ASN 282 HA 0.11 0.09 0.44 -0.75 4.76 4.65 2dkaA1 ASN 282 HB2 0.04 -0.00 0.02 -0.04 2.88 2.90 2dkaA1 ASN 282 HB3 0.06 -0.04 -0.09 -0.04 2.79 2.69 2dkaA1 ASN 282 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2dkaA1 ASN 282 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2dkaA1 ASN 283 H 0.18 0.69 0.34 -0.55 8.53 9.19 2dkaA1 ASN 283 HA 0.04 -0.06 0.32 -0.75 4.76 4.31 2dkaA1 ASN 283 HB2 -0.00 0.18 -0.21 -0.04 2.88 2.81 2dkaA1 ASN 283 HB3 -0.06 -0.03 0.21 -0.04 2.79 2.86 2dkaA1 ASN 283 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.92 2dkaA1 ASN 283 HD22 0.02 0.08 -0.22 -0.04 7.74 7.59 2dkaA1 LYS 284 H 0.02 0.20 -0.35 -0.55 8.42 7.73 2dkaA1 LYS 284 HA -0.14 0.14 0.85 -0.75 4.32 4.42 2dkaA1 LYS 284 HB2 -0.11 0.05 -0.07 -0.04 1.87 1.70 2dkaA1 LYS 284 HB3 -0.23 0.05 0.06 -0.04 1.79 1.63 2dkaA1 LYS 284 HG2 -0.73 0.06 -0.32 -0.04 1.46 0.43 2dkaA1 LYS 284 HG3 -0.23 0.01 -0.02 -0.04 1.46 1.18 2dkaA1 LYS 284 HD2 -0.09 0.00 -0.05 -0.04 1.69 1.51 2dkaA1 LYS 284 HD3 -0.14 -0.02 -0.05 -0.04 1.68 1.43 2dkaA1 LYS 284 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 2dkaA1 LYS 284 HE3 -0.25 -0.04 -0.10 -0.04 2.99 2.56 2dkaA1 LEU 285 H -0.17 0.19 0.16 -0.55 8.37 8.00 2dkaA1 LEU 285 HA -0.12 0.09 0.60 -0.75 4.35 4.16 2dkaA1 LEU 285 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.66 2dkaA1 LEU 285 HB3 -0.07 0.06 0.19 -0.04 1.64 1.78 2dkaA1 LEU 285 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 2dkaA1 LEU 285 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 2dkaA1 LEU 285 HD23 0.14 0.01 -0.06 -0.04 0.89 0.93 2dkaA1 TYR 286 H -0.18 0.61 0.50 -0.55 8.29 8.67 2dkaA1 TYR 286 HA -0.16 0.20 1.04 -0.75 4.56 4.89 2dkaA1 TYR 286 HB2 -0.97 0.02 0.03 -0.04 3.06 2.10 2dkaA1 TYR 286 HB3 -0.43 -0.07 0.04 -0.04 2.98 2.48 2dkaA1 TYR 286 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.07 2dkaA1 TYR 286 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 2dkaA1 ALA 287 H -0.03 0.50 0.40 -0.55 8.40 8.72 2dkaA1 ALA 287 HA -0.04 0.23 0.98 -0.75 4.34 4.76 2dkaA1 ALA 287 HB3 0.05 0.00 -0.04 -0.04 1.41 1.37 2dkaA1 SER 288 H 0.25 0.77 0.38 -0.55 8.46 9.32 2dkaA1 SER 288 HA 0.09 0.23 1.16 -0.75 4.49 5.21 2dkaA1 SER 288 HB2 0.34 0.06 0.08 -0.04 3.95 4.40 2dkaA1 SER 288 HB3 0.20 -0.14 -0.19 -0.04 3.93 3.75 2dkaA1 PHE 289 H 0.10 0.56 0.35 -0.55 8.34 8.80 2dkaA1 PHE 289 HA 0.09 0.31 0.92 -0.75 4.62 5.18 2dkaA1 PHE 289 HB2 0.07 -0.01 0.08 -0.04 3.15 3.25 2dkaA1 PHE 289 HB3 0.05 -0.06 0.22 -0.04 3.06 3.23 2dkaA1 PHE 289 HD2 0.06 -0.01 -0.15 -0.04 7.28 7.14 2dkaA1 PHE 289 HE2 0.03 0.09 -0.13 -0.04 7.38 7.33 2dkaA1 PHE 289 HZ -0.00 0.08 -0.12 -0.04 7.32 7.24 2dkaA1 ASP 290 H 0.15 0.08 0.33 -0.55 8.40 8.41 2dkaA1 ASP 290 HA 0.12 0.10 0.92 -0.75 4.63 5.01 2dkaA1 ASP 290 HB2 0.05 0.16 0.22 -0.04 2.71 3.10 2dkaA1 ASP 290 HB3 0.07 0.08 0.11 -0.04 2.70 2.92 2dkaA1 GLY 291 H 0.07 0.37 0.23 -0.55 8.43 8.56 2dkaA1 GLY 291 HA2 0.09 0.09 0.39 -0.51 4.01 4.07 2dkaA1 GLY 291 HA3 0.07 0.26 0.42 -0.51 4.01 4.25 2dkaA1 ASP 292 H 0.02 0.10 -0.12 -0.55 8.40 7.86 2dkaA1 ASP 292 HA 0.02 0.22 1.06 -0.75 4.63 5.18 2dkaA1 ASP 292 HB2 0.00 -0.03 0.24 -0.04 2.71 2.88 2dkaA1 ASP 292 HB3 0.02 0.01 0.07 -0.04 2.70 2.77 2dkaA1 ALA 293 H 0.01 0.44 -0.17 -0.55 8.40 8.13 2dkaA1 ALA 293 HA -0.17 0.05 0.44 -0.75 4.34 3.91 2dkaA1 ALA 293 HB3 -0.26 0.03 0.09 -0.04 1.41 1.23 2dkaA1 ASP 294 H -0.08 -0.00 -0.05 -0.55 8.40 7.71 2dkaA1 ASP 294 HA -0.09 0.27 1.00 -0.75 4.63 5.06 2dkaA1 ASP 294 HB2 -0.18 0.15 0.10 -0.04 2.71 2.73 2dkaA1 ASP 294 HB3 -0.11 0.01 -0.05 -0.04 2.70 2.51 2dkaA1 ARG 295 H -0.04 -0.09 0.08 -0.55 8.46 7.86 2dkaA1 ARG 295 HA 0.10 0.40 0.68 -0.75 4.34 4.77 2dkaA1 ARG 295 HB2 0.04 -0.20 0.00 -0.04 1.90 1.70 2dkaA1 ARG 295 HB3 0.10 0.28 -0.12 -0.04 1.80 2.02 2dkaA1 ARG 295 HG2 -0.04 0.06 -0.29 -0.04 1.67 1.36 2dkaA1 ARG 295 HG3 -0.17 -0.15 -0.33 -0.04 1.67 0.97 2dkaA1 ARG 295 HD2 0.06 0.24 -0.15 -0.04 3.22 3.32 2dkaA1 ARG 295 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.02 2dkaA1 LEU 296 H 0.20 0.56 0.23 -0.55 8.37 8.82 2dkaA1 LEU 296 HA 0.27 0.25 1.03 -0.75 4.35 5.14 2dkaA1 LEU 296 HB2 0.20 -0.08 -0.04 -0.04 1.64 1.68 2dkaA1 LEU 296 HB3 0.23 0.05 0.07 -0.04 1.64 1.95 2dkaA1 LEU 296 HG 0.22 0.01 -0.40 -0.04 1.64 1.43 2dkaA1 LEU 296 HD13 0.36 0.03 -0.08 -0.04 0.93 1.20 2dkaA1 LEU 296 HD23 0.20 0.01 -0.22 -0.04 0.89 0.84 2dkaA1 ILE 297 H 0.25 0.54 0.31 -0.55 8.25 8.80 2dkaA1 ILE 297 HA 0.18 0.16 0.85 -0.75 4.18 4.61 2dkaA1 ILE 297 HB 0.23 -0.10 0.13 -0.04 1.89 2.11 2dkaA1 ILE 297 HG12 0.16 -0.08 -0.43 -0.04 1.49 1.09 2dkaA1 ILE 297 HG13 0.12 0.08 -0.08 -0.04 1.21 1.30 2dkaA1 ILE 297 HG23 0.24 0.01 -0.20 -0.04 0.93 0.93 2dkaA1 ILE 297 HD13 0.13 0.01 -0.03 -0.04 0.88 0.94 2dkaA1 CYS 298 H 0.14 0.52 0.23 -0.55 8.50 8.84 2dkaA1 CYS 298 HA -0.01 0.22 1.10 -0.75 4.58 5.15 2dkaA1 CYS 298 HB2 0.07 0.08 0.14 -0.04 2.97 3.22 2dkaA1 CYS 298 HB3 -0.00 0.03 0.17 -0.04 2.97 3.12 2dkaA1 TYR 299 H -0.30 0.56 0.38 -0.55 8.29 8.38 2dkaA1 TYR 299 HA -0.25 0.16 0.53 -0.75 4.56 4.24 2dkaA1 TYR 299 HB2 -0.84 0.03 -0.03 -0.04 3.06 2.19 2dkaA1 TYR 299 HB3 -0.25 0.02 -0.01 -0.04 2.98 2.70 2dkaA1 TYR 299 HD2 0.07 0.03 -0.60 -0.04 7.15 6.61 2dkaA1 TYR 299 HE2 0.01 -0.01 -0.18 -0.04 6.85 6.62 2dkaA1 TYR 300 H -0.38 0.55 0.33 -0.55 8.29 8.24 2dkaA1 TYR 300 HA 0.14 0.22 0.56 -0.75 4.56 4.73 2dkaA1 TYR 300 HB2 -0.06 -0.02 -0.00 -0.04 3.06 2.94 2dkaA1 TYR 300 HB3 -0.12 0.05 -0.26 -0.04 2.98 2.61 2dkaA1 TYR 300 HD2 -0.16 0.03 -0.27 -0.04 7.15 6.71 2dkaA1 TYR 300 HE2 -0.18 0.00 -0.19 -0.04 6.85 6.44 2dkaA1 GLN 301 H 0.21 0.24 0.19 -0.55 8.47 8.57 2dkaA1 GLN 301 HA -0.14 0.32 0.88 -0.75 4.36 4.66 2dkaA1 GLN 301 HB2 0.11 -0.00 -0.11 -0.04 2.15 2.11 2dkaA1 GLN 301 HB3 0.13 -0.02 -0.02 -0.04 2.02 2.07 2dkaA1 GLN 301 HG2 0.04 0.10 -0.20 -0.04 2.40 2.30 2dkaA1 GLN 301 HG3 0.03 0.07 -0.41 -0.04 2.39 2.04 2dkaA1 GLN 301 HE21 0.06 0.05 -0.16 -0.04 6.97 6.88 2dkaA1 GLN 301 HE22 0.06 -0.05 -0.20 -0.04 7.69 7.47 2dkaA1 ASN 302 H -0.12 0.59 0.19 -0.55 8.53 8.64 2dkaA1 ASN 302 HA 0.15 0.16 0.73 -0.75 4.76 5.05 2dkaA1 ASN 302 HB2 0.06 -0.03 0.17 -0.04 2.88 3.03 2dkaA1 ASN 302 HB3 -0.06 0.11 0.04 -0.04 2.79 2.84 2dkaA1 ASN 302 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.96 2dkaA1 ASN 302 HD22 -0.04 0.09 -0.02 -0.04 7.74 7.72 2dkaA1 ASN 303 H 0.05 0.20 0.15 -0.55 8.53 8.38 2dkaA1 ASN 303 HA 0.03 0.13 0.40 -0.75 4.76 4.58 2dkaA1 ASN 303 HB2 0.02 0.00 0.10 -0.04 2.88 2.96 2dkaA1 ASN 303 HB3 0.02 0.06 0.12 -0.04 2.79 2.95 2dkaA1 ASN 303 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 2dkaA1 ASN 303 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 2dkaA1 ASP 304 H 0.01 -0.02 -0.48 -0.55 8.40 7.36 2dkaA1 ASP 304 HA 0.01 0.26 0.81 -0.75 4.63 4.96 2dkaA1 ASP 304 HB2 -0.01 -0.06 0.02 -0.04 2.71 2.62 2dkaA1 ASP 304 HB3 -0.00 0.06 0.15 -0.04 2.70 2.87 2dkaA1 ASN 305 H 0.01 0.42 -0.29 -0.55 8.53 8.13 2dkaA1 ASN 305 HA 0.02 0.06 0.21 -0.75 4.76 4.30 2dkaA1 ASN 305 HB2 0.01 0.23 0.08 -0.04 2.88 3.16 2dkaA1 ASN 305 HB3 0.02 -0.03 0.15 -0.04 2.79 2.89 2dkaA1 ASN 305 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.90 2dkaA1 ASN 305 HD22 0.01 0.03 -0.12 -0.04 7.74 7.62 2dkaA1 LYS 306 H -0.01 -0.14 -0.44 -0.55 8.42 7.28 2dkaA1 LYS 306 HA 0.01 0.17 0.59 -0.75 4.32 4.33 2dkaA1 LYS 306 HB2 -0.02 0.08 -0.03 -0.04 1.87 1.87 2dkaA1 LYS 306 HB3 -0.04 -0.18 0.00 -0.04 1.79 1.53 2dkaA1 LYS 306 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 2dkaA1 LYS 306 HG3 -0.08 0.01 -0.42 -0.04 1.46 0.92 2dkaA1 LYS 306 HD2 0.03 -0.25 0.19 -0.04 1.69 1.61 2dkaA1 LYS 306 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 2dkaA1 LYS 306 HE2 -0.01 -0.09 0.04 -0.04 2.99 2.89 2dkaA1 LYS 306 HE3 -0.01 0.22 0.06 -0.04 2.99 3.21 2dkaA1 PHE 307 H 0.11 0.21 0.19 -0.55 8.34 8.29 2dkaA1 PHE 307 HA -0.12 0.07 0.54 -0.75 4.62 4.36 2dkaA1 PHE 307 HB2 -0.10 -0.04 0.07 -0.04 3.15 3.04 2dkaA1 PHE 307 HB3 -0.11 0.12 0.16 -0.04 3.06 3.19 2dkaA1 PHE 307 HD2 -0.12 -0.04 -0.28 -0.04 7.28 6.80 2dkaA1 PHE 307 HE2 -0.43 -0.03 -0.30 -0.04 7.38 6.58 2dkaA1 PHE 307 HZ -0.41 -0.03 -0.28 -0.04 7.32 6.56 2dkaA1 LYS 308 H -0.78 0.71 0.35 -0.55 8.42 8.15 2dkaA1 LYS 308 HA -0.32 0.15 0.93 -0.75 4.32 4.32 2dkaA1 LYS 308 HB2 -1.49 -0.05 0.10 -0.04 1.87 0.39 2dkaA1 LYS 308 HB3 -0.52 0.06 -0.04 -0.04 1.79 1.25 2dkaA1 LYS 308 HG2 -0.62 0.02 -0.13 -0.04 1.46 0.69 2dkaA1 LYS 308 HG3 -0.52 -0.04 -0.10 -0.04 1.46 0.76 2dkaA1 LYS 308 HD2 -0.21 0.16 -0.50 -0.04 1.69 1.10 2dkaA1 LYS 308 HD3 -0.16 -0.09 -0.16 -0.04 1.68 1.23 2dkaA1 LYS 308 HE2 -0.20 0.03 0.04 -0.04 2.99 2.82 2dkaA1 LYS 308 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 2dkaA1 LEU 309 H -0.16 0.18 0.11 -0.55 8.37 7.95 2dkaA1 LEU 309 HA -0.19 0.12 0.60 -0.75 4.35 4.12 2dkaA1 LEU 309 HB2 0.27 0.08 0.06 -0.04 1.64 2.01 2dkaA1 LEU 309 HB3 0.02 -0.02 0.15 -0.04 1.64 1.75 2dkaA1 LEU 309 HG 0.04 -0.20 -0.15 -0.04 1.64 1.29 2dkaA1 LEU 309 HD13 0.19 0.04 -0.07 -0.04 0.93 1.06 2dkaA1 LEU 309 HD23 0.07 0.02 0.04 -0.04 0.89 0.98 2dkaA1 LEU 310 H -0.05 0.73 0.20 -0.55 8.37 8.70 2dkaA1 LEU 310 HA -0.33 0.12 0.77 -0.75 4.35 4.16 2dkaA1 LEU 310 HB2 -0.31 -0.07 -0.22 -0.04 1.64 1.00 2dkaA1 LEU 310 HB3 -0.87 -0.00 0.00 -0.04 1.64 0.73 2dkaA1 LEU 310 HG -0.36 0.03 -0.46 -0.04 1.64 0.80 2dkaA1 LEU 310 HD13 -0.84 -0.01 -0.15 -0.04 0.93 -0.11 2dkaA1 LEU 310 HD23 -1.14 0.03 -0.08 -0.04 0.89 -0.34 2dkaA1 ASP 311 H -0.02 0.13 -0.10 -0.55 8.40 7.85 2dkaA1 ASP 311 HA 0.08 0.20 0.69 -0.75 4.63 4.85 2dkaA1 ASP 311 HB2 0.09 0.27 0.35 -0.04 2.71 3.38 2dkaA1 ASP 311 HB3 0.07 0.07 0.11 -0.04 2.70 2.91 2dkaA1 GLY 312 H 0.11 0.61 0.28 -0.55 8.43 8.88 2dkaA1 GLY 312 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 2dkaA1 GLY 312 HA3 0.17 0.28 0.30 -0.51 4.01 4.25 2dkaA1 ASP 313 H 0.10 0.07 -0.22 -0.55 8.40 7.81 2dkaA1 ASP 313 HA 0.11 0.12 0.30 -0.75 4.63 4.40 2dkaA1 ASP 313 HB2 0.17 0.03 -0.01 -0.04 2.71 2.86 2dkaA1 ASP 313 HB3 0.14 0.06 -0.01 -0.04 2.70 2.85 2dkaA1 LYS 314 H 0.08 0.07 -0.33 -0.55 8.42 7.68 2dkaA1 LYS 314 HA 0.23 0.10 0.36 -0.75 4.32 4.25 2dkaA1 LYS 314 HB2 -0.05 0.07 -0.12 -0.04 1.87 1.72 2dkaA1 LYS 314 HB3 -0.14 0.08 -0.07 -0.04 1.79 1.61 2dkaA1 LYS 314 HG2 -0.01 -0.19 -0.02 -0.04 1.46 1.20 2dkaA1 LYS 314 HG3 -0.25 0.08 0.11 -0.04 1.46 1.36 2dkaA1 LYS 314 HD2 -0.54 0.07 -0.04 -0.04 1.69 1.15 2dkaA1 LYS 314 HD3 -0.39 -0.03 -0.07 -0.04 1.68 1.15 2dkaA1 LYS 314 HE2 -0.33 -0.17 -0.04 -0.04 2.99 2.42 2dkaA1 LYS 314 HE3 -0.32 0.06 0.07 -0.04 2.99 2.76 2dkaA1 LEU 315 H -0.03 0.37 -0.34 -0.55 8.37 7.82 2dkaA1 LEU 315 HA -0.27 0.09 0.39 -0.75 4.35 3.80 2dkaA1 LEU 315 HB2 -0.81 0.04 0.03 -0.04 1.64 0.86 2dkaA1 LEU 315 HB3 -0.90 -0.01 -0.09 -0.04 1.64 0.59 2dkaA1 LEU 315 HG -0.01 0.22 -0.19 -0.04 1.64 1.62 2dkaA1 LEU 315 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2dkaA1 LEU 315 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 2dkaA1 SER 316 H -0.25 0.58 -0.12 -0.55 8.46 8.12 2dkaA1 SER 316 HA -0.02 0.03 0.24 -0.75 4.49 3.99 2dkaA1 SER 316 HB2 0.15 0.03 -0.11 -0.04 3.95 3.98 2dkaA1 SER 316 HB3 0.22 -0.06 -0.04 -0.04 3.93 4.02 2dkaA1 THR 317 H 0.09 0.49 -0.26 -0.55 8.28 8.05 2dkaA1 THR 317 HA 0.16 0.05 0.36 -0.75 4.39 4.22 2dkaA1 THR 317 HB 0.44 0.01 -0.06 -0.04 4.32 4.67 2dkaA1 THR 317 HG23 0.19 -0.01 -0.03 -0.04 1.22 1.33 2dkaA1 LEU 318 H -0.06 0.36 -0.43 -0.55 8.37 7.69 2dkaA1 LEU 318 HA -0.13 0.06 0.42 -0.75 4.35 3.94 2dkaA1 LEU 318 HB2 -0.72 0.07 0.09 -0.04 1.64 1.03 2dkaA1 LEU 318 HB3 -0.70 0.09 0.15 -0.04 1.64 1.13 2dkaA1 LEU 318 HG -0.44 -0.01 -0.30 -0.04 1.64 0.85 2dkaA1 LEU 318 HD13 -0.85 -0.01 -0.05 -0.04 0.93 -0.02 2dkaA1 LEU 318 HD23 -1.46 -0.01 -0.05 -0.04 0.89 -0.67 2dkaA1 PHE 319 H -0.26 0.55 -0.15 -0.55 8.34 7.92 2dkaA1 PHE 319 HA -0.05 0.04 0.34 -0.75 4.62 4.19 2dkaA1 PHE 319 HB2 0.06 0.09 0.03 -0.04 3.15 3.29 2dkaA1 PHE 319 HB3 0.12 -0.02 -0.09 -0.04 3.06 3.04 2dkaA1 PHE 319 HD2 0.07 -0.02 -0.19 -0.04 7.28 7.10 2dkaA1 PHE 319 HE2 0.08 -0.01 -0.28 -0.04 7.38 7.12 2dkaA1 PHE 319 HZ 0.04 0.04 -0.07 -0.04 7.32 7.29 2dkaA1 ALA 320 H 0.11 0.44 -0.30 -0.55 8.40 8.10 2dkaA1 ALA 320 HA -0.04 0.02 0.34 -0.75 4.34 3.90 2dkaA1 ALA 320 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2dkaA1 LEU 321 H 0.08 0.52 -0.23 -0.55 8.37 8.19 2dkaA1 LEU 321 HA -0.01 0.03 0.35 -0.75 4.35 3.97 2dkaA1 LEU 321 HB2 0.18 0.01 0.10 -0.04 1.64 1.88 2dkaA1 LEU 321 HB3 0.07 0.13 0.16 -0.04 1.64 1.96 2dkaA1 LEU 321 HG 0.06 -0.00 -0.27 -0.04 1.64 1.39 2dkaA1 LEU 321 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 2dkaA1 LEU 321 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 2dkaA1 PHE 322 H 0.12 0.54 -0.21 -0.55 8.34 8.24 2dkaA1 PHE 322 HA -0.11 0.02 0.34 -0.75 4.62 4.12 2dkaA1 PHE 322 HB2 -0.12 0.01 0.05 -0.04 3.15 3.05 2dkaA1 PHE 322 HB3 -0.18 0.09 0.13 -0.04 3.06 3.06 2dkaA1 PHE 322 HD2 -0.51 0.01 -0.06 -0.04 7.28 6.69 2dkaA1 PHE 322 HE2 -1.08 0.01 -0.09 -0.04 7.38 6.19 2dkaA1 PHE 322 HZ -0.44 0.03 -0.12 -0.04 7.32 6.75 2dkaA1 LEU 323 H -0.15 0.64 -0.16 -0.55 8.37 8.15 2dkaA1 LEU 323 HA -0.65 -0.00 0.36 -0.75 4.35 3.31 2dkaA1 LEU 323 HB2 -0.35 0.10 0.10 -0.04 1.64 1.46 2dkaA1 LEU 323 HB3 -0.67 -0.05 -0.06 -0.04 1.64 0.82 2dkaA1 LEU 323 HG -0.21 0.15 0.01 -0.04 1.64 1.54 2dkaA1 LEU 323 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.58 2dkaA1 LEU 323 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 2dkaA1 GLN 324 H -0.28 0.62 -0.19 -0.55 8.47 8.08 2dkaA1 GLN 324 HA -0.38 -0.01 0.40 -0.75 4.36 3.62 2dkaA1 GLN 324 HB2 -0.18 -0.01 0.08 -0.04 2.15 2.00 2dkaA1 GLN 324 HB3 -0.13 0.12 0.16 -0.04 2.02 2.13 2dkaA1 GLN 324 HG2 -0.06 -0.02 -0.22 -0.04 2.40 2.05 2dkaA1 GLN 324 HG3 -0.06 -0.06 0.04 -0.04 2.39 2.27 2dkaA1 GLN 324 HE21 -0.09 0.41 0.19 -0.04 6.97 7.44 2dkaA1 GLN 324 HE22 -0.09 -0.10 0.00 -0.04 7.69 7.46 2dkaA1 GLN 325 H -0.18 0.53 -0.24 -0.55 8.47 8.04 2dkaA1 GLN 325 HA -0.04 -0.00 0.41 -0.75 4.36 3.97 2dkaA1 GLN 325 HB2 -0.10 0.15 0.14 -0.04 2.15 2.30 2dkaA1 GLN 325 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 2dkaA1 GLN 325 HG2 -0.02 0.25 0.03 -0.04 2.40 2.62 2dkaA1 GLN 325 HG3 0.05 -0.06 -0.06 -0.04 2.39 2.28 2dkaA1 GLN 325 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 2dkaA1 GLN 325 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2dkaA1 LEU 326 H -0.36 0.47 -0.17 -0.55 8.37 7.75 2dkaA1 LEU 326 HA -0.14 0.01 0.42 -0.75 4.35 3.89 2dkaA1 LEU 326 HB2 -0.32 0.12 0.14 -0.04 1.64 1.54 2dkaA1 LEU 326 HB3 -0.19 -0.04 -0.03 -0.04 1.64 1.35 2dkaA1 LEU 326 HG -1.09 0.18 0.01 -0.04 1.64 0.70 2dkaA1 LEU 326 HD13 -0.78 -0.02 -0.12 -0.04 0.93 -0.03 2dkaA1 LEU 326 HD23 -0.46 0.00 -0.01 -0.04 0.89 0.38 2dkaA1 PHE 327 H 0.03 0.57 -0.13 -0.55 8.34 8.25 2dkaA1 PHE 327 HA -0.12 -0.03 0.33 -0.75 4.62 4.05 2dkaA1 PHE 327 HB2 -0.09 0.17 0.16 -0.04 3.15 3.35 2dkaA1 PHE 327 HB3 -0.06 -0.04 -0.00 -0.04 3.06 2.92 2dkaA1 PHE 327 HD2 -0.10 -0.04 -0.05 -0.04 7.28 7.04 2dkaA1 PHE 327 HE2 -0.06 -0.04 -0.23 -0.04 7.38 7.00 2dkaA1 PHE 327 HZ -0.06 -0.06 -0.23 -0.04 7.32 6.92 2dkaA1 LYS 328 H 0.05 0.41 -0.37 -0.55 8.42 7.95 2dkaA1 LYS 328 HA 0.03 0.00 0.41 -0.75 4.32 4.01 2dkaA1 LYS 328 HB2 0.00 0.21 0.08 -0.04 1.87 2.12 2dkaA1 LYS 328 HB3 0.01 -0.12 0.08 -0.04 1.79 1.72 2dkaA1 LYS 328 HG2 0.02 -0.08 0.05 -0.04 1.46 1.40 2dkaA1 LYS 328 HG3 0.01 0.34 0.11 -0.04 1.46 1.87 2dkaA1 LYS 328 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2dkaA1 LYS 328 HD3 0.00 -0.09 0.01 -0.04 1.68 1.57 2dkaA1 LYS 328 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2dkaA1 LYS 328 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 2dkaA1 GLN 329 H 0.00 0.56 -0.51 -0.55 8.47 7.98 2dkaA1 GLN 329 HA -0.00 0.04 0.66 -0.75 4.36 4.30 2dkaA1 GLN 329 HB2 -0.03 0.21 0.12 -0.04 2.15 2.42 2dkaA1 GLN 329 HB3 -0.01 -0.14 0.08 -0.04 2.02 1.91 2dkaA1 GLN 329 HG2 0.00 0.21 0.00 -0.04 2.40 2.57 2dkaA1 GLN 329 HG3 0.03 -0.04 0.02 -0.04 2.39 2.35 2dkaA1 GLN 329 HE21 -0.00 -0.08 -0.06 -0.04 6.97 6.78 2dkaA1 GLN 329 HE22 0.00 0.08 -0.14 -0.04 7.69 7.60 2dkaA1 ILE 330 H -0.03 0.59 -0.22 -0.55 8.25 8.05 2dkaA1 ILE 330 HA 0.01 0.02 1.01 -0.75 4.18 4.47 2dkaA1 ILE 330 HB -0.19 -0.03 -0.06 -0.04 1.89 1.57 2dkaA1 ILE 330 HG12 -0.10 0.11 0.09 -0.04 1.49 1.55 2dkaA1 ILE 330 HG13 -0.19 0.04 -0.00 -0.04 1.21 1.02 2dkaA1 ILE 330 HG23 -0.28 -0.01 -0.15 -0.04 0.93 0.44 2dkaA1 ILE 330 HD13 -0.35 -0.02 -0.14 -0.04 0.88 0.32 2dkaA1 ASP 331 H 0.11 0.05 0.13 -0.55 8.40 8.14 2dkaA1 ASP 331 HA 0.02 0.18 0.49 -0.75 4.63 4.56 2dkaA1 PRO 332 HA -0.05 0.36 0.55 -0.51 4.44 4.80 2dkaA1 PRO 332 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.27 2dkaA1 PRO 332 HB3 -0.03 0.12 0.17 -0.04 2.02 2.24 2dkaA1 PRO 332 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.98 2dkaA1 PRO 332 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2dkaA1 PRO 332 HD2 0.00 -0.03 0.28 -0.04 3.68 3.88 2dkaA1 PRO 332 HD3 -0.01 0.39 0.30 -0.04 3.65 4.28 2dkaA1 THR 333 H 0.00 0.03 -0.33 -0.55 8.28 7.44 2dkaA1 THR 333 HA -0.01 0.13 0.47 -0.75 4.39 4.23 2dkaA1 LYS 334 H 0.02 0.25 -0.38 -0.55 8.42 7.75 2dkaA1 LYS 334 HA -0.04 0.12 0.70 -0.75 4.32 4.35 2dkaA1 ILE 335 H 0.05 0.34 -0.05 -0.55 8.25 8.03 2dkaA1 ILE 335 HA 0.04 0.10 0.66 -0.75 4.18 4.22 2dkaA1 ILE 335 HB 0.33 0.03 -0.28 -0.04 1.89 1.94 2dkaA1 ILE 335 HG12 -0.04 -0.01 -0.37 -0.04 1.49 1.03 2dkaA1 ILE 335 HG13 0.06 -0.02 -0.02 -0.04 1.21 1.19 2dkaA1 ILE 335 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 2dkaA1 ILE 335 HD13 0.03 0.02 -0.24 -0.04 0.88 0.65 2dkaA1 SER 336 H -0.01 0.16 0.06 -0.55 8.46 8.13 2dkaA1 SER 336 HA -0.07 0.20 0.94 -0.75 4.49 4.81 2dkaA1 SER 336 HB2 -0.02 0.06 -0.02 -0.04 3.95 3.93 2dkaA1 SER 336 HB3 -0.01 -0.04 0.13 -0.04 3.93 3.96 2dkaA1 LEU 337 H -0.15 0.33 0.14 -0.55 8.37 8.14 2dkaA1 LEU 337 HA -0.01 0.06 0.80 -0.75 4.35 4.45 2dkaA1 LEU 337 HB2 -0.65 0.04 -0.05 -0.04 1.64 0.94 2dkaA1 LEU 337 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 2dkaA1 LEU 337 HG -0.15 -0.08 -0.64 -0.04 1.64 0.73 2dkaA1 LEU 337 HD13 -0.18 0.01 -0.17 -0.04 0.93 0.55 2dkaA1 LEU 337 HD23 0.04 0.04 0.02 -0.04 0.89 0.95 2dkaA1 ASN 338 H 0.10 0.08 0.21 -0.55 8.53 8.38 2dkaA1 ASN 338 HA 0.19 0.27 0.99 -0.75 4.76 5.45 2dkaA1 ASN 338 HB2 0.17 0.11 0.13 -0.04 2.88 3.25 2dkaA1 ASN 338 HB3 0.10 0.02 -0.00 -0.04 2.79 2.86 2dkaA1 ASN 338 HD21 0.02 0.05 0.02 -0.04 7.03 7.09 2dkaA1 ASN 338 HD22 0.06 0.04 -0.00 -0.04 7.74 7.79 2dkaA1 ILE 339 H 0.10 0.28 0.24 -0.55 8.25 8.31 2dkaA1 ILE 339 HA -0.02 0.25 1.05 -0.75 4.18 4.71 2dkaA1 ILE 339 HB -0.13 0.02 0.04 -0.04 1.89 1.78 2dkaA1 ILE 339 HG12 -0.19 0.02 -0.16 -0.04 1.49 1.12 2dkaA1 ILE 339 HG13 0.09 -0.08 -0.36 -0.04 1.21 0.82 2dkaA1 ILE 339 HG23 -0.18 0.01 -0.08 -0.04 0.93 0.64 2dkaA1 ILE 339 HD13 -0.93 0.02 -0.17 -0.04 0.88 -0.24 2dkaA1 GLY 340 H -0.32 0.55 0.37 -0.55 8.43 8.49 2dkaA1 GLY 340 HA2 -0.72 0.28 0.82 -0.51 4.01 3.89 2dkaA1 GLY 340 HA3 -2.48 -0.01 0.23 -0.51 4.01 1.23 2dkaA1 VAL 341 H -0.32 0.72 0.23 -0.55 8.24 8.31 2dkaA1 VAL 341 HA -0.06 0.24 1.06 -0.75 4.13 4.62 2dkaA1 VAL 341 HB -0.07 0.05 0.10 -0.04 2.12 2.17 2dkaA1 VAL 341 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.71 2dkaA1 VAL 341 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.70 2dkaA1 VAL 342 H 0.07 0.81 0.34 -0.55 8.24 8.90 2dkaA1 VAL 342 HA 0.04 0.18 0.99 -0.75 4.13 4.59 2dkaA1 VAL 342 HB 0.14 -0.08 0.05 -0.04 2.12 2.19 2dkaA1 VAL 342 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 2dkaA1 VAL 342 HG23 0.07 0.02 -0.31 -0.04 0.95 0.69 2dkaA1 GLN 343 H 0.05 0.79 0.41 -0.55 8.47 9.17 2dkaA1 GLN 343 HA 0.11 0.17 0.91 -0.75 4.36 4.79 2dkaA1 GLN 343 HB2 0.02 0.06 -0.02 -0.04 2.15 2.17 2dkaA1 GLN 343 HB3 0.05 -0.11 0.15 -0.04 2.02 2.07 2dkaA1 GLN 343 HG2 0.08 0.02 -0.23 -0.04 2.40 2.23 2dkaA1 GLN 343 HG3 0.04 0.07 -0.35 -0.04 2.39 2.11 2dkaA1 GLN 343 HE21 -0.00 -0.07 -0.14 -0.04 6.97 6.71 2dkaA1 GLN 343 HE22 0.00 0.06 -0.15 -0.04 7.69 7.56 2dkaA1 THR 344 H 0.07 0.05 0.22 -0.55 8.28 8.07 2dkaA1 THR 344 HA -0.00 0.50 0.88 -0.75 4.39 5.02 2dkaA1 THR 344 HB 0.09 0.03 0.10 -0.04 4.32 4.50 2dkaA1 THR 344 HG23 0.11 0.04 -0.19 -0.04 1.22 1.14 2dkaA1 ALA 345 H -0.21 0.27 0.10 -0.55 8.40 8.01 2dkaA1 ALA 345 HA -0.28 0.14 0.34 -0.75 4.34 3.78 2dkaA1 ALA 345 HB3 -1.10 0.05 -0.00 -0.04 1.41 0.32 2dkaA1 TYR 346 H 0.04 -0.08 -0.41 -0.55 8.29 7.29 2dkaA1 TYR 346 HA -0.35 0.23 0.43 -0.75 4.56 4.12 2dkaA1 TYR 346 HB2 0.02 -0.17 0.01 -0.04 3.06 2.88 2dkaA1 TYR 346 HB3 -0.03 -0.01 0.04 -0.04 2.98 2.94 2dkaA1 TYR 346 HD2 0.03 -0.04 -0.02 -0.04 7.15 7.08 2dkaA1 TYR 346 HE2 0.07 0.02 -0.07 -0.04 6.85 6.83 2dkaA1 ALA 347 H 0.00 0.36 -0.36 -0.55 8.40 7.86 2dkaA1 ALA 347 HA 0.08 -0.12 0.44 -0.75 4.34 3.98 2dkaA1 ALA 347 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2dkaA1 ASN 348 H 0.10 -0.01 0.16 -0.55 8.53 8.22 2dkaA1 ASN 348 HA 0.18 0.19 0.41 -0.75 4.76 4.78 2dkaA1 ASN 348 HB2 0.15 0.07 0.17 -0.04 2.88 3.23 2dkaA1 ASN 348 HB3 0.12 -0.13 0.10 -0.04 2.79 2.83 2dkaA1 ASN 348 HD21 0.11 0.52 0.13 -0.04 7.03 7.74 2dkaA1 ASN 348 HD22 0.16 0.03 0.06 -0.04 7.74 7.95 2dkaA1 GLY 349 H 0.12 0.26 0.17 -0.55 8.43 8.43 2dkaA1 GLY 349 HA2 0.03 0.12 0.34 -0.51 4.01 3.99 2dkaA1 GLY 349 HA3 0.06 0.15 0.31 -0.51 4.01 4.03 2dkaA1 SER 350 H 0.04 0.02 -0.29 -0.55 8.46 7.69 2dkaA1 SER 350 HA -0.00 0.13 0.40 -0.75 4.49 4.25 2dkaA1 SER 350 HB2 0.12 -0.16 -0.13 -0.04 3.95 3.73 2dkaA1 SER 350 HB3 0.12 0.04 -0.16 -0.04 3.93 3.88 2dkaA1 SER 351 H -0.15 0.24 -0.34 -0.55 8.46 7.66 2dkaA1 SER 351 HA -1.19 0.11 0.35 -0.75 4.49 3.01 2dkaA1 SER 351 HB2 -0.15 0.06 -0.05 -0.04 3.95 3.76 2dkaA1 SER 351 HB3 -0.16 -0.10 -0.02 -0.04 3.93 3.61 2dkaA1 THR 352 H -0.07 0.31 -0.28 -0.55 8.28 7.69 2dkaA1 THR 352 HA -0.03 0.05 0.29 -0.75 4.39 3.95 2dkaA1 THR 352 HB -0.01 0.13 0.05 -0.04 4.32 4.45 2dkaA1 THR 352 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 2dkaA1 LYS 353 H -0.04 0.44 -0.20 -0.55 8.42 8.07 2dkaA1 LYS 353 HA -0.01 0.03 0.38 -0.75 4.32 3.97 2dkaA1 TYR 354 H -0.01 0.48 -0.29 -0.55 8.29 7.92 2dkaA1 TYR 354 HA -0.02 0.02 0.40 -0.75 4.56 4.21 2dkaA1 TYR 354 HB2 -0.13 0.02 0.07 -0.04 3.06 2.98 2dkaA1 TYR 354 HB3 -0.33 0.08 0.14 -0.04 2.98 2.83 2dkaA1 TYR 354 HD2 0.07 0.00 -0.07 -0.04 7.15 7.11 2dkaA1 TYR 354 HE2 0.11 0.07 -0.07 -0.04 6.85 6.93 2dkaA1 VAL 355 H 0.00 0.52 -0.15 -0.55 8.24 8.06 2dkaA1 VAL 355 HA -0.22 -0.00 0.36 -0.75 4.13 3.52 2dkaA1 VAL 355 HB -0.03 0.07 0.06 -0.04 2.12 2.18 2dkaA1 VAL 355 HG13 -0.07 0.05 -0.20 -0.04 0.97 0.72 2dkaA1 VAL 355 HG23 0.06 0.04 -0.03 -0.04 0.95 0.97 2dkaA1 GLU 356 H -0.05 0.44 -0.19 -0.55 8.60 8.25 2dkaA1 GLU 356 HA -0.05 0.18 0.47 -0.75 4.29 4.14 2dkaA1 GLU 356 HB2 -0.02 0.02 0.16 -0.04 2.09 2.20 2dkaA1 GLU 356 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.84 2dkaA1 GLU 356 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2dkaA1 GLU 356 HG3 -0.03 0.03 0.03 -0.04 2.34 2.34 2dkaA1 ASP 357 H -0.05 0.74 0.09 -0.55 8.40 8.63 2dkaA1 ASP 357 HA -0.03 0.16 0.74 -0.75 4.63 4.75 2dkaA1 ASP 357 HB2 -0.00 0.05 0.06 -0.04 2.71 2.77 2dkaA1 ASP 357 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.66 2dkaA1 VAL 358 H -0.15 0.41 0.05 -0.55 8.24 8.00 2dkaA1 VAL 358 HA -0.07 0.14 0.80 -0.75 4.13 4.25 2dkaA1 VAL 358 HB -0.59 0.13 0.21 -0.04 2.12 1.83 2dkaA1 VAL 358 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.78 2dkaA1 VAL 358 HG23 0.11 -0.02 0.00 -0.04 0.95 1.00 2dkaA1 LEU 359 H -0.39 0.42 0.14 -0.55 8.37 7.99 2dkaA1 LEU 359 HA -0.17 0.09 0.49 -0.75 4.35 4.00 2dkaA1 LEU 359 HB2 -0.22 0.13 0.13 -0.04 1.64 1.64 2dkaA1 LEU 359 HB3 -0.16 -0.01 -0.02 -0.04 1.64 1.41 2dkaA1 LEU 359 HG -0.88 -0.00 -0.10 -0.04 1.64 0.62 2dkaA1 LEU 359 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2dkaA1 LEU 359 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.63 2dkaA1 LYS 360 H -0.12 0.00 -0.54 -0.55 8.42 7.21 2dkaA1 LYS 360 HA -0.05 0.34 0.29 -0.75 4.32 4.15 2dkaA1 LYS 360 HB2 -0.04 0.17 -0.07 -0.04 1.87 1.89 2dkaA1 LYS 360 HB3 -0.02 -0.12 0.17 -0.04 1.79 1.77 2dkaA1 LYS 360 HG2 -0.03 0.03 -0.05 -0.04 1.46 1.37 2dkaA1 LYS 360 HG3 -0.05 0.09 -0.51 -0.04 1.46 0.94 2dkaA1 LYS 360 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 2dkaA1 LYS 360 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.52 2dkaA1 LYS 360 HE2 -0.02 0.08 -0.02 -0.04 2.99 2.99 2dkaA1 LYS 360 HE3 -0.01 -0.11 -0.00 -0.04 2.99 2.82 2dkaA1 ILE 361 H -0.08 0.60 0.01 -0.55 8.25 8.22 2dkaA1 ILE 361 HA -0.04 0.19 0.84 -0.75 4.18 4.42 2dkaA1 ILE 361 HB -0.10 -0.09 -0.08 -0.04 1.89 1.58 2dkaA1 ILE 361 HG12 -0.07 0.02 -0.07 -0.04 1.49 1.33 2dkaA1 ILE 361 HG13 -0.09 0.19 -0.47 -0.04 1.21 0.80 2dkaA1 ILE 361 HG23 -0.13 0.06 -0.25 -0.04 0.93 0.58 2dkaA1 ILE 361 HD13 -0.13 -0.05 -0.12 -0.04 0.88 0.54 2dkaA1 PRO 362 HA 0.01 0.01 0.46 -0.51 4.44 4.41 2dkaA1 PRO 362 HB2 0.06 -0.04 0.07 -0.04 2.28 2.34 2dkaA1 PRO 362 HB3 0.18 0.00 0.06 -0.04 2.02 2.22 2dkaA1 PRO 362 HG2 0.21 0.02 0.11 -0.04 2.03 2.33 2dkaA1 PRO 362 HG3 0.09 0.02 0.07 -0.04 2.03 2.17 2dkaA1 PRO 362 HD2 -0.04 0.45 0.37 -0.04 3.68 4.42 2dkaA1 PRO 362 HD3 0.01 0.19 0.28 -0.04 3.65 4.09 2dkaA1 VAL 363 H 0.01 0.19 0.22 -0.55 8.24 8.11 2dkaA1 VAL 363 HA -0.06 0.34 1.02 -0.75 4.13 4.68 2dkaA1 VAL 363 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 2dkaA1 VAL 363 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.74 2dkaA1 VAL 363 HG23 -0.03 0.06 -0.14 -0.04 0.95 0.80 2dkaA1 ARG 364 H 0.01 0.63 0.36 -0.55 8.46 8.91 2dkaA1 ARG 364 HA 0.05 0.15 0.84 -0.75 4.34 4.62 2dkaA1 ARG 364 HB2 0.12 -0.01 -0.05 -0.04 1.90 1.91 2dkaA1 ARG 364 HB3 0.09 -0.00 -0.08 -0.04 1.80 1.76 2dkaA1 ARG 364 HG2 0.25 -0.01 -0.47 -0.04 1.67 1.40 2dkaA1 ARG 364 HG3 0.28 0.04 -0.16 -0.04 1.67 1.78 2dkaA1 ARG 364 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.20 2dkaA1 ARG 364 HD3 0.07 -0.01 0.13 -0.04 3.22 3.37 2dkaA1 CYS 365 H 0.01 0.22 0.11 -0.55 8.50 8.29 2dkaA1 CYS 365 HA 0.00 0.25 0.88 -0.75 4.58 4.96 2dkaA1 CYS 365 HB2 -0.03 -0.01 -0.15 -0.04 2.97 2.75 2dkaA1 CYS 365 HB3 -0.04 -0.02 0.02 -0.04 2.97 2.90 2dkaA1 THR 366 H 0.00 0.65 0.31 -0.55 8.28 8.70 2dkaA1 THR 366 HA -0.02 0.15 0.91 -0.75 4.39 4.67 2dkaA1 THR 366 HB 0.04 -0.03 -0.00 -0.04 4.32 4.29 2dkaA1 THR 366 HG23 0.05 0.03 -0.30 -0.04 1.22 0.96 2dkaA1 PRO 367 HA -0.08 0.12 0.33 -0.51 4.44 4.29 2dkaA1 PRO 367 HB2 -0.53 0.09 -0.01 -0.04 2.28 1.79 2dkaA1 PRO 367 HB3 -0.18 0.02 0.04 -0.04 2.02 1.86 2dkaA1 PRO 367 HG2 -0.34 0.07 0.05 -0.04 2.03 1.77 2dkaA1 PRO 367 HG3 -0.15 -0.16 0.01 -0.04 2.03 1.68 2dkaA1 PRO 367 HD2 -0.20 0.12 0.15 -0.04 3.68 3.71 2dkaA1 PRO 367 HD3 -0.10 0.14 0.20 -0.04 3.65 3.85 2dkaA1 THR 368 H 0.05 0.11 0.12 -0.55 8.28 8.01 2dkaA1 THR 368 HA 0.12 0.02 0.39 -0.75 4.39 4.17 2dkaA1 THR 368 HB 0.14 0.07 0.07 -0.04 4.32 4.55 2dkaA1 THR 368 HG23 0.11 -0.01 -0.01 -0.04 1.22 1.26 2dkaA1 GLY 369 H 0.12 0.04 0.03 -0.55 8.43 8.06 2dkaA1 GLY 369 HA2 0.09 -0.03 0.38 -0.51 4.01 3.94 2dkaA1 GLY 369 HA3 0.14 0.26 0.84 -0.51 4.01 4.73 2dkaA1 VAL 370 H 0.03 0.17 0.11 -0.55 8.24 8.00 2dkaA1 VAL 370 HA -0.02 0.07 0.27 -0.75 4.13 3.71 2dkaA1 VAL 370 HB -0.02 0.12 -0.01 -0.04 2.12 2.16 2dkaA1 VAL 370 HG13 -0.24 0.00 0.00 -0.04 0.97 0.69 2dkaA1 VAL 370 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2dkaA1 LYS 371 H -0.08 0.05 -0.31 -0.55 8.42 7.53 2dkaA1 LYS 371 HA -0.10 0.11 0.35 -0.75 4.32 3.93 2dkaA1 LYS 371 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.75 2dkaA1 LYS 371 HB3 -0.37 -0.01 0.01 -0.04 1.79 1.38 2dkaA1 LYS 371 HG2 -0.23 0.04 -0.23 -0.04 1.46 1.00 2dkaA1 LYS 371 HG3 -0.12 0.03 0.02 -0.04 1.46 1.35 2dkaA1 LYS 371 HD2 -0.12 -0.01 -0.00 -0.04 1.69 1.52 2dkaA1 LYS 371 HD3 -0.24 0.01 -0.04 -0.04 1.68 1.37 2dkaA1 LYS 371 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.81 2dkaA1 LYS 371 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.88 2dkaA1 HIS 372 H -0.15 0.24 -0.24 -0.55 8.41 7.71 2dkaA1 HIS 372 HA 0.02 0.07 0.44 -0.75 4.63 4.40 2dkaA1 HIS 372 HB2 0.01 0.25 -0.09 -0.04 3.26 3.39 2dkaA1 HIS 372 HB3 0.01 -0.04 -0.03 -0.04 3.20 3.10 2dkaA1 HIS 372 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 2dkaA1 HIS 372 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2dkaA1 LEU 373 H 0.03 0.33 -0.22 -0.55 8.37 7.96 2dkaA1 LEU 373 HA -0.02 0.07 0.28 -0.75 4.35 3.93 2dkaA1 LEU 373 HB2 -0.13 -0.05 -0.03 -0.04 1.64 1.39 2dkaA1 LEU 373 HB3 -0.12 0.02 -0.19 -0.04 1.64 1.30 2dkaA1 LEU 373 HG 0.07 0.14 -0.22 -0.04 1.64 1.59 2dkaA1 LEU 373 HD13 0.12 -0.07 -0.34 -0.04 0.93 0.60 2dkaA1 LEU 373 HD23 0.10 0.01 -0.37 -0.04 0.89 0.59 2dkaA1 HIS 374 H -0.23 0.78 -0.13 -0.55 8.41 8.29 2dkaA1 HIS 374 HA -0.79 0.04 0.33 -0.75 4.63 3.45 2dkaA1 HIS 374 HB2 -0.40 -0.06 0.02 -0.04 3.26 2.79 2dkaA1 HIS 374 HB3 -0.18 0.03 0.07 -0.04 3.20 3.09 2dkaA1 HIS 374 HD2 0.14 0.02 -0.10 -0.04 6.97 6.99 2dkaA1 HIS 374 HE1 0.01 0.00 -0.09 -0.04 7.75 7.62 2dkaA1 HIS 375 H 0.10 0.40 -0.30 -0.55 8.41 8.07 2dkaA1 HIS 375 HA 0.02 0.03 0.33 -0.75 4.63 4.25 2dkaA1 HIS 375 HB2 0.02 0.05 0.13 -0.04 3.26 3.42 2dkaA1 HIS 375 HB3 0.02 0.08 0.13 -0.04 3.20 3.38 2dkaA1 HIS 375 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.81 2dkaA1 HIS 375 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.68 2dkaA1 GLU 376 H 0.02 0.40 -0.28 -0.55 8.60 8.19 2dkaA1 GLU 376 HA -0.11 0.05 0.40 -0.75 4.29 3.88 2dkaA1 GLU 376 HB2 0.06 -0.01 0.01 -0.04 2.09 2.11 2dkaA1 GLU 376 HB3 0.04 0.08 0.00 -0.04 1.99 2.07 2dkaA1 GLU 376 HG2 0.09 -0.07 -0.17 -0.04 2.34 2.16 2dkaA1 GLU 376 HG3 0.19 0.02 -0.29 -0.04 2.34 2.22 2dkaA1 ALA 377 H -0.12 0.44 -0.30 -0.55 8.40 7.87 2dkaA1 ALA 377 HA 0.19 -0.02 0.20 -0.75 4.34 3.95 2dkaA1 ALA 377 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 2dkaA1 GLU 378 H -0.19 0.37 -0.53 -0.55 8.60 7.70 2dkaA1 GLU 378 HA -0.07 0.07 0.34 -0.75 4.29 3.87 2dkaA1 GLU 378 HB2 -0.20 0.20 0.04 -0.04 2.09 2.09 2dkaA1 GLU 378 HB3 -0.10 -0.08 0.05 -0.04 1.99 1.82 2dkaA1 GLU 378 HG2 -0.18 -0.04 -0.04 -0.04 2.34 2.04 2dkaA1 GLU 378 HG3 -0.47 0.27 -0.00 -0.04 2.34 2.09 2dkaA1 ASN 379 H -0.12 0.52 -0.57 -0.55 8.53 7.81 2dkaA1 ASN 379 HA -0.23 0.04 0.45 -0.75 4.76 4.25 2dkaA1 ASN 379 HB2 -0.46 0.17 0.02 -0.04 2.88 2.57 2dkaA1 ASN 379 HB3 -0.52 -0.09 0.10 -0.04 2.79 2.25 2dkaA1 ASN 379 HD21 -0.16 -0.08 -0.02 -0.04 7.03 6.72 2dkaA1 ASN 379 HD22 -0.14 -0.01 0.02 -0.04 7.74 7.57 2dkaA1 PHE 380 H 0.05 0.38 -0.67 -0.55 8.34 7.54 2dkaA1 PHE 380 HA -0.02 0.13 0.75 -0.75 4.62 4.73 2dkaA1 PHE 380 HB2 -0.03 0.10 -0.32 -0.04 3.15 2.86 2dkaA1 PHE 380 HB3 -0.01 -0.06 -0.19 -0.04 3.06 2.75 2dkaA1 PHE 380 HD2 -0.02 0.04 -0.25 -0.04 7.28 7.02 2dkaA1 PHE 380 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 2dkaA1 PHE 380 HZ -0.01 -0.04 -0.22 -0.04 7.32 7.00 2dkaA1 ASP 381 H 0.16 0.15 0.10 -0.55 8.40 8.26 2dkaA1 ASP 381 HA 0.07 -0.02 0.53 -0.75 4.63 4.46 2dkaA1 ASP 381 HB2 0.11 0.30 0.33 -0.04 2.71 3.41 2dkaA1 ASP 381 HB3 0.09 0.01 0.11 -0.04 2.70 2.87 2dkaA1 ILE 382 H 0.07 0.34 0.07 -0.55 8.25 8.18 2dkaA1 ILE 382 HA -0.29 0.28 0.95 -0.75 4.18 4.36 2dkaA1 ILE 382 HB -0.14 -0.05 0.14 -0.04 1.89 1.80 2dkaA1 ILE 382 HG12 -0.61 0.06 -0.13 -0.04 1.49 0.77 2dkaA1 ILE 382 HG13 -0.00 -0.11 -0.34 -0.04 1.21 0.72 2dkaA1 ILE 382 HG23 -0.64 -0.00 -0.19 -0.04 0.93 0.06 2dkaA1 ILE 382 HD13 0.09 0.01 -0.13 -0.04 0.88 0.80 2dkaA1 GLY 383 H -0.04 0.67 0.18 -0.55 8.43 8.70 2dkaA1 GLY 383 HA2 -0.06 0.18 1.05 -0.51 4.01 4.67 2dkaA1 GLY 383 HA3 0.09 0.08 0.31 -0.51 4.01 3.98 2dkaA1 VAL 384 H -0.04 0.78 0.36 -0.55 8.24 8.79 2dkaA1 VAL 384 HA 0.12 0.14 0.90 -0.75 4.13 4.53 2dkaA1 VAL 384 HB 0.07 0.00 0.22 -0.04 2.12 2.37 2dkaA1 VAL 384 HG13 0.35 0.01 -0.13 -0.04 0.97 1.15 2dkaA1 VAL 384 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 2dkaA1 TYR 385 H -0.12 0.70 0.30 -0.55 8.29 8.62 2dkaA1 TYR 385 HA 0.10 0.31 1.01 -0.75 4.56 5.22 2dkaA1 TYR 385 HB2 0.02 -0.04 -0.08 -0.04 3.06 2.91 2dkaA1 TYR 385 HB3 0.01 0.05 -0.27 -0.04 2.98 2.73 2dkaA1 TYR 385 HD2 -0.06 0.02 -0.24 -0.04 7.15 6.83 2dkaA1 TYR 385 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 2dkaA1 PHE 386 H 0.30 0.46 0.21 -0.55 8.34 8.75 2dkaA1 PHE 386 HA 0.07 0.20 0.91 -0.75 4.62 5.04 2dkaA1 PHE 386 HB2 0.09 0.00 -0.08 -0.04 3.15 3.12 2dkaA1 PHE 386 HB3 0.09 -0.04 -0.14 -0.04 3.06 2.94 2dkaA1 PHE 386 HD2 0.10 -0.07 -0.41 -0.04 7.28 6.86 2dkaA1 PHE 386 HE2 0.25 0.03 -0.26 -0.04 7.38 7.37 2dkaA1 PHE 386 HZ 0.35 -0.00 -0.22 -0.04 7.32 7.41 2dkaA1 GLU 387 H 0.22 0.68 0.28 -0.55 8.60 9.24 2dkaA1 GLU 387 HA 0.17 0.15 0.77 -0.75 4.29 4.63 2dkaA1 GLU 387 HB2 0.17 -0.09 0.13 -0.04 2.09 2.26 2dkaA1 GLU 387 HB3 0.12 -0.06 0.12 -0.04 1.99 2.13 2dkaA1 GLU 387 HG2 0.14 0.07 -0.09 -0.04 2.34 2.42 2dkaA1 GLU 387 HG3 0.12 0.14 -0.10 -0.04 2.34 2.46 2dkaA1 ALA 388 H 0.14 0.21 0.08 -0.55 8.40 8.28 2dkaA1 ALA 388 HA 0.13 -0.09 0.42 -0.75 4.34 4.04 2dkaA1 ALA 388 HB3 0.11 0.06 0.01 -0.04 1.41 1.55 2dkaA1 ASN 389 H 0.09 0.05 -0.27 -0.55 8.53 7.85 2dkaA1 ASN 389 HA 0.07 0.18 0.38 -0.75 4.76 4.64 2dkaA1 ASN 389 HB2 0.05 0.03 0.07 -0.04 2.88 2.99 2dkaA1 ASN 389 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 2dkaA1 ASN 389 HD21 0.08 -0.01 -0.02 -0.04 7.03 7.05 2dkaA1 ASN 389 HD22 0.00 0.09 -0.01 -0.04 7.74 7.78 2dkaA1 GLY 390 H 0.20 0.42 -0.57 -0.55 8.43 7.94 2dkaA1 GLY 390 HA2 0.27 0.07 0.33 -0.51 4.01 4.17 2dkaA1 GLY 390 HA3 0.20 0.24 0.68 -0.51 4.01 4.62 2dkaA1 HIS 391 H 0.26 -0.03 -0.14 -0.55 8.41 7.95 2dkaA1 HIS 391 HA 0.06 0.29 0.87 -0.75 4.63 5.10 2dkaA1 HIS 391 HB2 0.06 -0.03 -0.02 -0.04 3.26 3.23 2dkaA1 HIS 391 HB3 0.06 -0.11 0.07 -0.04 3.20 3.19 2dkaA1 HIS 391 HD2 0.03 -0.07 -0.03 -0.04 6.97 6.86 2dkaA1 HIS 391 HE1 -0.06 0.05 0.08 -0.04 7.75 7.78 2dkaA1 GLY 392 H -0.05 0.26 0.30 -0.55 8.43 8.40 2dkaA1 GLY 392 HA2 -0.58 -0.02 0.34 -0.51 4.01 3.23 2dkaA1 GLY 392 HA3 -1.02 0.18 0.88 -0.51 4.01 3.54 2dkaA1 THR 393 H -1.39 0.58 0.32 -0.55 8.28 7.24 2dkaA1 THR 393 HA -0.34 0.04 0.42 -0.75 4.39 3.76 2dkaA1 THR 393 HB -0.28 -0.10 -0.42 -0.04 4.32 3.49 2dkaA1 THR 393 HG23 -0.30 0.02 -0.41 -0.04 1.22 0.49 2dkaA1 VAL 394 H -0.06 0.26 0.02 -0.55 8.24 7.90 2dkaA1 VAL 394 HA 0.01 0.27 1.02 -0.75 4.13 4.68 2dkaA1 VAL 394 HB 0.14 0.00 -0.04 -0.04 2.12 2.18 2dkaA1 VAL 394 HG13 0.08 0.02 -0.29 -0.04 0.97 0.74 2dkaA1 VAL 394 HG23 0.25 -0.04 -0.22 -0.04 0.95 0.91 2dkaA1 ILE 395 H 0.09 0.62 0.25 -0.55 8.25 8.66 2dkaA1 ILE 395 HA 0.26 0.22 1.00 -0.75 4.18 4.91 2dkaA1 ILE 395 HB 0.17 0.06 -0.01 -0.04 1.89 2.06 2dkaA1 ILE 395 HG12 0.18 0.08 0.05 -0.04 1.49 1.76 2dkaA1 ILE 395 HG13 0.07 -0.03 -0.23 -0.04 1.21 0.98 2dkaA1 ILE 395 HG23 0.29 0.01 -0.19 -0.04 0.93 0.99 2dkaA1 ILE 395 HD13 -0.17 -0.03 -0.24 -0.04 0.88 0.40 2dkaA1 PHE 396 H 0.40 0.23 0.15 -0.55 8.34 8.56 2dkaA1 PHE 396 HA 0.11 0.26 1.11 -0.75 4.62 5.34 2dkaA1 PHE 396 HB2 0.12 -0.01 0.08 -0.04 3.15 3.30 2dkaA1 PHE 396 HB3 0.12 0.02 -0.04 -0.04 3.06 3.12 2dkaA1 PHE 396 HD2 0.11 -0.05 -0.23 -0.04 7.28 7.08 2dkaA1 PHE 396 HE2 0.14 -0.00 -0.18 -0.04 7.38 7.30 2dkaA1 PHE 396 HZ 0.35 -0.01 -0.15 -0.04 7.32 7.48 2dkaA1 ASN 397 H 0.13 0.89 0.36 -0.55 8.53 9.37 2dkaA1 ASN 397 HA 0.09 0.11 0.51 -0.75 4.76 4.72 2dkaA1 ASN 397 HB2 0.06 0.31 0.21 -0.04 2.88 3.41 2dkaA1 ASN 397 HB3 0.09 -0.07 0.32 -0.04 2.79 3.09 2dkaA1 ASN 397 HD21 0.02 -0.06 0.03 -0.04 7.03 6.99 2dkaA1 ASN 397 HD22 0.02 0.20 0.07 -0.04 7.74 7.98 2dkaA1 PRO 398 HA 0.10 0.12 0.41 -0.51 4.44 4.56 2dkaA1 PRO 398 HB2 0.05 -0.05 0.11 -0.04 2.28 2.35 2dkaA1 PRO 398 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 2dkaA1 PRO 398 HG2 0.05 0.03 0.11 -0.04 2.03 2.17 2dkaA1 PRO 398 HG3 0.07 0.12 0.13 -0.04 2.03 2.30 2dkaA1 PRO 398 HD2 0.06 0.05 0.25 -0.04 3.68 3.99 2dkaA1 PRO 398 HD3 0.08 0.24 0.31 -0.04 3.65 4.25 2dkaA1 GLU 399 H 0.06 0.14 -0.13 -0.55 8.60 8.12 2dkaA1 GLU 399 HA 0.05 0.08 0.42 -0.75 4.29 4.09 2dkaA1 ALA 400 H 0.10 0.10 -0.25 -0.55 8.40 7.80 2dkaA1 ALA 400 HA 0.09 0.05 0.44 -0.75 4.34 4.17 2dkaA1 ALA 400 HB3 0.14 0.04 0.14 -0.04 1.41 1.69 2dkaA1 GLU 401 H 0.19 0.62 -0.16 -0.55 8.60 8.70 2dkaA1 GLU 401 HA 0.26 0.03 0.34 -0.75 4.29 4.16 2dkaA1 GLU 401 HB2 0.21 0.02 -0.02 -0.04 2.09 2.26 2dkaA1 GLU 401 HB3 0.12 0.09 0.04 -0.04 1.99 2.21 2dkaA1 GLU 401 HG2 0.12 -0.02 -0.13 -0.04 2.34 2.28 2dkaA1 GLU 401 HG3 0.21 -0.02 0.03 -0.04 2.34 2.52 2dkaA1 LYS 402 H 0.12 0.42 -0.28 -0.55 8.42 8.12 2dkaA1 LYS 402 HA 0.12 0.04 0.42 -0.75 4.32 4.15 2dkaA1 LYS 402 HB2 0.06 0.04 0.11 -0.04 1.87 2.04 2dkaA1 LYS 402 HB3 0.07 0.10 0.14 -0.04 1.79 2.05 2dkaA1 LYS 402 HG2 0.06 -0.01 -0.14 -0.04 1.46 1.34 2dkaA1 LYS 402 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 2dkaA1 LYS 402 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2dkaA1 LYS 402 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.64 2dkaA1 LYS 402 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2dkaA1 LYS 402 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2dkaA1 LYS 403 H 0.11 0.48 -0.12 -0.55 8.42 8.33 2dkaA1 LYS 403 HA 0.09 -0.00 0.36 -0.75 4.32 4.02 2dkaA1 LYS 403 HB2 0.08 0.16 0.17 -0.04 1.87 2.24 2dkaA1 LYS 403 HB3 0.08 -0.04 0.00 -0.04 1.79 1.79 2dkaA1 LYS 403 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 2dkaA1 LYS 403 HG3 0.06 0.18 0.09 -0.04 1.46 1.74 2dkaA1 LYS 403 HD2 0.04 0.00 0.00 -0.04 1.69 1.70 2dkaA1 LYS 403 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 2dkaA1 LYS 403 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 2dkaA1 LYS 403 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 2dkaA1 ILE 404 H 0.14 0.47 -0.28 -0.55 8.25 8.03 2dkaA1 ILE 404 HA 0.01 0.01 0.40 -0.75 4.18 3.84 2dkaA1 ILE 404 HB 0.11 0.12 0.12 -0.04 1.89 2.19 2dkaA1 ILE 404 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 2dkaA1 ILE 404 HG13 0.10 0.14 -0.03 -0.04 1.21 1.38 2dkaA1 ILE 404 HG23 -0.23 -0.01 -0.20 -0.04 0.93 0.45 2dkaA1 ILE 404 HD13 0.30 -0.03 -0.16 -0.04 0.88 0.95 2dkaA1 PHE 405 H 0.31 0.49 -0.12 -0.55 8.34 8.47 2dkaA1 PHE 405 HA 0.03 0.09 0.56 -0.75 4.62 4.55 2dkaA1 PHE 405 HB2 0.02 0.07 0.14 -0.04 3.15 3.34 2dkaA1 PHE 405 HB3 0.01 -0.06 0.04 -0.04 3.06 3.01 2dkaA1 PHE 405 HD2 -0.01 0.16 0.05 -0.04 7.28 7.44 2dkaA1 PHE 405 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.20 2dkaA1 PHE 405 HZ -0.09 0.09 -0.09 -0.04 7.32 7.20 2dkaA1 ASP 406 H 0.16 0.37 -0.33 -0.55 8.40 8.05 2dkaA1 ASP 406 HA 0.09 0.06 0.63 -0.75 4.63 4.66 2dkaA1 ASP 406 HB2 0.08 0.04 0.06 -0.04 2.71 2.86 2dkaA1 ASP 406 HB3 0.05 -0.11 0.07 -0.04 2.70 2.66 2dkaA1 TYR 407 H 0.18 0.22 -0.47 -0.55 8.29 7.67 2dkaA1 TYR 407 HA -0.01 -0.07 0.41 -0.75 4.56 4.13 2dkaA1 TYR 407 HB2 -0.03 0.14 0.14 -0.04 3.06 3.27 2dkaA1 TYR 407 HB3 -0.05 0.15 0.12 -0.04 2.98 3.17 2dkaA1 TYR 407 HD2 -0.04 0.04 -0.29 -0.04 7.15 6.82 2dkaA1 TYR 407 HE2 -0.05 -0.07 -0.16 -0.04 6.85 6.53 2dkaA1 LYS 408 H -0.34 0.12 0.12 -0.55 8.42 7.76 2dkaA1 LYS 408 HA 0.01 0.22 0.87 -0.75 4.32 4.66 2dkaA1 PRO 409 HA 0.02 -0.02 0.41 -0.51 4.44 4.35 2dkaA1 PRO 409 HB2 0.10 -0.00 -0.16 -0.04 2.28 2.18 2dkaA1 PRO 409 HB3 0.33 0.10 -0.24 -0.04 2.02 2.17 2dkaA1 PRO 409 HG2 0.06 0.02 -0.05 -0.04 2.03 2.02 2dkaA1 PRO 409 HG3 0.09 0.02 0.02 -0.04 2.03 2.12 2dkaA1 PRO 409 HD2 0.07 0.13 0.21 -0.04 3.68 4.04 2dkaA1 PRO 409 HD3 0.30 0.27 -0.07 -0.04 3.65 4.11 2dkaA1 ASN 410 H 0.03 -0.02 0.18 -0.55 8.53 8.18 2dkaA1 ASN 410 HA -0.01 0.21 0.74 -0.75 4.76 4.94 2dkaA1 ASN 410 HB2 0.00 -0.14 0.22 -0.04 2.88 2.92 2dkaA1 ASN 410 HB3 -0.01 0.00 0.06 -0.04 2.79 2.81 2dkaA1 ASN 410 HD21 -0.04 0.02 0.02 -0.04 7.03 6.99 2dkaA1 ASN 410 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.68 2dkaA1 ASN 411 H 0.02 -0.00 0.18 -0.55 8.53 8.19 2dkaA1 ASN 411 HA 0.01 0.24 0.73 -0.75 4.76 4.99 2dkaA1 ASN 411 HB2 0.01 -0.09 0.20 -0.04 2.88 2.96 2dkaA1 ASN 411 HB3 0.01 0.10 0.12 -0.04 2.79 2.98 2dkaA1 ASN 411 HD21 0.02 0.26 0.06 -0.04 7.03 7.32 2dkaA1 ASN 411 HD22 0.01 -0.11 0.07 -0.04 7.74 7.67 2dkaA1 ASP 412 H 0.01 0.18 0.19 -0.55 8.40 8.23 2dkaA1 ASP 412 HA 0.02 0.18 0.49 -0.75 4.63 4.56 2dkaA1 ASP 412 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 2dkaA1 ASP 412 HB3 0.01 0.10 0.06 -0.04 2.70 2.83 2dkaA1 ASN 413 H 0.01 0.06 -0.01 -0.55 8.53 8.04 2dkaA1 ASN 413 HA 0.01 0.16 0.49 -0.75 4.76 4.67 2dkaA1 ASN 413 HB2 0.01 -0.10 0.15 -0.04 2.88 2.89 2dkaA1 ASN 413 HB3 0.01 0.14 -0.02 -0.04 2.79 2.88 2dkaA1 ASN 413 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 2dkaA1 ASN 413 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 2dkaA1 GLU 414 H 0.02 -0.04 -0.27 -0.55 8.60 7.77 2dkaA1 GLU 414 HA 0.01 0.35 0.51 -0.75 4.29 4.41 2dkaA1 GLU 414 HB2 0.05 -0.04 0.18 -0.04 2.09 2.24 2dkaA1 GLU 414 HB3 0.08 -0.01 0.12 -0.04 1.99 2.14 2dkaA1 GLU 414 HG2 0.28 0.04 -0.00 -0.04 2.34 2.62 2dkaA1 GLU 414 HG3 0.07 0.20 0.26 -0.04 2.34 2.84 2dkaA1 ALA 415 H 0.03 0.19 -0.32 -0.55 8.40 7.76 2dkaA1 ALA 415 HA 0.05 0.09 0.44 -0.75 4.34 4.16 2dkaA1 ALA 415 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 2dkaA1 LYS 416 H 0.01 0.51 -0.12 -0.55 8.42 8.26 2dkaA1 LYS 416 HA 0.01 0.06 0.46 -0.75 4.32 4.10 2dkaA1 LYS 416 HB2 0.02 0.04 0.20 -0.04 1.87 2.10 2dkaA1 LYS 416 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 2dkaA1 LYS 416 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 2dkaA1 LYS 416 HG3 0.01 0.10 0.10 -0.04 1.46 1.63 2dkaA1 LYS 416 HD2 0.01 -0.11 -0.01 -0.04 1.69 1.54 2dkaA1 LYS 416 HD3 0.02 0.08 0.03 -0.04 1.68 1.76 2dkaA1 LYS 416 HE2 0.01 0.14 0.02 -0.04 2.99 3.12 2dkaA1 LYS 416 HE3 0.00 -0.14 -0.02 -0.04 2.99 2.80 2dkaA1 ALA 417 H -0.01 0.45 -0.20 -0.55 8.40 8.10 2dkaA1 ALA 417 HA -0.05 0.03 0.40 -0.75 4.34 3.97 2dkaA1 ALA 417 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 2dkaA1 ILE 418 H -0.10 0.47 -0.22 -0.55 8.25 7.85 2dkaA1 ILE 418 HA -0.22 0.01 0.41 -0.75 4.18 3.63 2dkaA1 ILE 418 HB -0.33 0.02 0.09 -0.04 1.89 1.64 2dkaA1 ILE 418 HG12 -0.10 0.10 0.01 -0.04 1.49 1.47 2dkaA1 ILE 418 HG13 -0.21 -0.03 -0.00 -0.04 1.21 0.93 2dkaA1 ILE 418 HG23 -0.01 0.05 0.01 -0.04 0.93 0.93 2dkaA1 ILE 418 HD13 -0.53 -0.03 0.03 -0.04 0.88 0.31 2dkaA1 LYS 419 H -0.06 0.46 -0.26 -0.55 8.42 8.01 2dkaA1 LYS 419 HA -0.11 0.02 0.43 -0.75 4.32 3.91 2dkaA1 LYS 419 HB2 -0.02 0.04 0.13 -0.04 1.87 1.97 2dkaA1 LYS 419 HB3 -0.02 0.13 0.17 -0.04 1.79 2.03 2dkaA1 LYS 419 HG2 -0.01 -0.01 -0.25 -0.04 1.46 1.15 2dkaA1 LYS 419 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.36 2dkaA1 LYS 419 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 2dkaA1 LYS 419 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 2dkaA1 LYS 419 HE2 0.02 0.08 -0.06 -0.04 2.99 2.98 2dkaA1 LYS 419 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 2dkaA1 VAL 420 H -0.06 0.54 -0.21 -0.55 8.24 7.96 2dkaA1 VAL 420 HA -0.01 0.02 0.40 -0.75 4.13 3.79 2dkaA1 VAL 420 HB -0.15 0.12 0.14 -0.04 2.12 2.19 2dkaA1 VAL 420 HG13 -0.15 -0.03 -0.12 -0.04 0.97 0.63 2dkaA1 VAL 420 HG23 0.03 0.09 0.05 -0.04 0.95 1.08 2dkaA1 LEU 421 H -0.12 0.54 -0.18 -0.55 8.37 8.07 2dkaA1 LEU 421 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 2dkaA1 LEU 421 HB2 -0.09 0.06 0.06 -0.04 1.64 1.63 2dkaA1 LEU 421 HB3 -0.11 0.12 0.10 -0.04 1.64 1.70 2dkaA1 LEU 421 HG 0.15 -0.02 -0.20 -0.04 1.64 1.53 2dkaA1 LEU 421 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.02 2dkaA1 LEU 421 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.85 2dkaA1 GLN 422 H -0.20 0.68 -0.19 -0.55 8.47 8.22 2dkaA1 GLN 422 HA -0.52 -0.01 0.35 -0.75 4.36 3.42 2dkaA1 GLN 422 HB2 -0.32 0.09 0.18 -0.04 2.15 2.05 2dkaA1 GLN 422 HB3 -0.92 -0.07 -0.02 -0.04 2.02 0.97 2dkaA1 GLN 422 HG2 -1.37 -0.10 -0.16 -0.04 2.40 0.72 2dkaA1 GLN 422 HG3 -0.45 0.20 0.02 -0.04 2.39 2.12 2dkaA1 GLN 422 HE21 -0.08 -0.00 0.02 -0.04 6.97 6.86 2dkaA1 GLN 422 HE22 -0.23 0.42 0.11 -0.04 7.69 7.95 2dkaA1 ASN 423 H -0.07 0.64 -0.12 -0.55 8.53 8.44 2dkaA1 ASN 423 HA 0.02 0.00 0.41 -0.75 4.76 4.43 2dkaA1 ASN 423 HB2 0.01 0.15 0.14 -0.04 2.88 3.14 2dkaA1 ASN 423 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 2dkaA1 ASN 423 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 2dkaA1 ASN 423 HD22 -0.02 0.47 0.04 -0.04 7.74 8.20 2dkaA1 PHE 424 H 0.14 0.55 -0.34 -0.55 8.34 8.14 2dkaA1 PHE 424 HA -0.03 -0.04 0.42 -0.75 4.62 4.22 2dkaA1 PHE 424 HB2 0.13 0.12 0.08 -0.04 3.15 3.44 2dkaA1 PHE 424 HB3 0.09 0.15 0.09 -0.04 3.06 3.35 2dkaA1 PHE 424 HD2 0.14 0.06 -0.12 -0.04 7.28 7.31 2dkaA1 PHE 424 HE2 -0.23 -0.03 -0.10 -0.04 7.38 6.99 2dkaA1 PHE 424 HZ -0.95 -0.08 -0.09 -0.04 7.32 6.16 2dkaA1 SER 425 H -0.08 0.56 -0.21 -0.55 8.46 8.19 2dkaA1 SER 425 HA -0.48 -0.04 0.32 -0.75 4.49 3.53 2dkaA1 SER 425 HB2 -0.94 -0.11 0.07 -0.04 3.95 2.93 2dkaA1 SER 425 HB3 -1.09 0.01 0.09 -0.04 3.93 2.89 2dkaA1 GLN 426 H -0.10 0.22 -0.63 -0.55 8.47 7.41 2dkaA1 GLN 426 HA -0.15 0.11 0.71 -0.75 4.36 4.28 2dkaA1 GLN 426 HB2 -0.04 0.07 0.11 -0.04 2.15 2.24 2dkaA1 GLN 426 HB3 -0.09 -0.06 0.06 -0.04 2.02 1.89 2dkaA1 GLN 426 HG2 0.15 0.25 -0.03 -0.04 2.40 2.73 2dkaA1 GLN 426 HG3 0.09 -0.08 -0.04 -0.04 2.39 2.31 2dkaA1 GLN 426 HE21 -0.13 -0.04 -0.11 -0.04 6.97 6.65 2dkaA1 GLN 426 HE22 0.08 0.01 -0.24 -0.04 7.69 7.49 2dkaA1 LEU 427 H -0.19 0.36 -0.03 -0.55 8.37 7.97 2dkaA1 LEU 427 HA -0.15 0.03 0.53 -0.75 4.35 4.00 2dkaA1 LEU 427 HB2 -0.08 0.03 0.00 -0.04 1.64 1.55 2dkaA1 LEU 427 HB3 -0.28 0.02 0.17 -0.04 1.64 1.52 2dkaA1 LEU 427 HG -0.14 -0.07 -0.27 -0.04 1.64 1.12 2dkaA1 LEU 427 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 2dkaA1 LEU 427 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 2dkaA1 ILE 428 H -0.52 0.62 0.07 -0.55 8.25 7.87 2dkaA1 ILE 428 HA -0.26 -0.11 0.37 -0.75 4.18 3.42 2dkaA1 ILE 428 HB -1.06 0.03 0.05 -0.04 1.89 0.87 2dkaA1 ILE 428 HG12 -0.16 -0.05 -0.04 -0.04 1.49 1.20 2dkaA1 ILE 428 HG13 -0.12 -0.02 -0.07 -0.04 1.21 0.96 2dkaA1 ILE 428 HG23 -0.14 0.05 -0.15 -0.04 0.93 0.65 2dkaA1 ILE 428 HD13 -0.22 -0.02 -0.07 -0.04 0.88 0.53 2dkaA1 ASN 429 H -0.07 -0.03 0.13 -0.55 8.53 8.01 2dkaA1 ASN 429 HA 0.06 0.21 0.57 -0.75 4.76 4.84 2dkaA1 ASN 429 HB2 0.01 -0.06 0.16 -0.04 2.88 2.96 2dkaA1 ASN 429 HB3 0.01 0.03 0.29 -0.04 2.79 3.07 2dkaA1 ASN 429 HD21 0.14 0.03 -0.04 -0.04 7.03 7.13 2dkaA1 ASN 429 HD22 0.11 -0.14 0.00 -0.04 7.74 7.67 2dkaA1 GLN 430 H 0.17 0.39 0.18 -0.55 8.47 8.66 2dkaA1 GLN 430 HA 0.11 0.14 0.34 -0.75 4.36 4.20 2dkaA1 GLN 430 HB2 0.27 0.03 0.10 -0.04 2.15 2.51 2dkaA1 GLN 430 HB3 0.19 -0.08 0.13 -0.04 2.02 2.22 2dkaA1 GLN 430 HG2 0.22 0.18 0.12 -0.04 2.40 2.88 2dkaA1 GLN 430 HG3 0.10 0.28 0.10 -0.04 2.39 2.84 2dkaA1 GLN 430 HE21 -0.07 -0.10 0.04 -0.04 6.97 6.79 2dkaA1 GLN 430 HE22 -0.09 0.64 0.18 -0.04 7.69 8.38 2dkaA1 THR 431 H 0.16 -0.00 -0.36 -0.55 8.28 7.52 2dkaA1 THR 431 HA -0.02 0.16 0.49 -0.75 4.39 4.27 2dkaA1 THR 431 HB 0.08 -0.11 -0.03 -0.04 4.32 4.22 2dkaA1 THR 431 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.13 2dkaA1 VAL 432 H 0.01 0.24 -0.10 -0.55 8.24 7.85 2dkaA1 VAL 432 HA -0.04 0.08 0.47 -0.75 4.13 3.88 2dkaA1 VAL 432 HB -0.27 0.23 -0.30 -0.04 2.12 1.75 2dkaA1 VAL 432 HG13 -0.24 0.00 -0.24 -0.04 0.97 0.45 2dkaA1 VAL 432 HG23 -0.22 -0.02 0.03 -0.04 0.95 0.70 2dkaA1 GLY 433 H -0.04 0.03 0.07 -0.55 8.43 7.94 2dkaA1 GLY 433 HA2 -0.09 0.28 0.42 -0.51 4.01 4.11 2dkaA1 GLY 433 HA3 0.13 -0.13 0.41 -0.51 4.01 3.92 2dkaA1 ASP 434 H 0.02 0.29 0.25 -0.55 8.40 8.41 2dkaA1 ASP 434 HA -0.05 0.14 0.96 -0.75 4.63 4.93 2dkaA1 ASP 434 HB2 0.00 0.21 -0.10 -0.04 2.71 2.79 2dkaA1 ASP 434 HB3 0.00 0.01 0.26 -0.04 2.70 2.93 2dkaA1 ALA 435 H -0.13 0.57 0.03 -0.55 8.40 8.33 2dkaA1 ALA 435 HA 0.00 0.11 0.20 -0.75 4.34 3.90 2dkaA1 ALA 435 HB3 -0.43 -0.02 -0.16 -0.04 1.41 0.76 2dkaA1 ILE 436 H -0.26 0.14 -0.09 -0.55 8.25 7.49 2dkaA1 ILE 436 HA -0.06 0.10 0.43 -0.75 4.18 3.89 2dkaA1 ILE 436 HB -0.02 -0.01 0.07 -0.04 1.89 1.88 2dkaA1 ILE 436 HG12 0.00 0.04 -0.01 -0.04 1.49 1.49 2dkaA1 ILE 436 HG13 -0.43 -0.12 0.04 -0.04 1.21 0.66 2dkaA1 ILE 436 HG23 -0.03 0.04 -0.17 -0.04 0.93 0.74 2dkaA1 ILE 436 HD13 0.05 0.02 -0.05 -0.04 0.88 0.86 2dkaA1 SER 437 H -0.04 0.03 -0.18 -0.55 8.46 7.73 2dkaA1 SER 437 HA -0.09 0.16 0.42 -0.75 4.49 4.23 2dkaA1 SER 437 HB2 -0.08 0.05 0.13 -0.04 3.95 4.01 2dkaA1 SER 437 HB3 -0.02 -0.02 0.21 -0.04 3.93 4.06 2dkaA1 ASP 438 H 0.06 0.57 -0.10 -0.55 8.40 8.38 2dkaA1 ASP 438 HA 0.23 0.05 0.35 -0.75 4.63 4.51 2dkaA1 ASP 438 HB2 0.18 -0.00 0.09 -0.04 2.71 2.94 2dkaA1 ASP 438 HB3 0.31 -0.03 -0.06 -0.04 2.70 2.88 2dkaA1 LEU 439 H 0.12 0.46 -0.29 -0.55 8.37 8.11 2dkaA1 LEU 439 HA 0.17 0.00 0.37 -0.75 4.35 4.14 2dkaA1 LEU 439 HB2 0.32 -0.03 0.06 -0.04 1.64 1.94 2dkaA1 LEU 439 HB3 0.16 0.10 0.12 -0.04 1.64 1.99 2dkaA1 LEU 439 HG 0.07 0.06 -0.29 -0.04 1.64 1.43 2dkaA1 LEU 439 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 2dkaA1 LEU 439 HD23 0.15 -0.03 -0.13 -0.04 0.89 0.85 2dkaA1 LEU 440 H 0.03 0.50 -0.13 -0.55 8.37 8.23 2dkaA1 LEU 440 HA 0.03 0.02 0.38 -0.75 4.35 4.03 2dkaA1 LEU 440 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 2dkaA1 LEU 440 HB3 0.11 0.03 -0.03 -0.04 1.64 1.70 2dkaA1 LEU 440 HG -0.12 0.05 0.01 -0.04 1.64 1.54 2dkaA1 LEU 440 HD13 -0.23 0.00 -0.10 -0.04 0.93 0.56 2dkaA1 LEU 440 HD23 -0.48 -0.01 -0.08 -0.04 0.89 0.28 2dkaA1 ALA 441 H 0.07 0.55 -0.24 -0.55 8.40 8.24 2dkaA1 ALA 441 HA 0.06 0.04 0.32 -0.75 4.34 4.01 2dkaA1 ALA 441 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 2dkaA1 VAL 442 H 0.21 0.60 -0.17 -0.55 8.24 8.34 2dkaA1 VAL 442 HA 0.02 -0.01 0.37 -0.75 4.13 3.75 2dkaA1 VAL 442 HB 0.11 0.11 0.15 -0.04 2.12 2.44 2dkaA1 VAL 442 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 2dkaA1 VAL 442 HG23 0.04 0.05 -0.02 -0.04 0.95 0.98 2dkaA1 LEU 443 H 0.12 0.62 -0.13 -0.55 8.37 8.43 2dkaA1 LEU 443 HA 0.08 -0.02 0.35 -0.75 4.35 4.01 2dkaA1 LEU 443 HB2 0.25 0.10 0.13 -0.04 1.64 2.08 2dkaA1 LEU 443 HB3 0.20 -0.00 -0.04 -0.04 1.64 1.76 2dkaA1 LEU 443 HG 0.08 0.14 0.01 -0.04 1.64 1.83 2dkaA1 LEU 443 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2dkaA1 LEU 443 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2dkaA1 ILE 444 H 0.17 0.68 -0.09 -0.55 8.25 8.46 2dkaA1 ILE 444 HA -0.04 0.06 0.42 -0.75 4.18 3.86 2dkaA1 ILE 444 HB -0.15 0.04 0.09 -0.04 1.89 1.82 2dkaA1 ILE 444 HG12 -0.34 0.00 0.01 -0.04 1.49 1.12 2dkaA1 ILE 444 HG13 -0.13 -0.01 -0.05 -0.04 1.21 0.98 2dkaA1 ILE 444 HG23 -0.09 0.02 -0.07 -0.04 0.93 0.75 2dkaA1 ILE 444 HD13 -0.76 -0.01 -0.00 -0.04 0.88 0.08 2dkaA1 VAL 445 H -0.11 0.57 -0.24 -0.55 8.24 7.91 2dkaA1 VAL 445 HA -0.50 0.05 0.46 -0.75 4.13 3.39 2dkaA1 VAL 445 HB -0.20 0.08 0.15 -0.04 2.12 2.11 2dkaA1 VAL 445 HG13 -0.27 -0.03 -0.21 -0.04 0.97 0.42 2dkaA1 VAL 445 HG23 -1.02 0.00 -0.03 -0.04 0.95 -0.14 2dkaA1 VAL 446 H -0.13 0.69 0.03 -0.55 8.24 8.28 2dkaA1 VAL 446 HA -0.12 -0.01 0.37 -0.75 4.13 3.61 2dkaA1 VAL 446 HB -0.02 0.13 0.06 -0.04 2.12 2.24 2dkaA1 VAL 446 HG13 -0.29 0.00 -0.01 -0.04 0.97 0.63 2dkaA1 VAL 446 HG23 0.03 0.05 0.01 -0.04 0.95 0.99 2dkaA1 HIS 447 H 0.11 0.41 -0.41 -0.55 8.41 7.97 2dkaA1 HIS 447 HA -0.00 0.01 0.46 -0.75 4.63 4.34 2dkaA1 HIS 447 HB2 0.06 0.00 0.12 -0.04 3.26 3.41 2dkaA1 HIS 447 HB3 0.02 0.10 0.17 -0.04 3.20 3.44 2dkaA1 HIS 447 HD2 0.05 -0.05 0.01 -0.04 6.97 6.94 2dkaA1 HIS 447 HE1 -0.37 0.09 0.03 -0.04 7.75 7.46 2dkaA1 TYR 448 H 0.16 0.54 -0.07 -0.55 8.29 8.37 2dkaA1 TYR 448 HA -0.08 0.05 0.42 -0.75 4.56 4.19 2dkaA1 TYR 448 HB2 0.04 0.07 0.13 -0.04 3.06 3.26 2dkaA1 TYR 448 HB3 0.03 0.02 0.17 -0.04 2.98 3.16 2dkaA1 TYR 448 HD2 0.12 0.03 -0.14 -0.04 7.15 7.12 2dkaA1 TYR 448 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 2dkaA1 LEU 449 H 0.10 0.58 -0.14 -0.55 8.37 8.36 2dkaA1 LEU 449 HA -0.01 0.10 0.55 -0.75 4.35 4.24 2dkaA1 LEU 449 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.57 2dkaA1 LEU 449 HB3 0.03 -0.06 0.04 -0.04 1.64 1.60 2dkaA1 LEU 449 HG 0.29 0.10 0.01 -0.04 1.64 2.00 2dkaA1 LEU 449 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.82 2dkaA1 LEU 449 HD23 0.28 0.01 -0.10 -0.04 0.89 1.04 2dkaA1 LYS 450 H -0.10 0.24 -0.78 -0.55 8.42 7.22 2dkaA1 LYS 450 HA -0.11 0.06 0.31 -0.75 4.32 3.83 2dkaA1 LYS 450 HB2 -0.09 0.10 -0.07 -0.04 1.87 1.76 2dkaA1 LYS 450 HB3 -0.09 -0.14 0.15 -0.04 1.79 1.68 2dkaA1 LYS 450 HG2 -0.21 0.04 0.01 -0.04 1.46 1.26 2dkaA1 LYS 450 HG3 -0.21 0.17 -0.25 -0.04 1.46 1.13 2dkaA1 LYS 450 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.43 2dkaA1 LYS 450 HD3 -0.11 -0.10 -0.01 -0.04 1.68 1.42 2dkaA1 LYS 450 HE2 -0.18 0.01 -0.01 -0.04 2.99 2.76 2dkaA1 LYS 450 HE3 -0.21 0.09 -0.01 -0.04 2.99 2.82 2dkaA1 LEU 451 H -0.03 0.64 0.03 -0.55 8.37 8.46 2dkaA1 LEU 451 HA -0.01 0.12 0.91 -0.75 4.35 4.61 2dkaA1 LEU 451 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.56 2dkaA1 LEU 451 HB3 0.04 -0.10 -0.06 -0.04 1.64 1.48 2dkaA1 LEU 451 HG -0.02 0.08 -0.31 -0.04 1.64 1.35 2dkaA1 LEU 451 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.69 2dkaA1 LEU 451 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 2dkaA1 SER 452 H -0.02 0.06 0.16 -0.55 8.46 8.12 2dkaA1 SER 452 HA -0.04 0.25 0.59 -0.75 4.49 4.54 2dkaA1 SER 452 HB2 -0.09 0.07 0.18 -0.04 3.95 4.07 2dkaA1 SER 452 HB3 -0.05 0.13 0.11 -0.04 3.93 4.08 2dkaA1 PRO 453 HA -0.05 0.13 0.39 -0.51 4.44 4.40 2dkaA1 PRO 453 HB2 -1.02 -0.05 -0.08 -0.04 2.28 1.09 2dkaA1 PRO 453 HB3 -0.51 0.03 -0.08 -0.04 2.02 1.42 2dkaA1 PRO 453 HG2 -0.20 0.10 -0.19 -0.04 2.03 1.70 2dkaA1 PRO 453 HG3 -0.09 0.07 0.01 -0.04 2.03 1.97 2dkaA1 PRO 453 HD2 -0.19 0.13 0.23 -0.04 3.68 3.81 2dkaA1 PRO 453 HD3 -0.09 0.22 0.23 -0.04 3.65 3.97 2dkaA1 SER 454 H -0.35 0.16 -0.19 -0.55 8.46 7.53 2dkaA1 SER 454 HA -0.21 0.10 0.39 -0.75 4.49 4.02 2dkaA1 SER 454 HB2 -0.03 0.05 -0.02 -0.04 3.95 3.91 2dkaA1 SER 454 HB3 -0.12 -0.03 0.03 -0.04 3.93 3.77 2dkaA1 ASP 455 H -0.07 0.03 -0.34 -0.55 8.40 7.48 2dkaA1 ASP 455 HA -0.01 0.08 0.34 -0.75 4.63 4.29 2dkaA1 ASP 455 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 2dkaA1 ASP 455 HB3 0.02 0.13 -0.02 -0.04 2.70 2.79 2dkaA1 TRP 456 H 0.15 0.43 -0.27 -0.55 7.97 7.73 2dkaA1 TRP 456 HA -0.09 0.08 0.37 -0.75 4.62 4.22 2dkaA1 TRP 456 HB2 -0.09 0.04 -0.01 -0.04 3.23 3.13 2dkaA1 TRP 456 HB3 -0.14 0.07 0.08 -0.04 3.23 3.21 2dkaA1 TRP 456 HD1 -0.15 -0.02 -0.07 -0.04 7.22 6.94 2dkaA1 TRP 456 HE1 -0.15 0.16 -0.04 -0.04 10.20 10.12 2dkaA1 TRP 456 HE3 -0.10 0.03 -0.08 -0.04 7.59 7.40 2dkaA1 TRP 456 HZ2 -0.20 -0.08 -0.49 -0.04 7.44 6.64 2dkaA1 TRP 456 HZ3 -0.07 -0.01 -0.07 -0.04 7.13 6.94 2dkaA1 TRP 456 HH2 -0.11 -0.04 -0.10 -0.04 7.19 6.90 2dkaA1 ASP 457 H -0.13 0.47 -0.18 -0.55 8.40 8.01 2dkaA1 ASP 457 HA -0.45 -0.01 0.33 -0.75 4.63 3.74 2dkaA1 ASP 457 HB2 -0.12 0.07 0.06 -0.04 2.71 2.69 2dkaA1 ASP 457 HB3 -0.03 0.02 0.02 -0.04 2.70 2.68 2dkaA1 ASN 458 H -0.06 0.36 -0.57 -0.55 8.53 7.71 2dkaA1 ASN 458 HA -0.09 0.06 0.52 -0.75 4.76 4.50 2dkaA1 ASN 458 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 2dkaA1 ASN 458 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 2dkaA1 ASN 458 HD21 -0.01 -0.15 -0.09 -0.04 7.03 6.74 2dkaA1 ASN 458 HD22 -0.02 -0.02 -0.21 -0.04 7.74 7.46 2dkaA1 GLU 459 H -0.10 0.45 -0.35 -0.55 8.60 8.05 2dkaA1 GLU 459 HA 0.01 0.01 0.34 -0.75 4.29 3.90 2dkaA1 GLU 459 HB2 -0.29 -0.03 0.04 -0.04 2.09 1.76 2dkaA1 GLU 459 HB3 -0.28 -0.07 -0.03 -0.04 1.99 1.58 2dkaA1 GLU 459 HG2 0.08 0.23 0.17 -0.04 2.34 2.78 2dkaA1 GLU 459 HG3 0.10 -0.08 0.01 -0.04 2.34 2.32 2dkaA1 TYR 460 H -0.45 0.36 -0.21 -0.55 8.29 7.43 2dkaA1 TYR 460 HA -0.04 0.13 0.46 -0.75 4.56 4.35 2dkaA1 TYR 460 HB2 -0.02 -0.03 -0.01 -0.04 3.06 2.95 2dkaA1 TYR 460 HB3 -0.36 0.09 -0.21 -0.04 2.98 2.46 2dkaA1 TYR 460 HD2 -0.61 0.04 -0.49 -0.04 7.15 6.04 2dkaA1 TYR 460 HE2 -0.06 -0.05 -0.19 -0.04 6.85 6.50 2dkaA1 THR 461 H 0.16 0.18 0.06 -0.55 8.28 8.13 2dkaA1 THR 461 HA -0.04 0.23 1.06 -0.75 4.39 4.88 2dkaA1 THR 461 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 2dkaA1 THR 461 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 2dkaA1 ASP 462 H 0.04 0.16 0.10 -0.55 8.40 8.14 2dkaA1 ASP 462 HA 0.18 -0.15 0.34 -0.75 4.63 4.24 2dkaA1 ASP 462 HB2 0.04 0.02 0.06 -0.04 2.71 2.79 2dkaA1 ASP 462 HB3 0.08 0.17 -0.03 -0.04 2.70 2.88 2dkaA1 LEU 463 H 0.09 -0.13 0.19 -0.55 8.37 7.97 2dkaA1 LEU 463 HA 0.04 0.19 0.62 -0.75 4.35 4.45 2dkaA1 LEU 463 HB2 0.07 -0.21 0.14 -0.04 1.64 1.61 2dkaA1 LEU 463 HB3 0.04 0.32 0.07 -0.04 1.64 2.03 2dkaA1 LEU 463 HG 0.06 -0.15 0.02 -0.04 1.64 1.53 2dkaA1 LEU 463 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2dkaA1 LEU 463 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 2dkaA1 PRO 464 HA -0.01 0.01 0.41 -0.51 4.44 4.33 2dkaA1 PRO 464 HB2 -0.04 0.00 -0.31 -0.04 2.28 1.90 2dkaA1 PRO 464 HB3 -0.03 -0.05 -0.08 -0.04 2.02 1.82 2dkaA1 PRO 464 HG2 -0.01 -0.18 -0.20 -0.04 2.03 1.60 2dkaA1 PRO 464 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2dkaA1 PRO 464 HD2 0.01 0.47 0.19 -0.04 3.68 4.31 2dkaA1 PRO 464 HD3 0.02 0.16 0.26 -0.04 3.65 4.04 2dkaA1 ASN 465 H -0.03 0.20 0.27 -0.55 8.53 8.43 2dkaA1 ASN 465 HA -0.17 0.23 0.99 -0.75 4.76 5.06 2dkaA1 ASN 465 HB2 -0.08 0.02 0.10 -0.04 2.88 2.88 2dkaA1 ASN 465 HB3 0.05 0.04 -0.09 -0.04 2.79 2.75 2dkaA1 ASN 465 HD21 0.06 -0.08 0.03 -0.04 7.03 7.00 2dkaA1 ASN 465 HD22 0.06 0.51 0.03 -0.04 7.74 8.29 2dkaA1 LYS 466 H -0.36 0.77 0.40 -0.55 8.42 8.68 2dkaA1 LYS 466 HA -0.09 0.11 0.83 -0.75 4.32 4.42 2dkaA1 LYS 466 HB2 -0.12 -0.02 -0.27 -0.04 1.87 1.41 2dkaA1 LYS 466 HB3 -0.16 0.00 -0.00 -0.04 1.79 1.58 2dkaA1 LYS 466 HG2 -0.09 0.02 -0.24 -0.04 1.46 1.11 2dkaA1 LYS 466 HG3 -0.08 0.04 0.05 -0.04 1.46 1.42 2dkaA1 LYS 466 HD2 -0.08 -0.04 -0.09 -0.04 1.69 1.43 2dkaA1 LYS 466 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.44 2dkaA1 LYS 466 HE2 -0.06 0.01 -0.09 -0.04 2.99 2.81 2dkaA1 LYS 466 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 2dkaA1 LEU 467 H -0.04 0.25 0.19 -0.55 8.37 8.22 2dkaA1 LEU 467 HA -0.02 0.31 1.13 -0.75 4.35 5.02 2dkaA1 LEU 467 HB2 0.23 -0.04 -0.02 -0.04 1.64 1.77 2dkaA1 LEU 467 HB3 0.05 0.00 0.15 -0.04 1.64 1.80 2dkaA1 LEU 467 HG 0.03 0.03 -0.27 -0.04 1.64 1.39 2dkaA1 LEU 467 HD13 0.24 0.03 -0.12 -0.04 0.93 1.04 2dkaA1 LEU 467 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.79 2dkaA1 VAL 468 H -0.04 0.64 0.34 -0.55 8.24 8.63 2dkaA1 VAL 468 HA -0.04 0.20 1.01 -0.75 4.13 4.55 2dkaA1 VAL 468 HB -0.04 0.03 0.06 -0.04 2.12 2.13 2dkaA1 VAL 468 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 2dkaA1 VAL 468 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.83 2dkaA1 LYS 469 H -0.03 0.22 0.20 -0.55 8.42 8.25 2dkaA1 LYS 469 HA -0.04 0.30 1.04 -0.75 4.32 4.86 2dkaA1 LYS 469 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.73 2dkaA1 LYS 469 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 2dkaA1 LYS 469 HG2 -0.03 -0.00 -0.15 -0.04 1.46 1.24 2dkaA1 LYS 469 HG3 -0.03 0.04 -0.07 -0.04 1.46 1.36 2dkaA1 LYS 469 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 2dkaA1 LYS 469 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2dkaA1 LYS 469 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2dkaA1 LYS 469 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2dkaA1 VAL 470 H -0.06 0.81 0.25 -0.55 8.24 8.69 2dkaA1 VAL 470 HA -0.03 0.25 0.81 -0.75 4.13 4.40 2dkaA1 VAL 470 HB -0.06 0.00 0.01 -0.04 2.12 2.03 2dkaA1 VAL 470 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 2dkaA1 VAL 470 HG23 -0.03 -0.00 -0.23 -0.04 0.95 0.64 2dkaA1 PHE 478 HA 0.02 -0.04 0.28 -0.75 4.62 4.13 2dkaA1 PHE 478 HB2 0.04 -0.08 0.10 -0.04 3.15 3.17 2dkaA1 PHE 478 HB3 0.04 0.00 -0.13 -0.04 3.06 2.93 2dkaA1 PHE 478 HD2 0.03 0.00 0.12 -0.04 7.28 7.39 2dkaA1 PHE 478 HE2 0.02 0.02 0.02 -0.04 7.38 7.40 2dkaA1 PHE 478 HZ 0.01 0.07 0.06 -0.04 7.32 7.42 2dkaA1 LYS 479 H 0.04 0.14 0.20 -0.55 8.42 8.26 2dkaA1 LYS 479 HA 0.08 0.18 1.01 -0.75 4.32 4.83 2dkaA1 LYS 479 HB2 0.02 -0.12 0.17 -0.04 1.87 1.90 2dkaA1 LYS 479 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 2dkaA1 LYS 479 HG2 0.05 0.08 -0.04 -0.04 1.46 1.51 2dkaA1 LYS 479 HG3 0.03 0.04 -0.16 -0.04 1.46 1.33 2dkaA1 LYS 479 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2dkaA1 LYS 479 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 2dkaA1 LYS 479 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2dkaA1 LYS 479 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 2dkaA1 THR 480 H 0.05 0.17 0.20 -0.55 8.28 8.16 2dkaA1 THR 480 HA 0.04 0.22 1.00 -0.75 4.39 4.89 2dkaA1 THR 480 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 2dkaA1 THR 480 HG23 0.11 0.07 -0.15 -0.04 1.22 1.21 2dkaA1 THR 481 H 0.00 0.38 0.17 -0.55 8.28 8.29 2dkaA1 THR 481 HA -0.02 0.11 0.61 -0.75 4.39 4.34 2dkaA1 THR 481 HB -0.00 0.11 -0.15 -0.04 4.32 4.23 2dkaA1 THR 481 HG23 -0.00 0.03 -0.19 -0.04 1.22 1.02 2dkaA1 ASN 482 H -0.03 0.19 0.14 -0.55 8.53 8.28 2dkaA1 ASN 482 HA -0.03 0.09 0.36 -0.75 4.76 4.42 2dkaA1 ASN 482 HB2 -0.02 0.01 -0.07 -0.04 2.88 2.77 2dkaA1 ASN 482 HB3 -0.03 0.11 0.03 -0.04 2.79 2.86 2dkaA1 ASN 482 HD21 -0.02 0.04 0.01 -0.04 7.03 7.01 2dkaA1 ASN 482 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2dkaA1 ALA 483 H -0.06 0.09 -0.04 -0.55 8.40 7.84 2dkaA1 ALA 483 HA -0.10 0.00 0.15 -0.75 4.34 3.64 2dkaA1 ALA 483 HB3 -0.09 0.11 -0.21 -0.04 1.41 1.17 2dkaA1 GLU 484 H -0.07 -0.04 -0.59 -0.55 8.60 7.35 2dkaA1 GLU 484 HA -0.03 -0.05 0.14 -0.75 4.29 3.60 2dkaA1 GLU 484 HB2 -0.12 0.13 -0.02 -0.04 2.09 2.04 2dkaA1 GLU 484 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 2dkaA1 GLU 484 HG2 -0.02 0.06 -0.06 -0.04 2.34 2.27 2dkaA1 GLU 484 HG3 -0.08 -0.14 -0.32 -0.04 2.34 1.76 2dkaA1 ARG 485 H -0.11 0.37 -0.51 -0.55 8.46 7.66 2dkaA1 ARG 485 HA -0.27 0.15 0.63 -0.75 4.34 4.10 2dkaA1 ARG 485 HB2 -0.11 0.13 0.10 -0.04 1.90 1.99 2dkaA1 ARG 485 HB3 -0.14 -0.03 0.06 -0.04 1.80 1.65 2dkaA1 ARG 485 HG2 -0.51 -0.08 -0.12 -0.04 1.67 0.93 2dkaA1 ARG 485 HG3 -0.27 0.17 -0.24 -0.04 1.67 1.29 2dkaA1 ARG 485 HD2 -0.14 -0.02 -0.04 -0.04 3.22 2.97 2dkaA1 ARG 485 HD3 -0.19 -0.09 -0.10 -0.04 3.22 2.80 2dkaA1 LEU 487 HA 0.07 0.03 0.28 -0.75 4.35 3.98 2dkaA1 LEU 487 HB2 0.07 -0.15 0.01 -0.04 1.64 1.53 2dkaA1 LEU 487 HB3 0.04 0.08 -0.18 -0.04 1.64 1.54 2dkaA1 LEU 487 HG 0.19 -0.00 -0.08 -0.04 1.64 1.70 2dkaA1 LEU 487 HD13 0.24 -0.02 -0.15 -0.04 0.93 0.96 2dkaA1 LEU 487 HD23 0.15 -0.00 -0.05 -0.04 0.89 0.95 2dkaA1 VAL 488 H 0.03 0.62 0.25 -0.55 8.24 8.59 2dkaA1 VAL 488 HA 0.01 0.18 0.79 -0.75 4.13 4.36 2dkaA1 VAL 488 HB 0.01 0.04 0.01 -0.04 2.12 2.14 2dkaA1 VAL 488 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 2dkaA1 VAL 488 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.67 2dkaA1 PRO 490 HA -0.12 -0.12 0.22 -0.51 4.44 3.91 2dkaA1 PRO 490 HB2 -0.12 0.03 0.01 -0.04 2.28 2.16 2dkaA1 PRO 490 HB3 -0.25 0.02 0.12 -0.04 2.02 1.87 2dkaA1 PRO 490 HG2 -0.12 -0.10 0.06 -0.04 2.03 1.82 2dkaA1 PRO 490 HG3 -0.38 0.07 0.04 -0.04 2.03 1.72 2dkaA1 PRO 490 HD2 -0.29 -0.03 0.07 -0.04 3.68 3.38 2dkaA1 PRO 490 HD3 -0.88 0.09 0.14 -0.04 3.65 2.96 2dkaA1 LYS 491 H -0.05 0.06 0.11 -0.55 8.42 7.98 2dkaA1 LYS 491 HA -0.02 0.22 0.58 -0.75 4.32 4.35 2dkaA1 GLY 492 H -0.00 0.17 0.21 -0.55 8.43 8.26 2dkaA1 GLY 492 HA2 0.00 -0.03 0.41 -0.51 4.01 3.88 2dkaA1 GLY 492 HA3 -0.00 0.17 0.53 -0.51 4.01 4.20 2dkaA1 MET 493 H -0.01 0.45 -0.60 -0.55 8.47 7.76 2dkaA1 MET 493 HA 0.02 0.06 0.37 -0.75 4.52 4.21 2dkaA1 MET 493 HB2 -0.01 0.05 -0.00 -0.04 2.15 2.14 2dkaA1 MET 493 HB3 0.02 0.12 0.01 -0.04 2.03 2.14 2dkaA1 MET 493 HG2 0.07 -0.04 -0.18 -0.04 2.63 2.44 2dkaA1 MET 493 HG3 0.05 -0.03 0.02 -0.04 2.56 2.56 2dkaA1 MET 493 HE3 0.04 0.02 -0.07 -0.04 2.10 2.05 2dkaA1 GLN 494 H 0.02 0.20 -0.14 -0.55 8.47 8.01 2dkaA1 GLN 494 HA 0.05 0.11 0.46 -0.75 4.36 4.23 2dkaA1 GLN 494 HB2 0.04 0.27 0.17 -0.04 2.15 2.59 2dkaA1 GLN 494 HB3 0.02 -0.11 0.08 -0.04 2.02 1.98 2dkaA1 GLN 494 HG2 0.03 0.03 -0.08 -0.04 2.40 2.34 2dkaA1 GLN 494 HG3 0.03 -0.12 -0.22 -0.04 2.39 2.05 2dkaA1 GLN 494 HE21 0.07 0.15 0.16 -0.04 6.97 7.31 2dkaA1 GLN 494 HE22 0.04 -0.11 0.02 -0.04 7.69 7.61 2dkaA1 ASP 495 H 0.02 0.12 -0.24 -0.55 8.40 7.75 2dkaA1 ASP 495 HA 0.02 0.05 0.43 -0.75 4.63 4.39 2dkaA1 ASP 495 HB2 0.01 0.15 0.10 -0.04 2.71 2.93 2dkaA1 ASP 495 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 2dkaA1 GLU 496 H 0.02 0.34 -0.36 -0.55 8.60 8.06 2dkaA1 GLU 496 HA 0.02 0.02 0.46 -0.75 4.29 4.04 2dkaA1 GLU 496 HB2 0.03 0.22 0.17 -0.04 2.09 2.48 2dkaA1 GLU 496 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 2dkaA1 GLU 496 HG2 0.02 -0.07 0.01 -0.04 2.34 2.25 2dkaA1 GLU 496 HG3 0.02 0.30 0.08 -0.04 2.34 2.70 2dkaA1 ILE 497 H 0.04 0.47 -0.05 -0.55 8.25 8.16 2dkaA1 ILE 497 HA 0.05 0.00 0.41 -0.75 4.18 3.89 2dkaA1 ILE 497 HB 0.06 0.15 0.23 -0.04 1.89 2.28 2dkaA1 ILE 497 HG12 0.05 -0.06 0.00 -0.04 1.49 1.45 2dkaA1 ILE 497 HG13 0.06 0.21 0.09 -0.04 1.21 1.52 2dkaA1 ILE 497 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 2dkaA1 ILE 497 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.86 2dkaA1 ASP 498 H 0.04 0.64 -0.06 -0.55 8.40 8.48 2dkaA1 ASP 498 HA 0.05 0.02 0.38 -0.75 4.63 4.32 2dkaA1 ASP 498 HB2 0.03 0.09 0.16 -0.04 2.71 2.94 2dkaA1 ASP 498 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 2dkaA1 LYS 499 H 0.03 0.43 -0.36 -0.55 8.42 7.97 2dkaA1 LYS 499 HA 0.02 0.00 0.43 -0.75 4.32 4.01 2dkaA1 LEU 500 H 0.05 0.54 -0.08 -0.55 8.37 8.34 2dkaA1 LEU 500 HA 0.07 -0.01 0.41 -0.75 4.35 4.07 2dkaA1 LEU 500 HB2 0.07 0.11 0.16 -0.04 1.64 1.94 2dkaA1 LEU 500 HB3 0.12 -0.08 -0.01 -0.04 1.64 1.63 2dkaA1 LEU 500 HG 0.04 0.21 0.06 -0.04 1.64 1.91 2dkaA1 LEU 500 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.69 2dkaA1 LEU 500 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 2dkaA1 VAL 501 H 0.08 0.74 -0.11 -0.55 8.24 8.40 2dkaA1 VAL 501 HA 0.18 -0.04 0.38 -0.75 4.13 3.89 2dkaA1 VAL 501 HB 0.07 0.11 0.11 -0.04 2.12 2.37 2dkaA1 VAL 501 HG13 0.08 -0.07 -0.36 -0.04 0.97 0.58 2dkaA1 VAL 501 HG23 0.07 0.02 -0.02 -0.04 0.95 0.98 2dkaA1 ALA 502 H 0.05 0.52 -0.18 -0.55 8.40 8.23 2dkaA1 ALA 502 HA 0.04 0.01 0.35 -0.75 4.34 3.98 2dkaA1 ALA 502 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2dkaA1 GLN 503 H -0.02 0.33 -0.72 -0.55 8.47 7.52 2dkaA1 GLN 503 HA -0.18 0.01 0.45 -0.75 4.36 3.89 2dkaA1 GLN 503 HB2 -0.75 0.13 0.07 -0.04 2.15 1.56 2dkaA1 GLN 503 HB3 -0.57 -0.13 0.08 -0.04 2.02 1.35 2dkaA1 GLN 503 HG2 -0.13 -0.09 0.01 -0.04 2.40 2.16 2dkaA1 GLN 503 HG3 -0.07 0.27 0.11 -0.04 2.39 2.66 2dkaA1 GLN 503 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.82 2dkaA1 GLN 503 HE22 -0.07 -0.03 -0.01 -0.04 7.69 7.54 2dkaA1 TYR 504 H 0.13 0.58 -0.11 -0.55 8.29 8.33 2dkaA1 TYR 504 HA 0.00 0.20 1.08 -0.75 4.56 5.09 2dkaA1 TYR 504 HB2 0.00 -0.00 0.06 -0.04 3.06 3.08 2dkaA1 TYR 504 HB3 0.00 -0.12 0.09 -0.04 2.98 2.90 2dkaA1 TYR 504 HD2 -0.00 0.03 0.05 -0.04 7.15 7.19 2dkaA1 TYR 504 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2dkaA1 PRO 505 HA 0.05 0.11 0.55 -0.51 4.44 4.64 2dkaA1 PRO 505 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 2dkaA1 PRO 505 HB3 0.03 0.07 0.13 -0.04 2.02 2.22 2dkaA1 PRO 505 HG2 0.07 -0.12 0.18 -0.04 2.03 2.12 2dkaA1 PRO 505 HG3 0.05 0.06 0.12 -0.04 2.03 2.21 2dkaA1 PRO 505 HD2 0.13 0.02 0.31 -0.04 3.68 4.10 2dkaA1 PRO 505 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 2dkaA1 ASN 506 H 0.05 0.19 0.20 -0.55 8.53 8.42 2dkaA1 ASN 506 HA 0.05 0.03 0.30 -0.75 4.76 4.38 2dkaA1 ASN 506 HB2 0.05 0.13 0.01 -0.04 2.88 3.02 2dkaA1 ASN 506 HB3 0.04 -0.03 0.03 -0.04 2.79 2.80 2dkaA1 ASN 506 HD21 0.04 0.02 -0.06 -0.04 7.03 6.98 2dkaA1 ASN 506 HD22 0.04 -0.02 -0.10 -0.04 7.74 7.62 2dkaA1 GLY 507 H 0.09 0.26 -0.56 -0.55 8.43 7.67 2dkaA1 GLY 507 HA2 0.04 0.17 0.58 -0.51 4.01 4.29 2dkaA1 GLY 507 HA3 0.11 0.16 0.34 -0.51 4.01 4.11 2dkaA1 ARG 508 H 0.03 0.41 0.34 -0.55 8.46 8.69 2dkaA1 ARG 508 HA 0.09 0.06 0.58 -0.75 4.34 4.31 2dkaA1 ARG 508 HB2 0.09 0.11 -0.24 -0.04 1.90 1.82 2dkaA1 ARG 508 HB3 0.16 -0.08 0.04 -0.04 1.80 1.88 2dkaA1 ARG 508 HG2 0.21 -0.00 -0.17 -0.04 1.67 1.67 2dkaA1 ARG 508 HG3 0.10 0.02 0.06 -0.04 1.67 1.81 2dkaA1 ARG 508 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.17 2dkaA1 ARG 508 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.19 2dkaA1 SER 509 H 0.13 0.30 0.19 -0.55 8.46 8.53 2dkaA1 SER 509 HA 0.11 0.26 0.84 -0.75 4.49 4.95 2dkaA1 SER 509 HB2 -0.02 -0.07 -0.12 -0.04 3.95 3.70 2dkaA1 SER 509 HB3 0.04 -0.06 0.02 -0.04 3.93 3.89 2dkaA1 PHE 510 H -0.16 0.43 0.34 -0.55 8.34 8.39 2dkaA1 PHE 510 HA 0.03 0.15 0.70 -0.75 4.62 4.74 2dkaA1 PHE 510 HB2 -0.02 0.12 0.12 -0.04 3.15 3.33 2dkaA1 PHE 510 HB3 -0.01 0.06 -0.12 -0.04 3.06 2.95 2dkaA1 PHE 510 HD2 -0.04 0.06 -0.27 -0.04 7.28 6.99 2dkaA1 PHE 510 HE2 -0.60 0.07 -0.19 -0.04 7.38 6.61 2dkaA1 PHE 510 HZ -1.96 -0.17 -0.32 -0.04 7.32 4.83 2dkaA1 VAL 511 H 0.19 0.28 0.13 -0.55 8.24 8.29 2dkaA1 VAL 511 HA -0.06 0.36 1.09 -0.75 4.13 4.77 2dkaA1 VAL 511 HB 0.14 -0.01 -0.00 -0.04 2.12 2.21 2dkaA1 VAL 511 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.65 2dkaA1 VAL 511 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 2dkaA1 ARG 512 H 0.01 0.48 0.26 -0.55 8.46 8.66 2dkaA1 ARG 512 HA 0.11 0.09 0.55 -0.75 4.34 4.34 2dkaA1 ARG 512 HB2 0.14 -0.01 0.08 -0.04 1.90 2.08 2dkaA1 ARG 512 HB3 0.21 0.17 -0.10 -0.04 1.80 2.04 2dkaA1 ARG 512 HG2 0.29 0.01 -0.09 -0.04 1.67 1.85 2dkaA1 ARG 512 HG3 0.24 0.01 -0.10 -0.04 1.67 1.77 2dkaA1 ARG 512 HD2 0.26 0.12 -0.05 -0.04 3.22 3.51 2dkaA1 ARG 512 HD3 0.58 -0.11 -0.06 -0.04 3.22 3.59 2dkaA1 ALA 513 H 0.06 0.16 0.12 -0.55 8.40 8.19 2dkaA1 ALA 513 HA -0.13 0.09 0.50 -0.75 4.34 4.06 2dkaA1 ALA 513 HB3 0.05 0.04 0.16 -0.04 1.41 1.61 2dkaA1 SER 514 H -0.03 0.62 0.19 -0.55 8.46 8.69 2dkaA1 SER 514 HA 0.03 0.05 0.36 -0.75 4.49 4.18 2dkaA1 ALA 519 HA -0.05 0.19 0.30 -0.75 4.34 4.03 2dkaA1 ALA 519 HB3 -0.03 -0.05 0.08 -0.04 1.41 1.37 2dkaA1 VAL 520 H -0.12 0.63 0.22 -0.55 8.24 8.42 2dkaA1 VAL 520 HA -0.15 0.10 0.99 -0.75 4.13 4.32 2dkaA1 VAL 520 HB -0.37 -0.00 -0.21 -0.04 2.12 1.49 2dkaA1 VAL 520 HG13 -0.95 0.01 -0.32 -0.04 0.97 -0.34 2dkaA1 VAL 520 HG23 -0.24 0.02 -0.16 -0.04 0.95 0.53 2dkaA1 ARG 521 H -0.04 0.70 0.28 -0.55 8.46 8.85 2dkaA1 ARG 521 HA -0.03 0.27 1.08 -0.75 4.34 4.90 2dkaA1 ARG 521 HB2 0.14 0.00 0.12 -0.04 1.90 2.12 2dkaA1 ARG 521 HB3 0.10 -0.01 -0.01 -0.04 1.80 1.84 2dkaA1 ARG 521 HG2 -0.00 0.02 -0.10 -0.04 1.67 1.55 2dkaA1 ARG 521 HG3 0.01 -0.00 -0.13 -0.04 1.67 1.51 2dkaA1 ARG 521 HD2 0.09 -0.00 -0.06 -0.04 3.22 3.21 2dkaA1 ARG 521 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 2dkaA1 VAL 522 H -0.05 0.67 0.30 -0.55 8.24 8.62 2dkaA1 VAL 522 HA -0.14 0.27 1.06 -0.75 4.13 4.57 2dkaA1 VAL 522 HB -0.07 -0.07 0.11 -0.04 2.12 2.05 2dkaA1 VAL 522 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.66 2dkaA1 VAL 522 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 2dkaA1 TYR 523 H -0.38 0.57 0.32 -0.55 8.29 8.25 2dkaA1 TYR 523 HA -0.15 0.22 1.12 -0.75 4.56 5.00 2dkaA1 TYR 523 HB2 -0.33 -0.08 0.00 -0.04 3.06 2.61 2dkaA1 TYR 523 HB3 -1.32 0.01 0.11 -0.04 2.98 1.74 2dkaA1 TYR 523 HD2 0.06 -0.06 -0.18 -0.04 7.15 6.93 2dkaA1 TYR 523 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.74 2dkaA1 ALA 524 H -0.94 0.47 0.40 -0.55 8.40 7.78 2dkaA1 ALA 524 HA -0.26 0.34 0.96 -0.75 4.34 4.63 2dkaA1 ALA 524 HB3 -0.22 -0.00 -0.07 -0.04 1.41 1.08 2dkaA1 GLU 525 H -0.13 0.58 0.42 -0.55 8.60 8.93 2dkaA1 GLU 525 HA -0.15 0.22 0.88 -0.75 4.29 4.49 2dkaA1 GLU 525 HB2 0.05 0.04 0.10 -0.04 2.09 2.23 2dkaA1 GLU 525 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.90 2dkaA1 GLU 525 HG2 0.18 0.10 0.11 -0.04 2.34 2.69 2dkaA1 GLU 525 HG3 0.08 0.19 -0.07 -0.04 2.34 2.50 2dkaA1 ALA 526 H -0.04 0.61 0.18 -0.55 8.40 8.60 2dkaA1 ALA 526 HA 0.01 0.26 0.24 -0.75 4.34 4.09 2dkaA1 ALA 526 HB3 -0.09 -0.02 -0.16 -0.04 1.41 1.09 2dkaA1 ASP 527 H 0.04 0.33 0.15 -0.55 8.40 8.37 2dkaA1 ASP 527 HA 0.03 0.09 0.47 -0.75 4.63 4.47 2dkaA1 ASP 527 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 2dkaA1 ASP 527 HB3 0.04 0.10 0.07 -0.04 2.70 2.88 2dkaA1 THR 528 H 0.01 0.05 0.00 -0.55 8.28 7.79 2dkaA1 THR 528 HA 0.00 0.36 1.08 -0.75 4.39 5.08 2dkaA1 THR 528 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 2dkaA1 THR 528 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 2dkaA1 GLN 529 H -0.01 0.23 0.18 -0.55 8.47 8.32 2dkaA1 GLN 529 HA -0.04 0.12 0.39 -0.75 4.36 4.07 2dkaA1 GLN 529 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 2dkaA1 GLN 529 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 2dkaA1 GLN 529 HG2 -0.03 0.05 0.00 -0.04 2.40 2.38 2dkaA1 GLN 529 HG3 -0.04 -0.02 -0.15 -0.04 2.39 2.14 2dkaA1 GLN 529 HE21 -0.05 0.10 0.01 -0.04 6.97 6.98 2dkaA1 GLN 529 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.59 2dkaA1 ASN 530 H -0.02 0.10 -0.09 -0.55 8.53 7.97 2dkaA1 ASN 530 HA -0.03 0.13 0.42 -0.75 4.76 4.53 2dkaA1 ASN 530 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2dkaA1 ASN 530 HB3 0.01 0.07 -0.00 -0.04 2.79 2.82 2dkaA1 ASN 530 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 2dkaA1 ASN 530 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 2dkaA1 ASN 531 H -0.02 0.04 -0.32 -0.55 8.53 7.69 2dkaA1 ASN 531 HA -0.07 0.11 0.42 -0.75 4.76 4.47 2dkaA1 ASN 531 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.84 2dkaA1 ASN 531 HB3 -0.15 0.09 -0.01 -0.04 2.79 2.68 2dkaA1 ASN 531 HD21 0.20 0.06 -0.01 -0.04 7.03 7.24 2dkaA1 ASN 531 HD22 0.33 0.01 -0.02 -0.04 7.74 8.02 2dkaA1 VAL 532 H -0.12 0.41 -0.27 -0.55 8.24 7.71 2dkaA1 VAL 532 HA -0.25 0.09 0.30 -0.75 4.13 3.51 2dkaA1 VAL 532 HB -0.12 0.06 -0.17 -0.04 2.12 1.85 2dkaA1 VAL 532 HG13 -0.09 0.04 -0.18 -0.04 0.97 0.69 2dkaA1 VAL 532 HG23 -0.18 -0.03 -0.36 -0.04 0.95 0.34 2dkaA1 GLU 533 H -0.10 0.42 -0.28 -0.55 8.60 8.09 2dkaA1 GLU 533 HA -0.09 0.05 0.36 -0.75 4.29 3.85 2dkaA1 GLU 533 HB2 -0.06 0.13 0.17 -0.04 2.09 2.29 2dkaA1 GLU 533 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 2dkaA1 GLU 533 HG2 -0.06 0.19 0.08 -0.04 2.34 2.50 2dkaA1 GLU 533 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.15 2dkaA1 GLU 534 H -0.11 0.43 -0.21 -0.55 8.60 8.17 2dkaA1 GLU 534 HA -0.03 0.03 0.41 -0.75 4.29 3.94 2dkaA1 GLU 534 HB2 0.01 0.05 0.11 -0.04 2.09 2.21 2dkaA1 GLU 534 HB3 -0.09 0.09 0.12 -0.04 1.99 2.07 2dkaA1 GLU 534 HG2 0.15 0.01 -0.15 -0.04 2.34 2.32 2dkaA1 GLU 534 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 2dkaA1 LEU 535 H -0.35 0.61 -0.17 -0.55 8.37 7.92 2dkaA1 LEU 535 HA -0.12 0.03 0.35 -0.75 4.35 3.86 2dkaA1 LEU 535 HB2 -0.76 0.06 0.07 -0.04 1.64 0.97 2dkaA1 LEU 535 HB3 -0.32 0.01 0.08 -0.04 1.64 1.37 2dkaA1 LEU 535 HG -0.12 -0.01 -0.26 -0.04 1.64 1.20 2dkaA1 LEU 535 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 2dkaA1 LEU 535 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.63 2dkaA1 SER 536 H -0.15 0.66 -0.30 -0.55 8.46 8.12 2dkaA1 SER 536 HA -0.11 0.02 0.30 -0.75 4.49 3.95 2dkaA1 SER 536 HB2 -0.14 0.05 0.04 -0.04 3.95 3.85 2dkaA1 SER 536 HB3 -0.10 0.09 0.08 -0.04 3.93 3.95 2dkaA1 LYS 537 H -0.06 0.45 -0.31 -0.55 8.42 7.95 2dkaA1 LYS 537 HA -0.03 0.01 0.40 -0.75 4.32 3.94 2dkaA1 ALA 538 H -0.01 0.67 -0.06 -0.55 8.40 8.44 2dkaA1 ALA 538 HA 0.02 -0.00 0.36 -0.75 4.34 3.95 2dkaA1 ALA 538 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 2dkaA1 VAL 539 H -0.02 0.59 -0.21 -0.55 8.24 8.05 2dkaA1 VAL 539 HA 0.02 0.04 0.42 -0.75 4.13 3.85 2dkaA1 VAL 539 HB -0.04 0.08 0.04 -0.04 2.12 2.16 2dkaA1 VAL 539 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 2dkaA1 VAL 539 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 2dkaA1 SER 540 H -0.02 0.61 -0.18 -0.55 8.46 8.32 2dkaA1 SER 540 HA -0.01 -0.02 0.33 -0.75 4.49 4.03 2dkaA1 SER 540 HB2 -0.02 0.11 0.14 -0.04 3.95 4.14 2dkaA1 SER 540 HB3 -0.02 -0.10 -0.01 -0.04 3.93 3.76 2dkaA1 GLU 541 H 0.00 0.52 -0.43 -0.55 8.60 8.14 2dkaA1 GLU 541 HA 0.01 -0.06 0.36 -0.75 4.29 3.85 2dkaA1 GLU 541 HB2 0.01 -0.04 0.07 -0.04 2.09 2.08 2dkaA1 GLU 541 HB3 0.01 0.31 0.14 -0.04 1.99 2.41 2dkaA1 GLU 541 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.22 2dkaA1 GLU 541 HG3 0.02 0.03 -0.30 -0.04 2.34 2.05 2dkaA1 LEU 542 H 0.03 0.41 -0.40 -0.55 8.37 7.86 2dkaA1 LEU 542 HA 0.03 0.00 0.39 -0.75 4.35 4.02 2dkaA1 LEU 542 HB2 0.05 0.22 0.11 -0.04 1.64 1.99 2dkaA1 LEU 542 HB3 0.06 -0.08 0.02 -0.04 1.64 1.59 2dkaA1 LEU 542 HG 0.03 0.17 0.09 -0.04 1.64 1.89 2dkaA1 LEU 542 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2dkaA1 LEU 542 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2dkaA1 VAL 543 H 0.05 0.29 -0.29 -0.55 8.24 7.74 2dkaA1 VAL 543 HA 0.11 0.24 1.08 -0.75 4.13 4.81 2dkaA1 VAL 543 HB 0.15 -0.02 0.05 -0.04 2.12 2.27 2dkaA1 VAL 543 HG13 0.27 -0.01 -0.19 -0.04 0.97 1.00 2dkaA1 VAL 543 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 2dkaA1 LYS 544 H 0.03 0.53 0.01 -0.55 8.42 8.43 2dkaA1 LYS 544 HA 0.02 0.02 0.23 -0.75 4.32 3.82 2dkaA1 LYS 544 HB2 0.00 -0.07 0.05 -0.04 1.87 1.82 2dkaA1 LYS 544 HB3 0.00 0.10 0.03 -0.04 1.79 1.89 2dkaA1 LYS 544 HG2 0.01 0.15 0.05 -0.04 1.46 1.63 2dkaA1 LYS 544 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2dkaA1 LYS 544 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 2dkaA1 LYS 544 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.55 2dkaA1 LYS 544 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2dkaA1 LYS 544 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94