============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 4 0.840 34.230 16.481 3.950 -99.200 -91.000 PHE 48 1.000 41.575 17.354 22.722 -99.200 -91.000 PHE 54 1.000 41.604 7.580 20.793 -99.200 -91.000 TYR 71 0.840 30.039 15.833 7.388 -99.200 -91.000 PHE 113 1.000 20.608 31.524 37.198 -99.200 -91.000 HIS 123 0.900 8.192 32.385 48.331 -99.200 -91.000 PHE 147 1.000 19.160 8.643 48.249 -99.200 -91.000 TYR 164 0.840 -2.576 14.527 42.425 -99.200 -91.000 PHE 185 1.000 6.771 8.672 34.803 -99.200 -91.000 TYR 218 0.840 16.616 18.441 24.768 -99.200 -91.000 PHE 226 1.000 9.540 24.841 29.700 -99.200 -91.000 HIS 232 0.900 8.287 29.999 40.413 -99.200 -91.000 TYR 243 0.840 24.712 12.133 34.319 -99.200 -91.000 TYR 263 0.840 29.682 3.196 39.677 -99.200 -91.000 PHE 268 1.000 32.458 8.409 42.427 -99.200 -91.000 HIS 283 0.900 11.654 33.891 42.749 -99.200 -91.000 PHE 291 1.000 11.218 15.526 44.918 -99.200 -91.000 TYR 292 0.840 18.827 16.002 40.506 -99.200 -91.000 HIS 316 0.900 18.800 11.772 52.198 -99.200 -91.000 HIS 328 0.900 2.897 3.369 55.437 -99.200 -91.000 TYR 329 0.840 2.572 0.425 48.144 -99.200 -91.000 HIS 350 0.900 4.297 22.280 59.107 -99.200 -91.000 TYR 351 0.840 11.166 21.350 63.607 -99.200 -91.000 PHE 357 1.000 2.823 11.801 61.838 -99.200 -91.000 PHE 364 1.000 2.397 1.189 67.255 -99.200 -91.000 TYR 376 0.840 2.148 -0.668 76.696 -99.200 -91.000 TRP 391 1.040 -0.322 2.580 64.069 -99.200 -91.000 TRP6 391 1.020 1.871 3.162 63.411 -99.200 -91.000 PHE 397 1.000 -0.604 13.770 57.967 -99.200 -91.000 PHE 403 1.000 -5.587 7.382 39.910 -99.200 -91.000 TRP 408 1.040 0.879 24.569 53.028 -99.200 -91.000 TRP6 408 1.020 2.851 23.556 53.852 -99.200 -91.000 PHE 419 1.000 0.868 14.742 66.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dpyA1 VAL 25 HA 0.03 -0.08 0.20 -0.75 4.13 3.53 2dpyA1 VAL 25 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2dpyA1 VAL 25 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2dpyA1 VAL 25 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2dpyA1 ARG 26 H 0.12 0.16 0.15 -0.55 8.46 8.33 2dpyA1 ARG 26 HA -0.05 0.18 0.71 -0.75 4.34 4.43 2dpyA1 ARG 26 HB2 -0.37 -0.05 -0.11 -0.04 1.90 1.33 2dpyA1 ARG 26 HB3 -0.31 -0.07 0.04 -0.04 1.80 1.42 2dpyA1 ARG 26 HG2 -0.21 0.04 -0.04 -0.04 1.67 1.42 2dpyA1 ARG 26 HG3 -0.15 0.08 -0.76 -0.04 1.67 0.80 2dpyA1 ARG 26 HD2 -0.48 -0.04 -0.15 -0.04 3.22 2.51 2dpyA1 ARG 26 HD3 -1.01 -0.04 -0.11 -0.04 3.22 2.02 2dpyA1 ARG 27 H -0.07 0.20 0.11 -0.55 8.46 8.14 2dpyA1 ARG 27 HA 0.08 0.14 0.92 -0.75 4.34 4.72 2dpyA1 ARG 27 HB2 -0.01 -0.06 0.23 -0.04 1.90 2.02 2dpyA1 ARG 27 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 2dpyA1 ARG 27 HG2 0.03 0.04 0.06 -0.04 1.67 1.75 2dpyA1 ARG 27 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.53 2dpyA1 ARG 27 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2dpyA1 ARG 27 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 2dpyA1 TYR 28 H 0.35 0.11 0.05 -0.55 8.29 8.25 2dpyA1 TYR 28 HA 0.09 0.19 0.68 -0.75 4.56 4.77 2dpyA1 TYR 28 HB2 0.03 -0.03 0.09 -0.04 3.06 3.11 2dpyA1 TYR 28 HB3 0.06 0.08 0.23 -0.04 2.98 3.32 2dpyA1 TYR 28 HD2 0.08 0.00 -0.07 -0.04 7.15 7.11 2dpyA1 TYR 28 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.74 2dpyA1 GLY 29 H 0.22 0.32 0.45 -0.55 8.43 8.87 2dpyA1 GLY 29 HA2 0.08 0.16 0.59 -0.51 4.01 4.33 2dpyA1 GLY 29 HA3 0.06 -0.11 0.05 -0.51 4.01 3.51 2dpyA1 ARG 30 H 0.04 0.55 0.36 -0.55 8.46 8.86 2dpyA1 ARG 30 HA 0.07 0.26 0.73 -0.75 4.34 4.64 2dpyA1 ARG 30 HB2 0.03 -0.03 -0.20 -0.04 1.90 1.66 2dpyA1 ARG 30 HB3 0.05 0.10 -0.15 -0.04 1.80 1.77 2dpyA1 ARG 30 HG2 0.05 -0.03 -0.26 -0.04 1.67 1.38 2dpyA1 ARG 30 HG3 0.03 -0.09 -0.00 -0.04 1.67 1.56 2dpyA1 ARG 30 HD2 0.02 -0.05 -0.06 -0.04 3.22 3.08 2dpyA1 ARG 30 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2dpyA1 LEU 31 H 0.03 0.99 0.13 -0.55 8.37 8.98 2dpyA1 LEU 31 HA 0.03 0.04 0.63 -0.75 4.35 4.30 2dpyA1 LEU 31 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 2dpyA1 LEU 31 HB3 0.02 -0.10 0.20 -0.04 1.64 1.71 2dpyA1 LEU 31 HG 0.02 0.05 -0.27 -0.04 1.64 1.41 2dpyA1 LEU 31 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 2dpyA1 LEU 31 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2dpyA1 THR 32 H 0.03 0.34 0.50 -0.55 8.28 8.60 2dpyA1 THR 32 HA 0.02 0.05 0.66 -0.75 4.39 4.36 2dpyA1 THR 32 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 2dpyA1 THR 32 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2dpyA1 ARG 33 H 0.04 0.25 0.25 -0.55 8.46 8.45 2dpyA1 ARG 33 HA 0.02 0.26 1.09 -0.75 4.34 4.96 2dpyA1 ARG 33 HB2 0.03 0.02 -0.04 -0.04 1.90 1.87 2dpyA1 ARG 33 HB3 0.05 -0.01 0.07 -0.04 1.80 1.87 2dpyA1 ARG 33 HG2 0.02 -0.13 -0.02 -0.04 1.67 1.50 2dpyA1 ARG 33 HG3 0.02 0.05 -0.00 -0.04 1.67 1.69 2dpyA1 ARG 33 HD2 0.03 0.03 -0.09 -0.04 3.22 3.14 2dpyA1 ARG 33 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2dpyA1 ALA 34 H 0.01 0.21 -0.01 -0.55 8.40 8.07 2dpyA1 ALA 34 HA 0.01 0.16 0.70 -0.75 4.34 4.46 2dpyA1 ALA 34 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 2dpyA1 THR 35 H 0.00 0.19 0.03 -0.55 8.28 7.95 2dpyA1 THR 35 HA -0.00 0.22 0.93 -0.75 4.39 4.79 2dpyA1 THR 35 HB -0.01 0.01 0.13 -0.04 4.32 4.42 2dpyA1 THR 35 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2dpyA1 GLY 36 H -0.01 0.25 -0.02 -0.55 8.43 8.11 2dpyA1 GLY 36 HA2 -0.02 0.11 0.45 -0.51 4.01 4.04 2dpyA1 GLY 36 HA3 -0.03 0.01 0.34 -0.51 4.01 3.83 2dpyA1 LEU 37 H -0.03 0.13 0.14 -0.55 8.37 8.06 2dpyA1 LEU 37 HA -0.02 0.04 0.40 -0.75 4.35 4.01 2dpyA1 LEU 37 HB2 -0.04 -0.03 0.21 -0.04 1.64 1.74 2dpyA1 LEU 37 HB3 -0.04 0.05 0.08 -0.04 1.64 1.68 2dpyA1 LEU 37 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 2dpyA1 LEU 37 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 2dpyA1 LEU 37 HD23 -0.02 0.00 0.06 -0.04 0.89 0.89 2dpyA1 VAL 38 H -0.06 0.02 -0.07 -0.55 8.24 7.58 2dpyA1 VAL 38 HA -0.03 0.19 0.70 -0.75 4.13 4.23 2dpyA1 VAL 38 HB -0.15 -0.07 0.08 -0.04 2.12 1.95 2dpyA1 VAL 38 HG13 -0.17 0.03 -0.11 -0.04 0.97 0.68 2dpyA1 VAL 38 HG23 -0.11 0.02 -0.00 -0.04 0.95 0.82 2dpyA1 LEU 39 H 0.02 0.91 0.48 -0.55 8.37 9.23 2dpyA1 LEU 39 HA 0.03 0.14 0.87 -0.75 4.35 4.63 2dpyA1 LEU 39 HB2 0.03 -0.13 0.04 -0.04 1.64 1.55 2dpyA1 LEU 39 HB3 0.03 0.03 0.17 -0.04 1.64 1.83 2dpyA1 LEU 39 HG 0.01 0.14 0.05 -0.04 1.64 1.79 2dpyA1 LEU 39 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2dpyA1 LEU 39 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 2dpyA1 GLU 40 H 0.06 0.53 0.32 -0.55 8.60 8.96 2dpyA1 GLU 40 HA 0.18 0.35 0.98 -0.75 4.29 5.04 2dpyA1 GLU 40 HB2 0.09 -0.24 0.19 -0.04 2.09 2.09 2dpyA1 GLU 40 HB3 0.14 0.05 0.03 -0.04 1.99 2.17 2dpyA1 GLU 40 HG2 0.27 0.20 -0.52 -0.04 2.34 2.25 2dpyA1 GLU 40 HG3 0.10 -0.04 -0.21 -0.04 2.34 2.15 2dpyA1 ALA 41 H 0.04 0.75 0.36 -0.55 8.40 9.00 2dpyA1 ALA 41 HA 0.03 0.15 1.09 -0.75 4.34 4.85 2dpyA1 ALA 41 HB3 0.02 -0.00 -0.16 -0.04 1.41 1.22 2dpyA1 THR 42 H 0.02 0.76 0.42 -0.55 8.28 8.93 2dpyA1 THR 42 HA -0.00 0.17 1.17 -0.75 4.39 4.97 2dpyA1 THR 42 HB 0.02 0.04 0.10 -0.04 4.32 4.44 2dpyA1 THR 42 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 2dpyA1 GLY 43 H 0.01 0.15 0.22 -0.55 8.43 8.26 2dpyA1 GLY 43 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 2dpyA1 GLY 43 HA3 0.03 0.12 0.65 -0.51 4.01 4.31 2dpyA1 LEU 44 H 0.00 0.18 0.04 -0.55 8.37 8.05 2dpyA1 LEU 44 HA 0.00 0.18 0.47 -0.75 4.35 4.25 2dpyA1 LEU 44 HB2 0.03 0.18 -0.46 -0.04 1.64 1.34 2dpyA1 LEU 44 HB3 0.01 -0.12 -0.30 -0.04 1.64 1.19 2dpyA1 LEU 44 HG -0.01 -0.10 -0.24 -0.04 1.64 1.24 2dpyA1 LEU 44 HD13 -0.00 0.05 0.03 -0.04 0.93 0.96 2dpyA1 LEU 44 HD23 -0.01 0.02 -0.29 -0.04 0.89 0.56 2dpyA1 GLN 45 H -0.02 0.29 0.01 -0.55 8.47 8.20 2dpyA1 GLN 45 HA -0.03 0.08 0.70 -0.75 4.36 4.36 2dpyA1 GLN 45 HB2 -0.10 0.03 -0.08 -0.04 2.15 1.97 2dpyA1 GLN 45 HB3 -0.03 0.06 -0.05 -0.04 2.02 1.95 2dpyA1 GLN 45 HG2 -0.02 -0.11 -0.30 -0.04 2.40 1.94 2dpyA1 GLN 45 HG3 -0.04 0.04 0.06 -0.04 2.39 2.40 2dpyA1 GLN 45 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 2dpyA1 GLN 45 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2dpyA1 LEU 46 H -0.05 0.19 0.05 -0.55 8.37 8.01 2dpyA1 LEU 46 HA -0.09 0.23 0.83 -0.75 4.35 4.57 2dpyA1 LEU 46 HB2 -0.02 -0.04 -0.14 -0.04 1.64 1.40 2dpyA1 LEU 46 HB3 -0.04 0.10 -0.03 -0.04 1.64 1.63 2dpyA1 LEU 46 HG -0.03 -0.14 -0.41 -0.04 1.64 1.02 2dpyA1 LEU 46 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2dpyA1 LEU 46 HD23 -0.03 0.10 -0.18 -0.04 0.89 0.73 2dpyA1 PRO 47 HA -0.32 -0.02 0.46 -0.51 4.44 4.05 2dpyA1 PRO 47 HB2 -0.05 0.15 0.02 -0.04 2.28 2.36 2dpyA1 PRO 47 HB3 -0.12 -0.03 0.08 -0.04 2.02 1.91 2dpyA1 PRO 47 HG2 -0.04 0.17 -0.02 -0.04 2.03 2.10 2dpyA1 PRO 47 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 2dpyA1 PRO 47 HD2 -0.06 0.05 0.15 -0.04 3.68 3.78 2dpyA1 PRO 47 HD3 -0.10 0.13 0.13 -0.04 3.65 3.77 2dpyA1 LEU 48 H 0.13 0.03 0.11 -0.55 8.37 8.09 2dpyA1 LEU 48 HA 0.18 -0.06 0.27 -0.75 4.35 3.99 2dpyA1 LEU 48 HB2 0.30 -0.06 0.13 -0.04 1.64 1.98 2dpyA1 LEU 48 HB3 0.12 0.07 -0.03 -0.04 1.64 1.75 2dpyA1 LEU 48 HG 0.15 -0.14 -0.06 -0.04 1.64 1.55 2dpyA1 LEU 48 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 2dpyA1 LEU 48 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 2dpyA1 GLY 49 H 0.07 0.44 0.22 -0.55 8.43 8.61 2dpyA1 GLY 49 HA2 0.03 -0.06 0.41 -0.51 4.01 3.88 2dpyA1 GLY 49 HA3 0.03 0.04 0.43 -0.51 4.01 4.00 2dpyA1 ALA 50 H 0.02 0.09 0.22 -0.55 8.40 8.17 2dpyA1 ALA 50 HA -0.00 0.13 0.51 -0.75 4.34 4.22 2dpyA1 ALA 50 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 2dpyA1 THR 51 H -0.02 0.24 0.23 -0.55 8.28 8.18 2dpyA1 THR 51 HA -0.02 0.20 0.92 -0.75 4.39 4.73 2dpyA1 THR 51 HB -0.02 0.25 0.33 -0.04 4.32 4.83 2dpyA1 THR 51 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.02 2dpyA1 CYS 52 H -0.03 0.30 0.19 -0.55 8.50 8.41 2dpyA1 CYS 52 HA -0.08 0.19 0.69 -0.75 4.58 4.62 2dpyA1 CYS 52 HB2 -0.03 -0.02 -0.20 -0.04 2.97 2.68 2dpyA1 CYS 52 HB3 -0.04 -0.09 -0.16 -0.04 2.97 2.64 2dpyA1 ILE 53 H -0.29 0.75 0.27 -0.55 8.25 8.44 2dpyA1 ILE 53 HA -0.17 0.22 0.99 -0.75 4.18 4.48 2dpyA1 ILE 53 HB -0.89 0.04 0.04 -0.04 1.89 1.04 2dpyA1 ILE 53 HG12 -0.10 -0.03 -0.23 -0.04 1.49 1.08 2dpyA1 ILE 53 HG13 -0.13 0.05 -0.31 -0.04 1.21 0.78 2dpyA1 ILE 53 HG23 -0.23 -0.02 -0.30 -0.04 0.93 0.34 2dpyA1 ILE 53 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.71 2dpyA1 ILE 54 H -0.12 0.64 0.27 -0.55 8.25 8.50 2dpyA1 ILE 54 HA -0.10 0.26 0.92 -0.75 4.18 4.51 2dpyA1 ILE 54 HB -0.04 -0.03 0.05 -0.04 1.89 1.83 2dpyA1 ILE 54 HG12 -0.04 -0.01 -0.27 -0.04 1.49 1.12 2dpyA1 ILE 54 HG13 -0.06 0.03 -0.19 -0.04 1.21 0.95 2dpyA1 ILE 54 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2dpyA1 ILE 54 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 2dpyA1 GLU 55 H 0.00 0.54 0.22 -0.55 8.60 8.82 2dpyA1 GLU 55 HA 0.02 0.21 0.79 -0.75 4.29 4.56 2dpyA1 GLU 55 HB2 0.09 -0.05 0.15 -0.04 2.09 2.24 2dpyA1 GLU 55 HB3 0.08 0.00 -0.04 -0.04 1.99 1.99 2dpyA1 GLU 55 HG2 0.17 0.01 -0.15 -0.04 2.34 2.33 2dpyA1 GLU 55 HG3 0.20 0.05 -0.11 -0.04 2.34 2.43 2dpyA1 ARG 56 H 0.02 0.60 0.31 -0.55 8.46 8.85 2dpyA1 ARG 56 HA 0.02 0.10 0.79 -0.75 4.34 4.50 2dpyA1 ARG 56 HB2 0.01 0.01 -0.24 -0.04 1.90 1.63 2dpyA1 ARG 56 HB3 0.01 0.02 -0.21 -0.04 1.80 1.58 2dpyA1 ARG 56 HG2 0.01 0.04 -0.15 -0.04 1.67 1.52 2dpyA1 ARG 56 HG3 0.01 -0.12 -0.11 -0.04 1.67 1.41 2dpyA1 ARG 56 HD2 0.01 -0.00 -0.21 -0.04 3.22 2.97 2dpyA1 ARG 56 HD3 0.00 0.09 -0.16 -0.04 3.22 3.11 2dpyA1 GLN 57 H 0.02 0.20 0.06 -0.55 8.47 8.19 2dpyA1 GLN 57 HA 0.02 0.19 0.81 -0.75 4.36 4.63 2dpyA1 GLN 57 HB2 0.01 -0.05 0.17 -0.04 2.15 2.25 2dpyA1 GLN 57 HB3 0.01 0.23 -0.05 -0.04 2.02 2.18 2dpyA1 GLN 57 HG2 0.02 -0.09 -0.02 -0.04 2.40 2.27 2dpyA1 GLN 57 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 2dpyA1 GLN 57 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.86 2dpyA1 GLN 57 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.57 2dpyA1 ASP 58 H 0.01 0.23 -0.15 -0.55 8.40 7.94 2dpyA1 ASP 58 HA 0.01 0.12 0.59 -0.75 4.63 4.59 2dpyA1 ASP 58 HB2 0.01 -0.04 0.03 -0.04 2.71 2.67 2dpyA1 ASP 58 HB3 0.01 -0.02 0.09 -0.04 2.70 2.75 2dpyA1 GLY 59 H 0.01 0.40 -0.22 -0.55 8.43 8.07 2dpyA1 GLY 59 HA2 0.01 0.00 0.29 -0.51 4.01 3.80 2dpyA1 GLY 59 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 2dpyA1 PRO 60 HA 0.01 0.14 0.67 -0.51 4.44 4.74 2dpyA1 PRO 60 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 2dpyA1 PRO 60 HB3 0.00 -0.01 0.06 -0.04 2.02 2.04 2dpyA1 PRO 60 HG2 0.01 -0.05 0.15 -0.04 2.03 2.10 2dpyA1 PRO 60 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2dpyA1 PRO 60 HD2 0.01 0.34 0.40 -0.04 3.68 4.38 2dpyA1 PRO 60 HD3 0.00 0.05 0.20 -0.04 3.65 3.86 2dpyA1 GLU 61 H 0.01 0.16 0.01 -0.55 8.60 8.23 2dpyA1 GLU 61 HA 0.01 0.09 0.37 -0.75 4.29 4.01 2dpyA1 GLU 61 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 2dpyA1 GLU 61 HB3 0.01 -0.04 0.09 -0.04 1.99 2.02 2dpyA1 GLU 61 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 2dpyA1 GLU 61 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dpyA1 THR 62 H 0.02 0.20 0.14 -0.55 8.28 8.09 2dpyA1 THR 62 HA 0.03 0.19 0.90 -0.75 4.39 4.75 2dpyA1 THR 62 HB 0.04 0.08 -0.14 -0.04 4.32 4.26 2dpyA1 THR 62 HG23 0.04 -0.02 0.03 -0.04 1.22 1.23 2dpyA1 LYS 63 H 0.03 0.60 0.30 -0.55 8.42 8.79 2dpyA1 LYS 63 HA 0.03 0.17 0.97 -0.75 4.32 4.74 2dpyA1 LYS 63 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 2dpyA1 LYS 63 HB3 0.01 0.05 -0.08 -0.04 1.79 1.74 2dpyA1 LYS 63 HG2 0.02 0.01 -0.03 -0.04 1.46 1.41 2dpyA1 LYS 63 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2dpyA1 LYS 63 HD2 0.01 0.12 0.11 -0.04 1.69 1.89 2dpyA1 LYS 63 HD3 0.02 -0.06 0.23 -0.04 1.68 1.83 2dpyA1 LYS 63 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2dpyA1 LYS 63 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2dpyA1 GLU 64 H 0.02 0.15 0.16 -0.55 8.60 8.38 2dpyA1 GLU 64 HA 0.00 0.27 0.96 -0.75 4.29 4.77 2dpyA1 GLU 64 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2dpyA1 GLU 64 HB3 -0.02 0.01 -0.13 -0.04 1.99 1.81 2dpyA1 GLU 64 HG2 0.10 0.05 -0.22 -0.04 2.34 2.22 2dpyA1 GLU 64 HG3 0.07 -0.06 -0.24 -0.04 2.34 2.08 2dpyA1 VAL 65 H -0.04 0.60 0.25 -0.55 8.24 8.50 2dpyA1 VAL 65 HA -0.02 0.11 0.92 -0.75 4.13 4.39 2dpyA1 VAL 65 HB -0.02 0.02 0.12 -0.04 2.12 2.20 2dpyA1 VAL 65 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 2dpyA1 VAL 65 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.75 2dpyA1 GLU 66 H -0.02 0.12 0.09 -0.55 8.60 8.24 2dpyA1 GLU 66 HA -0.05 0.19 0.59 -0.75 4.29 4.27 2dpyA1 GLU 66 HB2 -0.02 -0.09 0.07 -0.04 2.09 2.01 2dpyA1 GLU 66 HB3 -0.03 0.08 -0.00 -0.04 1.99 2.00 2dpyA1 GLU 66 HG2 -0.03 0.07 -0.05 -0.04 2.34 2.29 2dpyA1 GLU 66 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.17 2dpyA1 SER 67 H -0.04 0.60 0.38 -0.55 8.46 8.84 2dpyA1 SER 67 HA -0.02 0.05 0.70 -0.75 4.49 4.47 2dpyA1 SER 67 HB2 -0.01 -0.12 -0.28 -0.04 3.95 3.50 2dpyA1 SER 67 HB3 -0.03 0.04 -0.27 -0.04 3.93 3.63 2dpyA1 GLU 68 H 0.00 0.38 0.22 -0.55 8.60 8.66 2dpyA1 GLU 68 HA -0.00 0.32 1.07 -0.75 4.29 4.92 2dpyA1 GLU 68 HB2 -0.00 -0.03 -0.13 -0.04 2.09 1.89 2dpyA1 GLU 68 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 2dpyA1 GLU 68 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 2dpyA1 GLU 68 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 2dpyA1 VAL 69 H 0.02 0.61 0.30 -0.55 8.24 8.62 2dpyA1 VAL 69 HA 0.06 0.19 0.52 -0.75 4.13 4.14 2dpyA1 VAL 69 HB 0.04 0.03 0.10 -0.04 2.12 2.26 2dpyA1 VAL 69 HG13 0.12 0.02 -0.30 -0.04 0.97 0.76 2dpyA1 VAL 69 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 2dpyA1 VAL 70 H 0.10 0.57 0.38 -0.55 8.24 8.74 2dpyA1 VAL 70 HA 0.06 0.12 0.91 -0.75 4.13 4.47 2dpyA1 VAL 70 HB 0.03 0.01 0.17 -0.04 2.12 2.28 2dpyA1 VAL 70 HG13 0.02 0.01 -0.06 -0.04 0.97 0.89 2dpyA1 VAL 70 HG23 0.06 0.02 -0.10 -0.04 0.95 0.90 2dpyA1 GLY 71 H 0.14 0.09 -0.17 -0.55 8.43 7.95 2dpyA1 GLY 71 HA2 0.03 -0.02 0.41 -0.51 4.01 3.92 2dpyA1 GLY 71 HA3 0.17 0.19 0.63 -0.51 4.01 4.50 2dpyA1 PHE 72 H -0.20 0.17 0.11 -0.55 8.34 7.87 2dpyA1 PHE 72 HA -0.14 0.23 0.97 -0.75 4.62 4.92 2dpyA1 PHE 72 HB2 -0.06 0.01 0.18 -0.04 3.15 3.23 2dpyA1 PHE 72 HB3 -0.04 0.08 0.07 -0.04 3.06 3.14 2dpyA1 PHE 72 HD2 -0.02 -0.02 0.00 -0.04 7.28 7.19 2dpyA1 PHE 72 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.32 2dpyA1 PHE 72 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2dpyA1 ASN 73 H -0.26 -0.00 -0.33 -0.55 8.53 7.40 2dpyA1 ASN 73 HA -0.32 -0.02 0.36 -0.75 4.76 4.02 2dpyA1 ASN 73 HB2 -0.06 0.01 0.09 -0.04 2.88 2.87 2dpyA1 ASN 73 HB3 -0.09 0.04 -0.00 -0.04 2.79 2.70 2dpyA1 ASN 73 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 2dpyA1 ASN 73 HD22 0.14 0.03 -0.07 -0.04 7.74 7.79 2dpyA1 GLY 74 H -0.11 0.07 0.16 -0.55 8.43 8.01 2dpyA1 GLY 74 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 2dpyA1 GLY 74 HA3 -0.03 -0.01 0.44 -0.51 4.01 3.90 2dpyA1 GLN 75 H -0.14 0.26 0.58 -0.55 8.47 8.63 2dpyA1 GLN 75 HA -0.04 0.03 0.56 -0.75 4.36 4.15 2dpyA1 GLN 75 HB2 -0.13 0.04 -0.18 -0.04 2.15 1.84 2dpyA1 GLN 75 HB3 -0.02 -0.06 -0.04 -0.04 2.02 1.86 2dpyA1 GLN 75 HG2 -0.00 -0.01 0.13 -0.04 2.40 2.48 2dpyA1 GLN 75 HG3 -0.02 0.07 -0.44 -0.04 2.39 1.96 2dpyA1 GLN 75 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.92 2dpyA1 GLN 75 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.53 2dpyA1 ARG 76 H -0.29 0.50 0.32 -0.55 8.46 8.45 2dpyA1 ARG 76 HA -0.11 0.01 0.41 -0.75 4.34 3.90 2dpyA1 ARG 76 HB2 -0.12 0.15 -0.43 -0.04 1.90 1.47 2dpyA1 ARG 76 HB3 -0.23 -0.01 -0.17 -0.04 1.80 1.35 2dpyA1 ARG 76 HG2 0.01 -0.11 -0.05 -0.04 1.67 1.47 2dpyA1 ARG 76 HG3 -0.04 0.23 0.13 -0.04 1.67 1.96 2dpyA1 ARG 76 HD2 -0.03 -0.10 0.14 -0.04 3.22 3.20 2dpyA1 ARG 76 HD3 -0.03 0.36 0.27 -0.04 3.22 3.78 2dpyA1 LEU 77 H -0.09 0.54 0.34 -0.55 8.37 8.61 2dpyA1 LEU 77 HA -0.08 0.11 0.82 -0.75 4.35 4.45 2dpyA1 LEU 77 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 2dpyA1 LEU 77 HB3 -0.00 -0.13 0.16 -0.04 1.64 1.63 2dpyA1 LEU 77 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 2dpyA1 LEU 77 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 2dpyA1 LEU 77 HD23 0.00 -0.01 -0.30 -0.04 0.89 0.54 2dpyA1 PHE 78 H -0.04 0.65 0.34 -0.55 8.34 8.74 2dpyA1 PHE 78 HA 0.01 0.30 0.86 -0.75 4.62 5.03 2dpyA1 PHE 78 HB2 0.00 0.01 0.21 -0.04 3.15 3.33 2dpyA1 PHE 78 HB3 -0.00 -0.00 -0.02 -0.04 3.06 2.99 2dpyA1 PHE 78 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 2dpyA1 PHE 78 HE2 -0.02 -0.04 -0.10 -0.04 7.38 7.18 2dpyA1 PHE 78 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.13 2dpyA1 LEU 79 H 0.15 0.58 0.15 -0.55 8.37 8.70 2dpyA1 LEU 79 HA 0.06 0.19 0.94 -0.75 4.35 4.79 2dpyA1 LEU 79 HB2 0.04 -0.03 -0.09 -0.04 1.64 1.52 2dpyA1 LEU 79 HB3 0.02 -0.03 -0.17 -0.04 1.64 1.42 2dpyA1 LEU 79 HG 0.05 0.06 -0.44 -0.04 1.64 1.27 2dpyA1 LEU 79 HD13 0.00 0.00 -0.30 -0.04 0.93 0.60 2dpyA1 LEU 79 HD23 0.02 0.02 -0.39 -0.04 0.89 0.50 2dpyA1 MET 80 H 0.02 0.32 0.22 -0.55 8.47 8.49 2dpyA1 MET 80 HA -0.00 0.32 1.00 -0.75 4.52 5.08 2dpyA1 MET 80 HB2 -0.00 0.02 -0.06 -0.04 2.15 2.06 2dpyA1 MET 80 HB3 0.00 -0.03 0.18 -0.04 2.03 2.14 2dpyA1 MET 80 HG2 -0.01 -0.02 -0.14 -0.04 2.63 2.42 2dpyA1 MET 80 HG3 -0.02 0.10 -0.00 -0.04 2.56 2.61 2dpyA1 MET 80 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 2dpyA1 PRO 81 HA -0.01 0.10 0.72 -0.51 4.44 4.75 2dpyA1 PRO 81 HB2 -0.01 0.16 0.07 -0.04 2.28 2.46 2dpyA1 PRO 81 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2dpyA1 PRO 81 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 2dpyA1 PRO 81 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2dpyA1 PRO 81 HD2 -0.01 0.08 0.24 -0.04 3.68 3.96 2dpyA1 PRO 81 HD3 -0.00 0.29 0.35 -0.04 3.65 4.24 2dpyA1 LEU 82 H -0.01 0.74 0.27 -0.55 8.37 8.82 2dpyA1 LEU 82 HA -0.01 0.03 0.68 -0.75 4.35 4.30 2dpyA1 LEU 82 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 2dpyA1 LEU 82 HB3 -0.01 -0.09 0.13 -0.04 1.64 1.63 2dpyA1 LEU 82 HG -0.01 0.02 -0.34 -0.04 1.64 1.26 2dpyA1 LEU 82 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 2dpyA1 LEU 82 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 2dpyA1 GLU 83 H -0.01 0.14 -0.13 -0.55 8.60 8.05 2dpyA1 GLU 83 HA -0.01 0.16 0.83 -0.75 4.29 4.52 2dpyA1 GLU 83 HB2 -0.01 0.05 0.01 -0.04 2.09 2.11 2dpyA1 GLU 83 HB3 -0.01 -0.10 0.23 -0.04 1.99 2.07 2dpyA1 GLU 83 HG2 -0.01 0.07 0.00 -0.04 2.34 2.37 2dpyA1 GLU 83 HG3 -0.01 -0.11 -0.21 -0.04 2.34 1.97 2dpyA1 GLU 84 H -0.00 0.12 0.16 -0.55 8.60 8.33 2dpyA1 GLU 84 HA -0.00 0.07 0.52 -0.75 4.29 4.12 2dpyA1 GLU 84 HB2 -0.00 0.00 0.14 -0.04 2.09 2.19 2dpyA1 GLU 84 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 2dpyA1 GLU 84 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 2dpyA1 GLU 84 HG3 -0.00 -0.19 0.07 -0.04 2.34 2.18 2dpyA1 VAL 85 H -0.00 0.09 0.16 -0.55 8.24 7.94 2dpyA1 VAL 85 HA -0.00 0.27 0.90 -0.75 4.13 4.55 2dpyA1 VAL 85 HB -0.00 -0.00 0.07 -0.04 2.12 2.15 2dpyA1 VAL 85 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.85 2dpyA1 VAL 85 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 2dpyA1 GLU 86 H -0.00 -0.02 -0.02 -0.55 8.60 8.01 2dpyA1 GLU 86 HA 0.00 0.06 0.41 -0.75 4.29 4.01 2dpyA1 GLU 86 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 2dpyA1 GLU 86 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2dpyA1 GLU 86 HG2 0.00 0.04 -0.14 -0.04 2.34 2.20 2dpyA1 GLU 86 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2dpyA1 GLY 87 H 0.00 0.16 0.12 -0.55 8.43 8.16 2dpyA1 GLY 87 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 2dpyA1 GLY 87 HA3 0.00 0.17 0.77 -0.51 4.01 4.45 2dpyA1 ILE 88 H 0.00 0.37 -0.20 -0.55 8.25 7.88 2dpyA1 ILE 88 HA 0.01 -0.03 0.43 -0.75 4.18 3.84 2dpyA1 ILE 88 HB 0.00 0.02 0.06 -0.04 1.89 1.93 2dpyA1 ILE 88 HG12 0.00 0.05 -0.16 -0.04 1.49 1.34 2dpyA1 ILE 88 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 2dpyA1 ILE 88 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 2dpyA1 ILE 88 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 2dpyA1 LEU 89 H 0.01 0.10 0.27 -0.55 8.37 8.20 2dpyA1 LEU 89 HA 0.01 0.17 0.81 -0.75 4.35 4.59 2dpyA1 LEU 89 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2dpyA1 LEU 89 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 2dpyA1 LEU 89 HG 0.01 0.04 0.09 -0.04 1.64 1.75 2dpyA1 LEU 89 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2dpyA1 LEU 89 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 2dpyA1 PRO 90 HA 0.01 0.08 0.44 -0.51 4.44 4.46 2dpyA1 PRO 90 HB2 0.01 -0.01 0.07 -0.04 2.28 2.30 2dpyA1 PRO 90 HB3 0.01 0.05 0.15 -0.04 2.02 2.18 2dpyA1 PRO 90 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 2dpyA1 PRO 90 HG3 0.01 0.05 0.12 -0.04 2.03 2.16 2dpyA1 PRO 90 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2dpyA1 PRO 90 HD3 0.01 0.16 0.27 -0.04 3.65 4.05 2dpyA1 GLY 91 H 0.02 0.50 0.36 -0.55 8.43 8.76 2dpyA1 GLY 91 HA2 0.02 -0.02 0.15 -0.51 4.01 3.65 2dpyA1 GLY 91 HA3 0.02 -0.05 0.33 -0.51 4.01 3.80 2dpyA1 ALA 92 H 0.02 0.25 -0.09 -0.55 8.40 8.03 2dpyA1 ALA 92 HA 0.03 0.03 0.50 -0.75 4.34 4.14 2dpyA1 ALA 92 HB3 0.02 0.04 0.20 -0.04 1.41 1.63 2dpyA1 ARG 93 H 0.07 0.08 0.25 -0.55 8.46 8.31 2dpyA1 ARG 93 HA 0.14 0.26 0.69 -0.75 4.34 4.68 2dpyA1 ARG 93 HB2 0.23 -0.07 0.14 -0.04 1.90 2.16 2dpyA1 ARG 93 HB3 0.57 0.00 0.09 -0.04 1.80 2.42 2dpyA1 ARG 93 HG2 0.04 0.08 0.10 -0.04 1.67 1.85 2dpyA1 ARG 93 HG3 0.03 -0.01 0.14 -0.04 1.67 1.78 2dpyA1 ARG 93 HD2 -0.60 -0.01 0.03 -0.04 3.22 2.60 2dpyA1 ARG 93 HD3 -0.22 0.00 0.03 -0.04 3.22 2.99 2dpyA1 VAL 94 H 0.20 0.51 0.29 -0.55 8.24 8.69 2dpyA1 VAL 94 HA -0.13 0.42 0.94 -0.75 4.13 4.61 2dpyA1 VAL 94 HB -0.07 -0.02 -0.20 -0.04 2.12 1.79 2dpyA1 VAL 94 HG13 -0.01 0.01 -0.37 -0.04 0.97 0.56 2dpyA1 VAL 94 HG23 0.03 -0.02 -0.43 -0.04 0.95 0.49 2dpyA1 TYR 95 H -0.54 0.47 0.27 -0.55 8.29 7.94 2dpyA1 TYR 95 HA -0.15 0.17 0.70 -0.75 4.56 4.53 2dpyA1 TYR 95 HB2 -0.31 0.02 0.06 -0.04 3.06 2.78 2dpyA1 TYR 95 HB3 -0.65 0.02 -0.21 -0.04 2.98 2.10 2dpyA1 TYR 95 HD2 -0.18 0.15 -0.33 -0.04 7.15 6.74 2dpyA1 TYR 95 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.66 2dpyA1 ALA 96 H 0.05 0.15 0.15 -0.55 8.40 8.19 2dpyA1 ALA 96 HA -0.02 0.19 0.68 -0.75 4.34 4.44 2dpyA1 ALA 96 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 2dpyA1 ARG 97 H 0.00 0.50 0.18 -0.55 8.46 8.59 2dpyA1 ARG 97 HA 0.02 0.05 0.19 -0.75 4.34 3.85 2dpyA1 ARG 97 HB2 0.13 0.41 0.49 -0.04 1.90 2.90 2dpyA1 ARG 97 HB3 0.11 -0.04 -0.17 -0.04 1.80 1.65 2dpyA1 ARG 97 HG2 0.03 -0.02 0.08 -0.04 1.67 1.71 2dpyA1 ARG 97 HG3 0.05 0.02 0.04 -0.04 1.67 1.74 2dpyA1 ARG 97 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2dpyA1 ARG 97 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2dpyA1 LYS 108 HA -0.02 -0.08 0.48 -0.75 4.32 3.95 2dpyA1 LYS 108 HB2 -0.04 0.07 -0.18 -0.04 1.87 1.68 2dpyA1 LYS 108 HB3 -0.02 -0.05 -1.82 -0.04 1.79 -0.14 2dpyA1 LYS 108 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 2dpyA1 LYS 108 HG3 -0.05 0.05 -0.22 -0.04 1.46 1.19 2dpyA1 LYS 108 HD2 -0.03 -0.07 -0.09 -0.04 1.69 1.46 2dpyA1 LYS 108 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.49 2dpyA1 LYS 108 HE2 -0.10 0.12 -0.11 -0.04 2.99 2.86 2dpyA1 LYS 108 HE3 -0.06 0.01 -0.10 -0.04 2.99 2.81 2dpyA1 GLN 109 H -0.03 0.06 0.11 -0.55 8.47 8.07 2dpyA1 GLN 109 HA -0.02 0.19 0.64 -0.75 4.36 4.43 2dpyA1 GLN 109 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 2dpyA1 GLN 109 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.91 2dpyA1 GLN 109 HG2 -0.01 -0.01 -0.07 -0.04 2.40 2.28 2dpyA1 GLN 109 HG3 -0.01 -0.10 0.03 -0.04 2.39 2.28 2dpyA1 GLN 109 HE21 -0.00 0.00 -0.10 -0.04 6.97 6.83 2dpyA1 GLN 109 HE22 -0.00 -0.01 -0.23 -0.04 7.69 7.40 2dpyA1 LEU 110 H -0.02 0.08 0.25 -0.55 8.37 8.14 2dpyA1 LEU 110 HA -0.08 0.15 0.69 -0.75 4.35 4.35 2dpyA1 LEU 110 HB2 -0.07 0.06 -0.06 -0.04 1.64 1.53 2dpyA1 LEU 110 HB3 -0.37 0.07 -0.01 -0.04 1.64 1.30 2dpyA1 LEU 110 HG -0.14 -0.09 -0.64 -0.04 1.64 0.73 2dpyA1 LEU 110 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.27 2dpyA1 LEU 110 HD23 -0.22 0.09 0.10 -0.04 0.89 0.82 2dpyA1 PRO 111 HA 0.04 0.04 0.50 -0.51 4.44 4.51 2dpyA1 PRO 111 HB2 0.12 0.02 -0.00 -0.04 2.28 2.38 2dpyA1 PRO 111 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 2dpyA1 PRO 111 HG2 0.05 0.09 0.09 -0.04 2.03 2.22 2dpyA1 PRO 111 HG3 0.02 -0.03 0.06 -0.04 2.03 2.04 2dpyA1 PRO 111 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 2dpyA1 PRO 111 HD3 -0.03 0.13 0.23 -0.04 3.65 3.94 2dpyA1 LEU 112 H 0.01 0.47 0.31 -0.55 8.37 8.61 2dpyA1 LEU 112 HA -0.06 0.08 0.66 -0.75 4.35 4.27 2dpyA1 LEU 112 HB2 -0.01 -0.03 -0.24 -0.04 1.64 1.32 2dpyA1 LEU 112 HB3 -0.08 -0.01 -0.23 -0.04 1.64 1.28 2dpyA1 LEU 112 HG -0.11 -0.05 -0.10 -0.04 1.64 1.33 2dpyA1 LEU 112 HD13 0.08 0.01 -0.20 -0.04 0.93 0.78 2dpyA1 LEU 112 HD23 0.01 0.01 -0.32 -0.04 0.89 0.54 2dpyA1 GLY 113 H -0.29 0.17 0.07 -0.55 8.43 7.84 2dpyA1 GLY 113 HA2 -0.19 0.09 0.25 -0.51 4.01 3.65 2dpyA1 GLY 113 HA3 -0.06 0.26 0.92 -0.51 4.01 4.62 2dpyA1 PRO 114 HA 0.29 0.09 0.40 -0.51 4.44 4.71 2dpyA1 PRO 114 HB2 0.07 0.04 0.02 -0.04 2.28 2.37 2dpyA1 PRO 114 HB3 0.10 0.06 0.10 -0.04 2.02 2.24 2dpyA1 PRO 114 HG2 0.07 0.06 0.08 -0.04 2.03 2.19 2dpyA1 PRO 114 HG3 0.16 0.06 0.07 -0.04 2.03 2.28 2dpyA1 PRO 114 HD2 0.03 0.16 0.20 -0.04 3.68 4.02 2dpyA1 PRO 114 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 2dpyA1 ALA 115 H 0.04 0.12 -0.47 -0.55 8.40 7.54 2dpyA1 ALA 115 HA 0.04 0.09 0.30 -0.75 4.34 4.02 2dpyA1 ALA 115 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 2dpyA1 LEU 116 H 0.09 0.42 -0.58 -0.55 8.37 7.76 2dpyA1 LEU 116 HA 0.06 0.04 0.43 -0.75 4.35 4.12 2dpyA1 LEU 116 HB2 0.17 0.07 -0.04 -0.04 1.64 1.80 2dpyA1 LEU 116 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.55 2dpyA1 LEU 116 HG 0.00 0.05 -0.17 -0.04 1.64 1.49 2dpyA1 LEU 116 HD13 -0.09 0.02 -0.08 -0.04 0.93 0.73 2dpyA1 LEU 116 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.59 2dpyA1 LEU 117 H 0.12 0.37 -0.18 -0.55 8.37 8.13 2dpyA1 LEU 117 HA 0.03 0.03 0.27 -0.75 4.35 3.93 2dpyA1 LEU 117 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 2dpyA1 LEU 117 HB3 -0.00 0.15 -0.01 -0.04 1.64 1.74 2dpyA1 LEU 117 HG -0.02 -0.03 0.05 -0.04 1.64 1.59 2dpyA1 LEU 117 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.58 2dpyA1 LEU 117 HD23 0.19 0.01 0.05 -0.04 0.89 1.10 2dpyA1 GLY 118 H 0.01 0.66 0.37 -0.55 8.43 8.92 2dpyA1 GLY 118 HA2 0.00 0.16 0.26 -0.51 4.01 3.92 2dpyA1 GLY 118 HA3 0.01 -0.03 0.48 -0.51 4.01 3.96 2dpyA1 ARG 119 H 0.03 0.43 -0.03 -0.55 8.46 8.34 2dpyA1 ARG 119 HA 0.03 0.10 0.92 -0.75 4.34 4.62 2dpyA1 ARG 119 HB2 0.04 0.08 0.04 -0.04 1.90 2.02 2dpyA1 ARG 119 HB3 0.04 -0.19 0.02 -0.04 1.80 1.62 2dpyA1 ARG 119 HG2 0.04 0.25 -0.50 -0.04 1.67 1.41 2dpyA1 ARG 119 HG3 0.04 0.03 -0.01 -0.04 1.67 1.69 2dpyA1 ARG 119 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 2dpyA1 ARG 119 HD3 0.02 0.07 -0.19 -0.04 3.22 3.09 2dpyA1 VAL 120 H 0.03 0.10 0.12 -0.55 8.24 7.94 2dpyA1 VAL 120 HA 0.04 0.40 1.02 -0.75 4.13 4.83 2dpyA1 VAL 120 HB 0.03 -0.16 0.11 -0.04 2.12 2.06 2dpyA1 VAL 120 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 2dpyA1 VAL 120 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 2dpyA1 LEU 121 H 0.05 0.54 0.26 -0.55 8.37 8.67 2dpyA1 LEU 121 HA 0.06 0.19 0.98 -0.75 4.35 4.82 2dpyA1 LEU 121 HB2 0.18 0.06 -0.07 -0.04 1.64 1.76 2dpyA1 LEU 121 HB3 0.12 -0.04 -0.23 -0.04 1.64 1.45 2dpyA1 LEU 121 HG 0.06 -0.03 -0.20 -0.04 1.64 1.43 2dpyA1 LEU 121 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 2dpyA1 LEU 121 HD23 0.06 0.04 -0.29 -0.04 0.89 0.66 2dpyA1 ASP 122 H 0.07 0.33 0.16 -0.55 8.40 8.42 2dpyA1 ASP 122 HA 0.06 0.36 0.84 -0.75 4.63 5.14 2dpyA1 ASP 122 HB2 0.03 -0.07 0.26 -0.04 2.71 2.89 2dpyA1 ASP 122 HB3 0.03 0.10 0.12 -0.04 2.70 2.91 2dpyA1 GLY 123 H 0.05 0.17 0.12 -0.55 8.43 8.23 2dpyA1 GLY 123 HA2 0.16 0.11 0.23 -0.51 4.01 3.99 2dpyA1 GLY 123 HA3 0.05 0.05 0.22 -0.51 4.01 3.82 2dpyA1 GLY 124 H -0.01 -0.06 -0.33 -0.55 8.43 7.48 2dpyA1 GLY 124 HA2 -0.18 0.21 0.55 -0.51 4.01 4.08 2dpyA1 GLY 124 HA3 -0.07 -0.05 0.26 -0.51 4.01 3.63 2dpyA1 GLY 125 H 0.02 0.27 -0.23 -0.55 8.43 7.95 2dpyA1 GLY 125 HA2 0.22 0.07 0.24 -0.51 4.01 4.03 2dpyA1 GLY 125 HA3 -0.02 0.23 0.79 -0.51 4.01 4.51 2dpyA1 LYS 126 H 0.01 -0.10 -0.12 -0.55 8.42 7.66 2dpyA1 LYS 126 HA 0.02 0.15 0.46 -0.75 4.32 4.19 2dpyA1 LYS 126 HB2 0.02 -0.10 0.06 -0.04 1.87 1.82 2dpyA1 LYS 126 HB3 0.01 0.11 0.06 -0.04 1.79 1.94 2dpyA1 LYS 126 HG2 -0.01 -0.10 -0.06 -0.04 1.46 1.26 2dpyA1 LYS 126 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 2dpyA1 LYS 126 HD2 0.00 0.03 0.02 -0.04 1.69 1.69 2dpyA1 LYS 126 HD3 -0.00 0.07 -0.04 -0.04 1.68 1.66 2dpyA1 LYS 126 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2dpyA1 LYS 126 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.93 2dpyA1 PRO 127 HA 0.04 0.10 0.52 -0.51 4.44 4.59 2dpyA1 PRO 127 HB2 0.02 -0.07 -0.04 -0.04 2.28 2.16 2dpyA1 PRO 127 HB3 0.03 0.10 -0.07 -0.04 2.02 2.04 2dpyA1 PRO 127 HG2 0.02 -0.04 0.10 -0.04 2.03 2.06 2dpyA1 PRO 127 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 2dpyA1 PRO 127 HD2 0.02 0.00 0.27 -0.04 3.68 3.93 2dpyA1 PRO 127 HD3 0.03 0.20 0.25 -0.04 3.65 4.08 2dpyA1 LEU 128 H 0.03 0.74 0.50 -0.55 8.37 9.09 2dpyA1 LEU 128 HA 0.02 0.15 0.87 -0.75 4.35 4.64 2dpyA1 LEU 128 HB2 0.03 0.16 -0.07 -0.04 1.64 1.72 2dpyA1 LEU 128 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 2dpyA1 LEU 128 HG 0.04 0.04 -0.21 -0.04 1.64 1.46 2dpyA1 LEU 128 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 2dpyA1 LEU 128 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2dpyA1 ASP 129 H 0.02 0.07 0.18 -0.55 8.40 8.12 2dpyA1 ASP 129 HA 0.02 0.20 0.84 -0.75 4.63 4.93 2dpyA1 ASP 129 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 2dpyA1 ASP 129 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 2dpyA1 GLY 130 H 0.02 0.11 -0.27 -0.55 8.43 7.74 2dpyA1 GLY 130 HA2 0.01 -0.00 0.26 -0.51 4.01 3.77 2dpyA1 GLY 130 HA3 0.01 0.19 0.76 -0.51 4.01 4.47 2dpyA1 LEU 131 H 0.02 0.01 -0.38 -0.55 8.37 7.47 2dpyA1 LEU 131 HA 0.01 0.09 0.40 -0.75 4.35 4.09 2dpyA1 LEU 131 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.56 2dpyA1 LEU 131 HB3 0.02 0.09 0.09 -0.04 1.64 1.79 2dpyA1 LEU 131 HG 0.02 -0.07 -0.02 -0.04 1.64 1.53 2dpyA1 LEU 131 HD13 0.01 0.02 -0.00 -0.04 0.93 0.93 2dpyA1 LEU 131 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 2dpyA1 PRO 132 HA 0.01 0.02 0.54 -0.51 4.44 4.51 2dpyA1 PRO 132 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 2dpyA1 PRO 132 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2dpyA1 PRO 132 HG2 0.01 0.09 0.04 -0.04 2.03 2.13 2dpyA1 PRO 132 HG3 0.01 -0.00 0.06 -0.04 2.03 2.06 2dpyA1 PRO 132 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2dpyA1 PRO 132 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 2dpyA1 ALA 133 H 0.02 0.01 0.15 -0.55 8.40 8.03 2dpyA1 ALA 133 HA 0.03 0.08 0.39 -0.75 4.34 4.08 2dpyA1 ALA 133 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2dpyA1 PRO 134 HA 0.03 0.08 0.40 -0.51 4.44 4.45 2dpyA1 PRO 134 HB2 0.04 -0.03 -0.25 -0.04 2.28 1.99 2dpyA1 PRO 134 HB3 0.04 0.17 -0.07 -0.04 2.02 2.12 2dpyA1 PRO 134 HG2 0.04 -0.07 0.03 -0.04 2.03 1.99 2dpyA1 PRO 134 HG3 0.07 0.06 -0.03 -0.04 2.03 2.08 2dpyA1 PRO 134 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 2dpyA1 PRO 134 HD3 0.04 0.11 0.12 -0.04 3.65 3.89 2dpyA1 ASP 135 H 0.02 0.17 0.10 -0.55 8.40 8.14 2dpyA1 ASP 135 HA 0.01 0.03 0.50 -0.75 4.63 4.43 2dpyA1 ASP 135 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 2dpyA1 ASP 135 HB3 0.01 0.01 0.22 -0.04 2.70 2.90 2dpyA1 THR 136 H 0.01 0.29 0.12 -0.55 8.28 8.15 2dpyA1 THR 136 HA 0.01 0.11 0.26 -0.75 4.39 4.02 2dpyA1 THR 136 HB 0.02 0.09 0.08 -0.04 4.32 4.46 2dpyA1 THR 136 HG23 0.01 -0.01 0.08 -0.04 1.22 1.25 2dpyA1 LEU 137 H 0.00 0.10 0.07 -0.55 8.37 7.99 2dpyA1 LEU 137 HA 0.00 -0.03 0.29 -0.75 4.35 3.86 2dpyA1 LEU 137 HB2 0.00 0.66 0.59 -0.04 1.64 2.85 2dpyA1 LEU 137 HB3 0.00 -0.04 0.20 -0.04 1.64 1.76 2dpyA1 LEU 137 HG 0.00 0.01 -0.02 -0.04 1.64 1.60 2dpyA1 LEU 137 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2dpyA1 LEU 137 HD23 0.01 0.00 -0.26 -0.04 0.89 0.60 2dpyA1 GLU 138 H 0.00 0.05 -0.30 -0.55 8.60 7.81 2dpyA1 GLU 138 HA -0.01 0.03 0.57 -0.75 4.29 4.13 2dpyA1 GLU 138 HB2 -0.01 0.03 -0.12 -0.04 2.09 1.95 2dpyA1 GLU 138 HB3 -0.02 0.08 -0.05 -0.04 1.99 1.96 2dpyA1 GLU 138 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 2dpyA1 GLU 138 HG3 -0.01 0.20 0.05 -0.04 2.34 2.54 2dpyA1 THR 139 H -0.00 0.13 0.08 -0.55 8.28 7.94 2dpyA1 THR 139 HA 0.01 0.29 0.93 -0.75 4.39 4.86 2dpyA1 THR 139 HB -0.00 -0.15 0.13 -0.04 4.32 4.26 2dpyA1 THR 139 HG23 0.00 -0.04 -0.36 -0.04 1.22 0.78 2dpyA1 GLY 140 H 0.01 0.05 0.26 -0.55 8.43 8.19 2dpyA1 GLY 140 HA2 0.00 -0.04 0.40 -0.51 4.01 3.85 2dpyA1 GLY 140 HA3 0.01 0.18 0.39 -0.51 4.01 4.09 2dpyA1 ALA 141 H 0.01 0.07 0.14 -0.55 8.40 8.07 2dpyA1 ALA 141 HA -0.00 0.39 0.61 -0.75 4.34 4.59 2dpyA1 ALA 141 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 2dpyA1 LEU 142 H 0.01 0.23 0.18 -0.55 8.37 8.23 2dpyA1 LEU 142 HA 0.07 0.16 0.40 -0.75 4.35 4.22 2dpyA1 LEU 142 HB2 -0.00 0.04 0.02 -0.04 1.64 1.66 2dpyA1 LEU 142 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 2dpyA1 LEU 142 HG 0.09 0.11 -0.14 -0.04 1.64 1.66 2dpyA1 LEU 142 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2dpyA1 LEU 142 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.65 2dpyA1 ILE 143 H 0.02 -0.10 -0.41 -0.55 8.25 7.21 2dpyA1 ILE 143 HA 0.04 0.15 0.54 -0.75 4.18 4.16 2dpyA1 ILE 143 HB 0.02 -0.27 0.14 -0.04 1.89 1.74 2dpyA1 ILE 143 HG12 0.02 -0.08 0.06 -0.04 1.49 1.44 2dpyA1 ILE 143 HG13 0.02 0.03 0.02 -0.04 1.21 1.23 2dpyA1 ILE 143 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2dpyA1 ILE 143 HD13 0.03 0.01 -0.15 -0.04 0.88 0.72 2dpyA1 THR 144 H 0.02 -0.07 -0.00 -0.55 8.28 7.68 2dpyA1 THR 144 HA 0.02 -0.06 0.38 -0.75 4.39 3.98 2dpyA1 THR 144 HB 0.03 0.03 -0.03 -0.04 4.32 4.31 2dpyA1 THR 144 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.04 2dpyA1 PRO 145 HA 0.03 0.07 0.35 -0.51 4.44 4.39 2dpyA1 PRO 145 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 2dpyA1 PRO 145 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2dpyA1 PRO 145 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 2dpyA1 PRO 145 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2dpyA1 PRO 145 HD2 0.01 0.10 0.16 -0.04 3.68 3.90 2dpyA1 PRO 145 HD3 0.01 -0.01 0.17 -0.04 3.65 3.78 2dpyA1 PRO 146 HA 0.20 0.14 0.71 -0.51 4.44 4.99 2dpyA1 PRO 146 HB2 0.10 0.15 0.01 -0.04 2.28 2.50 2dpyA1 PRO 146 HB3 0.08 0.08 0.05 -0.04 2.02 2.18 2dpyA1 PRO 146 HG2 0.06 0.01 -0.03 -0.04 2.03 2.03 2dpyA1 PRO 146 HG3 0.05 0.00 0.01 -0.04 2.03 2.06 2dpyA1 PRO 146 HD2 0.04 -0.02 0.18 -0.04 3.68 3.83 2dpyA1 PRO 146 HD3 0.05 0.16 0.13 -0.04 3.65 3.94 2dpyA1 PHE 147 H 0.63 0.17 0.12 -0.55 8.34 8.71 2dpyA1 PHE 147 HA 0.00 -0.04 0.37 -0.75 4.62 4.21 2dpyA1 PHE 147 HB2 0.00 0.12 0.01 -0.04 3.15 3.24 2dpyA1 PHE 147 HB3 0.00 -0.07 0.00 -0.04 3.06 2.95 2dpyA1 PHE 147 HD2 0.00 -0.04 -0.00 -0.04 7.28 7.20 2dpyA1 PHE 147 HE2 0.00 -0.38 0.09 -0.04 7.38 7.04 2dpyA1 PHE 147 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 2dpyA1 ASN 148 H 0.07 0.01 0.21 -0.55 8.53 8.27 2dpyA1 ASN 148 HA 0.05 0.22 0.49 -0.75 4.76 4.77 2dpyA1 ASN 148 HB2 0.04 -0.20 0.06 -0.04 2.88 2.74 2dpyA1 ASN 148 HB3 0.03 0.08 0.11 -0.04 2.79 2.96 2dpyA1 ASN 148 HD21 -0.02 0.01 0.05 -0.04 7.03 7.02 2dpyA1 ASN 148 HD22 0.01 0.15 0.03 -0.04 7.74 7.89 2dpyA1 PRO 149 HA 0.04 0.16 0.36 -0.51 4.44 4.50 2dpyA1 PRO 149 HB2 0.02 0.01 0.20 -0.04 2.28 2.46 2dpyA1 PRO 149 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 2dpyA1 PRO 149 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.96 2dpyA1 PRO 149 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2dpyA1 PRO 149 HD2 0.03 0.00 0.18 -0.04 3.68 3.86 2dpyA1 PRO 149 HD3 0.04 0.23 0.17 -0.04 3.65 4.05 2dpyA1 LEU 150 H 0.06 0.41 -1.09 -0.55 8.37 7.21 2dpyA1 LEU 150 HA 0.03 0.22 0.82 -0.75 4.35 4.66 2dpyA1 LEU 150 HB2 0.03 -0.04 -0.06 -0.04 1.64 1.52 2dpyA1 LEU 150 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 2dpyA1 LEU 150 HG 0.02 -0.10 -0.31 -0.04 1.64 1.22 2dpyA1 LEU 150 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2dpyA1 LEU 150 HD23 0.02 0.11 -0.31 -0.04 0.89 0.67 2dpyA1 GLN 151 H 0.08 0.12 0.15 -0.55 8.47 8.28 2dpyA1 GLN 151 HA 0.06 0.10 0.48 -0.75 4.36 4.25 2dpyA1 GLN 151 HB2 0.13 0.00 0.12 -0.04 2.15 2.36 2dpyA1 GLN 151 HB3 0.08 -0.00 0.08 -0.04 2.02 2.14 2dpyA1 GLN 151 HG2 0.01 0.03 0.02 -0.04 2.40 2.43 2dpyA1 GLN 151 HG3 0.02 -0.08 0.09 -0.04 2.39 2.38 2dpyA1 GLN 151 HE21 -0.10 0.04 0.03 -0.04 6.97 6.90 2dpyA1 GLN 151 HE22 -0.04 -0.07 0.08 -0.04 7.69 7.63 2dpyA1 ARG 152 H 0.10 0.08 -0.30 -0.55 8.46 7.79 2dpyA1 ARG 152 HA 0.09 -0.00 0.06 -0.75 4.34 3.74 2dpyA1 ARG 152 HB2 0.01 -0.08 -0.14 -0.04 1.90 1.65 2dpyA1 ARG 152 HB3 -0.03 0.09 -0.19 -0.04 1.80 1.63 2dpyA1 ARG 152 HG2 -0.13 0.08 -0.05 -0.04 1.67 1.53 2dpyA1 ARG 152 HG3 0.06 -0.09 -0.11 -0.04 1.67 1.48 2dpyA1 ARG 152 HD2 -0.04 -0.13 -0.08 -0.04 3.22 2.92 2dpyA1 ARG 152 HD3 -0.13 0.25 -0.15 -0.04 3.22 3.14 2dpyA1 THR 153 H 0.03 0.35 0.12 -0.55 8.28 8.24 2dpyA1 THR 153 HA 0.03 0.09 0.47 -0.75 4.39 4.24 2dpyA1 THR 153 HB 0.12 -0.20 0.26 -0.04 4.32 4.45 2dpyA1 THR 153 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 2dpyA1 PRO 154 HA -0.02 0.06 0.46 -0.51 4.44 4.43 2dpyA1 PRO 154 HB2 -0.03 0.05 -0.08 -0.04 2.28 2.19 2dpyA1 PRO 154 HB3 -0.02 0.04 0.07 -0.04 2.02 2.08 2dpyA1 PRO 154 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.97 2dpyA1 PRO 154 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 2dpyA1 PRO 154 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 2dpyA1 PRO 154 HD3 0.00 0.22 0.18 -0.04 3.65 4.01 2dpyA1 ILE 155 H -0.04 0.11 0.12 -0.55 8.25 7.89 2dpyA1 ILE 155 HA -0.06 0.11 0.45 -0.75 4.18 3.93 2dpyA1 ILE 155 HB -0.04 -0.03 0.12 -0.04 1.89 1.90 2dpyA1 ILE 155 HG12 -0.05 0.13 -0.19 -0.04 1.49 1.34 2dpyA1 ILE 155 HG13 -0.04 0.04 0.07 -0.04 1.21 1.23 2dpyA1 ILE 155 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 2dpyA1 ILE 155 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 2dpyA1 GLU 156 H -0.12 -0.01 0.31 -0.55 8.60 8.24 2dpyA1 GLU 156 HA -0.05 0.22 0.82 -0.75 4.29 4.53 2dpyA1 GLU 156 HB2 -0.07 -0.04 0.08 -0.04 2.09 2.02 2dpyA1 GLU 156 HB3 -0.09 0.07 -0.21 -0.04 1.99 1.71 2dpyA1 GLU 156 HG2 -0.37 -0.01 0.10 -0.04 2.34 2.02 2dpyA1 GLU 156 HG3 -0.61 -0.06 -0.17 -0.04 2.34 1.46 2dpyA1 HIS 157 H -0.05 -0.01 0.23 -0.55 8.41 8.04 2dpyA1 HIS 157 HA -0.11 0.24 1.01 -0.75 4.63 5.02 2dpyA1 HIS 157 HB2 -0.08 -0.04 0.12 -0.04 3.26 3.22 2dpyA1 HIS 157 HB3 -0.12 0.10 0.06 -0.04 3.20 3.18 2dpyA1 HIS 157 HD2 -0.06 0.19 -0.21 -0.04 6.97 6.85 2dpyA1 HIS 157 HE1 -0.08 0.02 -0.01 -0.04 7.75 7.63 2dpyA1 VAL 158 H -0.18 0.16 0.16 -0.55 8.24 7.83 2dpyA1 VAL 158 HA -0.12 0.13 0.61 -0.75 4.13 3.99 2dpyA1 VAL 158 HB -0.39 0.07 -0.01 -0.04 2.12 1.74 2dpyA1 VAL 158 HG13 -0.81 -0.02 0.04 -0.04 0.97 0.14 2dpyA1 VAL 158 HG23 -0.51 -0.02 -0.23 -0.04 0.95 0.16 2dpyA1 LEU 159 H -0.06 0.93 0.32 -0.55 8.37 9.02 2dpyA1 LEU 159 HA -0.07 0.16 0.78 -0.75 4.35 4.46 2dpyA1 LEU 159 HB2 -0.02 -0.04 -0.25 -0.04 1.64 1.29 2dpyA1 LEU 159 HB3 0.03 0.06 -0.09 -0.04 1.64 1.59 2dpyA1 LEU 159 HG 0.03 0.01 -0.44 -0.04 1.64 1.20 2dpyA1 LEU 159 HD13 -0.00 0.02 -0.17 -0.04 0.93 0.73 2dpyA1 LEU 159 HD23 0.11 -0.02 -0.20 -0.04 0.89 0.74 2dpyA1 ASP 160 H -0.03 0.26 0.09 -0.55 8.40 8.17 2dpyA1 ASP 160 HA 0.15 0.02 0.54 -0.75 4.63 4.58 2dpyA1 ASP 160 HB2 0.03 0.06 0.16 -0.04 2.71 2.92 2dpyA1 ASP 160 HB3 0.05 0.04 0.26 -0.04 2.70 3.01 2dpyA1 THR 161 H 0.14 0.19 0.18 -0.55 8.28 8.23 2dpyA1 THR 161 HA 0.06 0.19 0.48 -0.75 4.39 4.36 2dpyA1 THR 161 HB 0.02 0.03 0.06 -0.04 4.32 4.38 2dpyA1 THR 161 HG23 0.15 0.06 -0.05 -0.04 1.22 1.34 2dpyA1 GLY 162 H 0.10 0.00 -0.34 -0.55 8.43 7.64 2dpyA1 GLY 162 HA2 0.04 0.01 -0.03 -0.51 4.01 3.52 2dpyA1 GLY 162 HA3 0.14 0.19 0.16 -0.51 4.01 3.99 2dpyA1 VAL 163 H 0.05 -0.07 -0.64 -0.55 8.24 7.04 2dpyA1 VAL 163 HA -0.01 0.24 0.81 -0.75 4.13 4.42 2dpyA1 VAL 163 HB 0.02 -0.12 0.02 -0.04 2.12 1.99 2dpyA1 VAL 163 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 2dpyA1 VAL 163 HG23 -0.00 0.12 -0.23 -0.04 0.95 0.79 2dpyA1 ARG 164 H -0.12 0.29 0.05 -0.55 8.46 8.13 2dpyA1 ARG 164 HA -0.15 0.03 0.31 -0.75 4.34 3.77 2dpyA1 ARG 164 HB2 -0.28 -0.02 0.09 -0.04 1.90 1.65 2dpyA1 ARG 164 HB3 -0.40 0.20 0.10 -0.04 1.80 1.65 2dpyA1 ARG 164 HG2 -1.37 0.02 -0.15 -0.04 1.67 0.13 2dpyA1 ARG 164 HG3 -0.46 -0.14 0.01 -0.04 1.67 1.04 2dpyA1 ARG 164 HD2 -0.82 -0.02 -0.01 -0.04 3.22 2.33 2dpyA1 ARG 164 HD3 -0.38 -0.10 -0.05 -0.04 3.22 2.65 2dpyA1 ALA 165 H -0.13 0.23 -0.10 -0.55 8.40 7.86 2dpyA1 ALA 165 HA 0.01 0.10 0.30 -0.75 4.34 3.99 2dpyA1 ALA 165 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 2dpyA1 ILE 166 H 0.03 0.13 -0.42 -0.55 8.25 7.44 2dpyA1 ILE 166 HA 0.09 0.09 0.36 -0.75 4.18 3.97 2dpyA1 ILE 166 HB 0.08 0.02 0.04 -0.04 1.89 1.99 2dpyA1 ILE 166 HG12 0.10 0.03 -0.13 -0.04 1.49 1.45 2dpyA1 ILE 166 HG13 0.05 -0.08 -0.13 -0.04 1.21 1.01 2dpyA1 ILE 166 HG23 0.17 0.02 -0.20 -0.04 0.93 0.88 2dpyA1 ILE 166 HD13 0.05 0.00 -0.10 -0.04 0.88 0.79 2dpyA1 ASN 167 H 0.10 0.55 0.01 -0.55 8.53 8.64 2dpyA1 ASN 167 HA 0.36 -0.03 0.33 -0.75 4.76 4.67 2dpyA1 ASN 167 HB2 0.07 0.14 0.06 -0.04 2.88 3.11 2dpyA1 ASN 167 HB3 0.21 -0.01 -0.07 -0.04 2.79 2.88 2dpyA1 ASN 167 HD21 0.19 -0.32 -0.07 -0.04 7.03 6.78 2dpyA1 ASN 167 HD22 0.14 0.28 -0.30 -0.04 7.74 7.81 2dpyA1 ALA 168 H 0.07 0.60 -0.29 -0.55 8.40 8.24 2dpyA1 ALA 168 HA 0.10 0.06 0.51 -0.75 4.34 4.26 2dpyA1 ALA 168 HB3 0.18 0.00 -0.06 -0.04 1.41 1.49 2dpyA1 LEU 169 H 0.09 0.44 -0.11 -0.55 8.37 8.25 2dpyA1 LEU 169 HA 0.09 0.17 0.94 -0.75 4.35 4.80 2dpyA1 LEU 169 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 2dpyA1 LEU 169 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.62 2dpyA1 LEU 169 HG -0.10 0.02 -0.06 -0.04 1.64 1.45 2dpyA1 LEU 169 HD13 -0.77 -0.01 -0.06 -0.04 0.93 0.05 2dpyA1 LEU 169 HD23 -0.23 0.02 -0.34 -0.04 0.89 0.30 2dpyA1 LEU 170 H 0.11 0.51 -0.14 -0.55 8.37 8.30 2dpyA1 LEU 170 HA 0.06 0.08 0.61 -0.75 4.35 4.34 2dpyA1 LEU 170 HB2 0.09 -0.07 0.05 -0.04 1.64 1.66 2dpyA1 LEU 170 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 2dpyA1 LEU 170 HG 0.05 -0.02 -0.63 -0.04 1.64 1.00 2dpyA1 LEU 170 HD13 0.07 -0.04 -0.20 -0.04 0.93 0.72 2dpyA1 LEU 170 HD23 0.03 0.04 -0.13 -0.04 0.89 0.79 2dpyA1 THR 171 H 0.12 0.10 -0.17 -0.55 8.28 7.78 2dpyA1 THR 171 HA 0.21 0.02 0.27 -0.75 4.39 4.14 2dpyA1 THR 171 HB 0.08 -0.09 -0.05 -0.04 4.32 4.21 2dpyA1 THR 171 HG23 0.17 0.00 -0.14 -0.04 1.22 1.20 2dpyA1 VAL 172 H 0.12 0.15 0.13 -0.55 8.24 8.09 2dpyA1 VAL 172 HA 0.02 0.11 0.82 -0.75 4.13 4.32 2dpyA1 VAL 172 HB 0.13 -0.01 0.11 -0.04 2.12 2.31 2dpyA1 VAL 172 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 2dpyA1 VAL 172 HG23 0.18 0.03 -0.09 -0.04 0.95 1.03 2dpyA1 GLY 173 H -0.02 0.10 0.07 -0.55 8.43 8.04 2dpyA1 GLY 173 HA2 -0.04 0.17 0.67 -0.51 4.01 4.29 2dpyA1 GLY 173 HA3 -0.04 0.07 0.19 -0.51 4.01 3.72 2dpyA1 ARG 174 H -0.03 0.74 0.21 -0.55 8.46 8.82 2dpyA1 ARG 174 HA -0.04 0.02 0.49 -0.75 4.34 4.05 2dpyA1 ARG 174 HB2 -0.07 0.05 -0.10 -0.04 1.90 1.74 2dpyA1 ARG 174 HB3 -0.04 -0.06 0.14 -0.04 1.80 1.80 2dpyA1 ARG 174 HG2 -0.09 -0.00 -0.29 -0.04 1.67 1.24 2dpyA1 ARG 174 HG3 -0.14 0.01 -0.08 -0.04 1.67 1.42 2dpyA1 ARG 174 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2dpyA1 ARG 174 HD3 -0.43 0.02 -0.09 -0.04 3.22 2.67 2dpyA1 GLY 175 H -0.04 0.13 0.16 -0.55 8.43 8.14 2dpyA1 GLY 175 HA2 -0.06 0.30 0.27 -0.51 4.01 4.01 2dpyA1 GLY 175 HA3 -0.07 0.09 0.79 -0.51 4.01 4.31 2dpyA1 GLN 176 H -0.05 0.22 0.02 -0.55 8.47 8.11 2dpyA1 GLN 176 HA -0.05 0.16 0.66 -0.75 4.36 4.38 2dpyA1 GLN 176 HB2 -0.05 0.01 0.04 -0.04 2.15 2.11 2dpyA1 GLN 176 HB3 -0.09 -0.02 0.00 -0.04 2.02 1.87 2dpyA1 GLN 176 HG2 -0.07 0.03 -0.00 -0.04 2.40 2.32 2dpyA1 GLN 176 HG3 -0.05 0.05 0.09 -0.04 2.39 2.45 2dpyA1 GLN 176 HE21 -0.04 -0.10 0.08 -0.04 6.97 6.87 2dpyA1 GLN 176 HE22 -0.05 0.41 0.09 -0.04 7.69 8.10 2dpyA1 ARG 177 H -0.04 0.17 0.20 -0.55 8.46 8.23 2dpyA1 ARG 177 HA -0.02 0.16 0.97 -0.75 4.34 4.70 2dpyA1 ARG 177 HB2 0.02 -0.04 0.24 -0.04 1.90 2.08 2dpyA1 ARG 177 HB3 0.10 -0.02 0.05 -0.04 1.80 1.90 2dpyA1 ARG 177 HG2 0.15 0.07 -0.04 -0.04 1.67 1.80 2dpyA1 ARG 177 HG3 0.07 -0.03 -0.18 -0.04 1.67 1.49 2dpyA1 ARG 177 HD2 0.01 0.34 -0.35 -0.04 3.22 3.17 2dpyA1 ARG 177 HD3 -0.01 -0.08 -0.10 -0.04 3.22 2.99 2dpyA1 MET 178 H -0.29 0.82 0.34 -0.55 8.47 8.79 2dpyA1 MET 178 HA -0.05 0.30 1.00 -0.75 4.52 5.01 2dpyA1 MET 178 HB2 -1.39 0.00 0.03 -0.04 2.15 0.75 2dpyA1 MET 178 HB3 -0.27 -0.02 -0.02 -0.04 2.03 1.68 2dpyA1 MET 178 HG2 -0.34 -0.08 -0.39 -0.04 2.63 1.78 2dpyA1 MET 178 HG3 -0.49 -0.01 -0.14 -0.04 2.56 1.88 2dpyA1 MET 178 HE3 0.03 -0.00 -0.15 -0.04 2.10 1.94 2dpyA1 GLY 179 H 0.20 0.37 0.39 -0.55 8.43 8.84 2dpyA1 GLY 179 HA2 0.22 0.33 1.10 -0.51 4.01 5.15 2dpyA1 GLY 179 HA3 0.50 0.03 0.38 -0.51 4.01 4.41 2dpyA1 LEU 180 H 0.12 0.50 0.24 -0.55 8.37 8.68 2dpyA1 LEU 180 HA 0.33 0.28 0.95 -0.75 4.35 5.16 2dpyA1 LEU 180 HB2 0.29 0.06 -0.13 -0.04 1.64 1.82 2dpyA1 LEU 180 HB3 0.12 -0.12 0.09 -0.04 1.64 1.69 2dpyA1 LEU 180 HG 0.11 -0.11 -0.22 -0.04 1.64 1.37 2dpyA1 LEU 180 HD13 0.17 0.09 -0.08 -0.04 0.93 1.07 2dpyA1 LEU 180 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2dpyA1 PHE 181 H 0.51 0.77 0.26 -0.55 8.34 9.33 2dpyA1 PHE 181 HA 0.05 0.21 1.05 -0.75 4.62 5.17 2dpyA1 PHE 181 HB2 0.06 0.02 0.13 -0.04 3.15 3.31 2dpyA1 PHE 181 HB3 0.03 -0.06 0.00 -0.04 3.06 2.99 2dpyA1 PHE 181 HD2 0.03 -0.05 -0.25 -0.04 7.28 6.96 2dpyA1 PHE 181 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 2dpyA1 PHE 181 HZ -0.13 0.06 -0.19 -0.04 7.32 7.03 2dpyA1 ALA 182 H 0.04 0.59 0.43 -0.55 8.40 8.91 2dpyA1 ALA 182 HA 0.10 0.16 0.80 -0.75 4.34 4.65 2dpyA1 ALA 182 HB3 0.08 0.00 -0.07 -0.04 1.41 1.38 2dpyA1 GLY 183 H 0.07 0.16 0.16 -0.55 8.43 8.28 2dpyA1 GLY 183 HA2 0.04 0.10 0.90 -0.51 4.01 4.54 2dpyA1 GLY 183 HA3 0.05 0.09 0.48 -0.51 4.01 4.12 2dpyA1 SER 184 H 0.03 0.17 0.20 -0.55 8.46 8.33 2dpyA1 SER 184 HA 0.03 0.02 0.65 -0.75 4.49 4.44 2dpyA1 SER 184 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 2dpyA1 SER 184 HB3 0.03 0.06 0.15 -0.04 3.93 4.12 2dpyA1 GLY 185 H 0.04 0.06 0.19 -0.55 8.43 8.17 2dpyA1 GLY 185 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 2dpyA1 GLY 185 HA3 0.05 0.20 0.48 -0.51 4.01 4.23 2dpyA1 VAL 186 H 0.07 0.01 -0.10 -0.55 8.24 7.67 2dpyA1 VAL 186 HA 0.17 0.38 0.99 -0.75 4.13 4.92 2dpyA1 VAL 186 HB 0.12 0.08 -0.01 -0.04 2.12 2.26 2dpyA1 VAL 186 HG13 0.08 0.03 -0.31 -0.04 0.97 0.72 2dpyA1 VAL 186 HG23 0.08 0.02 -0.14 -0.04 0.95 0.86 2dpyA1 GLY 187 H 0.06 -0.06 0.01 -0.55 8.43 7.89 2dpyA1 GLY 187 HA2 -0.03 0.03 0.25 -0.51 4.01 3.75 2dpyA1 GLY 187 HA3 0.05 0.32 0.72 -0.51 4.01 4.58 2dpyA1 LYS 188 H 0.05 0.00 0.01 -0.55 8.42 7.93 2dpyA1 LYS 188 HA 0.04 0.16 0.28 -0.75 4.32 4.05 2dpyA1 LYS 188 HB2 0.04 0.07 0.04 -0.04 1.87 1.98 2dpyA1 LYS 188 HB3 0.03 -0.11 0.11 -0.04 1.79 1.77 2dpyA1 LYS 188 HG2 0.01 0.04 -0.34 -0.04 1.46 1.12 2dpyA1 LYS 188 HG3 0.03 0.06 -0.07 -0.04 1.46 1.44 2dpyA1 LYS 188 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 2dpyA1 LYS 188 HD3 0.00 0.04 -0.06 -0.04 1.68 1.63 2dpyA1 LYS 188 HE2 0.00 -0.10 -0.03 -0.04 2.99 2.82 2dpyA1 LYS 188 HE3 -0.03 0.05 -0.12 -0.04 2.99 2.85 2dpyA1 SER 189 H 0.03 0.02 -0.10 -0.55 8.46 7.86 2dpyA1 SER 189 HA 0.10 0.13 0.37 -0.75 4.49 4.34 2dpyA1 SER 189 HB2 0.06 -0.06 0.03 -0.04 3.95 3.94 2dpyA1 SER 189 HB3 0.22 0.13 -0.07 -0.04 3.93 4.17 2dpyA1 VAL 190 H -0.01 -0.02 -0.29 -0.55 8.24 7.37 2dpyA1 VAL 190 HA -0.10 0.15 0.40 -0.75 4.13 3.83 2dpyA1 VAL 190 HB -0.11 -0.00 0.06 -0.04 2.12 2.04 2dpyA1 VAL 190 HG13 -0.18 0.04 -0.07 -0.04 0.97 0.72 2dpyA1 VAL 190 HG23 -0.12 -0.00 -0.01 -0.04 0.95 0.78 2dpyA1 LEU 191 H -0.02 0.41 -0.31 -0.55 8.37 7.91 2dpyA1 LEU 191 HA -0.06 0.10 0.46 -0.75 4.35 4.10 2dpyA1 LEU 191 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 2dpyA1 LEU 191 HB3 -0.01 0.10 0.12 -0.04 1.64 1.81 2dpyA1 LEU 191 HG -0.09 0.02 -0.24 -0.04 1.64 1.28 2dpyA1 LEU 191 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2dpyA1 LEU 191 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 2dpyA1 LEU 192 H 0.00 0.42 -0.08 -0.55 8.37 8.16 2dpyA1 LEU 192 HA -0.10 0.02 0.35 -0.75 4.35 3.87 2dpyA1 LEU 192 HB2 0.17 0.08 0.09 -0.04 1.64 1.95 2dpyA1 LEU 192 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 2dpyA1 LEU 192 HG -0.01 0.15 0.01 -0.04 1.64 1.74 2dpyA1 LEU 192 HD13 -0.07 -0.04 -0.12 -0.04 0.93 0.66 2dpyA1 LEU 192 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.67 2dpyA1 GLY 193 H -0.02 0.28 -0.48 -0.55 8.43 7.66 2dpyA1 GLY 193 HA2 -0.18 0.04 0.29 -0.51 4.01 3.65 2dpyA1 GLY 193 HA3 -0.22 0.06 0.18 -0.51 4.01 3.53 2dpyA1 MET 194 H -0.16 0.33 -0.17 -0.55 8.47 7.93 2dpyA1 MET 194 HA -0.41 0.13 0.46 -0.75 4.52 3.94 2dpyA1 MET 194 HB2 -0.10 0.01 0.16 -0.04 2.15 2.18 2dpyA1 MET 194 HB3 -0.03 0.01 0.01 -0.04 2.03 1.99 2dpyA1 MET 194 HG2 -0.19 0.14 0.11 -0.04 2.63 2.64 2dpyA1 MET 194 HG3 -0.15 0.20 0.14 -0.04 2.56 2.70 2dpyA1 MET 194 HE3 -0.09 -0.04 -0.14 -0.04 2.10 1.79 2dpyA1 MET 195 H -0.14 0.41 -0.18 -0.55 8.47 8.01 2dpyA1 MET 195 HA -0.07 0.17 0.47 -0.75 4.52 4.33 2dpyA1 MET 195 HB2 -0.20 0.06 0.06 -0.04 2.15 2.03 2dpyA1 MET 195 HB3 -0.20 -0.05 -0.01 -0.04 2.03 1.73 2dpyA1 MET 195 HG2 -0.15 0.01 -0.02 -0.04 2.63 2.44 2dpyA1 MET 195 HG3 -0.20 0.22 0.01 -0.04 2.56 2.55 2dpyA1 MET 195 HE3 -0.68 -0.01 -0.16 -0.04 2.10 1.20 2dpyA1 ALA 196 H -0.12 0.49 -0.23 -0.55 8.40 8.00 2dpyA1 ALA 196 HA -0.06 0.00 0.32 -0.75 4.34 3.85 2dpyA1 ALA 196 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 2dpyA1 ARG 197 H -0.27 0.18 -0.67 -0.55 8.46 7.14 2dpyA1 ARG 197 HA -0.15 0.19 0.90 -0.75 4.34 4.53 2dpyA1 ARG 197 HB2 -0.65 0.11 0.14 -0.04 1.90 1.46 2dpyA1 ARG 197 HB3 -0.56 -0.10 -0.02 -0.04 1.80 1.09 2dpyA1 ARG 197 HG2 -0.16 -0.12 -0.00 -0.04 1.67 1.34 2dpyA1 ARG 197 HG3 -0.20 -0.05 -0.14 -0.04 1.67 1.23 2dpyA1 ARG 197 HD2 -0.16 0.09 0.05 -0.04 3.22 3.16 2dpyA1 ARG 197 HD3 -0.28 0.06 -0.01 -0.04 3.22 2.95 2dpyA1 TYR 198 H -0.19 0.41 0.05 -0.55 8.29 8.02 2dpyA1 TYR 198 HA -0.02 0.20 0.90 -0.75 4.56 4.89 2dpyA1 TYR 198 HB2 -0.04 0.13 0.02 -0.04 3.06 3.14 2dpyA1 TYR 198 HB3 -0.02 -0.23 -0.02 -0.04 2.98 2.68 2dpyA1 TYR 198 HD2 -0.03 0.09 -0.15 -0.04 7.15 7.02 2dpyA1 TYR 198 HE2 -0.03 0.05 -0.15 -0.04 6.85 6.68 2dpyA1 THR 199 H 0.02 0.46 0.07 -0.55 8.28 8.29 2dpyA1 THR 199 HA 0.06 0.13 0.37 -0.75 4.39 4.20 2dpyA1 THR 199 HB 0.00 0.08 -0.02 -0.04 4.32 4.35 2dpyA1 THR 199 HG23 0.04 -0.04 -0.30 -0.04 1.22 0.88 2dpyA1 ARG 200 H 0.04 0.30 0.19 -0.55 8.46 8.44 2dpyA1 ARG 200 HA 0.03 0.23 0.64 -0.75 4.34 4.48 2dpyA1 ARG 200 HB2 0.00 -0.18 0.30 -0.04 1.90 1.98 2dpyA1 ARG 200 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 2dpyA1 ARG 200 HG2 0.04 0.12 0.05 -0.04 1.67 1.84 2dpyA1 ARG 200 HG3 0.03 -0.18 0.11 -0.04 1.67 1.59 2dpyA1 ARG 200 HD2 0.02 -0.06 0.04 -0.04 3.22 3.18 2dpyA1 ARG 200 HD3 0.03 0.16 0.03 -0.04 3.22 3.40 2dpyA1 ALA 201 H 0.01 0.50 -0.16 -0.55 8.40 8.21 2dpyA1 ALA 201 HA 0.04 0.09 0.80 -0.75 4.34 4.52 2dpyA1 ALA 201 HB3 0.01 0.02 -0.16 -0.04 1.41 1.24 2dpyA1 ASP 202 H 0.03 0.51 0.33 -0.55 8.40 8.72 2dpyA1 ASP 202 HA -0.02 0.10 0.66 -0.75 4.63 4.62 2dpyA1 ASP 202 HB2 -0.06 0.03 0.18 -0.04 2.71 2.81 2dpyA1 ASP 202 HB3 -0.06 0.02 0.06 -0.04 2.70 2.67 2dpyA1 VAL 203 H -0.09 0.30 0.24 -0.55 8.24 8.13 2dpyA1 VAL 203 HA -0.19 0.41 0.94 -0.75 4.13 4.54 2dpyA1 VAL 203 HB -0.44 -0.10 -0.14 -0.04 2.12 1.40 2dpyA1 VAL 203 HG13 -0.75 0.03 -0.06 -0.04 0.97 0.15 2dpyA1 VAL 203 HG23 -0.61 0.01 -0.27 -0.04 0.95 0.03 2dpyA1 ILE 204 H -0.14 0.53 0.35 -0.55 8.25 8.44 2dpyA1 ILE 204 HA -0.05 0.17 1.06 -0.75 4.18 4.61 2dpyA1 ILE 204 HB -0.05 0.08 0.08 -0.04 1.89 1.96 2dpyA1 ILE 204 HG12 -0.03 -0.09 -0.06 -0.04 1.49 1.26 2dpyA1 ILE 204 HG13 -0.05 -0.09 -0.56 -0.04 1.21 0.47 2dpyA1 ILE 204 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 2dpyA1 ILE 204 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 2dpyA1 VAL 205 H -0.03 0.56 0.34 -0.55 8.24 8.56 2dpyA1 VAL 205 HA -0.01 0.27 1.13 -0.75 4.13 4.77 2dpyA1 VAL 205 HB 0.00 0.03 0.07 -0.04 2.12 2.19 2dpyA1 VAL 205 HG13 0.08 0.00 -0.25 -0.04 0.97 0.77 2dpyA1 VAL 205 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 2dpyA1 VAL 206 H -0.01 0.87 0.41 -0.55 8.24 8.97 2dpyA1 VAL 206 HA -0.05 0.21 1.17 -0.75 4.13 4.70 2dpyA1 VAL 206 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 2dpyA1 VAL 206 HG13 -0.20 -0.04 -0.24 -0.04 0.97 0.45 2dpyA1 VAL 206 HG23 0.08 0.01 -0.20 -0.04 0.95 0.79 2dpyA1 GLY 207 H -0.08 0.81 0.38 -0.55 8.43 8.99 2dpyA1 GLY 207 HA2 -0.04 0.24 0.96 -0.51 4.01 4.66 2dpyA1 GLY 207 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 2dpyA1 LEU 208 H -0.04 0.85 0.24 -0.55 8.37 8.87 2dpyA1 LEU 208 HA -0.12 0.21 0.86 -0.75 4.35 4.55 2dpyA1 LEU 208 HB2 -0.06 0.00 0.20 -0.04 1.64 1.74 2dpyA1 LEU 208 HB3 -0.10 -0.14 0.05 -0.04 1.64 1.40 2dpyA1 LEU 208 HG -0.18 0.09 -0.31 -0.04 1.64 1.20 2dpyA1 LEU 208 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2dpyA1 LEU 208 HD23 -0.56 0.01 -0.10 -0.04 0.89 0.21 2dpyA1 ILE 209 H -0.03 0.67 0.26 -0.55 8.25 8.59 2dpyA1 ILE 209 HA 0.02 0.24 0.93 -0.75 4.18 4.61 2dpyA1 ILE 209 HB 0.04 -0.19 0.27 -0.04 1.89 1.97 2dpyA1 ILE 209 HG12 -0.01 -0.01 -0.28 -0.04 1.49 1.15 2dpyA1 ILE 209 HG13 0.02 0.03 -0.08 -0.04 1.21 1.14 2dpyA1 ILE 209 HG23 0.11 0.02 -0.13 -0.04 0.93 0.89 2dpyA1 ILE 209 HD13 0.03 0.07 -0.38 -0.04 0.88 0.56 2dpyA1 GLY 210 H 0.01 1.15 0.33 -0.55 8.43 9.37 2dpyA1 GLY 210 HA2 0.01 0.08 0.04 -0.51 4.01 3.62 2dpyA1 GLY 210 HA3 0.01 0.05 0.44 -0.51 4.01 4.01 2dpyA1 GLU 211 H -0.02 0.16 -0.47 -0.55 8.60 7.73 2dpyA1 GLU 211 HA -0.01 0.09 0.55 -0.75 4.29 4.17 2dpyA1 GLU 211 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.92 2dpyA1 GLU 211 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.85 2dpyA1 GLU 211 HG2 -0.05 0.13 -0.25 -0.04 2.34 2.12 2dpyA1 GLU 211 HG3 -0.11 0.06 -0.06 -0.04 2.34 2.20 2dpyA1 ARG 212 H -0.00 0.14 0.14 -0.55 8.46 8.18 2dpyA1 ARG 212 HA 0.00 0.05 0.50 -0.75 4.34 4.13 2dpyA1 ARG 212 HB2 0.01 -0.06 0.13 -0.04 1.90 1.94 2dpyA1 ARG 212 HB3 0.01 0.02 0.10 -0.04 1.80 1.88 2dpyA1 ARG 212 HG2 0.00 0.08 0.07 -0.04 1.67 1.78 2dpyA1 ARG 212 HG3 0.00 0.00 0.12 -0.04 1.67 1.76 2dpyA1 ARG 212 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 2dpyA1 ARG 212 HD3 0.01 0.04 0.04 -0.04 3.22 3.26 2dpyA1 GLY 213 H 0.01 0.18 0.20 -0.55 8.43 8.27 2dpyA1 GLY 213 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 2dpyA1 GLY 213 HA3 0.01 0.15 0.36 -0.51 4.01 4.02 2dpyA1 ARG 214 H 0.01 0.12 -0.12 -0.55 8.46 7.92 2dpyA1 ARG 214 HA 0.02 0.16 0.49 -0.75 4.34 4.25 2dpyA1 ARG 214 HB2 0.01 0.08 0.06 -0.04 1.90 2.01 2dpyA1 ARG 214 HB3 0.01 0.05 0.07 -0.04 1.80 1.90 2dpyA1 ARG 214 HG2 0.01 -0.07 0.00 -0.04 1.67 1.57 2dpyA1 ARG 214 HG3 0.02 -0.00 -0.20 -0.04 1.67 1.44 2dpyA1 ARG 214 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 2dpyA1 ARG 214 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2dpyA1 GLU 215 H 0.02 0.17 -0.38 -0.55 8.60 7.86 2dpyA1 GLU 215 HA 0.04 0.11 0.50 -0.75 4.29 4.18 2dpyA1 GLU 215 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 2dpyA1 GLU 215 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 2dpyA1 GLU 215 HG2 0.02 0.05 -0.06 -0.04 2.34 2.31 2dpyA1 GLU 215 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 2dpyA1 VAL 216 H 0.02 0.43 -0.16 -0.55 8.24 7.98 2dpyA1 VAL 216 HA 0.04 0.04 0.37 -0.75 4.13 3.83 2dpyA1 VAL 216 HB 0.02 0.11 0.17 -0.04 2.12 2.38 2dpyA1 VAL 216 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 2dpyA1 VAL 216 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 2dpyA1 LYS 217 H 0.04 0.59 -0.03 -0.55 8.42 8.46 2dpyA1 LYS 217 HA 0.04 0.08 0.30 -0.75 4.32 3.99 2dpyA1 LYS 217 HB2 0.02 0.03 0.09 -0.04 1.87 1.98 2dpyA1 LYS 217 HB3 0.03 0.00 0.12 -0.04 1.79 1.90 2dpyA1 LYS 217 HG2 0.02 -0.02 -0.30 -0.04 1.46 1.12 2dpyA1 LYS 217 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2dpyA1 LYS 217 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2dpyA1 LYS 217 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.59 2dpyA1 LYS 217 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2dpyA1 LYS 217 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2dpyA1 ASP 218 H 0.05 0.41 -0.41 -0.55 8.40 7.90 2dpyA1 ASP 218 HA 0.01 0.05 0.48 -0.75 4.63 4.42 2dpyA1 ASP 218 HB2 0.02 0.09 0.13 -0.04 2.71 2.92 2dpyA1 ASP 218 HB3 0.05 -0.00 0.13 -0.04 2.70 2.84 2dpyA1 PHE 219 H 0.17 0.57 -0.25 -0.55 8.34 8.28 2dpyA1 PHE 219 HA -0.03 -0.06 0.46 -0.75 4.62 4.23 2dpyA1 PHE 219 HB2 -0.02 -0.08 0.09 -0.04 3.15 3.09 2dpyA1 PHE 219 HB3 -0.02 0.13 0.19 -0.04 3.06 3.31 2dpyA1 PHE 219 HD2 -0.04 -0.03 -0.20 -0.04 7.28 6.98 2dpyA1 PHE 219 HE2 -0.06 0.05 -0.16 -0.04 7.38 7.18 2dpyA1 PHE 219 HZ -0.07 0.09 -0.21 -0.04 7.32 7.09 2dpyA1 ILE 220 H 0.16 0.59 -0.07 -0.55 8.25 8.38 2dpyA1 ILE 220 HA 0.02 0.07 0.39 -0.75 4.18 3.90 2dpyA1 ILE 220 HB 0.06 0.01 0.07 -0.04 1.89 1.99 2dpyA1 ILE 220 HG12 0.14 0.05 -0.07 -0.04 1.49 1.57 2dpyA1 ILE 220 HG13 0.26 -0.06 -0.04 -0.04 1.21 1.33 2dpyA1 ILE 220 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 2dpyA1 ILE 220 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.72 2dpyA1 GLU 221 H -0.00 0.47 -0.15 -0.55 8.60 8.38 2dpyA1 GLU 221 HA -0.03 0.16 0.57 -0.75 4.29 4.24 2dpyA1 GLU 221 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 2dpyA1 GLU 221 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 2dpyA1 GLU 221 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 2dpyA1 GLU 221 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2dpyA1 ASN 222 H -0.05 0.53 0.07 -0.55 8.53 8.53 2dpyA1 ASN 222 HA -0.04 0.23 0.94 -0.75 4.76 5.14 2dpyA1 ASN 222 HB2 -0.03 0.04 0.09 -0.04 2.88 2.93 2dpyA1 ASN 222 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.72 2dpyA1 ASN 222 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 2dpyA1 ASN 222 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 2dpyA1 ILE 223 H -0.20 0.27 0.09 -0.55 8.25 7.86 2dpyA1 ILE 223 HA -0.19 0.07 0.56 -0.75 4.18 3.85 2dpyA1 ILE 223 HB -0.92 0.17 0.18 -0.04 1.89 1.28 2dpyA1 ILE 223 HG12 -0.12 0.11 -0.05 -0.04 1.49 1.39 2dpyA1 ILE 223 HG13 -0.01 -0.11 -0.08 -0.04 1.21 0.97 2dpyA1 ILE 223 HG23 -0.31 0.01 -0.10 -0.04 0.93 0.49 2dpyA1 ILE 223 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 2dpyA1 LEU 224 H -0.46 0.50 0.01 -0.55 8.37 7.87 2dpyA1 LEU 224 HA -0.28 0.10 0.43 -0.75 4.35 3.84 2dpyA1 LEU 224 HB2 -0.41 0.09 0.11 -0.04 1.64 1.39 2dpyA1 LEU 224 HB3 -0.15 0.16 -0.06 -0.04 1.64 1.55 2dpyA1 LEU 224 HG -0.12 -0.06 -0.28 -0.04 1.64 1.15 2dpyA1 LEU 224 HD13 -0.28 -0.01 -0.15 -0.04 0.93 0.45 2dpyA1 LEU 224 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.65 2dpyA1 GLY 225 H -0.12 0.13 -0.36 -0.55 8.43 7.53 2dpyA1 GLY 225 HA2 -0.05 0.19 0.28 -0.51 4.01 3.92 2dpyA1 GLY 225 HA3 -0.04 0.07 0.40 -0.51 4.01 3.93 2dpyA1 PRO 226 HA -0.02 0.14 0.58 -0.51 4.44 4.62 2dpyA1 PRO 226 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 2dpyA1 PRO 226 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2dpyA1 PRO 226 HG2 -0.02 0.01 0.12 -0.04 2.03 2.10 2dpyA1 PRO 226 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 2dpyA1 PRO 226 HD2 -0.02 0.13 0.25 -0.04 3.68 4.00 2dpyA1 PRO 226 HD3 -0.02 0.14 0.19 -0.04 3.65 3.92 2dpyA1 ASP 227 H -0.02 0.14 -0.00 -0.55 8.40 7.97 2dpyA1 ASP 227 HA -0.01 0.10 0.53 -0.75 4.63 4.48 2dpyA1 ASP 227 HB2 -0.01 0.09 0.05 -0.04 2.71 2.80 2dpyA1 ASP 227 HB3 0.00 0.05 0.06 -0.04 2.70 2.77 2dpyA1 GLY 228 H -0.06 0.26 -0.21 -0.55 8.43 7.88 2dpyA1 GLY 228 HA2 -0.07 0.18 0.43 -0.51 4.01 4.05 2dpyA1 GLY 228 HA3 -0.10 0.10 0.21 -0.51 4.01 3.72 2dpyA1 ARG 229 H -0.05 0.32 -0.39 -0.55 8.46 7.80 2dpyA1 ARG 229 HA -0.02 0.01 0.34 -0.75 4.34 3.92 2dpyA1 ARG 229 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 2dpyA1 ARG 229 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.70 2dpyA1 ARG 229 HG2 -0.02 -0.12 -0.02 -0.04 1.67 1.48 2dpyA1 ARG 229 HG3 -0.04 0.39 0.05 -0.04 1.67 2.03 2dpyA1 ARG 229 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.03 2dpyA1 ARG 229 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2dpyA1 ALA 230 H -0.02 0.36 -0.20 -0.55 8.40 8.00 2dpyA1 ALA 230 HA -0.01 0.02 0.39 -0.75 4.34 3.99 2dpyA1 ALA 230 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 2dpyA1 ARG 231 H -0.03 0.28 -0.54 -0.55 8.46 7.62 2dpyA1 ARG 231 HA -0.05 0.15 0.90 -0.75 4.34 4.58 2dpyA1 ARG 231 HB2 -0.05 -0.01 0.17 -0.04 1.90 1.98 2dpyA1 ARG 231 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.73 2dpyA1 ARG 231 HG2 -0.04 0.12 0.10 -0.04 1.67 1.81 2dpyA1 ARG 231 HG3 -0.05 -0.07 -0.12 -0.04 1.67 1.39 2dpyA1 ARG 231 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 2dpyA1 ARG 231 HD3 -0.04 0.18 0.07 -0.04 3.22 3.39 2dpyA1 SER 232 H -0.03 0.49 -0.13 -0.55 8.46 8.25 2dpyA1 SER 232 HA -0.08 0.10 1.08 -0.75 4.49 4.84 2dpyA1 SER 232 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2dpyA1 SER 232 HB3 -0.03 0.02 -0.16 -0.04 3.93 3.71 2dpyA1 VAL 233 H -0.01 0.67 0.50 -0.55 8.24 8.85 2dpyA1 VAL 233 HA 0.02 0.30 1.01 -0.75 4.13 4.71 2dpyA1 VAL 233 HB 0.05 -0.10 0.15 -0.04 2.12 2.17 2dpyA1 VAL 233 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 2dpyA1 VAL 233 HG23 0.15 0.04 -0.39 -0.04 0.95 0.72 2dpyA1 VAL 234 H 0.02 0.65 0.30 -0.55 8.24 8.67 2dpyA1 VAL 234 HA 0.01 0.21 1.15 -0.75 4.13 4.74 2dpyA1 VAL 234 HB 0.05 0.00 0.16 -0.04 2.12 2.29 2dpyA1 VAL 234 HG13 0.05 -0.04 -0.18 -0.04 0.97 0.76 2dpyA1 VAL 234 HG23 0.08 0.01 -0.19 -0.04 0.95 0.82 2dpyA1 ILE 235 H -0.01 0.75 0.36 -0.55 8.25 8.80 2dpyA1 ILE 235 HA 0.04 0.35 0.92 -0.75 4.18 4.73 2dpyA1 ILE 235 HB -0.00 -0.11 0.15 -0.04 1.89 1.89 2dpyA1 ILE 235 HG12 -0.09 -0.01 -0.22 -0.04 1.49 1.13 2dpyA1 ILE 235 HG13 -0.16 -0.03 -0.20 -0.04 1.21 0.78 2dpyA1 ILE 235 HG23 0.13 0.02 -0.33 -0.04 0.93 0.70 2dpyA1 ILE 235 HD13 -0.10 0.04 -0.24 -0.04 0.88 0.54 2dpyA1 ALA 236 H 0.04 0.73 0.25 -0.55 8.40 8.87 2dpyA1 ALA 236 HA 0.00 0.17 1.15 -0.75 4.34 4.91 2dpyA1 ALA 236 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2dpyA1 ALA 237 H 0.01 0.82 0.21 -0.55 8.40 8.89 2dpyA1 ALA 237 HA 0.02 0.11 0.70 -0.75 4.34 4.41 2dpyA1 ALA 237 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 2dpyA1 PRO 238 HA 0.00 0.13 0.41 -0.51 4.44 4.47 2dpyA1 PRO 238 HB2 0.01 -0.12 -0.04 -0.04 2.28 2.08 2dpyA1 PRO 238 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2dpyA1 PRO 238 HG2 0.01 0.08 0.00 -0.04 2.03 2.08 2dpyA1 PRO 238 HG3 0.01 0.07 -0.02 -0.04 2.03 2.05 2dpyA1 PRO 238 HD2 0.01 0.08 0.06 -0.04 3.68 3.80 2dpyA1 PRO 238 HD3 0.02 0.30 -0.18 -0.04 3.65 3.74 2dpyA1 ALA 239 H 0.00 0.41 -0.22 -0.55 8.40 8.05 2dpyA1 ALA 239 HA 0.00 0.10 0.34 -0.75 4.34 4.03 2dpyA1 ALA 239 HB3 0.00 0.05 -0.06 -0.04 1.41 1.35 2dpyA1 ASP 240 H 0.00 -0.05 -0.24 -0.55 8.40 7.56 2dpyA1 ASP 240 HA -0.00 0.15 0.43 -0.75 4.63 4.46 2dpyA1 ASP 240 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 2dpyA1 ASP 240 HB3 0.00 -0.10 0.07 -0.04 2.70 2.63 2dpyA1 VAL 241 H 0.00 0.33 -0.58 -0.55 8.24 7.45 2dpyA1 VAL 241 HA 0.00 0.12 0.59 -0.75 4.13 4.09 2dpyA1 VAL 241 HB 0.01 0.20 -0.03 -0.04 2.12 2.25 2dpyA1 VAL 241 HG13 0.01 -0.05 -0.08 -0.04 0.97 0.81 2dpyA1 VAL 241 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2dpyA1 SER 242 H 0.00 0.11 0.14 -0.55 8.46 8.17 2dpyA1 SER 242 HA -0.01 0.23 0.52 -0.75 4.49 4.48 2dpyA1 SER 242 HB2 -0.01 0.18 0.15 -0.04 3.95 4.24 2dpyA1 SER 242 HB3 -0.00 -0.09 0.23 -0.04 3.93 4.03 2dpyA1 PRO 243 HA -0.01 0.06 0.41 -0.51 4.44 4.39 2dpyA1 PRO 243 HB2 -0.04 0.10 0.02 -0.04 2.28 2.32 2dpyA1 PRO 243 HB3 -0.03 0.06 0.18 -0.04 2.02 2.19 2dpyA1 PRO 243 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.03 2dpyA1 PRO 243 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 2dpyA1 PRO 243 HD2 -0.02 0.11 0.26 -0.04 3.68 4.00 2dpyA1 PRO 243 HD3 -0.02 0.25 0.22 -0.04 3.65 4.06 2dpyA1 LEU 244 H -0.01 0.16 -0.38 -0.55 8.37 7.60 2dpyA1 LEU 244 HA -0.01 0.11 0.42 -0.75 4.35 4.12 2dpyA1 LEU 244 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.57 2dpyA1 LEU 244 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.57 2dpyA1 LEU 244 HG -0.01 -0.02 -0.03 -0.04 1.64 1.53 2dpyA1 LEU 244 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 2dpyA1 LEU 244 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2dpyA1 LEU 245 H 0.00 0.24 -0.18 -0.55 8.37 7.89 2dpyA1 LEU 245 HA 0.02 0.07 0.42 -0.75 4.35 4.11 2dpyA1 LEU 245 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 2dpyA1 LEU 245 HB3 0.02 -0.05 0.03 -0.04 1.64 1.59 2dpyA1 LEU 245 HG 0.00 -0.01 0.02 -0.04 1.64 1.62 2dpyA1 LEU 245 HD13 0.00 0.01 0.12 -0.04 0.93 1.01 2dpyA1 LEU 245 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2dpyA1 ARG 246 H 0.02 0.42 -0.29 -0.55 8.46 8.06 2dpyA1 ARG 246 HA 0.05 0.03 0.49 -0.75 4.34 4.15 2dpyA1 ARG 246 HB2 0.02 0.12 0.09 -0.04 1.90 2.09 2dpyA1 ARG 246 HB3 0.06 -0.05 -0.08 -0.04 1.80 1.68 2dpyA1 ARG 246 HG2 0.03 0.09 -0.03 -0.04 1.67 1.72 2dpyA1 ARG 246 HG3 0.02 0.02 -0.22 -0.04 1.67 1.45 2dpyA1 ARG 246 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.08 2dpyA1 ARG 246 HD3 0.01 -0.12 -0.16 -0.04 3.22 2.91 2dpyA1 MET 247 H 0.04 0.46 -0.20 -0.55 8.47 8.22 2dpyA1 MET 247 HA 0.25 0.01 0.39 -0.75 4.52 4.41 2dpyA1 MET 247 HB2 0.03 0.13 0.20 -0.04 2.15 2.47 2dpyA1 MET 247 HB3 0.07 0.01 -0.02 -0.04 2.03 2.05 2dpyA1 MET 247 HG2 -0.05 0.21 0.08 -0.04 2.63 2.83 2dpyA1 MET 247 HG3 -0.06 -0.04 -0.05 -0.04 2.56 2.37 2dpyA1 MET 247 HE3 -0.13 0.01 -0.03 -0.04 2.10 1.91 2dpyA1 GLN 248 H 0.06 0.64 -0.06 -0.55 8.47 8.56 2dpyA1 GLN 248 HA 0.07 0.07 0.39 -0.75 4.36 4.14 2dpyA1 GLN 248 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 2dpyA1 GLN 248 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 2dpyA1 GLN 248 HG2 -0.01 0.04 -0.28 -0.04 2.40 2.11 2dpyA1 GLN 248 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.35 2dpyA1 GLN 248 HE21 -0.02 -0.03 -0.12 -0.04 6.97 6.76 2dpyA1 GLN 248 HE22 -0.00 0.02 -0.10 -0.04 7.69 7.57 2dpyA1 GLY 249 H 0.08 0.38 -0.51 -0.55 8.43 7.84 2dpyA1 GLY 249 HA2 0.14 0.02 0.38 -0.51 4.01 4.04 2dpyA1 GLY 249 HA3 0.08 0.02 0.24 -0.51 4.01 3.84 2dpyA1 ALA 250 H 0.11 0.48 -0.18 -0.55 8.40 8.26 2dpyA1 ALA 250 HA -0.01 -0.04 0.44 -0.75 4.34 3.98 2dpyA1 ALA 250 HB3 -0.09 0.02 0.08 -0.04 1.41 1.38 2dpyA1 ALA 251 H 0.09 0.41 -0.17 -0.55 8.40 8.19 2dpyA1 ALA 251 HA 0.04 0.07 0.42 -0.75 4.34 4.11 2dpyA1 ALA 251 HB3 0.09 0.04 0.08 -0.04 1.41 1.57 2dpyA1 TYR 252 H 0.18 0.46 -0.26 -0.55 8.29 8.12 2dpyA1 TYR 252 HA 0.01 0.09 0.45 -0.75 4.56 4.35 2dpyA1 TYR 252 HB2 0.01 0.17 0.13 -0.04 3.06 3.33 2dpyA1 TYR 252 HB3 0.01 -0.04 0.08 -0.04 2.98 2.99 2dpyA1 TYR 252 HD2 0.01 -0.03 -0.08 -0.04 7.15 7.01 2dpyA1 TYR 252 HE2 -0.00 -0.01 -0.15 -0.04 6.85 6.65 2dpyA1 ALA 253 H 0.04 0.48 -0.11 -0.55 8.40 8.27 2dpyA1 ALA 253 HA -0.17 0.05 0.34 -0.75 4.34 3.80 2dpyA1 ALA 253 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.29 2dpyA1 THR 254 H 0.01 0.40 -0.39 -0.55 8.28 7.75 2dpyA1 THR 254 HA 0.00 -0.02 0.37 -0.75 4.39 3.98 2dpyA1 THR 254 HB 0.02 0.19 0.11 -0.04 4.32 4.60 2dpyA1 THR 254 HG23 0.02 0.01 -0.15 -0.04 1.22 1.07 2dpyA1 ARG 255 H 0.04 0.46 -0.15 -0.55 8.46 8.26 2dpyA1 ARG 255 HA 0.03 0.09 0.39 -0.75 4.34 4.11 2dpyA1 ARG 255 HB2 0.09 0.21 0.14 -0.04 1.90 2.29 2dpyA1 ARG 255 HB3 0.15 0.02 0.08 -0.04 1.80 2.02 2dpyA1 ARG 255 HG2 0.10 0.02 -0.20 -0.04 1.67 1.55 2dpyA1 ARG 255 HG3 0.05 -0.13 -0.23 -0.04 1.67 1.32 2dpyA1 ARG 255 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.14 2dpyA1 ARG 255 HD3 0.05 0.13 -0.21 -0.04 3.22 3.14 2dpyA1 ILE 256 H -0.09 0.44 -0.39 -0.55 8.25 7.66 2dpyA1 ILE 256 HA -0.16 0.03 0.43 -0.75 4.18 3.73 2dpyA1 ILE 256 HB -0.13 0.11 0.06 -0.04 1.89 1.89 2dpyA1 ILE 256 HG12 -0.35 -0.02 -0.03 -0.04 1.49 1.05 2dpyA1 ILE 256 HG13 -0.47 0.24 0.02 -0.04 1.21 0.95 2dpyA1 ILE 256 HG23 -0.02 -0.04 -0.14 -0.04 0.93 0.69 2dpyA1 ILE 256 HD13 -0.90 -0.05 -0.18 -0.04 0.88 -0.28 2dpyA1 ALA 257 H 0.00 0.47 -0.22 -0.55 8.40 8.11 2dpyA1 ALA 257 HA 0.19 -0.02 0.38 -0.75 4.34 4.14 2dpyA1 ALA 257 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 2dpyA1 GLU 258 H 0.01 0.49 -0.35 -0.55 8.60 8.21 2dpyA1 GLU 258 HA 0.01 0.04 0.36 -0.75 4.29 3.95 2dpyA1 GLU 258 HB2 0.02 0.13 0.11 -0.04 2.09 2.32 2dpyA1 GLU 258 HB3 0.06 -0.05 -0.02 -0.04 1.99 1.93 2dpyA1 GLU 258 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2dpyA1 GLU 258 HG3 0.02 0.24 0.03 -0.04 2.34 2.58 2dpyA1 ASP 259 H -0.04 0.49 -0.27 -0.55 8.40 8.02 2dpyA1 ASP 259 HA -0.03 0.03 0.36 -0.75 4.63 4.24 2dpyA1 ASP 259 HB2 -0.10 0.13 0.06 -0.04 2.71 2.76 2dpyA1 ASP 259 HB3 -0.30 0.07 0.09 -0.04 2.70 2.52 2dpyA1 PHE 260 H -0.03 0.56 -0.24 -0.55 8.34 8.08 2dpyA1 PHE 260 HA -0.01 0.01 0.37 -0.75 4.62 4.23 2dpyA1 PHE 260 HB2 -0.03 0.12 0.06 -0.04 3.15 3.26 2dpyA1 PHE 260 HB3 -0.02 -0.08 -0.13 -0.04 3.06 2.78 2dpyA1 PHE 260 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.09 2dpyA1 PHE 260 HE2 -0.03 -0.04 -0.18 -0.04 7.38 7.09 2dpyA1 PHE 260 HZ -0.02 0.02 -0.18 -0.04 7.32 7.10 2dpyA1 ARG 261 H 0.10 0.55 -0.34 -0.55 8.46 8.21 2dpyA1 ARG 261 HA 0.02 0.19 0.46 -0.75 4.34 4.25 2dpyA1 ARG 261 HB2 -0.00 0.04 -0.05 -0.04 1.90 1.84 2dpyA1 ARG 261 HB3 0.02 0.24 0.14 -0.04 1.80 2.16 2dpyA1 ARG 261 HG2 0.02 0.00 -0.34 -0.04 1.67 1.31 2dpyA1 ARG 261 HG3 -0.05 -0.17 -0.42 -0.04 1.67 0.99 2dpyA1 ARG 261 HD2 -0.34 -0.08 -0.16 -0.04 3.22 2.60 2dpyA1 ARG 261 HD3 -0.16 -0.04 -0.24 -0.04 3.22 2.74 2dpyA1 ASP 262 H 0.05 0.47 -0.34 -0.55 8.40 8.04 2dpyA1 ASP 262 HA 0.09 -0.01 0.43 -0.75 4.63 4.39 2dpyA1 ASP 262 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 2dpyA1 ASP 262 HB3 0.04 -0.09 0.12 -0.04 2.70 2.73 2dpyA1 ARG 263 H 0.05 0.38 -0.62 -0.55 8.46 7.72 2dpyA1 ARG 263 HA 0.03 0.13 0.79 -0.75 4.34 4.53 2dpyA1 ARG 263 HB2 0.10 0.10 0.08 -0.04 1.90 2.14 2dpyA1 ARG 263 HB3 0.05 -0.07 0.15 -0.04 1.80 1.89 2dpyA1 ARG 263 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 2dpyA1 ARG 263 HG3 0.00 0.13 -0.13 -0.04 1.67 1.63 2dpyA1 ARG 263 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 2dpyA1 ARG 263 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.18 2dpyA1 GLY 264 H 0.02 0.38 -0.21 -0.55 8.43 8.07 2dpyA1 GLY 264 HA2 -0.03 -0.16 0.21 -0.51 4.01 3.52 2dpyA1 GLY 264 HA3 -0.02 0.12 0.54 -0.51 4.01 4.14 2dpyA1 GLN 265 H -0.00 0.42 -0.01 -0.55 8.47 8.33 2dpyA1 GLN 265 HA -0.13 0.13 0.76 -0.75 4.36 4.36 2dpyA1 GLN 265 HB2 0.10 0.11 -0.13 -0.04 2.15 2.19 2dpyA1 GLN 265 HB3 -0.05 -0.06 -0.14 -0.04 2.02 1.74 2dpyA1 GLN 265 HG2 0.06 0.04 -0.23 -0.04 2.40 2.24 2dpyA1 GLN 265 HG3 0.16 -0.04 -0.07 -0.04 2.39 2.40 2dpyA1 GLN 265 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 2dpyA1 GLN 265 HE22 -0.01 0.09 -0.29 -0.04 7.69 7.43 2dpyA1 HIS 266 H -0.09 0.16 0.20 -0.55 8.41 8.14 2dpyA1 HIS 266 HA -0.03 0.03 0.87 -0.75 4.63 4.76 2dpyA1 HIS 266 HB2 -0.00 -0.07 0.25 -0.04 3.26 3.40 2dpyA1 HIS 266 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 2dpyA1 HIS 266 HD2 0.04 -0.00 0.04 -0.04 6.97 7.00 2dpyA1 HIS 266 HE1 0.06 0.08 -0.06 -0.04 7.75 7.78 2dpyA1 VAL 267 H 0.05 0.68 0.31 -0.55 8.24 8.73 2dpyA1 VAL 267 HA -0.02 0.27 1.15 -0.75 4.13 4.77 2dpyA1 VAL 267 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2dpyA1 VAL 267 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 2dpyA1 VAL 267 HG23 0.05 0.06 -0.20 -0.04 0.95 0.82 2dpyA1 LEU 268 H -0.02 0.66 0.36 -0.55 8.37 8.82 2dpyA1 LEU 268 HA 0.03 0.14 0.87 -0.75 4.35 4.63 2dpyA1 LEU 268 HB2 0.02 -0.03 -0.05 -0.04 1.64 1.54 2dpyA1 LEU 268 HB3 -0.01 0.06 0.19 -0.04 1.64 1.84 2dpyA1 LEU 268 HG 0.02 -0.05 -0.33 -0.04 1.64 1.24 2dpyA1 LEU 268 HD13 0.18 0.00 -0.17 -0.04 0.93 0.89 2dpyA1 LEU 268 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 2dpyA1 LEU 269 H -0.02 0.92 0.44 -0.55 8.37 9.17 2dpyA1 LEU 269 HA -0.04 0.26 1.04 -0.75 4.35 4.86 2dpyA1 LEU 269 HB2 -0.04 0.03 -0.02 -0.04 1.64 1.56 2dpyA1 LEU 269 HB3 -0.11 -0.02 0.12 -0.04 1.64 1.59 2dpyA1 LEU 269 HG -0.19 -0.12 -0.36 -0.04 1.64 0.93 2dpyA1 LEU 269 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.73 2dpyA1 LEU 269 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 2dpyA1 ILE 270 H -0.06 0.74 0.36 -0.55 8.25 8.74 2dpyA1 ILE 270 HA -0.06 0.15 1.03 -0.75 4.18 4.54 2dpyA1 ILE 270 HB -0.05 0.05 0.19 -0.04 1.89 2.04 2dpyA1 ILE 270 HG12 -0.03 -0.05 -0.07 -0.04 1.49 1.30 2dpyA1 ILE 270 HG13 -0.01 0.02 -0.34 -0.04 1.21 0.85 2dpyA1 ILE 270 HG23 -0.08 -0.03 -0.16 -0.04 0.93 0.62 2dpyA1 ILE 270 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 2dpyA1 MET 271 H -0.19 0.84 0.32 -0.55 8.47 8.89 2dpyA1 MET 271 HA -0.08 0.15 0.90 -0.75 4.52 4.74 2dpyA1 MET 271 HB2 -0.19 0.09 -0.07 -0.04 2.15 1.95 2dpyA1 MET 271 HB3 -0.05 -0.08 0.22 -0.04 2.03 2.08 2dpyA1 MET 271 HG2 0.17 0.05 -0.09 -0.04 2.63 2.71 2dpyA1 MET 271 HG3 0.04 -0.17 -0.27 -0.04 2.56 2.12 2dpyA1 MET 271 HE3 -0.01 0.06 -0.08 -0.04 2.10 2.03 2dpyA1 ASP 272 H -0.08 0.80 0.02 -0.55 8.40 8.59 2dpyA1 ASP 272 HA -0.04 0.01 1.17 -0.75 4.63 5.02 2dpyA1 ASP 272 HB2 -0.14 0.06 -0.10 -0.04 2.71 2.48 2dpyA1 ASP 272 HB3 -0.17 0.05 0.24 -0.04 2.70 2.77 2dpyA1 SER 273 H 0.01 0.35 0.18 -0.55 8.46 8.45 2dpyA1 SER 273 HA -0.01 0.20 0.50 -0.75 4.49 4.42 2dpyA1 SER 273 HB2 -0.03 0.12 0.03 -0.04 3.95 4.04 2dpyA1 SER 273 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 2dpyA1 LEU 274 H 0.01 0.75 0.32 -0.55 8.37 8.90 2dpyA1 LEU 274 HA 0.07 0.14 0.53 -0.75 4.35 4.34 2dpyA1 LEU 274 HB2 -0.04 0.14 0.14 -0.04 1.64 1.83 2dpyA1 LEU 274 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 2dpyA1 LEU 274 HG 0.07 -0.00 0.03 -0.04 1.64 1.69 2dpyA1 LEU 274 HD13 -0.13 0.02 -0.05 -0.04 0.93 0.73 2dpyA1 LEU 274 HD23 -0.11 0.01 0.02 -0.04 0.89 0.76 2dpyA1 THR 275 H -0.02 0.14 -0.01 -0.55 8.28 7.84 2dpyA1 THR 275 HA -0.02 0.11 0.47 -0.75 4.39 4.20 2dpyA1 THR 275 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 2dpyA1 THR 275 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2dpyA1 ARG 276 H 0.03 0.11 -0.31 -0.55 8.46 7.73 2dpyA1 ARG 276 HA 0.03 0.07 0.47 -0.75 4.34 4.15 2dpyA1 ARG 276 HB2 0.03 0.20 0.08 -0.04 1.90 2.17 2dpyA1 ARG 276 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.71 2dpyA1 ARG 276 HG2 0.01 -0.21 -0.07 -0.04 1.67 1.37 2dpyA1 ARG 276 HG3 0.00 0.07 -0.12 -0.04 1.67 1.58 2dpyA1 ARG 276 HD2 0.01 0.03 0.09 -0.04 3.22 3.31 2dpyA1 ARG 276 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 2dpyA1 TYR 277 H 0.15 0.28 -0.23 -0.55 8.29 7.94 2dpyA1 TYR 277 HA -0.00 0.07 0.40 -0.75 4.56 4.28 2dpyA1 TYR 277 HB2 0.00 0.04 0.11 -0.04 3.06 3.18 2dpyA1 TYR 277 HB3 -0.02 0.04 0.17 -0.04 2.98 3.14 2dpyA1 TYR 277 HD2 -0.02 -0.01 -0.06 -0.04 7.15 7.02 2dpyA1 TYR 277 HE2 -0.01 0.09 -0.16 -0.04 6.85 6.72 2dpyA1 ALA 278 H 0.06 0.49 -0.22 -0.55 8.40 8.19 2dpyA1 ALA 278 HA -0.17 0.07 0.47 -0.75 4.34 3.95 2dpyA1 ALA 278 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 2dpyA1 MET 279 H 0.04 0.43 -0.12 -0.55 8.47 8.28 2dpyA1 MET 279 HA 0.02 0.03 0.48 -0.75 4.52 4.29 2dpyA1 MET 279 HB2 0.02 0.02 0.20 -0.04 2.15 2.35 2dpyA1 MET 279 HB3 -0.01 0.01 0.01 -0.04 2.03 2.00 2dpyA1 MET 279 HG2 0.01 0.00 0.05 -0.04 2.63 2.65 2dpyA1 MET 279 HG3 0.15 -0.02 0.07 -0.04 2.56 2.72 2dpyA1 MET 279 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 2dpyA1 ALA 280 H -0.04 0.54 -0.31 -0.55 8.40 8.05 2dpyA1 ALA 280 HA -0.05 0.00 0.44 -0.75 4.34 3.98 2dpyA1 ALA 280 HB3 -0.07 0.09 0.14 -0.04 1.41 1.53 2dpyA1 GLN 281 H -0.21 0.48 -0.12 -0.55 8.47 8.07 2dpyA1 GLN 281 HA -0.13 0.01 0.38 -0.75 4.36 3.87 2dpyA1 GLN 281 HB2 -0.34 0.06 0.11 -0.04 2.15 1.93 2dpyA1 GLN 281 HB3 -0.21 0.09 0.17 -0.04 2.02 2.03 2dpyA1 GLN 281 HG2 -0.14 0.00 -0.17 -0.04 2.40 2.05 2dpyA1 GLN 281 HG3 -0.10 -0.06 -0.29 -0.04 2.39 1.90 2dpyA1 GLN 281 HE21 -0.04 0.06 -0.06 -0.04 6.97 6.89 2dpyA1 GLN 281 HE22 -0.05 -0.10 -0.13 -0.04 7.69 7.37 2dpyA1 ARG 282 H -0.08 0.51 -0.26 -0.55 8.46 8.08 2dpyA1 ARG 282 HA -0.08 -0.03 0.47 -0.75 4.34 3.95 2dpyA1 ARG 282 HB2 -0.22 -0.09 0.13 -0.04 1.90 1.68 2dpyA1 ARG 282 HB3 -0.16 0.10 0.22 -0.04 1.80 1.92 2dpyA1 ARG 282 HG2 -0.18 0.02 -0.18 -0.04 1.67 1.29 2dpyA1 ARG 282 HG3 -0.17 -0.03 -0.02 -0.04 1.67 1.40 2dpyA1 ARG 282 HD2 -0.29 0.01 -0.01 -0.04 3.22 2.89 2dpyA1 ARG 282 HD3 -0.52 0.09 -0.03 -0.04 3.22 2.73 2dpyA1 GLU 283 H -0.08 0.50 -0.13 -0.55 8.60 8.34 2dpyA1 GLU 283 HA -0.07 0.03 0.45 -0.75 4.29 3.95 2dpyA1 GLU 283 HB2 -0.05 0.09 0.16 -0.04 2.09 2.25 2dpyA1 GLU 283 HB3 -0.05 -0.05 0.07 -0.04 1.99 1.92 2dpyA1 GLU 283 HG2 -0.06 -0.05 0.06 -0.04 2.34 2.25 2dpyA1 GLU 283 HG3 -0.07 0.25 0.14 -0.04 2.34 2.63 2dpyA1 ILE 284 H -0.07 0.44 -0.13 -0.55 8.25 7.94 2dpyA1 ILE 284 HA -0.04 0.04 0.49 -0.75 4.18 3.91 2dpyA1 ILE 284 HB -0.06 0.07 0.11 -0.04 1.89 1.96 2dpyA1 ILE 284 HG12 -0.05 0.17 -0.02 -0.04 1.49 1.54 2dpyA1 ILE 284 HG13 -0.04 -0.03 -0.13 -0.04 1.21 0.97 2dpyA1 ILE 284 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 2dpyA1 ILE 284 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.71 2dpyA1 ALA 285 H -0.06 0.64 -0.06 -0.55 8.40 8.38 2dpyA1 ALA 285 HA -0.03 0.03 0.44 -0.75 4.34 4.02 2dpyA1 ALA 285 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2dpyA1 LEU 286 H -0.06 0.54 -0.08 -0.55 8.37 8.23 2dpyA1 LEU 286 HA -0.05 0.26 0.42 -0.75 4.35 4.23 2dpyA1 LEU 286 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 2dpyA1 LEU 286 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.52 2dpyA1 LEU 286 HG -0.08 0.09 0.13 -0.04 1.64 1.74 2dpyA1 LEU 286 HD13 -0.09 -0.02 0.00 -0.04 0.93 0.77 2dpyA1 LEU 286 HD23 -0.05 0.05 0.02 -0.04 0.89 0.87 2dpyA1 ALA 287 H -0.06 0.35 -0.34 -0.55 8.40 7.81 2dpyA1 ALA 287 HA -0.07 0.03 0.47 -0.75 4.34 4.01 2dpyA1 ALA 287 HB3 -0.06 0.01 0.13 -0.04 1.41 1.44 2dpyA1 ILE 288 H -0.06 0.32 -0.47 -0.55 8.25 7.49 2dpyA1 ILE 288 HA -0.15 0.17 0.91 -0.75 4.18 4.36 2dpyA1 ILE 288 HB -0.04 -0.05 0.23 -0.04 1.89 1.99 2dpyA1 ILE 288 HG12 -0.02 -0.04 0.07 -0.04 1.49 1.45 2dpyA1 ILE 288 HG13 -0.04 0.20 0.23 -0.04 1.21 1.55 2dpyA1 ILE 288 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.81 2dpyA1 ILE 288 HD13 -0.02 -0.14 -0.07 -0.04 0.88 0.61 2dpyA1 GLY 289 H -0.07 0.37 -0.39 -0.55 8.43 7.80 2dpyA1 GLY 289 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.75 2dpyA1 GLY 289 HA3 -0.05 0.08 0.57 -0.51 4.01 4.10 2dpyA1 GLU 290 H -0.03 0.18 -0.30 -0.55 8.60 7.90 2dpyA1 GLU 290 HA -0.01 0.02 0.37 -0.75 4.29 3.92 2dpyA1 GLU 290 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 2dpyA1 GLU 290 HB3 -0.01 -0.10 -0.09 -0.04 1.99 1.75 2dpyA1 GLU 290 HG2 0.01 0.16 0.01 -0.04 2.34 2.48 2dpyA1 GLU 290 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2dpyA1 PRO 291 HA -0.01 0.15 0.63 -0.51 4.44 4.70 2dpyA1 PRO 291 HB2 0.00 0.08 0.05 -0.04 2.28 2.38 2dpyA1 PRO 291 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2dpyA1 PRO 291 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 2dpyA1 PRO 291 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 2dpyA1 PRO 291 HD2 0.00 -0.04 0.23 -0.04 3.68 3.84 2dpyA1 PRO 291 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2dpyA1 PRO 292 HA 0.05 -0.06 -0.02 -0.51 4.44 3.90 2dpyA1 PRO 292 HB2 0.04 -0.12 -0.25 -0.04 2.28 1.91 2dpyA1 PRO 292 HB3 -0.01 0.25 -0.18 -0.04 2.02 2.04 2dpyA1 PRO 292 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 2dpyA1 PRO 292 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2dpyA1 PRO 292 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2dpyA1 PRO 292 HD3 -0.01 0.19 0.14 -0.04 3.65 3.92 2dpyA1 ALA 293 H 0.14 0.61 0.08 -0.55 8.40 8.68 2dpyA1 ALA 293 HA 0.04 0.23 0.92 -0.75 4.34 4.78 2dpyA1 ALA 293 HB3 0.09 -0.00 0.05 -0.04 1.41 1.50 2dpyA1 THR 294 H 0.21 0.28 0.14 -0.55 8.28 8.37 2dpyA1 THR 294 HA 0.05 0.36 1.03 -0.75 4.39 5.08 2dpyA1 THR 294 HB 0.26 -0.25 0.26 -0.04 4.32 4.56 2dpyA1 THR 294 HG23 -0.00 0.04 0.08 -0.04 1.22 1.29 2dpyA1 LYS 295 H 0.23 0.15 0.15 -0.55 8.42 8.40 2dpyA1 LYS 295 HA 0.12 0.18 0.42 -0.75 4.32 4.29 2dpyA1 LYS 295 HB2 0.18 -0.01 0.24 -0.04 1.87 2.23 2dpyA1 LYS 295 HB3 0.43 -0.03 0.23 -0.04 1.79 2.38 2dpyA1 LYS 295 HG2 0.15 -0.07 0.12 -0.04 1.46 1.62 2dpyA1 LYS 295 HG3 0.12 0.08 0.11 -0.04 1.46 1.73 2dpyA1 LYS 295 HD2 0.07 0.07 0.02 -0.04 1.69 1.81 2dpyA1 LYS 295 HD3 0.08 0.01 0.05 -0.04 1.68 1.78 2dpyA1 LYS 295 HE2 0.07 -0.08 0.00 -0.04 2.99 2.93 2dpyA1 LYS 295 HE3 0.06 0.05 0.00 -0.04 2.99 3.05 2dpyA1 GLY 296 H 0.11 0.87 -0.62 -0.55 8.43 8.25 2dpyA1 GLY 296 HA2 0.01 0.08 0.23 -0.51 4.01 3.83 2dpyA1 GLY 296 HA3 -0.04 0.13 0.56 -0.51 4.01 4.16 2dpyA1 TYR 297 H 0.32 -0.13 -0.55 -0.55 8.29 7.38 2dpyA1 TYR 297 HA -0.01 0.31 0.74 -0.75 4.56 4.84 2dpyA1 TYR 297 HB2 0.19 -0.18 0.03 -0.04 3.06 3.06 2dpyA1 TYR 297 HB3 -0.14 0.11 -0.06 -0.04 2.98 2.85 2dpyA1 TYR 297 HD2 -0.07 -0.02 -0.12 -0.04 7.15 6.89 2dpyA1 TYR 297 HE2 -0.05 -0.00 -0.12 -0.04 6.85 6.64 2dpyA1 PRO 298 HA 0.10 0.25 0.59 -0.51 4.44 4.86 2dpyA1 PRO 298 HB2 0.02 -0.17 -0.05 -0.04 2.28 2.04 2dpyA1 PRO 298 HB3 0.03 0.23 -0.11 -0.04 2.02 2.13 2dpyA1 PRO 298 HG2 -0.03 0.06 -0.09 -0.04 2.03 1.94 2dpyA1 PRO 298 HG3 -0.00 0.14 -0.40 -0.04 2.03 1.72 2dpyA1 PRO 298 HD2 -0.01 0.02 0.18 -0.04 3.68 3.84 2dpyA1 PRO 298 HD3 -0.05 0.37 0.28 -0.04 3.65 4.21 2dpyA1 PRO 299 HA 0.28 0.05 0.38 -0.51 4.44 4.64 2dpyA1 PRO 299 HB2 0.06 0.02 0.05 -0.04 2.28 2.38 2dpyA1 PRO 299 HB3 0.08 0.06 0.06 -0.04 2.02 2.17 2dpyA1 PRO 299 HG2 0.04 0.10 0.06 -0.04 2.03 2.20 2dpyA1 PRO 299 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 2dpyA1 PRO 299 HD2 0.05 0.16 0.18 -0.04 3.68 4.03 2dpyA1 PRO 299 HD3 0.08 0.24 0.17 -0.04 3.65 4.10 2dpyA1 SER 300 H 0.05 0.18 -0.25 -0.55 8.46 7.90 2dpyA1 SER 300 HA 0.04 0.09 0.30 -0.75 4.49 4.17 2dpyA1 SER 300 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2dpyA1 SER 300 HB3 0.01 0.05 0.05 -0.04 3.93 4.01 2dpyA1 VAL 301 H -0.02 0.46 -0.43 -0.55 8.24 7.70 2dpyA1 VAL 301 HA -0.16 0.05 0.41 -0.75 4.13 3.68 2dpyA1 VAL 301 HB -0.42 0.18 0.01 -0.04 2.12 1.85 2dpyA1 VAL 301 HG13 -0.51 -0.03 -0.11 -0.04 0.97 0.28 2dpyA1 VAL 301 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 2dpyA1 PHE 302 H 0.07 0.49 -0.18 -0.55 8.34 8.17 2dpyA1 PHE 302 HA -0.01 0.06 0.60 -0.75 4.62 4.51 2dpyA1 PHE 302 HB2 -0.00 0.15 0.07 -0.04 3.15 3.33 2dpyA1 PHE 302 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 2dpyA1 PHE 302 HD2 -0.02 0.08 -0.03 -0.04 7.28 7.27 2dpyA1 PHE 302 HE2 -0.04 -0.02 -0.19 -0.04 7.38 7.09 2dpyA1 PHE 302 HZ -0.11 -0.16 -0.03 -0.04 7.32 6.98 2dpyA1 ALA 303 H 0.05 0.25 -0.47 -0.55 8.40 7.68 2dpyA1 ALA 303 HA 0.07 0.16 0.72 -0.75 4.34 4.54 2dpyA1 ALA 303 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 2dpyA1 LYS 304 H 0.01 0.15 -0.14 -0.55 8.42 7.88 2dpyA1 LYS 304 HA 0.08 0.14 0.53 -0.75 4.32 4.32 2dpyA1 LYS 304 HB2 -0.07 0.05 0.18 -0.04 1.87 1.99 2dpyA1 LYS 304 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2dpyA1 LYS 304 HG2 -0.02 0.14 0.03 -0.04 1.46 1.57 2dpyA1 LYS 304 HG3 -0.11 -0.08 -0.03 -0.04 1.46 1.20 2dpyA1 LYS 304 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.71 2dpyA1 LYS 304 HD3 0.05 0.04 -0.07 -0.04 1.68 1.66 2dpyA1 LYS 304 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.81 2dpyA1 LYS 304 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 2dpyA1 LEU 305 H 0.02 0.33 -0.03 -0.55 8.37 8.15 2dpyA1 LEU 305 HA 0.10 -0.00 0.38 -0.75 4.35 4.08 2dpyA1 LEU 305 HB2 0.01 0.07 0.10 -0.04 1.64 1.77 2dpyA1 LEU 305 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.51 2dpyA1 LEU 305 HG -0.07 0.07 0.07 -0.04 1.64 1.67 2dpyA1 LEU 305 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 2dpyA1 LEU 305 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2dpyA1 PRO 306 HA -0.04 0.06 0.35 -0.51 4.44 4.29 2dpyA1 PRO 306 HB2 0.02 0.08 -0.04 -0.04 2.28 2.30 2dpyA1 PRO 306 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 2dpyA1 PRO 306 HG2 0.06 0.21 0.08 -0.04 2.03 2.34 2dpyA1 PRO 306 HG3 0.04 -0.01 0.02 -0.04 2.03 2.03 2dpyA1 PRO 306 HD2 0.05 0.06 -0.67 -0.04 3.68 3.07 2dpyA1 PRO 306 HD3 0.05 -0.03 -0.07 -0.04 3.65 3.56 2dpyA1 ALA 307 H 0.03 0.28 -0.41 -0.55 8.40 7.75 2dpyA1 ALA 307 HA 0.01 0.06 0.35 -0.75 4.34 4.01 2dpyA1 ALA 307 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2dpyA1 LEU 308 H -0.02 0.34 -0.43 -0.55 8.37 7.71 2dpyA1 LEU 308 HA -0.05 0.13 0.56 -0.75 4.35 4.23 2dpyA1 LEU 308 HB2 -0.16 0.01 0.06 -0.04 1.64 1.51 2dpyA1 LEU 308 HB3 -0.19 0.06 0.19 -0.04 1.64 1.66 2dpyA1 LEU 308 HG -0.16 -0.00 -0.30 -0.04 1.64 1.14 2dpyA1 LEU 308 HD13 -0.18 0.02 -0.09 -0.04 0.93 0.63 2dpyA1 LEU 308 HD23 -0.87 -0.05 -0.06 -0.04 0.89 -0.14 2dpyA1 VAL 309 H -0.22 0.44 0.08 -0.55 8.24 7.99 2dpyA1 VAL 309 HA -0.35 -0.01 0.34 -0.75 4.13 3.35 2dpyA1 VAL 309 HB -0.77 -0.07 0.02 -0.04 2.12 1.26 2dpyA1 VAL 309 HG13 -0.54 0.05 0.00 -0.04 0.97 0.44 2dpyA1 VAL 309 HG23 -0.14 0.03 -0.19 -0.04 0.95 0.61 2dpyA1 GLU 310 H -0.07 0.42 -0.33 -0.55 8.60 8.08 2dpyA1 GLU 310 HA -0.03 0.01 0.32 -0.75 4.29 3.85 2dpyA1 GLU 310 HB2 -0.02 0.34 0.14 -0.04 2.09 2.50 2dpyA1 GLU 310 HB3 -0.00 0.07 -0.07 -0.04 1.99 1.95 2dpyA1 GLU 310 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 2dpyA1 GLU 310 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2dpyA1 ARG 311 H -0.01 0.29 -0.52 -0.55 8.46 7.67 2dpyA1 ARG 311 HA 0.01 0.05 0.52 -0.75 4.34 4.16 2dpyA1 ARG 311 HB2 0.02 0.06 0.05 -0.04 1.90 1.98 2dpyA1 ARG 311 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 2dpyA1 ARG 311 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2dpyA1 ARG 311 HG3 0.01 0.08 0.04 -0.04 1.67 1.77 2dpyA1 ARG 311 HD2 0.03 -0.05 0.03 -0.04 3.22 3.18 2dpyA1 ARG 311 HD3 0.01 -0.05 0.09 -0.04 3.22 3.23 2dpyA1 ALA 312 H 0.04 0.44 -0.28 -0.55 8.40 8.04 2dpyA1 ALA 312 HA -0.01 0.04 0.54 -0.75 4.34 4.15 2dpyA1 ALA 312 HB3 0.11 -0.04 -0.02 -0.04 1.41 1.42 2dpyA1 GLY 313 H -0.05 0.10 0.10 -0.55 8.43 8.03 2dpyA1 GLY 313 HA2 -0.06 0.12 0.48 -0.51 4.01 4.04 2dpyA1 GLY 313 HA3 -0.07 0.23 0.92 -0.51 4.01 4.59 2dpyA1 ASN 314 H -0.09 0.15 0.29 -0.55 8.53 8.33 2dpyA1 ASN 314 HA -0.14 -0.22 0.45 -0.75 4.76 4.10 2dpyA1 ASN 314 HB2 -0.08 0.12 0.13 -0.04 2.88 3.01 2dpyA1 ASN 314 HB3 -0.11 0.05 0.11 -0.04 2.79 2.81 2dpyA1 ASN 314 HD21 -0.06 0.09 0.06 -0.04 7.03 7.07 2dpyA1 ASN 314 HD22 -0.05 0.17 -0.18 -0.04 7.74 7.64 2dpyA1 GLY 315 H -0.19 0.22 0.29 -0.55 8.43 8.19 2dpyA1 GLY 315 HA2 -0.71 0.22 0.81 -0.51 4.01 3.81 2dpyA1 GLY 315 HA3 -0.22 0.07 0.31 -0.51 4.01 3.66 2dpyA1 ILE 316 H 0.76 0.14 0.08 -0.55 8.25 8.67 2dpyA1 ILE 316 HA 0.17 0.26 0.55 -0.75 4.18 4.40 2dpyA1 ILE 316 HB 0.16 -0.05 0.19 -0.04 1.89 2.16 2dpyA1 ILE 316 HG12 0.09 0.03 0.04 -0.04 1.49 1.60 2dpyA1 ILE 316 HG13 0.45 -0.05 -0.04 -0.04 1.21 1.53 2dpyA1 ILE 316 HG23 0.08 0.03 -0.04 -0.04 0.93 0.96 2dpyA1 ILE 316 HD13 -0.24 -0.01 0.04 -0.04 0.88 0.62 2dpyA1 HIS 317 H 0.16 0.16 0.29 -0.55 8.41 8.47 2dpyA1 HIS 317 HA 0.06 -0.04 0.35 -0.75 4.63 4.25 2dpyA1 HIS 317 HB2 0.01 0.06 0.15 -0.04 3.26 3.45 2dpyA1 HIS 317 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 2dpyA1 HIS 317 HD2 -0.06 0.00 -0.04 -0.04 6.97 6.83 2dpyA1 HIS 317 HE1 0.35 0.08 -0.03 -0.04 7.75 8.10 2dpyA1 GLY 318 H 0.59 0.36 0.19 -0.55 8.43 9.02 2dpyA1 GLY 318 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 2dpyA1 GLY 318 HA3 0.07 0.09 0.50 -0.51 4.01 4.16 2dpyA1 GLY 319 H 0.25 0.12 0.21 -0.55 8.43 8.47 2dpyA1 GLY 319 HA2 0.07 0.20 0.81 -0.51 4.01 4.58 2dpyA1 GLY 319 HA3 0.09 0.07 0.39 -0.51 4.01 4.04 2dpyA1 GLY 320 H 0.00 0.24 0.17 -0.55 8.43 8.29 2dpyA1 GLY 320 HA2 -0.30 0.16 0.45 -0.51 4.01 3.81 2dpyA1 GLY 320 HA3 -0.11 0.20 0.22 -0.51 4.01 3.81 2dpyA1 SER 321 H 0.05 0.37 0.25 -0.55 8.46 8.57 2dpyA1 SER 321 HA -0.11 0.13 0.75 -0.75 4.49 4.50 2dpyA1 SER 321 HB2 -0.08 -0.03 -0.04 -0.04 3.95 3.76 2dpyA1 SER 321 HB3 -0.12 0.07 -0.24 -0.04 3.93 3.60 2dpyA1 ILE 322 H -0.08 0.28 -0.16 -0.55 8.25 7.74 2dpyA1 ILE 322 HA -0.01 0.21 0.96 -0.75 4.18 4.59 2dpyA1 ILE 322 HB -0.07 0.06 0.11 -0.04 1.89 1.96 2dpyA1 ILE 322 HG12 0.00 0.03 -0.10 -0.04 1.49 1.37 2dpyA1 ILE 322 HG13 -0.05 -0.09 -0.48 -0.04 1.21 0.55 2dpyA1 ILE 322 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2dpyA1 ILE 322 HD13 -0.03 0.05 -0.27 -0.04 0.88 0.58 2dpyA1 THR 323 H -0.01 0.84 0.38 -0.55 8.28 8.94 2dpyA1 THR 323 HA -0.04 0.20 0.90 -0.75 4.39 4.70 2dpyA1 THR 323 HB 0.03 0.08 0.16 -0.04 4.32 4.54 2dpyA1 THR 323 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2dpyA1 ALA 324 H -0.11 0.59 0.37 -0.55 8.40 8.70 2dpyA1 ALA 324 HA -0.05 0.19 1.00 -0.75 4.34 4.72 2dpyA1 ALA 324 HB3 -0.28 0.01 -0.07 -0.04 1.41 1.02 2dpyA1 PHE 325 H -0.08 0.81 0.43 -0.55 8.34 8.95 2dpyA1 PHE 325 HA -0.06 0.26 0.96 -0.75 4.62 5.03 2dpyA1 PHE 325 HB2 -0.09 0.01 0.11 -0.04 3.15 3.14 2dpyA1 PHE 325 HB3 -0.04 -0.08 -0.11 -0.04 3.06 2.78 2dpyA1 PHE 325 HD2 -0.00 -0.02 -0.29 -0.04 7.28 6.93 2dpyA1 PHE 325 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.21 2dpyA1 PHE 325 HZ 0.03 -0.00 -0.12 -0.04 7.32 7.19 2dpyA1 TYR 326 H 0.11 0.85 0.37 -0.55 8.29 9.06 2dpyA1 TYR 326 HA -0.01 0.22 1.07 -0.75 4.56 5.09 2dpyA1 TYR 326 HB2 -0.02 0.04 0.18 -0.04 3.06 3.21 2dpyA1 TYR 326 HB3 -0.05 -0.09 0.06 -0.04 2.98 2.86 2dpyA1 TYR 326 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.01 2dpyA1 TYR 326 HE2 -0.07 0.05 -0.10 -0.04 6.85 6.68 2dpyA1 THR 327 H 0.03 0.68 0.43 -0.55 8.28 8.88 2dpyA1 THR 327 HA -0.02 0.18 0.89 -0.75 4.39 4.69 2dpyA1 THR 327 HB -0.03 0.01 0.13 -0.04 4.32 4.39 2dpyA1 THR 327 HG23 0.00 0.04 -0.04 -0.04 1.22 1.18 2dpyA1 VAL 328 H -0.24 0.73 0.44 -0.55 8.24 8.62 2dpyA1 VAL 328 HA -0.18 -0.07 0.92 -0.75 4.13 4.05 2dpyA1 VAL 328 HB -1.22 0.00 0.05 -0.04 2.12 0.91 2dpyA1 VAL 328 HG13 -0.24 0.01 -0.13 -0.04 0.97 0.57 2dpyA1 VAL 328 HG23 -0.50 0.04 -0.26 -0.04 0.95 0.19 2dpyA1 LEU 329 H -0.08 0.04 0.17 -0.55 8.37 7.95 2dpyA1 LEU 329 HA -0.02 0.35 0.80 -0.75 4.35 4.73 2dpyA1 LEU 329 HB2 -0.02 -0.09 0.17 -0.04 1.64 1.67 2dpyA1 LEU 329 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 2dpyA1 LEU 329 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 2dpyA1 LEU 329 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2dpyA1 LEU 329 HD23 0.01 0.07 0.04 -0.04 0.89 0.97 2dpyA1 THR 330 H 0.03 0.40 0.09 -0.55 8.28 8.25 2dpyA1 THR 330 HA 0.05 0.19 0.87 -0.75 4.39 4.74 2dpyA1 THR 330 HB 0.08 -0.15 -0.02 -0.04 4.32 4.18 2dpyA1 THR 330 HG23 0.15 0.07 -0.15 -0.04 1.22 1.25 2dpyA1 GLU 331 H 0.04 0.22 0.08 -0.55 8.60 8.40 2dpyA1 GLU 331 HA 0.03 0.11 0.57 -0.75 4.29 4.25 2dpyA1 GLU 331 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 2dpyA1 GLU 331 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 2dpyA1 GLU 331 HG2 0.04 -0.09 0.12 -0.04 2.34 2.37 2dpyA1 GLU 331 HG3 0.04 0.08 0.07 -0.04 2.34 2.48 2dpyA1 GLY 332 H 0.04 0.32 0.08 -0.55 8.43 8.32 2dpyA1 GLY 332 HA2 0.04 -0.01 0.32 -0.51 4.01 3.85 2dpyA1 GLY 332 HA3 0.03 0.15 0.47 -0.51 4.01 4.15 2dpyA1 ASP 333 H 0.05 -0.10 -0.44 -0.55 8.40 7.36 2dpyA1 ASP 333 HA 0.06 -0.08 0.25 -0.75 4.63 4.11 2dpyA1 ASP 333 HB2 0.04 -0.11 -0.22 -0.04 2.71 2.38 2dpyA1 ASP 333 HB3 0.03 0.31 0.36 -0.04 2.70 3.36 2dpyA1 ASP 334 H 0.06 0.11 -0.03 -0.55 8.40 7.99 2dpyA1 ASP 334 HA 0.03 0.22 0.64 -0.75 4.63 4.77 2dpyA1 ASP 334 HB2 0.04 -0.08 -0.11 -0.04 2.71 2.52 2dpyA1 ASP 334 HB3 0.04 -0.24 0.09 -0.04 2.70 2.55 2dpyA1 GLN 335 H 0.03 0.29 0.02 -0.55 8.47 8.26 2dpyA1 GLN 335 HA 0.04 0.16 0.72 -0.75 4.36 4.52 2dpyA1 GLN 335 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 2dpyA1 GLN 335 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 2dpyA1 GLN 335 HG2 0.01 -0.02 -0.13 -0.04 2.40 2.21 2dpyA1 GLN 335 HG3 0.02 -0.05 -0.08 -0.04 2.39 2.24 2dpyA1 GLN 335 HE21 -0.00 0.09 -0.03 -0.04 6.97 6.99 2dpyA1 GLN 335 HE22 0.00 -0.07 -0.06 -0.04 7.69 7.52 2dpyA1 GLN 336 H 0.03 -0.11 -0.55 -0.55 8.47 7.30 2dpyA1 GLN 336 HA 0.02 0.26 0.75 -0.75 4.36 4.63 2dpyA1 GLN 336 HB2 0.03 -0.05 -0.00 -0.04 2.15 2.08 2dpyA1 GLN 336 HB3 0.02 0.05 0.00 -0.04 2.02 2.05 2dpyA1 GLN 336 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 2dpyA1 GLN 336 HG3 0.01 0.11 -0.10 -0.04 2.39 2.37 2dpyA1 GLN 336 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 2dpyA1 GLN 336 HE22 0.01 0.09 -0.06 -0.04 7.69 7.69 2dpyA1 ASP 337 H 0.04 -0.04 -0.06 -0.55 8.40 7.79 2dpyA1 ASP 337 HA 0.04 0.12 0.44 -0.75 4.63 4.48 2dpyA1 ASP 337 HB2 0.04 0.04 0.18 -0.04 2.71 2.93 2dpyA1 ASP 337 HB3 0.04 0.11 0.21 -0.04 2.70 3.01 2dpyA1 PRO 338 HA 0.04 0.16 0.44 -0.51 4.44 4.57 2dpyA1 PRO 338 HB2 0.35 0.06 0.02 -0.04 2.28 2.67 2dpyA1 PRO 338 HB3 0.07 0.10 0.17 -0.04 2.02 2.32 2dpyA1 PRO 338 HG2 -0.19 -0.06 0.15 -0.04 2.03 1.89 2dpyA1 PRO 338 HG3 0.12 -0.11 0.18 -0.04 2.03 2.19 2dpyA1 PRO 338 HD2 0.05 0.05 0.29 -0.04 3.68 4.03 2dpyA1 PRO 338 HD3 0.06 0.24 0.28 -0.04 3.65 4.19 2dpyA1 ILE 339 H -0.14 0.12 -0.10 -0.55 8.25 7.58 2dpyA1 ILE 339 HA -0.10 0.12 0.33 -0.75 4.18 3.79 2dpyA1 ILE 339 HB -0.10 -0.06 0.06 -0.04 1.89 1.74 2dpyA1 ILE 339 HG12 -0.49 0.07 0.02 -0.04 1.49 1.04 2dpyA1 ILE 339 HG13 -0.61 -0.06 0.07 -0.04 1.21 0.57 2dpyA1 ILE 339 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.65 2dpyA1 ILE 339 HD13 -0.09 0.01 0.06 -0.04 0.88 0.81 2dpyA1 ALA 340 H 0.00 0.05 -0.29 -0.55 8.40 7.62 2dpyA1 ALA 340 HA 0.09 0.02 0.35 -0.75 4.34 4.04 2dpyA1 ALA 340 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 2dpyA1 ASP 341 H 0.05 0.56 -0.17 -0.55 8.40 8.29 2dpyA1 ASP 341 HA 0.03 0.03 0.31 -0.75 4.63 4.25 2dpyA1 ASP 341 HB2 0.03 -0.00 0.10 -0.04 2.71 2.79 2dpyA1 ASP 341 HB3 0.01 0.01 -0.06 -0.04 2.70 2.62 2dpyA1 SER 342 H 0.07 0.78 -0.06 -0.55 8.46 8.71 2dpyA1 SER 342 HA 0.05 0.03 0.36 -0.75 4.49 4.17 2dpyA1 SER 342 HB2 0.21 -0.05 0.08 -0.04 3.95 4.16 2dpyA1 SER 342 HB3 0.12 0.05 0.16 -0.04 3.93 4.22 2dpyA1 ALA 343 H 0.06 0.52 -0.25 -0.55 8.40 8.19 2dpyA1 ALA 343 HA 0.03 0.00 0.37 -0.75 4.34 3.98 2dpyA1 ALA 343 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 2dpyA1 ARG 344 H 0.10 0.64 -0.04 -0.55 8.46 8.60 2dpyA1 ARG 344 HA -0.05 -0.04 0.38 -0.75 4.34 3.88 2dpyA1 ARG 344 HB2 -0.04 0.15 0.09 -0.04 1.90 2.06 2dpyA1 ARG 344 HB3 -0.11 -0.03 0.03 -0.04 1.80 1.64 2dpyA1 ARG 344 HG2 -0.88 -0.09 -0.01 -0.04 1.67 0.64 2dpyA1 ARG 344 HG3 -0.03 0.23 0.01 -0.04 1.67 1.84 2dpyA1 ARG 344 HD2 -0.10 0.01 -0.06 -0.04 3.22 3.04 2dpyA1 ARG 344 HD3 -0.25 0.02 -0.03 -0.04 3.22 2.92 2dpyA1 ALA 345 H 0.03 0.32 -0.47 -0.55 8.40 7.74 2dpyA1 ALA 345 HA 0.03 0.07 0.57 -0.75 4.34 4.26 2dpyA1 ALA 345 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 2dpyA1 ILE 346 H 0.03 0.28 -0.07 -0.55 8.25 7.94 2dpyA1 ILE 346 HA 0.01 0.24 1.03 -0.75 4.18 4.71 2dpyA1 ILE 346 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 2dpyA1 ILE 346 HG12 0.00 0.21 0.11 -0.04 1.49 1.77 2dpyA1 ILE 346 HG13 -0.04 0.02 -0.15 -0.04 1.21 1.00 2dpyA1 ILE 346 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2dpyA1 ILE 346 HD13 -0.06 -0.04 -0.17 -0.04 0.88 0.57 2dpyA1 LEU 347 H 0.06 0.24 -0.09 -0.55 8.37 8.03 2dpyA1 LEU 347 HA 0.02 0.14 0.78 -0.75 4.35 4.54 2dpyA1 LEU 347 HB2 0.16 0.00 0.09 -0.04 1.64 1.85 2dpyA1 LEU 347 HB3 0.11 0.09 0.07 -0.04 1.64 1.87 2dpyA1 LEU 347 HG 0.04 0.08 -0.03 -0.04 1.64 1.70 2dpyA1 LEU 347 HD13 0.21 -0.06 -0.17 -0.04 0.93 0.87 2dpyA1 LEU 347 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 2dpyA1 ASP 348 H 0.02 0.60 0.37 -0.55 8.40 8.84 2dpyA1 ASP 348 HA -0.00 0.17 0.64 -0.75 4.63 4.68 2dpyA1 ASP 348 HB2 -0.03 -0.09 0.23 -0.04 2.71 2.78 2dpyA1 ASP 348 HB3 -0.03 -0.08 0.25 -0.04 2.70 2.81 2dpyA1 GLY 349 H 0.07 0.25 -0.54 -0.55 8.43 7.67 2dpyA1 GLY 349 HA2 -0.18 0.02 0.30 -0.51 4.01 3.64 2dpyA1 GLY 349 HA3 -0.09 0.09 0.99 -0.51 4.01 4.50 2dpyA1 HIS 350 H -0.33 0.70 0.45 -0.55 8.41 8.68 2dpyA1 HIS 350 HA 0.10 0.04 0.67 -0.75 4.63 4.68 2dpyA1 HIS 350 HB2 -0.07 -0.05 -0.08 -0.04 3.26 3.01 2dpyA1 HIS 350 HB3 0.15 0.06 0.17 -0.04 3.20 3.54 2dpyA1 HIS 350 HD2 -0.05 0.12 -0.25 -0.04 6.97 6.74 2dpyA1 HIS 350 HE1 -0.19 0.07 -0.01 -0.04 7.75 7.57 2dpyA1 ILE 351 H 0.30 0.72 0.38 -0.55 8.25 9.10 2dpyA1 ILE 351 HA 0.13 0.14 0.87 -0.75 4.18 4.56 2dpyA1 ILE 351 HB 0.25 -0.04 0.15 -0.04 1.89 2.21 2dpyA1 ILE 351 HG12 0.15 0.07 -0.14 -0.04 1.49 1.54 2dpyA1 ILE 351 HG13 0.21 -0.05 -0.17 -0.04 1.21 1.16 2dpyA1 ILE 351 HG23 0.13 -0.00 -0.23 -0.04 0.93 0.79 2dpyA1 ILE 351 HD13 0.38 0.00 -0.10 -0.04 0.88 1.12 2dpyA1 VAL 352 H 0.12 0.26 0.10 -0.55 8.24 8.18 2dpyA1 VAL 352 HA 0.21 0.17 0.99 -0.75 4.13 4.74 2dpyA1 VAL 352 HB 0.09 -0.01 0.02 -0.04 2.12 2.18 2dpyA1 VAL 352 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.92 2dpyA1 VAL 352 HG23 0.05 0.03 -0.19 -0.04 0.95 0.80 2dpyA1 LEU 353 H 0.15 0.81 0.38 -0.55 8.37 9.17 2dpyA1 LEU 353 HA 0.11 0.29 0.73 -0.75 4.35 4.72 2dpyA1 LEU 353 HB2 0.11 0.02 0.09 -0.04 1.64 1.81 2dpyA1 LEU 353 HB3 0.10 -0.07 -0.07 -0.04 1.64 1.57 2dpyA1 LEU 353 HG 0.11 0.04 -0.20 -0.04 1.64 1.55 2dpyA1 LEU 353 HD13 0.11 0.04 -0.40 -0.04 0.93 0.64 2dpyA1 LEU 353 HD23 0.08 -0.04 -0.26 -0.04 0.89 0.64 2dpyA1 SER 354 H 0.09 0.97 0.36 -0.55 8.46 9.33 2dpyA1 SER 354 HA 0.07 0.15 1.07 -0.75 4.49 5.03 2dpyA1 SER 354 HB2 0.06 0.06 -0.03 -0.04 3.95 3.99 2dpyA1 SER 354 HB3 0.05 0.10 0.05 -0.04 3.93 4.09 2dpyA1 ARG 355 H 0.05 0.20 0.19 -0.55 8.46 8.35 2dpyA1 ARG 355 HA 0.05 0.11 0.43 -0.75 4.34 4.17 2dpyA1 ARG 355 HB2 0.04 -0.01 0.17 -0.04 1.90 2.06 2dpyA1 ARG 355 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 2dpyA1 ARG 355 HG2 0.03 0.06 0.00 -0.04 1.67 1.73 2dpyA1 ARG 355 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 2dpyA1 ARG 355 HD2 0.05 -0.10 0.03 -0.04 3.22 3.16 2dpyA1 ARG 355 HD3 0.04 0.00 0.04 -0.04 3.22 3.26 2dpyA1 ARG 356 H 0.02 0.00 -0.01 -0.55 8.46 7.93 2dpyA1 ARG 356 HA 0.01 0.11 0.36 -0.75 4.34 4.07 2dpyA1 ARG 356 HB2 0.00 0.11 -0.04 -0.04 1.90 1.93 2dpyA1 ARG 356 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 2dpyA1 ARG 356 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.54 2dpyA1 ARG 356 HG3 0.01 0.10 -0.02 -0.04 1.67 1.72 2dpyA1 ARG 356 HD2 0.02 0.11 0.04 -0.04 3.22 3.35 2dpyA1 ARG 356 HD3 0.02 0.00 0.16 -0.04 3.22 3.36 2dpyA1 LEU 357 H 0.01 0.01 -0.43 -0.55 8.37 7.41 2dpyA1 LEU 357 HA -0.02 0.13 0.45 -0.75 4.35 4.16 2dpyA1 LEU 357 HB2 0.04 0.02 0.05 -0.04 1.64 1.72 2dpyA1 LEU 357 HB3 0.11 0.15 0.01 -0.04 1.64 1.87 2dpyA1 LEU 357 HG -0.01 -0.15 -0.08 -0.04 1.64 1.36 2dpyA1 LEU 357 HD13 0.04 0.00 -0.30 -0.04 0.93 0.64 2dpyA1 LEU 357 HD23 -0.27 0.02 -0.07 -0.04 0.89 0.53 2dpyA1 ALA 358 H -0.02 0.29 -0.22 -0.55 8.40 7.91 2dpyA1 ALA 358 HA -0.47 0.10 0.45 -0.75 4.34 3.68 2dpyA1 ALA 358 HB3 0.09 0.03 0.21 -0.04 1.41 1.69 2dpyA1 GLU 359 H 0.01 0.59 0.11 -0.55 8.60 8.76 2dpyA1 GLU 359 HA 0.05 0.03 0.39 -0.75 4.29 4.00 2dpyA1 GLU 359 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 2dpyA1 GLU 359 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 2dpyA1 GLU 359 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 2dpyA1 GLU 359 HG3 0.04 0.01 0.08 -0.04 2.34 2.43 2dpyA1 ALA 360 H -0.03 0.13 -0.93 -0.55 8.40 7.02 2dpyA1 ALA 360 HA 0.02 0.14 0.73 -0.75 4.34 4.47 2dpyA1 ALA 360 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2dpyA1 GLY 361 H -0.09 0.61 -0.23 -0.55 8.43 8.16 2dpyA1 GLY 361 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 2dpyA1 GLY 361 HA3 0.04 0.05 0.46 -0.51 4.01 4.06 2dpyA1 HIS 362 H -0.16 0.58 -0.09 -0.55 8.41 8.19 2dpyA1 HIS 362 HA -0.09 0.11 0.61 -0.75 4.63 4.49 2dpyA1 HIS 362 HB2 -0.05 0.01 0.01 -0.04 3.26 3.19 2dpyA1 HIS 362 HB3 -0.13 -0.06 0.17 -0.04 3.20 3.14 2dpyA1 HIS 362 HD2 -0.02 -0.18 -0.12 -0.04 6.97 6.60 2dpyA1 HIS 362 HE1 -0.05 0.01 0.03 -0.04 7.75 7.69 2dpyA1 TYR 363 H -0.14 0.32 0.11 -0.55 8.29 8.03 2dpyA1 TYR 363 HA -0.07 -0.06 0.56 -0.75 4.56 4.23 2dpyA1 TYR 363 HB2 -0.06 0.06 -0.00 -0.04 3.06 3.01 2dpyA1 TYR 363 HB3 -0.06 -0.03 -0.03 -0.04 2.98 2.82 2dpyA1 TYR 363 HD2 -0.00 -0.01 -0.08 -0.04 7.15 7.02 2dpyA1 TYR 363 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 2dpyA1 PRO 364 HA 0.15 -0.00 0.37 -0.51 4.44 4.45 2dpyA1 PRO 364 HB2 0.02 -0.00 0.02 -0.04 2.28 2.27 2dpyA1 PRO 364 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 2dpyA1 PRO 364 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 2dpyA1 PRO 364 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2dpyA1 PRO 364 HD2 -0.07 0.28 0.37 -0.04 3.68 4.21 2dpyA1 PRO 364 HD3 -0.04 0.32 0.38 -0.04 3.65 4.26 2dpyA1 ALA 365 H 0.18 0.13 0.11 -0.55 8.40 8.28 2dpyA1 ALA 365 HA 0.16 0.34 0.48 -0.75 4.34 4.56 2dpyA1 ALA 365 HB3 0.04 0.01 0.20 -0.04 1.41 1.62 2dpyA1 ILE 366 H 0.12 0.55 -0.53 -0.55 8.25 7.85 2dpyA1 ILE 366 HA 0.11 0.18 0.56 -0.75 4.18 4.27 2dpyA1 ILE 366 HB 0.10 0.07 -0.01 -0.04 1.89 2.01 2dpyA1 ILE 366 HG12 0.09 -0.02 -0.23 -0.04 1.49 1.29 2dpyA1 ILE 366 HG13 0.07 -0.09 -0.26 -0.04 1.21 0.88 2dpyA1 ILE 366 HG23 0.09 -0.02 -0.35 -0.04 0.93 0.61 2dpyA1 ILE 366 HD13 0.05 0.02 -0.14 -0.04 0.88 0.76 2dpyA1 ASP 367 H 0.10 0.70 0.29 -0.55 8.40 8.93 2dpyA1 ASP 367 HA 0.08 0.09 0.61 -0.75 4.63 4.65 2dpyA1 ASP 367 HB2 0.07 -0.03 0.01 -0.04 2.71 2.71 2dpyA1 ASP 367 HB3 0.07 0.03 0.12 -0.04 2.70 2.88 2dpyA1 ILE 368 H 0.10 0.28 0.12 -0.55 8.25 8.20 2dpyA1 ILE 368 HA 0.07 0.10 0.37 -0.75 4.18 3.97 2dpyA1 ILE 368 HB 0.12 -0.02 0.07 -0.04 1.89 2.02 2dpyA1 ILE 368 HG12 0.03 0.06 -0.04 -0.04 1.49 1.49 2dpyA1 ILE 368 HG13 0.05 0.00 -0.10 -0.04 1.21 1.12 2dpyA1 ILE 368 HG23 0.07 0.03 -0.11 -0.04 0.93 0.89 2dpyA1 ILE 368 HD13 0.11 -0.05 -0.13 -0.04 0.88 0.77 2dpyA1 GLU 369 H 0.08 -0.00 -0.15 -0.55 8.60 7.98 2dpyA1 GLU 369 HA 0.06 0.17 0.46 -0.75 4.29 4.22 2dpyA1 GLU 369 HB2 0.07 -0.06 0.09 -0.04 2.09 2.14 2dpyA1 GLU 369 HB3 0.05 0.00 -0.06 -0.04 1.99 1.93 2dpyA1 GLU 369 HG2 0.04 0.00 0.00 -0.04 2.34 2.35 2dpyA1 GLU 369 HG3 0.06 0.07 0.06 -0.04 2.34 2.49 2dpyA1 ALA 370 H 0.05 -0.01 -0.34 -0.55 8.40 7.56 2dpyA1 ALA 370 HA 0.03 0.19 0.64 -0.75 4.34 4.45 2dpyA1 ALA 370 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 2dpyA1 SER 371 H 0.04 0.19 -0.26 -0.55 8.46 7.88 2dpyA1 SER 371 HA -0.02 0.18 1.06 -0.75 4.49 4.97 2dpyA1 SER 371 HB2 0.03 0.19 0.33 -0.04 3.95 4.46 2dpyA1 SER 371 HB3 0.08 -0.52 0.24 -0.04 3.93 3.70 2dpyA1 ILE 372 H -0.26 0.45 0.41 -0.55 8.25 8.31 2dpyA1 ILE 372 HA -0.05 0.20 0.65 -0.75 4.18 4.22 2dpyA1 ILE 372 HB -0.10 -0.05 0.00 -0.04 1.89 1.71 2dpyA1 ILE 372 HG12 -0.48 0.02 -0.06 -0.04 1.49 0.92 2dpyA1 ILE 372 HG13 -0.42 -0.17 -0.06 -0.04 1.21 0.51 2dpyA1 ILE 372 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.61 2dpyA1 ILE 372 HD13 -0.12 0.02 -0.09 -0.04 0.88 0.64 2dpyA1 SER 373 H -0.04 0.27 0.10 -0.55 8.46 8.24 2dpyA1 SER 373 HA -0.06 0.17 1.00 -0.75 4.49 4.84 2dpyA1 SER 373 HB2 0.01 0.10 -0.13 -0.04 3.95 3.88 2dpyA1 SER 373 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 2dpyA1 ARG 374 H -0.06 0.47 0.17 -0.55 8.46 8.49 2dpyA1 ARG 374 HA -0.05 0.03 0.39 -0.75 4.34 3.96 2dpyA1 ARG 374 HB2 -0.04 0.16 0.17 -0.04 1.90 2.16 2dpyA1 ARG 374 HB3 -0.03 0.01 -0.00 -0.04 1.80 1.73 2dpyA1 ARG 374 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 2dpyA1 ARG 374 HG3 -0.04 -0.04 -0.10 -0.04 1.67 1.44 2dpyA1 ARG 374 HD2 -0.01 0.02 0.03 -0.04 3.22 3.23 2dpyA1 ARG 374 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2dpyA1 ALA 375 H -0.04 0.14 -0.17 -0.55 8.40 7.78 2dpyA1 ALA 375 HA -0.05 0.17 0.62 -0.75 4.34 4.32 2dpyA1 ALA 375 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2dpyA1 MET 376 H -0.05 0.40 -0.31 -0.55 8.47 7.96 2dpyA1 MET 376 HA -0.03 0.05 0.25 -0.75 4.52 4.03 2dpyA1 MET 376 HB2 -0.01 0.08 0.06 -0.04 2.15 2.23 2dpyA1 MET 376 HB3 -0.06 0.03 0.13 -0.04 2.03 2.09 2dpyA1 MET 376 HG2 -0.09 -0.00 -0.30 -0.04 2.63 2.20 2dpyA1 MET 376 HG3 0.00 -0.08 -0.07 -0.04 2.56 2.38 2dpyA1 MET 376 HE3 0.17 -0.01 -0.02 -0.04 2.10 2.21 2dpyA1 THR 377 H -0.19 0.22 -0.06 -0.55 8.28 7.70 2dpyA1 THR 377 HA -0.45 0.05 0.33 -0.75 4.39 3.57 2dpyA1 THR 377 HB -0.42 0.01 0.05 -0.04 4.32 3.92 2dpyA1 THR 377 HG23 -0.72 -0.00 0.05 -0.04 1.22 0.51 2dpyA1 ALA 378 H -0.11 0.17 -0.49 -0.55 8.40 7.43 2dpyA1 ALA 378 HA -0.07 0.07 0.55 -0.75 4.34 4.14 2dpyA1 ALA 378 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2dpyA1 LEU 379 H -0.07 0.34 -0.20 -0.55 8.37 7.89 2dpyA1 LEU 379 HA -0.02 0.17 0.63 -0.75 4.35 4.37 2dpyA1 LEU 379 HB2 -0.03 0.07 -0.01 -0.04 1.64 1.64 2dpyA1 LEU 379 HB3 -0.04 -0.14 -0.15 -0.04 1.64 1.27 2dpyA1 LEU 379 HG -0.04 0.12 -0.23 -0.04 1.64 1.45 2dpyA1 LEU 379 HD13 -0.03 -0.06 -0.48 -0.04 0.93 0.32 2dpyA1 LEU 379 HD23 -0.04 -0.00 -0.59 -0.04 0.89 0.22 2dpyA1 ILE 380 H -0.06 0.39 -0.07 -0.55 8.25 7.95 2dpyA1 ILE 380 HA 0.12 0.18 1.16 -0.75 4.18 4.88 2dpyA1 ILE 380 HB -0.18 -0.11 0.01 -0.04 1.89 1.57 2dpyA1 ILE 380 HG12 -0.16 0.23 -0.08 -0.04 1.49 1.44 2dpyA1 ILE 380 HG13 -0.09 0.00 -0.10 -0.04 1.21 0.99 2dpyA1 ILE 380 HG23 0.03 0.02 -0.15 -0.04 0.93 0.80 2dpyA1 ILE 380 HD13 -0.26 -0.03 -0.17 -0.04 0.88 0.39 2dpyA1 THR 381 H 0.19 0.10 0.16 -0.55 8.28 8.18 2dpyA1 THR 381 HA 0.08 0.17 0.39 -0.75 4.39 4.27 2dpyA1 THR 381 HB 0.10 -0.02 0.18 -0.04 4.32 4.53 2dpyA1 THR 381 HG23 0.14 0.05 0.11 -0.04 1.22 1.48 2dpyA1 GLU 382 H 0.08 0.19 0.20 -0.55 8.60 8.53 2dpyA1 GLU 382 HA 0.16 0.15 0.49 -0.75 4.29 4.35 2dpyA1 GLU 382 HB2 0.06 -0.00 0.17 -0.04 2.09 2.28 2dpyA1 GLU 382 HB3 0.06 0.03 -0.02 -0.04 1.99 2.02 2dpyA1 GLU 382 HG2 0.08 0.09 0.05 -0.04 2.34 2.52 2dpyA1 GLU 382 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 2dpyA1 GLN 383 H 0.09 0.07 -0.13 -0.55 8.47 7.96 2dpyA1 GLN 383 HA 0.04 0.12 0.42 -0.75 4.36 4.19 2dpyA1 GLN 383 HB2 0.04 0.10 0.08 -0.04 2.15 2.33 2dpyA1 GLN 383 HB3 0.07 -0.09 0.11 -0.04 2.02 2.07 2dpyA1 GLN 383 HG2 0.05 0.03 -0.43 -0.04 2.40 2.01 2dpyA1 GLN 383 HG3 0.04 0.13 -0.06 -0.04 2.39 2.46 2dpyA1 GLN 383 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 2dpyA1 GLN 383 HE22 0.05 0.07 -0.01 -0.04 7.69 7.76 2dpyA1 HIS 384 H 0.21 0.03 -0.39 -0.55 8.41 7.72 2dpyA1 HIS 384 HA 0.04 0.10 0.40 -0.75 4.63 4.42 2dpyA1 HIS 384 HB2 0.10 -0.05 0.05 -0.04 3.26 3.31 2dpyA1 HIS 384 HB3 0.14 0.12 0.07 -0.04 3.20 3.48 2dpyA1 HIS 384 HD2 0.07 -0.11 -0.11 -0.04 6.97 6.76 2dpyA1 HIS 384 HE1 0.23 0.09 0.02 -0.04 7.75 8.04 2dpyA1 TYR 385 H 0.21 0.68 -0.02 -0.55 8.29 8.61 2dpyA1 TYR 385 HA -0.05 0.06 0.37 -0.75 4.56 4.18 2dpyA1 TYR 385 HB2 -0.06 0.14 0.02 -0.04 3.06 3.12 2dpyA1 TYR 385 HB3 -0.01 -0.02 0.07 -0.04 2.98 2.99 2dpyA1 TYR 385 HD2 -0.03 0.01 -0.00 -0.04 7.15 7.09 2dpyA1 TYR 385 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.81 2dpyA1 ALA 386 H 0.05 0.53 -0.43 -0.55 8.40 8.00 2dpyA1 ALA 386 HA -0.21 -0.01 0.46 -0.75 4.34 3.83 2dpyA1 ALA 386 HB3 -0.05 0.04 0.10 -0.04 1.41 1.45 2dpyA1 ARG 387 H -0.02 0.40 -0.19 -0.55 8.46 8.09 2dpyA1 ARG 387 HA -0.39 0.00 0.38 -0.75 4.34 3.58 2dpyA1 ARG 387 HB2 0.06 0.17 0.18 -0.04 1.90 2.27 2dpyA1 ARG 387 HB3 0.10 -0.01 -0.04 -0.04 1.80 1.81 2dpyA1 ARG 387 HG2 0.07 0.02 -0.01 -0.04 1.67 1.70 2dpyA1 ARG 387 HG3 -0.12 -0.07 -0.00 -0.04 1.67 1.44 2dpyA1 ARG 387 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.09 2dpyA1 ARG 387 HD3 0.01 0.31 0.03 -0.04 3.22 3.53 2dpyA1 VAL 388 H 0.03 0.35 -0.34 -0.55 8.24 7.73 2dpyA1 VAL 388 HA 0.11 0.04 0.40 -0.75 4.13 3.93 2dpyA1 VAL 388 HB 0.03 0.09 0.18 -0.04 2.12 2.39 2dpyA1 VAL 388 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 2dpyA1 VAL 388 HG23 0.19 0.07 0.02 -0.04 0.95 1.19 2dpyA1 ARG 389 H -0.29 0.62 -0.01 -0.55 8.46 8.24 2dpyA1 ARG 389 HA -0.11 0.01 0.46 -0.75 4.34 3.95 2dpyA1 ARG 389 HB2 -0.25 0.10 0.16 -0.04 1.90 1.87 2dpyA1 ARG 389 HB3 -0.18 -0.08 0.07 -0.04 1.80 1.57 2dpyA1 ARG 389 HG2 -0.70 -0.06 0.08 -0.04 1.67 0.96 2dpyA1 ARG 389 HG3 -0.90 0.49 0.20 -0.04 1.67 1.42 2dpyA1 ARG 389 HD2 -0.45 -0.02 -0.02 -0.04 3.22 2.69 2dpyA1 ARG 389 HD3 -0.24 -0.04 0.03 -0.04 3.22 2.92 2dpyA1 LEU 390 H -0.21 0.61 -0.20 -0.55 8.37 8.03 2dpyA1 LEU 390 HA -0.12 -0.06 0.38 -0.75 4.35 3.79 2dpyA1 LEU 390 HB2 -0.40 0.20 0.13 -0.04 1.64 1.53 2dpyA1 LEU 390 HB3 -1.00 0.12 -0.01 -0.04 1.64 0.71 2dpyA1 LEU 390 HG -0.21 -0.05 0.02 -0.04 1.64 1.35 2dpyA1 LEU 390 HD13 -0.54 0.01 -0.05 -0.04 0.93 0.31 2dpyA1 LEU 390 HD23 -0.08 -0.02 0.05 -0.04 0.89 0.80 2dpyA1 PHE 391 H 0.11 0.50 -0.28 -0.55 8.34 8.12 2dpyA1 PHE 391 HA 0.48 0.03 0.42 -0.75 4.62 4.79 2dpyA1 PHE 391 HB2 0.31 0.17 0.14 -0.04 3.15 3.73 2dpyA1 PHE 391 HB3 0.10 0.08 0.12 -0.04 3.06 3.32 2dpyA1 PHE 391 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.03 2dpyA1 PHE 391 HE2 -0.42 -0.02 -0.05 -0.04 7.38 6.85 2dpyA1 PHE 391 HZ -0.09 0.07 0.02 -0.04 7.32 7.28 2dpyA1 LYS 392 H 0.20 0.59 -0.11 -0.55 8.42 8.55 2dpyA1 LYS 392 HA 0.24 -0.03 0.41 -0.75 4.32 4.19 2dpyA1 LYS 392 HB2 0.09 0.19 0.22 -0.04 1.87 2.34 2dpyA1 LYS 392 HB3 0.07 -0.03 0.02 -0.04 1.79 1.81 2dpyA1 LYS 392 HG2 0.12 -0.01 0.01 -0.04 1.46 1.54 2dpyA1 LYS 392 HG3 0.08 0.04 0.03 -0.04 1.46 1.56 2dpyA1 LYS 392 HD2 0.12 -0.11 0.05 -0.04 1.69 1.71 2dpyA1 LYS 392 HD3 0.09 0.02 -0.10 -0.04 1.68 1.65 2dpyA1 LYS 392 HE2 0.05 0.07 0.01 -0.04 2.99 3.07 2dpyA1 LYS 392 HE3 0.06 0.01 -0.09 -0.04 2.99 2.92 2dpyA1 GLN 393 H 0.06 0.64 -0.11 -0.55 8.47 8.52 2dpyA1 GLN 393 HA 0.04 -0.03 0.42 -0.75 4.36 4.04 2dpyA1 GLN 393 HB2 0.00 0.15 0.21 -0.04 2.15 2.47 2dpyA1 GLN 393 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 2dpyA1 GLN 393 HG2 0.00 -0.08 0.03 -0.04 2.40 2.31 2dpyA1 GLN 393 HG3 -0.00 0.08 0.04 -0.04 2.39 2.46 2dpyA1 GLN 393 HE21 -0.06 -0.02 -0.07 -0.04 6.97 6.77 2dpyA1 GLN 393 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.54 2dpyA1 LEU 394 H 0.07 0.65 0.01 -0.55 8.37 8.56 2dpyA1 LEU 394 HA 0.06 -0.04 0.33 -0.75 4.35 3.95 2dpyA1 LEU 394 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 2dpyA1 LEU 394 HB3 0.03 -0.01 0.11 -0.04 1.64 1.74 2dpyA1 LEU 394 HG 0.08 0.25 0.17 -0.04 1.64 2.11 2dpyA1 LEU 394 HD13 0.26 0.05 0.03 -0.04 0.93 1.22 2dpyA1 LEU 394 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2dpyA1 LEU 395 H 0.13 0.34 -0.69 -0.55 8.37 7.60 2dpyA1 LEU 395 HA 0.33 0.03 0.46 -0.75 4.35 4.42 2dpyA1 LEU 395 HB2 0.26 0.43 0.17 -0.04 1.64 2.46 2dpyA1 LEU 395 HB3 0.22 0.05 0.12 -0.04 1.64 1.98 2dpyA1 LEU 395 HG 0.33 -0.10 -0.01 -0.04 1.64 1.82 2dpyA1 LEU 395 HD13 0.31 0.01 -0.03 -0.04 0.93 1.18 2dpyA1 LEU 395 HD23 0.29 -0.02 -0.04 -0.04 0.89 1.08 2dpyA1 SER 396 H 0.11 0.63 0.05 -0.55 8.46 8.71 2dpyA1 SER 396 HA 0.07 -0.02 0.52 -0.75 4.49 4.31 2dpyA1 SER 396 HB2 0.05 0.04 0.16 -0.04 3.95 4.15 2dpyA1 SER 396 HB3 0.04 -0.09 0.07 -0.04 3.93 3.91 2dpyA1 SER 397 H 0.06 0.67 0.03 -0.55 8.46 8.67 2dpyA1 SER 397 HA -0.01 -0.02 0.35 -0.75 4.49 4.06 2dpyA1 SER 397 HB2 0.04 0.14 -0.05 -0.04 3.95 4.05 2dpyA1 SER 397 HB3 0.01 -0.09 -0.06 -0.04 3.93 3.75 2dpyA1 PHE 398 H 0.13 0.34 -0.63 -0.55 8.34 7.63 2dpyA1 PHE 398 HA -0.21 0.07 0.63 -0.75 4.62 4.35 2dpyA1 PHE 398 HB2 -0.16 0.00 0.01 -0.04 3.15 2.96 2dpyA1 PHE 398 HB3 -0.19 0.19 0.05 -0.04 3.06 3.06 2dpyA1 PHE 398 HD2 -1.04 0.01 -0.06 -0.04 7.28 6.15 2dpyA1 PHE 398 HE2 -1.30 -0.01 -0.01 -0.04 7.38 6.02 2dpyA1 PHE 398 HZ -0.67 0.01 0.01 -0.04 7.32 6.62 2dpyA1 GLN 399 H -0.05 0.38 -0.09 -0.55 8.47 8.16 2dpyA1 GLN 399 HA -0.45 0.14 0.67 -0.75 4.36 3.96 2dpyA1 GLN 399 HB2 -0.08 -0.05 0.04 -0.04 2.15 2.02 2dpyA1 GLN 399 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 2dpyA1 GLN 399 HG2 0.00 0.23 0.35 -0.04 2.40 2.95 2dpyA1 GLN 399 HG3 -0.04 -0.06 0.04 -0.04 2.39 2.30 2dpyA1 GLN 399 HE21 0.10 -0.12 -0.04 -0.04 6.97 6.87 2dpyA1 GLN 399 HE22 0.14 0.23 -0.05 -0.04 7.69 7.97 2dpyA1 ARG 400 H -0.10 0.48 0.08 -0.55 8.46 8.37 2dpyA1 ARG 400 HA -0.10 0.09 0.45 -0.75 4.34 4.02 2dpyA1 ARG 400 HB2 -0.06 0.07 0.07 -0.04 1.90 1.93 2dpyA1 ARG 400 HB3 -0.06 -0.01 -0.00 -0.04 1.80 1.69 2dpyA1 ARG 400 HG2 -0.03 0.02 0.06 -0.04 1.67 1.68 2dpyA1 ARG 400 HG3 -0.03 0.00 0.01 -0.04 1.67 1.62 2dpyA1 ARG 400 HD2 -0.04 0.00 0.04 -0.04 3.22 3.18 2dpyA1 ARG 400 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2dpyA1 ASN 401 H -0.19 0.25 -0.47 -0.55 8.53 7.58 2dpyA1 ASN 401 HA -0.14 0.07 0.51 -0.75 4.76 4.44 2dpyA1 ASN 401 HB2 -0.12 -0.03 0.09 -0.04 2.88 2.77 2dpyA1 ASN 401 HB3 -0.20 0.36 0.18 -0.04 2.79 3.08 2dpyA1 ASN 401 HD21 -0.24 -0.05 -0.03 -0.04 7.03 6.67 2dpyA1 ASN 401 HD22 -0.10 0.01 0.01 -0.04 7.74 7.62 2dpyA1 ARG 402 H -0.38 0.30 -0.83 -0.55 8.46 7.00 2dpyA1 ARG 402 HA -0.53 -0.01 0.52 -0.75 4.34 3.56 2dpyA1 ARG 402 HB2 -1.08 0.38 0.32 -0.04 1.90 1.48 2dpyA1 ARG 402 HB3 -0.43 0.25 0.20 -0.04 1.80 1.78 2dpyA1 ARG 402 HG2 -0.30 -0.05 0.12 -0.04 1.67 1.41 2dpyA1 ARG 402 HG3 -0.54 -0.06 0.15 -0.04 1.67 1.18 2dpyA1 ARG 402 HD2 -0.23 -0.03 0.03 -0.04 3.22 2.95 2dpyA1 ARG 402 HD3 -0.70 0.02 0.03 -0.04 3.22 2.53 2dpyA1 ASP 403 H -0.19 0.21 -0.72 -0.55 8.40 7.15 2dpyA1 ASP 403 HA -0.11 0.18 0.78 -0.75 4.63 4.73 2dpyA1 ASP 403 HB2 -0.09 0.09 0.02 -0.04 2.71 2.69 2dpyA1 ASP 403 HB3 -0.07 -0.04 0.14 -0.04 2.70 2.69 2dpyA1 LEU 404 H -0.14 0.25 -0.20 -0.55 8.37 7.74 2dpyA1 LEU 404 HA -0.04 0.22 0.85 -0.75 4.35 4.63 2dpyA1 LEU 404 HB2 -0.06 0.06 -0.01 -0.04 1.64 1.59 2dpyA1 LEU 404 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.62 2dpyA1 LEU 404 HG -0.08 -0.12 -0.44 -0.04 1.64 0.96 2dpyA1 LEU 404 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2dpyA1 LEU 404 HD23 -0.03 0.05 -0.08 -0.04 0.89 0.79 2dpyA1 VAL 405 H -0.13 0.19 0.09 -0.55 8.24 7.84 2dpyA1 VAL 405 HA 0.04 0.03 0.83 -0.75 4.13 4.28 2dpyA1 VAL 405 HB -0.15 0.09 0.08 -0.04 2.12 2.10 2dpyA1 VAL 405 HG13 0.04 0.00 0.06 -0.04 0.97 1.02 2dpyA1 VAL 405 HG23 -0.28 0.06 0.02 -0.04 0.95 0.70 2dpyA1 SER 406 H -0.07 0.13 -0.20 -0.55 8.46 7.77 2dpyA1 SER 406 HA -0.02 0.16 0.51 -0.75 4.49 4.39 2dpyA1 SER 406 HB2 -0.06 0.03 0.04 -0.04 3.95 3.92 2dpyA1 SER 406 HB3 -0.03 0.03 0.17 -0.04 3.93 4.06 2dpyA1 VAL 407 H 0.00 -0.05 -0.89 -0.55 8.24 6.75 2dpyA1 VAL 407 HA -0.00 0.22 0.77 -0.75 4.13 4.36 2dpyA1 VAL 407 HB -0.00 -0.08 -0.04 -0.04 2.12 1.96 2dpyA1 VAL 407 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 2dpyA1 VAL 407 HG23 -0.02 -0.00 -0.29 -0.04 0.95 0.60 2dpyA1 GLY 408 H 0.02 -0.02 0.10 -0.55 8.43 7.99 2dpyA1 GLY 408 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 2dpyA1 GLY 408 HA3 0.01 0.24 0.86 -0.51 4.01 4.61 2dpyA1 ALA 409 H 0.02 0.03 0.05 -0.55 8.40 7.97 2dpyA1 ALA 409 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2dpyA1 ALA 409 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2dpyA1 TYR 410 H 0.13 -0.01 -0.29 -0.55 8.29 7.56 2dpyA1 TYR 410 HA -0.01 0.11 0.70 -0.75 4.56 4.60 2dpyA1 TYR 410 HB2 -0.03 -0.00 -0.00 -0.04 3.06 2.99 2dpyA1 TYR 410 HB3 -0.01 0.01 0.17 -0.04 2.98 3.10 2dpyA1 TYR 410 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.07 2dpyA1 TYR 410 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.70 2dpyA1 ALA 411 H -0.27 0.22 0.10 -0.55 8.40 7.90 2dpyA1 ALA 411 HA -0.22 0.14 0.67 -0.75 4.34 4.18 2dpyA1 ALA 411 HB3 -0.14 0.01 0.10 -0.04 1.41 1.34 2dpyA1 LYS 412 H -0.39 0.27 0.04 -0.55 8.42 7.79 2dpyA1 LYS 412 HA -0.65 -0.05 0.30 -0.75 4.32 3.17 2dpyA1 LYS 412 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 2dpyA1 LYS 412 HB3 -0.04 0.02 0.04 -0.04 1.79 1.77 2dpyA1 LYS 412 HG2 0.06 0.01 -0.06 -0.04 1.46 1.43 2dpyA1 LYS 412 HG3 0.32 -0.04 0.02 -0.04 1.46 1.73 2dpyA1 LYS 412 HD2 0.18 0.02 0.02 -0.04 1.69 1.87 2dpyA1 LYS 412 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 2dpyA1 LYS 412 HE2 0.07 0.03 0.04 -0.04 2.99 3.10 2dpyA1 LYS 412 HE3 0.08 -0.02 0.05 -0.04 2.99 3.06 2dpyA1 GLY 413 H -0.03 0.17 0.16 -0.55 8.43 8.19 2dpyA1 GLY 413 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.82 2dpyA1 GLY 413 HA3 -0.06 0.19 0.71 -0.51 4.01 4.35 2dpyA1 SER 414 H -0.08 0.19 0.09 -0.55 8.46 8.11 2dpyA1 SER 414 HA 0.01 0.19 0.75 -0.75 4.49 4.68 2dpyA1 SER 414 HB2 0.02 -0.10 0.16 -0.04 3.95 3.98 2dpyA1 SER 414 HB3 -0.03 0.07 0.05 -0.04 3.93 3.98 2dpyA1 ASP 415 H 0.04 0.15 0.13 -0.55 8.40 8.18 2dpyA1 ASP 415 HA 0.04 0.07 0.40 -0.75 4.63 4.38 2dpyA1 ASP 415 HB2 0.08 0.06 0.05 -0.04 2.71 2.86 2dpyA1 ASP 415 HB3 0.14 0.07 -0.03 -0.04 2.70 2.84 2dpyA1 PRO 416 HA 0.04 0.07 0.33 -0.51 4.44 4.37 2dpyA1 PRO 416 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2dpyA1 PRO 416 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 2dpyA1 PRO 416 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2dpyA1 PRO 416 HG3 0.02 0.14 -0.01 -0.04 2.03 2.14 2dpyA1 PRO 416 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 2dpyA1 PRO 416 HD3 0.03 0.06 -0.03 -0.04 3.65 3.66 2dpyA1 MET 417 H 0.03 0.05 -0.54 -0.55 8.47 7.46 2dpyA1 MET 417 HA 0.02 0.11 0.32 -0.75 4.52 4.21 2dpyA1 MET 417 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 2dpyA1 MET 417 HB3 0.02 -0.04 -0.00 -0.04 2.03 1.97 2dpyA1 MET 417 HG2 0.02 -0.01 -0.10 -0.04 2.63 2.50 2dpyA1 MET 417 HG3 0.02 0.03 -0.28 -0.04 2.56 2.30 2dpyA1 MET 417 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2dpyA1 LEU 418 H 0.04 0.62 -0.07 -0.55 8.37 8.42 2dpyA1 LEU 418 HA 0.01 0.09 0.48 -0.75 4.35 4.18 2dpyA1 LEU 418 HB2 0.01 -0.03 0.11 -0.04 1.64 1.70 2dpyA1 LEU 418 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 2dpyA1 LEU 418 HG -0.08 0.07 -0.07 -0.04 1.64 1.53 2dpyA1 LEU 418 HD13 -0.50 -0.01 -0.04 -0.04 0.93 0.35 2dpyA1 LEU 418 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.75 2dpyA1 ASP 419 H 0.07 0.27 -0.15 -0.55 8.40 8.03 2dpyA1 ASP 419 HA 0.08 0.03 0.49 -0.75 4.63 4.47 2dpyA1 ASP 419 HB2 0.04 0.11 0.15 -0.04 2.71 2.97 2dpyA1 ASP 419 HB3 0.05 0.00 0.04 -0.04 2.70 2.75 2dpyA1 LYS 420 H 0.03 0.72 -0.06 -0.55 8.42 8.55 2dpyA1 LYS 420 HA 0.00 0.05 0.47 -0.75 4.32 4.09 2dpyA1 LYS 420 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 2dpyA1 LYS 420 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 2dpyA1 LYS 420 HG2 0.07 0.03 0.13 -0.04 1.46 1.64 2dpyA1 LYS 420 HG3 0.02 0.00 0.11 -0.04 1.46 1.56 2dpyA1 LYS 420 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 2dpyA1 LYS 420 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 2dpyA1 LYS 420 HE2 0.14 0.03 0.03 -0.04 2.99 3.16 2dpyA1 LYS 420 HE3 0.06 0.04 0.03 -0.04 2.99 3.07 2dpyA1 ALA 421 H -0.01 0.10 -1.33 -0.55 8.40 6.62 2dpyA1 ALA 421 HA -0.02 0.17 0.80 -0.75 4.34 4.54 2dpyA1 ALA 421 HB3 0.02 0.11 0.18 -0.04 1.41 1.67 2dpyA1 ILE 422 H -0.11 0.48 0.19 -0.55 8.25 8.27 2dpyA1 ILE 422 HA -0.58 0.06 0.49 -0.75 4.18 3.39 2dpyA1 ILE 422 HB -0.23 -0.01 0.11 -0.04 1.89 1.72 2dpyA1 ILE 422 HG12 -0.01 0.03 0.10 -0.04 1.49 1.57 2dpyA1 ILE 422 HG13 -0.04 0.10 -0.56 -0.04 1.21 0.67 2dpyA1 ILE 422 HG23 -0.03 0.07 0.12 -0.04 0.93 1.05 2dpyA1 ILE 422 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2dpyA1 THR 423 H -0.05 0.35 -0.10 -0.55 8.28 7.93 2dpyA1 THR 423 HA -0.02 0.02 0.38 -0.75 4.39 4.02 2dpyA1 THR 423 HB -0.02 -0.02 0.05 -0.04 4.32 4.28 2dpyA1 THR 423 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 2dpyA1 LEU 424 H -0.07 0.17 -0.48 -0.55 8.37 7.45 2dpyA1 LEU 424 HA -0.11 0.12 0.64 -0.75 4.35 4.25 2dpyA1 LEU 424 HB2 -0.15 0.18 0.04 -0.04 1.64 1.67 2dpyA1 LEU 424 HB3 -0.31 -0.04 0.07 -0.04 1.64 1.31 2dpyA1 LEU 424 HG -0.07 -0.13 -0.05 -0.04 1.64 1.34 2dpyA1 LEU 424 HD13 -0.12 0.05 0.08 -0.04 0.93 0.90 2dpyA1 LEU 424 HD23 -0.15 0.02 0.06 -0.04 0.89 0.78 2dpyA1 TRP 425 H -0.00 0.23 -0.36 -0.55 7.97 7.29 2dpyA1 TRP 425 HA -0.29 -0.02 0.37 -0.75 4.62 3.93 2dpyA1 TRP 425 HB2 -0.71 0.08 0.17 -0.04 3.23 2.73 2dpyA1 TRP 425 HB3 -0.39 0.22 0.24 -0.04 3.23 3.25 2dpyA1 TRP 425 HD1 -0.14 0.04 -0.06 -0.04 7.22 7.02 2dpyA1 TRP 425 HE1 0.07 0.00 -0.05 -0.04 10.20 10.18 2dpyA1 TRP 425 HE3 -0.27 0.10 -0.02 -0.04 7.59 7.35 2dpyA1 TRP 425 HZ2 0.13 0.00 -0.03 -0.04 7.44 7.50 2dpyA1 TRP 425 HZ3 0.13 0.03 0.01 -0.04 7.13 7.26 2dpyA1 TRP 425 HH2 0.11 -0.03 -0.03 -0.04 7.19 7.20 2dpyA1 PRO 426 HA -0.21 -0.01 0.37 -0.51 4.44 4.09 2dpyA1 PRO 426 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 2dpyA1 PRO 426 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 2dpyA1 PRO 426 HG2 -0.05 0.04 -0.07 -0.04 2.03 1.91 2dpyA1 PRO 426 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 2dpyA1 PRO 426 HD2 0.01 0.14 -0.48 -0.04 3.68 3.31 2dpyA1 PRO 426 HD3 0.14 0.13 0.12 -0.04 3.65 4.00 2dpyA1 GLN 427 H -0.16 0.35 -0.60 -0.55 8.47 7.51 2dpyA1 GLN 427 HA -0.10 0.05 0.53 -0.75 4.36 4.09 2dpyA1 GLN 427 HB2 -0.20 0.25 0.16 -0.04 2.15 2.31 2dpyA1 GLN 427 HB3 -0.13 -0.04 0.05 -0.04 2.02 1.87 2dpyA1 GLN 427 HG2 -0.07 -0.06 -0.01 -0.04 2.40 2.21 2dpyA1 GLN 427 HG3 -0.09 -0.01 0.02 -0.04 2.39 2.26 2dpyA1 GLN 427 HE21 -0.09 0.06 0.03 -0.04 6.97 6.94 2dpyA1 GLN 427 HE22 -0.09 -0.04 0.01 -0.04 7.69 7.52 2dpyA1 LEU 428 H -0.34 0.52 0.11 -0.55 8.37 8.12 2dpyA1 LEU 428 HA -0.03 0.09 0.61 -0.75 4.35 4.27 2dpyA1 LEU 428 HB2 -0.45 -0.07 0.03 -0.04 1.64 1.11 2dpyA1 LEU 428 HB3 -0.69 0.05 0.04 -0.04 1.64 1.00 2dpyA1 LEU 428 HG -0.45 0.16 0.24 -0.04 1.64 1.55 2dpyA1 LEU 428 HD13 -0.90 -0.02 -0.10 -0.04 0.93 -0.14 2dpyA1 LEU 428 HD23 -0.30 0.01 -0.10 -0.04 0.89 0.45 2dpyA1 GLU 429 H -0.63 0.70 0.04 -0.55 8.60 8.17 2dpyA1 GLU 429 HA -0.25 0.01 0.44 -0.75 4.29 3.73 2dpyA1 GLU 429 HB2 -1.33 0.01 0.04 -0.04 2.09 0.77 2dpyA1 GLU 429 HB3 -0.42 0.09 0.01 -0.04 1.99 1.64 2dpyA1 GLU 429 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.23 2dpyA1 GLU 429 HG3 -0.12 -0.05 0.03 -0.04 2.34 2.17 2dpyA1 ALA 430 H -0.15 0.28 -0.50 -0.55 8.40 7.48 2dpyA1 ALA 430 HA -0.06 0.04 0.49 -0.75 4.34 4.05 2dpyA1 ALA 430 HB3 -0.05 0.02 0.09 -0.04 1.41 1.42 2dpyA1 PHE 431 H 0.11 0.08 -0.58 -0.55 8.34 7.39 2dpyA1 PHE 431 HA -0.05 0.05 0.56 -0.75 4.62 4.43 2dpyA1 PHE 431 HB2 -0.01 0.12 0.12 -0.04 3.15 3.33 2dpyA1 PHE 431 HB3 0.10 0.07 0.21 -0.04 3.06 3.41 2dpyA1 PHE 431 HD2 -0.07 0.04 -0.23 -0.04 7.28 6.98 2dpyA1 PHE 431 HE2 -0.17 -0.03 -0.18 -0.04 7.38 6.96 2dpyA1 PHE 431 HZ -0.13 -0.03 -0.09 -0.04 7.32 7.03 2dpyA1 LEU 432 H 0.17 0.46 -0.09 -0.55 8.37 8.36 2dpyA1 LEU 432 HA 0.04 -0.10 0.37 -0.75 4.35 3.91 2dpyA1 LEU 432 HB2 0.16 0.08 0.17 -0.04 1.64 2.01 2dpyA1 LEU 432 HB3 0.16 -0.07 -0.03 -0.04 1.64 1.66 2dpyA1 LEU 432 HG 0.32 0.29 0.06 -0.04 1.64 2.27 2dpyA1 LEU 432 HD13 0.22 -0.03 -0.02 -0.04 0.93 1.06 2dpyA1 LEU 432 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.85 2dpyA1 GLN 433 H -0.09 0.51 -0.03 -0.55 8.47 8.32 2dpyA1 GLN 433 HA -0.24 0.08 0.27 -0.75 4.36 3.72 2dpyA1 GLN 433 HB2 -0.10 0.07 0.16 -0.04 2.15 2.24 2dpyA1 GLN 433 HB3 -0.10 -0.06 -0.01 -0.04 2.02 1.81 2dpyA1 GLN 433 HG2 -0.26 -0.15 0.12 -0.04 2.40 2.07 2dpyA1 GLN 433 HG3 -0.58 -0.06 0.02 -0.04 2.39 1.73 2dpyA1 GLN 433 HE21 0.11 -0.03 -0.06 -0.04 6.97 6.95 2dpyA1 GLN 433 HE22 0.36 -0.09 -0.02 -0.04 7.69 7.91 2dpyA1 GLN 434 H -0.08 0.66 0.55 -0.55 8.47 9.05 2dpyA1 GLN 434 HA -0.08 0.07 0.69 -0.75 4.36 4.28 2dpyA1 GLN 434 HB2 -0.12 0.12 -0.13 -0.04 2.15 1.97 2dpyA1 GLN 434 HB3 -0.07 -0.10 0.11 -0.04 2.02 1.92 2dpyA1 GLN 434 HG2 -0.05 0.24 -0.04 -0.04 2.40 2.51 2dpyA1 GLN 434 HG3 -0.09 -0.06 0.06 -0.04 2.39 2.26 2dpyA1 GLN 434 HE21 -0.02 0.18 0.32 -0.04 6.97 7.40 2dpyA1 GLN 434 HE22 -0.01 0.65 0.20 -0.04 7.69 8.49 2dpyA1 GLY 435 H -0.04 0.12 0.13 -0.55 8.43 8.09 2dpyA1 GLY 435 HA2 -0.03 0.10 0.55 -0.51 4.01 4.11 2dpyA1 GLY 435 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 2dpyA1 ILE 436 H -0.13 0.12 0.16 -0.55 8.25 7.85 2dpyA1 ILE 436 HA -0.24 0.12 0.35 -0.75 4.18 3.65 2dpyA1 ILE 436 HB -0.67 -0.03 0.07 -0.04 1.89 1.22 2dpyA1 ILE 436 HG12 -0.24 0.01 0.04 -0.04 1.49 1.25 2dpyA1 ILE 436 HG13 -0.19 -0.04 0.13 -0.04 1.21 1.07 2dpyA1 ILE 436 HG23 -0.79 0.02 -0.03 -0.04 0.93 0.09 2dpyA1 ILE 436 HD13 -0.19 -0.00 0.01 -0.04 0.88 0.66 2dpyA1 PHE 437 H 0.01 -0.02 -0.33 -0.55 8.34 7.44 2dpyA1 PHE 437 HA 0.17 0.33 0.91 -0.75 4.62 5.28 2dpyA1 PHE 437 HB2 0.01 -0.05 0.02 -0.04 3.15 3.09 2dpyA1 PHE 437 HB3 0.04 0.03 0.14 -0.04 3.06 3.23 2dpyA1 PHE 437 HD2 0.01 0.01 -0.04 -0.04 7.28 7.21 2dpyA1 PHE 437 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2dpyA1 PHE 437 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 2dpyA1 GLU 438 H 0.05 0.48 -0.34 -0.55 8.60 8.24 2dpyA1 GLU 438 HA -0.03 0.10 0.78 -0.75 4.29 4.38 2dpyA1 GLU 438 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 2dpyA1 GLU 438 HB3 -0.02 0.03 0.17 -0.04 1.99 2.12 2dpyA1 GLU 438 HG2 -0.09 -0.01 -0.30 -0.04 2.34 1.90 2dpyA1 GLU 438 HG3 -0.08 0.04 -0.11 -0.04 2.34 2.15 2dpyA1 ARG 439 H -0.22 0.15 0.11 -0.55 8.46 7.95 2dpyA1 ARG 439 HA -0.59 0.28 0.86 -0.75 4.34 4.14 2dpyA1 ARG 439 HB2 -1.22 0.10 -0.03 -0.04 1.90 0.72 2dpyA1 ARG 439 HB3 -0.37 -0.05 0.13 -0.04 1.80 1.47 2dpyA1 ARG 439 HG2 -0.23 -0.19 -0.23 -0.04 1.67 0.97 2dpyA1 ARG 439 HG3 -0.40 0.03 -0.10 -0.04 1.67 1.16 2dpyA1 ARG 439 HD2 -0.40 0.13 -0.03 -0.04 3.22 2.88 2dpyA1 ARG 439 HD3 -0.24 -0.02 -0.02 -0.04 3.22 2.90 2dpyA1 ALA 440 H -0.15 0.63 0.08 -0.55 8.40 8.41 2dpyA1 ALA 440 HA -0.13 0.14 0.79 -0.75 4.34 4.38 2dpyA1 ALA 440 HB3 -0.14 0.00 -0.04 -0.04 1.41 1.19 2dpyA1 ASP 441 H -0.09 0.26 -0.09 -0.55 8.40 7.93 2dpyA1 ASP 441 HA 0.02 0.13 0.28 -0.75 4.63 4.31 2dpyA1 ASP 441 HB2 -0.04 0.18 0.10 -0.04 2.71 2.90 2dpyA1 ASP 441 HB3 -0.01 -0.47 -0.02 -0.04 2.70 2.17 2dpyA1 TRP 442 H 0.24 0.20 0.15 -0.55 7.97 8.01 2dpyA1 TRP 442 HA -0.00 0.15 0.47 -0.75 4.62 4.48 2dpyA1 TRP 442 HB2 0.01 0.03 0.11 -0.04 3.23 3.34 2dpyA1 TRP 442 HB3 -0.01 -0.04 0.18 -0.04 3.23 3.32 2dpyA1 TRP 442 HD1 -0.00 -0.03 -0.10 -0.04 7.22 7.05 2dpyA1 TRP 442 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 2dpyA1 TRP 442 HE3 0.05 -0.10 -0.01 -0.04 7.59 7.49 2dpyA1 TRP 442 HZ2 0.15 -0.02 -0.01 -0.04 7.44 7.52 2dpyA1 TRP 442 HZ3 0.13 0.24 0.07 -0.04 7.13 7.53 2dpyA1 TRP 442 HH2 0.31 0.04 -0.03 -0.04 7.19 7.47 2dpyA1 GLU 443 H 0.18 0.13 0.02 -0.55 8.60 8.38 2dpyA1 GLU 443 HA -0.14 0.10 0.39 -0.75 4.29 3.88 2dpyA1 GLU 443 HB2 0.11 0.06 0.10 -0.04 2.09 2.32 2dpyA1 GLU 443 HB3 0.03 -0.05 0.07 -0.04 1.99 2.01 2dpyA1 GLU 443 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.14 2dpyA1 GLU 443 HG3 0.03 0.05 0.00 -0.04 2.34 2.37 2dpyA1 ASP 444 H -0.05 -0.02 -0.37 -0.55 8.40 7.42 2dpyA1 ASP 444 HA -0.07 0.09 0.32 -0.75 4.63 4.21 2dpyA1 ASP 444 HB2 -0.08 -0.10 -0.00 -0.04 2.71 2.49 2dpyA1 ASP 444 HB3 -0.09 0.12 -0.07 -0.04 2.70 2.62 2dpyA1 SER 445 H -0.17 0.47 -0.53 -0.55 8.46 7.68 2dpyA1 SER 445 HA -0.18 0.07 0.37 -0.75 4.49 3.99 2dpyA1 SER 445 HB2 -0.32 0.08 0.13 -0.04 3.95 3.81 2dpyA1 SER 445 HB3 -0.19 -0.03 -0.06 -0.04 3.93 3.61 2dpyA1 LEU 446 H -0.48 0.55 -0.07 -0.55 8.37 7.82 2dpyA1 LEU 446 HA -0.34 0.08 0.49 -0.75 4.35 3.82 2dpyA1 LEU 446 HB2 -0.39 0.02 0.15 -0.04 1.64 1.38 2dpyA1 LEU 446 HB3 -0.32 -0.03 -0.01 -0.04 1.64 1.24 2dpyA1 LEU 446 HG -1.56 0.13 0.01 -0.04 1.64 0.18 2dpyA1 LEU 446 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.60 2dpyA1 LEU 446 HD23 -0.96 0.00 -0.03 -0.04 0.89 -0.14 2dpyA1 GLN 447 H -0.16 0.75 0.00 -0.55 8.47 8.51 2dpyA1 GLN 447 HA -0.06 -0.03 0.31 -0.75 4.36 3.83 2dpyA1 GLN 447 HB2 -0.07 0.10 0.09 -0.04 2.15 2.24 2dpyA1 GLN 447 HB3 -0.06 0.09 0.03 -0.04 2.02 2.03 2dpyA1 GLN 447 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.36 2dpyA1 GLN 447 HG3 -0.03 -0.05 -0.01 -0.04 2.39 2.26 2dpyA1 GLN 447 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.85 2dpyA1 GLN 447 HE22 -0.03 -0.05 -0.07 -0.04 7.69 7.50 2dpyA1 ALA 448 H -0.04 0.30 -0.72 -0.55 8.40 7.39 2dpyA1 ALA 448 HA 0.03 0.04 0.53 -0.75 4.34 4.18 2dpyA1 ALA 448 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 2dpyA1 LEU 449 H 0.09 0.42 -0.05 -0.55 8.37 8.28 2dpyA1 LEU 449 HA -0.17 0.05 0.49 -0.75 4.35 3.96 2dpyA1 LEU 449 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 2dpyA1 LEU 449 HB3 -0.08 0.00 0.18 -0.04 1.64 1.70 2dpyA1 LEU 449 HG 0.10 -0.05 -0.12 -0.04 1.64 1.53 2dpyA1 LEU 449 HD13 -0.15 0.00 -0.08 -0.04 0.93 0.66 2dpyA1 LEU 449 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 2dpyA1 ASP 450 H -0.03 0.89 -0.03 -0.55 8.40 8.68 2dpyA1 ASP 450 HA 0.02 0.01 0.36 -0.75 4.63 4.27 2dpyA1 ASP 450 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.64 2dpyA1 ASP 450 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.61 2dpyA1 LEU 451 H -0.01 0.22 -0.66 -0.55 8.37 7.39 2dpyA1 LEU 451 HA -0.01 0.13 0.67 -0.75 4.35 4.39 2dpyA1 LEU 451 HB2 -0.01 0.10 0.05 -0.04 1.64 1.75 2dpyA1 LEU 451 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.56 2dpyA1 LEU 451 HG -0.01 0.49 0.20 -0.04 1.64 2.28 2dpyA1 LEU 451 HD13 -0.01 -0.05 -0.01 -0.04 0.93 0.82 2dpyA1 LEU 451 HD23 -0.01 -0.12 -0.18 -0.04 0.89 0.54 2dpyA1 ILE 452 H -0.06 0.25 -0.13 -0.55 8.25 7.76 2dpyA1 ILE 452 HA -0.14 0.06 0.54 -0.75 4.18 3.88 2dpyA1 ILE 452 HB -0.29 0.04 0.12 -0.04 1.89 1.72 2dpyA1 ILE 452 HG12 -0.12 -0.06 -0.01 -0.04 1.49 1.26 2dpyA1 ILE 452 HG13 -0.04 0.09 0.03 -0.04 1.21 1.25 2dpyA1 ILE 452 HG23 -0.63 -0.03 -0.11 -0.04 0.93 0.12 2dpyA1 ILE 452 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 2dpyA1 PHE 453 H 0.03 0.23 -0.35 -0.55 8.34 7.70 2dpyA1 PHE 453 HA -0.07 0.25 1.27 -0.75 4.62 5.31 2dpyA1 PHE 453 HB2 -0.06 0.17 0.09 -0.04 3.15 3.31 2dpyA1 PHE 453 HB3 -0.04 -0.08 0.00 -0.04 3.06 2.90 2dpyA1 PHE 453 HD2 -0.04 -0.00 0.00 -0.04 7.28 7.20 2dpyA1 PHE 453 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 2dpyA1 PHE 453 HZ -0.24 0.01 -0.25 -0.04 7.32 6.81 2dpyA1 PRO 454 HA 0.06 0.33 1.12 -0.51 4.44 5.44 2dpyA1 PRO 454 HB2 0.01 -0.16 0.13 -0.04 2.28 2.23 2dpyA1 PRO 454 HB3 0.00 0.01 -0.10 -0.04 2.02 1.89 2dpyA1 PRO 454 HG2 0.02 0.03 -0.29 -0.04 2.03 1.75 2dpyA1 PRO 454 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 2dpyA1 PRO 454 HD2 0.08 0.09 0.13 -0.04 3.68 3.94 2dpyA1 PRO 454 HD3 0.17 0.06 0.07 -0.04 3.65 3.91 2dpyA1 THR 455 H 0.01 0.15 0.10 -0.55 8.28 7.99 2dpyA1 THR 455 HA 0.01 0.16 0.74 -0.75 4.39 4.54 2dpyA1 THR 455 HB 0.01 0.04 0.06 -0.04 4.32 4.39 2dpyA1 THR 455 HG23 0.01 -0.00 0.15 -0.04 1.22 1.33 2dpyA1 VAL 456 H 0.01 0.28 -0.02 -0.55 8.24 7.96 2dpyA1 VAL 456 HA 0.01 0.06 0.08 -0.75 4.13 3.52 2dpyA1 VAL 456 HB 0.00 -0.01 0.01 -0.04 2.12 2.09 2dpyA1 VAL 456 HG13 0.00 -0.01 0.00 -0.04 0.97 0.93 2dpyA1 VAL 456 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94