============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 19 1.000 10.810 31.608 38.797 -99.200 -91.000 TYR 63 0.840 11.482 21.722 16.571 -99.200 -91.000 PHE 90 1.000 28.363 15.401 13.387 -99.200 -91.000 HIS 95 0.900 26.851 5.248 12.762 -99.200 -91.000 TYR 101 0.840 26.191 19.908 2.411 -99.200 -91.000 PHE 181 1.000 21.884 17.602 23.158 -99.200 -91.000 PHE 192 1.000 9.241 21.743 29.490 -99.200 -91.000 TYR 193 0.840 17.095 20.071 31.894 -99.200 -91.000 PHE 225 1.000 6.938 32.357 20.545 -99.200 -91.000 TYR 234 0.840 22.859 18.144 -3.965 -99.200 -91.000 PHE 238 1.000 20.311 27.006 5.654 -99.200 -91.000 PHE 260 1.000 23.222 52.108 -10.725 -99.200 -91.000 TYR 261 0.840 22.592 46.192 -3.986 -99.200 -91.000 TYR 263 0.840 31.793 48.219 2.883 -99.200 -91.000 TYR 278 0.840 33.518 44.959 -5.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xp8A1 ALA 15 HA 0.00 0.02 0.19 -0.75 4.34 3.79 1xp8A1 ALA 15 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 1xp8A1 LYS 16 H 0.00 0.07 0.20 -0.55 8.42 8.14 1xp8A1 LYS 16 HA 0.00 0.23 0.98 -0.75 4.32 4.78 1xp8A1 LYS 16 HB2 0.00 0.08 -0.06 -0.04 1.87 1.84 1xp8A1 LYS 16 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1xp8A1 LYS 16 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1xp8A1 LYS 16 HG3 0.00 -0.04 -0.13 -0.04 1.46 1.26 1xp8A1 LYS 16 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 1xp8A1 LYS 16 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1xp8A1 LYS 16 HE2 0.00 -0.04 0.31 -0.04 2.99 3.23 1xp8A1 LYS 16 HE3 0.00 0.06 0.10 -0.04 2.99 3.12 1xp8A1 GLU 17 H 0.00 0.15 0.20 -0.55 8.60 8.41 1xp8A1 GLU 17 HA 0.00 0.12 0.42 -0.75 4.29 4.08 1xp8A1 GLU 17 HB2 0.00 0.04 0.16 -0.04 2.09 2.26 1xp8A1 GLU 17 HB3 0.00 0.04 0.15 -0.04 1.99 2.14 1xp8A1 GLU 17 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 1xp8A1 GLU 17 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 1xp8A1 ARG 18 H 0.00 -0.02 -1.04 -0.55 8.46 6.84 1xp8A1 ARG 18 HA 0.00 0.12 0.47 -0.75 4.34 4.18 1xp8A1 ARG 18 HB2 0.00 0.00 -0.12 -0.04 1.90 1.74 1xp8A1 ARG 18 HB3 0.00 0.06 -0.08 -0.04 1.80 1.75 1xp8A1 ARG 18 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 1xp8A1 ARG 18 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 1xp8A1 ARG 18 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 1xp8A1 ARG 18 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1xp8A1 SER 19 H 0.00 0.23 -0.05 -0.55 8.46 8.11 1xp8A1 SER 19 HA 0.01 0.03 0.33 -0.75 4.49 4.10 1xp8A1 SER 19 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 1xp8A1 SER 19 HB3 0.00 0.16 0.13 -0.04 3.93 4.18 1xp8A1 LYS 20 H 0.00 0.05 -1.02 -0.55 8.42 6.90 1xp8A1 LYS 20 HA 0.01 0.10 0.54 -0.75 4.32 4.21 1xp8A1 LYS 20 HB2 0.00 0.12 0.08 -0.04 1.87 2.03 1xp8A1 LYS 20 HB3 0.00 0.01 -0.07 -0.04 1.79 1.70 1xp8A1 LYS 20 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 1xp8A1 LYS 20 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1xp8A1 LYS 20 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1xp8A1 LYS 20 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1xp8A1 LYS 20 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1xp8A1 LYS 20 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1xp8A1 ALA 21 H 0.01 0.41 0.06 -0.55 8.40 8.32 1xp8A1 ALA 21 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1xp8A1 ALA 21 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1xp8A1 ILE 22 H 0.01 0.39 -0.48 -0.55 8.25 7.62 1xp8A1 ILE 22 HA 0.01 0.04 0.41 -0.75 4.18 3.90 1xp8A1 ILE 22 HB 0.01 0.13 0.07 -0.04 1.89 2.06 1xp8A1 ILE 22 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 1xp8A1 ILE 22 HG13 0.01 0.09 -0.06 -0.04 1.21 1.20 1xp8A1 ILE 22 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 1xp8A1 ILE 22 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1xp8A1 GLU 23 H 0.01 0.40 -0.01 -0.55 8.60 8.44 1xp8A1 GLU 23 HA 0.01 0.03 0.44 -0.75 4.29 4.02 1xp8A1 GLU 23 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1xp8A1 GLU 23 HB3 0.01 -0.00 0.14 -0.04 1.99 2.09 1xp8A1 GLU 23 HG2 0.01 0.19 0.27 -0.04 2.34 2.76 1xp8A1 GLU 23 HG3 0.01 0.04 0.00 -0.04 2.34 2.34 1xp8A1 THR 24 H 0.01 0.33 -0.64 -0.55 8.28 7.43 1xp8A1 THR 24 HA 0.01 0.07 0.53 -0.75 4.39 4.25 1xp8A1 THR 24 HB 0.01 0.11 0.14 -0.04 4.32 4.53 1xp8A1 THR 24 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1xp8A1 ALA 25 H 0.01 0.58 0.05 -0.55 8.40 8.49 1xp8A1 ALA 25 HA 0.02 0.01 0.48 -0.75 4.34 4.09 1xp8A1 ALA 25 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1xp8A1 MET 26 H 0.02 0.47 -0.17 -0.55 8.47 8.24 1xp8A1 MET 26 HA 0.03 0.03 0.31 -0.75 4.52 4.14 1xp8A1 MET 26 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 1xp8A1 MET 26 HB3 0.02 0.04 -0.03 -0.04 2.03 2.01 1xp8A1 MET 26 HG2 0.03 -0.03 -0.06 -0.04 2.63 2.52 1xp8A1 MET 26 HG3 0.02 0.21 -0.01 -0.04 2.56 2.74 1xp8A1 MET 26 HE3 0.02 0.01 -0.10 -0.04 2.10 1.99 1xp8A1 SER 27 H 0.01 0.38 -0.36 -0.55 8.46 7.94 1xp8A1 SER 27 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1xp8A1 SER 27 HB2 0.00 0.13 0.22 -0.04 3.95 4.26 1xp8A1 SER 27 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 1xp8A1 GLN 28 H 0.00 0.63 -0.02 -0.55 8.47 8.55 1xp8A1 GLN 28 HA -0.03 -0.01 0.40 -0.75 4.36 3.97 1xp8A1 GLN 28 HB2 0.01 0.07 0.18 -0.04 2.15 2.36 1xp8A1 GLN 28 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 1xp8A1 GLN 28 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.34 1xp8A1 GLN 28 HG3 0.00 0.46 0.19 -0.04 2.39 2.99 1xp8A1 GLN 28 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 1xp8A1 GLN 28 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1xp8A1 ILE 29 H 0.03 0.79 -0.16 -0.55 8.25 8.37 1xp8A1 ILE 29 HA 0.10 -0.03 0.40 -0.75 4.18 3.90 1xp8A1 ILE 29 HB 0.08 0.15 0.11 -0.04 1.89 2.19 1xp8A1 ILE 29 HG12 0.14 -0.07 0.01 -0.04 1.49 1.53 1xp8A1 ILE 29 HG13 0.07 0.15 0.09 -0.04 1.21 1.48 1xp8A1 ILE 29 HG23 0.22 -0.01 -0.18 -0.04 0.93 0.92 1xp8A1 ILE 29 HD13 0.06 -0.04 -0.15 -0.04 0.88 0.71 1xp8A1 GLU 30 H 0.03 0.57 -0.16 -0.55 8.60 8.49 1xp8A1 GLU 30 HA 0.06 0.25 0.44 -0.75 4.29 4.29 1xp8A1 GLU 30 HB2 0.01 0.06 0.11 -0.04 2.09 2.24 1xp8A1 GLU 30 HB3 0.02 -0.12 -0.11 -0.04 1.99 1.74 1xp8A1 GLU 30 HG2 0.05 -0.07 0.05 -0.04 2.34 2.34 1xp8A1 GLU 30 HG3 0.04 0.33 0.08 -0.04 2.34 2.75 1xp8A1 LYS 31 H -0.04 0.47 -0.25 -0.55 8.42 8.05 1xp8A1 LYS 31 HA -0.04 0.01 0.48 -0.75 4.32 4.01 1xp8A1 LYS 31 HB2 -0.07 0.17 0.26 -0.04 1.87 2.18 1xp8A1 LYS 31 HB3 -0.07 -0.07 0.01 -0.04 1.79 1.62 1xp8A1 LYS 31 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.34 1xp8A1 LYS 31 HG3 -0.02 0.21 -0.11 -0.04 1.46 1.50 1xp8A1 LYS 31 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.50 1xp8A1 LYS 31 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1xp8A1 LYS 31 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1xp8A1 LYS 31 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1xp8A1 ALA 32 H -0.20 0.61 0.04 -0.55 8.40 8.29 1xp8A1 ALA 32 HA -0.32 0.02 0.49 -0.75 4.34 3.78 1xp8A1 ALA 32 HB3 -0.80 -0.02 0.11 -0.04 1.41 0.66 1xp8A1 PHE 33 H -0.17 0.56 -0.03 -0.55 8.34 8.15 1xp8A1 PHE 33 HA 0.00 0.18 1.00 -0.75 4.62 5.05 1xp8A1 PHE 33 HB2 0.00 0.07 0.06 -0.04 3.15 3.24 1xp8A1 PHE 33 HB3 0.00 -0.03 0.15 -0.04 3.06 3.14 1xp8A1 PHE 33 HD2 0.00 0.07 0.01 -0.04 7.28 7.33 1xp8A1 PHE 33 HE2 -0.00 -0.06 -0.02 -0.04 7.38 7.26 1xp8A1 PHE 33 HZ -0.00 -0.07 -0.02 -0.04 7.32 7.18 1xp8A1 GLY 34 H 0.01 0.26 -0.20 -0.55 8.43 7.96 1xp8A1 GLY 34 HA2 0.02 0.02 0.42 -0.51 4.01 3.97 1xp8A1 GLY 34 HA3 0.05 0.16 0.70 -0.51 4.01 4.42 1xp8A1 LYS 35 H 0.03 0.10 0.19 -0.55 8.42 8.18 1xp8A1 LYS 35 HA 0.03 -0.04 0.52 -0.75 4.32 4.07 1xp8A1 LYS 35 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 1xp8A1 LYS 35 HB3 0.02 0.02 0.05 -0.04 1.79 1.83 1xp8A1 LYS 35 HG2 0.01 -0.01 0.12 -0.04 1.46 1.54 1xp8A1 LYS 35 HG3 0.01 0.01 0.08 -0.04 1.46 1.53 1xp8A1 LYS 35 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1xp8A1 LYS 35 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1xp8A1 LYS 35 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1xp8A1 LYS 35 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 1xp8A1 GLY 36 H 0.02 0.07 0.16 -0.55 8.43 8.14 1xp8A1 GLY 36 HA2 0.01 -0.06 0.18 -0.51 4.01 3.63 1xp8A1 GLY 36 HA3 0.01 0.40 0.59 -0.51 4.01 4.50 1xp8A1 SER 37 H 0.05 0.29 -0.21 -0.55 8.46 8.05 1xp8A1 SER 37 HA 0.04 0.10 0.34 -0.75 4.49 4.22 1xp8A1 SER 37 HB2 0.12 0.12 -0.06 -0.04 3.95 4.08 1xp8A1 SER 37 HB3 0.15 -0.13 -0.14 -0.04 3.93 3.76 1xp8A1 ILE 38 H 0.04 0.15 -0.29 -0.55 8.25 7.60 1xp8A1 ILE 38 HA 0.03 0.11 0.44 -0.75 4.18 4.01 1xp8A1 ILE 38 HB 0.04 0.14 -0.12 -0.04 1.89 1.91 1xp8A1 ILE 38 HG12 0.03 -0.05 -0.27 -0.04 1.49 1.16 1xp8A1 ILE 38 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 1xp8A1 ILE 38 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 1xp8A1 ILE 38 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1xp8A1 MET 39 H 0.03 0.30 0.10 -0.55 8.47 8.35 1xp8A1 MET 39 HA 0.02 0.03 0.46 -0.75 4.52 4.28 1xp8A1 MET 39 HB2 0.01 0.02 0.00 -0.04 2.15 2.14 1xp8A1 MET 39 HB3 0.01 0.11 -0.14 -0.04 2.03 1.97 1xp8A1 MET 39 HG2 0.01 -0.01 -0.28 -0.04 2.63 2.30 1xp8A1 MET 39 HG3 0.01 0.00 -0.29 -0.04 2.56 2.24 1xp8A1 MET 39 HE3 -0.02 0.07 -0.23 -0.04 2.10 1.89 1xp8A1 LYS 40 H 0.02 0.14 0.13 -0.55 8.42 8.15 1xp8A1 LYS 40 HA 0.03 0.09 0.60 -0.75 4.32 4.28 1xp8A1 LYS 40 HB2 0.02 0.00 0.14 -0.04 1.87 1.98 1xp8A1 LYS 40 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 1xp8A1 LYS 40 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1xp8A1 LYS 40 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1xp8A1 LYS 40 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1xp8A1 LYS 40 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 1xp8A1 LYS 40 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1xp8A1 LYS 40 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1xp8A1 LEU 41 H 0.04 0.13 0.19 -0.55 8.37 8.19 1xp8A1 LEU 41 HA 0.05 0.16 0.32 -0.75 4.35 4.13 1xp8A1 LEU 41 HB2 0.05 -0.10 0.11 -0.04 1.64 1.67 1xp8A1 LEU 41 HB3 0.08 0.09 0.05 -0.04 1.64 1.82 1xp8A1 LEU 41 HG 0.10 -0.06 0.10 -0.04 1.64 1.74 1xp8A1 LEU 41 HD13 0.13 0.00 0.02 -0.04 0.93 1.05 1xp8A1 LEU 41 HD23 0.19 0.06 0.01 -0.04 0.89 1.11 1xp8A1 GLY 42 H 0.03 -0.06 -0.39 -0.55 8.43 7.46 1xp8A1 GLY 42 HA2 0.02 0.24 0.74 -0.51 4.01 4.50 1xp8A1 GLY 42 HA3 0.02 -0.07 0.27 -0.51 4.01 3.71 1xp8A1 ALA 43 H 0.02 0.42 -0.27 -0.55 8.40 8.02 1xp8A1 ALA 43 HA 0.01 -0.02 0.41 -0.75 4.34 3.98 1xp8A1 ALA 43 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 1xp8A1 GLU 44 H 0.01 0.07 0.16 -0.55 8.60 8.29 1xp8A1 GLU 44 HA 0.01 0.09 0.59 -0.75 4.29 4.22 1xp8A1 GLU 44 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 1xp8A1 GLU 44 HB3 0.01 0.07 0.04 -0.04 1.99 2.06 1xp8A1 GLU 44 HG2 0.01 -0.07 0.11 -0.04 2.34 2.35 1xp8A1 GLU 44 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 1xp8A1 SER 45 H 0.00 0.17 0.16 -0.55 8.46 8.24 1xp8A1 SER 45 HA 0.00 -0.00 0.32 -0.75 4.49 4.05 1xp8A1 SER 45 HB2 -0.00 0.15 0.18 -0.04 3.95 4.23 1xp8A1 SER 45 HB3 -0.00 -0.04 0.20 -0.04 3.93 4.05 1xp8A1 LYS 46 H 0.00 0.18 0.06 -0.55 8.42 8.11 1xp8A1 LYS 46 HA 0.00 0.12 0.27 -0.75 4.32 3.95 1xp8A1 LYS 46 HB2 0.00 -0.06 -0.42 -0.04 1.87 1.35 1xp8A1 LYS 46 HB3 0.00 0.11 0.14 -0.04 1.79 2.01 1xp8A1 LYS 46 HG2 0.00 -0.08 0.08 -0.04 1.46 1.43 1xp8A1 LYS 46 HG3 0.00 0.05 0.10 -0.04 1.46 1.58 1xp8A1 LYS 46 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1xp8A1 LYS 46 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 1xp8A1 LYS 46 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1xp8A1 LYS 46 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1xp8A1 LEU 47 H 0.00 0.06 -0.31 -0.55 8.37 7.58 1xp8A1 LEU 47 HA 0.01 -0.01 0.47 -0.75 4.35 4.07 1xp8A1 LEU 47 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1xp8A1 LEU 47 HB3 0.00 0.11 0.12 -0.04 1.64 1.84 1xp8A1 LEU 47 HG 0.01 -0.00 -0.28 -0.04 1.64 1.33 1xp8A1 LEU 47 HD13 0.01 -0.06 0.02 -0.04 0.93 0.86 1xp8A1 LEU 47 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.82 1xp8A1 ASP 48 H 0.01 0.08 0.17 -0.55 8.40 8.11 1xp8A1 ASP 48 HA 0.01 0.10 0.50 -0.75 4.63 4.48 1xp8A1 ASP 48 HB2 0.01 0.02 0.17 -0.04 2.71 2.86 1xp8A1 ASP 48 HB3 0.01 -0.03 0.24 -0.04 2.70 2.88 1xp8A1 VAL 49 H 0.00 0.41 0.26 -0.55 8.24 8.37 1xp8A1 VAL 49 HA 0.01 0.12 0.76 -0.75 4.13 4.27 1xp8A1 VAL 49 HB 0.01 0.04 0.03 -0.04 2.12 2.16 1xp8A1 VAL 49 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 1xp8A1 VAL 49 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 1xp8A1 GLN 50 H 0.01 0.15 0.13 -0.55 8.47 8.21 1xp8A1 GLN 50 HA 0.00 0.09 0.62 -0.75 4.36 4.32 1xp8A1 GLN 50 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1xp8A1 GLN 50 HB3 0.00 0.07 0.04 -0.04 2.02 2.10 1xp8A1 GLN 50 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.35 1xp8A1 GLN 50 HG3 0.00 0.02 0.01 -0.04 2.39 2.39 1xp8A1 GLN 50 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 1xp8A1 GLN 50 HE22 0.01 -0.02 -0.19 -0.04 7.69 7.44 1xp8A1 VAL 51 H 0.00 0.16 0.15 -0.55 8.24 8.00 1xp8A1 VAL 51 HA 0.00 0.28 0.71 -0.75 4.13 4.36 1xp8A1 VAL 51 HB 0.00 0.04 -0.12 -0.04 2.12 2.00 1xp8A1 VAL 51 HG13 -0.00 -0.10 -0.73 -0.04 0.97 0.10 1xp8A1 VAL 51 HG23 -0.00 0.08 -0.63 -0.04 0.95 0.37 1xp8A1 VAL 52 H 0.00 0.40 -0.07 -0.55 8.24 8.02 1xp8A1 VAL 52 HA 0.00 0.14 0.70 -0.75 4.13 4.22 1xp8A1 VAL 52 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 1xp8A1 VAL 52 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 1xp8A1 VAL 52 HG23 0.00 0.03 -0.20 -0.04 0.95 0.73 1xp8A1 SER 53 H -0.00 0.18 -0.02 -0.55 8.46 8.07 1xp8A1 SER 53 HA -0.01 0.10 0.50 -0.75 4.49 4.32 1xp8A1 SER 53 HB2 -0.00 0.16 0.07 -0.04 3.95 4.14 1xp8A1 SER 53 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 1xp8A1 THR 54 H -0.01 0.13 0.10 -0.55 8.28 7.95 1xp8A1 THR 54 HA 0.00 0.21 0.45 -0.75 4.39 4.30 1xp8A1 THR 54 HB -0.02 0.00 0.03 -0.04 4.32 4.28 1xp8A1 THR 54 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.10 1xp8A1 GLY 55 H -0.01 0.07 -0.33 -0.55 8.43 7.62 1xp8A1 GLY 55 HA2 -0.00 0.08 0.20 -0.51 4.01 3.78 1xp8A1 GLY 55 HA3 0.01 0.28 0.71 -0.51 4.01 4.50 1xp8A1 SER 56 H -0.03 0.15 -0.48 -0.55 8.46 7.56 1xp8A1 SER 56 HA -0.02 0.17 0.75 -0.75 4.49 4.64 1xp8A1 SER 56 HB2 -0.11 -0.09 0.05 -0.04 3.95 3.76 1xp8A1 SER 56 HB3 -0.09 -0.01 -0.01 -0.04 3.93 3.78 1xp8A1 LEU 57 H -0.02 0.29 -0.01 -0.55 8.37 8.09 1xp8A1 LEU 57 HA -0.02 0.11 0.30 -0.75 4.35 3.99 1xp8A1 LEU 57 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1xp8A1 LEU 57 HB3 -0.01 0.12 -0.06 -0.04 1.64 1.65 1xp8A1 LEU 57 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 1xp8A1 LEU 57 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1xp8A1 LEU 57 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.79 1xp8A1 SER 58 H -0.03 0.06 -0.25 -0.55 8.46 7.70 1xp8A1 SER 58 HA -0.02 0.19 0.36 -0.75 4.49 4.26 1xp8A1 SER 58 HB2 -0.02 0.11 0.01 -0.04 3.95 4.00 1xp8A1 SER 58 HB3 -0.02 0.03 0.07 -0.04 3.93 3.96 1xp8A1 LEU 59 H -0.07 0.07 -0.31 -0.55 8.37 7.52 1xp8A1 LEU 59 HA -0.06 0.09 0.28 -0.75 4.35 3.91 1xp8A1 LEU 59 HB2 -0.13 -0.05 -0.02 -0.04 1.64 1.39 1xp8A1 LEU 59 HB3 -0.09 0.10 -0.00 -0.04 1.64 1.60 1xp8A1 LEU 59 HG -0.06 0.04 -0.30 -0.04 1.64 1.27 1xp8A1 LEU 59 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 1xp8A1 LEU 59 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.60 1xp8A1 ASP 60 H -0.03 0.26 -0.38 -0.55 8.40 7.70 1xp8A1 ASP 60 HA -0.02 -0.00 0.07 -0.75 4.63 3.92 1xp8A1 ASP 60 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 1xp8A1 ASP 60 HB3 -0.01 0.14 -0.18 -0.04 2.70 2.61 1xp8A1 LEU 61 H -0.02 0.38 -0.39 -0.55 8.37 7.80 1xp8A1 LEU 61 HA -0.01 0.12 0.43 -0.75 4.35 4.14 1xp8A1 LEU 61 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 1xp8A1 LEU 61 HB3 -0.01 0.07 0.20 -0.04 1.64 1.86 1xp8A1 LEU 61 HG -0.00 -0.05 -0.02 -0.04 1.64 1.53 1xp8A1 LEU 61 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1xp8A1 LEU 61 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1xp8A1 ALA 62 H -0.02 0.63 -0.01 -0.55 8.40 8.46 1xp8A1 ALA 62 HA -0.01 0.07 0.38 -0.75 4.34 4.03 1xp8A1 ALA 62 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 1xp8A1 LEU 63 H -0.03 0.46 -0.45 -0.55 8.37 7.81 1xp8A1 LEU 63 HA -0.03 0.03 0.34 -0.75 4.35 3.93 1xp8A1 LEU 63 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 1xp8A1 LEU 63 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 1xp8A1 LEU 63 HG -0.03 0.01 -0.10 -0.04 1.64 1.48 1xp8A1 LEU 63 HD13 -0.02 -0.06 -0.37 -0.04 0.93 0.43 1xp8A1 LEU 63 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 1xp8A1 GLY 64 H -0.01 0.34 -1.12 -0.55 8.43 7.08 1xp8A1 GLY 64 HA2 -0.01 0.10 0.38 -0.51 4.01 3.98 1xp8A1 GLY 64 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 1xp8A1 VAL 65 H -0.01 0.64 -0.02 -0.55 8.24 8.30 1xp8A1 VAL 65 HA -0.00 0.18 0.65 -0.75 4.13 4.21 1xp8A1 VAL 65 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1xp8A1 VAL 65 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.88 1xp8A1 VAL 65 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.86 1xp8A1 GLY 66 H -0.01 0.26 -0.52 -0.55 8.43 7.61 1xp8A1 GLY 66 HA2 -0.01 -0.02 0.08 -0.51 4.01 3.56 1xp8A1 GLY 66 HA3 -0.00 0.15 0.43 -0.51 4.01 4.07 1xp8A1 GLY 67 H -0.01 0.42 -0.17 -0.55 8.43 8.12 1xp8A1 GLY 67 HA2 -0.01 -0.17 0.19 -0.51 4.01 3.50 1xp8A1 GLY 67 HA3 -0.01 0.09 0.11 -0.51 4.01 3.69 1xp8A1 ILE 68 H -0.00 0.36 0.09 -0.55 8.25 8.15 1xp8A1 ILE 68 HA -0.00 0.14 0.54 -0.75 4.18 4.10 1xp8A1 ILE 68 HB 0.01 0.09 -0.10 -0.04 1.89 1.85 1xp8A1 ILE 68 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 1xp8A1 ILE 68 HG13 0.00 -0.02 0.04 -0.04 1.21 1.19 1xp8A1 ILE 68 HG23 0.00 -0.04 -0.10 -0.04 0.93 0.75 1xp8A1 ILE 68 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1xp8A1 PRO 69 HA 0.01 0.26 0.51 -0.51 4.44 4.70 1xp8A1 PRO 69 HB2 0.01 0.12 -0.10 -0.04 2.28 2.28 1xp8A1 PRO 69 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 1xp8A1 PRO 69 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.94 1xp8A1 PRO 69 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 1xp8A1 PRO 69 HD2 0.01 -0.05 0.14 -0.04 3.68 3.74 1xp8A1 PRO 69 HD3 -0.00 0.22 0.16 -0.04 3.65 3.99 1xp8A1 ARG 70 H 0.01 0.73 0.20 -0.55 8.46 8.85 1xp8A1 ARG 70 HA 0.01 0.04 0.19 -0.75 4.34 3.83 1xp8A1 ARG 70 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.80 1xp8A1 ARG 70 HB3 0.01 -0.12 -0.19 -0.04 1.80 1.45 1xp8A1 ARG 70 HG2 0.01 0.09 -0.17 -0.04 1.67 1.55 1xp8A1 ARG 70 HG3 0.01 -0.03 -0.35 -0.04 1.67 1.26 1xp8A1 ARG 70 HD2 0.00 -0.18 -0.17 -0.04 3.22 2.84 1xp8A1 ARG 70 HD3 0.00 0.09 -0.00 -0.04 3.22 3.27 1xp8A1 GLY 71 H 0.01 0.45 -0.12 -0.55 8.43 8.22 1xp8A1 GLY 71 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1xp8A1 GLY 71 HA3 0.02 0.07 0.46 -0.51 4.01 4.04 1xp8A1 ARG 72 H 0.03 0.19 -0.46 -0.55 8.46 7.66 1xp8A1 ARG 72 HA 0.04 0.18 0.80 -0.75 4.34 4.62 1xp8A1 ARG 72 HB2 0.03 0.14 -0.17 -0.04 1.90 1.86 1xp8A1 ARG 72 HB3 0.04 -0.11 0.06 -0.04 1.80 1.75 1xp8A1 ARG 72 HG2 0.03 0.10 -0.44 -0.04 1.67 1.32 1xp8A1 ARG 72 HG3 0.02 -0.05 -0.15 -0.04 1.67 1.45 1xp8A1 ARG 72 HD2 0.04 -0.08 0.04 -0.04 3.22 3.18 1xp8A1 ARG 72 HD3 0.04 0.09 -0.03 -0.04 3.22 3.28 1xp8A1 ILE 73 H 0.07 0.21 0.19 -0.55 8.25 8.17 1xp8A1 ILE 73 HA 0.11 0.22 0.92 -0.75 4.18 4.68 1xp8A1 ILE 73 HB 0.09 0.08 0.04 -0.04 1.89 2.07 1xp8A1 ILE 73 HG12 0.19 -0.02 -0.11 -0.04 1.49 1.51 1xp8A1 ILE 73 HG13 0.09 0.06 -0.13 -0.04 1.21 1.20 1xp8A1 ILE 73 HG23 0.18 -0.04 -0.24 -0.04 0.93 0.80 1xp8A1 ILE 73 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1xp8A1 THR 74 H 0.12 0.77 0.40 -0.55 8.28 9.02 1xp8A1 THR 74 HA 0.06 0.21 1.05 -0.75 4.39 4.96 1xp8A1 THR 74 HB 0.05 0.02 0.01 -0.04 4.32 4.36 1xp8A1 THR 74 HG23 0.03 -0.04 -0.26 -0.04 1.22 0.91 1xp8A1 GLU 75 H 0.07 0.77 0.38 -0.55 8.60 9.27 1xp8A1 GLU 75 HA 0.16 0.19 1.06 -0.75 4.29 4.94 1xp8A1 GLU 75 HB2 0.07 0.02 -0.01 -0.04 2.09 2.13 1xp8A1 GLU 75 HB3 0.10 0.02 0.18 -0.04 1.99 2.24 1xp8A1 GLU 75 HG2 0.19 -0.03 -0.27 -0.04 2.34 2.19 1xp8A1 GLU 75 HG3 0.11 -0.03 -0.05 -0.04 2.34 2.33 1xp8A1 ILE 76 H 0.13 0.70 0.36 -0.55 8.25 8.88 1xp8A1 ILE 76 HA 0.02 0.20 1.04 -0.75 4.18 4.70 1xp8A1 ILE 76 HB 0.06 -0.09 0.16 -0.04 1.89 1.98 1xp8A1 ILE 76 HG12 0.02 0.06 -0.16 -0.04 1.49 1.38 1xp8A1 ILE 76 HG13 0.05 0.02 -0.36 -0.04 1.21 0.88 1xp8A1 ILE 76 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.82 1xp8A1 ILE 76 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1xp8A1 TYR 77 H -0.16 0.77 0.38 -0.55 8.29 8.73 1xp8A1 TYR 77 HA 0.03 0.22 1.21 -0.75 4.56 5.27 1xp8A1 TYR 77 HB2 0.02 -0.02 0.14 -0.04 3.06 3.15 1xp8A1 TYR 77 HB3 0.02 -0.06 -0.14 -0.04 2.98 2.76 1xp8A1 TYR 77 HD2 0.01 -0.05 -0.19 -0.04 7.15 6.88 1xp8A1 TYR 77 HE2 -0.00 0.01 -0.14 -0.04 6.85 6.68 1xp8A1 GLY 78 H 0.24 0.38 0.41 -0.55 8.43 8.91 1xp8A1 GLY 78 HA2 0.16 -0.01 0.41 -0.51 4.01 4.06 1xp8A1 GLY 78 HA3 0.00 0.45 0.90 -0.51 4.01 4.85 1xp8A1 PRO 79 HA 0.05 0.01 0.53 -0.51 4.44 4.53 1xp8A1 PRO 79 HB2 0.04 0.07 0.05 -0.04 2.28 2.39 1xp8A1 PRO 79 HB3 0.04 0.07 0.18 -0.04 2.02 2.26 1xp8A1 PRO 79 HG2 0.04 0.10 0.14 -0.04 2.03 2.27 1xp8A1 PRO 79 HG3 0.05 0.02 0.14 -0.04 2.03 2.20 1xp8A1 PRO 79 HD2 0.03 0.26 0.37 -0.04 3.68 4.29 1xp8A1 PRO 79 HD3 0.06 0.10 0.28 -0.04 3.65 4.05 1xp8A1 GLU 80 H 0.04 0.17 0.21 -0.55 8.60 8.47 1xp8A1 GLU 80 HA 0.04 -0.01 0.58 -0.75 4.29 4.15 1xp8A1 GLU 80 HB2 0.03 -0.00 0.10 -0.04 2.09 2.17 1xp8A1 GLU 80 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 1xp8A1 GLU 80 HG2 0.03 -0.02 0.14 -0.04 2.34 2.45 1xp8A1 GLU 80 HG3 0.02 0.04 -0.11 -0.04 2.34 2.26 1xp8A1 SER 81 H 0.03 0.07 0.16 -0.55 8.46 8.18 1xp8A1 SER 81 HA 0.02 -0.03 0.29 -0.75 4.49 4.01 1xp8A1 SER 81 HB2 0.02 0.31 0.16 -0.04 3.95 4.40 1xp8A1 SER 81 HB3 0.02 0.02 0.15 -0.04 3.93 4.07 1xp8A1 GLY 82 H 0.04 0.18 -0.44 -0.55 8.43 7.66 1xp8A1 GLY 82 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 1xp8A1 GLY 82 HA3 0.04 0.22 0.14 -0.51 4.01 3.89 1xp8A1 GLY 83 H 0.05 -0.10 -0.12 -0.55 8.43 7.71 1xp8A1 GLY 83 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.61 1xp8A1 GLY 83 HA3 0.16 0.35 0.74 -0.51 4.01 4.76 1xp8A1 LYS 84 H 0.07 0.10 -0.05 -0.55 8.42 7.99 1xp8A1 LYS 84 HA 0.08 0.17 0.28 -0.75 4.32 4.10 1xp8A1 LYS 84 HB2 0.07 -0.15 0.05 -0.04 1.87 1.80 1xp8A1 LYS 84 HB3 0.07 0.09 -0.07 -0.04 1.79 1.84 1xp8A1 LYS 84 HG2 0.03 0.10 -0.22 -0.04 1.46 1.33 1xp8A1 LYS 84 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.34 1xp8A1 LYS 84 HD2 0.08 0.14 -0.09 -0.04 1.69 1.78 1xp8A1 LYS 84 HD3 0.07 0.08 -0.20 -0.04 1.68 1.59 1xp8A1 LYS 84 HE2 0.07 -0.12 -0.11 -0.04 2.99 2.79 1xp8A1 LYS 84 HE3 0.08 0.00 -0.33 -0.04 2.99 2.70 1xp8A1 THR 85 H 0.08 0.04 -0.12 -0.55 8.28 7.73 1xp8A1 THR 85 HA 0.11 0.12 0.33 -0.75 4.39 4.19 1xp8A1 THR 85 HB 0.10 -0.02 -0.04 -0.04 4.32 4.32 1xp8A1 THR 85 HG23 0.15 0.03 -0.13 -0.04 1.22 1.23 1xp8A1 THR 86 H 0.06 -0.04 -0.43 -0.55 8.28 7.33 1xp8A1 THR 86 HA -0.03 0.08 0.27 -0.75 4.39 3.95 1xp8A1 THR 86 HB -0.15 0.10 0.05 -0.04 4.32 4.27 1xp8A1 THR 86 HG23 -0.33 0.02 -0.13 -0.04 1.22 0.75 1xp8A1 LEU 87 H 0.19 0.73 -0.10 -0.55 8.37 8.64 1xp8A1 LEU 87 HA 0.27 0.02 0.31 -0.75 4.35 4.20 1xp8A1 LEU 87 HB2 0.28 0.07 0.04 -0.04 1.64 1.99 1xp8A1 LEU 87 HB3 0.11 0.06 0.05 -0.04 1.64 1.82 1xp8A1 LEU 87 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 1xp8A1 LEU 87 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1xp8A1 LEU 87 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.66 1xp8A1 ALA 88 H 0.09 0.56 -0.18 -0.55 8.40 8.32 1xp8A1 ALA 88 HA 0.05 0.04 0.31 -0.75 4.34 3.98 1xp8A1 ALA 88 HB3 0.07 -0.01 0.02 -0.04 1.41 1.46 1xp8A1 LEU 89 H 0.05 0.64 -0.11 -0.55 8.37 8.40 1xp8A1 LEU 89 HA 0.03 -0.04 0.37 -0.75 4.35 3.96 1xp8A1 LEU 89 HB2 -0.08 0.13 0.11 -0.04 1.64 1.76 1xp8A1 LEU 89 HB3 -0.10 0.00 -0.04 -0.04 1.64 1.46 1xp8A1 LEU 89 HG 0.05 0.00 -0.01 -0.04 1.64 1.64 1xp8A1 LEU 89 HD13 -0.10 -0.04 -0.16 -0.04 0.93 0.59 1xp8A1 LEU 89 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1xp8A1 ALA 90 H 0.02 0.57 -0.15 -0.55 8.40 8.29 1xp8A1 ALA 90 HA -0.02 0.08 0.39 -0.75 4.34 4.05 1xp8A1 ALA 90 HB3 0.07 0.04 0.15 -0.04 1.41 1.63 1xp8A1 ILE 91 H 0.03 0.41 -0.27 -0.55 8.25 7.87 1xp8A1 ILE 91 HA 0.01 0.21 0.42 -0.75 4.18 4.06 1xp8A1 ILE 91 HB 0.02 0.14 0.11 -0.04 1.89 2.12 1xp8A1 ILE 91 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 1xp8A1 ILE 91 HG13 0.03 0.18 0.06 -0.04 1.21 1.44 1xp8A1 ILE 91 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 1xp8A1 ILE 91 HD13 0.02 -0.05 -0.13 -0.04 0.88 0.68 1xp8A1 VAL 92 H 0.02 0.39 -0.09 -0.55 8.24 8.01 1xp8A1 VAL 92 HA 0.01 0.03 0.35 -0.75 4.13 3.77 1xp8A1 VAL 92 HB 0.02 -0.05 -0.03 -0.04 2.12 2.02 1xp8A1 VAL 92 HG13 0.06 0.05 -0.07 -0.04 0.97 0.97 1xp8A1 VAL 92 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1xp8A1 ALA 93 H -0.01 0.63 -0.29 -0.55 8.40 8.18 1xp8A1 ALA 93 HA -0.02 -0.05 0.25 -0.75 4.34 3.76 1xp8A1 ALA 93 HB3 -0.03 0.05 -0.09 -0.04 1.41 1.30 1xp8A1 GLN 94 H -0.00 0.44 -0.36 -0.55 8.47 8.00 1xp8A1 GLN 94 HA -0.01 -0.01 0.43 -0.75 4.36 4.01 1xp8A1 GLN 94 HB2 -0.00 0.19 0.08 -0.04 2.15 2.37 1xp8A1 GLN 94 HB3 -0.00 0.10 0.06 -0.04 2.02 2.13 1xp8A1 GLN 94 HG2 -0.00 -0.09 -0.17 -0.04 2.40 2.10 1xp8A1 GLN 94 HG3 -0.00 -0.07 -0.04 -0.04 2.39 2.24 1xp8A1 GLN 94 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1xp8A1 GLN 94 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 1xp8A1 ALA 95 H -0.00 0.62 -0.05 -0.55 8.40 8.43 1xp8A1 ALA 95 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1xp8A1 ALA 95 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1xp8A1 GLN 96 H -0.00 0.61 -0.30 -0.55 8.47 8.23 1xp8A1 GLN 96 HA -0.00 0.24 0.53 -0.75 4.36 4.37 1xp8A1 GLN 96 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 1xp8A1 GLN 96 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.95 1xp8A1 GLN 96 HG2 -0.00 0.05 -0.04 -0.04 2.40 2.37 1xp8A1 GLN 96 HG3 -0.00 0.24 -0.02 -0.04 2.39 2.57 1xp8A1 GLN 96 HE21 -0.01 0.19 -0.07 -0.04 6.97 7.03 1xp8A1 GLN 96 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.62 1xp8A1 LYS 97 H -0.01 0.53 -0.07 -0.55 8.42 8.32 1xp8A1 LYS 97 HA -0.01 0.01 0.47 -0.75 4.32 4.04 1xp8A1 LYS 97 HB2 -0.01 0.10 0.17 -0.04 1.87 2.08 1xp8A1 LYS 97 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.75 1xp8A1 LYS 97 HG2 -0.01 -0.10 0.10 -0.04 1.46 1.40 1xp8A1 LYS 97 HG3 -0.01 0.52 0.22 -0.04 1.46 2.14 1xp8A1 LYS 97 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 1xp8A1 LYS 97 HD3 -0.01 -0.09 0.03 -0.04 1.68 1.57 1xp8A1 LYS 97 HE2 -0.02 -0.03 0.06 -0.04 2.99 2.96 1xp8A1 LYS 97 HE3 -0.02 0.12 0.07 -0.04 2.99 3.11 1xp8A1 ALA 98 H -0.00 0.27 -0.60 -0.55 8.40 7.51 1xp8A1 ALA 98 HA -0.00 0.07 0.62 -0.75 4.34 4.28 1xp8A1 ALA 98 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1xp8A1 GLY 99 H -0.00 0.48 -0.56 -0.55 8.43 7.81 1xp8A1 GLY 99 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 1xp8A1 GLY 99 HA3 -0.00 0.03 0.59 -0.51 4.01 4.12 1xp8A1 GLY 100 H -0.00 0.40 0.14 -0.55 8.43 8.42 1xp8A1 GLY 100 HA2 -0.00 0.14 0.64 -0.51 4.01 4.29 1xp8A1 GLY 100 HA3 -0.00 0.01 0.26 -0.51 4.01 3.77 1xp8A1 THR 101 H 0.00 0.19 0.22 -0.55 8.28 8.14 1xp8A1 THR 101 HA 0.00 0.17 0.93 -0.75 4.39 4.73 1xp8A1 THR 101 HB 0.00 0.14 0.26 -0.04 4.32 4.68 1xp8A1 THR 101 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1xp8A1 CYS 102 H 0.01 0.24 0.20 -0.55 8.50 8.39 1xp8A1 CYS 102 HA 0.01 0.17 1.13 -0.75 4.58 5.12 1xp8A1 CYS 102 HB2 0.02 -0.05 -0.01 -0.04 2.97 2.89 1xp8A1 CYS 102 HB3 0.02 0.06 0.11 -0.04 2.97 3.12 1xp8A1 ALA 103 H 0.01 0.78 0.49 -0.55 8.40 9.14 1xp8A1 ALA 103 HA 0.05 0.22 0.99 -0.75 4.34 4.84 1xp8A1 ALA 103 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.32 1xp8A1 PHE 104 H 0.15 0.90 0.35 -0.55 8.34 9.19 1xp8A1 PHE 104 HA -0.04 0.10 0.98 -0.75 4.62 4.91 1xp8A1 PHE 104 HB2 -0.02 0.02 -0.09 -0.04 3.15 3.02 1xp8A1 PHE 104 HB3 -0.01 0.00 0.16 -0.04 3.06 3.17 1xp8A1 PHE 104 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.10 1xp8A1 PHE 104 HE2 0.01 -0.09 -0.09 -0.04 7.38 7.18 1xp8A1 PHE 104 HZ 0.01 -0.10 -0.09 -0.04 7.32 7.10 1xp8A1 ILE 105 H -0.35 0.95 0.34 -0.55 8.25 8.64 1xp8A1 ILE 105 HA -0.02 0.17 0.93 -0.75 4.18 4.50 1xp8A1 ILE 105 HB -0.20 -0.03 0.24 -0.04 1.89 1.85 1xp8A1 ILE 105 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.27 1xp8A1 ILE 105 HG13 -0.11 0.01 -0.19 -0.04 1.21 0.89 1xp8A1 ILE 105 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1xp8A1 ILE 105 HD13 -0.08 0.02 -0.14 -0.04 0.88 0.64 1xp8A1 ASP 106 H 0.10 0.82 0.36 -0.55 8.40 9.14 1xp8A1 ASP 106 HA -0.00 0.12 1.05 -0.75 4.63 5.04 1xp8A1 ASP 106 HB2 0.72 -0.01 -0.00 -0.04 2.71 3.37 1xp8A1 ASP 106 HB3 0.28 0.19 0.19 -0.04 2.70 3.31 1xp8A1 ALA 107 H -0.01 0.88 0.48 -0.55 8.40 9.21 1xp8A1 ALA 107 HA -0.03 0.27 0.80 -0.75 4.34 4.62 1xp8A1 ALA 107 HB3 -0.03 -0.00 -0.09 -0.04 1.41 1.24 1xp8A1 GLU 108 H 0.03 -0.03 0.16 -0.55 8.60 8.22 1xp8A1 GLU 108 HA -0.11 0.23 0.79 -0.75 4.29 4.45 1xp8A1 GLU 108 HB2 0.04 0.03 -0.09 -0.04 2.09 2.02 1xp8A1 GLU 108 HB3 0.08 -0.13 -0.04 -0.04 1.99 1.86 1xp8A1 GLU 108 HG2 0.05 -0.05 -0.08 -0.04 2.34 2.22 1xp8A1 GLU 108 HG3 0.02 0.10 -0.02 -0.04 2.34 2.40 1xp8A1 HIS 109 H 0.20 -0.04 0.01 -0.55 8.41 8.04 1xp8A1 HIS 109 HA 0.05 0.02 0.25 -0.75 4.63 4.21 1xp8A1 HIS 109 HB2 0.03 0.25 0.24 -0.04 3.26 3.74 1xp8A1 HIS 109 HB3 0.03 0.00 0.18 -0.04 3.20 3.36 1xp8A1 HIS 109 HD2 0.02 0.00 -0.08 -0.04 6.97 6.87 1xp8A1 HIS 109 HE1 0.03 0.12 -0.08 -0.04 7.75 7.78 1xp8A1 ALA 110 H 0.14 -0.08 -0.07 -0.55 8.40 7.84 1xp8A1 ALA 110 HA 0.06 0.37 0.94 -0.75 4.34 4.95 1xp8A1 ALA 110 HB3 0.06 0.01 -0.08 -0.04 1.41 1.36 1xp8A1 LEU 111 H 0.04 -0.00 -0.04 -0.55 8.37 7.82 1xp8A1 LEU 111 HA -0.04 -0.02 0.31 -0.75 4.35 3.83 1xp8A1 LEU 111 HB2 -0.32 -0.06 0.04 -0.04 1.64 1.26 1xp8A1 LEU 111 HB3 -0.15 0.06 0.05 -0.04 1.64 1.55 1xp8A1 LEU 111 HG -0.20 -0.01 -0.51 -0.04 1.64 0.87 1xp8A1 LEU 111 HD13 -0.43 -0.01 -0.11 -0.04 0.93 0.33 1xp8A1 LEU 111 HD23 -0.59 0.02 -0.12 -0.04 0.89 0.17 1xp8A1 ASP 112 H 0.00 0.11 0.14 -0.55 8.40 8.11 1xp8A1 ASP 112 HA -0.01 0.25 0.76 -0.75 4.63 4.87 1xp8A1 ASP 112 HB2 -0.00 0.15 0.09 -0.04 2.71 2.91 1xp8A1 ASP 112 HB3 0.08 -0.05 0.21 -0.04 2.70 2.89 1xp8A1 PRO 113 HA -0.07 0.07 0.38 -0.51 4.44 4.32 1xp8A1 PRO 113 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1xp8A1 PRO 113 HB3 -0.05 0.07 0.02 -0.04 2.02 2.02 1xp8A1 PRO 113 HG2 -0.05 0.09 0.03 -0.04 2.03 2.07 1xp8A1 PRO 113 HG3 -0.08 0.05 -0.06 -0.04 2.03 1.90 1xp8A1 PRO 113 HD2 -0.03 0.06 0.21 -0.04 3.68 3.89 1xp8A1 PRO 113 HD3 -0.04 0.60 0.27 -0.04 3.65 4.44 1xp8A1 VAL 114 H -0.00 0.16 -0.13 -0.55 8.24 7.72 1xp8A1 VAL 114 HA -0.01 0.13 0.39 -0.75 4.13 3.89 1xp8A1 VAL 114 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 1xp8A1 VAL 114 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1xp8A1 VAL 114 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 1xp8A1 TYR 115 H 0.10 0.06 -0.23 -0.55 8.29 7.66 1xp8A1 TYR 115 HA -0.09 0.16 0.42 -0.75 4.56 4.30 1xp8A1 TYR 115 HB2 -0.12 -0.03 0.08 -0.04 3.06 2.96 1xp8A1 TYR 115 HB3 -0.09 0.10 0.09 -0.04 2.98 3.03 1xp8A1 TYR 115 HD2 -0.13 0.07 -0.06 -0.04 7.15 6.99 1xp8A1 TYR 115 HE2 -0.15 -0.07 -0.32 -0.04 6.85 6.27 1xp8A1 ALA 116 H -0.03 0.43 -0.17 -0.55 8.40 8.08 1xp8A1 ALA 116 HA -0.25 0.01 0.29 -0.75 4.34 3.63 1xp8A1 ALA 116 HB3 -0.11 0.01 0.01 -0.04 1.41 1.27 1xp8A1 ARG 117 H -0.06 0.49 -0.35 -0.55 8.46 7.98 1xp8A1 ARG 117 HA -0.06 0.21 0.65 -0.75 4.34 4.37 1xp8A1 ARG 117 HB2 -0.03 0.14 0.22 -0.04 1.90 2.18 1xp8A1 ARG 117 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.75 1xp8A1 ARG 117 HG2 -0.04 0.09 0.14 -0.04 1.67 1.82 1xp8A1 ARG 117 HG3 -0.04 0.04 0.06 -0.04 1.67 1.68 1xp8A1 ARG 117 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 1xp8A1 ARG 117 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.09 1xp8A1 ALA 118 H -0.07 0.36 -0.08 -0.55 8.40 8.07 1xp8A1 ALA 118 HA -0.04 0.01 0.47 -0.75 4.34 4.03 1xp8A1 ALA 118 HB3 -0.00 0.01 0.20 -0.04 1.41 1.58 1xp8A1 LEU 119 H -0.19 0.12 -0.84 -0.55 8.37 6.92 1xp8A1 LEU 119 HA -0.15 0.23 0.82 -0.75 4.35 4.49 1xp8A1 LEU 119 HB2 -0.26 0.05 -0.01 -0.04 1.64 1.38 1xp8A1 LEU 119 HB3 -0.18 -0.06 0.02 -0.04 1.64 1.38 1xp8A1 LEU 119 HG -0.92 0.15 -0.23 -0.04 1.64 0.60 1xp8A1 LEU 119 HD13 -0.47 -0.05 -0.09 -0.04 0.93 0.27 1xp8A1 LEU 119 HD23 -0.29 0.02 -0.15 -0.04 0.89 0.43 1xp8A1 GLY 120 H -0.08 0.46 -0.31 -0.55 8.43 7.95 1xp8A1 GLY 120 HA2 -0.05 0.03 0.28 -0.51 4.01 3.77 1xp8A1 GLY 120 HA3 -0.05 0.11 0.64 -0.51 4.01 4.21 1xp8A1 VAL 121 H -0.08 0.47 0.09 -0.55 8.24 8.17 1xp8A1 VAL 121 HA -0.04 0.11 0.53 -0.75 4.13 3.97 1xp8A1 VAL 121 HB -0.08 -0.02 -0.16 -0.04 2.12 1.82 1xp8A1 VAL 121 HG13 -0.05 -0.03 -0.41 -0.04 0.97 0.44 1xp8A1 VAL 121 HG23 -0.07 -0.02 -0.10 -0.04 0.95 0.72 1xp8A1 ASN 122 H -0.03 0.24 0.05 -0.55 8.53 8.25 1xp8A1 ASN 122 HA -0.03 0.10 0.64 -0.75 4.76 4.72 1xp8A1 ASN 122 HB2 -0.02 0.12 0.08 -0.04 2.88 3.02 1xp8A1 ASN 122 HB3 -0.02 0.05 0.17 -0.04 2.79 2.96 1xp8A1 ASN 122 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.95 1xp8A1 ASN 122 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 1xp8A1 THR 123 H -0.04 0.33 0.06 -0.55 8.28 8.09 1xp8A1 THR 123 HA -0.05 0.06 0.26 -0.75 4.39 3.90 1xp8A1 THR 123 HB -0.04 0.05 0.11 -0.04 4.32 4.40 1xp8A1 THR 123 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1xp8A1 ASP 124 H -0.02 0.08 -0.13 -0.55 8.40 7.78 1xp8A1 ASP 124 HA -0.02 0.11 0.42 -0.75 4.63 4.38 1xp8A1 ASP 124 HB2 -0.01 0.00 0.01 -0.04 2.71 2.67 1xp8A1 ASP 124 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 1xp8A1 GLU 125 H -0.02 0.11 -0.35 -0.55 8.60 7.80 1xp8A1 GLU 125 HA -0.01 0.17 0.69 -0.75 4.29 4.39 1xp8A1 GLU 125 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1xp8A1 GLU 125 HB3 -0.01 0.04 0.15 -0.04 1.99 2.13 1xp8A1 GLU 125 HG2 -0.01 -0.13 -0.09 -0.04 2.34 2.07 1xp8A1 GLU 125 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1xp8A1 LEU 126 H -0.02 0.23 -0.48 -0.55 8.37 7.56 1xp8A1 LEU 126 HA 0.00 0.09 0.57 -0.75 4.35 4.26 1xp8A1 LEU 126 HB2 -0.03 0.05 -0.01 -0.04 1.64 1.61 1xp8A1 LEU 126 HB3 -0.03 0.06 0.07 -0.04 1.64 1.69 1xp8A1 LEU 126 HG -0.04 -0.09 -0.17 -0.04 1.64 1.30 1xp8A1 LEU 126 HD13 -0.05 -0.02 -0.26 -0.04 0.93 0.56 1xp8A1 LEU 126 HD23 0.05 0.02 -0.21 -0.04 0.89 0.70 1xp8A1 LEU 127 H 0.02 0.50 0.35 -0.55 8.37 8.69 1xp8A1 LEU 127 HA 0.01 0.09 0.60 -0.75 4.35 4.30 1xp8A1 LEU 127 HB2 0.02 -0.01 0.28 -0.04 1.64 1.89 1xp8A1 LEU 127 HB3 0.02 -0.04 0.00 -0.04 1.64 1.57 1xp8A1 LEU 127 HG 0.01 0.14 0.06 -0.04 1.64 1.81 1xp8A1 LEU 127 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 1xp8A1 LEU 127 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1xp8A1 VAL 128 H 0.03 0.23 0.23 -0.55 8.24 8.18 1xp8A1 VAL 128 HA 0.12 0.28 1.22 -0.75 4.13 4.99 1xp8A1 VAL 128 HB 0.02 0.02 0.08 -0.04 2.12 2.19 1xp8A1 VAL 128 HG13 0.09 -0.03 -0.17 -0.04 0.97 0.82 1xp8A1 VAL 128 HG23 0.01 0.01 -0.20 -0.04 0.95 0.74 1xp8A1 SER 129 H 0.11 0.59 0.41 -0.55 8.46 9.02 1xp8A1 SER 129 HA 0.04 0.14 0.80 -0.75 4.49 4.71 1xp8A1 SER 129 HB2 0.02 0.07 -0.16 -0.04 3.95 3.84 1xp8A1 SER 129 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1xp8A1 GLN 130 H 0.05 0.20 0.02 -0.55 8.47 8.18 1xp8A1 GLN 130 HA 0.11 0.44 0.90 -0.75 4.36 5.05 1xp8A1 GLN 130 HB2 0.04 -0.02 0.21 -0.04 2.15 2.34 1xp8A1 GLN 130 HB3 0.17 0.05 0.14 -0.04 2.02 2.34 1xp8A1 GLN 130 HG2 0.13 0.01 -0.11 -0.04 2.40 2.39 1xp8A1 GLN 130 HG3 0.05 -0.04 -0.23 -0.04 2.39 2.12 1xp8A1 GLN 130 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.79 1xp8A1 GLN 130 HE22 0.15 -0.11 -0.02 -0.04 7.69 7.67 1xp8A1 PRO 131 HA 0.03 0.05 0.36 -0.51 4.44 4.36 1xp8A1 PRO 131 HB2 0.02 0.03 -0.15 -0.04 2.28 2.14 1xp8A1 PRO 131 HB3 0.02 -0.06 -0.06 -0.04 2.02 1.88 1xp8A1 PRO 131 HG2 0.01 -0.00 -0.13 -0.04 2.03 1.87 1xp8A1 PRO 131 HG3 0.02 0.05 -0.13 -0.04 2.03 1.93 1xp8A1 PRO 131 HD2 0.05 0.17 -0.10 -0.04 3.68 3.75 1xp8A1 PRO 131 HD3 0.05 0.23 -0.29 -0.04 3.65 3.59 1xp8A1 ASP 132 H 0.02 0.05 0.17 -0.55 8.40 8.09 1xp8A1 ASP 132 HA 0.04 0.24 0.68 -0.75 4.63 4.83 1xp8A1 ASP 132 HB2 0.02 -0.08 0.06 -0.04 2.71 2.66 1xp8A1 ASP 132 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 1xp8A1 ASN 133 H 0.02 0.04 0.01 -0.55 8.53 8.05 1xp8A1 ASN 133 HA 0.01 0.34 0.43 -0.75 4.76 4.79 1xp8A1 ASN 133 HB2 0.01 -0.16 0.00 -0.04 2.88 2.69 1xp8A1 ASN 133 HB3 0.01 0.32 -0.10 -0.04 2.79 2.97 1xp8A1 ASN 133 HD21 0.01 0.04 -0.05 -0.04 7.03 7.00 1xp8A1 ASN 133 HD22 0.01 0.21 -0.18 -0.04 7.74 7.75 1xp8A1 GLY 134 H 0.01 1.01 0.02 -0.55 8.43 8.92 1xp8A1 GLY 134 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 1xp8A1 GLY 134 HA3 0.02 0.25 0.06 -0.51 4.01 3.83 1xp8A1 GLU 135 H 0.01 0.02 -0.21 -0.55 8.60 7.87 1xp8A1 GLU 135 HA 0.01 0.13 0.39 -0.75 4.29 4.07 1xp8A1 GLU 135 HB2 0.01 -0.09 0.09 -0.04 2.09 2.06 1xp8A1 GLU 135 HB3 0.01 0.11 -0.03 -0.04 1.99 2.03 1xp8A1 GLU 135 HG2 0.00 0.09 0.04 -0.04 2.34 2.44 1xp8A1 GLU 135 HG3 0.01 0.09 0.05 -0.04 2.34 2.44 1xp8A1 GLN 136 H 0.01 0.05 -0.18 -0.55 8.47 7.81 1xp8A1 GLN 136 HA 0.01 0.08 0.34 -0.75 4.36 4.04 1xp8A1 GLN 136 HB2 0.01 0.00 0.11 -0.04 2.15 2.24 1xp8A1 GLN 136 HB3 0.01 0.03 0.16 -0.04 2.02 2.19 1xp8A1 GLN 136 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 1xp8A1 GLN 136 HG3 0.01 0.07 0.04 -0.04 2.39 2.47 1xp8A1 GLN 136 HE21 0.01 0.09 0.05 -0.04 6.97 7.08 1xp8A1 GLN 136 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 1xp8A1 ALA 137 H 0.01 0.45 -0.26 -0.55 8.40 8.06 1xp8A1 ALA 137 HA 0.00 0.02 0.33 -0.75 4.34 3.94 1xp8A1 ALA 137 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1xp8A1 LEU 138 H 0.02 0.52 -0.10 -0.55 8.37 8.27 1xp8A1 LEU 138 HA 0.04 0.03 0.36 -0.75 4.35 4.03 1xp8A1 LEU 138 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 1xp8A1 LEU 138 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1xp8A1 LEU 138 HG 0.06 0.11 0.07 -0.04 1.64 1.83 1xp8A1 LEU 138 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.77 1xp8A1 LEU 138 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 1xp8A1 GLU 139 H 0.01 0.48 -0.28 -0.55 8.60 8.27 1xp8A1 GLU 139 HA 0.00 0.06 0.45 -0.75 4.29 4.05 1xp8A1 GLU 139 HB2 0.01 0.01 0.03 -0.04 2.09 2.09 1xp8A1 GLU 139 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1xp8A1 GLU 139 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 1xp8A1 GLU 139 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 1xp8A1 ILE 140 H 0.00 0.71 -0.01 -0.55 8.25 8.40 1xp8A1 ILE 140 HA -0.00 0.01 0.37 -0.75 4.18 3.81 1xp8A1 ILE 140 HB -0.00 0.10 0.13 -0.04 1.89 2.07 1xp8A1 ILE 140 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 1xp8A1 ILE 140 HG13 0.01 0.10 0.07 -0.04 1.21 1.35 1xp8A1 ILE 140 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 1xp8A1 ILE 140 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1xp8A1 MET 141 H -0.01 0.48 -0.36 -0.55 8.47 8.03 1xp8A1 MET 141 HA -0.03 -0.01 0.33 -0.75 4.52 4.05 1xp8A1 MET 141 HB2 -0.06 -0.07 -0.02 -0.04 2.15 1.96 1xp8A1 MET 141 HB3 0.00 0.11 0.15 -0.04 2.03 2.24 1xp8A1 MET 141 HG2 0.04 -0.02 -0.12 -0.04 2.63 2.49 1xp8A1 MET 141 HG3 -0.00 0.04 -0.50 -0.04 2.56 2.06 1xp8A1 MET 141 HE3 -0.27 -0.01 -0.17 -0.04 2.10 1.61 1xp8A1 GLU 142 H 0.00 0.45 -0.22 -0.55 8.60 8.28 1xp8A1 GLU 142 HA 0.00 0.03 0.34 -0.75 4.29 3.91 1xp8A1 GLU 142 HB2 0.00 0.12 0.20 -0.04 2.09 2.37 1xp8A1 GLU 142 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1xp8A1 GLU 142 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 1xp8A1 GLU 142 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.26 1xp8A1 LEU 143 H -0.00 0.56 -0.09 -0.55 8.37 8.29 1xp8A1 LEU 143 HA -0.00 0.03 0.32 -0.75 4.35 3.95 1xp8A1 LEU 143 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 1xp8A1 LEU 143 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.55 1xp8A1 LEU 143 HG 0.00 0.15 0.01 -0.04 1.64 1.76 1xp8A1 LEU 143 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1xp8A1 LEU 143 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1xp8A1 LEU 144 H -0.01 0.43 -0.32 -0.55 8.37 7.93 1xp8A1 LEU 144 HA -0.00 0.04 0.39 -0.75 4.35 4.02 1xp8A1 LEU 144 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1xp8A1 LEU 144 HB3 -0.01 -0.04 -0.11 -0.04 1.64 1.44 1xp8A1 LEU 144 HG -0.00 0.03 -0.01 -0.04 1.64 1.62 1xp8A1 LEU 144 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 1xp8A1 LEU 144 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1xp8A1 VAL 145 H -0.01 0.57 -0.04 -0.55 8.24 8.22 1xp8A1 VAL 145 HA -0.00 0.01 0.35 -0.75 4.13 3.73 1xp8A1 VAL 145 HB -0.01 -0.04 0.03 -0.04 2.12 2.07 1xp8A1 VAL 145 HG13 0.00 0.03 0.01 -0.04 0.97 0.96 1xp8A1 VAL 145 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 1xp8A1 ARG 146 H -0.00 0.50 -0.42 -0.55 8.46 7.99 1xp8A1 ARG 146 HA 0.00 0.07 0.38 -0.75 4.34 4.04 1xp8A1 ARG 146 HB2 0.00 0.10 0.05 -0.04 1.90 2.02 1xp8A1 ARG 146 HB3 0.00 0.08 0.02 -0.04 1.80 1.86 1xp8A1 ARG 146 HG2 0.00 0.00 0.05 -0.04 1.67 1.69 1xp8A1 ARG 146 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1xp8A1 ARG 146 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1xp8A1 ARG 146 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.11 1xp8A1 SER 147 H -0.00 0.42 -0.49 -0.55 8.46 7.84 1xp8A1 SER 147 HA 0.00 0.04 0.49 -0.75 4.49 4.27 1xp8A1 SER 147 HB2 0.00 -0.08 0.12 -0.04 3.95 3.95 1xp8A1 SER 147 HB3 -0.00 0.10 0.20 -0.04 3.93 4.19 1xp8A1 GLY 148 H 0.00 0.38 -0.37 -0.55 8.43 7.89 1xp8A1 GLY 148 HA2 0.00 0.13 0.37 -0.51 4.01 4.00 1xp8A1 GLY 148 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1xp8A1 ALA 149 H 0.00 0.01 -0.54 -0.55 8.40 7.32 1xp8A1 ALA 149 HA 0.00 0.25 0.86 -0.75 4.34 4.70 1xp8A1 ALA 149 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1xp8A1 ILE 150 H -0.00 0.13 -0.15 -0.55 8.25 7.69 1xp8A1 ILE 150 HA -0.00 0.21 0.91 -0.75 4.18 4.54 1xp8A1 ILE 150 HB -0.01 -0.01 -0.12 -0.04 1.89 1.72 1xp8A1 ILE 150 HG12 -0.00 -0.02 -0.19 -0.04 1.49 1.23 1xp8A1 ILE 150 HG13 -0.00 -0.10 -0.21 -0.04 1.21 0.86 1xp8A1 ILE 150 HG23 -0.01 -0.03 -0.30 -0.04 0.93 0.55 1xp8A1 ILE 150 HD13 0.00 0.03 -0.23 -0.04 0.88 0.65 1xp8A1 ASP 151 H -0.00 0.63 0.34 -0.55 8.40 8.81 1xp8A1 ASP 151 HA 0.00 0.29 0.69 -0.75 4.63 4.85 1xp8A1 ASP 151 HB2 0.00 -0.07 0.03 -0.04 2.71 2.63 1xp8A1 ASP 151 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 1xp8A1 VAL 152 H -0.00 0.25 0.17 -0.55 8.24 8.11 1xp8A1 VAL 152 HA -0.01 0.39 0.92 -0.75 4.13 4.68 1xp8A1 VAL 152 HB 0.00 -0.12 0.01 -0.04 2.12 1.97 1xp8A1 VAL 152 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1xp8A1 VAL 152 HG23 0.00 0.01 -0.28 -0.04 0.95 0.64 1xp8A1 VAL 153 H -0.05 0.62 0.25 -0.55 8.24 8.52 1xp8A1 VAL 153 HA -0.05 0.24 1.03 -0.75 4.13 4.60 1xp8A1 VAL 153 HB -0.10 -0.03 0.06 -0.04 2.12 2.01 1xp8A1 VAL 153 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 1xp8A1 VAL 153 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 1xp8A1 VAL 154 H -0.12 0.61 0.36 -0.55 8.24 8.55 1xp8A1 VAL 154 HA -0.21 0.27 1.06 -0.75 4.13 4.50 1xp8A1 VAL 154 HB -0.20 -0.05 0.13 -0.04 2.12 1.95 1xp8A1 VAL 154 HG13 -0.20 -0.03 -0.19 -0.04 0.97 0.51 1xp8A1 VAL 154 HG23 0.01 0.02 -0.16 -0.04 0.95 0.77 1xp8A1 VAL 155 H -0.37 0.77 0.39 -0.55 8.24 8.48 1xp8A1 VAL 155 HA -0.35 0.23 1.04 -0.75 4.13 4.30 1xp8A1 VAL 155 HB -0.72 -0.04 0.23 -0.04 2.12 1.56 1xp8A1 VAL 155 HG13 -0.06 -0.03 -0.25 -0.04 0.97 0.59 1xp8A1 VAL 155 HG23 -0.64 0.02 -0.19 -0.04 0.95 0.11 1xp8A1 ASP 156 H -0.33 0.89 0.28 -0.55 8.40 8.70 1xp8A1 ASP 156 HA -0.08 0.10 1.10 -0.75 4.63 4.99 1xp8A1 ASP 156 HB2 -0.34 0.05 -0.19 -0.04 2.71 2.19 1xp8A1 ASP 156 HB3 -0.17 -0.08 0.16 -0.04 2.70 2.57 1xp8A1 SER 157 H -0.01 0.11 0.06 -0.55 8.46 8.06 1xp8A1 SER 157 HA -0.01 0.30 0.39 -0.75 4.49 4.42 1xp8A1 SER 157 HB2 0.04 0.15 0.09 -0.04 3.95 4.19 1xp8A1 SER 157 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1xp8A1 VAL 158 H 0.08 0.61 0.30 -0.55 8.24 8.69 1xp8A1 VAL 158 HA 0.11 0.12 0.34 -0.75 4.13 3.95 1xp8A1 VAL 158 HB 0.04 -0.08 0.07 -0.04 2.12 2.11 1xp8A1 VAL 158 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.77 1xp8A1 VAL 158 HG23 0.15 0.14 -0.07 -0.04 0.95 1.14 1xp8A1 ALA 159 H 0.03 0.01 -0.07 -0.55 8.40 7.82 1xp8A1 ALA 159 HA 0.01 0.13 0.37 -0.75 4.34 4.09 1xp8A1 ALA 159 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1xp8A1 ALA 160 H 0.00 -0.05 -0.22 -0.55 8.40 7.59 1xp8A1 ALA 160 HA -0.01 0.10 0.33 -0.75 4.34 4.00 1xp8A1 ALA 160 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1xp8A1 LEU 161 H 0.01 0.22 -0.79 -0.55 8.37 7.27 1xp8A1 LEU 161 HA 0.01 0.02 0.27 -0.75 4.35 3.90 1xp8A1 LEU 161 HB2 0.04 0.25 0.11 -0.04 1.64 2.00 1xp8A1 LEU 161 HB3 0.03 -0.09 0.21 -0.04 1.64 1.75 1xp8A1 LEU 161 HG 0.04 -0.10 -0.00 -0.04 1.64 1.54 1xp8A1 LEU 161 HD13 0.01 0.06 -0.20 -0.04 0.93 0.76 1xp8A1 LEU 161 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.89 1xp8A1 THR 162 H 0.00 0.77 0.08 -0.55 8.28 8.58 1xp8A1 THR 162 HA 0.00 0.04 0.40 -0.75 4.39 4.08 1xp8A1 THR 162 HB 0.00 0.00 0.08 -0.04 4.32 4.36 1xp8A1 THR 162 HG23 -0.00 0.09 0.06 -0.04 1.22 1.33 1xp8A1 PRO 163 HA 0.01 -0.08 0.49 -0.51 4.44 4.35 1xp8A1 PRO 163 HB2 0.00 -0.02 -0.08 -0.04 2.28 2.14 1xp8A1 PRO 163 HB3 0.00 0.02 0.03 -0.04 2.02 2.04 1xp8A1 PRO 163 HG2 0.00 -0.11 0.05 -0.04 2.03 1.93 1xp8A1 PRO 163 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1xp8A1 PRO 163 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 1xp8A1 PRO 163 HD3 0.00 0.23 0.27 -0.04 3.65 4.11 1xp8A1 ARG 164 H 0.01 0.05 0.17 -0.55 8.46 8.14 1xp8A1 ARG 164 HA 0.01 0.20 0.41 -0.75 4.34 4.21 1xp8A1 ARG 164 HB2 0.01 -0.10 0.14 -0.04 1.90 1.90 1xp8A1 ARG 164 HB3 0.01 -0.06 0.18 -0.04 1.80 1.88 1xp8A1 ARG 164 HG2 0.01 0.07 -0.01 -0.04 1.67 1.70 1xp8A1 ARG 164 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1xp8A1 ARG 164 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 1xp8A1 ARG 164 HD3 0.01 0.07 -0.74 -0.04 3.22 2.51 1xp8A1 ALA 165 H 0.01 0.04 0.01 -0.55 8.40 7.90 1xp8A1 ALA 165 HA 0.01 0.15 0.38 -0.75 4.34 4.12 1xp8A1 ALA 165 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1xp8A1 GLU 166 H 0.01 0.03 -0.94 -0.55 8.60 7.16 1xp8A1 GLU 166 HA 0.00 0.13 1.17 -0.75 4.29 4.84 1xp8A1 GLU 166 HB2 0.00 -0.16 -0.22 -0.04 2.09 1.67 1xp8A1 GLU 166 HB3 0.00 0.15 -0.03 -0.04 1.99 2.08 1xp8A1 GLU 166 HG2 0.00 0.06 0.17 -0.04 2.34 2.54 1xp8A1 GLU 166 HG3 0.00 0.02 0.26 -0.04 2.34 2.58 1xp8A1 ILE 167 H 0.01 0.47 -0.38 -0.55 8.25 7.80 1xp8A1 ILE 167 HA 0.01 0.22 0.84 -0.75 4.18 4.49 1xp8A1 ILE 167 HB 0.01 0.03 0.12 -0.04 1.89 2.01 1xp8A1 ILE 167 HG12 0.01 0.02 -0.25 -0.04 1.49 1.22 1xp8A1 ILE 167 HG13 0.01 0.09 -0.20 -0.04 1.21 1.06 1xp8A1 ILE 167 HG23 0.01 -0.00 0.07 -0.04 0.93 0.97 1xp8A1 ILE 167 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1xp8A1 PRO 176 HA 0.00 0.02 0.16 -0.51 4.44 4.11 1xp8A1 PRO 176 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1xp8A1 PRO 176 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1xp8A1 PRO 176 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1xp8A1 PRO 176 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 1xp8A1 PRO 176 HD2 0.00 -0.02 0.03 -0.04 3.68 3.65 1xp8A1 PRO 176 HD3 0.00 0.05 0.07 -0.04 3.65 3.73 1xp8A1 GLY 177 H 0.00 0.07 0.19 -0.55 8.43 8.14 1xp8A1 GLY 177 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1xp8A1 GLY 177 HA3 0.00 0.29 0.86 -0.51 4.01 4.65 1xp8A1 LEU 178 H 0.00 0.10 0.16 -0.55 8.37 8.09 1xp8A1 LEU 178 HA 0.00 0.22 0.51 -0.75 4.35 4.32 1xp8A1 LEU 178 HB2 0.00 0.02 0.08 -0.04 1.64 1.71 1xp8A1 LEU 178 HB3 0.00 0.12 0.06 -0.04 1.64 1.78 1xp8A1 LEU 178 HG 0.00 -0.03 -0.10 -0.04 1.64 1.47 1xp8A1 LEU 178 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1xp8A1 LEU 178 HD23 0.00 -0.00 0.11 -0.04 0.89 0.96 1xp8A1 GLN 179 H 0.00 0.12 -0.06 -0.55 8.47 7.98 1xp8A1 GLN 179 HA 0.00 0.09 0.62 -0.75 4.36 4.32 1xp8A1 GLN 179 HB2 0.00 -0.00 0.15 -0.04 2.15 2.26 1xp8A1 GLN 179 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 1xp8A1 GLN 179 HG2 0.00 -0.08 0.03 -0.04 2.40 2.31 1xp8A1 GLN 179 HG3 0.01 0.03 0.11 -0.04 2.39 2.50 1xp8A1 GLN 179 HE21 0.01 0.13 -0.03 -0.04 6.97 7.03 1xp8A1 GLN 179 HE22 0.00 -0.13 -0.04 -0.04 7.69 7.49 1xp8A1 ALA 180 H 0.00 0.16 -0.20 -0.55 8.40 7.82 1xp8A1 ALA 180 HA 0.00 0.10 0.50 -0.75 4.34 4.19 1xp8A1 ALA 180 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 1xp8A1 ARG 181 H 0.00 0.09 -0.52 -0.55 8.46 7.48 1xp8A1 ARG 181 HA 0.01 0.14 0.63 -0.75 4.34 4.36 1xp8A1 ARG 181 HB2 0.00 0.06 0.03 -0.04 1.90 1.95 1xp8A1 ARG 181 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 1xp8A1 ARG 181 HG2 0.00 -0.01 -0.29 -0.04 1.67 1.33 1xp8A1 ARG 181 HG3 0.00 0.01 0.01 -0.04 1.67 1.66 1xp8A1 ARG 181 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1xp8A1 ARG 181 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1xp8A1 LEU 182 H 0.00 0.28 0.00 -0.55 8.37 8.11 1xp8A1 LEU 182 HA -0.00 0.05 0.46 -0.75 4.35 4.11 1xp8A1 LEU 182 HB2 0.00 -0.04 0.13 -0.04 1.64 1.70 1xp8A1 LEU 182 HB3 0.00 -0.03 0.33 -0.04 1.64 1.91 1xp8A1 LEU 182 HG 0.00 0.08 -0.33 -0.04 1.64 1.35 1xp8A1 LEU 182 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1xp8A1 LEU 182 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.71 1xp8A1 MET 183 H -0.01 0.60 -0.09 -0.55 8.47 8.42 1xp8A1 MET 183 HA -0.04 0.02 0.36 -0.75 4.52 4.11 1xp8A1 MET 183 HB2 -0.01 0.04 0.17 -0.04 2.15 2.30 1xp8A1 MET 183 HB3 -0.05 0.01 0.01 -0.04 2.03 1.95 1xp8A1 MET 183 HG2 -0.01 0.14 0.13 -0.04 2.63 2.85 1xp8A1 MET 183 HG3 -0.03 -0.08 0.05 -0.04 2.56 2.46 1xp8A1 MET 183 HE3 -0.20 0.01 -0.07 -0.04 2.10 1.80 1xp8A1 SER 184 H 0.01 0.33 -0.21 -0.55 8.46 8.04 1xp8A1 SER 184 HA 0.10 0.02 0.33 -0.75 4.49 4.19 1xp8A1 SER 184 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1xp8A1 SER 184 HB3 0.08 0.02 0.03 -0.04 3.93 4.02 1xp8A1 GLN 185 H -0.01 0.59 -0.37 -0.55 8.47 8.13 1xp8A1 GLN 185 HA -0.01 0.03 0.43 -0.75 4.36 4.06 1xp8A1 GLN 185 HB2 -0.00 0.17 0.17 -0.04 2.15 2.45 1xp8A1 GLN 185 HB3 -0.01 0.00 0.18 -0.04 2.02 2.15 1xp8A1 GLN 185 HG2 -0.00 -0.06 -0.00 -0.04 2.40 2.30 1xp8A1 GLN 185 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.22 1xp8A1 GLN 185 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1xp8A1 GLN 185 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 1xp8A1 ALA 186 H -0.04 0.67 0.05 -0.55 8.40 8.54 1xp8A1 ALA 186 HA -0.04 0.06 0.58 -0.75 4.34 4.18 1xp8A1 ALA 186 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1xp8A1 LEU 187 H -0.14 0.98 0.04 -0.55 8.37 8.71 1xp8A1 LEU 187 HA -0.19 -0.01 0.36 -0.75 4.35 3.76 1xp8A1 LEU 187 HB2 -0.35 0.10 -0.02 -0.04 1.64 1.33 1xp8A1 LEU 187 HB3 -0.65 0.03 -0.13 -0.04 1.64 0.85 1xp8A1 LEU 187 HG -0.17 -0.02 -0.01 -0.04 1.64 1.40 1xp8A1 LEU 187 HD13 -0.11 -0.02 -0.29 -0.04 0.93 0.47 1xp8A1 LEU 187 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 1xp8A1 ARG 188 H -0.29 0.41 -0.35 -0.55 8.46 7.68 1xp8A1 ARG 188 HA -0.40 0.06 0.40 -0.75 4.34 3.64 1xp8A1 ARG 188 HB2 -0.03 0.10 0.16 -0.04 1.90 2.08 1xp8A1 ARG 188 HB3 -0.07 0.12 0.18 -0.04 1.80 1.98 1xp8A1 ARG 188 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.45 1xp8A1 ARG 188 HG3 0.08 -0.01 0.01 -0.04 1.67 1.71 1xp8A1 ARG 188 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1xp8A1 ARG 188 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1xp8A1 LYS 189 H -0.09 0.32 -0.14 -0.55 8.42 7.96 1xp8A1 LYS 189 HA -0.03 0.03 0.40 -0.75 4.32 3.97 1xp8A1 LYS 189 HB2 -0.04 0.06 0.19 -0.04 1.87 2.04 1xp8A1 LYS 189 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.70 1xp8A1 LYS 189 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1xp8A1 LYS 189 HG3 -0.02 0.01 0.10 -0.04 1.46 1.50 1xp8A1 LYS 189 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.56 1xp8A1 LYS 189 HD3 -0.03 0.23 -0.02 -0.04 1.68 1.82 1xp8A1 LYS 189 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.81 1xp8A1 LYS 189 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1xp8A1 LEU 190 H -0.08 0.73 -0.11 -0.55 8.37 8.36 1xp8A1 LEU 190 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 1xp8A1 LEU 190 HB2 -0.01 0.01 0.04 -0.04 1.64 1.65 1xp8A1 LEU 190 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 1xp8A1 LEU 190 HG 0.08 -0.09 -0.12 -0.04 1.64 1.47 1xp8A1 LEU 190 HD13 0.05 -0.00 -0.33 -0.04 0.93 0.60 1xp8A1 LEU 190 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 1xp8A1 THR 191 H -0.12 0.63 -0.21 -0.55 8.28 8.03 1xp8A1 THR 191 HA 0.01 -0.01 0.36 -0.75 4.39 3.99 1xp8A1 THR 191 HB -0.11 0.15 0.22 -0.04 4.32 4.54 1xp8A1 THR 191 HG23 0.11 -0.00 -0.13 -0.04 1.22 1.16 1xp8A1 ALA 192 H -0.01 0.36 -0.16 -0.55 8.40 8.04 1xp8A1 ALA 192 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1xp8A1 ALA 192 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1xp8A1 ILE 193 H 0.00 0.31 -0.07 -0.55 8.25 7.95 1xp8A1 ILE 193 HA 0.01 0.03 0.39 -0.75 4.18 3.85 1xp8A1 ILE 193 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 1xp8A1 ILE 193 HG12 0.00 -0.06 -0.07 -0.04 1.49 1.32 1xp8A1 ILE 193 HG13 0.00 0.06 -0.28 -0.04 1.21 0.95 1xp8A1 ILE 193 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 1xp8A1 ILE 193 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 1xp8A1 LEU 194 H 0.01 0.58 -0.17 -0.55 8.37 8.24 1xp8A1 LEU 194 HA 0.01 -0.05 0.30 -0.75 4.35 3.86 1xp8A1 LEU 194 HB2 0.02 -0.08 0.00 -0.04 1.64 1.54 1xp8A1 LEU 194 HB3 0.02 0.14 0.07 -0.04 1.64 1.84 1xp8A1 LEU 194 HG 0.03 0.17 -0.60 -0.04 1.64 1.20 1xp8A1 LEU 194 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 1xp8A1 LEU 194 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.55 1xp8A1 SER 195 H 0.02 0.49 -0.18 -0.55 8.46 8.25 1xp8A1 SER 195 HA 0.03 0.32 0.52 -0.75 4.49 4.60 1xp8A1 SER 195 HB2 0.02 0.13 0.12 -0.04 3.95 4.18 1xp8A1 SER 195 HB3 0.02 -0.11 0.15 -0.04 3.93 3.95 1xp8A1 LYS 196 H 0.01 0.37 -0.85 -0.55 8.42 7.40 1xp8A1 LYS 196 HA 0.01 0.11 0.98 -0.75 4.32 4.66 1xp8A1 LYS 196 HB2 0.01 -0.08 0.20 -0.04 1.87 1.96 1xp8A1 LYS 196 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 1xp8A1 LYS 196 HG2 0.01 0.08 0.05 -0.04 1.46 1.56 1xp8A1 LYS 196 HG3 0.01 0.16 0.13 -0.04 1.46 1.72 1xp8A1 LYS 196 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1xp8A1 LYS 196 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 1xp8A1 LYS 196 HE2 0.01 0.03 0.11 -0.04 2.99 3.09 1xp8A1 LYS 196 HE3 0.01 0.01 0.10 -0.04 2.99 3.06 1xp8A1 THR 197 H 0.01 0.07 0.16 -0.55 8.28 7.97 1xp8A1 THR 197 HA 0.01 0.22 0.95 -0.75 4.39 4.82 1xp8A1 THR 197 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 1xp8A1 THR 197 HG23 0.01 0.03 -0.22 -0.04 1.22 1.00 1xp8A1 GLY 198 H 0.01 0.09 0.15 -0.55 8.43 8.13 1xp8A1 GLY 198 HA2 0.01 -0.02 0.26 -0.51 4.01 3.74 1xp8A1 GLY 198 HA3 0.01 0.14 0.46 -0.51 4.01 4.10 1xp8A1 THR 199 H 0.01 0.02 -0.31 -0.55 8.28 7.44 1xp8A1 THR 199 HA 0.00 0.34 0.73 -0.75 4.39 4.71 1xp8A1 THR 199 HB 0.00 -0.08 0.03 -0.04 4.32 4.24 1xp8A1 THR 199 HG23 -0.01 -0.05 -0.42 -0.04 1.22 0.69 1xp8A1 ALA 200 H -0.00 0.82 0.27 -0.55 8.40 8.94 1xp8A1 ALA 200 HA 0.01 0.23 0.85 -0.75 4.34 4.68 1xp8A1 ALA 200 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.32 1xp8A1 ALA 201 H 0.03 0.57 0.18 -0.55 8.40 8.63 1xp8A1 ALA 201 HA -0.06 0.14 0.93 -0.75 4.34 4.59 1xp8A1 ALA 201 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 1xp8A1 ILE 202 H -0.13 0.82 0.42 -0.55 8.25 8.80 1xp8A1 ILE 202 HA 0.04 0.36 1.13 -0.75 4.18 4.95 1xp8A1 ILE 202 HB -0.07 -0.11 0.17 -0.04 1.89 1.83 1xp8A1 ILE 202 HG12 -0.02 0.09 -0.16 -0.04 1.49 1.36 1xp8A1 ILE 202 HG13 0.00 -0.05 -0.11 -0.04 1.21 1.02 1xp8A1 ILE 202 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 1xp8A1 ILE 202 HD13 0.02 0.03 -0.43 -0.04 0.88 0.46 1xp8A1 PHE 203 H 0.21 0.76 0.41 -0.55 8.34 9.16 1xp8A1 PHE 203 HA -0.04 0.11 1.03 -0.75 4.62 4.97 1xp8A1 PHE 203 HB2 0.01 0.05 0.12 -0.04 3.15 3.29 1xp8A1 PHE 203 HB3 0.00 -0.06 -0.05 -0.04 3.06 2.90 1xp8A1 PHE 203 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.09 1xp8A1 PHE 203 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.19 1xp8A1 PHE 203 HZ -0.03 0.02 -0.13 -0.04 7.32 7.13 1xp8A1 ILE 204 H 0.02 0.60 0.36 -0.55 8.25 8.68 1xp8A1 ILE 204 HA 0.09 0.31 0.98 -0.75 4.18 4.80 1xp8A1 ILE 204 HB 0.01 -0.01 0.25 -0.04 1.89 2.10 1xp8A1 ILE 204 HG12 0.05 0.05 -0.09 -0.04 1.49 1.46 1xp8A1 ILE 204 HG13 -0.00 0.04 -0.16 -0.04 1.21 1.05 1xp8A1 ILE 204 HG23 0.06 -0.04 -0.14 -0.04 0.93 0.77 1xp8A1 ILE 204 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.70 1xp8A1 ASN 205 H 0.12 0.76 0.41 -0.55 8.53 9.27 1xp8A1 ASN 205 HA 0.07 -0.08 0.96 -0.75 4.76 4.96 1xp8A1 ASN 205 HB2 0.11 0.07 -0.16 -0.04 2.88 2.85 1xp8A1 ASN 205 HB3 0.15 -0.03 0.05 -0.04 2.79 2.92 1xp8A1 ASN 205 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.88 1xp8A1 ASN 205 HD22 -0.01 0.06 -0.09 -0.04 7.74 7.66 1xp8A1 GLN 206 H 0.05 0.03 0.15 -0.55 8.47 8.16 1xp8A1 GLN 206 HA 0.07 0.29 0.72 -0.75 4.36 4.69 1xp8A1 GLN 206 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 1xp8A1 GLN 206 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1xp8A1 GLN 206 HG2 0.04 -0.15 0.08 -0.04 2.40 2.33 1xp8A1 GLN 206 HG3 0.03 0.05 0.03 -0.04 2.39 2.47 1xp8A1 GLN 206 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 1xp8A1 GLN 206 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.60 1xp8A1 VAL 207 H 0.09 0.43 0.02 -0.55 8.24 8.23 1xp8A1 VAL 207 HA 0.03 0.26 0.78 -0.75 4.13 4.44 1xp8A1 VAL 207 HB 0.06 -0.00 -0.19 -0.04 2.12 1.94 1xp8A1 VAL 207 HG13 0.20 -0.01 -0.02 -0.04 0.97 1.09 1xp8A1 VAL 207 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1xp8A1 GLY 223 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1xp8A1 GLY 223 HA3 -0.01 0.09 0.10 -0.51 4.01 3.68 1xp8A1 GLY 224 H -0.02 0.30 0.13 -0.55 8.43 8.30 1xp8A1 GLY 224 HA2 -0.06 0.07 0.47 -0.51 4.01 3.98 1xp8A1 GLY 224 HA3 -0.06 0.08 0.34 -0.51 4.01 3.86 1xp8A1 ARG 225 H 0.00 0.15 -0.33 -0.55 8.46 7.72 1xp8A1 ARG 225 HA 0.01 0.15 0.49 -0.75 4.34 4.24 1xp8A1 ARG 225 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1xp8A1 ARG 225 HB3 0.07 0.06 -0.09 -0.04 1.80 1.80 1xp8A1 ARG 225 HG2 0.10 0.03 -0.02 -0.04 1.67 1.73 1xp8A1 ARG 225 HG3 0.27 0.05 0.04 -0.04 1.67 1.99 1xp8A1 ARG 225 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1xp8A1 ARG 225 HD3 0.07 0.05 -0.02 -0.04 3.22 3.27 1xp8A1 ALA 226 H 0.04 0.19 -0.28 -0.55 8.40 7.80 1xp8A1 ALA 226 HA 0.17 0.16 0.49 -0.75 4.34 4.40 1xp8A1 ALA 226 HB3 0.12 0.05 0.00 -0.04 1.41 1.54 1xp8A1 LEU 227 H -0.01 0.21 -0.18 -0.55 8.37 7.84 1xp8A1 LEU 227 HA -0.03 0.07 0.28 -0.75 4.35 3.92 1xp8A1 LEU 227 HB2 -0.12 -0.02 0.13 -0.04 1.64 1.59 1xp8A1 LEU 227 HB3 -0.10 0.08 -0.08 -0.04 1.64 1.50 1xp8A1 LEU 227 HG -0.55 -0.00 -0.06 -0.04 1.64 0.99 1xp8A1 LEU 227 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 1xp8A1 LEU 227 HD23 -0.26 0.02 -0.11 -0.04 0.89 0.50 1xp8A1 LYS 228 H -0.08 0.53 -0.19 -0.55 8.42 8.13 1xp8A1 LYS 228 HA -0.17 -0.03 0.29 -0.75 4.32 3.65 1xp8A1 LYS 228 HB2 -0.20 0.10 0.16 -0.04 1.87 1.90 1xp8A1 LYS 228 HB3 -0.41 0.08 0.02 -0.04 1.79 1.45 1xp8A1 LYS 228 HG2 -0.50 0.08 -0.09 -0.04 1.46 0.91 1xp8A1 LYS 228 HG3 -0.27 -0.08 -0.02 -0.04 1.46 1.06 1xp8A1 LYS 228 HD2 -0.23 -0.08 -0.04 -0.04 1.69 1.30 1xp8A1 LYS 228 HD3 -0.80 0.06 -0.07 -0.04 1.68 0.82 1xp8A1 LYS 228 HE2 -0.18 -0.01 -0.04 -0.04 2.99 2.72 1xp8A1 LYS 228 HE3 -0.29 0.05 -0.06 -0.04 2.99 2.66 1xp8A1 PHE 229 H 0.01 0.18 -0.54 -0.55 8.34 7.43 1xp8A1 PHE 229 HA -0.11 0.17 0.69 -0.75 4.62 4.62 1xp8A1 PHE 229 HB2 -0.27 0.04 0.06 -0.04 3.15 2.94 1xp8A1 PHE 229 HB3 -0.27 0.01 0.01 -0.04 3.06 2.77 1xp8A1 PHE 229 HD2 -0.11 0.24 0.06 -0.04 7.28 7.43 1xp8A1 PHE 229 HE2 -0.06 -0.05 -0.02 -0.04 7.38 7.21 1xp8A1 PHE 229 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.15 1xp8A1 TYR 230 H 0.08 0.25 -0.07 -0.55 8.29 8.00 1xp8A1 TYR 230 HA 0.04 0.15 0.63 -0.75 4.56 4.62 1xp8A1 TYR 230 HB2 -0.04 -0.06 0.02 -0.04 3.06 2.94 1xp8A1 TYR 230 HB3 -0.01 -0.05 -0.05 -0.04 2.98 2.83 1xp8A1 TYR 230 HD2 0.00 0.06 -0.08 -0.04 7.15 7.09 1xp8A1 TYR 230 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.75 1xp8A1 ALA 231 H 0.04 0.55 -0.11 -0.55 8.40 8.33 1xp8A1 ALA 231 HA 0.06 -0.06 0.37 -0.75 4.34 3.96 1xp8A1 ALA 231 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 1xp8A1 SER 232 H 0.04 0.58 0.38 -0.55 8.46 8.92 1xp8A1 SER 232 HA 0.01 0.20 0.67 -0.75 4.49 4.62 1xp8A1 SER 232 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 1xp8A1 SER 232 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 1xp8A1 VAL 233 H 0.02 0.22 0.23 -0.55 8.24 8.17 1xp8A1 VAL 233 HA -0.03 0.42 0.80 -0.75 4.13 4.57 1xp8A1 VAL 233 HB 0.01 -0.08 0.12 -0.04 2.12 2.12 1xp8A1 VAL 233 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1xp8A1 VAL 233 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.73 1xp8A1 ARG 234 H -0.02 0.59 0.25 -0.55 8.46 8.72 1xp8A1 ARG 234 HA 0.07 0.23 0.96 -0.75 4.34 4.84 1xp8A1 ARG 234 HB2 0.02 0.00 0.02 -0.04 1.90 1.91 1xp8A1 ARG 234 HB3 0.19 -0.06 -0.04 -0.04 1.80 1.84 1xp8A1 ARG 234 HG2 0.08 -0.10 -0.00 -0.04 1.67 1.60 1xp8A1 ARG 234 HG3 0.02 0.09 -0.38 -0.04 1.67 1.36 1xp8A1 ARG 234 HD2 -0.08 -0.05 -0.06 -0.04 3.22 2.99 1xp8A1 ARG 234 HD3 -0.07 0.19 -0.11 -0.04 3.22 3.18 1xp8A1 LEU 235 H 0.02 0.75 0.39 -0.55 8.37 8.98 1xp8A1 LEU 235 HA -0.07 0.32 1.07 -0.75 4.35 4.91 1xp8A1 LEU 235 HB2 -0.03 0.03 0.19 -0.04 1.64 1.79 1xp8A1 LEU 235 HB3 -0.07 -0.06 -0.10 -0.04 1.64 1.36 1xp8A1 LEU 235 HG -0.05 -0.04 -0.14 -0.04 1.64 1.36 1xp8A1 LEU 235 HD13 -0.04 0.03 -0.22 -0.04 0.93 0.66 1xp8A1 LEU 235 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 1xp8A1 ASP 236 H -0.16 0.66 0.42 -0.55 8.40 8.78 1xp8A1 ASP 236 HA -0.92 0.17 0.84 -0.75 4.63 3.97 1xp8A1 ASP 236 HB2 -0.22 0.01 0.09 -0.04 2.71 2.55 1xp8A1 ASP 236 HB3 -0.12 -0.09 0.28 -0.04 2.70 2.72 1xp8A1 VAL 237 H -0.26 0.79 0.38 -0.55 8.24 8.60 1xp8A1 VAL 237 HA -0.05 0.36 1.07 -0.75 4.13 4.76 1xp8A1 VAL 237 HB -0.01 -0.10 -0.08 -0.04 2.12 1.89 1xp8A1 VAL 237 HG13 0.10 -0.01 -0.46 -0.04 0.97 0.56 1xp8A1 VAL 237 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.58 1xp8A1 ARG 238 H 0.01 0.59 0.26 -0.55 8.46 8.77 1xp8A1 ARG 238 HA 0.03 -0.01 0.74 -0.75 4.34 4.35 1xp8A1 ARG 238 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 1xp8A1 ARG 238 HB3 0.00 -0.01 -0.17 -0.04 1.80 1.59 1xp8A1 ARG 238 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 1xp8A1 ARG 238 HG3 0.01 0.05 -0.18 -0.04 1.67 1.51 1xp8A1 ARG 238 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1xp8A1 ARG 238 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1xp8A1 LYS 239 H 0.03 0.07 0.18 -0.55 8.42 8.15 1xp8A1 LYS 239 HA 0.05 0.15 0.76 -0.75 4.32 4.52 1xp8A1 LYS 239 HB2 0.03 -0.07 0.12 -0.04 1.87 1.90 1xp8A1 LYS 239 HB3 0.03 0.11 -0.02 -0.04 1.79 1.87 1xp8A1 LYS 239 HG2 0.05 -0.00 -0.11 -0.04 1.46 1.35 1xp8A1 LYS 239 HG3 0.05 -0.02 0.03 -0.04 1.46 1.47 1xp8A1 LYS 239 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1xp8A1 LYS 239 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1xp8A1 LYS 239 HE2 0.02 -0.08 -0.08 -0.04 2.99 2.81 1xp8A1 LYS 239 HE3 0.02 0.15 0.01 -0.04 2.99 3.13 1xp8A1 ILE 240 H 0.03 0.82 0.43 -0.55 8.25 8.99 1xp8A1 ILE 240 HA 0.02 0.14 0.97 -0.75 4.18 4.56 1xp8A1 ILE 240 HB 0.02 -0.03 0.05 -0.04 1.89 1.88 1xp8A1 ILE 240 HG12 0.03 0.03 -0.12 -0.04 1.49 1.38 1xp8A1 ILE 240 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 1xp8A1 ILE 240 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1xp8A1 ILE 240 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1xp8A1 GLY 241 H 0.01 0.08 0.13 -0.55 8.43 8.11 1xp8A1 GLY 241 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1xp8A1 GLY 241 HA3 0.01 0.07 0.44 -0.51 4.01 4.03 1xp8A1 GLN 242 H 0.01 0.08 0.21 -0.55 8.47 8.23 1xp8A1 GLN 242 HA 0.01 0.13 0.73 -0.75 4.36 4.47 1xp8A1 GLN 242 HB2 0.01 0.11 0.08 -0.04 2.15 2.30 1xp8A1 GLN 242 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 1xp8A1 GLN 242 HG2 0.01 -0.06 0.13 -0.04 2.40 2.43 1xp8A1 GLN 242 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1xp8A1 GLN 242 HE21 0.01 0.03 -0.06 -0.04 6.97 6.90 1xp8A1 GLN 242 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1xp8A1 PRO 243 HA 0.01 0.13 0.53 -0.51 4.44 4.60 1xp8A1 PRO 243 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1xp8A1 PRO 243 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 1xp8A1 PRO 243 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 1xp8A1 PRO 243 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 1xp8A1 PRO 243 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1xp8A1 PRO 243 HD3 0.01 0.16 0.26 -0.04 3.65 4.04 1xp8A1 THR 244 H 0.01 0.13 0.32 -0.55 8.28 8.19 1xp8A1 THR 244 HA 0.00 0.19 0.64 -0.75 4.39 4.47 1xp8A1 THR 244 HB 0.01 -0.02 0.12 -0.04 4.32 4.38 1xp8A1 THR 244 HG23 0.01 0.09 -0.21 -0.04 1.22 1.07 1xp8A1 VAL 251 HA -0.00 -0.01 0.31 -0.75 4.13 3.67 1xp8A1 VAL 251 HB -0.01 0.06 0.07 -0.04 2.12 2.20 1xp8A1 VAL 251 HG13 0.01 -0.03 -1.33 -0.04 0.97 -0.42 1xp8A1 VAL 251 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 1xp8A1 ALA 252 H 0.02 0.05 0.25 -0.55 8.40 8.17 1xp8A1 ALA 252 HA 0.04 0.22 1.09 -0.75 4.34 4.94 1xp8A1 ALA 252 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 1xp8A1 ASN 253 H 0.04 0.80 0.33 -0.55 8.53 9.15 1xp8A1 ASN 253 HA 0.03 0.22 0.89 -0.75 4.76 5.15 1xp8A1 ASN 253 HB2 0.03 -0.03 -0.03 -0.04 2.88 2.81 1xp8A1 ASN 253 HB3 0.04 0.01 -0.11 -0.04 2.79 2.68 1xp8A1 ASN 253 HD21 0.02 0.10 -0.24 -0.04 7.03 6.87 1xp8A1 ASN 253 HD22 0.03 -0.08 0.03 -0.04 7.74 7.68 1xp8A1 THR 254 H 0.04 0.34 0.17 -0.55 8.28 8.28 1xp8A1 THR 254 HA 0.08 0.24 1.07 -0.75 4.39 5.03 1xp8A1 THR 254 HB 0.03 0.14 0.16 -0.04 4.32 4.61 1xp8A1 THR 254 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.99 1xp8A1 VAL 255 H 0.12 0.58 0.28 -0.55 8.24 8.67 1xp8A1 VAL 255 HA 0.07 0.21 1.10 -0.75 4.13 4.74 1xp8A1 VAL 255 HB 0.13 0.10 -0.18 -0.04 2.12 2.13 1xp8A1 VAL 255 HG13 0.22 -0.01 -0.26 -0.04 0.97 0.88 1xp8A1 VAL 255 HG23 0.24 -0.03 -0.22 -0.04 0.95 0.90 1xp8A1 LYS 256 H 0.02 0.49 0.30 -0.55 8.42 8.68 1xp8A1 LYS 256 HA -0.01 0.22 0.96 -0.75 4.32 4.73 1xp8A1 LYS 256 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1xp8A1 LYS 256 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1xp8A1 LYS 256 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.27 1xp8A1 LYS 256 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.40 1xp8A1 LYS 256 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 1xp8A1 LYS 256 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1xp8A1 LYS 256 HE2 0.01 0.01 -0.10 -0.04 2.99 2.86 1xp8A1 LYS 256 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1xp8A1 ILE 257 H -0.04 0.70 0.42 -0.55 8.25 8.77 1xp8A1 ILE 257 HA -0.06 0.50 1.07 -0.75 4.18 4.93 1xp8A1 ILE 257 HB -0.10 -0.08 0.12 -0.04 1.89 1.78 1xp8A1 ILE 257 HG12 -0.05 0.05 -0.21 -0.04 1.49 1.24 1xp8A1 ILE 257 HG13 -0.11 0.03 -0.38 -0.04 1.21 0.71 1xp8A1 ILE 257 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.61 1xp8A1 ILE 257 HD13 -0.28 -0.03 -0.14 -0.04 0.88 0.39 1xp8A1 LYS 258 H -0.07 0.49 0.35 -0.55 8.42 8.63 1xp8A1 LYS 258 HA -0.01 0.27 1.08 -0.75 4.32 4.91 1xp8A1 LYS 258 HB2 0.00 -0.08 0.10 -0.04 1.87 1.84 1xp8A1 LYS 258 HB3 0.05 0.08 -0.08 -0.04 1.79 1.80 1xp8A1 LYS 258 HG2 0.01 0.02 -0.20 -0.04 1.46 1.24 1xp8A1 LYS 258 HG3 -0.01 -0.01 -0.19 -0.04 1.46 1.21 1xp8A1 LYS 258 HD2 0.04 0.06 -0.10 -0.04 1.69 1.65 1xp8A1 LYS 258 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.55 1xp8A1 LYS 258 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.88 1xp8A1 LYS 258 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1xp8A1 THR 259 H -0.01 0.71 0.21 -0.55 8.28 8.64 1xp8A1 THR 259 HA -0.05 0.18 0.78 -0.75 4.39 4.55 1xp8A1 THR 259 HB -0.09 0.07 0.09 -0.04 4.32 4.36 1xp8A1 THR 259 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1xp8A1 VAL 260 H -0.00 0.39 0.09 -0.55 8.24 8.17 1xp8A1 VAL 260 HA 0.14 0.02 0.42 -0.75 4.13 3.96 1xp8A1 VAL 260 HB 0.17 -0.00 0.07 -0.04 2.12 2.31 1xp8A1 VAL 260 HG13 0.11 -0.00 -0.01 -0.04 0.97 1.03 1xp8A1 VAL 260 HG23 0.17 0.07 -0.09 -0.04 0.95 1.06 1xp8A1 LYS 261 H -0.08 0.23 -0.15 -0.55 8.42 7.88 1xp8A1 LYS 261 HA -0.24 0.18 0.68 -0.75 4.32 4.19 1xp8A1 LYS 261 HB2 -0.07 0.02 -0.17 -0.04 1.87 1.61 1xp8A1 LYS 261 HB3 -0.05 -0.16 -0.09 -0.04 1.79 1.45 1xp8A1 LYS 261 HG2 -0.07 0.05 -0.42 -0.04 1.46 0.98 1xp8A1 LYS 261 HG3 -0.10 0.02 -0.03 -0.04 1.46 1.31 1xp8A1 LYS 261 HD2 -0.13 -0.07 -0.06 -0.04 1.69 1.39 1xp8A1 LYS 261 HD3 -0.07 -0.08 -0.25 -0.04 1.68 1.23 1xp8A1 LYS 261 HE2 -0.04 0.09 -0.09 -0.04 2.99 2.91 1xp8A1 LYS 261 HE3 -0.07 -0.10 -0.04 -0.04 2.99 2.74 1xp8A1 ASN 262 H -0.18 0.28 0.05 -0.55 8.53 8.14 1xp8A1 ASN 262 HA -0.06 0.19 0.89 -0.75 4.76 5.02 1xp8A1 ASN 262 HB2 -0.13 -0.13 -0.24 -0.04 2.88 2.34 1xp8A1 ASN 262 HB3 -0.12 0.29 0.01 -0.04 2.79 2.94 1xp8A1 ASN 262 HD21 -0.04 0.15 -0.06 -0.04 7.03 7.04 1xp8A1 ASN 262 HD22 -0.06 0.02 -0.11 -0.04 7.74 7.55 1xp8A1 LYS 263 H -0.03 0.67 0.29 -0.55 8.42 8.80 1xp8A1 LYS 263 HA -0.03 0.24 0.81 -0.75 4.32 4.59 1xp8A1 LYS 263 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.94 1xp8A1 LYS 263 HB3 0.00 0.06 0.17 -0.04 1.79 1.98 1xp8A1 LYS 263 HG2 -0.03 -0.06 -0.06 -0.04 1.46 1.27 1xp8A1 LYS 263 HG3 -0.00 0.07 0.03 -0.04 1.46 1.51 1xp8A1 LYS 263 HD2 -0.03 0.07 -0.08 -0.04 1.69 1.61 1xp8A1 LYS 263 HD3 -0.03 -0.07 -0.06 -0.04 1.68 1.48 1xp8A1 LYS 263 HE2 0.01 0.04 -0.07 -0.04 2.99 2.92 1xp8A1 LYS 263 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xp8A1 VAL 264 H -0.03 -0.03 -0.15 -0.55 8.24 7.49 1xp8A1 VAL 264 HA -0.00 0.22 0.81 -0.75 4.13 4.41 1xp8A1 VAL 264 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 1xp8A1 VAL 264 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1xp8A1 VAL 264 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 1xp8A1 ALA 265 H -0.03 0.21 -0.07 -0.55 8.40 7.96 1xp8A1 ALA 265 HA -0.01 0.04 0.40 -0.75 4.34 4.01 1xp8A1 ALA 265 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.33 1xp8A1 ALA 266 H -0.01 0.09 0.05 -0.55 8.40 7.99 1xp8A1 ALA 266 HA -0.03 0.04 0.33 -0.75 4.34 3.93 1xp8A1 ALA 266 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1xp8A1 PRO 267 HA -0.21 0.09 0.61 -0.51 4.44 4.43 1xp8A1 PRO 267 HB2 -1.10 0.03 0.04 -0.04 2.28 1.21 1xp8A1 PRO 267 HB3 -0.37 -0.09 0.14 -0.04 2.02 1.67 1xp8A1 PRO 267 HG2 -0.38 -0.04 -0.01 -0.04 2.03 1.55 1xp8A1 PRO 267 HG3 -0.30 0.03 0.08 -0.04 2.03 1.81 1xp8A1 PRO 267 HD2 -0.05 -0.01 0.18 -0.04 3.68 3.75 1xp8A1 PRO 267 HD3 -0.11 0.36 0.23 -0.04 3.65 4.09 1xp8A1 PHE 268 H -0.37 0.77 0.26 -0.55 8.34 8.45 1xp8A1 PHE 268 HA -0.01 -0.06 0.22 -0.75 4.62 4.03 1xp8A1 PHE 268 HB2 -0.00 0.22 0.07 -0.04 3.15 3.40 1xp8A1 PHE 268 HB3 -0.00 -0.11 0.17 -0.04 3.06 3.08 1xp8A1 PHE 268 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.16 1xp8A1 PHE 268 HE2 -0.00 -0.01 0.05 -0.04 7.38 7.37 1xp8A1 PHE 268 HZ -0.01 -0.01 0.04 -0.04 7.32 7.30 1xp8A1 LYS 269 H 0.01 0.15 -0.04 -0.55 8.42 7.99 1xp8A1 LYS 269 HA 0.05 0.14 0.85 -0.75 4.32 4.61 1xp8A1 LYS 269 HB2 -0.00 0.13 0.11 -0.04 1.87 2.06 1xp8A1 LYS 269 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 1xp8A1 LYS 269 HG2 0.02 -0.08 0.05 -0.04 1.46 1.40 1xp8A1 LYS 269 HG3 0.03 0.09 -0.20 -0.04 1.46 1.34 1xp8A1 LYS 269 HD2 -0.01 0.24 0.06 -0.04 1.69 1.94 1xp8A1 LYS 269 HD3 0.00 -0.09 0.08 -0.04 1.68 1.63 1xp8A1 LYS 269 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 1xp8A1 LYS 269 HE3 0.02 0.11 -0.00 -0.04 2.99 3.07 1xp8A1 GLU 270 H 0.02 0.22 0.19 -0.55 8.60 8.48 1xp8A1 GLU 270 HA -0.01 0.28 1.14 -0.75 4.29 4.95 1xp8A1 GLU 270 HB2 -0.00 -0.00 0.01 -0.04 2.09 2.06 1xp8A1 GLU 270 HB3 0.02 -0.02 -0.20 -0.04 1.99 1.75 1xp8A1 GLU 270 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1xp8A1 GLU 270 HG3 0.00 -0.03 -0.27 -0.04 2.34 1.99 1xp8A1 VAL 271 H -0.03 0.62 0.38 -0.55 8.24 8.66 1xp8A1 VAL 271 HA -0.02 0.15 0.76 -0.75 4.13 4.26 1xp8A1 VAL 271 HB -0.07 0.04 -0.04 -0.04 2.12 2.02 1xp8A1 VAL 271 HG13 -0.08 -0.05 -0.25 -0.04 0.97 0.54 1xp8A1 VAL 271 HG23 -0.04 0.01 -0.35 -0.04 0.95 0.53 1xp8A1 GLU 272 H -0.02 0.22 0.09 -0.55 8.60 8.34 1xp8A1 GLU 272 HA -0.01 0.27 0.98 -0.75 4.29 4.77 1xp8A1 GLU 272 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 1xp8A1 GLU 272 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1xp8A1 GLU 272 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 1xp8A1 GLU 272 HG3 -0.00 -0.02 -0.24 -0.04 2.34 2.04 1xp8A1 LEU 273 H -0.03 0.58 0.20 -0.55 8.37 8.58 1xp8A1 LEU 273 HA -0.00 0.17 0.87 -0.75 4.35 4.64 1xp8A1 LEU 273 HB2 -0.20 0.05 -0.06 -0.04 1.64 1.39 1xp8A1 LEU 273 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.52 1xp8A1 LEU 273 HG -0.22 0.04 -0.18 -0.04 1.64 1.23 1xp8A1 LEU 273 HD13 -0.72 -0.00 -0.11 -0.04 0.93 0.07 1xp8A1 LEU 273 HD23 -0.10 0.00 -0.16 -0.04 0.89 0.60 1xp8A1 ALA 274 H 0.11 0.12 0.18 -0.55 8.40 8.26 1xp8A1 ALA 274 HA 0.11 0.28 0.88 -0.75 4.34 4.85 1xp8A1 ALA 274 HB3 0.07 -0.00 0.07 -0.04 1.41 1.50 1xp8A1 LEU 275 H 0.11 1.01 0.34 -0.55 8.37 9.28 1xp8A1 LEU 275 HA -0.05 0.18 0.63 -0.75 4.35 4.36 1xp8A1 LEU 275 HB2 -0.19 -0.04 -0.16 -0.04 1.64 1.21 1xp8A1 LEU 275 HB3 0.01 0.09 0.05 -0.04 1.64 1.76 1xp8A1 LEU 275 HG -0.10 -0.00 -0.23 -0.04 1.64 1.26 1xp8A1 LEU 275 HD13 -0.31 0.01 -0.27 -0.04 0.93 0.32 1xp8A1 LEU 275 HD23 -0.39 0.00 -0.18 -0.04 0.89 0.28 1xp8A1 VAL 276 H 0.00 0.67 0.18 -0.55 8.24 8.55 1xp8A1 VAL 276 HA 0.04 0.19 1.22 -0.75 4.13 4.83 1xp8A1 VAL 276 HB 0.04 -0.08 -0.02 -0.04 2.12 2.01 1xp8A1 VAL 276 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1xp8A1 VAL 276 HG23 0.05 0.05 -0.16 -0.04 0.95 0.85 1xp8A1 TYR 277 H 0.14 1.09 0.44 -0.55 8.29 9.41 1xp8A1 TYR 277 HA -0.08 -0.09 0.40 -0.75 4.56 4.03 1xp8A1 TYR 277 HB2 -0.05 0.08 0.21 -0.04 3.06 3.27 1xp8A1 TYR 277 HB3 -0.04 0.01 0.18 -0.04 2.98 3.08 1xp8A1 TYR 277 HD2 -0.07 0.01 -0.08 -0.04 7.15 6.96 1xp8A1 TYR 277 HE2 -0.09 -0.00 -0.02 -0.04 6.85 6.69 1xp8A1 GLY 278 H -0.80 0.07 0.14 -0.55 8.43 7.29 1xp8A1 GLY 278 HA2 -0.33 -0.06 0.36 -0.51 4.01 3.48 1xp8A1 GLY 278 HA3 -0.18 0.10 0.40 -0.51 4.01 3.83 1xp8A1 LYS 279 H 0.01 0.36 -0.72 -0.55 8.42 7.52 1xp8A1 LYS 279 HA 0.02 0.25 0.93 -0.75 4.32 4.77 1xp8A1 LYS 279 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 1xp8A1 LYS 279 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1xp8A1 LYS 279 HG2 0.00 0.03 -0.26 -0.04 1.46 1.19 1xp8A1 LYS 279 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1xp8A1 LYS 279 HD2 0.02 0.01 -0.14 -0.04 1.69 1.54 1xp8A1 LYS 279 HD3 0.02 -0.11 -0.11 -0.04 1.68 1.44 1xp8A1 LYS 279 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 1xp8A1 LYS 279 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 1xp8A1 GLY 280 H 0.01 0.56 0.17 -0.55 8.43 8.63 1xp8A1 GLY 280 HA2 -0.14 -0.09 0.22 -0.51 4.01 3.49 1xp8A1 GLY 280 HA3 -0.10 0.25 0.76 -0.51 4.01 4.41 1xp8A1 PHE 281 H -0.09 0.13 0.10 -0.55 8.34 7.93 1xp8A1 PHE 281 HA 0.02 0.37 0.65 -0.75 4.62 4.91 1xp8A1 PHE 281 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 1xp8A1 PHE 281 HB3 0.00 -0.05 -0.11 -0.04 3.06 2.86 1xp8A1 PHE 281 HD2 0.00 0.06 -0.27 -0.04 7.28 7.03 1xp8A1 PHE 281 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 1xp8A1 PHE 281 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 1xp8A1 ASP 282 H 0.15 0.53 0.33 -0.55 8.40 8.87 1xp8A1 ASP 282 HA 0.05 0.14 0.48 -0.75 4.63 4.55 1xp8A1 ASP 282 HB2 0.06 0.12 0.17 -0.04 2.71 3.01 1xp8A1 ASP 282 HB3 0.05 -0.09 0.28 -0.04 2.70 2.90 1xp8A1 GLN 283 H 0.05 0.45 0.28 -0.55 8.47 8.70 1xp8A1 GLN 283 HA 0.03 -0.02 0.38 -0.75 4.36 3.99 1xp8A1 GLN 283 HB2 0.01 -0.00 0.12 -0.04 2.15 2.24 1xp8A1 GLN 283 HB3 0.01 0.17 0.11 -0.04 2.02 2.26 1xp8A1 GLN 283 HG2 0.06 -0.16 -0.21 -0.04 2.40 2.04 1xp8A1 GLN 283 HG3 0.06 0.24 0.10 -0.04 2.39 2.74 1xp8A1 GLN 283 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 1xp8A1 GLN 283 HE22 0.00 -0.09 0.03 -0.04 7.69 7.59 1xp8A1 LEU 284 H 0.01 0.17 -0.04 -0.55 8.37 7.96 1xp8A1 LEU 284 HA -0.01 0.12 0.46 -0.75 4.35 4.17 1xp8A1 LEU 284 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.67 1xp8A1 LEU 284 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.59 1xp8A1 LEU 284 HG -0.01 0.02 0.03 -0.04 1.64 1.64 1xp8A1 LEU 284 HD13 -0.02 0.06 -0.00 -0.04 0.93 0.93 1xp8A1 LEU 284 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 1xp8A1 SER 285 H 0.00 0.13 -0.17 -0.55 8.46 7.87 1xp8A1 SER 285 HA -0.02 0.04 0.34 -0.75 4.49 4.09 1xp8A1 SER 285 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1xp8A1 SER 285 HB3 0.02 0.10 0.10 -0.04 3.93 4.10 1xp8A1 ASP 286 H 0.01 0.33 -0.36 -0.55 8.40 7.83 1xp8A1 ASP 286 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1xp8A1 ASP 286 HB2 -0.00 0.06 0.13 -0.04 2.71 2.85 1xp8A1 ASP 286 HB3 -0.00 0.26 0.23 -0.04 2.70 3.14 1xp8A1 LEU 287 H -0.00 0.61 0.01 -0.55 8.37 8.44 1xp8A1 LEU 287 HA -0.00 -0.04 0.42 -0.75 4.35 3.97 1xp8A1 LEU 287 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1xp8A1 LEU 287 HB3 -0.02 0.02 0.28 -0.04 1.64 1.88 1xp8A1 LEU 287 HG -0.03 -0.00 -0.16 -0.04 1.64 1.40 1xp8A1 LEU 287 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1xp8A1 LEU 287 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1xp8A1 VAL 288 H -0.01 0.80 0.06 -0.55 8.24 8.53 1xp8A1 VAL 288 HA 0.01 0.03 0.32 -0.75 4.13 3.73 1xp8A1 VAL 288 HB -0.04 0.05 0.06 -0.04 2.12 2.15 1xp8A1 VAL 288 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1xp8A1 VAL 288 HG23 -0.07 0.00 -0.08 -0.04 0.95 0.76 1xp8A1 GLY 289 H 0.02 0.50 -0.29 -0.55 8.43 8.11 1xp8A1 GLY 289 HA2 0.09 0.01 0.45 -0.51 4.01 4.04 1xp8A1 GLY 289 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 1xp8A1 LEU 290 H 0.02 0.63 0.06 -0.55 8.37 8.53 1xp8A1 LEU 290 HA 0.02 0.05 0.45 -0.75 4.35 4.12 1xp8A1 LEU 290 HB2 0.01 -0.06 0.09 -0.04 1.64 1.63 1xp8A1 LEU 290 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 1xp8A1 LEU 290 HG 0.01 0.05 -0.18 -0.04 1.64 1.48 1xp8A1 LEU 290 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1xp8A1 LEU 290 HD23 -0.00 -0.03 -0.22 -0.04 0.89 0.60 1xp8A1 ALA 291 H 0.03 0.69 -0.10 -0.55 8.40 8.47 1xp8A1 ALA 291 HA 0.04 0.07 0.46 -0.75 4.34 4.16 1xp8A1 ALA 291 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1xp8A1 ALA 292 H 0.08 0.41 -0.28 -0.55 8.40 8.06 1xp8A1 ALA 292 HA 0.07 0.40 0.56 -0.75 4.34 4.62 1xp8A1 ALA 292 HB3 0.11 0.02 0.12 -0.04 1.41 1.61 1xp8A1 ASP 293 H 0.04 0.40 -0.12 -0.55 8.40 8.18 1xp8A1 ASP 293 HA 0.01 0.02 0.44 -0.75 4.63 4.35 1xp8A1 ASP 293 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 1xp8A1 ASP 293 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 1xp8A1 MET 294 H 0.03 0.23 -0.45 -0.55 8.47 7.74 1xp8A1 MET 294 HA 0.02 0.15 0.70 -0.75 4.52 4.64 1xp8A1 MET 294 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 1xp8A1 MET 294 HB3 0.02 0.00 0.15 -0.04 2.03 2.16 1xp8A1 MET 294 HG2 0.02 0.01 -0.02 -0.04 2.63 2.59 1xp8A1 MET 294 HG3 0.02 0.12 0.01 -0.04 2.56 2.67 1xp8A1 MET 294 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1xp8A1 ASP 295 H 0.03 0.39 -0.52 -0.55 8.40 7.75 1xp8A1 ASP 295 HA 0.03 0.08 0.25 -0.75 4.63 4.24 1xp8A1 ASP 295 HB2 0.02 0.27 0.03 -0.04 2.71 2.98 1xp8A1 ASP 295 HB3 0.02 -0.11 0.14 -0.04 2.70 2.71 1xp8A1 ILE 296 H 0.06 0.29 -0.36 -0.55 8.25 7.69 1xp8A1 ILE 296 HA 0.09 0.06 0.44 -0.75 4.18 4.02 1xp8A1 ILE 296 HB 0.08 -0.05 0.10 -0.04 1.89 1.97 1xp8A1 ILE 296 HG12 0.06 0.01 -0.05 -0.04 1.49 1.47 1xp8A1 ILE 296 HG13 0.05 0.10 -0.11 -0.04 1.21 1.21 1xp8A1 ILE 296 HG23 0.16 -0.02 -0.06 -0.04 0.93 0.97 1xp8A1 ILE 296 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.73 1xp8A1 ILE 297 H 0.10 0.43 -0.24 -0.55 8.25 7.99 1xp8A1 ILE 297 HA 0.29 0.14 0.87 -0.75 4.18 4.72 1xp8A1 ILE 297 HB 0.19 0.02 -0.03 -0.04 1.89 2.04 1xp8A1 ILE 297 HG12 0.16 -0.07 -0.15 -0.04 1.49 1.39 1xp8A1 ILE 297 HG13 0.20 0.09 -0.50 -0.04 1.21 0.96 1xp8A1 ILE 297 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.65 1xp8A1 ILE 297 HD13 0.26 -0.03 -0.13 -0.04 0.88 0.94 1xp8A1 LYS 298 H 0.09 0.26 0.15 -0.55 8.42 8.37 1xp8A1 LYS 298 HA 0.01 0.13 0.63 -0.75 4.32 4.35 1xp8A1 LYS 298 HB2 0.02 -0.12 0.05 -0.04 1.87 1.78 1xp8A1 LYS 298 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.75 1xp8A1 LYS 298 HG2 0.02 0.01 -0.02 -0.04 1.46 1.42 1xp8A1 LYS 298 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.31 1xp8A1 LYS 298 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1xp8A1 LYS 298 HD3 0.01 0.08 -0.07 -0.04 1.68 1.66 1xp8A1 LYS 298 HE2 0.00 0.14 -0.00 -0.04 2.99 3.09 1xp8A1 LYS 298 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1xp8A1 LYS 299 H -0.06 0.27 0.27 -0.55 8.42 8.35 1xp8A1 LYS 299 HA -0.29 0.30 0.96 -0.75 4.32 4.53 1xp8A1 LYS 299 HB2 -0.29 0.03 -0.04 -0.04 1.87 1.53 1xp8A1 LYS 299 HB3 -0.21 -0.02 0.02 -0.04 1.79 1.54 1xp8A1 LYS 299 HG2 -0.59 -0.01 -0.24 -0.04 1.46 0.58 1xp8A1 LYS 299 HG3 -2.11 -0.06 -0.21 -0.04 1.46 -0.96 1xp8A1 LYS 299 HD2 -0.51 -0.10 -0.09 -0.04 1.69 0.95 1xp8A1 LYS 299 HD3 -0.27 0.01 -0.07 -0.04 1.68 1.31 1xp8A1 LYS 299 HE2 -0.15 -0.04 -0.07 -0.04 2.99 2.68 1xp8A1 LYS 299 HE3 -0.19 0.42 0.02 -0.04 2.99 3.21 1xp8A1 ALA 300 H -0.10 0.60 0.02 -0.55 8.40 8.38 1xp8A1 ALA 300 HA -0.02 0.14 0.73 -0.75 4.34 4.43 1xp8A1 ALA 300 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1xp8A1 GLY 301 H -0.04 0.23 0.02 -0.55 8.43 8.09 1xp8A1 GLY 301 HA2 -0.02 0.08 0.34 -0.51 4.01 3.90 1xp8A1 GLY 301 HA3 0.03 0.05 0.56 -0.51 4.01 4.14 1xp8A1 SER 302 H -0.09 0.19 0.24 -0.55 8.46 8.25 1xp8A1 SER 302 HA -0.07 0.16 0.73 -0.75 4.49 4.56 1xp8A1 SER 302 HB2 -0.20 -0.08 0.15 -0.04 3.95 3.79 1xp8A1 SER 302 HB3 -0.12 0.03 0.06 -0.04 3.93 3.86 1xp8A1 PHE 303 H 0.02 0.50 -0.37 -0.55 8.34 7.94 1xp8A1 PHE 303 HA 0.09 0.15 1.05 -0.75 4.62 5.15 1xp8A1 PHE 303 HB2 -0.03 0.17 0.19 -0.04 3.15 3.44 1xp8A1 PHE 303 HB3 -0.00 0.03 -0.06 -0.04 3.06 2.99 1xp8A1 PHE 303 HD2 0.01 0.07 0.02 -0.04 7.28 7.33 1xp8A1 PHE 303 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1xp8A1 PHE 303 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1xp8A1 TYR 304 H 0.35 0.56 0.34 -0.55 8.29 8.99 1xp8A1 TYR 304 HA 0.05 0.38 1.04 -0.75 4.56 5.28 1xp8A1 TYR 304 HB2 -0.00 0.07 -0.00 -0.04 3.06 3.09 1xp8A1 TYR 304 HB3 0.01 0.03 -0.11 -0.04 2.98 2.87 1xp8A1 TYR 304 HD2 -0.01 0.05 -0.18 -0.04 7.15 6.96 1xp8A1 TYR 304 HE2 -0.02 -0.03 -0.17 -0.04 6.85 6.58 1xp8A1 SER 305 H 0.12 0.78 0.30 -0.55 8.46 9.11 1xp8A1 SER 305 HA 0.04 0.03 0.82 -0.75 4.49 4.63 1xp8A1 SER 305 HB2 0.02 -0.09 -0.35 -0.04 3.95 3.49 1xp8A1 SER 305 HB3 0.04 -0.02 -0.32 -0.04 3.93 3.59 1xp8A1 TYR 306 H 0.08 0.81 0.20 -0.55 8.29 8.83 1xp8A1 TYR 306 HA 0.02 0.10 0.82 -0.75 4.56 4.74 1xp8A1 TYR 306 HB2 0.03 0.00 -0.17 -0.04 3.06 2.89 1xp8A1 TYR 306 HB3 0.01 0.02 0.03 -0.04 2.98 3.00 1xp8A1 TYR 306 HD2 0.05 0.06 0.01 -0.04 7.15 7.23 1xp8A1 TYR 306 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1xp8A1 GLY 307 H -0.44 0.22 0.15 -0.55 8.43 7.81 1xp8A1 GLY 307 HA2 -0.29 0.06 0.31 -0.51 4.01 3.59 1xp8A1 GLY 307 HA3 -0.26 0.12 0.46 -0.51 4.01 3.82 1xp8A1 ASP 308 H -0.09 0.04 -0.12 -0.55 8.40 7.69 1xp8A1 ASP 308 HA -0.04 -0.03 0.19 -0.75 4.63 4.01 1xp8A1 ASP 308 HB2 -0.05 0.13 -0.27 -0.04 2.71 2.49 1xp8A1 ASP 308 HB3 -0.03 -0.00 0.22 -0.04 2.70 2.85 1xp8A1 GLU 309 H -0.02 -0.00 -0.47 -0.55 8.60 7.57 1xp8A1 GLU 309 HA -0.01 0.02 0.55 -0.75 4.29 4.10 1xp8A1 GLU 309 HB2 0.00 0.19 -0.24 -0.04 2.09 2.00 1xp8A1 GLU 309 HB3 0.02 0.21 -0.05 -0.04 1.99 2.12 1xp8A1 GLU 309 HG2 0.02 0.04 -0.20 -0.04 2.34 2.17 1xp8A1 GLU 309 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 1xp8A1 ARG 310 H -0.02 0.13 0.08 -0.55 8.46 8.10 1xp8A1 ARG 310 HA 0.00 0.06 0.54 -0.75 4.34 4.18 1xp8A1 ARG 310 HB2 -0.00 0.02 0.10 -0.04 1.90 1.97 1xp8A1 ARG 310 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1xp8A1 ARG 310 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 1xp8A1 ARG 310 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 1xp8A1 ARG 310 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.07 1xp8A1 ARG 310 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 1xp8A1 ILE 311 H -0.05 0.58 0.38 -0.55 8.25 8.61 1xp8A1 ILE 311 HA -0.75 0.23 0.97 -0.75 4.18 3.88 1xp8A1 ILE 311 HB -1.09 -0.03 0.13 -0.04 1.89 0.87 1xp8A1 ILE 311 HG12 -0.02 0.01 -0.39 -0.04 1.49 1.05 1xp8A1 ILE 311 HG13 -0.10 -0.02 -0.29 -0.04 1.21 0.76 1xp8A1 ILE 311 HG23 -0.23 0.03 -0.12 -0.04 0.93 0.57 1xp8A1 ILE 311 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 1xp8A1 GLY 312 H -0.01 0.07 -0.03 -0.55 8.43 7.91 1xp8A1 GLY 312 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1xp8A1 GLY 312 HA3 -0.01 0.23 0.73 -0.51 4.01 4.44 1xp8A1 GLN 313 H 0.03 0.17 0.15 -0.55 8.47 8.27 1xp8A1 GLN 313 HA -0.03 0.23 1.11 -0.75 4.36 4.91 1xp8A1 GLN 313 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1xp8A1 GLN 313 HB3 -0.06 -0.03 0.19 -0.04 2.02 2.08 1xp8A1 GLN 313 HG2 -0.31 -0.00 -0.17 -0.04 2.40 1.88 1xp8A1 GLN 313 HG3 -1.17 -0.00 -0.11 -0.04 2.39 1.07 1xp8A1 GLN 313 HE21 -0.11 0.02 -0.01 -0.04 6.97 6.83 1xp8A1 GLN 313 HE22 -0.38 -0.04 -0.03 -0.04 7.69 7.20 1xp8A1 GLY 314 H 0.14 0.58 0.25 -0.55 8.43 8.85 1xp8A1 GLY 314 HA2 0.08 0.04 0.42 -0.51 4.01 4.04 1xp8A1 GLY 314 HA3 -0.03 0.12 0.75 -0.51 4.01 4.34 1xp8A1 LYS 315 H -0.01 0.18 0.13 -0.55 8.42 8.17 1xp8A1 LYS 315 HA -0.52 0.13 0.37 -0.75 4.32 3.56 1xp8A1 LYS 315 HB2 -0.01 0.07 0.11 -0.04 1.87 1.99 1xp8A1 LYS 315 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.78 1xp8A1 LYS 315 HG2 -0.08 -0.04 -0.11 -0.04 1.46 1.18 1xp8A1 LYS 315 HG3 -0.16 0.02 0.00 -0.04 1.46 1.27 1xp8A1 LYS 315 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 1xp8A1 LYS 315 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1xp8A1 LYS 315 HE2 -0.02 -0.14 0.10 -0.04 2.99 2.89 1xp8A1 LYS 315 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1xp8A1 GLU 316 H -0.06 0.11 -0.07 -0.55 8.60 8.04 1xp8A1 GLU 316 HA -0.04 0.06 0.32 -0.75 4.29 3.87 1xp8A1 GLU 316 HB2 -0.02 0.09 -0.07 -0.04 2.09 2.05 1xp8A1 GLU 316 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1xp8A1 GLU 316 HG2 -0.02 0.10 0.04 -0.04 2.34 2.42 1xp8A1 GLU 316 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 1xp8A1 LYS 317 H -0.05 0.15 -0.30 -0.55 8.42 7.66 1xp8A1 LYS 317 HA -0.00 0.08 0.39 -0.75 4.32 4.04 1xp8A1 LYS 317 HB2 -0.03 0.08 -0.08 -0.04 1.87 1.80 1xp8A1 LYS 317 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1xp8A1 LYS 317 HG2 -0.01 -0.13 0.03 -0.04 1.46 1.31 1xp8A1 LYS 317 HG3 -0.02 0.37 0.17 -0.04 1.46 1.94 1xp8A1 LYS 317 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1xp8A1 LYS 317 HD3 0.02 -0.04 0.06 -0.04 1.68 1.67 1xp8A1 LYS 317 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1xp8A1 LYS 317 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xp8A1 THR 318 H -0.16 0.39 -0.34 -0.55 8.28 7.61 1xp8A1 THR 318 HA -0.04 0.33 0.54 -0.75 4.39 4.48 1xp8A1 THR 318 HB -0.32 0.04 -0.12 -0.04 4.32 3.89 1xp8A1 THR 318 HG23 -0.79 0.00 0.06 -0.04 1.22 0.45 1xp8A1 ILE 319 H -0.13 0.89 0.04 -0.55 8.25 8.50 1xp8A1 ILE 319 HA -0.05 0.01 0.35 -0.75 4.18 3.74 1xp8A1 ILE 319 HB -0.03 -0.12 -0.04 -0.04 1.89 1.65 1xp8A1 ILE 319 HG12 -0.04 -0.12 -0.09 -0.04 1.49 1.19 1xp8A1 ILE 319 HG13 -0.05 0.23 0.11 -0.04 1.21 1.45 1xp8A1 ILE 319 HG23 -0.08 0.03 -0.07 -0.04 0.93 0.77 1xp8A1 ILE 319 HD13 -0.02 0.00 -0.41 -0.04 0.88 0.41 1xp8A1 ALA 320 H -0.02 0.34 -0.58 -0.55 8.40 7.61 1xp8A1 ALA 320 HA -0.01 0.01 0.48 -0.75 4.34 4.07 1xp8A1 ALA 320 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1xp8A1 TYR 321 H 0.12 0.33 -0.21 -0.55 8.29 7.98 1xp8A1 TYR 321 HA -0.01 0.03 0.49 -0.75 4.56 4.32 1xp8A1 TYR 321 HB2 -0.01 0.10 0.20 -0.04 3.06 3.31 1xp8A1 TYR 321 HB3 -0.02 0.09 0.25 -0.04 2.98 3.26 1xp8A1 TYR 321 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.94 1xp8A1 TYR 321 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 1xp8A1 ILE 322 H 0.10 0.44 -0.11 -0.55 8.25 8.13 1xp8A1 ILE 322 HA 0.03 0.06 0.45 -0.75 4.18 3.96 1xp8A1 ILE 322 HB -0.00 0.06 0.09 -0.04 1.89 2.00 1xp8A1 ILE 322 HG12 -0.04 -0.05 -0.07 -0.04 1.49 1.29 1xp8A1 ILE 322 HG13 -0.00 -0.01 -0.07 -0.04 1.21 1.09 1xp8A1 ILE 322 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1xp8A1 ILE 322 HD13 0.10 0.03 -0.04 -0.04 0.88 0.93 1xp8A1 ALA 323 H -0.01 0.36 -0.34 -0.55 8.40 7.86 1xp8A1 ALA 323 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 1xp8A1 ALA 323 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1xp8A1 GLU 324 H -0.10 0.26 -0.78 -0.55 8.60 7.44 1xp8A1 GLU 324 HA -0.07 0.10 0.68 -0.75 4.29 4.26 1xp8A1 GLU 324 HB2 -0.18 0.17 0.11 -0.04 2.09 2.15 1xp8A1 GLU 324 HB3 -0.16 -0.06 0.06 -0.04 1.99 1.79 1xp8A1 GLU 324 HG2 -0.08 -0.03 0.03 -0.04 2.34 2.21 1xp8A1 GLU 324 HG3 -0.06 -0.05 0.06 -0.04 2.34 2.25 1xp8A1 ARG 325 H -0.09 0.52 -0.31 -0.55 8.46 8.02 1xp8A1 ARG 325 HA -0.07 0.21 1.00 -0.75 4.34 4.73 1xp8A1 ARG 325 HB2 -0.08 -0.03 0.24 -0.04 1.90 2.00 1xp8A1 ARG 325 HB3 -0.05 -0.13 0.11 -0.04 1.80 1.69 1xp8A1 ARG 325 HG2 -0.16 0.07 -0.16 -0.04 1.67 1.38 1xp8A1 ARG 325 HG3 -0.30 0.07 -0.30 -0.04 1.67 1.10 1xp8A1 ARG 325 HD2 -0.37 0.02 -0.03 -0.04 3.22 2.80 1xp8A1 ARG 325 HD3 -0.07 -0.07 -0.01 -0.04 3.22 3.04 1xp8A1 PRO 326 HA -0.02 0.07 0.42 -0.51 4.44 4.39 1xp8A1 PRO 326 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1xp8A1 PRO 326 HB3 -0.02 0.07 0.08 -0.04 2.02 2.10 1xp8A1 PRO 326 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 1xp8A1 PRO 326 HG3 -0.03 0.10 0.01 -0.04 2.03 2.08 1xp8A1 PRO 326 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1xp8A1 PRO 326 HD3 -0.04 0.32 -0.21 -0.04 3.65 3.68 1xp8A1 GLU 327 H -0.01 0.17 -0.18 -0.55 8.60 8.02 1xp8A1 GLU 327 HA 0.00 0.09 0.37 -0.75 4.29 3.99 1xp8A1 GLU 327 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 1xp8A1 GLU 327 HB3 0.02 0.05 0.02 -0.04 1.99 2.03 1xp8A1 GLU 327 HG2 -0.01 -0.05 0.09 -0.04 2.34 2.33 1xp8A1 GLU 327 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 1xp8A1 MET 328 H -0.01 0.15 -0.28 -0.55 8.47 7.78 1xp8A1 MET 328 HA 0.01 0.04 0.41 -0.75 4.52 4.23 1xp8A1 MET 328 HB2 0.02 -0.04 0.12 -0.04 2.15 2.21 1xp8A1 MET 328 HB3 -0.02 0.10 0.09 -0.04 2.03 2.17 1xp8A1 MET 328 HG2 -0.17 -0.05 -0.05 -0.04 2.63 2.32 1xp8A1 MET 328 HG3 0.11 0.00 -0.01 -0.04 2.56 2.63 1xp8A1 MET 328 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.92 1xp8A1 GLU 329 H -0.03 0.59 0.02 -0.55 8.60 8.62 1xp8A1 GLU 329 HA -0.06 -0.04 0.36 -0.75 4.29 3.80 1xp8A1 GLU 329 HB2 -0.03 0.13 0.05 -0.04 2.09 2.20 1xp8A1 GLU 329 HB3 -0.03 0.07 0.14 -0.04 1.99 2.13 1xp8A1 GLU 329 HG2 -0.02 -0.01 -0.17 -0.04 2.34 2.10 1xp8A1 GLU 329 HG3 -0.03 -0.09 -0.02 -0.04 2.34 2.15 1xp8A1 GLN 330 H -0.02 0.68 -0.10 -0.55 8.47 8.49 1xp8A1 GLN 330 HA -0.01 -0.01 0.37 -0.75 4.36 3.96 1xp8A1 GLN 330 HB2 -0.01 0.08 0.13 -0.04 2.15 2.31 1xp8A1 GLN 330 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 1xp8A1 GLN 330 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.38 1xp8A1 GLN 330 HG3 0.00 -0.03 -0.11 -0.04 2.39 2.21 1xp8A1 GLN 330 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1xp8A1 GLN 330 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1xp8A1 GLU 331 H 0.00 0.56 -0.08 -0.55 8.60 8.53 1xp8A1 GLU 331 HA 0.03 0.01 0.41 -0.75 4.29 3.98 1xp8A1 GLU 331 HB2 0.05 0.07 0.14 -0.04 2.09 2.30 1xp8A1 GLU 331 HB3 0.06 0.05 0.12 -0.04 1.99 2.17 1xp8A1 GLU 331 HG2 0.14 -0.02 -0.15 -0.04 2.34 2.27 1xp8A1 GLU 331 HG3 0.07 -0.02 0.05 -0.04 2.34 2.41 1xp8A1 ILE 332 H -0.07 0.66 -0.12 -0.55 8.25 8.18 1xp8A1 ILE 332 HA -0.01 0.04 0.46 -0.75 4.18 3.91 1xp8A1 ILE 332 HB -0.11 0.13 0.11 -0.04 1.89 1.97 1xp8A1 ILE 332 HG12 -0.61 -0.01 -0.04 -0.04 1.49 0.79 1xp8A1 ILE 332 HG13 -0.45 0.12 0.04 -0.04 1.21 0.88 1xp8A1 ILE 332 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1xp8A1 ILE 332 HD13 -0.39 -0.03 -0.12 -0.04 0.88 0.30 1xp8A1 ARG 333 H -0.02 0.56 -0.21 -0.55 8.46 8.23 1xp8A1 ARG 333 HA -0.01 -0.08 0.40 -0.75 4.34 3.90 1xp8A1 ARG 333 HB2 -0.02 0.19 0.13 -0.04 1.90 2.17 1xp8A1 ARG 333 HB3 -0.01 0.18 0.18 -0.04 1.80 2.12 1xp8A1 ARG 333 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.53 1xp8A1 ARG 333 HG3 -0.01 -0.11 0.01 -0.04 1.67 1.52 1xp8A1 ARG 333 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1xp8A1 ARG 333 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1xp8A1 ASP 334 H 0.01 0.62 -0.01 -0.55 8.40 8.47 1xp8A1 ASP 334 HA 0.01 0.03 0.48 -0.75 4.63 4.39 1xp8A1 ASP 334 HB2 0.02 0.07 0.06 -0.04 2.71 2.82 1xp8A1 ASP 334 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1xp8A1 ARG 335 H 0.03 0.44 -0.28 -0.55 8.46 8.10 1xp8A1 ARG 335 HA 0.04 0.03 0.43 -0.75 4.34 4.09 1xp8A1 ARG 335 HB2 0.08 0.06 0.15 -0.04 1.90 2.15 1xp8A1 ARG 335 HB3 0.06 0.07 0.21 -0.04 1.80 2.10 1xp8A1 ARG 335 HG2 0.11 -0.03 -0.01 -0.04 1.67 1.70 1xp8A1 ARG 335 HG3 0.05 -0.01 -0.14 -0.04 1.67 1.54 1xp8A1 ARG 335 HD2 0.05 -0.00 0.02 -0.04 3.22 3.24 1xp8A1 ARG 335 HD3 0.07 -0.01 0.03 -0.04 3.22 3.27 1xp8A1 VAL 336 H 0.02 0.61 -0.12 -0.55 8.24 8.20 1xp8A1 VAL 336 HA 0.02 0.04 0.42 -0.75 4.13 3.86 1xp8A1 VAL 336 HB 0.01 0.08 0.13 -0.04 2.12 2.30 1xp8A1 VAL 336 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.74 1xp8A1 VAL 336 HG23 0.01 0.04 0.01 -0.04 0.95 0.98 1xp8A1 MET 337 H 0.01 0.59 -0.11 -0.55 8.47 8.41 1xp8A1 MET 337 HA 0.00 -0.03 0.34 -0.75 4.52 4.08 1xp8A1 MET 337 HB2 0.01 0.02 0.22 -0.04 2.15 2.36 1xp8A1 MET 337 HB3 0.00 0.02 -0.03 -0.04 2.03 1.98 1xp8A1 MET 337 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.57 1xp8A1 MET 337 HG3 0.00 0.15 0.07 -0.04 2.56 2.74 1xp8A1 MET 337 HE3 -0.00 -0.04 -0.09 -0.04 2.10 1.93 1xp8A1 ALA 338 H 0.01 0.71 -0.07 -0.55 8.40 8.50 1xp8A1 ALA 338 HA 0.01 -0.03 0.31 -0.75 4.34 3.87 1xp8A1 ALA 338 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1xp8A1 ALA 339 H 0.02 0.40 -0.42 -0.55 8.40 7.84 1xp8A1 ALA 339 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1xp8A1 ALA 339 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 1xp8A1 ILE 340 H 0.01 0.51 -0.01 -0.55 8.25 8.21 1xp8A1 ILE 340 HA 0.00 -0.06 0.37 -0.75 4.18 3.74 1xp8A1 ILE 340 HB 0.00 0.06 0.06 -0.04 1.89 1.97 1xp8A1 ILE 340 HG12 0.00 -0.09 0.01 -0.04 1.49 1.37 1xp8A1 ILE 340 HG13 0.00 0.36 0.10 -0.04 1.21 1.64 1xp8A1 ILE 340 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 1xp8A1 ILE 340 HD13 -0.00 -0.06 -0.20 -0.04 0.88 0.57 1xp8A1 ARG 341 H 0.00 0.50 -0.26 -0.55 8.46 8.15 1xp8A1 ARG 341 HA 0.00 0.03 0.15 -0.75 4.34 3.77 1xp8A1 ARG 341 HB2 0.00 -0.03 -0.06 -0.04 1.90 1.78 1xp8A1 ARG 341 HB3 0.01 0.08 0.01 -0.04 1.80 1.85 1xp8A1 ARG 341 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1xp8A1 ARG 341 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 1xp8A1 ARG 341 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.08 1xp8A1 ARG 341 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11