============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 2.441 -16.374 -2.069 -99.200 -91.000 PHE 22 1.000 3.243 -5.510 4.210 -99.200 -91.000 PHE 26 1.000 -2.575 0.533 7.910 -99.200 -91.000 PHE 29 1.000 4.137 2.196 6.318 -99.200 -91.000 PHE 75 1.000 -4.480 -4.362 6.553 -99.200 -91.000 PHE 78 1.000 1.913 -1.326 1.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blqA10 ALA 1 HA -0.01 0.05 0.15 -0.75 4.34 3.78 1blqA10 ALA 1 HB3 -0.01 -0.05 0.11 -0.04 1.41 1.42 1blqA10 SER 2 H -0.01 0.05 0.13 -0.55 8.46 8.09 1blqA10 SER 2 HA -0.00 0.30 0.74 -0.75 4.49 4.77 1blqA10 SER 2 HB2 -0.00 -0.17 0.14 -0.04 3.95 3.87 1blqA10 SER 2 HB3 -0.00 0.06 0.19 -0.04 3.93 4.13 1blqA10 MET 3 H -0.01 0.12 -0.24 -0.55 8.47 7.79 1blqA10 MET 3 HA -0.01 0.06 0.28 -0.75 4.52 4.10 1blqA10 MET 3 HB2 -0.01 0.06 -0.37 -0.04 2.15 1.79 1blqA10 MET 3 HB3 -0.01 0.14 0.29 -0.04 2.03 2.41 1blqA10 MET 3 HG2 -0.02 -0.11 0.20 -0.04 2.63 2.66 1blqA10 MET 3 HG3 -0.01 0.11 0.07 -0.04 2.56 2.68 1blqA10 MET 3 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.06 1blqA10 THR 4 H -0.01 -0.02 -0.68 -0.55 8.28 7.02 1blqA10 THR 4 HA -0.01 0.17 0.48 -0.75 4.39 4.28 1blqA10 THR 4 HB -0.01 -0.16 0.18 -0.04 4.32 4.29 1blqA10 THR 4 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1blqA10 ASP 5 H -0.01 0.15 0.07 -0.55 8.40 8.06 1blqA10 ASP 5 HA -0.01 0.08 0.31 -0.75 4.63 4.25 1blqA10 ASP 5 HB2 -0.01 0.09 0.02 -0.04 2.71 2.77 1blqA10 ASP 5 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1blqA10 GLN 6 H -0.02 -0.12 -1.09 -0.55 8.47 6.70 1blqA10 GLN 6 HA -0.02 0.07 0.27 -0.75 4.36 3.92 1blqA10 GLN 6 HB2 -0.02 -0.15 -0.04 -0.04 2.15 1.90 1blqA10 GLN 6 HB3 -0.03 0.24 0.02 -0.04 2.02 2.21 1blqA10 GLN 6 HG2 -0.03 -0.02 -0.09 -0.04 2.40 2.22 1blqA10 GLN 6 HG3 -0.02 0.04 0.00 -0.04 2.39 2.37 1blqA10 GLN 6 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1blqA10 GLN 6 HE22 -0.01 0.07 0.05 -0.04 7.69 7.75 1blqA10 GLN 7 H -0.04 0.54 -0.10 -0.55 8.47 8.33 1blqA10 GLN 7 HA -0.08 0.02 0.43 -0.75 4.36 3.98 1blqA10 GLN 7 HB2 -0.05 0.08 0.05 -0.04 2.15 2.19 1blqA10 GLN 7 HB3 -0.11 -0.06 0.03 -0.04 2.02 1.83 1blqA10 GLN 7 HG2 -0.10 -0.13 -0.10 -0.04 2.40 2.03 1blqA10 GLN 7 HG3 -0.05 0.06 0.10 -0.04 2.39 2.45 1blqA10 GLN 7 HE21 -0.03 0.31 0.37 -0.04 6.97 7.59 1blqA10 GLN 7 HE22 -0.02 -0.10 0.06 -0.04 7.69 7.59 1blqA10 ALA 8 H -0.03 0.25 -0.44 -0.55 8.40 7.63 1blqA10 ALA 8 HA -0.03 0.01 0.34 -0.75 4.34 3.91 1blqA10 ALA 8 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1blqA10 GLU 9 H -0.03 0.44 -0.47 -0.55 8.60 7.99 1blqA10 GLU 9 HA -0.01 0.06 0.54 -0.75 4.29 4.13 1blqA10 GLU 9 HB2 -0.03 0.13 0.15 -0.04 2.09 2.30 1blqA10 GLU 9 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 1blqA10 GLU 9 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1blqA10 GLU 9 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.23 1blqA10 ALA 10 H -0.05 0.28 -0.02 -0.55 8.40 8.06 1blqA10 ALA 10 HA -0.04 0.08 0.38 -0.75 4.34 4.00 1blqA10 ALA 10 HB3 -0.13 0.04 -0.08 -0.04 1.41 1.20 1blqA10 ARG 11 H -0.08 0.49 -0.11 -0.55 8.46 8.21 1blqA10 ARG 11 HA -0.08 0.03 0.32 -0.75 4.34 3.86 1blqA10 ARG 11 HB2 -0.07 0.10 0.08 -0.04 1.90 1.97 1blqA10 ARG 11 HB3 -0.03 0.03 -0.12 -0.04 1.80 1.64 1blqA10 ARG 11 HG2 -0.03 0.06 0.03 -0.04 1.67 1.70 1blqA10 ARG 11 HG3 -0.07 -0.05 0.03 -0.04 1.67 1.54 1blqA10 ARG 11 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.10 1blqA10 ARG 11 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1blqA10 ALA 12 H -0.01 0.18 -0.84 -0.55 8.40 7.17 1blqA10 ALA 12 HA 0.01 -0.04 0.30 -0.75 4.34 3.85 1blqA10 ALA 12 HB3 0.03 -0.00 0.17 -0.04 1.41 1.57 1blqA10 PHE 13 H 0.14 0.31 0.02 -0.55 8.34 8.26 1blqA10 PHE 13 HA -0.03 -0.01 0.40 -0.75 4.62 4.22 1blqA10 PHE 13 HB2 -0.04 -0.01 0.14 -0.04 3.15 3.19 1blqA10 PHE 13 HB3 -0.05 0.07 0.04 -0.04 3.06 3.08 1blqA10 PHE 13 HD2 -0.03 0.02 0.01 -0.04 7.28 7.24 1blqA10 PHE 13 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 1blqA10 PHE 13 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 1blqA10 LEU 14 H -0.01 0.37 -0.63 -0.55 8.37 7.55 1blqA10 LEU 14 HA -0.21 -0.02 0.50 -0.75 4.35 3.85 1blqA10 LEU 14 HB2 -0.10 0.23 0.06 -0.04 1.64 1.79 1blqA10 LEU 14 HB3 -0.12 -0.11 0.11 -0.04 1.64 1.48 1blqA10 LEU 14 HG -0.26 -0.07 -0.09 -0.04 1.64 1.19 1blqA10 LEU 14 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.57 1blqA10 LEU 14 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.66 1blqA10 SER 15 H -0.25 0.37 0.18 -0.55 8.46 8.22 1blqA10 SER 15 HA -0.07 0.12 0.34 -0.75 4.49 4.12 1blqA10 SER 15 HB2 -0.12 -0.03 0.10 -0.04 3.95 3.87 1blqA10 SER 15 HB3 -0.06 -0.16 0.08 -0.04 3.93 3.74 1blqA10 GLU 16 H -0.03 0.17 0.21 -0.55 8.60 8.41 1blqA10 GLU 16 HA -0.00 0.14 0.50 -0.75 4.29 4.17 1blqA10 GLU 16 HB2 -0.01 0.08 0.19 -0.04 2.09 2.31 1blqA10 GLU 16 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.04 1blqA10 GLU 16 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1blqA10 GLU 16 HG3 0.02 -0.05 0.06 -0.04 2.34 2.32 1blqA10 GLU 17 H -0.02 0.13 -0.05 -0.55 8.60 8.12 1blqA10 GLU 17 HA 0.00 0.06 0.34 -0.75 4.29 3.94 1blqA10 GLU 17 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 1blqA10 GLU 17 HB3 -0.02 0.04 -0.06 -0.04 1.99 1.91 1blqA10 GLU 17 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 1blqA10 GLU 17 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1blqA10 MET 18 H -0.03 0.17 -1.02 -0.55 8.47 7.05 1blqA10 MET 18 HA 0.01 0.11 0.59 -0.75 4.52 4.48 1blqA10 MET 18 HB2 -0.08 -0.09 0.00 -0.04 2.15 1.94 1blqA10 MET 18 HB3 -0.07 0.12 -0.07 -0.04 2.03 1.98 1blqA10 MET 18 HG2 -0.03 0.02 -0.06 -0.04 2.63 2.52 1blqA10 MET 18 HG3 0.01 -0.02 0.05 -0.04 2.56 2.55 1blqA10 MET 18 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 1blqA10 ILE 19 H 0.01 0.58 0.06 -0.55 8.25 8.35 1blqA10 ILE 19 HA 0.12 0.02 0.42 -0.75 4.18 3.99 1blqA10 ILE 19 HB 0.08 0.02 0.11 -0.04 1.89 2.06 1blqA10 ILE 19 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.36 1blqA10 ILE 19 HG13 -0.03 0.01 0.05 -0.04 1.21 1.19 1blqA10 ILE 19 HG23 0.23 -0.03 -0.02 -0.04 0.93 1.08 1blqA10 ILE 19 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.75 1blqA10 ALA 20 H 0.05 0.56 -0.23 -0.55 8.40 8.24 1blqA10 ALA 20 HA 0.04 0.00 0.36 -0.75 4.34 3.99 1blqA10 ALA 20 HB3 0.02 0.04 0.02 -0.04 1.41 1.46 1blqA10 GLU 21 H 0.07 0.32 -0.61 -0.55 8.60 7.83 1blqA10 GLU 21 HA 0.02 0.08 0.64 -0.75 4.29 4.28 1blqA10 GLU 21 HB2 0.06 0.16 0.13 -0.04 2.09 2.40 1blqA10 GLU 21 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 1blqA10 GLU 21 HG2 0.02 -0.08 -0.08 -0.04 2.34 2.16 1blqA10 GLU 21 HG3 0.02 0.28 0.14 -0.04 2.34 2.74 1blqA10 PHE 22 H 0.22 0.36 -0.11 -0.55 8.34 8.25 1blqA10 PHE 22 HA 0.06 0.07 0.50 -0.75 4.62 4.50 1blqA10 PHE 22 HB2 0.01 0.10 0.11 -0.04 3.15 3.33 1blqA10 PHE 22 HB3 0.09 0.00 0.04 -0.04 3.06 3.15 1blqA10 PHE 22 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.20 1blqA10 PHE 22 HE2 -0.28 0.01 -0.05 -0.04 7.38 7.02 1blqA10 PHE 22 HZ -0.28 0.05 -0.05 -0.04 7.32 7.00 1blqA10 LYS 23 H 0.17 0.47 -0.33 -0.55 8.42 8.17 1blqA10 LYS 23 HA 0.26 -0.03 0.42 -0.75 4.32 4.22 1blqA10 LYS 23 HB2 0.05 0.19 0.12 -0.04 1.87 2.18 1blqA10 LYS 23 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1blqA10 LYS 23 HG2 -0.14 -0.10 0.05 -0.04 1.46 1.23 1blqA10 LYS 23 HG3 -0.23 0.03 -0.01 -0.04 1.46 1.21 1blqA10 LYS 23 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.53 1blqA10 LYS 23 HD3 -0.33 -0.04 -0.02 -0.04 1.68 1.26 1blqA10 LYS 23 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1blqA10 LYS 23 HE3 -0.03 0.07 0.02 -0.04 2.99 3.01 1blqA10 ALA 24 H 0.01 0.30 -0.37 -0.55 8.40 7.80 1blqA10 ALA 24 HA -0.06 0.01 0.34 -0.75 4.34 3.87 1blqA10 ALA 24 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 1blqA10 ALA 25 H -0.13 0.27 -0.39 -0.55 8.40 7.60 1blqA10 ALA 25 HA -0.38 0.07 0.45 -0.75 4.34 3.72 1blqA10 ALA 25 HB3 -0.17 0.03 0.05 -0.04 1.41 1.28 1blqA10 PHE 26 H 0.11 0.31 -0.31 -0.55 8.34 7.90 1blqA10 PHE 26 HA 0.33 0.02 0.41 -0.75 4.62 4.62 1blqA10 PHE 26 HB2 0.39 0.03 0.12 -0.04 3.15 3.65 1blqA10 PHE 26 HB3 0.05 0.16 0.25 -0.04 3.06 3.47 1blqA10 PHE 26 HD2 0.19 0.08 -0.02 -0.04 7.28 7.49 1blqA10 PHE 26 HE2 0.13 0.04 -0.14 -0.04 7.38 7.36 1blqA10 PHE 26 HZ 0.16 0.09 -0.34 -0.04 7.32 7.19 1blqA10 ASP 27 H -0.12 0.58 -0.04 -0.55 8.40 8.28 1blqA10 ASP 27 HA -0.48 -0.07 0.43 -0.75 4.63 3.76 1blqA10 ASP 27 HB2 -0.14 0.03 0.10 -0.04 2.71 2.66 1blqA10 ASP 27 HB3 -0.17 0.09 -0.04 -0.04 2.70 2.53 1blqA10 MET 28 H -0.42 0.27 -0.52 -0.55 8.47 7.25 1blqA10 MET 28 HA -0.20 0.01 0.32 -0.75 4.52 3.89 1blqA10 MET 28 HB2 -0.61 0.08 0.17 -0.04 2.15 1.74 1blqA10 MET 28 HB3 -0.35 -0.04 -0.02 -0.04 2.03 1.57 1blqA10 MET 28 HG2 -0.18 -0.01 0.03 -0.04 2.63 2.43 1blqA10 MET 28 HG3 -0.17 -0.04 0.00 -0.04 2.56 2.31 1blqA10 MET 28 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 1blqA10 PHE 29 H -0.59 0.32 -0.63 -0.55 8.34 6.88 1blqA10 PHE 29 HA -0.02 0.10 0.63 -0.75 4.62 4.57 1blqA10 PHE 29 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 1blqA10 PHE 29 HB3 0.01 -0.14 -0.03 -0.04 3.06 2.86 1blqA10 PHE 29 HD2 0.18 -0.06 -0.06 -0.04 7.28 7.31 1blqA10 PHE 29 HE2 0.21 -0.07 -0.15 -0.04 7.38 7.32 1blqA10 PHE 29 HZ 0.09 -0.05 -0.06 -0.04 7.32 7.26 1blqA10 ASP 30 H -0.16 0.36 0.06 -0.55 8.40 8.12 1blqA10 ASP 30 HA -0.02 -0.02 0.58 -0.75 4.63 4.42 1blqA10 ASP 30 HB2 -0.20 -0.04 0.11 -0.04 2.71 2.54 1blqA10 ASP 30 HB3 -0.38 0.14 0.21 -0.04 2.70 2.64 1blqA10 ALA 31 H -0.02 0.08 0.33 -0.55 8.40 8.25 1blqA10 ALA 31 HA -0.05 0.29 0.91 -0.75 4.34 4.73 1blqA10 ALA 31 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 1blqA10 ASP 32 H -0.02 -0.04 0.13 -0.55 8.40 7.93 1blqA10 ASP 32 HA -0.01 0.28 0.76 -0.75 4.63 4.91 1blqA10 ASP 32 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 1blqA10 ASP 32 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 1blqA10 GLY 33 H -0.04 0.10 -0.46 -0.55 8.43 7.49 1blqA10 GLY 33 HA2 -0.04 0.03 0.21 -0.51 4.01 3.71 1blqA10 GLY 33 HA3 -0.02 0.13 0.32 -0.51 4.01 3.94 1blqA10 GLY 34 H -0.02 -0.16 -0.22 -0.55 8.43 7.49 1blqA10 GLY 34 HA2 0.02 0.29 0.81 -0.51 4.01 4.62 1blqA10 GLY 34 HA3 0.02 -0.01 0.15 -0.51 4.01 3.67 1blqA10 GLY 35 H -0.01 -0.13 0.05 -0.55 8.43 7.80 1blqA10 GLY 35 HA2 0.02 0.01 0.28 -0.51 4.01 3.82 1blqA10 GLY 35 HA3 0.12 0.19 0.61 -0.51 4.01 4.42 1blqA10 ASP 36 H 0.05 0.07 0.11 -0.55 8.40 8.08 1blqA10 ASP 36 HA 0.37 0.04 0.39 -0.75 4.63 4.68 1blqA10 ASP 36 HB2 0.11 -0.04 -0.50 -0.04 2.71 2.23 1blqA10 ASP 36 HB3 0.11 0.01 -0.24 -0.04 2.70 2.54 1blqA10 ILE 37 H 0.20 0.59 0.23 -0.55 8.25 8.72 1blqA10 ILE 37 HA 0.08 0.11 0.93 -0.75 4.18 4.55 1blqA10 ILE 37 HB 0.02 0.01 0.05 -0.04 1.89 1.94 1blqA10 ILE 37 HG12 0.32 -0.01 -0.22 -0.04 1.49 1.53 1blqA10 ILE 37 HG13 0.42 -0.01 -0.00 -0.04 1.21 1.58 1blqA10 ILE 37 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1blqA10 ILE 37 HD13 0.29 0.03 -0.05 -0.04 0.88 1.11 1blqA10 SER 38 H 0.02 0.06 0.18 -0.55 8.46 8.17 1blqA10 SER 38 HA 0.01 0.35 0.94 -0.75 4.49 5.04 1blqA10 SER 38 HB2 0.01 -0.15 0.17 -0.04 3.95 3.94 1blqA10 SER 38 HB3 0.00 0.03 0.24 -0.04 3.93 4.16 1blqA10 THR 39 H -0.01 0.36 0.24 -0.55 8.28 8.33 1blqA10 THR 39 HA -0.04 0.09 0.40 -0.75 4.39 4.09 1blqA10 THR 39 HB -0.02 0.01 0.13 -0.04 4.32 4.40 1blqA10 THR 39 HG23 -0.02 0.04 0.03 -0.04 1.22 1.22 1blqA10 LYS 40 H -0.01 -0.03 -0.48 -0.55 8.42 7.34 1blqA10 LYS 40 HA -0.01 0.21 0.63 -0.75 4.32 4.40 1blqA10 LYS 40 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.91 1blqA10 LYS 40 HB3 -0.00 0.08 0.03 -0.04 1.79 1.86 1blqA10 LYS 40 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1blqA10 LYS 40 HG3 -0.00 0.01 0.01 -0.04 1.46 1.45 1blqA10 LYS 40 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1blqA10 LYS 40 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1blqA10 LYS 40 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1blqA10 LYS 40 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1blqA10 GLU 41 H -0.00 0.05 0.09 -0.55 8.60 8.19 1blqA10 GLU 41 HA 0.01 0.13 0.45 -0.75 4.29 4.13 1blqA10 GLU 41 HB2 0.02 0.00 0.19 -0.04 2.09 2.27 1blqA10 GLU 41 HB3 0.03 -0.16 0.15 -0.04 1.99 1.97 1blqA10 GLU 41 HG2 0.12 0.01 0.06 -0.04 2.34 2.49 1blqA10 GLU 41 HG3 0.08 -0.07 0.21 -0.04 2.34 2.52 1blqA10 LEU 42 H -0.04 0.23 -0.47 -0.55 8.37 7.54 1blqA10 LEU 42 HA -0.23 0.09 0.46 -0.75 4.35 3.91 1blqA10 LEU 42 HB2 -0.12 -0.05 -0.04 -0.04 1.64 1.39 1blqA10 LEU 42 HB3 -0.09 0.02 0.06 -0.04 1.64 1.59 1blqA10 LEU 42 HG -0.27 -0.00 0.01 -0.04 1.64 1.34 1blqA10 LEU 42 HD13 -0.20 -0.00 -0.11 -0.04 0.93 0.58 1blqA10 LEU 42 HD23 -0.11 -0.01 -0.26 -0.04 0.89 0.48 1blqA10 GLY 43 H -0.06 0.27 -0.42 -0.55 8.43 7.68 1blqA10 GLY 43 HA2 -0.06 0.08 0.54 -0.51 4.01 4.06 1blqA10 GLY 43 HA3 -0.04 0.09 0.31 -0.51 4.01 3.86 1blqA10 THR 44 H -0.04 0.21 -0.55 -0.55 8.28 7.36 1blqA10 THR 44 HA -0.00 0.08 0.53 -0.75 4.39 4.25 1blqA10 THR 44 HB 0.02 -0.00 0.05 -0.04 4.32 4.34 1blqA10 THR 44 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1blqA10 VAL 45 H -0.05 0.30 -0.22 -0.55 8.24 7.71 1blqA10 VAL 45 HA 0.07 0.09 0.44 -0.75 4.13 3.97 1blqA10 VAL 45 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1blqA10 VAL 45 HG13 -0.31 -0.02 0.09 -0.04 0.97 0.68 1blqA10 VAL 45 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 1blqA10 MET 46 H -0.06 0.19 -0.32 -0.55 8.47 7.73 1blqA10 MET 46 HA -0.00 0.16 0.47 -0.75 4.52 4.39 1blqA10 MET 46 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 1blqA10 MET 46 HB3 -0.02 0.03 -0.08 -0.04 2.03 1.91 1blqA10 MET 46 HG2 -0.02 -0.02 -0.03 -0.04 2.63 2.52 1blqA10 MET 46 HG3 -0.00 0.05 -0.03 -0.04 2.56 2.54 1blqA10 MET 46 HE3 -0.13 0.01 -0.02 -0.04 2.10 1.91 1blqA10 ARG 47 H -0.01 0.10 -0.54 -0.55 8.46 7.46 1blqA10 ARG 47 HA -0.00 0.37 0.24 -0.75 4.34 4.19 1blqA10 ARG 47 HB2 -0.01 0.11 0.19 -0.04 1.90 2.15 1blqA10 ARG 47 HB3 -0.00 -0.03 0.22 -0.04 1.80 1.95 1blqA10 ARG 47 HG2 0.00 -0.02 -0.23 -0.04 1.67 1.38 1blqA10 ARG 47 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.56 1blqA10 ARG 47 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.08 1blqA10 ARG 47 HD3 0.01 0.07 -0.13 -0.04 3.22 3.12 1blqA10 MET 48 H 0.01 0.37 -0.25 -0.55 8.47 8.06 1blqA10 MET 48 HA 0.01 0.10 0.53 -0.75 4.52 4.41 1blqA10 MET 48 HB2 0.02 -0.03 0.03 -0.04 2.15 2.12 1blqA10 MET 48 HB3 0.02 -0.02 0.06 -0.04 2.03 2.04 1blqA10 MET 48 HG2 0.03 -0.03 0.02 -0.04 2.63 2.61 1blqA10 MET 48 HG3 0.03 -0.01 0.08 -0.04 2.56 2.61 1blqA10 MET 48 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.03 1blqA10 LEU 49 H 0.02 0.22 -0.34 -0.55 8.37 7.73 1blqA10 LEU 49 HA 0.02 0.10 0.59 -0.75 4.35 4.30 1blqA10 LEU 49 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1blqA10 LEU 49 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 1blqA10 LEU 49 HG 0.03 0.01 0.15 -0.04 1.64 1.78 1blqA10 LEU 49 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1blqA10 LEU 49 HD23 0.04 -0.01 0.05 -0.04 0.89 0.92 1blqA10 GLY 50 H 0.01 0.11 -1.15 -0.55 8.43 6.85 1blqA10 GLY 50 HA2 0.01 0.00 0.45 -0.51 4.01 3.96 1blqA10 GLY 50 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 1blqA10 GLN 51 H 0.00 0.26 0.15 -0.55 8.47 8.34 1blqA10 GLN 51 HA 0.00 0.16 0.85 -0.75 4.36 4.61 1blqA10 GLN 51 HB2 -0.00 0.03 -0.18 -0.04 2.15 1.96 1blqA10 GLN 51 HB3 0.00 -0.03 0.07 -0.04 2.02 2.03 1blqA10 GLN 51 HG2 0.00 -0.05 -0.12 -0.04 2.40 2.19 1blqA10 GLN 51 HG3 0.00 -0.03 -0.09 -0.04 2.39 2.23 1blqA10 GLN 51 HE21 0.01 -0.03 -0.11 -0.04 6.97 6.80 1blqA10 GLN 51 HE22 0.01 0.03 -0.10 -0.04 7.69 7.58 1blqA10 ASN 52 H -0.00 0.08 0.16 -0.55 8.53 8.22 1blqA10 ASN 52 HA -0.00 0.07 0.54 -0.75 4.76 4.61 1blqA10 ASN 52 HB2 -0.00 -0.06 0.19 -0.04 2.88 2.97 1blqA10 ASN 52 HB3 -0.00 0.05 0.06 -0.04 2.79 2.85 1blqA10 ASN 52 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1blqA10 ASN 52 HD22 0.00 -0.01 0.01 -0.04 7.74 7.69 1blqA10 PRO 53 HA -0.01 0.13 0.56 -0.51 4.44 4.61 1blqA10 PRO 53 HB2 -0.02 -0.07 0.11 -0.04 2.28 2.26 1blqA10 PRO 53 HB3 -0.02 0.07 0.06 -0.04 2.02 2.10 1blqA10 PRO 53 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 1blqA10 PRO 53 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 1blqA10 PRO 53 HD2 -0.01 0.00 0.19 -0.04 3.68 3.83 1blqA10 PRO 53 HD3 -0.01 0.27 0.38 -0.04 3.65 4.25 1blqA10 THR 54 H -0.01 0.08 0.19 -0.55 8.28 7.99 1blqA10 THR 54 HA -0.01 0.30 0.88 -0.75 4.39 4.81 1blqA10 THR 54 HB -0.01 -0.23 0.10 -0.04 4.32 4.14 1blqA10 THR 54 HG23 -0.01 0.00 0.11 -0.04 1.22 1.29 1blqA10 LYS 55 H -0.01 0.24 0.18 -0.55 8.42 8.28 1blqA10 LYS 55 HA -0.01 0.15 0.42 -0.75 4.32 4.12 1blqA10 LYS 55 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1blqA10 LYS 55 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.84 1blqA10 LYS 55 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 1blqA10 LYS 55 HG3 -0.01 0.00 -0.14 -0.04 1.46 1.28 1blqA10 LYS 55 HD2 -0.01 -0.04 0.11 -0.04 1.69 1.70 1blqA10 LYS 55 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1blqA10 LYS 55 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1blqA10 LYS 55 HE3 -0.01 -0.10 -0.06 -0.04 2.99 2.78 1blqA10 GLU 56 H -0.01 0.08 -0.16 -0.55 8.60 7.97 1blqA10 GLU 56 HA -0.01 0.18 0.66 -0.75 4.29 4.36 1blqA10 GLU 56 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1blqA10 GLU 56 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1blqA10 GLU 56 HG2 -0.01 -0.16 0.02 -0.04 2.34 2.15 1blqA10 GLU 56 HG3 -0.01 0.06 -0.27 -0.04 2.34 2.08 1blqA10 GLU 57 H -0.01 0.06 -0.47 -0.55 8.60 7.63 1blqA10 GLU 57 HA -0.01 0.12 0.43 -0.75 4.29 4.07 1blqA10 GLU 57 HB2 -0.01 -0.07 0.22 -0.04 2.09 2.19 1blqA10 GLU 57 HB3 -0.02 0.14 0.21 -0.04 1.99 2.28 1blqA10 GLU 57 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1blqA10 GLU 57 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 1blqA10 LEU 58 H -0.02 0.38 -0.16 -0.55 8.37 8.02 1blqA10 LEU 58 HA -0.04 0.11 0.43 -0.75 4.35 4.09 1blqA10 LEU 58 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 1blqA10 LEU 58 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 1blqA10 LEU 58 HG -0.05 0.01 0.02 -0.04 1.64 1.58 1blqA10 LEU 58 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1blqA10 LEU 58 HD23 -0.03 -0.03 0.08 -0.04 0.89 0.87 1blqA10 ASP 59 H -0.02 0.15 -0.69 -0.55 8.40 7.29 1blqA10 ASP 59 HA -0.02 0.00 0.43 -0.75 4.63 4.29 1blqA10 ASP 59 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 1blqA10 ASP 59 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 1blqA10 ALA 60 H -0.01 0.38 -0.39 -0.55 8.40 7.83 1blqA10 ALA 60 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1blqA10 ALA 60 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1blqA10 ILE 61 H -0.02 0.25 -0.42 -0.55 8.25 7.51 1blqA10 ILE 61 HA -0.01 0.14 0.61 -0.75 4.18 4.17 1blqA10 ILE 61 HB -0.04 0.03 -0.04 -0.04 1.89 1.80 1blqA10 ILE 61 HG12 -0.02 0.05 -0.04 -0.04 1.49 1.44 1blqA10 ILE 61 HG13 -0.02 -0.08 -0.09 -0.04 1.21 0.98 1blqA10 ILE 61 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.83 1blqA10 ILE 61 HD13 -0.04 0.10 0.07 -0.04 0.88 0.97 1blqA10 ILE 62 H -0.02 0.41 -0.10 -0.55 8.25 7.99 1blqA10 ILE 62 HA -0.02 -0.09 0.29 -0.75 4.18 3.60 1blqA10 ILE 62 HB -0.01 0.12 0.18 -0.04 1.89 2.13 1blqA10 ILE 62 HG12 -0.03 0.34 -0.05 -0.04 1.49 1.71 1blqA10 ILE 62 HG13 -0.02 -0.02 -0.11 -0.04 1.21 1.02 1blqA10 ILE 62 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1blqA10 ILE 62 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 1blqA10 GLU 63 H -0.01 0.38 -0.52 -0.55 8.60 7.91 1blqA10 GLU 63 HA -0.00 0.21 0.36 -0.75 4.29 4.10 1blqA10 GLU 63 HB2 -0.01 0.10 0.04 -0.04 2.09 2.18 1blqA10 GLU 63 HB3 -0.00 0.01 -0.13 -0.04 1.99 1.83 1blqA10 GLU 63 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1blqA10 GLU 63 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.22 1blqA10 GLU 64 H -0.01 0.16 -0.36 -0.55 8.60 7.85 1blqA10 GLU 64 HA -0.00 0.04 0.36 -0.75 4.29 3.93 1blqA10 GLU 64 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1blqA10 GLU 64 HB3 -0.00 0.04 0.15 -0.04 1.99 2.13 1blqA10 GLU 64 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1blqA10 GLU 64 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.18 1blqA10 VAL 65 H -0.00 0.18 -0.98 -0.55 8.24 6.89 1blqA10 VAL 65 HA 0.00 0.15 0.76 -0.75 4.13 4.28 1blqA10 VAL 65 HB 0.00 -0.14 -0.03 -0.04 2.12 1.92 1blqA10 VAL 65 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.82 1blqA10 VAL 65 HG23 0.01 0.10 -0.39 -0.04 0.95 0.62 1blqA10 ASP 66 H -0.00 0.14 0.08 -0.55 8.40 8.07 1blqA10 ASP 66 HA 0.01 -0.09 0.51 -0.75 4.63 4.30 1blqA10 ASP 66 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 1blqA10 ASP 66 HB3 -0.00 0.17 0.24 -0.04 2.70 3.08 1blqA10 GLU 67 H 0.00 0.31 0.37 -0.55 8.60 8.73 1blqA10 GLU 67 HA -0.00 0.19 0.53 -0.75 4.29 4.25 1blqA10 GLU 67 HB2 -0.00 0.12 0.04 -0.04 2.09 2.22 1blqA10 GLU 67 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1blqA10 GLU 67 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1blqA10 GLU 67 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.39 1blqA10 ASP 68 H 0.00 -0.01 -0.01 -0.55 8.40 7.84 1blqA10 ASP 68 HA 0.01 0.10 0.39 -0.75 4.63 4.37 1blqA10 ASP 68 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 1blqA10 ASP 68 HB3 0.01 -0.30 0.19 -0.04 2.70 2.57 1blqA10 GLY 69 H 0.01 -0.11 -0.06 -0.55 8.43 7.72 1blqA10 GLY 69 HA2 0.00 0.11 0.20 -0.51 4.01 3.82 1blqA10 GLY 69 HA3 0.00 0.24 0.67 -0.51 4.01 4.41 1blqA10 SER 70 H 0.01 -0.01 0.09 -0.55 8.46 8.01 1blqA10 SER 70 HA 0.01 0.12 0.34 -0.75 4.49 4.21 1blqA10 SER 70 HB2 0.02 -0.07 0.15 -0.04 3.95 4.01 1blqA10 SER 70 HB3 0.02 0.01 -0.07 -0.04 3.93 3.85 1blqA10 GLY 71 H 0.01 -0.06 -0.60 -0.55 8.43 7.23 1blqA10 GLY 71 HA2 -0.00 0.04 0.23 -0.51 4.01 3.76 1blqA10 GLY 71 HA3 0.00 0.12 0.50 -0.51 4.01 4.12 1blqA10 THR 72 H 0.01 0.07 -0.06 -0.55 8.28 7.75 1blqA10 THR 72 HA 0.01 0.11 0.63 -0.75 4.39 4.39 1blqA10 THR 72 HB 0.03 -0.06 -0.02 -0.04 4.32 4.22 1blqA10 THR 72 HG23 0.03 0.01 -0.47 -0.04 1.22 0.75 1blqA10 ILE 73 H 0.04 0.47 0.27 -0.55 8.25 8.48 1blqA10 ILE 73 HA 0.05 0.12 0.93 -0.75 4.18 4.52 1blqA10 ILE 73 HB 0.01 0.08 0.01 -0.04 1.89 1.94 1blqA10 ILE 73 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 1blqA10 ILE 73 HG13 0.00 -0.10 -0.85 -0.04 1.21 0.23 1blqA10 ILE 73 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 1blqA10 ILE 73 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.67 1blqA10 ASP 74 H 0.07 0.06 0.13 -0.55 8.40 8.10 1blqA10 ASP 74 HA 0.30 0.17 0.65 -0.75 4.63 4.99 1blqA10 ASP 74 HB2 0.17 0.02 0.26 -0.04 2.71 3.12 1blqA10 ASP 74 HB3 0.13 0.14 0.17 -0.04 2.70 3.10 1blqA10 PHE 75 H -0.20 0.18 0.15 -0.55 8.34 7.92 1blqA10 PHE 75 HA -0.19 0.24 0.66 -0.75 4.62 4.57 1blqA10 PHE 75 HB2 -0.82 0.09 0.07 -0.04 3.15 2.44 1blqA10 PHE 75 HB3 -3.10 -0.01 0.08 -0.04 3.06 -0.00 1blqA10 PHE 75 HD2 -0.17 -0.04 -0.00 -0.04 7.28 7.02 1blqA10 PHE 75 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.27 1blqA10 PHE 75 HZ -0.04 0.03 -0.05 -0.04 7.32 7.22 1blqA10 GLU 76 H -0.27 0.01 0.00 -0.55 8.60 7.79 1blqA10 GLU 76 HA -1.01 0.17 0.43 -0.75 4.29 3.13 1blqA10 GLU 76 HB2 -0.15 -0.13 0.19 -0.04 2.09 1.96 1blqA10 GLU 76 HB3 -0.23 0.09 0.04 -0.04 1.99 1.85 1blqA10 GLU 76 HG2 -0.43 0.08 0.03 -0.04 2.34 1.98 1blqA10 GLU 76 HG3 0.01 -0.07 0.09 -0.04 2.34 2.32 1blqA10 GLU 77 H -0.11 0.06 -0.03 -0.55 8.60 7.97 1blqA10 GLU 77 HA -0.07 0.09 0.31 -0.75 4.29 3.86 1blqA10 GLU 77 HB2 -0.00 -0.17 0.07 -0.04 2.09 1.94 1blqA10 GLU 77 HB3 0.01 0.09 -0.12 -0.04 1.99 1.93 1blqA10 GLU 77 HG2 -0.03 0.06 0.07 -0.04 2.34 2.41 1blqA10 GLU 77 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1blqA10 PHE 78 H 0.06 0.03 -0.77 -0.55 8.34 7.11 1blqA10 PHE 78 HA -0.04 0.01 0.28 -0.75 4.62 4.12 1blqA10 PHE 78 HB2 0.03 0.08 0.03 -0.04 3.15 3.25 1blqA10 PHE 78 HB3 -0.03 0.09 0.06 -0.04 3.06 3.14 1blqA10 PHE 78 HD2 0.20 -0.06 0.03 -0.04 7.28 7.41 1blqA10 PHE 78 HE2 0.26 0.03 -0.08 -0.04 7.38 7.55 1blqA10 PHE 78 HZ 0.22 0.06 -0.06 -0.04 7.32 7.50 1blqA10 LEU 79 H -0.29 0.48 -0.13 -0.55 8.37 7.87 1blqA10 LEU 79 HA -0.74 0.00 0.32 -0.75 4.35 3.18 1blqA10 LEU 79 HB2 -0.50 0.16 0.25 -0.04 1.64 1.51 1blqA10 LEU 79 HB3 -0.35 -0.07 -0.09 -0.04 1.64 1.09 1blqA10 LEU 79 HG -0.76 -0.00 0.04 -0.04 1.64 0.88 1blqA10 LEU 79 HD13 -0.52 -0.02 0.02 -0.04 0.93 0.36 1blqA10 LEU 79 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.49 1blqA10 VAL 80 H -0.15 0.33 -0.48 -0.55 8.24 7.39 1blqA10 VAL 80 HA -0.10 -0.05 0.38 -0.75 4.13 3.61 1blqA10 VAL 80 HB -0.03 0.16 0.16 -0.04 2.12 2.36 1blqA10 VAL 80 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.79 1blqA10 VAL 80 HG23 -0.09 -0.06 -0.06 -0.04 0.95 0.69 1blqA10 MET 81 H 0.03 0.36 -0.02 -0.55 8.47 8.30 1blqA10 MET 81 HA 0.03 -0.03 0.33 -0.75 4.52 4.10 1blqA10 MET 81 HB2 0.10 -0.06 0.07 -0.04 2.15 2.23 1blqA10 MET 81 HB3 0.29 0.15 0.13 -0.04 2.03 2.57 1blqA10 MET 81 HG2 0.16 0.11 -0.33 -0.04 2.63 2.52 1blqA10 MET 81 HG3 0.07 -0.07 0.01 -0.04 2.56 2.54 1blqA10 MET 81 HE3 0.18 -0.00 -0.04 -0.04 2.10 2.19 1blqA10 MET 82 H -0.07 0.33 -0.42 -0.55 8.47 7.76 1blqA10 MET 82 HA 0.02 0.14 0.35 -0.75 4.52 4.27 1blqA10 MET 82 HB2 -0.30 0.12 0.11 -0.04 2.15 2.04 1blqA10 MET 82 HB3 -0.12 -0.05 -0.03 -0.04 2.03 1.80 1blqA10 MET 82 HG2 0.02 -0.02 -0.04 -0.04 2.63 2.55 1blqA10 MET 82 HG3 -0.73 -0.04 -0.06 -0.04 2.56 1.69 1blqA10 MET 82 HE3 0.10 0.03 0.04 -0.04 2.10 2.23 1blqA10 VAL 83 H -0.10 0.46 -0.05 -0.55 8.24 8.00 1blqA10 VAL 83 HA 0.00 -0.03 0.32 -0.75 4.13 3.67 1blqA10 VAL 83 HB -0.05 0.06 0.14 -0.04 2.12 2.22 1blqA10 VAL 83 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1blqA10 VAL 83 HG23 -0.03 -0.05 0.05 -0.04 0.95 0.89 1blqA10 ARG 84 H -0.02 0.33 -0.90 -0.55 8.46 7.31 1blqA10 ARG 84 HA -0.02 0.03 0.62 -0.75 4.34 4.22 1blqA10 ARG 84 HB2 0.00 0.18 0.20 -0.04 1.90 2.24 1blqA10 ARG 84 HB3 -0.00 -0.08 0.07 -0.04 1.80 1.74 1blqA10 ARG 84 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.49 1blqA10 ARG 84 HG3 -0.02 0.04 -0.15 -0.04 1.67 1.50 1blqA10 ARG 84 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1blqA10 ARG 84 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1blqA10 GLN 85 H 0.01 0.28 0.11 -0.55 8.47 8.32 1blqA10 GLN 85 HA 0.00 -0.03 0.60 -0.75 4.36 4.19 1blqA10 GLN 85 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 1blqA10 GLN 85 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.95 1blqA10 GLN 85 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1blqA10 GLN 85 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.34 1blqA10 GLN 85 HE21 0.00 -0.07 -0.06 -0.04 6.97 6.81 1blqA10 GLN 85 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1blqA10 MET 86 H 0.01 0.16 0.13 -0.55 8.47 8.21 1blqA10 MET 86 HA 0.03 0.30 0.59 -0.75 4.52 4.69 1blqA10 MET 86 HB2 0.01 -0.22 0.20 -0.04 2.15 2.10 1blqA10 MET 86 HB3 0.04 -0.02 0.01 -0.04 2.03 2.01 1blqA10 MET 86 HG2 0.01 0.40 -0.26 -0.04 2.63 2.74 1blqA10 MET 86 HG3 -0.01 0.05 -0.01 -0.04 2.56 2.55 1blqA10 MET 86 HE3 0.06 -0.01 -0.18 -0.04 2.10 1.93 1blqA10 LYS 87 H 0.01 0.15 0.11 -0.55 8.42 8.14 1blqA10 LYS 87 HA 0.03 0.07 0.40 -0.75 4.32 4.06 1blqA10 LYS 87 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 1blqA10 LYS 87 HB3 0.01 0.01 0.12 -0.04 1.79 1.90 1blqA10 LYS 87 HG2 0.01 -0.07 0.08 -0.04 1.46 1.43 1blqA10 LYS 87 HG3 0.01 0.09 -0.32 -0.04 1.46 1.20 1blqA10 LYS 87 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1blqA10 LYS 87 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1blqA10 LYS 87 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1blqA10 LYS 87 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1blqA10 GLU 88 H 0.02 0.00 -0.40 -0.55 8.60 7.67 1blqA10 GLU 88 HA 0.01 0.02 0.27 -0.75 4.29 3.85 1blqA10 GLU 88 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1blqA10 GLU 88 HB3 0.02 0.08 -0.17 -0.04 1.99 1.88 1blqA10 GLU 88 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 1blqA10 GLU 88 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1blqA10 ASP 89 H 0.03 0.27 -1.10 -0.55 8.40 7.06 1blqA10 ASP 89 HA 0.04 -0.02 0.29 -0.75 4.63 4.18 1blqA10 ASP 89 HB2 0.04 -0.05 0.07 -0.04 2.71 2.73 1blqA10 ASP 89 HB3 0.03 0.23 0.11 -0.04 2.70 3.03 1blqA10 ALA 90 H 0.05 0.09 0.01 -0.55 8.40 8.00 1blqA10 ALA 90 HA 0.09 0.25 0.78 -0.75 4.34 4.70 1blqA10 ALA 90 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43