============================================================================= 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 2.201 -15.574 0.160 -99.200 -91.000 PHE 22 1.000 2.540 -8.247 5.958 -99.200 -91.000 PHE 26 1.000 0.242 -2.033 6.046 -99.200 -91.000 PHE 29 1.000 6.070 0.750 6.559 -99.200 -91.000 PHE 75 1.000 -5.897 -4.053 7.364 -99.200 -91.000 PHE 78 1.000 1.729 -0.347 1.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blqA12 ALA 1 HA 0.00 -0.03 0.15 -0.75 4.34 3.72 1blqA12 ALA 1 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 1blqA12 SER 2 H 0.01 -0.19 0.04 -0.55 8.46 7.77 1blqA12 SER 2 HA 0.01 0.18 0.43 -0.75 4.49 4.35 1blqA12 SER 2 HB2 0.01 0.30 0.23 -0.04 3.95 4.44 1blqA12 SER 2 HB3 0.01 -0.16 -0.21 -0.04 3.93 3.52 1blqA12 MET 3 H 0.01 0.07 0.14 -0.55 8.47 8.14 1blqA12 MET 3 HA 0.01 0.17 0.96 -0.75 4.52 4.90 1blqA12 MET 3 HB2 0.01 0.05 -0.04 -0.04 2.15 2.13 1blqA12 MET 3 HB3 0.01 0.03 0.06 -0.04 2.03 2.09 1blqA12 MET 3 HG2 0.01 0.02 -0.03 -0.04 2.63 2.59 1blqA12 MET 3 HG3 0.01 0.04 0.15 -0.04 2.56 2.72 1blqA12 MET 3 HE3 0.03 0.02 0.09 -0.04 2.10 2.19 1blqA12 THR 4 H 0.01 0.15 0.16 -0.55 8.28 8.05 1blqA12 THR 4 HA 0.00 0.12 0.34 -0.75 4.39 4.10 1blqA12 THR 4 HB 0.00 0.06 0.15 -0.04 4.32 4.49 1blqA12 THR 4 HG23 0.00 -0.04 0.09 -0.04 1.22 1.23 1blqA12 ASP 5 H 0.00 -0.12 -0.27 -0.55 8.40 7.47 1blqA12 ASP 5 HA 0.00 0.23 0.71 -0.75 4.63 4.81 1blqA12 ASP 5 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 1blqA12 ASP 5 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 1blqA12 GLN 6 H 0.01 -0.12 -0.11 -0.55 8.47 7.69 1blqA12 GLN 6 HA 0.01 0.11 0.35 -0.75 4.36 4.07 1blqA12 GLN 6 HB2 0.01 -0.23 -0.09 -0.04 2.15 1.80 1blqA12 GLN 6 HB3 0.01 0.15 -0.02 -0.04 2.02 2.12 1blqA12 GLN 6 HG2 0.01 0.02 0.03 -0.04 2.40 2.41 1blqA12 GLN 6 HG3 0.01 -0.00 -0.02 -0.04 2.39 2.33 1blqA12 GLN 6 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 1blqA12 GLN 6 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1blqA12 GLN 7 H 0.01 0.01 -0.02 -0.55 8.47 7.93 1blqA12 GLN 7 HA 0.01 0.03 0.41 -0.75 4.36 4.05 1blqA12 GLN 7 HB2 0.01 0.01 0.16 -0.04 2.15 2.29 1blqA12 GLN 7 HB3 0.00 -0.08 0.13 -0.04 2.02 2.03 1blqA12 GLN 7 HG2 -0.02 -0.04 -0.10 -0.04 2.40 2.21 1blqA12 GLN 7 HG3 -0.01 -0.04 -0.08 -0.04 2.39 2.22 1blqA12 GLN 7 HE21 0.00 -0.23 -0.42 -0.04 6.97 6.29 1blqA12 GLN 7 HE22 -0.00 0.00 -0.28 -0.04 7.69 7.37 1blqA12 ALA 8 H 0.00 0.32 -0.72 -0.55 8.40 7.46 1blqA12 ALA 8 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1blqA12 ALA 8 HB3 -0.00 -0.00 0.18 -0.04 1.41 1.55 1blqA12 GLU 9 H 0.00 0.52 -0.24 -0.55 8.60 8.34 1blqA12 GLU 9 HA 0.01 -0.00 0.44 -0.75 4.29 3.99 1blqA12 GLU 9 HB2 0.01 0.21 0.18 -0.04 2.09 2.45 1blqA12 GLU 9 HB3 0.01 -0.03 0.00 -0.04 1.99 1.93 1blqA12 GLU 9 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 1blqA12 GLU 9 HG3 0.00 0.07 0.06 -0.04 2.34 2.43 1blqA12 ALA 10 H 0.01 0.31 -0.25 -0.55 8.40 7.93 1blqA12 ALA 10 HA 0.04 0.04 0.41 -0.75 4.34 4.08 1blqA12 ALA 10 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1blqA12 ARG 11 H -0.01 0.50 -0.24 -0.55 8.46 8.16 1blqA12 ARG 11 HA -0.08 0.06 0.51 -0.75 4.34 4.07 1blqA12 ARG 11 HB2 -0.04 0.04 0.05 -0.04 1.90 1.91 1blqA12 ARG 11 HB3 -0.04 0.01 -0.07 -0.04 1.80 1.65 1blqA12 ARG 11 HG2 -0.09 -0.01 0.03 -0.04 1.67 1.56 1blqA12 ARG 11 HG3 -0.13 0.01 0.04 -0.04 1.67 1.55 1blqA12 ARG 11 HD2 -0.14 -0.06 -0.01 -0.04 3.22 2.96 1blqA12 ARG 11 HD3 -0.07 0.01 -0.07 -0.04 3.22 3.06 1blqA12 ALA 12 H 0.01 0.28 -0.53 -0.55 8.40 7.60 1blqA12 ALA 12 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 1blqA12 ALA 12 HB3 0.04 0.05 0.12 -0.04 1.41 1.57 1blqA12 PHE 13 H 0.15 0.31 -0.06 -0.55 8.34 8.19 1blqA12 PHE 13 HA -0.04 0.01 0.38 -0.75 4.62 4.22 1blqA12 PHE 13 HB2 -0.02 -0.00 0.11 -0.04 3.15 3.19 1blqA12 PHE 13 HB3 -0.03 0.08 0.05 -0.04 3.06 3.12 1blqA12 PHE 13 HD2 -0.02 0.03 0.01 -0.04 7.28 7.26 1blqA12 PHE 13 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1blqA12 PHE 13 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1blqA12 LEU 14 H -0.05 0.20 -0.64 -0.55 8.37 7.34 1blqA12 LEU 14 HA -0.47 0.01 0.63 -0.75 4.35 3.77 1blqA12 LEU 14 HB2 -0.18 0.04 0.21 -0.04 1.64 1.66 1blqA12 LEU 14 HB3 -0.35 -0.13 0.06 -0.04 1.64 1.18 1blqA12 LEU 14 HG -0.04 0.06 -0.01 -0.04 1.64 1.61 1blqA12 LEU 14 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 1blqA12 LEU 14 HD23 -0.34 -0.00 -0.10 -0.04 0.89 0.40 1blqA12 SER 15 H -0.29 0.35 0.02 -0.55 8.46 7.99 1blqA12 SER 15 HA -0.11 0.21 0.35 -0.75 4.49 4.19 1blqA12 SER 15 HB2 -0.12 0.19 0.17 -0.04 3.95 4.15 1blqA12 SER 15 HB3 -0.15 -0.12 0.13 -0.04 3.93 3.75 1blqA12 GLU 16 H -0.07 0.20 0.21 -0.55 8.60 8.39 1blqA12 GLU 16 HA -0.07 0.12 0.47 -0.75 4.29 4.05 1blqA12 GLU 16 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 1blqA12 GLU 16 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 1blqA12 GLU 16 HG2 -0.02 -0.02 0.16 -0.04 2.34 2.42 1blqA12 GLU 16 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 1blqA12 GLU 17 H -0.10 0.02 -0.53 -0.55 8.60 7.44 1blqA12 GLU 17 HA -0.06 0.16 0.63 -0.75 4.29 4.27 1blqA12 GLU 17 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 1blqA12 GLU 17 HB3 -0.09 0.02 -0.01 -0.04 1.99 1.87 1blqA12 GLU 17 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.29 1blqA12 GLU 17 HG3 -0.03 0.02 0.03 -0.04 2.34 2.31 1blqA12 MET 18 H -0.20 0.22 -0.31 -0.55 8.47 7.64 1blqA12 MET 18 HA -0.27 0.11 0.51 -0.75 4.52 4.12 1blqA12 MET 18 HB2 -0.36 -0.03 0.09 -0.04 2.15 1.81 1blqA12 MET 18 HB3 -0.59 0.05 -0.06 -0.04 2.03 1.39 1blqA12 MET 18 HG2 -0.43 0.01 0.04 -0.04 2.63 2.20 1blqA12 MET 18 HG3 -0.28 -0.03 0.02 -0.04 2.56 2.23 1blqA12 MET 18 HE3 -0.47 -0.01 0.01 -0.04 2.10 1.59 1blqA12 ILE 19 H -0.26 0.44 -0.16 -0.55 8.25 7.72 1blqA12 ILE 19 HA -0.37 0.08 0.46 -0.75 4.18 3.60 1blqA12 ILE 19 HB -0.08 -0.00 0.05 -0.04 1.89 1.82 1blqA12 ILE 19 HG12 -0.30 -0.03 0.03 -0.04 1.49 1.15 1blqA12 ILE 19 HG13 -0.32 -0.08 0.01 -0.04 1.21 0.78 1blqA12 ILE 19 HG23 -0.27 -0.01 -0.08 -0.04 0.93 0.53 1blqA12 ILE 19 HD13 -0.14 0.06 0.01 -0.04 0.88 0.76 1blqA12 ALA 20 H -0.05 0.31 -0.24 -0.55 8.40 7.87 1blqA12 ALA 20 HA 0.06 0.02 0.32 -0.75 4.34 3.99 1blqA12 ALA 20 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1blqA12 GLU 21 H -0.00 0.25 -0.65 -0.55 8.60 7.65 1blqA12 GLU 21 HA 0.09 0.06 0.47 -0.75 4.29 4.15 1blqA12 GLU 21 HB2 0.08 0.16 0.12 -0.04 2.09 2.41 1blqA12 GLU 21 HB3 0.18 -0.06 0.02 -0.04 1.99 2.09 1blqA12 GLU 21 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.25 1blqA12 GLU 21 HG3 0.01 0.10 0.07 -0.04 2.34 2.48 1blqA12 PHE 22 H 0.24 0.37 -0.22 -0.55 8.34 8.16 1blqA12 PHE 22 HA 0.16 -0.02 0.48 -0.75 4.62 4.48 1blqA12 PHE 22 HB2 -0.05 0.12 0.22 -0.04 3.15 3.41 1blqA12 PHE 22 HB3 0.09 -0.09 0.06 -0.04 3.06 3.09 1blqA12 PHE 22 HD2 0.05 -0.09 -0.09 -0.04 7.28 7.11 1blqA12 PHE 22 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1blqA12 PHE 22 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 1blqA12 LYS 23 H 0.20 0.44 -0.61 -0.55 8.42 7.89 1blqA12 LYS 23 HA 0.17 -0.03 0.33 -0.75 4.32 4.03 1blqA12 LYS 23 HB2 0.10 0.02 0.09 -0.04 1.87 2.04 1blqA12 LYS 23 HB3 0.06 0.09 -0.00 -0.04 1.79 1.90 1blqA12 LYS 23 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1blqA12 LYS 23 HG3 -0.00 -0.04 0.12 -0.04 1.46 1.50 1blqA12 LYS 23 HD2 -0.55 -0.08 0.00 -0.04 1.69 1.02 1blqA12 LYS 23 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 1blqA12 LYS 23 HE2 -0.22 -0.03 -0.00 -0.04 2.99 2.69 1blqA12 LYS 23 HE3 -0.11 0.04 0.01 -0.04 2.99 2.89 1blqA12 ALA 24 H 0.17 0.36 -0.74 -0.55 8.40 7.65 1blqA12 ALA 24 HA 0.07 0.15 0.66 -0.75 4.34 4.46 1blqA12 ALA 24 HB3 0.05 0.07 0.10 -0.04 1.41 1.59 1blqA12 ALA 25 H 0.09 0.25 0.10 -0.55 8.40 8.29 1blqA12 ALA 25 HA -0.16 0.06 0.42 -0.75 4.34 3.91 1blqA12 ALA 25 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 1blqA12 PHE 26 H 0.40 0.47 -0.39 -0.55 8.34 8.27 1blqA12 PHE 26 HA 0.48 -0.00 0.29 -0.75 4.62 4.63 1blqA12 PHE 26 HB2 0.21 0.24 0.03 -0.04 3.15 3.59 1blqA12 PHE 26 HB3 0.23 -0.10 -0.17 -0.04 3.06 2.98 1blqA12 PHE 26 HD2 0.24 0.06 -0.05 -0.04 7.28 7.49 1blqA12 PHE 26 HE2 0.22 0.03 -0.03 -0.04 7.38 7.57 1blqA12 PHE 26 HZ -0.30 -0.01 -0.14 -0.04 7.32 6.83 1blqA12 ASP 27 H 0.16 0.43 -0.66 -0.55 8.40 7.78 1blqA12 ASP 27 HA 0.12 -0.24 0.37 -0.75 4.63 4.13 1blqA12 ASP 27 HB2 0.08 0.10 0.04 -0.04 2.71 2.88 1blqA12 ASP 27 HB3 0.04 0.17 0.10 -0.04 2.70 2.97 1blqA12 MET 28 H -0.08 0.23 -0.15 -0.55 8.47 7.93 1blqA12 MET 28 HA -0.08 0.02 0.32 -0.75 4.52 4.03 1blqA12 MET 28 HB2 -0.20 -0.04 0.14 -0.04 2.15 2.01 1blqA12 MET 28 HB3 -0.52 0.03 0.07 -0.04 2.03 1.57 1blqA12 MET 28 HG2 -0.14 0.05 0.03 -0.04 2.63 2.53 1blqA12 MET 28 HG3 -0.11 -0.04 0.04 -0.04 2.56 2.41 1blqA12 MET 28 HE3 -0.12 -0.01 0.00 -0.04 2.10 1.93 1blqA12 PHE 29 H -0.30 0.31 -0.35 -0.55 8.34 7.45 1blqA12 PHE 29 HA -0.03 0.00 0.38 -0.75 4.62 4.22 1blqA12 PHE 29 HB2 -0.06 0.03 0.10 -0.04 3.15 3.18 1blqA12 PHE 29 HB3 -0.05 -0.08 0.00 -0.04 3.06 2.89 1blqA12 PHE 29 HD2 -0.20 -0.02 -0.03 -0.04 7.28 6.99 1blqA12 PHE 29 HE2 -0.19 -0.02 -0.09 -0.04 7.38 7.04 1blqA12 PHE 29 HZ -0.12 -0.01 -0.04 -0.04 7.32 7.11 1blqA12 ASP 30 H 0.21 0.17 -0.08 -0.55 8.40 8.15 1blqA12 ASP 30 HA 0.08 -0.00 0.43 -0.75 4.63 4.38 1blqA12 ASP 30 HB2 0.13 0.02 0.11 -0.04 2.71 2.93 1blqA12 ASP 30 HB3 0.10 -0.16 0.28 -0.04 2.70 2.87 1blqA12 ALA 31 H 0.05 -0.28 0.20 -0.55 8.40 7.82 1blqA12 ALA 31 HA 0.03 0.22 0.40 -0.75 4.34 4.24 1blqA12 ALA 31 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 1blqA12 ASP 32 H 0.03 0.13 0.18 -0.55 8.40 8.19 1blqA12 ASP 32 HA 0.02 0.17 0.45 -0.75 4.63 4.51 1blqA12 ASP 32 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 1blqA12 ASP 32 HB3 0.02 0.00 0.00 -0.04 2.70 2.69 1blqA12 GLY 33 H 0.04 -0.38 -0.42 -0.55 8.43 7.12 1blqA12 GLY 33 HA2 0.02 0.26 0.75 -0.51 4.01 4.54 1blqA12 GLY 33 HA3 0.04 -0.05 0.18 -0.51 4.01 3.67 1blqA12 GLY 34 H 0.06 -0.31 0.06 -0.55 8.43 7.70 1blqA12 GLY 34 HA2 0.10 0.11 0.36 -0.51 4.01 4.07 1blqA12 GLY 34 HA3 0.06 0.19 0.42 -0.51 4.01 4.18 1blqA12 GLY 35 H 0.19 0.02 0.04 -0.55 8.43 8.13 1blqA12 GLY 35 HA2 0.37 0.02 0.14 -0.51 4.01 4.02 1blqA12 GLY 35 HA3 0.13 0.23 0.62 -0.51 4.01 4.48 1blqA12 ASP 36 H 0.15 -0.01 0.01 -0.55 8.40 8.00 1blqA12 ASP 36 HA 0.18 0.24 0.92 -0.75 4.63 5.22 1blqA12 ASP 36 HB2 0.08 -0.05 -0.09 -0.04 2.71 2.61 1blqA12 ASP 36 HB3 0.07 0.02 -0.13 -0.04 2.70 2.61 1blqA12 ILE 37 H 0.06 0.48 0.19 -0.55 8.25 8.42 1blqA12 ILE 37 HA 0.01 0.11 0.92 -0.75 4.18 4.47 1blqA12 ILE 37 HB -0.16 -0.02 -0.08 -0.04 1.89 1.58 1blqA12 ILE 37 HG12 -0.05 0.02 -0.03 -0.04 1.49 1.39 1blqA12 ILE 37 HG13 -0.27 0.09 -0.08 -0.04 1.21 0.90 1blqA12 ILE 37 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.64 1blqA12 ILE 37 HD13 0.12 0.04 -0.42 -0.04 0.88 0.58 1blqA12 SER 38 H -0.02 0.07 0.16 -0.55 8.46 8.13 1blqA12 SER 38 HA -0.02 0.30 1.05 -0.75 4.49 5.07 1blqA12 SER 38 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 1blqA12 SER 38 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.97 1blqA12 THR 39 H -0.02 0.51 0.28 -0.55 8.28 8.50 1blqA12 THR 39 HA -0.05 0.07 0.34 -0.75 4.39 3.99 1blqA12 THR 39 HB -0.03 -0.03 0.07 -0.04 4.32 4.30 1blqA12 THR 39 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 1blqA12 LYS 40 H -0.02 0.01 -0.51 -0.55 8.42 7.36 1blqA12 LYS 40 HA -0.02 0.17 0.53 -0.75 4.32 4.25 1blqA12 LYS 40 HB2 -0.01 0.06 0.07 -0.04 1.87 1.95 1blqA12 LYS 40 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.78 1blqA12 LYS 40 HG2 -0.00 0.03 -0.30 -0.04 1.46 1.14 1blqA12 LYS 40 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.43 1blqA12 LYS 40 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1blqA12 LYS 40 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1blqA12 LYS 40 HE2 0.00 0.01 -0.05 -0.04 2.99 2.90 1blqA12 LYS 40 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1blqA12 GLU 41 H -0.01 0.05 0.05 -0.55 8.60 8.15 1blqA12 GLU 41 HA -0.01 0.15 0.49 -0.75 4.29 4.16 1blqA12 GLU 41 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1blqA12 GLU 41 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.94 1blqA12 GLU 41 HG2 0.04 0.09 0.05 -0.04 2.34 2.47 1blqA12 GLU 41 HG3 0.02 0.00 0.13 -0.04 2.34 2.45 1blqA12 LEU 42 H -0.05 0.12 -0.88 -0.55 8.37 7.01 1blqA12 LEU 42 HA -0.13 0.13 0.62 -0.75 4.35 4.21 1blqA12 LEU 42 HB2 -0.12 -0.04 -0.21 -0.04 1.64 1.22 1blqA12 LEU 42 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.45 1blqA12 LEU 42 HG -0.16 0.00 -0.06 -0.04 1.64 1.38 1blqA12 LEU 42 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 1blqA12 LEU 42 HD23 -0.09 -0.01 -0.21 -0.04 0.89 0.54 1blqA12 GLY 43 H -0.04 0.35 -0.14 -0.55 8.43 8.05 1blqA12 GLY 43 HA2 -0.04 0.12 0.62 -0.51 4.01 4.19 1blqA12 GLY 43 HA3 -0.03 0.07 0.32 -0.51 4.01 3.85 1blqA12 THR 44 H -0.03 0.16 -0.30 -0.55 8.28 7.56 1blqA12 THR 44 HA -0.01 0.21 0.48 -0.75 4.39 4.32 1blqA12 THR 44 HB 0.00 0.04 -0.11 -0.04 4.32 4.22 1blqA12 THR 44 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 1blqA12 VAL 45 H -0.02 0.17 -0.25 -0.55 8.24 7.59 1blqA12 VAL 45 HA 0.03 0.08 0.33 -0.75 4.13 3.82 1blqA12 VAL 45 HB 0.01 -0.00 0.00 -0.04 2.12 2.09 1blqA12 VAL 45 HG13 0.05 -0.02 0.12 -0.04 0.97 1.08 1blqA12 VAL 45 HG23 -0.10 -0.06 0.01 -0.04 0.95 0.76 1blqA12 MET 46 H -0.04 0.15 -0.43 -0.55 8.47 7.60 1blqA12 MET 46 HA -0.01 0.15 0.60 -0.75 4.52 4.50 1blqA12 MET 46 HB2 -0.02 0.01 -0.05 -0.04 2.15 2.05 1blqA12 MET 46 HB3 -0.04 -0.01 0.02 -0.04 2.03 1.96 1blqA12 MET 46 HG2 -0.07 0.19 0.10 -0.04 2.63 2.81 1blqA12 MET 46 HG3 -0.04 -0.19 -0.03 -0.04 2.56 2.26 1blqA12 MET 46 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 1blqA12 ARG 47 H -0.02 0.16 -0.42 -0.55 8.46 7.63 1blqA12 ARG 47 HA -0.01 0.08 0.58 -0.75 4.34 4.24 1blqA12 ARG 47 HB2 -0.02 -0.02 0.22 -0.04 1.90 2.05 1blqA12 ARG 47 HB3 -0.01 0.05 0.22 -0.04 1.80 2.02 1blqA12 ARG 47 HG2 -0.01 0.02 0.11 -0.04 1.67 1.75 1blqA12 ARG 47 HG3 -0.01 -0.30 0.22 -0.04 1.67 1.55 1blqA12 ARG 47 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1blqA12 ARG 47 HD3 -0.01 -0.00 -0.08 -0.04 3.22 3.08 1blqA12 MET 48 H 0.00 0.16 -0.91 -0.55 8.47 7.17 1blqA12 MET 48 HA 0.00 -0.02 0.40 -0.75 4.52 4.15 1blqA12 MET 48 HB2 0.01 0.13 0.03 -0.04 2.15 2.29 1blqA12 MET 48 HB3 0.01 -0.00 0.05 -0.04 2.03 2.05 1blqA12 MET 48 HG2 0.01 -0.02 -0.08 -0.04 2.63 2.50 1blqA12 MET 48 HG3 0.01 -0.02 -0.21 -0.04 2.56 2.30 1blqA12 MET 48 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1blqA12 LEU 49 H 0.01 0.20 -0.23 -0.55 8.37 7.80 1blqA12 LEU 49 HA 0.00 0.14 0.56 -0.75 4.35 4.30 1blqA12 LEU 49 HB2 0.00 -0.01 0.20 -0.04 1.64 1.79 1blqA12 LEU 49 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 1blqA12 LEU 49 HG 0.00 0.07 -0.07 -0.04 1.64 1.61 1blqA12 LEU 49 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1blqA12 LEU 49 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 1blqA12 GLY 50 H 0.00 0.37 -1.13 -0.55 8.43 7.12 1blqA12 GLY 50 HA2 -0.00 0.13 0.75 -0.51 4.01 4.37 1blqA12 GLY 50 HA3 -0.00 -0.07 0.26 -0.51 4.01 3.69 1blqA12 GLN 51 H -0.00 0.25 0.18 -0.55 8.47 8.35 1blqA12 GLN 51 HA -0.00 0.12 0.74 -0.75 4.36 4.46 1blqA12 GLN 51 HB2 -0.00 0.04 -0.18 -0.04 2.15 1.96 1blqA12 GLN 51 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 1blqA12 GLN 51 HG2 -0.00 -0.12 -0.25 -0.04 2.40 1.98 1blqA12 GLN 51 HG3 -0.00 -0.02 -0.11 -0.04 2.39 2.21 1blqA12 GLN 51 HE21 -0.00 -0.08 -0.14 -0.04 6.97 6.70 1blqA12 GLN 51 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.60 1blqA12 ASN 52 H -0.00 0.08 0.14 -0.55 8.53 8.20 1blqA12 ASN 52 HA -0.00 0.11 0.48 -0.75 4.76 4.59 1blqA12 ASN 52 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.93 1blqA12 ASN 52 HB3 -0.00 0.01 0.09 -0.04 2.79 2.85 1blqA12 ASN 52 HD21 -0.00 -0.02 0.08 -0.04 7.03 7.05 1blqA12 ASN 52 HD22 -0.00 0.02 0.06 -0.04 7.74 7.77 1blqA12 PRO 53 HA -0.01 0.14 0.55 -0.51 4.44 4.61 1blqA12 PRO 53 HB2 -0.01 -0.11 0.14 -0.04 2.28 2.26 1blqA12 PRO 53 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1blqA12 PRO 53 HG2 -0.01 -0.10 -0.12 -0.04 2.03 1.75 1blqA12 PRO 53 HG3 -0.01 0.30 0.04 -0.04 2.03 2.31 1blqA12 PRO 53 HD2 -0.01 -0.01 0.10 -0.04 3.68 3.72 1blqA12 PRO 53 HD3 -0.01 0.34 0.29 -0.04 3.65 4.23 1blqA12 THR 54 H -0.01 0.10 0.18 -0.55 8.28 8.01 1blqA12 THR 54 HA -0.01 0.30 0.93 -0.75 4.39 4.86 1blqA12 THR 54 HB -0.01 -0.22 0.13 -0.04 4.32 4.18 1blqA12 THR 54 HG23 -0.01 -0.02 0.11 -0.04 1.22 1.26 1blqA12 LYS 55 H -0.01 0.26 0.18 -0.55 8.42 8.30 1blqA12 LYS 55 HA -0.01 0.14 0.39 -0.75 4.32 4.08 1blqA12 LYS 55 HB2 -0.01 0.06 0.12 -0.04 1.87 2.01 1blqA12 LYS 55 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1blqA12 LYS 55 HG2 -0.01 -0.05 0.09 -0.04 1.46 1.45 1blqA12 LYS 55 HG3 -0.01 0.00 0.01 -0.04 1.46 1.43 1blqA12 LYS 55 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1blqA12 LYS 55 HD3 -0.01 0.00 -0.17 -0.04 1.68 1.46 1blqA12 LYS 55 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1blqA12 LYS 55 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1blqA12 GLU 56 H -0.01 0.07 -0.19 -0.55 8.60 7.93 1blqA12 GLU 56 HA -0.01 0.19 0.64 -0.75 4.29 4.36 1blqA12 GLU 56 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.11 1blqA12 GLU 56 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 1blqA12 GLU 56 HG2 -0.01 -0.00 0.08 -0.04 2.34 2.37 1blqA12 GLU 56 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 1blqA12 GLU 57 H -0.01 0.04 -0.36 -0.55 8.60 7.72 1blqA12 GLU 57 HA -0.01 0.14 0.49 -0.75 4.29 4.16 1blqA12 GLU 57 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 1blqA12 GLU 57 HB3 -0.01 0.01 0.22 -0.04 1.99 2.17 1blqA12 GLU 57 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.18 1blqA12 GLU 57 HG3 -0.01 0.02 0.11 -0.04 2.34 2.43 1blqA12 LEU 58 H -0.02 0.33 -0.28 -0.55 8.37 7.86 1blqA12 LEU 58 HA -0.03 0.10 0.52 -0.75 4.35 4.18 1blqA12 LEU 58 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 1blqA12 LEU 58 HB3 -0.04 -0.10 0.07 -0.04 1.64 1.53 1blqA12 LEU 58 HG -0.04 0.11 0.16 -0.04 1.64 1.84 1blqA12 LEU 58 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 1blqA12 LEU 58 HD23 -0.02 0.10 -0.01 -0.04 0.89 0.92 1blqA12 ASP 59 H -0.02 0.20 -0.66 -0.55 8.40 7.38 1blqA12 ASP 59 HA -0.02 0.02 0.35 -0.75 4.63 4.23 1blqA12 ASP 59 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1blqA12 ASP 59 HB3 -0.01 0.12 0.01 -0.04 2.70 2.78 1blqA12 ALA 60 H -0.02 0.28 -0.50 -0.55 8.40 7.61 1blqA12 ALA 60 HA -0.01 0.10 0.44 -0.75 4.34 4.12 1blqA12 ALA 60 HB3 -0.01 0.08 0.08 -0.04 1.41 1.51 1blqA12 ILE 61 H -0.02 0.23 -0.10 -0.55 8.25 7.81 1blqA12 ILE 61 HA -0.02 0.10 0.44 -0.75 4.18 3.95 1blqA12 ILE 61 HB -0.04 0.03 -0.06 -0.04 1.89 1.77 1blqA12 ILE 61 HG12 -0.02 0.04 0.02 -0.04 1.49 1.49 1blqA12 ILE 61 HG13 -0.02 -0.07 0.05 -0.04 1.21 1.14 1blqA12 ILE 61 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 1blqA12 ILE 61 HD13 -0.03 0.10 0.11 -0.04 0.88 1.02 1blqA12 ILE 62 H -0.03 0.29 -0.63 -0.55 8.25 7.34 1blqA12 ILE 62 HA -0.04 0.04 0.54 -0.75 4.18 3.96 1blqA12 ILE 62 HB -0.03 0.13 0.07 -0.04 1.89 2.03 1blqA12 ILE 62 HG12 -0.06 0.05 -0.16 -0.04 1.49 1.27 1blqA12 ILE 62 HG13 -0.05 -0.07 -0.17 -0.04 1.21 0.88 1blqA12 ILE 62 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1blqA12 ILE 62 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.55 1blqA12 GLU 63 H -0.01 0.33 -0.56 -0.55 8.60 7.81 1blqA12 GLU 63 HA -0.01 0.12 0.57 -0.75 4.29 4.22 1blqA12 GLU 63 HB2 -0.01 0.25 0.20 -0.04 2.09 2.49 1blqA12 GLU 63 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1blqA12 GLU 63 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1blqA12 GLU 63 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1blqA12 GLU 64 H -0.01 0.25 -0.23 -0.55 8.60 8.06 1blqA12 GLU 64 HA 0.00 0.13 0.47 -0.75 4.29 4.14 1blqA12 GLU 64 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1blqA12 GLU 64 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1blqA12 GLU 64 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 1blqA12 GLU 64 HG3 -0.00 0.06 -0.27 -0.04 2.34 2.09 1blqA12 VAL 65 H -0.00 0.06 -1.15 -0.55 8.24 6.61 1blqA12 VAL 65 HA 0.02 0.20 0.80 -0.75 4.13 4.39 1blqA12 VAL 65 HB -0.01 -0.10 -0.00 -0.04 2.12 1.96 1blqA12 VAL 65 HG13 0.04 -0.03 -0.04 -0.04 0.97 0.90 1blqA12 VAL 65 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.71 1blqA12 ASP 66 H -0.01 0.37 0.01 -0.55 8.40 8.23 1blqA12 ASP 66 HA 0.01 -0.02 0.54 -0.75 4.63 4.40 1blqA12 ASP 66 HB2 -0.01 0.43 0.27 -0.04 2.71 3.36 1blqA12 ASP 66 HB3 0.00 -0.29 0.20 -0.04 2.70 2.57 1blqA12 GLU 67 H 0.01 0.38 0.29 -0.55 8.60 8.73 1blqA12 GLU 67 HA 0.01 0.21 0.44 -0.75 4.29 4.19 1blqA12 GLU 67 HB2 0.01 0.03 0.03 -0.04 2.09 2.11 1blqA12 GLU 67 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 1blqA12 GLU 67 HG2 0.02 0.06 0.08 -0.04 2.34 2.45 1blqA12 GLU 67 HG3 0.01 -0.28 0.15 -0.04 2.34 2.18 1blqA12 ASP 68 H 0.01 -0.01 -0.07 -0.55 8.40 7.79 1blqA12 ASP 68 HA 0.01 0.11 0.37 -0.75 4.63 4.36 1blqA12 ASP 68 HB2 0.01 -0.18 0.06 -0.04 2.71 2.56 1blqA12 ASP 68 HB3 0.01 0.08 0.04 -0.04 2.70 2.80 1blqA12 GLY 69 H 0.01 -0.02 -0.41 -0.55 8.43 7.45 1blqA12 GLY 69 HA2 0.00 0.09 0.20 -0.51 4.01 3.79 1blqA12 GLY 69 HA3 0.00 0.24 0.75 -0.51 4.01 4.50 1blqA12 SER 70 H 0.01 -0.11 -0.01 -0.55 8.46 7.79 1blqA12 SER 70 HA 0.00 0.21 0.55 -0.75 4.49 4.50 1blqA12 SER 70 HB2 0.01 -0.09 0.07 -0.04 3.95 3.89 1blqA12 SER 70 HB3 0.01 0.07 0.02 -0.04 3.93 3.99 1blqA12 GLY 71 H -0.00 -0.05 0.09 -0.55 8.43 7.93 1blqA12 GLY 71 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 1blqA12 GLY 71 HA3 -0.01 0.24 0.85 -0.51 4.01 4.59 1blqA12 THR 72 H -0.00 0.01 0.13 -0.55 8.28 7.87 1blqA12 THR 72 HA -0.03 0.08 0.76 -0.75 4.39 4.45 1blqA12 THR 72 HB -0.00 -0.08 -0.08 -0.04 4.32 4.12 1blqA12 THR 72 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.94 1blqA12 ILE 73 H -0.05 0.39 0.24 -0.55 8.25 8.28 1blqA12 ILE 73 HA 0.03 0.08 0.78 -0.75 4.18 4.31 1blqA12 ILE 73 HB -0.16 0.03 0.08 -0.04 1.89 1.79 1blqA12 ILE 73 HG12 -0.02 -0.00 -0.13 -0.04 1.49 1.30 1blqA12 ILE 73 HG13 -0.06 -0.09 -0.19 -0.04 1.21 0.82 1blqA12 ILE 73 HG23 0.11 0.07 -0.09 -0.04 0.93 0.98 1blqA12 ILE 73 HD13 -0.22 0.03 -0.08 -0.04 0.88 0.57 1blqA12 ASP 74 H 0.13 -0.02 0.17 -0.55 8.40 8.14 1blqA12 ASP 74 HA 0.20 0.33 1.00 -0.75 4.63 5.41 1blqA12 ASP 74 HB2 0.17 -0.23 0.19 -0.04 2.71 2.81 1blqA12 ASP 74 HB3 0.23 0.01 0.26 -0.04 2.70 3.15 1blqA12 PHE 75 H 0.44 0.20 0.24 -0.55 8.34 8.67 1blqA12 PHE 75 HA -0.06 0.17 0.60 -0.75 4.62 4.57 1blqA12 PHE 75 HB2 -0.62 0.06 0.06 -0.04 3.15 2.60 1blqA12 PHE 75 HB3 -0.04 0.10 0.18 -0.04 3.06 3.26 1blqA12 PHE 75 HD2 -0.16 -0.13 -0.00 -0.04 7.28 6.95 1blqA12 PHE 75 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 1blqA12 PHE 75 HZ -0.06 0.02 -0.06 -0.04 7.32 7.17 1blqA12 GLU 76 H 0.23 -0.01 -0.02 -0.55 8.60 8.25 1blqA12 GLU 76 HA -0.68 0.27 0.66 -0.75 4.29 3.78 1blqA12 GLU 76 HB2 -0.14 0.09 0.03 -0.04 2.09 2.03 1blqA12 GLU 76 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1blqA12 GLU 76 HG2 0.14 -0.16 0.12 -0.04 2.34 2.40 1blqA12 GLU 76 HG3 0.02 0.06 -0.21 -0.04 2.34 2.18 1blqA12 GLU 77 H 0.08 -0.03 -0.06 -0.55 8.60 8.05 1blqA12 GLU 77 HA 0.05 0.17 0.51 -0.75 4.29 4.27 1blqA12 GLU 77 HB2 0.10 -0.30 0.17 -0.04 2.09 2.02 1blqA12 GLU 77 HB3 0.07 0.12 0.05 -0.04 1.99 2.19 1blqA12 GLU 77 HG2 0.04 0.08 0.04 -0.04 2.34 2.47 1blqA12 GLU 77 HG3 0.07 -0.06 0.08 -0.04 2.34 2.39 1blqA12 PHE 78 H 0.28 0.21 -0.42 -0.55 8.34 7.86 1blqA12 PHE 78 HA 0.08 0.04 0.39 -0.75 4.62 4.38 1blqA12 PHE 78 HB2 0.28 0.11 0.08 -0.04 3.15 3.58 1blqA12 PHE 78 HB3 0.61 0.10 -0.03 -0.04 3.06 3.70 1blqA12 PHE 78 HD2 -0.17 -0.04 0.08 -0.04 7.28 7.10 1blqA12 PHE 78 HE2 -0.44 0.02 -0.03 -0.04 7.38 6.88 1blqA12 PHE 78 HZ -0.33 0.05 -0.03 -0.04 7.32 6.97 1blqA12 LEU 79 H 0.09 0.17 -1.08 -0.55 8.37 7.00 1blqA12 LEU 79 HA 0.03 0.10 0.47 -0.75 4.35 4.19 1blqA12 LEU 79 HB2 -0.07 0.13 0.03 -0.04 1.64 1.68 1blqA12 LEU 79 HB3 -0.07 0.04 -0.04 -0.04 1.64 1.52 1blqA12 LEU 79 HG -0.26 0.01 0.07 -0.04 1.64 1.41 1blqA12 LEU 79 HD13 -0.42 -0.02 0.04 -0.04 0.93 0.49 1blqA12 LEU 79 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.62 1blqA12 VAL 80 H 0.08 0.30 -0.17 -0.55 8.24 7.90 1blqA12 VAL 80 HA 0.04 0.07 0.42 -0.75 4.13 3.90 1blqA12 VAL 80 HB 0.07 0.09 0.16 -0.04 2.12 2.41 1blqA12 VAL 80 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 1blqA12 VAL 80 HG23 0.02 -0.01 0.10 -0.04 0.95 1.01 1blqA12 MET 81 H 0.18 0.13 -0.36 -0.55 8.47 7.88 1blqA12 MET 81 HA 0.09 0.11 0.49 -0.75 4.52 4.46 1blqA12 MET 81 HB2 0.27 -0.03 0.08 -0.04 2.15 2.42 1blqA12 MET 81 HB3 0.40 0.06 -0.00 -0.04 2.03 2.44 1blqA12 MET 81 HG2 0.12 0.02 -0.05 -0.04 2.63 2.68 1blqA12 MET 81 HG3 0.08 0.02 0.01 -0.04 2.56 2.64 1blqA12 MET 81 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.01 1blqA12 MET 82 H 0.06 0.39 -0.08 -0.55 8.47 8.29 1blqA12 MET 82 HA -0.02 0.02 0.32 -0.75 4.52 4.08 1blqA12 MET 82 HB2 -0.20 0.16 0.19 -0.04 2.15 2.27 1blqA12 MET 82 HB3 0.06 0.03 -0.06 -0.04 2.03 2.02 1blqA12 MET 82 HG2 -0.18 -0.01 0.07 -0.04 2.63 2.46 1blqA12 MET 82 HG3 -0.43 -0.03 0.02 -0.04 2.56 2.08 1blqA12 MET 82 HE3 -0.24 -0.01 0.00 -0.04 2.10 1.81 1blqA12 VAL 83 H 0.06 0.27 -0.72 -0.55 8.24 7.30 1blqA12 VAL 83 HA 0.09 0.04 0.43 -0.75 4.13 3.93 1blqA12 VAL 83 HB 0.05 0.05 0.10 -0.04 2.12 2.28 1blqA12 VAL 83 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.84 1blqA12 VAL 83 HG23 0.08 -0.02 0.01 -0.04 0.95 0.98 1blqA12 ARG 84 H 0.05 0.32 -0.20 -0.55 8.46 8.08 1blqA12 ARG 84 HA 0.02 -0.06 0.35 -0.75 4.34 3.90 1blqA12 ARG 84 HB2 0.05 0.09 0.31 -0.04 1.90 2.31 1blqA12 ARG 84 HB3 0.03 -0.04 0.07 -0.04 1.80 1.83 1blqA12 ARG 84 HG2 0.02 -0.05 0.02 -0.04 1.67 1.63 1blqA12 ARG 84 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1blqA12 ARG 84 HD2 0.03 0.07 0.08 -0.04 3.22 3.36 1blqA12 ARG 84 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1blqA12 GLN 85 H 0.03 0.33 -0.35 -0.55 8.47 7.93 1blqA12 GLN 85 HA 0.01 0.04 0.55 -0.75 4.36 4.21 1blqA12 GLN 85 HB2 0.02 -0.03 0.05 -0.04 2.15 2.16 1blqA12 GLN 85 HB3 0.02 0.01 0.17 -0.04 2.02 2.18 1blqA12 GLN 85 HG2 0.01 0.02 -0.10 -0.04 2.40 2.28 1blqA12 GLN 85 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1blqA12 GLN 85 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1blqA12 GLN 85 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1blqA12 MET 86 H -0.00 0.34 0.07 -0.55 8.47 8.33 1blqA12 MET 86 HA 0.00 0.12 0.59 -0.75 4.52 4.47 1blqA12 MET 86 HB2 -0.04 0.10 0.16 -0.04 2.15 2.33 1blqA12 MET 86 HB3 -0.07 -0.19 0.08 -0.04 2.03 1.81 1blqA12 MET 86 HG2 -0.03 0.19 0.03 -0.04 2.63 2.78 1blqA12 MET 86 HG3 -0.09 -0.00 0.03 -0.04 2.56 2.46 1blqA12 MET 86 HE3 -0.33 0.02 0.01 -0.04 2.10 1.75 1blqA12 LYS 87 H 0.02 0.35 0.22 -0.55 8.42 8.45 1blqA12 LYS 87 HA 0.01 0.04 0.26 -0.75 4.32 3.88 1blqA12 LYS 87 HB2 0.04 0.01 0.15 -0.04 1.87 2.03 1blqA12 LYS 87 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1blqA12 LYS 87 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1blqA12 LYS 87 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1blqA12 LYS 87 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 1blqA12 LYS 87 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 1blqA12 LYS 87 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1blqA12 LYS 87 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1blqA12 GLU 88 H -0.04 -0.03 -0.73 -0.55 8.60 7.25 1blqA12 GLU 88 HA -0.03 -0.00 0.30 -0.75 4.29 3.81 1blqA12 GLU 88 HB2 -0.10 -0.02 0.00 -0.04 2.09 1.94 1blqA12 GLU 88 HB3 -0.08 0.02 -0.05 -0.04 1.99 1.84 1blqA12 GLU 88 HG2 -0.11 -0.05 0.02 -0.04 2.34 2.15 1blqA12 GLU 88 HG3 -0.25 0.01 0.01 -0.04 2.34 2.07 1blqA12 ASP 89 H -0.03 0.36 -0.34 -0.55 8.40 7.84 1blqA12 ASP 89 HA -0.01 0.08 0.34 -0.75 4.63 4.28 1blqA12 ASP 89 HB2 -0.02 0.25 0.06 -0.04 2.71 2.97 1blqA12 ASP 89 HB3 -0.03 -0.09 -0.03 -0.04 2.70 2.51 1blqA12 ALA 90 H -0.01 0.25 -0.04 -0.55 8.40 8.05 1blqA12 ALA 90 HA -0.01 0.22 0.69 -0.75 4.34 4.48 1blqA12 ALA 90 HB3 -0.00 0.06 0.00 -0.04 1.41 1.42