============================================================================= 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 3.332 -14.556 -1.511 -99.200 -91.000 PHE 22 1.000 4.965 -3.591 4.552 -99.200 -91.000 PHE 26 1.000 -0.236 0.394 5.941 -99.200 -91.000 PHE 29 1.000 5.392 6.669 10.132 -99.200 -91.000 PHE 75 1.000 -2.449 -3.035 7.090 -99.200 -91.000 PHE 78 1.000 1.080 0.434 1.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blqA28 ALA 1 HA 0.01 -0.02 0.21 -0.75 4.34 3.78 1blqA28 ALA 1 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1blqA28 SER 2 H 0.01 0.29 0.08 -0.55 8.46 8.28 1blqA28 SER 2 HA 0.01 0.08 0.39 -0.75 4.49 4.21 1blqA28 SER 2 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1blqA28 SER 2 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 1blqA28 MET 3 H 0.01 0.13 0.39 -0.55 8.47 8.46 1blqA28 MET 3 HA 0.01 0.15 0.72 -0.75 4.52 4.65 1blqA28 MET 3 HB2 0.02 0.10 -0.12 -0.04 2.15 2.10 1blqA28 MET 3 HB3 0.02 0.00 0.01 -0.04 2.03 2.02 1blqA28 MET 3 HG2 0.03 -0.00 0.03 -0.04 2.63 2.65 1blqA28 MET 3 HG3 0.02 -0.09 0.21 -0.04 2.56 2.66 1blqA28 MET 3 HE3 0.02 0.02 0.03 -0.04 2.10 2.12 1blqA28 THR 4 H 0.01 0.40 0.30 -0.55 8.28 8.45 1blqA28 THR 4 HA 0.02 0.16 0.64 -0.75 4.39 4.46 1blqA28 THR 4 HB 0.01 0.01 0.16 -0.04 4.32 4.46 1blqA28 THR 4 HG23 0.01 0.13 0.15 -0.04 1.22 1.47 1blqA28 ASP 5 H 0.01 0.23 0.06 -0.55 8.40 8.16 1blqA28 ASP 5 HA 0.01 0.14 0.56 -0.75 4.63 4.59 1blqA28 ASP 5 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1blqA28 ASP 5 HB3 0.01 0.02 -0.00 -0.04 2.70 2.68 1blqA28 GLN 6 H 0.01 0.03 -0.35 -0.55 8.47 7.61 1blqA28 GLN 6 HA 0.01 0.11 0.35 -0.75 4.36 4.08 1blqA28 GLN 6 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 1blqA28 GLN 6 HB3 0.01 0.07 -0.08 -0.04 2.02 1.98 1blqA28 GLN 6 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 1blqA28 GLN 6 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 1blqA28 GLN 6 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1blqA28 GLN 6 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1blqA28 GLN 7 H 0.02 0.22 -0.44 -0.55 8.47 7.72 1blqA28 GLN 7 HA 0.02 0.09 0.61 -0.75 4.36 4.33 1blqA28 GLN 7 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 1blqA28 GLN 7 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 1blqA28 GLN 7 HG2 0.03 0.07 0.07 -0.04 2.40 2.52 1blqA28 GLN 7 HG3 0.04 -0.07 -0.17 -0.04 2.39 2.15 1blqA28 GLN 7 HE21 0.03 -0.01 0.11 -0.04 6.97 7.06 1blqA28 GLN 7 HE22 0.03 -0.10 -0.05 -0.04 7.69 7.52 1blqA28 ALA 8 H 0.02 0.21 -0.45 -0.55 8.40 7.63 1blqA28 ALA 8 HA 0.03 0.00 0.37 -0.75 4.34 3.98 1blqA28 ALA 8 HB3 0.02 0.08 0.16 -0.04 1.41 1.62 1blqA28 GLU 9 H 0.02 0.35 -0.32 -0.55 8.60 8.10 1blqA28 GLU 9 HA 0.04 0.02 0.44 -0.75 4.29 4.03 1blqA28 GLU 9 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1blqA28 GLU 9 HB3 0.02 0.13 0.06 -0.04 1.99 2.15 1blqA28 GLU 9 HG2 0.02 0.06 -0.18 -0.04 2.34 2.20 1blqA28 GLU 9 HG3 0.04 -0.10 0.06 -0.04 2.34 2.30 1blqA28 ALA 10 H 0.03 0.19 -0.36 -0.55 8.40 7.72 1blqA28 ALA 10 HA 0.05 0.03 0.37 -0.75 4.34 4.04 1blqA28 ALA 10 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1blqA28 ARG 11 H 0.04 0.53 -0.24 -0.55 8.46 8.25 1blqA28 ARG 11 HA 0.05 0.06 0.47 -0.75 4.34 4.16 1blqA28 ARG 11 HB2 0.04 0.07 0.09 -0.04 1.90 2.06 1blqA28 ARG 11 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.71 1blqA28 ARG 11 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 1blqA28 ARG 11 HG3 0.06 -0.03 -0.01 -0.04 1.67 1.65 1blqA28 ARG 11 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.18 1blqA28 ARG 11 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1blqA28 ALA 12 H 0.05 0.29 -0.37 -0.55 8.40 7.82 1blqA28 ALA 12 HA 0.04 -0.02 0.31 -0.75 4.34 3.92 1blqA28 ALA 12 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 1blqA28 PHE 13 H 0.19 0.31 -0.02 -0.55 8.34 8.27 1blqA28 PHE 13 HA 0.01 0.00 0.38 -0.75 4.62 4.26 1blqA28 PHE 13 HB2 0.00 -0.03 0.11 -0.04 3.15 3.20 1blqA28 PHE 13 HB3 0.00 0.10 0.04 -0.04 3.06 3.17 1blqA28 PHE 13 HD2 0.00 0.04 -0.02 -0.04 7.28 7.27 1blqA28 PHE 13 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1blqA28 PHE 13 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 1blqA28 LEU 14 H 0.05 0.15 -1.02 -0.55 8.37 7.00 1blqA28 LEU 14 HA -0.19 -0.04 0.55 -0.75 4.35 3.92 1blqA28 LEU 14 HB2 0.04 0.20 0.29 -0.04 1.64 2.13 1blqA28 LEU 14 HB3 0.03 -0.12 0.15 -0.04 1.64 1.66 1blqA28 LEU 14 HG 0.04 -0.03 -0.04 -0.04 1.64 1.56 1blqA28 LEU 14 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.80 1blqA28 LEU 14 HD23 0.10 0.03 -0.13 -0.04 0.89 0.84 1blqA28 SER 15 H -0.28 0.41 0.03 -0.55 8.46 8.08 1blqA28 SER 15 HA -0.05 0.16 0.38 -0.75 4.49 4.22 1blqA28 SER 15 HB2 -0.14 0.18 0.18 -0.04 3.95 4.13 1blqA28 SER 15 HB3 -0.11 -0.23 0.13 -0.04 3.93 3.68 1blqA28 GLU 16 H -0.02 0.19 0.21 -0.55 8.60 8.43 1blqA28 GLU 16 HA 0.01 0.12 0.39 -0.75 4.29 4.06 1blqA28 GLU 16 HB2 -0.01 0.03 0.19 -0.04 2.09 2.26 1blqA28 GLU 16 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.94 1blqA28 GLU 16 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 1blqA28 GLU 16 HG3 0.00 0.00 0.13 -0.04 2.34 2.43 1blqA28 GLU 17 H -0.02 0.02 -0.56 -0.55 8.60 7.48 1blqA28 GLU 17 HA 0.00 0.11 0.50 -0.75 4.29 4.16 1blqA28 GLU 17 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.04 1blqA28 GLU 17 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.90 1blqA28 GLU 17 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1blqA28 GLU 17 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1blqA28 MET 18 H -0.05 0.14 -0.15 -0.55 8.47 7.87 1blqA28 MET 18 HA -0.02 0.03 0.35 -0.75 4.52 4.12 1blqA28 MET 18 HB2 -0.07 0.16 0.01 -0.04 2.15 2.21 1blqA28 MET 18 HB3 -0.03 0.01 -0.00 -0.04 2.03 1.96 1blqA28 MET 18 HG2 -0.14 -0.06 0.07 -0.04 2.63 2.46 1blqA28 MET 18 HG3 -0.28 -0.06 0.20 -0.04 2.56 2.38 1blqA28 MET 18 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.03 1blqA28 ILE 19 H 0.06 0.43 -0.41 -0.55 8.25 7.78 1blqA28 ILE 19 HA 0.29 0.04 0.46 -0.75 4.18 4.22 1blqA28 ILE 19 HB 0.10 0.09 0.02 -0.04 1.89 2.07 1blqA28 ILE 19 HG12 0.20 -0.01 -0.03 -0.04 1.49 1.61 1blqA28 ILE 19 HG13 0.15 -0.07 -0.10 -0.04 1.21 1.15 1blqA28 ILE 19 HG23 0.36 -0.02 -0.07 -0.04 0.93 1.16 1blqA28 ILE 19 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 1blqA28 ALA 20 H 0.07 0.37 -0.23 -0.55 8.40 8.06 1blqA28 ALA 20 HA 0.07 -0.00 0.37 -0.75 4.34 4.02 1blqA28 ALA 20 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 1blqA28 GLU 21 H 0.09 0.40 -0.63 -0.55 8.60 7.91 1blqA28 GLU 21 HA 0.04 0.09 0.62 -0.75 4.29 4.29 1blqA28 GLU 21 HB2 0.01 0.09 0.06 -0.04 2.09 2.21 1blqA28 GLU 21 HB3 -0.02 0.04 0.00 -0.04 1.99 1.98 1blqA28 GLU 21 HG2 -0.06 -0.02 0.00 -0.04 2.34 2.22 1blqA28 GLU 21 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 1blqA28 PHE 22 H 0.27 0.37 -0.10 -0.55 8.34 8.32 1blqA28 PHE 22 HA 0.12 0.05 0.62 -0.75 4.62 4.66 1blqA28 PHE 22 HB2 0.10 0.17 0.17 -0.04 3.15 3.55 1blqA28 PHE 22 HB3 0.23 -0.01 0.04 -0.04 3.06 3.28 1blqA28 PHE 22 HD2 0.06 -0.07 0.10 -0.04 7.28 7.34 1blqA28 PHE 22 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1blqA28 PHE 22 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 1blqA28 LYS 23 H 0.28 0.31 -0.74 -0.55 8.42 7.71 1blqA28 LYS 23 HA 0.48 0.01 0.55 -0.75 4.32 4.60 1blqA28 LYS 23 HB2 0.14 0.18 0.05 -0.04 1.87 2.21 1blqA28 LYS 23 HB3 0.09 -0.04 0.10 -0.04 1.79 1.91 1blqA28 LYS 23 HG2 -0.04 -0.08 -0.01 -0.04 1.46 1.30 1blqA28 LYS 23 HG3 0.23 0.08 -0.13 -0.04 1.46 1.60 1blqA28 LYS 23 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1blqA28 LYS 23 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 1blqA28 LYS 23 HE2 -0.68 -0.03 -0.06 -0.04 2.99 2.18 1blqA28 LYS 23 HE3 -0.16 -0.01 -0.13 -0.04 2.99 2.65 1blqA28 ALA 24 H 0.24 0.18 -0.65 -0.55 8.40 7.63 1blqA28 ALA 24 HA 0.12 0.18 0.68 -0.75 4.34 4.57 1blqA28 ALA 24 HB3 0.08 0.08 0.08 -0.04 1.41 1.61 1blqA28 ALA 25 H 0.20 0.17 0.06 -0.55 8.40 8.28 1blqA28 ALA 25 HA 0.18 0.16 0.57 -0.75 4.34 4.49 1blqA28 ALA 25 HB3 0.08 0.03 0.05 -0.04 1.41 1.52 1blqA28 PHE 26 H 0.45 0.13 -0.18 -0.55 8.34 8.19 1blqA28 PHE 26 HA 0.05 0.12 0.43 -0.75 4.62 4.47 1blqA28 PHE 26 HB2 0.04 -0.03 0.07 -0.04 3.15 3.20 1blqA28 PHE 26 HB3 0.21 0.23 0.15 -0.04 3.06 3.62 1blqA28 PHE 26 HD2 -0.66 0.07 -0.06 -0.04 7.28 6.59 1blqA28 PHE 26 HE2 -0.95 -0.03 -0.29 -0.04 7.38 6.07 1blqA28 PHE 26 HZ -0.27 -0.12 -0.42 -0.04 7.32 6.47 1blqA28 ASP 27 H 0.27 0.09 -0.40 -0.55 8.40 7.80 1blqA28 ASP 27 HA -0.10 -0.02 0.30 -0.75 4.63 4.06 1blqA28 ASP 27 HB2 0.06 -0.04 0.07 -0.04 2.71 2.76 1blqA28 ASP 27 HB3 0.10 0.28 0.08 -0.04 2.70 3.11 1blqA28 MET 28 H 0.16 0.32 -0.27 -0.55 8.47 8.13 1blqA28 MET 28 HA 0.06 -0.02 0.32 -0.75 4.52 4.13 1blqA28 MET 28 HB2 0.27 0.10 0.11 -0.04 2.15 2.59 1blqA28 MET 28 HB3 0.20 -0.03 -0.03 -0.04 2.03 2.13 1blqA28 MET 28 HG2 0.07 -0.06 0.08 -0.04 2.63 2.67 1blqA28 MET 28 HG3 0.10 0.07 0.13 -0.04 2.56 2.82 1blqA28 MET 28 HE3 0.06 -0.02 0.02 -0.04 2.10 2.12 1blqA28 PHE 29 H 0.40 0.19 -0.87 -0.55 8.34 7.50 1blqA28 PHE 29 HA 0.03 0.08 0.66 -0.75 4.62 4.62 1blqA28 PHE 29 HB2 0.12 0.19 0.15 -0.04 3.15 3.57 1blqA28 PHE 29 HB3 0.06 -0.10 0.27 -0.04 3.06 3.24 1blqA28 PHE 29 HD2 0.05 -0.07 -0.03 -0.04 7.28 7.18 1blqA28 PHE 29 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 1blqA28 PHE 29 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1blqA28 ASP 30 H 0.01 0.36 -0.57 -0.55 8.40 7.67 1blqA28 ASP 30 HA -0.02 -0.07 0.77 -0.75 4.63 4.55 1blqA28 ASP 30 HB2 -0.05 -0.56 0.24 -0.04 2.71 2.30 1blqA28 ASP 30 HB3 -0.05 0.35 0.16 -0.04 2.70 3.12 1blqA28 ALA 31 H -0.02 -0.29 0.21 -0.55 8.40 7.75 1blqA28 ALA 31 HA -0.02 0.28 0.79 -0.75 4.34 4.63 1blqA28 ALA 31 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 1blqA28 ASP 32 H -0.01 -0.08 0.13 -0.55 8.40 7.89 1blqA28 ASP 32 HA -0.01 0.34 0.91 -0.75 4.63 5.11 1blqA28 ASP 32 HB2 -0.00 0.00 -0.03 -0.04 2.71 2.64 1blqA28 ASP 32 HB3 -0.00 -0.03 0.16 -0.04 2.70 2.78 1blqA28 GLY 33 H -0.02 0.21 -0.24 -0.55 8.43 7.84 1blqA28 GLY 33 HA2 -0.03 0.06 0.27 -0.51 4.01 3.80 1blqA28 GLY 33 HA3 -0.03 0.12 0.33 -0.51 4.01 3.92 1blqA28 GLY 34 H -0.02 -0.39 -0.54 -0.55 8.43 6.93 1blqA28 GLY 34 HA2 -0.03 0.27 0.92 -0.51 4.01 4.67 1blqA28 GLY 34 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 1blqA28 GLY 35 H -0.04 -0.34 0.07 -0.55 8.43 7.58 1blqA28 GLY 35 HA2 -0.19 0.13 0.40 -0.51 4.01 3.84 1blqA28 GLY 35 HA3 -0.09 0.20 0.78 -0.51 4.01 4.39 1blqA28 ASP 36 H -0.03 0.21 0.29 -0.55 8.40 8.32 1blqA28 ASP 36 HA 0.12 0.19 0.59 -0.75 4.63 4.78 1blqA28 ASP 36 HB2 0.03 0.00 0.29 -0.04 2.71 2.99 1blqA28 ASP 36 HB3 0.04 -0.04 -0.18 -0.04 2.70 2.48 1blqA28 ILE 37 H -0.00 0.01 0.25 -0.55 8.25 7.95 1blqA28 ILE 37 HA 0.04 0.09 0.55 -0.75 4.18 4.10 1blqA28 ILE 37 HB -0.04 -0.02 -0.08 -0.04 1.89 1.71 1blqA28 ILE 37 HG12 -0.01 -0.08 -0.63 -0.04 1.49 0.73 1blqA28 ILE 37 HG13 -0.26 -0.10 -0.06 -0.04 1.21 0.75 1blqA28 ILE 37 HG23 0.16 0.05 0.13 -0.04 0.93 1.22 1blqA28 ILE 37 HD13 -0.53 0.02 -0.15 -0.04 0.88 0.18 1blqA28 SER 38 H 0.02 0.09 0.19 -0.55 8.46 8.22 1blqA28 SER 38 HA -0.01 0.50 0.91 -0.75 4.49 5.14 1blqA28 SER 38 HB2 0.01 -0.12 0.22 -0.04 3.95 4.02 1blqA28 SER 38 HB3 0.00 -0.06 0.31 -0.04 3.93 4.13 1blqA28 THR 39 H -0.00 0.34 0.25 -0.55 8.28 8.32 1blqA28 THR 39 HA -0.01 0.12 0.44 -0.75 4.39 4.18 1blqA28 THR 39 HB -0.00 -0.01 0.06 -0.04 4.32 4.32 1blqA28 THR 39 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.20 1blqA28 LYS 40 H 0.01 0.02 -0.40 -0.55 8.42 7.49 1blqA28 LYS 40 HA 0.01 0.17 0.53 -0.75 4.32 4.28 1blqA28 LYS 40 HB2 0.01 0.04 0.07 -0.04 1.87 1.96 1blqA28 LYS 40 HB3 0.02 -0.09 0.14 -0.04 1.79 1.82 1blqA28 LYS 40 HG2 0.04 0.04 -0.34 -0.04 1.46 1.15 1blqA28 LYS 40 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1blqA28 LYS 40 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1blqA28 LYS 40 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1blqA28 LYS 40 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1blqA28 LYS 40 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1blqA28 GLU 41 H 0.04 0.06 0.01 -0.55 8.60 8.17 1blqA28 GLU 41 HA 0.10 0.15 0.48 -0.75 4.29 4.26 1blqA28 GLU 41 HB2 0.11 -0.12 0.16 -0.04 2.09 2.20 1blqA28 GLU 41 HB3 0.28 0.12 0.08 -0.04 1.99 2.43 1blqA28 GLU 41 HG2 0.25 0.07 0.05 -0.04 2.34 2.68 1blqA28 GLU 41 HG3 0.09 -0.09 0.02 -0.04 2.34 2.32 1blqA28 LEU 42 H 0.00 0.20 -0.44 -0.55 8.37 7.58 1blqA28 LEU 42 HA -0.08 0.12 0.49 -0.75 4.35 4.12 1blqA28 LEU 42 HB2 -0.10 0.01 -0.10 -0.04 1.64 1.41 1blqA28 LEU 42 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 1blqA28 LEU 42 HG -0.09 -0.02 -0.14 -0.04 1.64 1.35 1blqA28 LEU 42 HD13 -0.01 0.01 -0.33 -0.04 0.93 0.55 1blqA28 LEU 42 HD23 -0.11 -0.01 0.03 -0.04 0.89 0.76 1blqA28 GLY 43 H -0.00 0.22 -0.49 -0.55 8.43 7.61 1blqA28 GLY 43 HA2 -0.00 0.03 0.55 -0.51 4.01 4.08 1blqA28 GLY 43 HA3 0.00 0.27 0.25 -0.51 4.01 4.01 1blqA28 THR 44 H 0.01 0.17 -0.47 -0.55 8.28 7.44 1blqA28 THR 44 HA 0.01 0.15 0.51 -0.75 4.39 4.30 1blqA28 THR 44 HB 0.05 -0.03 0.12 -0.04 4.32 4.42 1blqA28 THR 44 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1blqA28 VAL 45 H -0.02 0.34 -0.24 -0.55 8.24 7.76 1blqA28 VAL 45 HA -0.09 0.05 0.36 -0.75 4.13 3.69 1blqA28 VAL 45 HB -0.19 0.12 0.17 -0.04 2.12 2.17 1blqA28 VAL 45 HG13 -0.06 -0.03 0.02 -0.04 0.97 0.86 1blqA28 VAL 45 HG23 -0.14 -0.01 -0.09 -0.04 0.95 0.67 1blqA28 MET 46 H -0.02 0.18 -0.43 -0.55 8.47 7.65 1blqA28 MET 46 HA -0.01 0.16 0.66 -0.75 4.52 4.57 1blqA28 MET 46 HB2 -0.00 0.08 0.08 -0.04 2.15 2.27 1blqA28 MET 46 HB3 0.00 -0.03 -0.03 -0.04 2.03 1.93 1blqA28 MET 46 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 1blqA28 MET 46 HG3 0.01 0.03 -0.02 -0.04 2.56 2.54 1blqA28 MET 46 HE3 0.02 0.02 0.00 -0.04 2.10 2.10 1blqA28 ARG 47 H -0.00 0.26 -0.30 -0.55 8.46 7.87 1blqA28 ARG 47 HA 0.00 -0.14 0.59 -0.75 4.34 4.03 1blqA28 ARG 47 HB2 0.00 0.17 0.33 -0.04 1.90 2.36 1blqA28 ARG 47 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 1blqA28 ARG 47 HG2 0.00 -0.52 0.11 -0.04 1.67 1.23 1blqA28 ARG 47 HG3 0.00 0.15 -0.16 -0.04 1.67 1.63 1blqA28 ARG 47 HD2 0.01 0.06 -0.07 -0.04 3.22 3.18 1blqA28 ARG 47 HD3 0.01 -0.09 0.01 -0.04 3.22 3.10 1blqA28 MET 48 H -0.00 0.14 -1.00 -0.55 8.47 7.05 1blqA28 MET 48 HA 0.01 -0.04 0.28 -0.75 4.52 4.02 1blqA28 MET 48 HB2 -0.01 0.17 0.01 -0.04 2.15 2.28 1blqA28 MET 48 HB3 0.00 -0.07 -0.08 -0.04 2.03 1.84 1blqA28 MET 48 HG2 0.02 -0.06 0.00 -0.04 2.63 2.55 1blqA28 MET 48 HG3 -0.00 -0.04 -0.02 -0.04 2.56 2.46 1blqA28 MET 48 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 1blqA28 LEU 49 H 0.00 0.04 -0.76 -0.55 8.37 7.11 1blqA28 LEU 49 HA 0.01 0.10 0.61 -0.75 4.35 4.32 1blqA28 LEU 49 HB2 0.00 -0.12 0.04 -0.04 1.64 1.52 1blqA28 LEU 49 HB3 0.00 -0.00 0.00 -0.04 1.64 1.60 1blqA28 LEU 49 HG 0.00 -0.05 -0.12 -0.04 1.64 1.43 1blqA28 LEU 49 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 1blqA28 LEU 49 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1blqA28 GLY 50 H 0.00 -0.10 0.02 -0.55 8.43 7.81 1blqA28 GLY 50 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1blqA28 GLY 50 HA3 0.00 0.14 0.79 -0.51 4.01 4.44 1blqA28 GLN 51 H 0.00 0.06 0.13 -0.55 8.47 8.11 1blqA28 GLN 51 HA 0.00 0.25 0.85 -0.75 4.36 4.71 1blqA28 GLN 51 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 1blqA28 GLN 51 HB3 0.00 -0.02 0.23 -0.04 2.02 2.18 1blqA28 GLN 51 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 1blqA28 GLN 51 HG3 0.00 0.02 0.12 -0.04 2.39 2.50 1blqA28 GLN 51 HE21 0.00 -0.01 0.02 -0.04 6.97 6.95 1blqA28 GLN 51 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1blqA28 ASN 52 H 0.00 0.09 0.14 -0.55 8.53 8.22 1blqA28 ASN 52 HA 0.00 0.19 0.73 -0.75 4.76 4.93 1blqA28 ASN 52 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 1blqA28 ASN 52 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.69 1blqA28 ASN 52 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 1blqA28 ASN 52 HD22 0.00 0.01 0.02 -0.04 7.74 7.72 1blqA28 PRO 53 HA 0.00 -0.01 0.44 -0.51 4.44 4.36 1blqA28 PRO 53 HB2 0.00 0.12 0.17 -0.04 2.28 2.54 1blqA28 PRO 53 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1blqA28 PRO 53 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1blqA28 PRO 53 HG3 0.00 0.07 -0.03 -0.04 2.03 2.02 1blqA28 PRO 53 HD2 0.00 -0.03 -0.14 -0.04 3.68 3.47 1blqA28 PRO 53 HD3 0.00 0.01 0.19 -0.04 3.65 3.80 1blqA28 THR 54 H 0.00 0.08 0.24 -0.55 8.28 8.05 1blqA28 THR 54 HA 0.00 0.31 0.68 -0.75 4.39 4.63 1blqA28 THR 54 HB 0.00 0.08 0.16 -0.04 4.32 4.53 1blqA28 THR 54 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 1blqA28 LYS 55 H 0.00 0.15 0.18 -0.55 8.42 8.20 1blqA28 LYS 55 HA 0.00 0.37 0.72 -0.75 4.32 4.66 1blqA28 LYS 55 HB2 0.01 -0.01 -0.04 -0.04 1.87 1.79 1blqA28 LYS 55 HB3 0.01 0.07 0.07 -0.04 1.79 1.89 1blqA28 LYS 55 HG2 0.00 -0.10 0.13 -0.04 1.46 1.45 1blqA28 LYS 55 HG3 0.00 0.05 -0.33 -0.04 1.46 1.14 1blqA28 LYS 55 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1blqA28 LYS 55 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1blqA28 LYS 55 HE2 0.00 -0.06 -0.09 -0.04 2.99 2.80 1blqA28 LYS 55 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1blqA28 GLU 56 H 0.00 0.10 0.13 -0.55 8.60 8.28 1blqA28 GLU 56 HA 0.00 0.17 0.55 -0.75 4.29 4.26 1blqA28 GLU 56 HB2 0.00 0.08 0.05 -0.04 2.09 2.18 1blqA28 GLU 56 HB3 0.00 0.05 0.10 -0.04 1.99 2.11 1blqA28 GLU 56 HG2 0.00 0.08 0.08 -0.04 2.34 2.45 1blqA28 GLU 56 HG3 0.00 -0.33 0.16 -0.04 2.34 2.14 1blqA28 GLU 57 H 0.00 0.02 -0.19 -0.55 8.60 7.88 1blqA28 GLU 57 HA 0.00 0.14 0.44 -0.75 4.29 4.11 1blqA28 GLU 57 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1blqA28 GLU 57 HB3 0.00 -0.22 0.13 -0.04 1.99 1.85 1blqA28 GLU 57 HG2 0.00 0.05 -0.07 -0.04 2.34 2.29 1blqA28 GLU 57 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 1blqA28 LEU 58 H 0.00 0.15 -0.63 -0.55 8.37 7.35 1blqA28 LEU 58 HA 0.00 0.08 0.43 -0.75 4.35 4.11 1blqA28 LEU 58 HB2 -0.00 0.19 0.12 -0.04 1.64 1.92 1blqA28 LEU 58 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 1blqA28 LEU 58 HG -0.00 -0.00 -0.13 -0.04 1.64 1.46 1blqA28 LEU 58 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.83 1blqA28 LEU 58 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 1blqA28 ASP 59 H 0.00 0.25 -0.78 -0.55 8.40 7.33 1blqA28 ASP 59 HA 0.00 0.01 0.41 -0.75 4.63 4.30 1blqA28 ASP 59 HB2 0.00 0.09 0.21 -0.04 2.71 2.97 1blqA28 ASP 59 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 1blqA28 ALA 60 H 0.00 0.29 -0.30 -0.55 8.40 7.85 1blqA28 ALA 60 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1blqA28 ALA 60 HB3 0.00 0.05 0.08 -0.04 1.41 1.49 1blqA28 ILE 61 H 0.00 0.20 -0.23 -0.55 8.25 7.68 1blqA28 ILE 61 HA 0.01 0.09 0.38 -0.75 4.18 3.90 1blqA28 ILE 61 HB 0.01 0.05 -0.03 -0.04 1.89 1.88 1blqA28 ILE 61 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 1blqA28 ILE 61 HG13 0.00 -0.07 0.04 -0.04 1.21 1.14 1blqA28 ILE 61 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1blqA28 ILE 61 HD13 0.01 0.10 0.06 -0.04 0.88 1.00 1blqA28 ILE 62 H 0.01 0.45 -0.26 -0.55 8.25 7.90 1blqA28 ILE 62 HA 0.01 -0.03 0.29 -0.75 4.18 3.69 1blqA28 ILE 62 HB 0.00 0.10 0.11 -0.04 1.89 2.07 1blqA28 ILE 62 HG12 -0.00 0.10 -0.01 -0.04 1.49 1.54 1blqA28 ILE 62 HG13 -0.01 -0.08 -0.15 -0.04 1.21 0.93 1blqA28 ILE 62 HG23 0.00 -0.04 -0.01 -0.04 0.93 0.84 1blqA28 ILE 62 HD13 -0.02 -0.03 -0.24 -0.04 0.88 0.55 1blqA28 GLU 63 H 0.01 0.31 -1.01 -0.55 8.60 7.35 1blqA28 GLU 63 HA 0.01 0.07 0.59 -0.75 4.29 4.20 1blqA28 GLU 63 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1blqA28 GLU 63 HB3 0.00 0.15 0.13 -0.04 1.99 2.23 1blqA28 GLU 63 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.20 1blqA28 GLU 63 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 1blqA28 GLU 64 H 0.01 0.36 -0.03 -0.55 8.60 8.40 1blqA28 GLU 64 HA 0.01 0.12 0.57 -0.75 4.29 4.23 1blqA28 GLU 64 HB2 0.00 -0.02 0.17 -0.04 2.09 2.19 1blqA28 GLU 64 HB3 0.00 -0.01 0.09 -0.04 1.99 2.02 1blqA28 GLU 64 HG2 0.01 0.31 -0.01 -0.04 2.34 2.61 1blqA28 GLU 64 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1blqA28 VAL 65 H 0.01 0.13 -1.03 -0.55 8.24 6.80 1blqA28 VAL 65 HA 0.02 0.13 0.63 -0.75 4.13 4.16 1blqA28 VAL 65 HB 0.05 -0.17 -0.12 -0.04 2.12 1.83 1blqA28 VAL 65 HG13 0.02 0.10 -0.18 -0.04 0.97 0.86 1blqA28 VAL 65 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1blqA28 ASP 66 H 0.02 0.41 0.04 -0.55 8.40 8.31 1blqA28 ASP 66 HA 0.02 -0.05 0.69 -0.75 4.63 4.54 1blqA28 ASP 66 HB2 0.01 0.22 0.38 -0.04 2.71 3.28 1blqA28 ASP 66 HB3 0.01 0.09 0.42 -0.04 2.70 3.18 1blqA28 GLU 67 H 0.02 0.35 0.17 -0.55 8.60 8.59 1blqA28 GLU 67 HA 0.01 0.18 0.38 -0.75 4.29 4.10 1blqA28 GLU 67 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 1blqA28 GLU 67 HB3 0.02 -0.08 0.07 -0.04 1.99 1.95 1blqA28 GLU 67 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.12 1blqA28 GLU 67 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1blqA28 ASP 68 H 0.02 -0.03 -0.20 -0.55 8.40 7.64 1blqA28 ASP 68 HA 0.01 0.09 0.34 -0.75 4.63 4.31 1blqA28 ASP 68 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 1blqA28 ASP 68 HB3 0.01 -0.22 0.04 -0.04 2.70 2.50 1blqA28 GLY 69 H 0.01 -0.14 -0.11 -0.55 8.43 7.65 1blqA28 GLY 69 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 1blqA28 GLY 69 HA3 0.01 0.29 0.92 -0.51 4.01 4.71 1blqA28 SER 70 H 0.01 -0.11 0.12 -0.55 8.46 7.94 1blqA28 SER 70 HA 0.00 0.30 0.83 -0.75 4.49 4.87 1blqA28 SER 70 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 1blqA28 SER 70 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 1blqA28 GLY 71 H 0.00 0.05 -0.02 -0.55 8.43 7.92 1blqA28 GLY 71 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 1blqA28 GLY 71 HA3 0.00 0.07 0.47 -0.51 4.01 4.04 1blqA28 THR 72 H 0.00 0.00 0.02 -0.55 8.28 7.75 1blqA28 THR 72 HA -0.02 0.38 0.82 -0.75 4.39 4.81 1blqA28 THR 72 HB -0.00 -0.03 -0.21 -0.04 4.32 4.03 1blqA28 THR 72 HG23 0.00 0.01 -0.49 -0.04 1.22 0.71 1blqA28 ILE 73 H -0.02 0.06 0.30 -0.55 8.25 8.04 1blqA28 ILE 73 HA 0.02 0.09 0.66 -0.75 4.18 4.21 1blqA28 ILE 73 HB -0.24 0.05 -0.04 -0.04 1.89 1.63 1blqA28 ILE 73 HG12 -0.02 0.23 -0.50 -0.04 1.49 1.16 1blqA28 ILE 73 HG13 -0.11 0.04 -0.45 -0.04 1.21 0.65 1blqA28 ILE 73 HG23 0.12 -0.03 0.08 -0.04 0.93 1.07 1blqA28 ILE 73 HD13 -0.13 0.02 -0.16 -0.04 0.88 0.57 1blqA28 ASP 74 H 0.11 0.02 0.29 -0.55 8.40 8.27 1blqA28 ASP 74 HA 0.23 0.59 0.78 -0.75 4.63 5.47 1blqA28 ASP 74 HB2 0.09 0.09 -0.18 -0.04 2.71 2.67 1blqA28 ASP 74 HB3 0.12 -0.20 0.04 -0.04 2.70 2.61 1blqA28 PHE 75 H 0.41 0.45 0.20 -0.55 8.34 8.84 1blqA28 PHE 75 HA 0.40 0.05 0.29 -0.75 4.62 4.61 1blqA28 PHE 75 HB2 0.07 0.08 0.17 -0.04 3.15 3.42 1blqA28 PHE 75 HB3 0.10 0.04 -0.00 -0.04 3.06 3.16 1blqA28 PHE 75 HD2 -0.06 0.05 0.06 -0.04 7.28 7.28 1blqA28 PHE 75 HE2 -0.28 -0.01 -0.13 -0.04 7.38 6.92 1blqA28 PHE 75 HZ 0.20 0.01 -0.18 -0.04 7.32 7.31 1blqA28 GLU 76 H 0.21 -0.05 -0.67 -0.55 8.60 7.53 1blqA28 GLU 76 HA 0.12 0.17 0.50 -0.75 4.29 4.33 1blqA28 GLU 76 HB2 0.10 0.03 0.06 -0.04 2.09 2.23 1blqA28 GLU 76 HB3 0.09 -0.13 0.10 -0.04 1.99 2.00 1blqA28 GLU 76 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 1blqA28 GLU 76 HG3 0.06 0.04 -0.09 -0.04 2.34 2.30 1blqA28 GLU 77 H 0.10 -0.00 0.05 -0.55 8.60 8.21 1blqA28 GLU 77 HA 0.04 0.18 0.66 -0.75 4.29 4.42 1blqA28 GLU 77 HB2 0.07 -0.16 0.21 -0.04 2.09 2.17 1blqA28 GLU 77 HB3 0.06 0.05 -0.03 -0.04 1.99 2.03 1blqA28 GLU 77 HG2 0.03 0.13 0.13 -0.04 2.34 2.58 1blqA28 GLU 77 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 1blqA28 PHE 78 H 0.17 0.06 0.18 -0.55 8.34 8.19 1blqA28 PHE 78 HA -0.16 0.03 0.28 -0.75 4.62 4.02 1blqA28 PHE 78 HB2 -0.16 -0.18 0.04 -0.04 3.15 2.80 1blqA28 PHE 78 HB3 -0.33 0.07 -0.21 -0.04 3.06 2.54 1blqA28 PHE 78 HD2 -0.92 -0.01 -0.12 -0.04 7.28 6.19 1blqA28 PHE 78 HE2 -0.79 0.02 -0.09 -0.04 7.38 6.49 1blqA28 PHE 78 HZ -0.40 0.03 -0.07 -0.04 7.32 6.84 1blqA28 LEU 79 H 0.02 0.13 -0.97 -0.55 8.37 7.00 1blqA28 LEU 79 HA -0.25 0.03 0.43 -0.75 4.35 3.81 1blqA28 LEU 79 HB2 0.06 0.36 0.07 -0.04 1.64 2.09 1blqA28 LEU 79 HB3 0.02 -0.00 -0.09 -0.04 1.64 1.53 1blqA28 LEU 79 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1blqA28 LEU 79 HD13 -0.01 -0.06 -0.07 -0.04 0.93 0.75 1blqA28 LEU 79 HD23 0.20 0.02 -0.01 -0.04 0.89 1.06 1blqA28 VAL 80 H -0.02 0.30 0.00 -0.55 8.24 7.98 1blqA28 VAL 80 HA -0.02 0.01 0.41 -0.75 4.13 3.78 1blqA28 VAL 80 HB 0.01 -0.00 0.18 -0.04 2.12 2.27 1blqA28 VAL 80 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 1blqA28 VAL 80 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 1blqA28 MET 81 H -0.11 0.38 -0.58 -0.55 8.47 7.62 1blqA28 MET 81 HA -0.07 0.07 0.44 -0.75 4.52 4.21 1blqA28 MET 81 HB2 -0.05 -0.04 -0.05 -0.04 2.15 1.97 1blqA28 MET 81 HB3 -0.25 0.10 0.03 -0.04 2.03 1.86 1blqA28 MET 81 HG2 -0.06 0.00 0.02 -0.04 2.63 2.55 1blqA28 MET 81 HG3 -0.02 -0.02 -0.09 -0.04 2.56 2.39 1blqA28 MET 81 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 1blqA28 MET 82 H -0.33 0.42 -0.10 -0.55 8.47 7.91 1blqA28 MET 82 HA -0.18 0.02 0.34 -0.75 4.52 3.94 1blqA28 MET 82 HB2 -0.45 0.12 0.19 -0.04 2.15 1.96 1blqA28 MET 82 HB3 -0.13 0.00 -0.06 -0.04 2.03 1.80 1blqA28 MET 82 HG2 -0.26 -0.02 0.02 -0.04 2.63 2.33 1blqA28 MET 82 HG3 -0.36 -0.03 -0.00 -0.04 2.56 2.13 1blqA28 MET 82 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 1blqA28 VAL 83 H -0.08 0.49 -0.24 -0.55 8.24 7.87 1blqA28 VAL 83 HA 0.04 -0.05 0.27 -0.75 4.13 3.64 1blqA28 VAL 83 HB -0.01 0.08 0.09 -0.04 2.12 2.24 1blqA28 VAL 83 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1blqA28 VAL 83 HG23 0.07 -0.03 0.04 -0.04 0.95 0.98 1blqA28 ARG 84 H -0.05 0.26 -0.63 -0.55 8.46 7.48 1blqA28 ARG 84 HA -0.03 -0.04 0.33 -0.75 4.34 3.86 1blqA28 ARG 84 HB2 -0.05 0.27 0.23 -0.04 1.90 2.31 1blqA28 ARG 84 HB3 -0.04 -0.13 0.14 -0.04 1.80 1.73 1blqA28 ARG 84 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 1blqA28 ARG 84 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1blqA28 ARG 84 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1blqA28 ARG 84 HD3 -0.03 0.10 0.07 -0.04 3.22 3.32 1blqA28 GLN 85 H -0.04 0.20 -0.06 -0.55 8.47 8.02 1blqA28 GLN 85 HA -0.03 0.12 0.65 -0.75 4.36 4.35 1blqA28 GLN 85 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.14 1blqA28 GLN 85 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.98 1blqA28 GLN 85 HG2 -0.04 0.12 0.13 -0.04 2.40 2.57 1blqA28 GLN 85 HG3 -0.03 -0.07 0.09 -0.04 2.39 2.35 1blqA28 GLN 85 HE21 -0.07 0.05 -0.03 -0.04 6.97 6.87 1blqA28 GLN 85 HE22 -0.05 -0.07 -0.01 -0.04 7.69 7.52 1blqA28 MET 86 H -0.04 0.50 -0.10 -0.55 8.47 8.27 1blqA28 MET 86 HA 0.00 0.08 0.53 -0.75 4.52 4.38 1blqA28 MET 86 HB2 -0.10 0.17 0.19 -0.04 2.15 2.37 1blqA28 MET 86 HB3 -0.06 -0.29 0.01 -0.04 2.03 1.64 1blqA28 MET 86 HG2 0.02 0.31 -0.03 -0.04 2.63 2.88 1blqA28 MET 86 HG3 0.01 0.02 0.07 -0.04 2.56 2.62 1blqA28 MET 86 HE3 0.09 0.06 -0.40 -0.04 2.10 1.81 1blqA28 LYS 87 H 0.01 0.19 0.22 -0.55 8.42 8.29 1blqA28 LYS 87 HA -0.01 0.14 0.46 -0.75 4.32 4.16 1blqA28 LYS 87 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 1blqA28 LYS 87 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 1blqA28 LYS 87 HG2 -0.01 0.09 0.01 -0.04 1.46 1.51 1blqA28 LYS 87 HG3 0.01 0.01 0.12 -0.04 1.46 1.55 1blqA28 LYS 87 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1blqA28 LYS 87 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1blqA28 LYS 87 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1blqA28 LYS 87 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1blqA28 GLU 88 H 0.04 0.04 -0.15 -0.55 8.60 7.98 1blqA28 GLU 88 HA 0.02 0.10 0.37 -0.75 4.29 4.03 1blqA28 GLU 88 HB2 0.15 -0.04 -0.03 -0.04 2.09 2.12 1blqA28 GLU 88 HB3 0.16 0.04 0.02 -0.04 1.99 2.17 1blqA28 GLU 88 HG2 0.07 0.01 -0.02 -0.04 2.34 2.35 1blqA28 GLU 88 HG3 0.16 -0.02 0.02 -0.04 2.34 2.46 1blqA28 ASP 89 H -0.07 0.17 -0.93 -0.55 8.40 7.03 1blqA28 ASP 89 HA -0.10 0.10 0.25 -0.75 4.63 4.12 1blqA28 ASP 89 HB2 -0.05 0.06 -0.55 -0.04 2.71 2.13 1blqA28 ASP 89 HB3 -0.07 -0.06 0.33 -0.04 2.70 2.86 1blqA28 ALA 90 H -0.32 0.00 -0.18 -0.55 8.40 7.35 1blqA28 ALA 90 HA -0.53 0.19 0.37 -0.75 4.34 3.62 1blqA28 ALA 90 HB3 -1.81 0.01 0.02 -0.04 1.41 -0.42