============================================================================= 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 -10.504 7.775 6.684 -99.200 -91.000 PHE 22 1.000 -0.280 5.846 -3.912 -99.200 -91.000 PHE 26 1.000 0.854 2.611 -7.397 -99.200 -91.000 PHE 29 1.000 4.629 -1.862 -3.164 -99.200 -91.000 PHE 75 1.000 -3.748 1.655 -11.708 -99.200 -91.000 PHE 78 1.000 0.826 0.538 -1.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqA4 ALA 1 HA -0.00 -0.05 0.22 -0.75 4.34 3.76 1npqA4 ALA 1 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.35 1npqA4 SER 2 H -0.00 0.25 0.13 -0.55 8.46 8.30 1npqA4 SER 2 HA 0.00 0.01 0.44 -0.75 4.49 4.19 1npqA4 SER 2 HB2 0.00 0.18 -0.42 -0.04 3.95 3.67 1npqA4 SER 2 HB3 0.00 0.01 -0.14 -0.04 3.93 3.75 1npqA4 MET 3 H 0.00 -0.01 0.11 -0.55 8.47 8.03 1npqA4 MET 3 HA 0.00 0.29 0.98 -0.75 4.52 5.04 1npqA4 MET 3 HB2 0.00 -0.07 0.11 -0.04 2.15 2.15 1npqA4 MET 3 HB3 0.00 0.05 0.04 -0.04 2.03 2.09 1npqA4 MET 3 HG2 0.00 0.08 -0.06 -0.04 2.63 2.61 1npqA4 MET 3 HG3 0.00 -0.10 -0.50 -0.04 2.56 1.92 1npqA4 MET 3 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 1npqA4 THR 4 H 0.00 0.05 0.08 -0.55 8.28 7.86 1npqA4 THR 4 HA 0.01 0.07 0.49 -0.75 4.39 4.21 1npqA4 THR 4 HB 0.01 0.39 0.05 -0.04 4.32 4.73 1npqA4 THR 4 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 1npqA4 ASP 5 H 0.01 0.28 0.16 -0.55 8.40 8.29 1npqA4 ASP 5 HA 0.01 0.22 0.93 -0.75 4.63 5.03 1npqA4 ASP 5 HB2 0.01 0.09 0.08 -0.04 2.71 2.84 1npqA4 ASP 5 HB3 0.01 0.01 0.18 -0.04 2.70 2.85 1npqA4 GLN 6 H 0.02 0.14 -0.03 -0.55 8.47 8.05 1npqA4 GLN 6 HA 0.04 0.11 0.36 -0.75 4.36 4.12 1npqA4 GLN 6 HB2 0.03 0.09 0.03 -0.04 2.15 2.26 1npqA4 GLN 6 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1npqA4 GLN 6 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1npqA4 GLN 6 HG3 0.01 -0.09 -0.14 -0.04 2.39 2.12 1npqA4 GLN 6 HE21 -0.00 -0.15 -0.04 -0.04 6.97 6.74 1npqA4 GLN 6 HE22 -0.02 0.25 -0.01 -0.04 7.69 7.87 1npqA4 GLN 7 H 0.02 0.09 -0.64 -0.55 8.47 7.39 1npqA4 GLN 7 HA 0.00 0.07 0.27 -0.75 4.36 3.95 1npqA4 GLN 7 HB2 0.02 -0.05 -0.18 -0.04 2.15 1.91 1npqA4 GLN 7 HB3 0.02 -0.02 -0.14 -0.04 2.02 1.84 1npqA4 GLN 7 HG2 0.02 0.11 -0.04 -0.04 2.40 2.45 1npqA4 GLN 7 HG3 0.02 -0.07 -0.04 -0.04 2.39 2.26 1npqA4 GLN 7 HE21 0.05 -0.12 -0.05 -0.04 6.97 6.82 1npqA4 GLN 7 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1npqA4 ALA 8 H 0.01 0.44 -0.25 -0.55 8.40 8.06 1npqA4 ALA 8 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1npqA4 ALA 8 HB3 0.00 0.05 0.10 -0.04 1.41 1.53 1npqA4 GLU 9 H 0.02 0.27 -0.04 -0.55 8.60 8.31 1npqA4 GLU 9 HA -0.03 0.08 0.33 -0.75 4.29 3.92 1npqA4 GLU 9 HB2 0.12 0.08 0.04 -0.04 2.09 2.28 1npqA4 GLU 9 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 1npqA4 GLU 9 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 1npqA4 GLU 9 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 1npqA4 ALA 10 H 0.06 0.37 -0.49 -0.55 8.40 7.79 1npqA4 ALA 10 HA 0.17 0.05 0.29 -0.75 4.34 4.09 1npqA4 ALA 10 HB3 -0.01 0.03 -0.16 -0.04 1.41 1.22 1npqA4 ARG 11 H -0.01 0.33 -0.18 -0.55 8.46 8.05 1npqA4 ARG 11 HA -0.04 -0.01 0.31 -0.75 4.34 3.85 1npqA4 ARG 11 HB2 -0.02 0.12 0.17 -0.04 1.90 2.13 1npqA4 ARG 11 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 1npqA4 ARG 11 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 1npqA4 ARG 11 HG3 -0.11 -0.04 0.06 -0.04 1.67 1.54 1npqA4 ARG 11 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.18 1npqA4 ARG 11 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1npqA4 ALA 12 H 0.01 0.24 -0.69 -0.55 8.40 7.42 1npqA4 ALA 12 HA -0.01 0.11 0.72 -0.75 4.34 4.41 1npqA4 ALA 12 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.35 1npqA4 PHE 13 H 0.13 0.39 0.04 -0.55 8.34 8.34 1npqA4 PHE 13 HA -0.01 0.01 0.49 -0.75 4.62 4.36 1npqA4 PHE 13 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.18 1npqA4 PHE 13 HB3 -0.02 -0.05 -0.02 -0.04 3.06 2.92 1npqA4 PHE 13 HD2 -0.02 -0.04 -0.02 -0.04 7.28 7.16 1npqA4 PHE 13 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1npqA4 PHE 13 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 1npqA4 LEU 14 H 0.10 0.31 -0.28 -0.55 8.37 7.96 1npqA4 LEU 14 HA 0.08 0.15 0.87 -0.75 4.35 4.70 1npqA4 LEU 14 HB2 0.04 0.04 -0.10 -0.04 1.64 1.58 1npqA4 LEU 14 HB3 0.04 -0.14 0.09 -0.04 1.64 1.59 1npqA4 LEU 14 HG 0.06 0.07 -0.13 -0.04 1.64 1.60 1npqA4 LEU 14 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1npqA4 LEU 14 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 1npqA4 SER 15 H 0.05 0.06 0.15 -0.55 8.46 8.17 1npqA4 SER 15 HA 0.03 0.26 0.62 -0.75 4.49 4.64 1npqA4 SER 15 HB2 0.03 -0.22 0.07 -0.04 3.95 3.80 1npqA4 SER 15 HB3 0.03 0.07 0.16 -0.04 3.93 4.14 1npqA4 GLU 16 H 0.03 0.23 0.19 -0.55 8.60 8.50 1npqA4 GLU 16 HA 0.04 0.13 0.38 -0.75 4.29 4.09 1npqA4 GLU 16 HB2 0.02 -0.01 0.16 -0.04 2.09 2.23 1npqA4 GLU 16 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1npqA4 GLU 16 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 1npqA4 GLU 16 HG3 0.02 0.06 0.11 -0.04 2.34 2.49 1npqA4 GLU 17 H 0.03 0.03 -0.51 -0.55 8.60 7.61 1npqA4 GLU 17 HA 0.03 0.10 0.40 -0.75 4.29 4.07 1npqA4 GLU 17 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 1npqA4 GLU 17 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 1npqA4 GLU 17 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1npqA4 GLU 17 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1npqA4 MET 18 H 0.05 0.14 -0.08 -0.55 8.47 8.04 1npqA4 MET 18 HA 0.08 0.06 0.35 -0.75 4.52 4.26 1npqA4 MET 18 HB2 0.05 -0.11 0.15 -0.04 2.15 2.20 1npqA4 MET 18 HB3 0.06 0.09 -0.06 -0.04 2.03 2.08 1npqA4 MET 18 HG2 0.04 0.03 0.02 -0.04 2.63 2.67 1npqA4 MET 18 HG3 0.08 0.00 0.10 -0.04 2.56 2.70 1npqA4 MET 18 HE3 0.02 0.01 -0.01 -0.04 2.10 2.09 1npqA4 ILE 19 H 0.09 0.23 -0.81 -0.55 8.25 7.21 1npqA4 ILE 19 HA 0.36 0.10 0.59 -0.75 4.18 4.47 1npqA4 ILE 19 HB 0.10 0.11 0.20 -0.04 1.89 2.25 1npqA4 ILE 19 HG12 0.05 -0.06 -0.04 -0.04 1.49 1.40 1npqA4 ILE 19 HG13 0.06 0.07 -0.19 -0.04 1.21 1.12 1npqA4 ILE 19 HG23 0.22 -0.02 -0.10 -0.04 0.93 0.99 1npqA4 ILE 19 HD13 0.04 0.04 -0.02 -0.04 0.88 0.90 1npqA4 ALA 20 H 0.07 0.68 0.20 -0.55 8.40 8.80 1npqA4 ALA 20 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1npqA4 ALA 20 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1npqA4 GLU 21 H 0.07 0.27 -0.75 -0.55 8.60 7.65 1npqA4 GLU 21 HA 0.00 0.10 0.64 -0.75 4.29 4.28 1npqA4 GLU 21 HB2 0.09 0.06 0.02 -0.04 2.09 2.22 1npqA4 GLU 21 HB3 0.07 -0.03 0.00 -0.04 1.99 1.98 1npqA4 GLU 21 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 1npqA4 GLU 21 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 1npqA4 PHE 22 H 0.20 0.28 -0.22 -0.55 8.34 8.04 1npqA4 PHE 22 HA 0.17 0.00 0.42 -0.75 4.62 4.47 1npqA4 PHE 22 HB2 0.21 -0.04 0.12 -0.04 3.15 3.40 1npqA4 PHE 22 HB3 0.03 0.23 0.42 -0.04 3.06 3.71 1npqA4 PHE 22 HD2 -0.18 -0.03 -0.00 -0.04 7.28 7.03 1npqA4 PHE 22 HE2 -0.77 -0.01 -0.08 -0.04 7.38 6.47 1npqA4 PHE 22 HZ -0.54 -0.06 -0.11 -0.04 7.32 6.57 1npqA4 LYS 23 H -0.50 0.44 -0.38 -0.55 8.42 7.42 1npqA4 LYS 23 HA -1.08 0.03 0.42 -0.75 4.32 2.93 1npqA4 LYS 23 HB2 -0.73 -0.00 0.01 -0.04 1.87 1.10 1npqA4 LYS 23 HB3 -0.30 0.14 -0.05 -0.04 1.79 1.54 1npqA4 LYS 23 HG2 -0.19 0.01 -0.01 -0.04 1.46 1.23 1npqA4 LYS 23 HG3 -0.21 -0.04 0.09 -0.04 1.46 1.26 1npqA4 LYS 23 HD2 -0.57 -0.02 -0.01 -0.04 1.69 1.04 1npqA4 LYS 23 HD3 -0.54 -0.00 -0.04 -0.04 1.68 1.06 1npqA4 LYS 23 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1npqA4 LYS 23 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1npqA4 ALA 24 H -0.14 0.32 -0.68 -0.55 8.40 7.35 1npqA4 ALA 24 HA -0.07 0.04 0.36 -0.75 4.34 3.91 1npqA4 ALA 24 HB3 -0.02 -0.01 0.18 -0.04 1.41 1.52 1npqA4 ALA 25 H -0.02 0.27 -0.02 -0.55 8.40 8.08 1npqA4 ALA 25 HA -0.19 0.07 0.52 -0.75 4.34 3.99 1npqA4 ALA 25 HB3 -0.53 0.03 0.06 -0.04 1.41 0.92 1npqA4 PHE 26 H 0.05 0.23 -0.94 -0.55 8.34 7.13 1npqA4 PHE 26 HA 0.02 -0.02 0.30 -0.75 4.62 4.16 1npqA4 PHE 26 HB2 -0.39 0.02 0.15 -0.04 3.15 2.89 1npqA4 PHE 26 HB3 -0.23 0.05 -0.02 -0.04 3.06 2.82 1npqA4 PHE 26 HD2 -0.38 0.03 -0.00 -0.04 7.28 6.88 1npqA4 PHE 26 HE2 -0.17 -0.01 0.01 -0.04 7.38 7.18 1npqA4 PHE 26 HZ -0.15 -0.12 0.06 -0.04 7.32 7.07 1npqA4 ASP 27 H -0.01 0.27 -0.48 -0.55 8.40 7.63 1npqA4 ASP 27 HA -0.09 0.09 0.58 -0.75 4.63 4.45 1npqA4 ASP 27 HB2 -0.04 0.09 0.12 -0.04 2.71 2.84 1npqA4 ASP 27 HB3 -0.06 -0.03 0.09 -0.04 2.70 2.66 1npqA4 MET 28 H -0.10 0.09 0.03 -0.55 8.47 7.95 1npqA4 MET 28 HA -0.07 0.08 0.32 -0.75 4.52 4.10 1npqA4 MET 28 HB2 -0.18 -0.04 0.15 -0.04 2.15 2.04 1npqA4 MET 28 HB3 -0.16 -0.02 -0.02 -0.04 2.03 1.80 1npqA4 MET 28 HG2 -0.07 0.00 0.03 -0.04 2.63 2.55 1npqA4 MET 28 HG3 -0.07 -0.01 0.04 -0.04 2.56 2.48 1npqA4 MET 28 HE3 -0.06 0.00 0.03 -0.04 2.10 2.03 1npqA4 PHE 29 H -0.07 0.50 -0.52 -0.55 8.34 7.71 1npqA4 PHE 29 HA -0.02 0.03 0.36 -0.75 4.62 4.24 1npqA4 PHE 29 HB2 -0.18 0.14 0.03 -0.04 3.15 3.10 1npqA4 PHE 29 HB3 -0.11 -0.14 -0.06 -0.04 3.06 2.71 1npqA4 PHE 29 HD2 -0.06 0.04 -0.41 -0.04 7.28 6.82 1npqA4 PHE 29 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 1npqA4 PHE 29 HZ 0.40 -0.02 -0.05 -0.04 7.32 7.61 1npqA4 ASP 30 H -0.03 0.30 -0.09 -0.55 8.40 8.02 1npqA4 ASP 30 HA -0.03 -0.13 0.39 -0.75 4.63 4.10 1npqA4 ASP 30 HB2 -0.15 0.26 0.17 -0.04 2.71 2.94 1npqA4 ASP 30 HB3 -0.10 -0.23 -0.01 -0.04 2.70 2.32 1npqA4 ALA 31 H -0.00 -0.03 0.27 -0.55 8.40 8.09 1npqA4 ALA 31 HA -0.01 0.29 0.67 -0.75 4.34 4.54 1npqA4 ALA 31 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1npqA4 ASP 32 H -0.01 -0.04 0.13 -0.55 8.40 7.93 1npqA4 ASP 32 HA -0.01 0.24 0.62 -0.75 4.63 4.73 1npqA4 ASP 32 HB2 -0.00 0.08 -0.03 -0.04 2.71 2.72 1npqA4 ASP 32 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 1npqA4 GLY 33 H -0.03 -0.13 -0.13 -0.55 8.43 7.60 1npqA4 GLY 33 HA2 -0.06 0.01 0.22 -0.51 4.01 3.67 1npqA4 GLY 33 HA3 -0.03 0.25 0.50 -0.51 4.01 4.22 1npqA4 GLY 34 H -0.02 -0.14 0.00 -0.55 8.43 7.73 1npqA4 GLY 34 HA2 0.04 0.06 0.32 -0.51 4.01 3.91 1npqA4 GLY 34 HA3 0.02 0.18 0.37 -0.51 4.01 4.07 1npqA4 GLY 35 H -0.01 -0.04 0.17 -0.55 8.43 8.01 1npqA4 GLY 35 HA2 0.02 0.19 0.56 -0.51 4.01 4.27 1npqA4 GLY 35 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1npqA4 ASP 36 H 0.01 -0.04 0.08 -0.55 8.40 7.89 1npqA4 ASP 36 HA -0.04 0.10 0.31 -0.75 4.63 4.25 1npqA4 ASP 36 HB2 0.03 0.19 -0.37 -0.04 2.71 2.51 1npqA4 ASP 36 HB3 0.03 -0.04 -0.09 -0.04 2.70 2.55 1npqA4 ILE 37 H -0.01 0.41 0.27 -0.55 8.25 8.36 1npqA4 ILE 37 HA -0.01 0.09 0.81 -0.75 4.18 4.32 1npqA4 ILE 37 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 1npqA4 ILE 37 HG12 -0.08 0.02 -0.18 -0.04 1.49 1.20 1npqA4 ILE 37 HG13 -0.17 -0.05 -0.08 -0.04 1.21 0.87 1npqA4 ILE 37 HG23 -0.10 0.02 -0.19 -0.04 0.93 0.62 1npqA4 ILE 37 HD13 -0.77 0.03 -0.04 -0.04 0.88 0.06 1npqA4 SER 38 H 0.03 0.07 0.18 -0.55 8.46 8.19 1npqA4 SER 38 HA 0.01 0.45 0.92 -0.75 4.49 5.11 1npqA4 SER 38 HB2 0.02 -0.25 0.19 -0.04 3.95 3.87 1npqA4 SER 38 HB3 0.01 0.15 0.20 -0.04 3.93 4.25 1npqA4 THR 39 H 0.02 0.24 0.20 -0.55 8.28 8.19 1npqA4 THR 39 HA 0.03 0.14 0.48 -0.75 4.39 4.29 1npqA4 THR 39 HB 0.02 0.03 0.05 -0.04 4.32 4.38 1npqA4 THR 39 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1npqA4 LYS 40 H 0.03 0.09 -0.01 -0.55 8.42 7.98 1npqA4 LYS 40 HA 0.04 0.14 0.51 -0.75 4.32 4.25 1npqA4 LYS 40 HB2 0.02 0.00 0.11 -0.04 1.87 1.97 1npqA4 LYS 40 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 1npqA4 LYS 40 HG2 0.03 0.04 -0.04 -0.04 1.46 1.44 1npqA4 LYS 40 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1npqA4 LYS 40 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1npqA4 LYS 40 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1npqA4 LYS 40 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1npqA4 LYS 40 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1npqA4 GLU 41 H 0.06 -0.04 -0.27 -0.55 8.60 7.80 1npqA4 GLU 41 HA 0.10 0.18 0.42 -0.75 4.29 4.23 1npqA4 GLU 41 HB2 0.09 -0.08 0.11 -0.04 2.09 2.17 1npqA4 GLU 41 HB3 0.19 0.16 0.05 -0.04 1.99 2.35 1npqA4 GLU 41 HG2 0.05 0.06 0.11 -0.04 2.34 2.52 1npqA4 GLU 41 HG3 0.04 -0.16 0.16 -0.04 2.34 2.33 1npqA4 LEU 42 H 0.12 0.14 -0.67 -0.55 8.37 7.42 1npqA4 LEU 42 HA 0.51 0.11 0.53 -0.75 4.35 4.74 1npqA4 LEU 42 HB2 0.10 0.11 0.13 -0.04 1.64 1.95 1npqA4 LEU 42 HB3 0.12 0.02 -0.01 -0.04 1.64 1.73 1npqA4 LEU 42 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 1npqA4 LEU 42 HD13 0.33 -0.01 -0.02 -0.04 0.93 1.20 1npqA4 LEU 42 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.77 1npqA4 GLY 43 H 0.08 0.35 0.02 -0.55 8.43 8.33 1npqA4 GLY 43 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1npqA4 GLY 43 HA3 0.04 0.06 0.29 -0.51 4.01 3.90 1npqA4 THR 44 H 0.06 0.21 -0.80 -0.55 8.28 7.20 1npqA4 THR 44 HA 0.01 0.05 0.35 -0.75 4.39 4.04 1npqA4 THR 44 HB 0.04 0.18 0.08 -0.04 4.32 4.58 1npqA4 THR 44 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 1npqA4 VAL 45 H -0.07 0.32 0.02 -0.55 8.24 7.96 1npqA4 VAL 45 HA -0.12 0.07 0.35 -0.75 4.13 3.68 1npqA4 VAL 45 HB -0.41 0.04 0.03 -0.04 2.12 1.74 1npqA4 VAL 45 HG13 -0.69 0.05 0.03 -0.04 0.97 0.32 1npqA4 VAL 45 HG23 -0.28 -0.02 -0.00 -0.04 0.95 0.60 1npqA4 MET 46 H 0.01 0.53 -0.39 -0.55 8.47 8.07 1npqA4 MET 46 HA 0.02 0.00 0.48 -0.75 4.52 4.28 1npqA4 MET 46 HB2 0.07 0.15 -0.13 -0.04 2.15 2.21 1npqA4 MET 46 HB3 0.05 -0.06 -0.15 -0.04 2.03 1.83 1npqA4 MET 46 HG2 0.11 -0.02 -0.04 -0.04 2.63 2.64 1npqA4 MET 46 HG3 0.20 0.04 -0.06 -0.04 2.56 2.70 1npqA4 MET 46 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.12 1npqA4 ARG 47 H 0.01 0.48 -0.25 -0.55 8.46 8.14 1npqA4 ARG 47 HA 0.01 0.40 0.69 -0.75 4.34 4.68 1npqA4 ARG 47 HB2 0.00 0.20 0.24 -0.04 1.90 2.31 1npqA4 ARG 47 HB3 0.00 -0.11 0.07 -0.04 1.80 1.72 1npqA4 ARG 47 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 1npqA4 ARG 47 HG3 0.02 -0.07 0.08 -0.04 1.67 1.66 1npqA4 ARG 47 HD2 0.01 0.05 -0.07 -0.04 3.22 3.17 1npqA4 ARG 47 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.11 1npqA4 MET 48 H -0.02 0.39 -0.15 -0.55 8.47 8.14 1npqA4 MET 48 HA -0.01 0.13 0.65 -0.75 4.52 4.53 1npqA4 MET 48 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.19 1npqA4 MET 48 HB3 -0.02 -0.02 0.05 -0.04 2.03 2.00 1npqA4 MET 48 HG2 -0.05 0.06 -0.14 -0.04 2.63 2.46 1npqA4 MET 48 HG3 -0.05 0.16 -0.07 -0.04 2.56 2.56 1npqA4 MET 48 HE3 -0.10 0.00 -0.02 -0.04 2.10 1.94 1npqA4 LEU 49 H -0.01 0.05 -0.70 -0.55 8.37 7.16 1npqA4 LEU 49 HA -0.02 0.17 0.95 -0.75 4.35 4.70 1npqA4 LEU 49 HB2 -0.01 0.08 0.18 -0.04 1.64 1.85 1npqA4 LEU 49 HB3 -0.01 -0.10 0.01 -0.04 1.64 1.50 1npqA4 LEU 49 HG -0.06 0.10 -0.09 -0.04 1.64 1.55 1npqA4 LEU 49 HD13 -0.05 -0.05 -0.04 -0.04 0.93 0.74 1npqA4 LEU 49 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.86 1npqA4 GLY 50 H 0.00 0.30 0.02 -0.55 8.43 8.20 1npqA4 GLY 50 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1npqA4 GLY 50 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 1npqA4 GLN 51 H 0.01 0.04 0.20 -0.55 8.47 8.18 1npqA4 GLN 51 HA 0.02 0.01 0.47 -0.75 4.36 4.10 1npqA4 GLN 51 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 1npqA4 GLN 51 HB3 0.03 -0.09 0.10 -0.04 2.02 2.01 1npqA4 GLN 51 HG2 0.03 -0.04 0.07 -0.04 2.40 2.42 1npqA4 GLN 51 HG3 0.04 -0.01 0.05 -0.04 2.39 2.44 1npqA4 GLN 51 HE21 0.04 0.01 -0.02 -0.04 6.97 6.95 1npqA4 GLN 51 HE22 0.03 0.00 -0.02 -0.04 7.69 7.65 1npqA4 ASN 52 H 0.01 0.04 0.07 -0.55 8.53 8.10 1npqA4 ASN 52 HA 0.01 0.21 0.62 -0.75 4.76 4.85 1npqA4 ASN 52 HB2 0.01 0.11 -0.15 -0.04 2.88 2.81 1npqA4 ASN 52 HB3 0.01 -0.09 0.18 -0.04 2.79 2.85 1npqA4 ASN 52 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1npqA4 ASN 52 HD22 0.00 -0.03 0.01 -0.04 7.74 7.69 1npqA4 PRO 53 HA 0.01 0.01 0.51 -0.51 4.44 4.47 1npqA4 PRO 53 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1npqA4 PRO 53 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1npqA4 PRO 53 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 1npqA4 PRO 53 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 1npqA4 PRO 53 HD2 0.03 0.23 -0.28 -0.04 3.68 3.62 1npqA4 PRO 53 HD3 0.03 -0.02 -0.00 -0.04 3.65 3.61 1npqA4 THR 54 H 0.01 0.14 0.24 -0.55 8.28 8.12 1npqA4 THR 54 HA 0.01 0.19 0.34 -0.75 4.39 4.18 1npqA4 THR 54 HB 0.01 -0.11 0.22 -0.04 4.32 4.39 1npqA4 THR 54 HG23 0.01 0.08 0.12 -0.04 1.22 1.38 1npqA4 LYS 55 H 0.01 0.20 0.17 -0.55 8.42 8.25 1npqA4 LYS 55 HA 0.01 0.13 0.43 -0.75 4.32 4.14 1npqA4 LYS 55 HB2 0.01 0.05 0.17 -0.04 1.87 2.07 1npqA4 LYS 55 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 1npqA4 LYS 55 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1npqA4 LYS 55 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1npqA4 LYS 55 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1npqA4 LYS 55 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.53 1npqA4 LYS 55 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1npqA4 LYS 55 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1npqA4 CYS 56 H 0.01 0.11 -0.07 -0.55 8.50 8.00 1npqA4 CYS 56 HA 0.00 0.11 0.36 -0.75 4.58 4.31 1npqA4 CYS 56 HB2 0.00 -0.00 0.09 -0.04 2.97 3.02 1npqA4 CYS 56 HB3 0.00 0.04 -0.06 -0.04 2.97 2.91 1npqA4 GLU 57 H 0.01 0.00 -0.63 -0.55 8.60 7.43 1npqA4 GLU 57 HA -0.00 0.12 0.35 -0.75 4.29 4.00 1npqA4 GLU 57 HB2 0.01 -0.10 0.03 -0.04 2.09 1.98 1npqA4 GLU 57 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 1npqA4 GLU 57 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1npqA4 GLU 57 HG3 0.00 -0.03 0.06 -0.04 2.34 2.34 1npqA4 LEU 58 H 0.01 0.55 -0.08 -0.55 8.37 8.30 1npqA4 LEU 58 HA 0.00 0.05 0.42 -0.75 4.35 4.06 1npqA4 LEU 58 HB2 0.02 0.06 0.10 -0.04 1.64 1.77 1npqA4 LEU 58 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 1npqA4 LEU 58 HG 0.02 0.02 0.03 -0.04 1.64 1.68 1npqA4 LEU 58 HD13 0.04 0.04 0.04 -0.04 0.93 1.01 1npqA4 LEU 58 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1npqA4 ASP 59 H 0.00 0.43 -0.43 -0.55 8.40 7.86 1npqA4 ASP 59 HA -0.00 -0.04 0.41 -0.75 4.63 4.25 1npqA4 ASP 59 HB2 0.00 0.05 0.17 -0.04 2.71 2.89 1npqA4 ASP 59 HB3 -0.00 -0.00 -0.02 -0.04 2.70 2.63 1npqA4 ALA 60 H -0.01 0.42 -0.45 -0.55 8.40 7.81 1npqA4 ALA 60 HA -0.01 0.05 0.49 -0.75 4.34 4.12 1npqA4 ALA 60 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1npqA4 ILE 61 H -0.02 0.24 -0.28 -0.55 8.25 7.64 1npqA4 ILE 61 HA -0.03 0.16 0.54 -0.75 4.18 4.09 1npqA4 ILE 61 HB -0.03 0.04 0.20 -0.04 1.89 2.06 1npqA4 ILE 61 HG12 -0.04 -0.01 -0.04 -0.04 1.49 1.36 1npqA4 ILE 61 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 1npqA4 ILE 61 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1npqA4 ILE 61 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.75 1npqA4 ILE 62 H -0.02 0.66 0.12 -0.55 8.25 8.45 1npqA4 ILE 62 HA -0.04 -0.02 0.28 -0.75 4.18 3.65 1npqA4 ILE 62 HB -0.01 0.05 0.08 -0.04 1.89 1.96 1npqA4 ILE 62 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1npqA4 ILE 62 HG13 -0.01 0.23 0.07 -0.04 1.21 1.45 1npqA4 ILE 62 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1npqA4 ILE 62 HD13 0.00 0.01 -0.25 -0.04 0.88 0.61 1npqA4 CYS 63 H -0.01 0.36 -0.49 -0.55 8.50 7.81 1npqA4 CYS 63 HA -0.01 -0.08 0.38 -0.75 4.58 4.11 1npqA4 CYS 63 HB2 -0.01 0.25 0.16 -0.04 2.97 3.32 1npqA4 CYS 63 HB3 -0.01 0.11 -0.01 -0.04 2.97 3.02 1npqA4 GLU 64 H -0.02 0.31 -0.40 -0.55 8.60 7.94 1npqA4 GLU 64 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1npqA4 GLU 64 HB2 -0.03 0.11 0.16 -0.04 2.09 2.29 1npqA4 GLU 64 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 1npqA4 GLU 64 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 1npqA4 GLU 64 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 1npqA4 VAL 65 H -0.04 0.52 -0.13 -0.55 8.24 8.05 1npqA4 VAL 65 HA -0.04 0.02 0.36 -0.75 4.13 3.71 1npqA4 VAL 65 HB -0.04 0.01 0.08 -0.04 2.12 2.13 1npqA4 VAL 65 HG13 -0.05 -0.05 -0.15 -0.04 0.97 0.68 1npqA4 VAL 65 HG23 -0.09 0.04 -0.18 -0.04 0.95 0.68 1npqA4 ASP 66 H -0.02 0.84 0.04 -0.55 8.40 8.72 1npqA4 ASP 66 HA -0.00 -0.03 0.50 -0.75 4.63 4.35 1npqA4 ASP 66 HB2 -0.01 0.27 0.21 -0.04 2.71 3.14 1npqA4 ASP 66 HB3 -0.00 -0.40 0.11 -0.04 2.70 2.37 1npqA4 GLU 67 H -0.00 0.13 0.21 -0.55 8.60 8.39 1npqA4 GLU 67 HA -0.00 0.29 0.76 -0.75 4.29 4.57 1npqA4 GLU 67 HB2 0.00 -0.09 0.16 -0.04 2.09 2.11 1npqA4 GLU 67 HB3 -0.00 0.02 0.25 -0.04 1.99 2.22 1npqA4 GLU 67 HG2 -0.01 0.24 -0.08 -0.04 2.34 2.45 1npqA4 GLU 67 HG3 -0.00 -0.12 0.06 -0.04 2.34 2.23 1npqA4 ASP 68 H 0.00 -0.06 -0.49 -0.55 8.40 7.31 1npqA4 ASP 68 HA 0.00 0.24 0.60 -0.75 4.63 4.72 1npqA4 ASP 68 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1npqA4 ASP 68 HB3 0.00 0.09 -0.16 -0.04 2.70 2.59 1npqA4 GLY 69 H -0.00 0.21 -0.05 -0.55 8.43 8.05 1npqA4 GLY 69 HA2 -0.00 0.07 0.32 -0.51 4.01 3.88 1npqA4 GLY 69 HA3 0.00 0.12 0.36 -0.51 4.01 3.98 1npqA4 SER 70 H 0.00 -0.12 -0.12 -0.55 8.46 7.68 1npqA4 SER 70 HA 0.01 0.32 0.88 -0.75 4.49 4.94 1npqA4 SER 70 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.84 1npqA4 SER 70 HB3 0.01 0.14 -0.06 -0.04 3.93 3.98 1npqA4 GLY 71 H 0.00 -0.04 0.08 -0.55 8.43 7.93 1npqA4 GLY 71 HA2 -0.00 0.05 0.21 -0.51 4.01 3.76 1npqA4 GLY 71 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 1npqA4 THR 72 H 0.01 -0.06 -0.46 -0.55 8.28 7.22 1npqA4 THR 72 HA 0.01 0.34 0.86 -0.75 4.39 4.85 1npqA4 THR 72 HB 0.02 0.01 -0.17 -0.04 4.32 4.14 1npqA4 THR 72 HG23 0.01 0.09 -0.22 -0.04 1.22 1.06 1npqA4 ILE 73 H 0.01 0.47 0.19 -0.55 8.25 8.38 1npqA4 ILE 73 HA 0.03 0.09 0.80 -0.75 4.18 4.35 1npqA4 ILE 73 HB 0.05 -0.09 0.24 -0.04 1.89 2.05 1npqA4 ILE 73 HG12 -0.03 -0.01 -0.18 -0.04 1.49 1.22 1npqA4 ILE 73 HG13 -0.01 0.18 -0.09 -0.04 1.21 1.25 1npqA4 ILE 73 HG23 0.10 0.06 -0.28 -0.04 0.93 0.76 1npqA4 ILE 73 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.65 1npqA4 ASP 74 H 0.08 0.16 0.04 -0.55 8.40 8.13 1npqA4 ASP 74 HA 0.18 0.12 0.33 -0.75 4.63 4.51 1npqA4 ASP 74 HB2 0.10 0.10 0.10 -0.04 2.71 2.97 1npqA4 ASP 74 HB3 0.16 -0.17 0.05 -0.04 2.70 2.70 1npqA4 PHE 75 H 0.53 0.15 0.12 -0.55 8.34 8.59 1npqA4 PHE 75 HA 0.40 0.20 0.42 -0.75 4.62 4.89 1npqA4 PHE 75 HB2 0.12 -0.08 0.23 -0.04 3.15 3.37 1npqA4 PHE 75 HB3 0.20 0.10 0.07 -0.04 3.06 3.39 1npqA4 PHE 75 HD2 0.14 -0.07 0.04 -0.04 7.28 7.34 1npqA4 PHE 75 HE2 0.06 0.02 -0.01 -0.04 7.38 7.41 1npqA4 PHE 75 HZ 0.03 0.06 -0.01 -0.04 7.32 7.36 1npqA4 GLU 76 H 0.27 0.15 0.07 -0.55 8.60 8.55 1npqA4 GLU 76 HA -0.02 0.19 0.42 -0.75 4.29 4.13 1npqA4 GLU 76 HB2 0.07 -0.07 0.02 -0.04 2.09 2.07 1npqA4 GLU 76 HB3 0.00 0.19 0.03 -0.04 1.99 2.17 1npqA4 GLU 76 HG2 0.03 0.09 -0.03 -0.04 2.34 2.39 1npqA4 GLU 76 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 1npqA4 GLU 77 H 0.15 0.00 -0.69 -0.55 8.60 7.51 1npqA4 GLU 77 HA 0.02 0.03 0.30 -0.75 4.29 3.89 1npqA4 GLU 77 HB2 0.11 -0.15 -0.07 -0.04 2.09 1.94 1npqA4 GLU 77 HB3 0.06 0.09 -0.11 -0.04 1.99 1.99 1npqA4 GLU 77 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 1npqA4 GLU 77 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1npqA4 PHE 78 H 0.21 0.47 -0.68 -0.55 8.34 7.80 1npqA4 PHE 78 HA -0.03 0.03 0.39 -0.75 4.62 4.25 1npqA4 PHE 78 HB2 0.18 0.10 0.08 -0.04 3.15 3.47 1npqA4 PHE 78 HB3 0.06 0.07 0.00 -0.04 3.06 3.15 1npqA4 PHE 78 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.11 1npqA4 PHE 78 HE2 -0.49 -0.01 0.00 -0.04 7.38 6.84 1npqA4 PHE 78 HZ 0.43 -0.01 -0.02 -0.04 7.32 7.68 1npqA4 LEU 79 H -0.08 0.64 -0.36 -0.55 8.37 8.03 1npqA4 LEU 79 HA -0.17 0.19 0.71 -0.75 4.35 4.33 1npqA4 LEU 79 HB2 -0.18 0.16 0.15 -0.04 1.64 1.73 1npqA4 LEU 79 HB3 -0.17 -0.03 -0.13 -0.04 1.64 1.27 1npqA4 LEU 79 HG -1.03 0.02 -0.14 -0.04 1.64 0.45 1npqA4 LEU 79 HD13 -0.58 -0.00 0.04 -0.04 0.93 0.35 1npqA4 LEU 79 HD23 -0.38 0.00 -0.07 -0.04 0.89 0.40 1npqA4 VAL 80 H -0.07 0.24 -0.03 -0.55 8.24 7.83 1npqA4 VAL 80 HA -0.06 0.12 0.53 -0.75 4.13 3.97 1npqA4 VAL 80 HB -0.02 -0.06 -0.11 -0.04 2.12 1.90 1npqA4 VAL 80 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.87 1npqA4 VAL 80 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.69 1npqA4 MET 81 H -0.12 0.42 -0.18 -0.55 8.47 8.04 1npqA4 MET 81 HA -0.10 0.09 0.29 -0.75 4.52 4.05 1npqA4 MET 81 HB2 -0.20 -0.00 -0.12 -0.04 2.15 1.78 1npqA4 MET 81 HB3 -0.15 -0.00 0.03 -0.04 2.03 1.86 1npqA4 MET 81 HG2 -0.27 0.04 0.16 -0.04 2.63 2.53 1npqA4 MET 81 HG3 -0.32 -0.20 -0.20 -0.04 2.56 1.80 1npqA4 MET 81 HE3 -0.32 -0.01 -0.17 -0.04 2.10 1.55 1npqA4 MET 82 H -0.17 0.18 -0.57 -0.55 8.47 7.36 1npqA4 MET 82 HA -0.11 0.11 0.47 -0.75 4.52 4.23 1npqA4 MET 82 HB2 -0.12 0.14 0.04 -0.04 2.15 2.17 1npqA4 MET 82 HB3 -0.08 -0.01 -0.04 -0.04 2.03 1.86 1npqA4 MET 82 HG2 -0.09 -0.01 -0.01 -0.04 2.63 2.48 1npqA4 MET 82 HG3 -0.22 -0.02 -0.06 -0.04 2.56 2.22 1npqA4 MET 82 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 1npqA4 VAL 83 H -0.12 0.19 -0.32 -0.55 8.24 7.43 1npqA4 VAL 83 HA -0.23 0.02 0.44 -0.75 4.13 3.60 1npqA4 VAL 83 HB -0.12 0.06 0.13 -0.04 2.12 2.16 1npqA4 VAL 83 HG13 -0.49 -0.00 0.01 -0.04 0.97 0.44 1npqA4 VAL 83 HG23 -0.05 -0.03 0.06 -0.04 0.95 0.88 1npqA4 ARG 84 H -0.11 0.34 -0.55 -0.55 8.46 7.58 1npqA4 ARG 84 HA -0.11 0.09 0.50 -0.75 4.34 4.07 1npqA4 ARG 84 HB2 -0.08 0.12 -0.04 -0.04 1.90 1.86 1npqA4 ARG 84 HB3 -0.06 0.00 -0.00 -0.04 1.80 1.70 1npqA4 ARG 84 HG2 -0.07 -0.10 -0.10 -0.04 1.67 1.36 1npqA4 ARG 84 HG3 -0.06 0.01 -0.14 -0.04 1.67 1.43 1npqA4 ARG 84 HD2 -0.04 0.09 -0.03 -0.04 3.22 3.20 1npqA4 ARG 84 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1npqA4 GLN 85 H -0.10 0.12 -0.48 -0.55 8.47 7.46 1npqA4 GLN 85 HA -0.06 0.20 0.76 -0.75 4.36 4.51 1npqA4 GLN 85 HB2 -0.07 -0.00 -0.00 -0.04 2.15 2.04 1npqA4 GLN 85 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.89 1npqA4 GLN 85 HG2 -0.08 0.27 0.07 -0.04 2.40 2.62 1npqA4 GLN 85 HG3 -0.06 -0.10 -0.05 -0.04 2.39 2.14 1npqA4 GLN 85 HE21 -0.04 0.02 -0.10 -0.04 6.97 6.80 1npqA4 GLN 85 HE22 -0.04 -0.04 -0.06 -0.04 7.69 7.51 1npqA4 MET 86 H -0.11 0.64 0.10 -0.55 8.47 8.55 1npqA4 MET 86 HA -0.06 0.01 0.38 -0.75 4.52 4.09 1npqA4 MET 86 HB2 -0.14 0.01 0.16 -0.04 2.15 2.13 1npqA4 MET 86 HB3 -0.10 -0.03 -0.03 -0.04 2.03 1.83 1npqA4 MET 86 HG2 -0.05 -0.03 0.02 -0.04 2.63 2.53 1npqA4 MET 86 HG3 -0.07 0.07 0.01 -0.04 2.56 2.53 1npqA4 MET 86 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.92 1npqA4 LYS 87 H -0.20 0.23 -0.14 -0.55 8.42 7.75 1npqA4 LYS 87 HA -0.11 -0.01 0.38 -0.75 4.32 3.83 1npqA4 LYS 87 HB2 -0.26 0.23 0.17 -0.04 1.87 1.97 1npqA4 LYS 87 HB3 -0.14 -0.04 0.09 -0.04 1.79 1.66 1npqA4 LYS 87 HG2 -0.53 -0.05 0.04 -0.04 1.46 0.89 1npqA4 LYS 87 HG3 -0.24 -0.02 0.03 -0.04 1.46 1.19 1npqA4 LYS 87 HD2 -0.55 0.28 0.20 -0.04 1.69 1.58 1npqA4 LYS 87 HD3 -1.97 -0.06 0.06 -0.04 1.68 -0.33 1npqA4 LYS 87 HE2 -0.23 0.02 -0.03 -0.04 2.99 2.72 1npqA4 LYS 87 HE3 -0.24 -0.13 -0.07 -0.04 2.99 2.51 1npqA4 GLU 88 H -0.05 0.46 0.45 -0.55 8.60 8.91 1npqA4 GLU 88 HA -0.03 0.06 0.56 -0.75 4.29 4.12 1npqA4 GLU 88 HB2 -0.05 0.15 -0.43 -0.04 2.09 1.72 1npqA4 GLU 88 HB3 -0.03 0.05 -0.16 -0.04 1.99 1.80 1npqA4 GLU 88 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1npqA4 GLU 88 HG3 -0.03 -0.04 0.10 -0.04 2.34 2.34 1npqA4 ASP 89 H -0.02 0.13 0.08 -0.55 8.40 8.05 1npqA4 ASP 89 HA -0.01 0.00 0.41 -0.75 4.63 4.28 1npqA4 ASP 89 HB2 -0.01 -0.02 0.21 -0.04 2.71 2.85 1npqA4 ASP 89 HB3 -0.01 0.06 0.09 -0.04 2.70 2.81 1npqA4 ALA 90 H -0.01 0.18 0.35 -0.55 8.40 8.38 1npqA4 ALA 90 HA -0.01 0.15 0.40 -0.75 4.34 4.13 1npqA4 ALA 90 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49