============================================================================= 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 -11.072 8.094 6.366 -99.200 -91.000 PHE 22 1.000 -0.386 5.215 -3.973 -99.200 -91.000 PHE 26 1.000 1.379 2.102 -8.417 -99.200 -91.000 PHE 29 1.000 4.795 -1.803 -3.182 -99.200 -91.000 PHE 75 1.000 -3.920 1.982 -11.107 -99.200 -91.000 PHE 78 1.000 0.860 0.471 -1.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqA16 ALA 1 HA 0.01 -0.06 0.15 -0.75 4.34 3.69 1npqA16 ALA 1 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 1npqA16 SER 2 H 0.01 -0.00 0.04 -0.55 8.46 7.96 1npqA16 SER 2 HA 0.01 -0.14 0.36 -0.75 4.49 3.98 1npqA16 SER 2 HB2 0.01 0.26 -0.39 -0.04 3.95 3.79 1npqA16 SER 2 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1npqA16 MET 3 H 0.01 -0.10 0.09 -0.55 8.47 7.92 1npqA16 MET 3 HA 0.01 0.24 0.58 -0.75 4.52 4.60 1npqA16 MET 3 HB2 0.01 -0.13 -0.12 -0.04 2.15 1.88 1npqA16 MET 3 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.93 1npqA16 MET 3 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.53 1npqA16 MET 3 HG3 0.01 0.16 0.17 -0.04 2.56 2.86 1npqA16 MET 3 HE3 0.02 -0.04 -0.10 -0.04 2.10 1.94 1npqA16 THR 4 H 0.01 0.08 0.12 -0.55 8.28 7.95 1npqA16 THR 4 HA 0.01 0.14 0.57 -0.75 4.39 4.36 1npqA16 THR 4 HB 0.00 0.32 -0.09 -0.04 4.32 4.52 1npqA16 THR 4 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1npqA16 ASP 5 H 0.02 0.32 0.15 -0.55 8.40 8.35 1npqA16 ASP 5 HA 0.02 0.14 0.67 -0.75 4.63 4.71 1npqA16 ASP 5 HB2 0.03 0.11 0.11 -0.04 2.71 2.92 1npqA16 ASP 5 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1npqA16 GLN 6 H 0.01 0.12 -0.39 -0.55 8.47 7.67 1npqA16 GLN 6 HA 0.01 0.12 0.36 -0.75 4.36 4.09 1npqA16 GLN 6 HB2 -0.03 0.10 0.06 -0.04 2.15 2.25 1npqA16 GLN 6 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1npqA16 GLN 6 HG2 -0.01 0.08 -0.01 -0.04 2.40 2.42 1npqA16 GLN 6 HG3 0.00 -0.16 -0.09 -0.04 2.39 2.10 1npqA16 GLN 6 HE21 -0.03 0.05 -0.03 -0.04 6.97 6.92 1npqA16 GLN 6 HE22 -0.04 0.16 -0.03 -0.04 7.69 7.74 1npqA16 GLN 7 H 0.02 0.15 -0.54 -0.55 8.47 7.55 1npqA16 GLN 7 HA 0.00 0.18 0.64 -0.75 4.36 4.42 1npqA16 GLN 7 HB2 0.03 0.01 -0.05 -0.04 2.15 2.10 1npqA16 GLN 7 HB3 0.02 -0.07 -0.10 -0.04 2.02 1.82 1npqA16 GLN 7 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1npqA16 GLN 7 HG3 0.02 0.14 0.06 -0.04 2.39 2.57 1npqA16 GLN 7 HE21 0.02 0.07 0.04 -0.04 6.97 7.05 1npqA16 GLN 7 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1npqA16 ALA 8 H 0.03 0.24 -0.20 -0.55 8.40 7.93 1npqA16 ALA 8 HA 0.03 0.15 0.70 -0.75 4.34 4.46 1npqA16 ALA 8 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1npqA16 GLU 9 H 0.07 0.58 0.14 -0.55 8.60 8.85 1npqA16 GLU 9 HA 0.08 0.11 0.37 -0.75 4.29 4.09 1npqA16 GLU 9 HB2 0.26 0.02 0.01 -0.04 2.09 2.34 1npqA16 GLU 9 HB3 0.32 0.06 0.01 -0.04 1.99 2.35 1npqA16 GLU 9 HG2 0.07 -0.08 0.09 -0.04 2.34 2.38 1npqA16 GLU 9 HG3 0.11 -0.03 -0.08 -0.04 2.34 2.29 1npqA16 ALA 10 H 0.10 0.18 -0.41 -0.55 8.40 7.72 1npqA16 ALA 10 HA 0.15 0.08 0.28 -0.75 4.34 4.10 1npqA16 ALA 10 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1npqA16 ARG 11 H 0.04 0.22 -0.35 -0.55 8.46 7.82 1npqA16 ARG 11 HA 0.01 0.00 0.30 -0.75 4.34 3.91 1npqA16 ARG 11 HB2 0.01 0.02 0.15 -0.04 1.90 2.03 1npqA16 ARG 11 HB3 0.02 0.10 -0.01 -0.04 1.80 1.86 1npqA16 ARG 11 HG2 0.02 0.01 -0.00 -0.04 1.67 1.66 1npqA16 ARG 11 HG3 0.02 -0.02 0.07 -0.04 1.67 1.69 1npqA16 ARG 11 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 1npqA16 ARG 11 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 1npqA16 ALA 12 H 0.07 0.24 -0.69 -0.55 8.40 7.47 1npqA16 ALA 12 HA -0.00 0.11 0.71 -0.75 4.34 4.41 1npqA16 ALA 12 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.38 1npqA16 PHE 13 H 0.20 0.37 0.04 -0.55 8.34 8.40 1npqA16 PHE 13 HA 0.00 0.02 0.47 -0.75 4.62 4.35 1npqA16 PHE 13 HB2 -0.01 -0.02 0.14 -0.04 3.15 3.22 1npqA16 PHE 13 HB3 -0.00 -0.05 -0.01 -0.04 3.06 2.96 1npqA16 PHE 13 HD2 -0.00 -0.04 -0.25 -0.04 7.28 6.95 1npqA16 PHE 13 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.26 1npqA16 PHE 13 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1npqA16 LEU 14 H 0.11 0.30 -0.33 -0.55 8.37 7.91 1npqA16 LEU 14 HA 0.08 0.15 0.88 -0.75 4.35 4.71 1npqA16 LEU 14 HB2 0.07 0.04 -0.09 -0.04 1.64 1.61 1npqA16 LEU 14 HB3 0.07 -0.13 0.07 -0.04 1.64 1.61 1npqA16 LEU 14 HG 0.10 0.00 -0.20 -0.04 1.64 1.50 1npqA16 LEU 14 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1npqA16 LEU 14 HD23 0.07 0.02 -0.08 -0.04 0.89 0.85 1npqA16 SER 15 H 0.05 0.07 0.15 -0.55 8.46 8.18 1npqA16 SER 15 HA 0.03 0.25 0.59 -0.75 4.49 4.61 1npqA16 SER 15 HB2 0.03 0.11 0.15 -0.04 3.95 4.21 1npqA16 SER 15 HB3 0.04 -0.22 0.07 -0.04 3.93 3.77 1npqA16 GLU 16 H 0.03 0.23 0.19 -0.55 8.60 8.50 1npqA16 GLU 16 HA 0.05 0.13 0.37 -0.75 4.29 4.08 1npqA16 GLU 16 HB2 0.02 -0.00 0.11 -0.04 2.09 2.17 1npqA16 GLU 16 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1npqA16 GLU 16 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 1npqA16 GLU 16 HG3 0.02 0.06 0.13 -0.04 2.34 2.51 1npqA16 GLU 17 H 0.04 0.03 -0.53 -0.55 8.60 7.59 1npqA16 GLU 17 HA 0.04 0.10 0.39 -0.75 4.29 4.07 1npqA16 GLU 17 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1npqA16 GLU 17 HB3 0.04 0.08 -0.06 -0.04 1.99 2.01 1npqA16 GLU 17 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1npqA16 GLU 17 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1npqA16 MET 18 H 0.07 0.14 -0.08 -0.55 8.47 8.06 1npqA16 MET 18 HA 0.11 0.07 0.35 -0.75 4.52 4.29 1npqA16 MET 18 HB2 0.07 -0.11 0.15 -0.04 2.15 2.23 1npqA16 MET 18 HB3 0.09 0.07 -0.07 -0.04 2.03 2.09 1npqA16 MET 18 HG2 0.08 0.03 0.02 -0.04 2.63 2.72 1npqA16 MET 18 HG3 0.12 0.01 0.09 -0.04 2.56 2.74 1npqA16 MET 18 HE3 0.06 0.02 -0.00 -0.04 2.10 2.13 1npqA16 ILE 19 H 0.11 0.23 -0.81 -0.55 8.25 7.23 1npqA16 ILE 19 HA 0.40 0.11 0.61 -0.75 4.18 4.55 1npqA16 ILE 19 HB 0.11 0.08 0.18 -0.04 1.89 2.22 1npqA16 ILE 19 HG12 0.09 -0.06 -0.04 -0.04 1.49 1.44 1npqA16 ILE 19 HG13 0.09 0.04 -0.19 -0.04 1.21 1.11 1npqA16 ILE 19 HG23 0.24 -0.02 -0.11 -0.04 0.93 1.00 1npqA16 ILE 19 HD13 0.06 0.07 -0.02 -0.04 0.88 0.95 1npqA16 ALA 20 H 0.08 0.70 0.21 -0.55 8.40 8.85 1npqA16 ALA 20 HA -0.04 0.01 0.36 -0.75 4.34 3.92 1npqA16 ALA 20 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 1npqA16 GLU 21 H 0.08 0.32 -0.71 -0.55 8.60 7.74 1npqA16 GLU 21 HA 0.01 0.09 0.62 -0.75 4.29 4.26 1npqA16 GLU 21 HB2 0.11 0.05 0.00 -0.04 2.09 2.21 1npqA16 GLU 21 HB3 0.08 -0.04 0.02 -0.04 1.99 2.00 1npqA16 GLU 21 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.27 1npqA16 GLU 21 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1npqA16 PHE 22 H 0.22 0.27 -0.25 -0.55 8.34 8.03 1npqA16 PHE 22 HA 0.12 0.01 0.43 -0.75 4.62 4.43 1npqA16 PHE 22 HB2 0.24 -0.03 0.12 -0.04 3.15 3.44 1npqA16 PHE 22 HB3 0.08 0.23 0.41 -0.04 3.06 3.75 1npqA16 PHE 22 HD2 -0.35 -0.04 0.01 -0.04 7.28 6.85 1npqA16 PHE 22 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.24 1npqA16 PHE 22 HZ -0.13 -0.09 -0.08 -0.04 7.32 6.98 1npqA16 LYS 23 H -0.48 0.44 -0.36 -0.55 8.42 7.47 1npqA16 LYS 23 HA -0.88 0.03 0.44 -0.75 4.32 3.16 1npqA16 LYS 23 HB2 -0.75 0.01 0.02 -0.04 1.87 1.10 1npqA16 LYS 23 HB3 -0.33 0.13 -0.05 -0.04 1.79 1.50 1npqA16 LYS 23 HG2 -0.36 0.00 -0.00 -0.04 1.46 1.06 1npqA16 LYS 23 HG3 -0.39 -0.03 0.08 -0.04 1.46 1.09 1npqA16 LYS 23 HD2 -1.28 -0.02 0.00 -0.04 1.69 0.35 1npqA16 LYS 23 HD3 -1.58 0.01 -0.03 -0.04 1.68 0.04 1npqA16 LYS 23 HE2 -0.43 0.01 -0.05 -0.04 2.99 2.48 1npqA16 LYS 23 HE3 -0.34 0.01 -0.02 -0.04 2.99 2.60 1npqA16 ALA 24 H -0.12 0.31 -0.69 -0.55 8.40 7.35 1npqA16 ALA 24 HA -0.05 0.04 0.37 -0.75 4.34 3.93 1npqA16 ALA 24 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.53 1npqA16 ALA 25 H -0.01 0.28 -0.04 -0.55 8.40 8.09 1npqA16 ALA 25 HA -0.20 0.06 0.47 -0.75 4.34 3.92 1npqA16 ALA 25 HB3 -0.68 0.03 0.06 -0.04 1.41 0.78 1npqA16 PHE 26 H 0.12 0.24 -1.00 -0.55 8.34 7.14 1npqA16 PHE 26 HA 0.22 -0.05 0.29 -0.75 4.62 4.33 1npqA16 PHE 26 HB2 -0.27 -0.01 0.17 -0.04 3.15 3.00 1npqA16 PHE 26 HB3 -0.10 0.07 0.02 -0.04 3.06 3.01 1npqA16 PHE 26 HD2 -0.13 0.08 -0.04 -0.04 7.28 7.15 1npqA16 PHE 26 HE2 0.20 0.01 -0.01 -0.04 7.38 7.55 1npqA16 PHE 26 HZ 0.11 -0.11 -0.02 -0.04 7.32 7.26 1npqA16 ASP 27 H 0.06 0.29 -0.50 -0.55 8.40 7.71 1npqA16 ASP 27 HA 0.05 0.07 0.50 -0.75 4.63 4.49 1npqA16 ASP 27 HB2 0.03 0.07 0.12 -0.04 2.71 2.88 1npqA16 ASP 27 HB3 -0.01 -0.08 0.14 -0.04 2.70 2.70 1npqA16 MET 28 H -0.07 0.08 0.04 -0.55 8.47 7.97 1npqA16 MET 28 HA -0.04 0.08 0.34 -0.75 4.52 4.14 1npqA16 MET 28 HB2 -0.19 -0.02 0.13 -0.04 2.15 2.02 1npqA16 MET 28 HB3 -0.11 -0.02 0.02 -0.04 2.03 1.87 1npqA16 MET 28 HG2 -0.07 0.01 0.03 -0.04 2.63 2.55 1npqA16 MET 28 HG3 -0.05 0.02 0.03 -0.04 2.56 2.52 1npqA16 MET 28 HE3 -0.04 0.01 0.01 -0.04 2.10 2.03 1npqA16 PHE 29 H -0.06 0.61 -0.44 -0.55 8.34 7.90 1npqA16 PHE 29 HA -0.02 0.05 0.35 -0.75 4.62 4.24 1npqA16 PHE 29 HB2 -0.18 0.11 0.02 -0.04 3.15 3.06 1npqA16 PHE 29 HB3 -0.15 -0.14 -0.07 -0.04 3.06 2.66 1npqA16 PHE 29 HD2 -0.04 0.04 -0.41 -0.04 7.28 6.83 1npqA16 PHE 29 HE2 0.10 0.00 -0.02 -0.04 7.38 7.42 1npqA16 PHE 29 HZ 0.41 -0.01 -0.04 -0.04 7.32 7.64 1npqA16 ASP 30 H -0.04 0.37 -0.08 -0.55 8.40 8.11 1npqA16 ASP 30 HA -0.06 -0.18 0.37 -0.75 4.63 4.02 1npqA16 ASP 30 HB2 -0.10 0.28 0.18 -0.04 2.71 3.03 1npqA16 ASP 30 HB3 -0.07 -0.15 -0.04 -0.04 2.70 2.40 1npqA16 ALA 31 H -0.01 -0.06 0.27 -0.55 8.40 8.04 1npqA16 ALA 31 HA -0.00 0.30 0.72 -0.75 4.34 4.61 1npqA16 ALA 31 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1npqA16 ASP 32 H -0.02 -0.09 0.15 -0.55 8.40 7.90 1npqA16 ASP 32 HA -0.00 0.29 0.76 -0.75 4.63 4.92 1npqA16 ASP 32 HB2 -0.01 0.08 -0.02 -0.04 2.71 2.73 1npqA16 ASP 32 HB3 -0.01 0.04 0.01 -0.04 2.70 2.71 1npqA16 GLY 33 H -0.03 -0.13 -0.00 -0.55 8.43 7.72 1npqA16 GLY 33 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 1npqA16 GLY 33 HA3 0.00 0.25 0.47 -0.51 4.01 4.22 1npqA16 GLY 34 H -0.03 -0.11 -0.02 -0.55 8.43 7.73 1npqA16 GLY 34 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 1npqA16 GLY 34 HA3 0.00 0.15 0.28 -0.51 4.01 3.92 1npqA16 GLY 35 H -0.05 -0.06 0.15 -0.55 8.43 7.92 1npqA16 GLY 35 HA2 -0.03 0.16 0.47 -0.51 4.01 4.10 1npqA16 GLY 35 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1npqA16 ASP 36 H -0.10 -0.03 0.08 -0.55 8.40 7.80 1npqA16 ASP 36 HA -0.19 0.08 0.33 -0.75 4.63 4.10 1npqA16 ASP 36 HB2 -0.08 0.12 -0.52 -0.04 2.71 2.19 1npqA16 ASP 36 HB3 -0.10 -0.12 0.07 -0.04 2.70 2.51 1npqA16 ILE 37 H -0.12 0.38 0.28 -0.55 8.25 8.23 1npqA16 ILE 37 HA -0.07 0.06 0.66 -0.75 4.18 4.07 1npqA16 ILE 37 HB -0.14 -0.04 0.18 -0.04 1.89 1.84 1npqA16 ILE 37 HG12 -0.15 0.02 -0.18 -0.04 1.49 1.13 1npqA16 ILE 37 HG13 -0.26 -0.03 -0.01 -0.04 1.21 0.87 1npqA16 ILE 37 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 1npqA16 ILE 37 HD13 -0.78 0.02 -0.06 -0.04 0.88 0.02 1npqA16 SER 38 H -0.02 0.07 0.17 -0.55 8.46 8.13 1npqA16 SER 38 HA -0.03 0.42 0.77 -0.75 4.49 4.89 1npqA16 SER 38 HB2 -0.02 0.03 0.20 -0.04 3.95 4.12 1npqA16 SER 38 HB3 -0.02 0.14 0.09 -0.04 3.93 4.09 1npqA16 THR 39 H -0.01 0.19 0.18 -0.55 8.28 8.09 1npqA16 THR 39 HA -0.01 0.17 0.49 -0.75 4.39 4.28 1npqA16 THR 39 HB -0.00 0.03 0.01 -0.04 4.32 4.32 1npqA16 THR 39 HG23 -0.01 0.04 0.01 -0.04 1.22 1.21 1npqA16 LYS 40 H 0.01 0.13 0.08 -0.55 8.42 8.08 1npqA16 LYS 40 HA 0.02 0.10 0.40 -0.75 4.32 4.09 1npqA16 LYS 40 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1npqA16 LYS 40 HB3 0.02 0.08 -0.05 -0.04 1.79 1.79 1npqA16 LYS 40 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1npqA16 LYS 40 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1npqA16 LYS 40 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1npqA16 LYS 40 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1npqA16 LYS 40 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1npqA16 LYS 40 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1npqA16 GLU 41 H 0.03 -0.04 -0.46 -0.55 8.60 7.58 1npqA16 GLU 41 HA 0.08 0.17 0.37 -0.75 4.29 4.15 1npqA16 GLU 41 HB2 0.04 -0.08 0.04 -0.04 2.09 2.05 1npqA16 GLU 41 HB3 0.14 0.12 0.00 -0.04 1.99 2.21 1npqA16 GLU 41 HG2 0.04 0.22 0.16 -0.04 2.34 2.72 1npqA16 GLU 41 HG3 0.02 -0.11 0.11 -0.04 2.34 2.31 1npqA16 LEU 42 H 0.09 0.28 -0.59 -0.55 8.37 7.60 1npqA16 LEU 42 HA 0.46 0.08 0.52 -0.75 4.35 4.66 1npqA16 LEU 42 HB2 0.06 0.16 0.18 -0.04 1.64 1.99 1npqA16 LEU 42 HB3 0.08 -0.00 0.04 -0.04 1.64 1.72 1npqA16 LEU 42 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1npqA16 LEU 42 HD13 0.26 -0.01 -0.03 -0.04 0.93 1.11 1npqA16 LEU 42 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1npqA16 GLY 43 H 0.06 0.33 0.05 -0.55 8.43 8.33 1npqA16 GLY 43 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 1npqA16 GLY 43 HA3 0.03 0.04 0.28 -0.51 4.01 3.86 1npqA16 THR 44 H 0.06 0.28 -0.79 -0.55 8.28 7.28 1npqA16 THR 44 HA 0.01 0.03 0.34 -0.75 4.39 4.02 1npqA16 THR 44 HB 0.04 0.23 0.08 -0.04 4.32 4.63 1npqA16 THR 44 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.04 1npqA16 VAL 45 H -0.05 0.34 0.02 -0.55 8.24 8.00 1npqA16 VAL 45 HA -0.10 0.07 0.36 -0.75 4.13 3.70 1npqA16 VAL 45 HB -0.37 0.02 0.05 -0.04 2.12 1.78 1npqA16 VAL 45 HG13 -0.64 0.05 0.03 -0.04 0.97 0.36 1npqA16 VAL 45 HG23 -0.26 -0.02 0.00 -0.04 0.95 0.63 1npqA16 MET 46 H 0.02 0.54 -0.41 -0.55 8.47 8.08 1npqA16 MET 46 HA 0.03 0.00 0.48 -0.75 4.52 4.27 1npqA16 MET 46 HB2 0.07 0.17 -0.16 -0.04 2.15 2.20 1npqA16 MET 46 HB3 0.05 -0.06 -0.16 -0.04 2.03 1.81 1npqA16 MET 46 HG2 0.18 0.02 -0.06 -0.04 2.63 2.73 1npqA16 MET 46 HG3 0.11 -0.05 -0.10 -0.04 2.56 2.47 1npqA16 MET 46 HE3 0.09 -0.00 -0.03 -0.04 2.10 2.12 1npqA16 ARG 47 H 0.01 0.49 -0.28 -0.55 8.46 8.12 1npqA16 ARG 47 HA 0.01 0.40 0.73 -0.75 4.34 4.73 1npqA16 ARG 47 HB2 0.00 0.19 0.22 -0.04 1.90 2.27 1npqA16 ARG 47 HB3 0.00 -0.11 0.06 -0.04 1.80 1.72 1npqA16 ARG 47 HG2 0.01 -0.06 0.02 -0.04 1.67 1.59 1npqA16 ARG 47 HG3 0.02 -0.07 0.02 -0.04 1.67 1.59 1npqA16 ARG 47 HD2 0.01 -0.15 -0.05 -0.04 3.22 3.00 1npqA16 ARG 47 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 1npqA16 MET 48 H -0.02 0.39 -0.10 -0.55 8.47 8.20 1npqA16 MET 48 HA -0.01 0.14 0.66 -0.75 4.52 4.56 1npqA16 MET 48 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.20 1npqA16 MET 48 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.01 1npqA16 MET 48 HG2 -0.04 0.04 -0.15 -0.04 2.63 2.43 1npqA16 MET 48 HG3 -0.05 0.14 -0.05 -0.04 2.56 2.57 1npqA16 MET 48 HE3 -0.09 -0.00 -0.01 -0.04 2.10 1.95 1npqA16 LEU 49 H -0.01 0.02 -0.67 -0.55 8.37 7.17 1npqA16 LEU 49 HA -0.01 0.18 0.95 -0.75 4.35 4.71 1npqA16 LEU 49 HB2 -0.01 0.07 0.16 -0.04 1.64 1.82 1npqA16 LEU 49 HB3 -0.00 -0.09 0.00 -0.04 1.64 1.52 1npqA16 LEU 49 HG -0.05 0.10 -0.08 -0.04 1.64 1.56 1npqA16 LEU 49 HD13 -0.04 -0.05 -0.03 -0.04 0.93 0.77 1npqA16 LEU 49 HD23 -0.03 0.01 0.03 -0.04 0.89 0.87 1npqA16 GLY 50 H 0.00 0.23 0.00 -0.55 8.43 8.12 1npqA16 GLY 50 HA2 0.01 0.04 0.32 -0.51 4.01 3.86 1npqA16 GLY 50 HA3 0.01 0.04 0.48 -0.51 4.01 4.04 1npqA16 GLN 51 H 0.02 0.02 0.22 -0.55 8.47 8.18 1npqA16 GLN 51 HA 0.02 0.01 0.48 -0.75 4.36 4.11 1npqA16 GLN 51 HB2 0.04 -0.03 0.19 -0.04 2.15 2.30 1npqA16 GLN 51 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 1npqA16 GLN 51 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1npqA16 GLN 51 HG3 0.02 -0.14 0.11 -0.04 2.39 2.34 1npqA16 GLN 51 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 1npqA16 GLN 51 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1npqA16 ASN 52 H 0.02 0.04 0.06 -0.55 8.53 8.09 1npqA16 ASN 52 HA 0.01 0.21 0.62 -0.75 4.76 4.85 1npqA16 ASN 52 HB2 0.01 0.13 -0.17 -0.04 2.88 2.81 1npqA16 ASN 52 HB3 0.01 -0.09 0.18 -0.04 2.79 2.85 1npqA16 ASN 52 HD21 0.01 -0.12 0.07 -0.04 7.03 6.94 1npqA16 ASN 52 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1npqA16 PRO 53 HA 0.01 0.02 0.50 -0.51 4.44 4.46 1npqA16 PRO 53 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 1npqA16 PRO 53 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 1npqA16 PRO 53 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 1npqA16 PRO 53 HG3 0.04 0.05 -0.03 -0.04 2.03 2.04 1npqA16 PRO 53 HD2 0.02 0.23 -0.29 -0.04 3.68 3.60 1npqA16 PRO 53 HD3 0.02 -0.01 -0.04 -0.04 3.65 3.58 1npqA16 THR 54 H 0.00 0.18 0.25 -0.55 8.28 8.16 1npqA16 THR 54 HA 0.01 0.18 0.31 -0.75 4.39 4.13 1npqA16 THR 54 HB 0.00 -0.11 0.21 -0.04 4.32 4.38 1npqA16 THR 54 HG23 0.00 0.08 0.11 -0.04 1.22 1.37 1npqA16 LYS 55 H 0.00 0.20 0.17 -0.55 8.42 8.23 1npqA16 LYS 55 HA 0.00 0.13 0.42 -0.75 4.32 4.12 1npqA16 LYS 55 HB2 0.00 0.07 0.16 -0.04 1.87 2.06 1npqA16 LYS 55 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.86 1npqA16 LYS 55 HG2 -0.00 0.06 -0.00 -0.04 1.46 1.47 1npqA16 LYS 55 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.30 1npqA16 LYS 55 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1npqA16 LYS 55 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 1npqA16 LYS 55 HE2 -0.00 0.05 -0.00 -0.04 2.99 3.00 1npqA16 LYS 55 HE3 -0.00 -0.09 0.00 -0.04 2.99 2.86 1npqA16 CYS 56 H -0.00 0.13 -0.04 -0.55 8.50 8.05 1npqA16 CYS 56 HA -0.01 0.11 0.35 -0.75 4.58 4.28 1npqA16 CYS 56 HB2 -0.00 -0.04 0.06 -0.04 2.97 2.95 1npqA16 CYS 56 HB3 -0.01 0.09 -0.07 -0.04 2.97 2.94 1npqA16 GLU 57 H -0.00 -0.02 -0.67 -0.55 8.60 7.37 1npqA16 GLU 57 HA -0.01 0.11 0.33 -0.75 4.29 3.97 1npqA16 GLU 57 HB2 0.00 -0.14 0.02 -0.04 2.09 1.93 1npqA16 GLU 57 HB3 0.00 0.09 -0.10 -0.04 1.99 1.93 1npqA16 GLU 57 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1npqA16 GLU 57 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 1npqA16 LEU 58 H -0.00 0.56 -0.15 -0.55 8.37 8.24 1npqA16 LEU 58 HA -0.02 0.07 0.52 -0.75 4.35 4.17 1npqA16 LEU 58 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 1npqA16 LEU 58 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1npqA16 LEU 58 HG 0.01 0.11 0.01 -0.04 1.64 1.72 1npqA16 LEU 58 HD13 0.02 0.00 0.05 -0.04 0.93 0.97 1npqA16 LEU 58 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 1npqA16 ASP 59 H -0.01 0.59 -0.13 -0.55 8.40 8.30 1npqA16 ASP 59 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 1npqA16 ASP 59 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 1npqA16 ASP 59 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.62 1npqA16 ALA 60 H -0.02 0.34 -0.57 -0.55 8.40 7.61 1npqA16 ALA 60 HA -0.02 0.07 0.51 -0.75 4.34 4.15 1npqA16 ALA 60 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 1npqA16 ILE 61 H -0.03 0.22 -0.26 -0.55 8.25 7.63 1npqA16 ILE 61 HA -0.05 0.16 0.58 -0.75 4.18 4.12 1npqA16 ILE 61 HB -0.05 0.03 0.21 -0.04 1.89 2.04 1npqA16 ILE 61 HG12 -0.05 0.00 -0.01 -0.04 1.49 1.39 1npqA16 ILE 61 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.11 1npqA16 ILE 61 HG23 -0.09 0.00 -0.15 -0.04 0.93 0.65 1npqA16 ILE 61 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.82 1npqA16 ILE 62 H -0.05 0.68 0.12 -0.55 8.25 8.45 1npqA16 ILE 62 HA -0.08 -0.02 0.29 -0.75 4.18 3.62 1npqA16 ILE 62 HB -0.04 0.03 0.07 -0.04 1.89 1.90 1npqA16 ILE 62 HG12 -0.09 -0.05 -0.05 -0.04 1.49 1.26 1npqA16 ILE 62 HG13 -0.06 0.21 0.09 -0.04 1.21 1.41 1npqA16 ILE 62 HG23 -0.05 0.04 -0.24 -0.04 0.93 0.64 1npqA16 ILE 62 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.61 1npqA16 CYS 63 H -0.04 0.32 -0.49 -0.55 8.50 7.75 1npqA16 CYS 63 HA -0.03 -0.07 0.32 -0.75 4.58 4.04 1npqA16 CYS 63 HB2 -0.02 0.29 0.14 -0.04 2.97 3.33 1npqA16 CYS 63 HB3 -0.03 0.11 -0.07 -0.04 2.97 2.94 1npqA16 GLU 64 H -0.04 0.47 -0.67 -0.55 8.60 7.80 1npqA16 GLU 64 HA -0.04 0.13 0.71 -0.75 4.29 4.34 1npqA16 GLU 64 HB2 -0.05 0.16 0.18 -0.04 2.09 2.34 1npqA16 GLU 64 HB3 -0.05 -0.07 -0.06 -0.04 1.99 1.77 1npqA16 GLU 64 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 1npqA16 GLU 64 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 1npqA16 VAL 65 H -0.06 0.45 0.05 -0.55 8.24 8.13 1npqA16 VAL 65 HA -0.07 0.03 0.36 -0.75 4.13 3.69 1npqA16 VAL 65 HB -0.11 -0.09 0.04 -0.04 2.12 1.92 1npqA16 VAL 65 HG13 -0.11 0.05 -0.20 -0.04 0.97 0.66 1npqA16 VAL 65 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.70 1npqA16 ASP 66 H -0.05 0.69 -0.21 -0.55 8.40 8.28 1npqA16 ASP 66 HA -0.03 -0.02 0.65 -0.75 4.63 4.47 1npqA16 ASP 66 HB2 -0.03 0.28 0.11 -0.04 2.71 3.03 1npqA16 ASP 66 HB3 -0.03 -0.37 0.05 -0.04 2.70 2.31 1npqA16 GLU 67 H -0.02 0.13 0.20 -0.55 8.60 8.36 1npqA16 GLU 67 HA -0.02 0.27 0.54 -0.75 4.29 4.32 1npqA16 GLU 67 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 1npqA16 GLU 67 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 1npqA16 GLU 67 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1npqA16 GLU 67 HG3 -0.01 -0.19 0.11 -0.04 2.34 2.21 1npqA16 ASP 68 H -0.01 -0.03 -0.09 -0.55 8.40 7.72 1npqA16 ASP 68 HA -0.01 0.27 0.69 -0.75 4.63 4.83 1npqA16 ASP 68 HB2 -0.00 0.09 0.10 -0.04 2.71 2.85 1npqA16 ASP 68 HB3 -0.00 -0.01 0.00 -0.04 2.70 2.65 1npqA16 GLY 69 H -0.02 0.21 -0.73 -0.55 8.43 7.35 1npqA16 GLY 69 HA2 -0.02 0.08 0.24 -0.51 4.01 3.80 1npqA16 GLY 69 HA3 -0.01 0.11 0.29 -0.51 4.01 3.89 1npqA16 SER 70 H -0.02 -0.08 -0.11 -0.55 8.46 7.70 1npqA16 SER 70 HA -0.02 0.33 0.85 -0.75 4.49 4.90 1npqA16 SER 70 HB2 -0.02 -0.03 -0.06 -0.04 3.95 3.80 1npqA16 SER 70 HB3 -0.01 0.13 -0.06 -0.04 3.93 3.94 1npqA16 GLY 71 H -0.03 -0.01 0.02 -0.55 8.43 7.87 1npqA16 GLY 71 HA2 -0.03 0.02 0.19 -0.51 4.01 3.69 1npqA16 GLY 71 HA3 -0.03 0.15 0.48 -0.51 4.01 4.10 1npqA16 THR 72 H -0.03 -0.08 -0.49 -0.55 8.28 7.13 1npqA16 THR 72 HA -0.05 0.46 0.82 -0.75 4.39 4.87 1npqA16 THR 72 HB -0.06 0.09 -0.14 -0.04 4.32 4.17 1npqA16 THR 72 HG23 -0.03 0.04 -0.25 -0.04 1.22 0.94 1npqA16 ILE 73 H -0.08 0.32 0.20 -0.55 8.25 8.14 1npqA16 ILE 73 HA -0.05 0.11 0.87 -0.75 4.18 4.35 1npqA16 ILE 73 HB -0.06 -0.07 0.19 -0.04 1.89 1.90 1npqA16 ILE 73 HG12 -0.12 -0.01 -0.20 -0.04 1.49 1.12 1npqA16 ILE 73 HG13 -0.10 0.12 -0.25 -0.04 1.21 0.93 1npqA16 ILE 73 HG23 -0.01 0.06 -0.24 -0.04 0.93 0.70 1npqA16 ILE 73 HD13 -0.25 0.01 -0.08 -0.04 0.88 0.52 1npqA16 ASP 74 H -0.02 0.12 0.06 -0.55 8.40 8.01 1npqA16 ASP 74 HA -0.16 0.17 0.49 -0.75 4.63 4.37 1npqA16 ASP 74 HB2 -0.00 0.09 0.09 -0.04 2.71 2.85 1npqA16 ASP 74 HB3 0.06 -0.19 0.08 -0.04 2.70 2.60 1npqA16 PHE 75 H 0.02 0.15 0.14 -0.55 8.34 8.10 1npqA16 PHE 75 HA 0.38 0.20 0.43 -0.75 4.62 4.88 1npqA16 PHE 75 HB2 0.09 -0.14 0.22 -0.04 3.15 3.29 1npqA16 PHE 75 HB3 0.13 0.11 0.05 -0.04 3.06 3.31 1npqA16 PHE 75 HD2 0.16 -0.00 0.06 -0.04 7.28 7.45 1npqA16 PHE 75 HE2 0.19 0.05 0.01 -0.04 7.38 7.59 1npqA16 PHE 75 HZ 0.11 0.06 -0.00 -0.04 7.32 7.45 1npqA16 GLU 76 H 0.24 0.12 0.08 -0.55 8.60 8.50 1npqA16 GLU 76 HA -0.05 0.19 0.46 -0.75 4.29 4.14 1npqA16 GLU 76 HB2 0.07 -0.11 0.11 -0.04 2.09 2.12 1npqA16 GLU 76 HB3 0.01 0.20 0.17 -0.04 1.99 2.33 1npqA16 GLU 76 HG2 0.02 0.11 0.11 -0.04 2.34 2.53 1npqA16 GLU 76 HG3 0.07 -0.06 0.05 -0.04 2.34 2.36 1npqA16 GLU 77 H 0.07 -0.01 -0.46 -0.55 8.60 7.65 1npqA16 GLU 77 HA -0.02 0.07 0.37 -0.75 4.29 3.96 1npqA16 GLU 77 HB2 0.02 -0.17 0.04 -0.04 2.09 1.94 1npqA16 GLU 77 HB3 -0.02 0.11 -0.05 -0.04 1.99 1.99 1npqA16 GLU 77 HG2 -0.03 0.30 0.10 -0.04 2.34 2.67 1npqA16 GLU 77 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.31 1npqA16 PHE 78 H 0.13 0.42 -0.59 -0.55 8.34 7.75 1npqA16 PHE 78 HA -0.07 0.02 0.32 -0.75 4.62 4.13 1npqA16 PHE 78 HB2 0.11 0.11 0.09 -0.04 3.15 3.41 1npqA16 PHE 78 HB3 -0.21 0.08 -0.01 -0.04 3.06 2.87 1npqA16 PHE 78 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.14 1npqA16 PHE 78 HE2 -0.63 -0.02 0.00 -0.04 7.38 6.69 1npqA16 PHE 78 HZ 0.40 -0.02 -0.01 -0.04 7.32 7.65 1npqA16 LEU 79 H -0.09 0.47 -0.59 -0.55 8.37 7.62 1npqA16 LEU 79 HA -0.05 0.19 0.72 -0.75 4.35 4.45 1npqA16 LEU 79 HB2 -0.11 0.15 0.14 -0.04 1.64 1.78 1npqA16 LEU 79 HB3 -0.06 -0.03 -0.16 -0.04 1.64 1.35 1npqA16 LEU 79 HG -0.54 0.03 -0.14 -0.04 1.64 0.95 1npqA16 LEU 79 HD13 -0.39 0.01 0.05 -0.04 0.93 0.56 1npqA16 LEU 79 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.66 1npqA16 VAL 80 H -0.06 0.29 0.09 -0.55 8.24 8.00 1npqA16 VAL 80 HA -0.08 0.03 0.46 -0.75 4.13 3.79 1npqA16 VAL 80 HB -0.06 0.09 0.12 -0.04 2.12 2.22 1npqA16 VAL 80 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 1npqA16 VAL 80 HG23 -0.03 -0.04 -0.07 -0.04 0.95 0.77 1npqA16 MET 81 H -0.11 0.62 -0.13 -0.55 8.47 8.30 1npqA16 MET 81 HA -0.11 0.04 0.28 -0.75 4.52 3.98 1npqA16 MET 81 HB2 -0.22 0.00 -0.11 -0.04 2.15 1.77 1npqA16 MET 81 HB3 -0.19 -0.04 0.02 -0.04 2.03 1.77 1npqA16 MET 81 HG2 -0.28 0.03 0.12 -0.04 2.63 2.45 1npqA16 MET 81 HG3 -0.23 -0.15 -0.35 -0.04 2.56 1.79 1npqA16 MET 81 HE3 -0.26 -0.02 -0.16 -0.04 2.10 1.61 1npqA16 MET 82 H -0.11 0.22 -0.60 -0.55 8.47 7.43 1npqA16 MET 82 HA -0.07 0.12 0.62 -0.75 4.52 4.44 1npqA16 MET 82 HB2 -0.05 0.09 0.08 -0.04 2.15 2.23 1npqA16 MET 82 HB3 -0.01 0.03 -0.04 -0.04 2.03 1.97 1npqA16 MET 82 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 1npqA16 MET 82 HG3 -0.03 -0.01 -0.02 -0.04 2.56 2.45 1npqA16 MET 82 HE3 0.13 0.01 0.01 -0.04 2.10 2.21 1npqA16 VAL 83 H -0.08 0.41 -0.01 -0.55 8.24 8.00 1npqA16 VAL 83 HA -0.10 0.02 0.46 -0.75 4.13 3.75 1npqA16 VAL 83 HB -0.14 0.03 0.19 -0.04 2.12 2.16 1npqA16 VAL 83 HG13 -0.43 -0.01 -0.04 -0.04 0.97 0.45 1npqA16 VAL 83 HG23 -0.04 -0.04 -0.13 -0.04 0.95 0.69 1npqA16 ARG 84 H -0.10 0.72 -0.25 -0.55 8.46 8.27 1npqA16 ARG 84 HA -0.11 0.03 0.43 -0.75 4.34 3.93 1npqA16 ARG 84 HB2 -0.08 0.11 -0.08 -0.04 1.90 1.82 1npqA16 ARG 84 HB3 -0.07 -0.01 0.01 -0.04 1.80 1.68 1npqA16 ARG 84 HG2 -0.10 -0.11 -0.05 -0.04 1.67 1.36 1npqA16 ARG 84 HG3 -0.08 0.11 -0.15 -0.04 1.67 1.50 1npqA16 ARG 84 HD2 -0.06 0.16 -0.15 -0.04 3.22 3.13 1npqA16 ARG 84 HD3 -0.06 -0.00 -0.06 -0.04 3.22 3.06 1npqA16 GLN 85 H -0.07 0.20 -0.60 -0.55 8.47 7.45 1npqA16 GLN 85 HA -0.04 0.16 0.75 -0.75 4.36 4.47 1npqA16 GLN 85 HB2 -0.04 0.03 0.03 -0.04 2.15 2.13 1npqA16 GLN 85 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.94 1npqA16 GLN 85 HG2 -0.06 0.27 0.06 -0.04 2.40 2.62 1npqA16 GLN 85 HG3 -0.05 -0.08 -0.01 -0.04 2.39 2.20 1npqA16 GLN 85 HE21 -0.06 0.05 -0.06 -0.04 6.97 6.86 1npqA16 GLN 85 HE22 -0.05 0.01 -0.12 -0.04 7.69 7.49 1npqA16 MET 86 H -0.06 0.32 0.04 -0.55 8.47 8.23 1npqA16 MET 86 HA -0.01 0.07 0.58 -0.75 4.52 4.40 1npqA16 MET 86 HB2 -0.04 -0.02 0.18 -0.04 2.15 2.23 1npqA16 MET 86 HB3 -0.00 -0.02 -0.02 -0.04 2.03 1.95 1npqA16 MET 86 HG2 0.01 -0.01 0.02 -0.04 2.63 2.60 1npqA16 MET 86 HG3 -0.01 0.05 -0.02 -0.04 2.56 2.54 1npqA16 MET 86 HE3 0.03 -0.02 -0.08 -0.04 2.10 2.00 1npqA16 LYS 87 H -0.09 0.34 0.10 -0.55 8.42 8.22 1npqA16 LYS 87 HA -0.01 0.04 0.47 -0.75 4.32 4.06 1npqA16 LYS 87 HB2 -0.19 0.15 0.15 -0.04 1.87 1.94 1npqA16 LYS 87 HB3 -0.09 -0.04 -0.01 -0.04 1.79 1.61 1npqA16 LYS 87 HG2 -0.27 -0.06 0.03 -0.04 1.46 1.12 1npqA16 LYS 87 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1npqA16 LYS 87 HD2 -0.32 0.26 0.19 -0.04 1.69 1.78 1npqA16 LYS 87 HD3 -0.63 -0.07 0.03 -0.04 1.68 0.97 1npqA16 LYS 87 HE2 0.00 0.01 -0.18 -0.04 2.99 2.78 1npqA16 LYS 87 HE3 -0.04 -0.06 0.05 -0.04 2.99 2.89 1npqA16 GLU 88 H -0.06 0.03 -0.49 -0.55 8.60 7.54 1npqA16 GLU 88 HA -0.03 0.12 0.72 -0.75 4.29 4.35 1npqA16 GLU 88 HB2 -0.06 -0.06 0.01 -0.04 2.09 1.94 1npqA16 GLU 88 HB3 -0.04 0.13 -0.06 -0.04 1.99 1.98 1npqA16 GLU 88 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 1npqA16 GLU 88 HG3 -0.02 -0.09 0.15 -0.04 2.34 2.33 1npqA16 ASP 89 H -0.02 0.17 0.15 -0.55 8.40 8.15 1npqA16 ASP 89 HA -0.01 0.22 0.84 -0.75 4.63 4.92 1npqA16 ASP 89 HB2 -0.01 -0.08 0.02 -0.04 2.71 2.60 1npqA16 ASP 89 HB3 -0.01 0.12 -0.14 -0.04 2.70 2.62 1npqA16 ALA 90 H -0.01 0.14 0.05 -0.55 8.40 8.04 1npqA16 ALA 90 HA -0.01 0.24 0.68 -0.75 4.34 4.49 1npqA16 ALA 90 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40