============================================================================= 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 -11.270 7.653 5.371 -99.200 -91.000 PHE 22 1.000 0.003 3.805 0.748 -99.200 -91.000 PHE 26 1.000 0.916 2.241 -8.039 -99.200 -91.000 PHE 29 1.000 4.650 -2.738 -3.368 -99.200 -91.000 PHE 75 1.000 -3.027 2.035 -11.307 -99.200 -91.000 PHE 78 1.000 0.852 0.086 -2.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqA17 ALA 1 HA -0.01 0.02 0.15 -0.75 4.34 3.75 1npqA17 ALA 1 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.42 1npqA17 SER 2 H -0.01 0.17 0.08 -0.55 8.46 8.15 1npqA17 SER 2 HA -0.01 -0.01 0.39 -0.75 4.49 4.11 1npqA17 SER 2 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.93 1npqA17 SER 2 HB3 -0.01 -0.13 0.08 -0.04 3.93 3.83 1npqA17 MET 3 H -0.01 -0.06 0.11 -0.55 8.47 7.96 1npqA17 MET 3 HA -0.01 0.12 0.43 -0.75 4.52 4.31 1npqA17 MET 3 HB2 -0.01 0.04 -0.31 -0.04 2.15 1.82 1npqA17 MET 3 HB3 -0.01 -0.05 -0.06 -0.04 2.03 1.87 1npqA17 MET 3 HG2 -0.01 -0.06 0.08 -0.04 2.63 2.60 1npqA17 MET 3 HG3 -0.01 0.26 0.25 -0.04 2.56 3.02 1npqA17 MET 3 HE3 -0.01 0.05 -0.12 -0.04 2.10 1.99 1npqA17 THR 4 H -0.01 0.15 0.15 -0.55 8.28 8.02 1npqA17 THR 4 HA -0.02 0.12 0.60 -0.75 4.39 4.34 1npqA17 THR 4 HB -0.02 0.29 -0.07 -0.04 4.32 4.49 1npqA17 THR 4 HG23 -0.02 -0.02 0.00 -0.04 1.22 1.15 1npqA17 ASP 5 H -0.02 0.30 0.15 -0.55 8.40 8.28 1npqA17 ASP 5 HA -0.02 0.17 0.64 -0.75 4.63 4.66 1npqA17 ASP 5 HB2 -0.01 0.08 0.09 -0.04 2.71 2.82 1npqA17 ASP 5 HB3 -0.01 0.01 0.18 -0.04 2.70 2.83 1npqA17 GLN 6 H -0.04 0.12 -0.41 -0.55 8.47 7.59 1npqA17 GLN 6 HA -0.12 0.09 0.36 -0.75 4.36 3.93 1npqA17 GLN 6 HB2 -0.12 0.09 0.05 -0.04 2.15 2.12 1npqA17 GLN 6 HB3 -0.07 0.06 0.09 -0.04 2.02 2.05 1npqA17 GLN 6 HG2 -0.04 -0.05 -0.06 -0.04 2.40 2.20 1npqA17 GLN 6 HG3 -0.06 -0.01 -0.23 -0.04 2.39 2.05 1npqA17 GLN 6 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 1npqA17 GLN 6 HE22 -0.03 0.09 0.01 -0.04 7.69 7.72 1npqA17 GLN 7 H -0.05 0.19 -0.56 -0.55 8.47 7.51 1npqA17 GLN 7 HA -0.07 0.08 0.36 -0.75 4.36 3.98 1npqA17 GLN 7 HB2 -0.02 0.08 -0.07 -0.04 2.15 2.10 1npqA17 GLN 7 HB3 -0.02 -0.15 -0.05 -0.04 2.02 1.76 1npqA17 GLN 7 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1npqA17 GLN 7 HG3 -0.03 -0.06 -0.02 -0.04 2.39 2.24 1npqA17 GLN 7 HE21 -0.01 -0.08 0.06 -0.04 6.97 6.90 1npqA17 GLN 7 HE22 -0.01 -0.03 0.14 -0.04 7.69 7.74 1npqA17 ALA 8 H -0.05 0.67 -0.29 -0.55 8.40 8.18 1npqA17 ALA 8 HA -0.02 0.14 0.70 -0.75 4.34 4.41 1npqA17 ALA 8 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1npqA17 GLU 9 H -0.07 0.28 0.04 -0.55 8.60 8.30 1npqA17 GLU 9 HA 0.08 0.10 0.35 -0.75 4.29 4.06 1npqA17 GLU 9 HB2 -0.41 0.05 0.06 -0.04 2.09 1.74 1npqA17 GLU 9 HB3 0.09 0.07 0.02 -0.04 1.99 2.12 1npqA17 GLU 9 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1npqA17 GLU 9 HG3 -0.07 -0.05 -0.04 -0.04 2.34 2.13 1npqA17 ALA 10 H -0.19 0.33 -0.33 -0.55 8.40 7.66 1npqA17 ALA 10 HA -0.18 0.08 0.26 -0.75 4.34 3.75 1npqA17 ALA 10 HB3 -0.11 0.01 -0.10 -0.04 1.41 1.17 1npqA17 ARG 11 H -0.01 0.24 -0.36 -0.55 8.46 7.78 1npqA17 ARG 11 HA 0.05 0.01 0.30 -0.75 4.34 3.95 1npqA17 ARG 11 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1npqA17 ARG 11 HB3 0.03 0.08 -0.01 -0.04 1.80 1.85 1npqA17 ARG 11 HG2 0.02 0.00 -0.00 -0.04 1.67 1.66 1npqA17 ARG 11 HG3 0.03 -0.02 0.07 -0.04 1.67 1.70 1npqA17 ARG 11 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1npqA17 ARG 11 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1npqA17 ALA 12 H 0.11 0.31 -0.58 -0.55 8.40 7.69 1npqA17 ALA 12 HA 0.08 0.13 0.75 -0.75 4.34 4.55 1npqA17 ALA 12 HB3 0.12 -0.02 0.07 -0.04 1.41 1.53 1npqA17 PHE 13 H 0.32 0.38 0.01 -0.55 8.34 8.50 1npqA17 PHE 13 HA 0.01 0.02 0.43 -0.75 4.62 4.32 1npqA17 PHE 13 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 1npqA17 PHE 13 HB3 0.02 -0.03 0.03 -0.04 3.06 3.04 1npqA17 PHE 13 HD2 0.01 0.10 -0.08 -0.04 7.28 7.27 1npqA17 PHE 13 HE2 0.00 0.03 -0.03 -0.04 7.38 7.33 1npqA17 PHE 13 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.22 1npqA17 LEU 14 H 0.15 0.22 -0.61 -0.55 8.37 7.58 1npqA17 LEU 14 HA 0.06 0.16 0.85 -0.75 4.35 4.68 1npqA17 LEU 14 HB2 0.12 0.04 -0.14 -0.04 1.64 1.62 1npqA17 LEU 14 HB3 0.07 -0.13 0.06 -0.04 1.64 1.60 1npqA17 LEU 14 HG 0.17 -0.03 -0.43 -0.04 1.64 1.31 1npqA17 LEU 14 HD13 0.23 -0.00 -0.12 -0.04 0.93 0.99 1npqA17 LEU 14 HD23 0.09 0.03 -0.10 -0.04 0.89 0.86 1npqA17 SER 15 H 0.03 0.10 0.13 -0.55 8.46 8.17 1npqA17 SER 15 HA 0.02 0.21 0.53 -0.75 4.49 4.50 1npqA17 SER 15 HB2 0.01 -0.22 0.07 -0.04 3.95 3.77 1npqA17 SER 15 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 1npqA17 GLU 16 H 0.02 0.22 0.20 -0.55 8.60 8.50 1npqA17 GLU 16 HA 0.04 0.15 0.38 -0.75 4.29 4.10 1npqA17 GLU 16 HB2 0.02 -0.01 0.17 -0.04 2.09 2.22 1npqA17 GLU 16 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 1npqA17 GLU 16 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 1npqA17 GLU 16 HG3 0.02 0.08 0.11 -0.04 2.34 2.51 1npqA17 GLU 17 H 0.02 0.03 -0.52 -0.55 8.60 7.58 1npqA17 GLU 17 HA 0.01 0.10 0.40 -0.75 4.29 4.04 1npqA17 GLU 17 HB2 0.00 0.03 0.06 -0.04 2.09 2.15 1npqA17 GLU 17 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1npqA17 GLU 17 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.15 1npqA17 GLU 17 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1npqA17 MET 18 H 0.02 0.20 -0.12 -0.55 8.47 8.01 1npqA17 MET 18 HA -0.06 0.07 0.37 -0.75 4.52 4.14 1npqA17 MET 18 HB2 0.00 -0.11 0.13 -0.04 2.15 2.14 1npqA17 MET 18 HB3 0.07 0.08 -0.08 -0.04 2.03 2.06 1npqA17 MET 18 HG2 -0.04 0.04 0.00 -0.04 2.63 2.59 1npqA17 MET 18 HG3 -0.26 -0.00 0.09 -0.04 2.56 2.35 1npqA17 MET 18 HE3 -0.10 0.02 -0.02 -0.04 2.10 1.96 1npqA17 ILE 19 H 0.06 0.23 -0.77 -0.55 8.25 7.22 1npqA17 ILE 19 HA 0.22 0.12 0.61 -0.75 4.18 4.37 1npqA17 ILE 19 HB 0.06 0.12 0.21 -0.04 1.89 2.23 1npqA17 ILE 19 HG12 0.10 -0.06 -0.03 -0.04 1.49 1.45 1npqA17 ILE 19 HG13 0.09 0.07 -0.19 -0.04 1.21 1.14 1npqA17 ILE 19 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.82 1npqA17 ILE 19 HD13 0.05 0.01 0.01 -0.04 0.88 0.90 1npqA17 ALA 20 H 0.05 0.61 0.18 -0.55 8.40 8.69 1npqA17 ALA 20 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1npqA17 ALA 20 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1npqA17 GLU 21 H 0.05 0.23 -0.74 -0.55 8.60 7.59 1npqA17 GLU 21 HA 0.05 0.11 0.64 -0.75 4.29 4.34 1npqA17 GLU 21 HB2 -0.04 0.05 0.01 -0.04 2.09 2.06 1npqA17 GLU 21 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.92 1npqA17 GLU 21 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.24 1npqA17 GLU 21 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1npqA17 PHE 22 H 0.17 0.26 -0.27 -0.55 8.34 7.95 1npqA17 PHE 22 HA 0.15 0.02 0.43 -0.75 4.62 4.46 1npqA17 PHE 22 HB2 0.04 0.24 0.39 -0.04 3.15 3.78 1npqA17 PHE 22 HB3 0.13 -0.08 -0.03 -0.04 3.06 3.05 1npqA17 PHE 22 HD2 0.05 -0.03 0.05 -0.04 7.28 7.31 1npqA17 PHE 22 HE2 -0.57 -0.07 0.05 -0.04 7.38 6.74 1npqA17 PHE 22 HZ -0.30 -0.14 0.08 -0.04 7.32 6.92 1npqA17 LYS 23 H 0.18 0.44 -0.36 -0.55 8.42 8.12 1npqA17 LYS 23 HA 0.08 0.04 0.43 -0.75 4.32 4.11 1npqA17 LYS 23 HB2 -0.02 0.02 0.01 -0.04 1.87 1.83 1npqA17 LYS 23 HB3 0.04 0.12 -0.07 -0.04 1.79 1.84 1npqA17 LYS 23 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.33 1npqA17 LYS 23 HG3 -0.05 -0.03 0.08 -0.04 1.46 1.42 1npqA17 LYS 23 HD2 -1.06 -0.02 -0.01 -0.04 1.69 0.56 1npqA17 LYS 23 HD3 -0.47 0.00 -0.05 -0.04 1.68 1.13 1npqA17 LYS 23 HE2 -0.27 -0.03 -0.05 -0.04 2.99 2.61 1npqA17 LYS 23 HE3 -0.14 0.02 -0.03 -0.04 2.99 2.80 1npqA17 ALA 24 H 0.18 0.31 -0.77 -0.55 8.40 7.58 1npqA17 ALA 24 HA 0.11 0.04 0.35 -0.75 4.34 4.08 1npqA17 ALA 24 HB3 0.12 -0.01 0.17 -0.04 1.41 1.66 1npqA17 ALA 25 H 0.27 0.26 -0.02 -0.55 8.40 8.37 1npqA17 ALA 25 HA 0.14 0.07 0.49 -0.75 4.34 4.29 1npqA17 ALA 25 HB3 0.31 0.03 0.06 -0.04 1.41 1.77 1npqA17 PHE 26 H 0.31 0.21 -0.92 -0.55 8.34 7.39 1npqA17 PHE 26 HA -0.25 -0.04 0.28 -0.75 4.62 3.86 1npqA17 PHE 26 HB2 -0.05 0.00 0.14 -0.04 3.15 3.20 1npqA17 PHE 26 HB3 -0.06 0.12 0.02 -0.04 3.06 3.10 1npqA17 PHE 26 HD2 -0.34 0.06 -0.07 -0.04 7.28 6.89 1npqA17 PHE 26 HE2 -0.59 0.05 0.02 -0.04 7.38 6.82 1npqA17 PHE 26 HZ -1.57 -0.12 0.01 -0.04 7.32 5.60 1npqA17 ASP 27 H 0.15 0.27 -0.57 -0.55 8.40 7.71 1npqA17 ASP 27 HA 0.03 0.09 0.58 -0.75 4.63 4.57 1npqA17 ASP 27 HB2 0.07 0.09 0.16 -0.04 2.71 2.99 1npqA17 ASP 27 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1npqA17 MET 28 H 0.04 0.08 0.05 -0.55 8.47 8.10 1npqA17 MET 28 HA -0.02 0.08 0.34 -0.75 4.52 4.16 1npqA17 MET 28 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.22 1npqA17 MET 28 HB3 -0.09 -0.01 -0.03 -0.04 2.03 1.85 1npqA17 MET 28 HG2 -0.04 0.02 0.05 -0.04 2.63 2.62 1npqA17 MET 28 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 1npqA17 MET 28 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1npqA17 PHE 29 H 0.08 0.62 -0.44 -0.55 8.34 8.05 1npqA17 PHE 29 HA -0.10 0.00 0.37 -0.75 4.62 4.14 1npqA17 PHE 29 HB2 -0.32 0.20 -0.02 -0.04 3.15 2.97 1npqA17 PHE 29 HB3 -0.39 -0.12 -0.03 -0.04 3.06 2.48 1npqA17 PHE 29 HD2 -0.10 -0.11 -0.28 -0.04 7.28 6.74 1npqA17 PHE 29 HE2 0.19 -0.11 -0.27 -0.04 7.38 7.15 1npqA17 PHE 29 HZ 0.27 -0.05 -0.02 -0.04 7.32 7.48 1npqA17 ASP 30 H -0.13 0.28 -0.09 -0.55 8.40 7.91 1npqA17 ASP 30 HA -0.09 -0.16 0.36 -0.75 4.63 3.99 1npqA17 ASP 30 HB2 -0.16 0.27 0.15 -0.04 2.71 2.93 1npqA17 ASP 30 HB3 -0.10 -0.27 -0.01 -0.04 2.70 2.27 1npqA17 ALA 31 H -0.04 -0.05 0.28 -0.55 8.40 8.04 1npqA17 ALA 31 HA -0.03 0.30 0.68 -0.75 4.34 4.54 1npqA17 ALA 31 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.47 1npqA17 ASP 32 H -0.03 -0.04 0.14 -0.55 8.40 7.93 1npqA17 ASP 32 HA -0.01 0.22 0.54 -0.75 4.63 4.62 1npqA17 ASP 32 HB2 -0.01 0.09 -0.00 -0.04 2.71 2.75 1npqA17 ASP 32 HB3 -0.01 0.03 0.07 -0.04 2.70 2.74 1npqA17 GLY 33 H -0.04 -0.12 -0.25 -0.55 8.43 7.48 1npqA17 GLY 33 HA2 -0.03 0.04 0.18 -0.51 4.01 3.68 1npqA17 GLY 33 HA3 -0.01 0.22 0.42 -0.51 4.01 4.13 1npqA17 GLY 34 H -0.02 -0.17 -0.11 -0.55 8.43 7.59 1npqA17 GLY 34 HA2 0.04 0.15 0.41 -0.51 4.01 4.10 1npqA17 GLY 34 HA3 0.01 0.10 0.26 -0.51 4.01 3.88 1npqA17 GLY 35 H -0.02 -0.03 -0.01 -0.55 8.43 7.82 1npqA17 GLY 35 HA2 0.01 0.26 0.78 -0.51 4.01 4.54 1npqA17 GLY 35 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.80 1npqA17 ASP 36 H -0.04 0.19 0.19 -0.55 8.40 8.18 1npqA17 ASP 36 HA -0.16 0.19 0.51 -0.75 4.63 4.43 1npqA17 ASP 36 HB2 -0.02 -0.08 -0.27 -0.04 2.71 2.29 1npqA17 ASP 36 HB3 -0.05 -0.08 0.01 -0.04 2.70 2.53 1npqA17 ILE 37 H -0.15 0.52 0.28 -0.55 8.25 8.35 1npqA17 ILE 37 HA -0.02 0.09 0.86 -0.75 4.18 4.36 1npqA17 ILE 37 HB -0.22 0.00 0.17 -0.04 1.89 1.80 1npqA17 ILE 37 HG12 -0.22 0.01 -0.12 -0.04 1.49 1.12 1npqA17 ILE 37 HG13 -0.58 -0.02 -0.08 -0.04 1.21 0.49 1npqA17 ILE 37 HG23 0.11 0.02 -0.21 -0.04 0.93 0.80 1npqA17 ILE 37 HD13 -2.02 0.03 -0.05 -0.04 0.88 -1.20 1npqA17 SER 38 H 0.06 0.06 0.21 -0.55 8.46 8.24 1npqA17 SER 38 HA 0.04 0.43 0.99 -0.75 4.49 5.19 1npqA17 SER 38 HB2 0.01 0.08 -0.01 -0.04 3.95 3.99 1npqA17 SER 38 HB3 0.03 -0.19 0.17 -0.04 3.93 3.89 1npqA17 THR 39 H 0.03 0.29 0.19 -0.55 8.28 8.24 1npqA17 THR 39 HA 0.06 0.12 0.43 -0.75 4.39 4.24 1npqA17 THR 39 HB 0.03 0.04 0.01 -0.04 4.32 4.35 1npqA17 THR 39 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1npqA17 LYS 40 H 0.03 0.03 -0.21 -0.55 8.42 7.71 1npqA17 LYS 40 HA 0.01 0.20 0.64 -0.75 4.32 4.41 1npqA17 LYS 40 HB2 0.01 -0.04 0.10 -0.04 1.87 1.91 1npqA17 LYS 40 HB3 0.00 0.06 -0.03 -0.04 1.79 1.79 1npqA17 LYS 40 HG2 -0.00 0.05 0.00 -0.04 1.46 1.47 1npqA17 LYS 40 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 1npqA17 LYS 40 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.53 1npqA17 LYS 40 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1npqA17 LYS 40 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1npqA17 LYS 40 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.98 1npqA17 GLU 41 H 0.05 -0.06 -0.10 -0.55 8.60 7.95 1npqA17 GLU 41 HA -0.03 0.22 0.47 -0.75 4.29 4.20 1npqA17 GLU 41 HB2 0.20 -0.15 0.17 -0.04 2.09 2.26 1npqA17 GLU 41 HB3 0.26 0.16 0.07 -0.04 1.99 2.44 1npqA17 GLU 41 HG2 0.02 0.05 0.09 -0.04 2.34 2.45 1npqA17 GLU 41 HG3 0.03 -0.21 0.22 -0.04 2.34 2.34 1npqA17 LEU 42 H 0.12 0.12 -0.60 -0.55 8.37 7.46 1npqA17 LEU 42 HA 0.31 0.14 0.57 -0.75 4.35 4.61 1npqA17 LEU 42 HB2 0.18 0.14 0.10 -0.04 1.64 2.02 1npqA17 LEU 42 HB3 0.13 0.04 0.01 -0.04 1.64 1.77 1npqA17 LEU 42 HG 0.20 -0.01 -0.04 -0.04 1.64 1.74 1npqA17 LEU 42 HD13 0.36 0.00 -0.03 -0.04 0.93 1.22 1npqA17 LEU 42 HD23 0.43 0.01 -0.11 -0.04 0.89 1.17 1npqA17 GLY 43 H 0.03 0.31 -0.01 -0.55 8.43 8.21 1npqA17 GLY 43 HA2 0.00 0.05 0.29 -0.51 4.01 3.83 1npqA17 GLY 43 HA3 -0.00 0.10 0.30 -0.51 4.01 3.89 1npqA17 THR 44 H -0.09 0.16 -0.83 -0.55 8.28 6.97 1npqA17 THR 44 HA -0.08 0.06 0.35 -0.75 4.39 3.96 1npqA17 THR 44 HB -0.20 0.09 0.03 -0.04 4.32 4.20 1npqA17 THR 44 HG23 -0.18 -0.00 -0.10 -0.04 1.22 0.90 1npqA17 VAL 45 H -0.39 0.30 -0.00 -0.55 8.24 7.60 1npqA17 VAL 45 HA -0.14 0.08 0.36 -0.75 4.13 3.68 1npqA17 VAL 45 HB -0.44 0.04 0.05 -0.04 2.12 1.74 1npqA17 VAL 45 HG13 -0.83 0.04 0.03 -0.04 0.97 0.18 1npqA17 VAL 45 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 1npqA17 MET 46 H -0.11 0.50 -0.44 -0.55 8.47 7.87 1npqA17 MET 46 HA 0.01 0.02 0.50 -0.75 4.52 4.30 1npqA17 MET 46 HB2 0.01 0.13 -0.16 -0.04 2.15 2.09 1npqA17 MET 46 HB3 0.02 -0.06 -0.17 -0.04 2.03 1.78 1npqA17 MET 46 HG2 0.12 0.03 -0.07 -0.04 2.63 2.67 1npqA17 MET 46 HG3 0.10 -0.07 -0.11 -0.04 2.56 2.44 1npqA17 MET 46 HE3 0.07 -0.00 -0.03 -0.04 2.10 2.09 1npqA17 ARG 47 H -0.04 0.52 -0.22 -0.55 8.46 8.16 1npqA17 ARG 47 HA -0.01 0.40 0.69 -0.75 4.34 4.67 1npqA17 ARG 47 HB2 -0.03 0.18 0.22 -0.04 1.90 2.23 1npqA17 ARG 47 HB3 -0.02 -0.10 0.06 -0.04 1.80 1.71 1npqA17 ARG 47 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 1npqA17 ARG 47 HG3 -0.01 -0.11 0.03 -0.04 1.67 1.54 1npqA17 ARG 47 HD2 -0.01 -0.16 -0.02 -0.04 3.22 2.99 1npqA17 ARG 47 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 1npqA17 MET 48 H -0.04 0.40 -0.12 -0.55 8.47 8.17 1npqA17 MET 48 HA -0.02 0.14 0.65 -0.75 4.52 4.53 1npqA17 MET 48 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.19 1npqA17 MET 48 HB3 -0.04 -0.01 0.06 -0.04 2.03 2.00 1npqA17 MET 48 HG2 -0.08 0.08 -0.14 -0.04 2.63 2.45 1npqA17 MET 48 HG3 -0.05 0.11 -0.08 -0.04 2.56 2.50 1npqA17 MET 48 HE3 -0.05 0.01 -0.02 -0.04 2.10 1.99 1npqA17 LEU 49 H -0.02 0.02 -0.71 -0.55 8.37 7.12 1npqA17 LEU 49 HA -0.01 0.18 0.94 -0.75 4.35 4.71 1npqA17 LEU 49 HB2 -0.00 0.08 0.18 -0.04 1.64 1.86 1npqA17 LEU 49 HB3 0.01 -0.09 0.01 -0.04 1.64 1.52 1npqA17 LEU 49 HG -0.02 0.07 -0.09 -0.04 1.64 1.55 1npqA17 LEU 49 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.85 1npqA17 LEU 49 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 1npqA17 GLY 50 H -0.00 0.25 0.02 -0.55 8.43 8.15 1npqA17 GLY 50 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 1npqA17 GLY 50 HA3 -0.00 0.05 0.50 -0.51 4.01 4.05 1npqA17 GLN 51 H 0.00 0.03 0.22 -0.55 8.47 8.18 1npqA17 GLN 51 HA 0.01 0.01 0.47 -0.75 4.36 4.09 1npqA17 GLN 51 HB2 0.02 -0.01 0.22 -0.04 2.15 2.33 1npqA17 GLN 51 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 1npqA17 GLN 51 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 1npqA17 GLN 51 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 1npqA17 GLN 51 HE21 0.01 0.10 0.05 -0.04 6.97 7.08 1npqA17 GLN 51 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1npqA17 ASN 52 H 0.01 0.04 0.06 -0.55 8.53 8.09 1npqA17 ASN 52 HA 0.00 0.21 0.62 -0.75 4.76 4.84 1npqA17 ASN 52 HB2 0.00 0.18 -0.16 -0.04 2.88 2.85 1npqA17 ASN 52 HB3 0.00 -0.06 0.13 -0.04 2.79 2.82 1npqA17 ASN 52 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1npqA17 ASN 52 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 1npqA17 PRO 53 HA 0.01 0.03 0.52 -0.51 4.44 4.49 1npqA17 PRO 53 HB2 0.03 -0.03 0.03 -0.04 2.28 2.27 1npqA17 PRO 53 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 1npqA17 PRO 53 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 1npqA17 PRO 53 HG3 0.04 0.05 -0.04 -0.04 2.03 2.05 1npqA17 PRO 53 HD2 0.01 0.23 -0.28 -0.04 3.68 3.60 1npqA17 PRO 53 HD3 0.02 0.00 -0.05 -0.04 3.65 3.58 1npqA17 THR 54 H 0.01 0.18 0.26 -0.55 8.28 8.18 1npqA17 THR 54 HA 0.01 0.19 0.34 -0.75 4.39 4.17 1npqA17 THR 54 HB 0.01 -0.19 0.09 -0.04 4.32 4.18 1npqA17 THR 54 HG23 0.00 0.04 0.14 -0.04 1.22 1.36 1npqA17 LYS 55 H 0.01 0.20 0.18 -0.55 8.42 8.25 1npqA17 LYS 55 HA 0.01 0.14 0.44 -0.75 4.32 4.16 1npqA17 LYS 55 HB2 0.01 -0.01 0.21 -0.04 1.87 2.04 1npqA17 LYS 55 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1npqA17 LYS 55 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 1npqA17 LYS 55 HG3 0.01 0.05 0.07 -0.04 1.46 1.54 1npqA17 LYS 55 HD2 0.01 0.05 0.02 -0.04 1.69 1.72 1npqA17 LYS 55 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1npqA17 LYS 55 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1npqA17 LYS 55 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1npqA17 CYS 56 H 0.01 0.13 -0.04 -0.55 8.50 8.05 1npqA17 CYS 56 HA 0.01 0.11 0.36 -0.75 4.58 4.30 1npqA17 CYS 56 HB2 0.01 -0.04 0.07 -0.04 2.97 2.97 1npqA17 CYS 56 HB3 0.01 0.09 -0.06 -0.04 2.97 2.96 1npqA17 GLU 57 H 0.01 -0.01 -0.64 -0.55 8.60 7.41 1npqA17 GLU 57 HA 0.01 0.11 0.36 -0.75 4.29 4.02 1npqA17 GLU 57 HB2 0.01 -0.14 0.05 -0.04 2.09 1.97 1npqA17 GLU 57 HB3 0.02 0.07 -0.06 -0.04 1.99 1.99 1npqA17 GLU 57 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1npqA17 GLU 57 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 1npqA17 LEU 58 H 0.03 0.63 -0.08 -0.55 8.37 8.40 1npqA17 LEU 58 HA 0.04 0.06 0.45 -0.75 4.35 4.15 1npqA17 LEU 58 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 1npqA17 LEU 58 HB3 0.06 -0.08 0.11 -0.04 1.64 1.69 1npqA17 LEU 58 HG 0.03 0.15 0.04 -0.04 1.64 1.82 1npqA17 LEU 58 HD13 0.04 0.01 0.11 -0.04 0.93 1.05 1npqA17 LEU 58 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 1npqA17 ASP 59 H 0.02 0.55 -0.29 -0.55 8.40 8.13 1npqA17 ASP 59 HA 0.02 -0.04 0.43 -0.75 4.63 4.29 1npqA17 ASP 59 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1npqA17 ASP 59 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 1npqA17 ALA 60 H 0.02 0.38 -0.49 -0.55 8.40 7.77 1npqA17 ALA 60 HA 0.01 0.06 0.49 -0.75 4.34 4.15 1npqA17 ALA 60 HB3 0.01 0.07 0.10 -0.04 1.41 1.55 1npqA17 ILE 61 H 0.02 0.23 -0.28 -0.55 8.25 7.67 1npqA17 ILE 61 HA 0.02 0.16 0.56 -0.75 4.18 4.16 1npqA17 ILE 61 HB 0.03 0.02 0.20 -0.04 1.89 2.11 1npqA17 ILE 61 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.45 1npqA17 ILE 61 HG13 0.02 0.04 -0.02 -0.04 1.21 1.21 1npqA17 ILE 61 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 1npqA17 ILE 61 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.80 1npqA17 ILE 62 H 0.03 0.66 0.10 -0.55 8.25 8.49 1npqA17 ILE 62 HA 0.03 -0.01 0.29 -0.75 4.18 3.72 1npqA17 ILE 62 HB 0.03 0.06 0.10 -0.04 1.89 2.03 1npqA17 ILE 62 HG12 0.05 -0.02 -0.07 -0.04 1.49 1.41 1npqA17 ILE 62 HG13 0.05 0.26 0.05 -0.04 1.21 1.53 1npqA17 ILE 62 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 1npqA17 ILE 62 HD13 0.05 0.03 -0.23 -0.04 0.88 0.68 1npqA17 CYS 63 H 0.02 0.36 -0.44 -0.55 8.50 7.90 1npqA17 CYS 63 HA 0.01 -0.05 0.34 -0.75 4.58 4.13 1npqA17 CYS 63 HB2 0.01 0.26 0.15 -0.04 2.97 3.35 1npqA17 CYS 63 HB3 0.01 0.09 -0.04 -0.04 2.97 2.99 1npqA17 GLU 64 H 0.01 0.29 -0.54 -0.55 8.60 7.81 1npqA17 GLU 64 HA 0.00 0.08 0.52 -0.75 4.29 4.14 1npqA17 GLU 64 HB2 0.01 0.14 0.23 -0.04 2.09 2.43 1npqA17 GLU 64 HB3 0.00 -0.06 -0.06 -0.04 1.99 1.83 1npqA17 GLU 64 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 1npqA17 GLU 64 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1npqA17 VAL 65 H 0.01 0.63 -0.02 -0.55 8.24 8.30 1npqA17 VAL 65 HA -0.01 0.02 0.34 -0.75 4.13 3.72 1npqA17 VAL 65 HB 0.01 0.00 0.06 -0.04 2.12 2.15 1npqA17 VAL 65 HG13 -0.00 -0.05 -0.15 -0.04 0.97 0.73 1npqA17 VAL 65 HG23 0.00 0.03 -0.22 -0.04 0.95 0.73 1npqA17 ASP 66 H 0.01 0.93 -0.07 -0.55 8.40 8.72 1npqA17 ASP 66 HA 0.00 -0.02 0.60 -0.75 4.63 4.46 1npqA17 ASP 66 HB2 0.01 0.28 0.18 -0.04 2.71 3.13 1npqA17 ASP 66 HB3 0.00 -0.48 0.18 -0.04 2.70 2.36 1npqA17 GLU 67 H -0.01 0.20 0.23 -0.55 8.60 8.48 1npqA17 GLU 67 HA -0.00 0.25 0.46 -0.75 4.29 4.24 1npqA17 GLU 67 HB2 -0.01 -0.11 0.12 -0.04 2.09 2.04 1npqA17 GLU 67 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1npqA17 GLU 67 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.24 1npqA17 GLU 67 HG3 -0.01 0.14 -0.02 -0.04 2.34 2.41 1npqA17 ASP 68 H -0.00 -0.08 -0.09 -0.55 8.40 7.69 1npqA17 ASP 68 HA -0.00 0.21 0.59 -0.75 4.63 4.68 1npqA17 ASP 68 HB2 -0.00 0.09 -0.00 -0.04 2.71 2.75 1npqA17 ASP 68 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.69 1npqA17 GLY 69 H 0.00 -0.15 -0.28 -0.55 8.43 7.46 1npqA17 GLY 69 HA2 0.00 0.10 0.24 -0.51 4.01 3.84 1npqA17 GLY 69 HA3 0.00 0.26 0.74 -0.51 4.01 4.50 1npqA17 SER 70 H 0.00 -0.09 0.12 -0.55 8.46 7.95 1npqA17 SER 70 HA 0.00 0.32 0.85 -0.75 4.49 4.91 1npqA17 SER 70 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 1npqA17 SER 70 HB3 0.00 0.11 -0.02 -0.04 3.93 3.98 1npqA17 GLY 71 H 0.01 -0.01 0.08 -0.55 8.43 7.96 1npqA17 GLY 71 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 1npqA17 GLY 71 HA3 0.01 0.14 0.42 -0.51 4.01 4.07 1npqA17 THR 72 H 0.01 -0.03 -0.49 -0.55 8.28 7.22 1npqA17 THR 72 HA 0.00 0.27 0.82 -0.75 4.39 4.73 1npqA17 THR 72 HB -0.01 -0.04 -0.20 -0.04 4.32 4.03 1npqA17 THR 72 HG23 0.00 0.03 -0.28 -0.04 1.22 0.93 1npqA17 ILE 73 H -0.02 0.53 0.20 -0.55 8.25 8.41 1npqA17 ILE 73 HA 0.01 0.07 0.76 -0.75 4.18 4.27 1npqA17 ILE 73 HB -0.04 -0.10 0.21 -0.04 1.89 1.93 1npqA17 ILE 73 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.30 1npqA17 ILE 73 HG13 0.03 0.19 -0.03 -0.04 1.21 1.36 1npqA17 ILE 73 HG23 0.12 0.06 -0.28 -0.04 0.93 0.80 1npqA17 ILE 73 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.84 1npqA17 ASP 74 H 0.02 0.10 0.09 -0.55 8.40 8.07 1npqA17 ASP 74 HA 0.07 0.22 0.44 -0.75 4.63 4.60 1npqA17 ASP 74 HB2 0.07 -0.17 0.08 -0.04 2.71 2.65 1npqA17 ASP 74 HB3 0.12 -0.01 0.20 -0.04 2.70 2.96 1npqA17 PHE 75 H 0.37 0.16 0.14 -0.55 8.34 8.46 1npqA17 PHE 75 HA 0.28 0.20 0.43 -0.75 4.62 4.77 1npqA17 PHE 75 HB2 0.03 -0.05 0.23 -0.04 3.15 3.32 1npqA17 PHE 75 HB3 0.01 0.07 0.08 -0.04 3.06 3.18 1npqA17 PHE 75 HD2 0.00 -0.04 0.03 -0.04 7.28 7.23 1npqA17 PHE 75 HE2 0.06 0.04 -0.02 -0.04 7.38 7.42 1npqA17 PHE 75 HZ 0.12 0.05 -0.02 -0.04 7.32 7.42 1npqA17 GLU 76 H 0.18 0.14 0.09 -0.55 8.60 8.48 1npqA17 GLU 76 HA 0.01 0.17 0.43 -0.75 4.29 4.15 1npqA17 GLU 76 HB2 0.02 -0.12 0.08 -0.04 2.09 2.03 1npqA17 GLU 76 HB3 -0.01 0.35 0.19 -0.04 1.99 2.47 1npqA17 GLU 76 HG2 0.00 0.10 0.02 -0.04 2.34 2.42 1npqA17 GLU 76 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1npqA17 GLU 77 H 0.06 0.02 -0.51 -0.55 8.60 7.62 1npqA17 GLU 77 HA -0.03 0.02 0.33 -0.75 4.29 3.86 1npqA17 GLU 77 HB2 0.04 -0.10 -0.03 -0.04 2.09 1.96 1npqA17 GLU 77 HB3 0.02 0.08 -0.04 -0.04 1.99 2.00 1npqA17 GLU 77 HG2 -0.01 0.11 0.07 -0.04 2.34 2.47 1npqA17 GLU 77 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1npqA17 PHE 78 H 0.08 0.47 -0.75 -0.55 8.34 7.58 1npqA17 PHE 78 HA -0.23 -0.00 0.33 -0.75 4.62 3.96 1npqA17 PHE 78 HB2 -0.13 0.17 0.11 -0.04 3.15 3.26 1npqA17 PHE 78 HB3 -0.37 0.04 -0.03 -0.04 3.06 2.66 1npqA17 PHE 78 HD2 -0.20 -0.02 -0.03 -0.04 7.28 6.99 1npqA17 PHE 78 HE2 -0.06 0.05 0.01 -0.04 7.38 7.33 1npqA17 PHE 78 HZ -0.23 -0.02 -0.04 -0.04 7.32 6.99 1npqA17 LEU 79 H -0.21 0.65 -0.41 -0.55 8.37 7.85 1npqA17 LEU 79 HA -0.72 0.20 0.74 -0.75 4.35 3.82 1npqA17 LEU 79 HB2 -0.12 0.04 0.08 -0.04 1.64 1.60 1npqA17 LEU 79 HB3 -0.05 0.01 -0.19 -0.04 1.64 1.37 1npqA17 LEU 79 HG -0.51 0.02 -0.16 -0.04 1.64 0.95 1npqA17 LEU 79 HD13 -0.09 -0.01 0.08 -0.04 0.93 0.87 1npqA17 LEU 79 HD23 0.05 0.00 -0.10 -0.04 0.89 0.81 1npqA17 VAL 80 H -0.12 0.23 0.03 -0.55 8.24 7.83 1npqA17 VAL 80 HA -0.09 0.05 0.39 -0.75 4.13 3.72 1npqA17 VAL 80 HB -0.06 0.08 0.07 -0.04 2.12 2.16 1npqA17 VAL 80 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1npqA17 VAL 80 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.74 1npqA17 MET 81 H -0.10 0.53 -0.25 -0.55 8.47 8.10 1npqA17 MET 81 HA -0.03 0.05 0.27 -0.75 4.52 4.05 1npqA17 MET 81 HB2 -0.05 -0.01 -0.13 -0.04 2.15 1.92 1npqA17 MET 81 HB3 -0.03 -0.05 0.00 -0.04 2.03 1.91 1npqA17 MET 81 HG2 -0.18 0.06 0.11 -0.04 2.63 2.57 1npqA17 MET 81 HG3 -0.21 -0.14 -0.35 -0.04 2.56 1.82 1npqA17 MET 81 HE3 -0.06 -0.01 -0.18 -0.04 2.10 1.81 1npqA17 MET 82 H -0.01 0.24 -0.60 -0.55 8.47 7.56 1npqA17 MET 82 HA 0.03 0.14 0.64 -0.75 4.52 4.57 1npqA17 MET 82 HB2 0.29 0.11 0.06 -0.04 2.15 2.57 1npqA17 MET 82 HB3 0.10 0.01 -0.10 -0.04 2.03 2.00 1npqA17 MET 82 HG2 0.02 0.00 -0.05 -0.04 2.63 2.56 1npqA17 MET 82 HG3 0.10 0.01 -0.06 -0.04 2.56 2.56 1npqA17 MET 82 HE3 -0.40 0.01 -0.01 -0.04 2.10 1.65 1npqA17 VAL 83 H 0.03 0.45 0.01 -0.55 8.24 8.18 1npqA17 VAL 83 HA 0.10 0.05 0.34 -0.75 4.13 3.87 1npqA17 VAL 83 HB -0.07 -0.02 0.10 -0.04 2.12 2.09 1npqA17 VAL 83 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 1npqA17 VAL 83 HG23 0.04 -0.04 -0.21 -0.04 0.95 0.70 1npqA17 ARG 84 H 0.00 0.56 -0.44 -0.55 8.46 8.03 1npqA17 ARG 84 HA 0.02 0.08 0.43 -0.75 4.34 4.12 1npqA17 ARG 84 HB2 -0.00 0.12 -0.07 -0.04 1.90 1.91 1npqA17 ARG 84 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.72 1npqA17 ARG 84 HG2 -0.03 -0.09 -0.07 -0.04 1.67 1.43 1npqA17 ARG 84 HG3 -0.03 0.14 -0.08 -0.04 1.67 1.65 1npqA17 ARG 84 HD2 -0.02 0.15 -0.06 -0.04 3.22 3.25 1npqA17 ARG 84 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1npqA17 GLN 85 H 0.02 0.23 -0.45 -0.55 8.47 7.73 1npqA17 GLN 85 HA 0.02 0.14 0.74 -0.75 4.36 4.51 1npqA17 GLN 85 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 1npqA17 GLN 85 HB3 0.01 -0.05 0.15 -0.04 2.02 2.09 1npqA17 GLN 85 HG2 0.01 0.29 0.10 -0.04 2.40 2.76 1npqA17 GLN 85 HG3 0.01 -0.08 0.02 -0.04 2.39 2.30 1npqA17 GLN 85 HE21 0.00 0.10 -0.12 -0.04 6.97 6.91 1npqA17 GLN 85 HE22 0.01 0.00 -0.14 -0.04 7.69 7.52 1npqA17 MET 86 H 0.05 0.06 -0.58 -0.55 8.47 7.45 1npqA17 MET 86 HA 0.02 0.15 0.93 -0.75 4.52 4.87 1npqA17 MET 86 HB2 0.07 0.04 0.05 -0.04 2.15 2.27 1npqA17 MET 86 HB3 0.06 -0.02 -0.07 -0.04 2.03 1.96 1npqA17 MET 86 HG2 0.01 0.00 0.00 -0.04 2.63 2.61 1npqA17 MET 86 HG3 0.03 0.03 -0.19 -0.04 2.56 2.38 1npqA17 MET 86 HE3 0.04 -0.03 -0.14 -0.04 2.10 1.93 1npqA17 LYS 87 H 0.08 0.37 -0.01 -0.55 8.42 8.31 1npqA17 LYS 87 HA 0.04 0.17 0.81 -0.75 4.32 4.59 1npqA17 LYS 87 HB2 0.05 0.01 0.18 -0.04 1.87 2.07 1npqA17 LYS 87 HB3 0.05 -0.00 -0.05 -0.04 1.79 1.74 1npqA17 LYS 87 HG2 0.26 0.09 0.15 -0.04 1.46 1.92 1npqA17 LYS 87 HG3 0.22 -0.06 0.08 -0.04 1.46 1.66 1npqA17 LYS 87 HD2 0.12 -0.18 -0.08 -0.04 1.69 1.50 1npqA17 LYS 87 HD3 0.27 0.00 0.15 -0.04 1.68 2.06 1npqA17 LYS 87 HE2 0.24 -0.06 -0.05 -0.04 2.99 3.07 1npqA17 LYS 87 HE3 0.20 -0.05 0.06 -0.04 2.99 3.16 1npqA17 GLU 88 H 0.04 0.07 -0.15 -0.55 8.60 8.01 1npqA17 GLU 88 HA 0.05 0.05 0.57 -0.75 4.29 4.20 1npqA17 GLU 88 HB2 0.03 0.15 0.14 -0.04 2.09 2.36 1npqA17 GLU 88 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.89 1npqA17 GLU 88 HG2 0.02 -0.13 0.19 -0.04 2.34 2.38 1npqA17 GLU 88 HG3 0.02 0.18 0.13 -0.04 2.34 2.62 1npqA17 ASP 89 H 0.03 0.03 0.13 -0.55 8.40 8.04 1npqA17 ASP 89 HA 0.02 -0.05 0.37 -0.75 4.63 4.22 1npqA17 ASP 89 HB2 0.02 -0.06 -0.36 -0.04 2.71 2.27 1npqA17 ASP 89 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 1npqA17 ALA 90 H 0.02 0.18 0.05 -0.55 8.40 8.10 1npqA17 ALA 90 HA 0.02 0.29 0.55 -0.75 4.34 4.45 1npqA17 ALA 90 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34