============================================================================= 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 -11.217 7.427 5.360 -99.200 -91.000 PHE 22 1.000 -0.313 4.828 0.688 -99.200 -91.000 PHE 26 1.000 1.061 2.725 -8.043 -99.200 -91.000 PHE 29 1.000 4.631 -2.458 -2.998 -99.200 -91.000 PHE 75 1.000 -2.869 2.396 -11.221 -99.200 -91.000 PHE 78 1.000 1.106 0.702 -2.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqA9 ALA 1 HA -0.00 -0.08 0.20 -0.75 4.34 3.71 1npqA9 ALA 1 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1npqA9 SER 2 H 0.00 0.11 0.07 -0.55 8.46 8.10 1npqA9 SER 2 HA 0.00 0.10 0.71 -0.75 4.49 4.55 1npqA9 SER 2 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1npqA9 SER 2 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1npqA9 MET 3 H 0.00 0.26 0.21 -0.55 8.47 8.39 1npqA9 MET 3 HA 0.01 0.15 0.55 -0.75 4.52 4.48 1npqA9 MET 3 HB2 0.00 0.07 -0.30 -0.04 2.15 1.88 1npqA9 MET 3 HB3 0.01 -0.06 0.03 -0.04 2.03 1.96 1npqA9 MET 3 HG2 0.01 -0.08 0.10 -0.04 2.63 2.61 1npqA9 MET 3 HG3 0.00 0.27 0.04 -0.04 2.56 2.83 1npqA9 MET 3 HE3 -0.00 0.00 -0.23 -0.04 2.10 1.84 1npqA9 THR 4 H 0.01 0.18 0.12 -0.55 8.28 8.03 1npqA9 THR 4 HA 0.02 0.10 0.64 -0.75 4.39 4.40 1npqA9 THR 4 HB 0.01 0.11 0.13 -0.04 4.32 4.53 1npqA9 THR 4 HG23 0.01 -0.00 0.15 -0.04 1.22 1.34 1npqA9 ASP 5 H 0.02 0.31 0.30 -0.55 8.40 8.48 1npqA9 ASP 5 HA 0.01 0.21 0.84 -0.75 4.63 4.93 1npqA9 ASP 5 HB2 0.01 0.08 0.10 -0.04 2.71 2.86 1npqA9 ASP 5 HB3 -0.00 -0.05 0.17 -0.04 2.70 2.77 1npqA9 GLN 6 H 0.03 0.15 -0.03 -0.55 8.47 8.07 1npqA9 GLN 6 HA 0.10 0.10 0.37 -0.75 4.36 4.18 1npqA9 GLN 6 HB2 0.07 0.09 0.06 -0.04 2.15 2.33 1npqA9 GLN 6 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1npqA9 GLN 6 HG2 0.03 -0.16 -0.04 -0.04 2.40 2.19 1npqA9 GLN 6 HG3 0.03 0.01 -0.22 -0.04 2.39 2.18 1npqA9 GLN 6 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 1npqA9 GLN 6 HE22 0.01 0.21 -0.02 -0.04 7.69 7.85 1npqA9 GLN 7 H 0.03 0.12 -0.60 -0.55 8.47 7.47 1npqA9 GLN 7 HA 0.03 0.07 0.35 -0.75 4.36 4.05 1npqA9 GLN 7 HB2 0.02 0.10 -0.08 -0.04 2.15 2.15 1npqA9 GLN 7 HB3 0.03 -0.16 -0.20 -0.04 2.02 1.65 1npqA9 GLN 7 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.28 1npqA9 GLN 7 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 1npqA9 GLN 7 HE21 0.03 0.08 0.02 -0.04 6.97 7.06 1npqA9 GLN 7 HE22 0.04 -0.16 -0.00 -0.04 7.69 7.52 1npqA9 ALA 8 H 0.01 0.52 -0.24 -0.55 8.40 8.15 1npqA9 ALA 8 HA -0.01 0.09 0.59 -0.75 4.34 4.26 1npqA9 ALA 8 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1npqA9 GLU 9 H -0.02 0.37 0.02 -0.55 8.60 8.43 1npqA9 GLU 9 HA -0.29 0.09 0.33 -0.75 4.29 3.67 1npqA9 GLU 9 HB2 0.11 0.04 0.05 -0.04 2.09 2.25 1npqA9 GLU 9 HB3 -0.84 0.05 0.01 -0.04 1.99 1.17 1npqA9 GLU 9 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 1npqA9 GLU 9 HG3 0.04 -0.04 -0.06 -0.04 2.34 2.25 1npqA9 ALA 10 H 0.08 0.32 -0.48 -0.55 8.40 7.77 1npqA9 ALA 10 HA 0.38 0.05 0.26 -0.75 4.34 4.28 1npqA9 ALA 10 HB3 0.06 0.02 -0.10 -0.04 1.41 1.36 1npqA9 ARG 11 H 0.01 0.29 -0.24 -0.55 8.46 7.97 1npqA9 ARG 11 HA 0.05 -0.01 0.30 -0.75 4.34 3.93 1npqA9 ARG 11 HB2 -0.00 0.02 0.17 -0.04 1.90 2.05 1npqA9 ARG 11 HB3 -0.01 0.06 -0.03 -0.04 1.80 1.78 1npqA9 ARG 11 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 1npqA9 ARG 11 HG3 0.04 -0.03 0.06 -0.04 1.67 1.69 1npqA9 ARG 11 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.17 1npqA9 ARG 11 HD3 0.01 -0.01 0.06 -0.04 3.22 3.23 1npqA9 ALA 12 H -0.09 0.27 -0.64 -0.55 8.40 7.39 1npqA9 ALA 12 HA -0.04 0.12 0.73 -0.75 4.34 4.39 1npqA9 ALA 12 HB3 -0.19 -0.02 0.07 -0.04 1.41 1.23 1npqA9 PHE 13 H 0.01 0.39 0.03 -0.55 8.34 8.21 1npqA9 PHE 13 HA 0.02 0.03 0.49 -0.75 4.62 4.40 1npqA9 PHE 13 HB2 0.03 0.02 0.13 -0.04 3.15 3.28 1npqA9 PHE 13 HB3 0.02 -0.06 0.02 -0.04 3.06 3.01 1npqA9 PHE 13 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 1npqA9 PHE 13 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 1npqA9 PHE 13 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.22 1npqA9 LEU 14 H 0.13 0.29 -0.37 -0.55 8.37 7.87 1npqA9 LEU 14 HA 0.10 0.16 0.88 -0.75 4.35 4.74 1npqA9 LEU 14 HB2 0.16 0.04 -0.12 -0.04 1.64 1.68 1npqA9 LEU 14 HB3 0.09 -0.14 0.09 -0.04 1.64 1.64 1npqA9 LEU 14 HG 0.19 -0.06 -0.43 -0.04 1.64 1.30 1npqA9 LEU 14 HD13 0.33 0.04 -0.16 -0.04 0.93 1.10 1npqA9 LEU 14 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1npqA9 SER 15 H 0.05 0.06 0.14 -0.55 8.46 8.17 1npqA9 SER 15 HA 0.04 0.28 0.67 -0.75 4.49 4.72 1npqA9 SER 15 HB2 0.02 -0.21 0.07 -0.04 3.95 3.79 1npqA9 SER 15 HB3 0.02 0.07 0.16 -0.04 3.93 4.13 1npqA9 GLU 16 H 0.03 0.24 0.18 -0.55 8.60 8.50 1npqA9 GLU 16 HA 0.04 0.13 0.37 -0.75 4.29 4.07 1npqA9 GLU 16 HB2 0.02 0.04 0.19 -0.04 2.09 2.30 1npqA9 GLU 16 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 1npqA9 GLU 16 HG2 0.03 -0.01 0.12 -0.04 2.34 2.44 1npqA9 GLU 16 HG3 0.02 0.06 0.07 -0.04 2.34 2.44 1npqA9 GLU 17 H 0.02 0.03 -0.52 -0.55 8.60 7.59 1npqA9 GLU 17 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1npqA9 GLU 17 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 1npqA9 GLU 17 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 1npqA9 GLU 17 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1npqA9 GLU 17 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1npqA9 MET 18 H 0.00 0.13 -0.07 -0.55 8.47 7.99 1npqA9 MET 18 HA -0.15 0.06 0.33 -0.75 4.52 4.01 1npqA9 MET 18 HB2 -0.01 -0.11 0.15 -0.04 2.15 2.14 1npqA9 MET 18 HB3 0.06 0.08 -0.07 -0.04 2.03 2.05 1npqA9 MET 18 HG2 -0.09 0.04 0.01 -0.04 2.63 2.54 1npqA9 MET 18 HG3 -0.50 0.01 0.08 -0.04 2.56 2.10 1npqA9 MET 18 HE3 -0.10 0.02 -0.01 -0.04 2.10 1.97 1npqA9 ILE 19 H 0.08 0.22 -0.85 -0.55 8.25 7.15 1npqA9 ILE 19 HA 0.37 0.09 0.56 -0.75 4.18 4.44 1npqA9 ILE 19 HB 0.08 0.14 0.19 -0.04 1.89 2.26 1npqA9 ILE 19 HG12 0.16 -0.05 -0.05 -0.04 1.49 1.50 1npqA9 ILE 19 HG13 0.15 0.07 -0.18 -0.04 1.21 1.21 1npqA9 ILE 19 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1npqA9 ILE 19 HD13 0.06 0.03 -0.04 -0.04 0.88 0.88 1npqA9 ALA 20 H 0.06 0.70 0.20 -0.55 8.40 8.81 1npqA9 ALA 20 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1npqA9 ALA 20 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1npqA9 GLU 21 H 0.04 0.30 -0.71 -0.55 8.60 7.68 1npqA9 GLU 21 HA 0.06 0.11 0.66 -0.75 4.29 4.37 1npqA9 GLU 21 HB2 -0.10 0.06 -0.02 -0.04 2.09 2.00 1npqA9 GLU 21 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1npqA9 GLU 21 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 1npqA9 GLU 21 HG3 -0.00 0.12 -0.00 -0.04 2.34 2.41 1npqA9 PHE 22 H 0.16 0.24 -0.22 -0.55 8.34 7.97 1npqA9 PHE 22 HA 0.24 0.01 0.42 -0.75 4.62 4.54 1npqA9 PHE 22 HB2 0.10 0.09 0.42 -0.04 3.15 3.71 1npqA9 PHE 22 HB3 0.25 -0.10 -0.04 -0.04 3.06 3.13 1npqA9 PHE 22 HD2 -0.07 -0.08 -0.04 -0.04 7.28 7.05 1npqA9 PHE 22 HE2 -0.36 -0.05 0.02 -0.04 7.38 6.95 1npqA9 PHE 22 HZ -0.17 -0.08 0.11 -0.04 7.32 7.14 1npqA9 LYS 23 H 0.23 0.46 -0.35 -0.55 8.42 8.21 1npqA9 LYS 23 HA 0.14 0.03 0.44 -0.75 4.32 4.18 1npqA9 LYS 23 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 1npqA9 LYS 23 HB3 0.05 0.15 -0.03 -0.04 1.79 1.92 1npqA9 LYS 23 HG2 -0.13 -0.06 0.09 -0.04 1.46 1.32 1npqA9 LYS 23 HG3 -0.12 -0.03 -0.01 -0.04 1.46 1.26 1npqA9 LYS 23 HD2 0.04 0.09 -0.18 -0.04 1.69 1.60 1npqA9 LYS 23 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.63 1npqA9 LYS 23 HE2 0.03 0.00 -0.02 -0.04 2.99 2.95 1npqA9 LYS 23 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1npqA9 ALA 24 H 0.20 0.31 -0.67 -0.55 8.40 7.70 1npqA9 ALA 24 HA 0.11 0.04 0.36 -0.75 4.34 4.10 1npqA9 ALA 24 HB3 0.13 -0.00 0.17 -0.04 1.41 1.67 1npqA9 ALA 25 H 0.29 0.27 -0.03 -0.55 8.40 8.39 1npqA9 ALA 25 HA 0.11 0.06 0.48 -0.75 4.34 4.24 1npqA9 ALA 25 HB3 0.26 0.03 0.06 -0.04 1.41 1.72 1npqA9 PHE 26 H 0.30 0.23 -0.97 -0.55 8.34 7.35 1npqA9 PHE 26 HA -0.23 -0.04 0.29 -0.75 4.62 3.88 1npqA9 PHE 26 HB2 -0.01 0.01 0.16 -0.04 3.15 3.27 1npqA9 PHE 26 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.02 1npqA9 PHE 26 HD2 -0.19 0.10 -0.04 -0.04 7.28 7.11 1npqA9 PHE 26 HE2 -0.48 0.02 0.01 -0.04 7.38 6.89 1npqA9 PHE 26 HZ -1.20 -0.17 0.02 -0.04 7.32 5.93 1npqA9 ASP 27 H 0.14 0.24 -0.56 -0.55 8.40 7.68 1npqA9 ASP 27 HA 0.05 0.11 0.65 -0.75 4.63 4.68 1npqA9 ASP 27 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 1npqA9 ASP 27 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 1npqA9 MET 28 H 0.03 0.06 0.05 -0.55 8.47 8.06 1npqA9 MET 28 HA -0.03 0.08 0.34 -0.75 4.52 4.15 1npqA9 MET 28 HB2 -0.07 -0.05 0.15 -0.04 2.15 2.14 1npqA9 MET 28 HB3 -0.11 -0.02 0.02 -0.04 2.03 1.88 1npqA9 MET 28 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 1npqA9 MET 28 HG3 -0.02 0.00 0.05 -0.04 2.56 2.56 1npqA9 MET 28 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1npqA9 PHE 29 H 0.05 0.71 -0.25 -0.55 8.34 8.30 1npqA9 PHE 29 HA -0.10 0.03 0.38 -0.75 4.62 4.17 1npqA9 PHE 29 HB2 -0.33 0.21 -0.01 -0.04 3.15 2.98 1npqA9 PHE 29 HB3 -0.34 -0.12 -0.04 -0.04 3.06 2.52 1npqA9 PHE 29 HD2 -0.15 -0.06 -0.29 -0.04 7.28 6.74 1npqA9 PHE 29 HE2 0.21 -0.06 -0.10 -0.04 7.38 7.39 1npqA9 PHE 29 HZ 0.27 -0.02 -0.04 -0.04 7.32 7.49 1npqA9 ASP 30 H -0.09 0.23 -0.12 -0.55 8.40 7.88 1npqA9 ASP 30 HA -0.07 -0.14 0.39 -0.75 4.63 4.06 1npqA9 ASP 30 HB2 -0.14 0.26 0.16 -0.04 2.71 2.95 1npqA9 ASP 30 HB3 -0.09 -0.22 -0.00 -0.04 2.70 2.34 1npqA9 ALA 31 H -0.03 -0.05 0.27 -0.55 8.40 8.04 1npqA9 ALA 31 HA -0.02 0.30 0.67 -0.75 4.34 4.53 1npqA9 ALA 31 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1npqA9 ASP 32 H -0.02 -0.06 0.12 -0.55 8.40 7.90 1npqA9 ASP 32 HA -0.01 0.24 0.64 -0.75 4.63 4.75 1npqA9 ASP 32 HB2 -0.01 0.08 -0.04 -0.04 2.71 2.70 1npqA9 ASP 32 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 1npqA9 GLY 33 H -0.03 -0.13 -0.12 -0.55 8.43 7.60 1npqA9 GLY 33 HA2 -0.04 -0.03 0.24 -0.51 4.01 3.68 1npqA9 GLY 33 HA3 -0.01 0.24 0.44 -0.51 4.01 4.17 1npqA9 GLY 34 H -0.03 -0.11 0.04 -0.55 8.43 7.79 1npqA9 GLY 34 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 1npqA9 GLY 34 HA3 0.01 0.18 0.38 -0.51 4.01 4.07 1npqA9 GLY 35 H -0.04 -0.05 0.17 -0.55 8.43 7.97 1npqA9 GLY 35 HA2 -0.01 0.14 0.44 -0.51 4.01 4.08 1npqA9 GLY 35 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 1npqA9 ASP 36 H -0.06 -0.04 0.10 -0.55 8.40 7.86 1npqA9 ASP 36 HA -0.17 0.08 0.33 -0.75 4.63 4.11 1npqA9 ASP 36 HB2 -0.04 0.17 -0.40 -0.04 2.71 2.41 1npqA9 ASP 36 HB3 -0.08 -0.07 -0.11 -0.04 2.70 2.41 1npqA9 ILE 37 H -0.17 0.44 0.29 -0.55 8.25 8.26 1npqA9 ILE 37 HA -0.08 0.08 0.80 -0.75 4.18 4.23 1npqA9 ILE 37 HB -0.24 -0.01 0.18 -0.04 1.89 1.78 1npqA9 ILE 37 HG12 -0.23 0.00 -0.13 -0.04 1.49 1.09 1npqA9 ILE 37 HG13 -0.51 -0.05 -0.07 -0.04 1.21 0.55 1npqA9 ILE 37 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 1npqA9 ILE 37 HD13 -1.51 0.02 -0.05 -0.04 0.88 -0.70 1npqA9 SER 38 H 0.01 0.05 0.17 -0.55 8.46 8.14 1npqA9 SER 38 HA 0.01 0.49 0.95 -0.75 4.49 5.18 1npqA9 SER 38 HB2 0.01 -0.23 0.17 -0.04 3.95 3.85 1npqA9 SER 38 HB3 0.00 0.13 0.20 -0.04 3.93 4.23 1npqA9 THR 39 H 0.02 0.24 0.19 -0.55 8.28 8.18 1npqA9 THR 39 HA 0.05 0.14 0.45 -0.75 4.39 4.27 1npqA9 THR 39 HB 0.02 0.03 0.03 -0.04 4.32 4.36 1npqA9 THR 39 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 1npqA9 LYS 40 H 0.02 0.11 -0.00 -0.55 8.42 7.99 1npqA9 LYS 40 HA 0.01 0.12 0.45 -0.75 4.32 4.15 1npqA9 LYS 40 HB2 0.01 -0.04 0.11 -0.04 1.87 1.90 1npqA9 LYS 40 HB3 0.00 0.10 -0.02 -0.04 1.79 1.83 1npqA9 LYS 40 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 1npqA9 LYS 40 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1npqA9 LYS 40 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 1npqA9 LYS 40 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1npqA9 LYS 40 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1npqA9 LYS 40 HE3 0.00 -0.07 0.04 -0.04 2.99 2.92 1npqA9 GLU 41 H 0.04 -0.02 -0.27 -0.55 8.60 7.80 1npqA9 GLU 41 HA 0.02 0.17 0.37 -0.75 4.29 4.09 1npqA9 GLU 41 HB2 0.10 -0.04 0.09 -0.04 2.09 2.19 1npqA9 GLU 41 HB3 0.21 0.10 0.00 -0.04 1.99 2.25 1npqA9 GLU 41 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 1npqA9 GLU 41 HG3 0.01 -0.15 0.15 -0.04 2.34 2.31 1npqA9 LEU 42 H 0.10 0.17 -0.81 -0.55 8.37 7.28 1npqA9 LEU 42 HA 0.28 0.09 0.57 -0.75 4.35 4.53 1npqA9 LEU 42 HB2 0.13 0.15 0.16 -0.04 1.64 2.04 1npqA9 LEU 42 HB3 0.12 0.02 -0.01 -0.04 1.64 1.72 1npqA9 LEU 42 HG 0.17 -0.03 -0.01 -0.04 1.64 1.73 1npqA9 LEU 42 HD13 0.44 -0.01 -0.01 -0.04 0.93 1.31 1npqA9 LEU 42 HD23 0.25 -0.02 -0.14 -0.04 0.89 0.94 1npqA9 GLY 43 H 0.03 0.37 0.08 -0.55 8.43 8.37 1npqA9 GLY 43 HA2 0.00 0.05 0.27 -0.51 4.01 3.83 1npqA9 GLY 43 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1npqA9 THR 44 H -0.05 0.22 -0.84 -0.55 8.28 7.07 1npqA9 THR 44 HA -0.06 0.06 0.39 -0.75 4.39 4.02 1npqA9 THR 44 HB -0.11 0.13 0.07 -0.04 4.32 4.37 1npqA9 THR 44 HG23 -0.11 -0.00 -0.08 -0.04 1.22 0.99 1npqA9 VAL 45 H -0.29 0.31 0.04 -0.55 8.24 7.75 1npqA9 VAL 45 HA -0.17 0.07 0.33 -0.75 4.13 3.60 1npqA9 VAL 45 HB -0.49 0.04 0.00 -0.04 2.12 1.64 1npqA9 VAL 45 HG13 -1.40 0.07 0.09 -0.04 0.97 -0.31 1npqA9 VAL 45 HG23 -0.22 -0.02 -0.04 -0.04 0.95 0.63 1npqA9 MET 46 H -0.16 0.61 -0.26 -0.55 8.47 8.10 1npqA9 MET 46 HA -0.02 -0.02 0.41 -0.75 4.52 4.14 1npqA9 MET 46 HB2 -0.01 0.18 -0.18 -0.04 2.15 2.10 1npqA9 MET 46 HB3 0.02 -0.09 -0.15 -0.04 2.03 1.77 1npqA9 MET 46 HG2 0.07 -0.03 -0.04 -0.04 2.63 2.60 1npqA9 MET 46 HG3 0.12 -0.02 -0.06 -0.04 2.56 2.55 1npqA9 MET 46 HE3 0.07 0.00 -0.00 -0.04 2.10 2.13 1npqA9 ARG 47 H -0.05 0.38 -0.42 -0.55 8.46 7.82 1npqA9 ARG 47 HA -0.02 0.41 0.68 -0.75 4.34 4.66 1npqA9 ARG 47 HB2 -0.03 0.26 0.26 -0.04 1.90 2.34 1npqA9 ARG 47 HB3 -0.02 -0.11 0.07 -0.04 1.80 1.69 1npqA9 ARG 47 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 1npqA9 ARG 47 HG3 -0.01 -0.12 0.01 -0.04 1.67 1.51 1npqA9 ARG 47 HD2 -0.01 -0.17 -0.01 -0.04 3.22 2.99 1npqA9 ARG 47 HD3 -0.02 0.10 0.00 -0.04 3.22 3.26 1npqA9 MET 48 H -0.05 0.39 -0.15 -0.55 8.47 8.12 1npqA9 MET 48 HA -0.03 0.13 0.66 -0.75 4.52 4.53 1npqA9 MET 48 HB2 -0.03 -0.05 0.16 -0.04 2.15 2.18 1npqA9 MET 48 HB3 -0.04 -0.02 0.05 -0.04 2.03 1.97 1npqA9 MET 48 HG2 -0.08 0.08 -0.18 -0.04 2.63 2.41 1npqA9 MET 48 HG3 -0.07 0.20 -0.03 -0.04 2.56 2.62 1npqA9 MET 48 HE3 -0.08 -0.01 -0.02 -0.04 2.10 1.95 1npqA9 LEU 49 H -0.03 0.05 -0.65 -0.55 8.37 7.19 1npqA9 LEU 49 HA -0.01 0.18 0.95 -0.75 4.35 4.71 1npqA9 LEU 49 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 1npqA9 LEU 49 HB3 -0.00 -0.09 -0.01 -0.04 1.64 1.50 1npqA9 LEU 49 HG -0.05 0.12 -0.11 -0.04 1.64 1.57 1npqA9 LEU 49 HD13 0.00 -0.05 -0.05 -0.04 0.93 0.79 1npqA9 LEU 49 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1npqA9 GLY 50 H -0.01 0.27 0.02 -0.55 8.43 8.16 1npqA9 GLY 50 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1npqA9 GLY 50 HA3 -0.00 0.04 0.49 -0.51 4.01 4.03 1npqA9 GLN 51 H 0.00 0.03 0.21 -0.55 8.47 8.16 1npqA9 GLN 51 HA 0.01 0.02 0.46 -0.75 4.36 4.09 1npqA9 GLN 51 HB2 0.02 -0.02 0.18 -0.04 2.15 2.28 1npqA9 GLN 51 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1npqA9 GLN 51 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1npqA9 GLN 51 HG3 0.01 -0.13 0.09 -0.04 2.39 2.32 1npqA9 GLN 51 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1npqA9 GLN 51 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1npqA9 ASN 52 H 0.01 0.04 0.06 -0.55 8.53 8.09 1npqA9 ASN 52 HA 0.00 0.21 0.61 -0.75 4.76 4.83 1npqA9 ASN 52 HB2 0.00 0.12 -0.16 -0.04 2.88 2.80 1npqA9 ASN 52 HB3 0.00 -0.09 0.18 -0.04 2.79 2.84 1npqA9 ASN 52 HD21 -0.00 0.15 -0.03 -0.04 7.03 7.10 1npqA9 ASN 52 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1npqA9 PRO 53 HA 0.01 0.02 0.53 -0.51 4.44 4.49 1npqA9 PRO 53 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.24 1npqA9 PRO 53 HB3 0.02 0.05 0.03 -0.04 2.02 2.09 1npqA9 PRO 53 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 1npqA9 PRO 53 HG3 0.04 0.06 -0.03 -0.04 2.03 2.06 1npqA9 PRO 53 HD2 0.01 0.23 -0.31 -0.04 3.68 3.57 1npqA9 PRO 53 HD3 0.02 -0.02 -0.02 -0.04 3.65 3.58 1npqA9 THR 54 H 0.01 0.18 0.26 -0.55 8.28 8.18 1npqA9 THR 54 HA 0.01 0.20 0.35 -0.75 4.39 4.19 1npqA9 THR 54 HB 0.01 -0.19 0.21 -0.04 4.32 4.31 1npqA9 THR 54 HG23 0.00 0.06 0.09 -0.04 1.22 1.33 1npqA9 LYS 55 H 0.01 0.22 0.17 -0.55 8.42 8.26 1npqA9 LYS 55 HA 0.01 0.12 0.41 -0.75 4.32 4.12 1npqA9 LYS 55 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 1npqA9 LYS 55 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 1npqA9 LYS 55 HG2 0.01 0.06 -0.01 -0.04 1.46 1.47 1npqA9 LYS 55 HG3 0.01 0.00 -0.16 -0.04 1.46 1.27 1npqA9 LYS 55 HD2 0.01 -0.03 0.07 -0.04 1.69 1.70 1npqA9 LYS 55 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1npqA9 LYS 55 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1npqA9 LYS 55 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1npqA9 CYS 56 H 0.01 0.08 -0.15 -0.55 8.50 7.89 1npqA9 CYS 56 HA 0.01 0.14 0.43 -0.75 4.58 4.41 1npqA9 CYS 56 HB2 0.01 -0.05 0.07 -0.04 2.97 2.96 1npqA9 CYS 56 HB3 0.01 0.09 -0.07 -0.04 2.97 2.96 1npqA9 GLU 57 H 0.01 0.01 -0.40 -0.55 8.60 7.67 1npqA9 GLU 57 HA 0.01 0.13 0.38 -0.75 4.29 4.06 1npqA9 GLU 57 HB2 0.02 0.09 -0.06 -0.04 2.09 2.10 1npqA9 GLU 57 HB3 0.02 0.08 0.01 -0.04 1.99 2.05 1npqA9 GLU 57 HG2 0.01 -0.11 0.09 -0.04 2.34 2.28 1npqA9 GLU 57 HG3 0.01 -0.00 0.18 -0.04 2.34 2.49 1npqA9 LEU 58 H 0.02 0.61 -0.17 -0.55 8.37 8.29 1npqA9 LEU 58 HA 0.04 0.06 0.46 -0.75 4.35 4.16 1npqA9 LEU 58 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 1npqA9 LEU 58 HB3 0.06 -0.05 0.10 -0.04 1.64 1.71 1npqA9 LEU 58 HG 0.03 0.07 -0.02 -0.04 1.64 1.68 1npqA9 LEU 58 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 1npqA9 LEU 58 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1npqA9 ASP 59 H 0.02 0.33 -0.44 -0.55 8.40 7.76 1npqA9 ASP 59 HA 0.02 -0.02 0.43 -0.75 4.63 4.30 1npqA9 ASP 59 HB2 0.01 0.05 0.24 -0.04 2.71 2.98 1npqA9 ASP 59 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1npqA9 ALA 60 H 0.01 0.33 -0.48 -0.55 8.40 7.71 1npqA9 ALA 60 HA 0.01 0.08 0.52 -0.75 4.34 4.20 1npqA9 ALA 60 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1npqA9 ILE 61 H 0.02 0.20 -0.28 -0.55 8.25 7.64 1npqA9 ILE 61 HA 0.01 0.17 0.59 -0.75 4.18 4.20 1npqA9 ILE 61 HB 0.03 0.01 0.19 -0.04 1.89 2.07 1npqA9 ILE 61 HG12 0.02 0.00 -0.03 -0.04 1.49 1.44 1npqA9 ILE 61 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 1npqA9 ILE 61 HG23 0.02 0.00 -0.15 -0.04 0.93 0.75 1npqA9 ILE 61 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 1npqA9 ILE 62 H 0.02 0.62 0.11 -0.55 8.25 8.46 1npqA9 ILE 62 HA 0.02 -0.01 0.26 -0.75 4.18 3.69 1npqA9 ILE 62 HB 0.02 0.06 0.06 -0.04 1.89 1.99 1npqA9 ILE 62 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 1npqA9 ILE 62 HG13 0.04 0.19 0.09 -0.04 1.21 1.49 1npqA9 ILE 62 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1npqA9 ILE 62 HD13 0.03 0.02 -0.25 -0.04 0.88 0.63 1npqA9 CYS 63 H 0.01 0.26 -0.64 -0.55 8.50 7.58 1npqA9 CYS 63 HA 0.01 -0.06 0.39 -0.75 4.58 4.16 1npqA9 CYS 63 HB2 0.01 0.20 0.13 -0.04 2.97 3.27 1npqA9 CYS 63 HB3 0.01 0.10 0.02 -0.04 2.97 3.05 1npqA9 GLU 64 H 0.01 0.29 -0.24 -0.55 8.60 8.11 1npqA9 GLU 64 HA 0.00 0.06 0.47 -0.75 4.29 4.06 1npqA9 GLU 64 HB2 0.00 0.14 0.20 -0.04 2.09 2.38 1npqA9 GLU 64 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.93 1npqA9 GLU 64 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1npqA9 GLU 64 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1npqA9 VAL 65 H 0.00 0.71 -0.16 -0.55 8.24 8.24 1npqA9 VAL 65 HA -0.00 -0.01 0.32 -0.75 4.13 3.68 1npqA9 VAL 65 HB 0.01 0.03 0.03 -0.04 2.12 2.14 1npqA9 VAL 65 HG13 0.00 -0.04 -0.18 -0.04 0.97 0.71 1npqA9 VAL 65 HG23 0.00 0.01 -0.23 -0.04 0.95 0.70 1npqA9 ASP 66 H 0.01 0.80 -0.10 -0.55 8.40 8.56 1npqA9 ASP 66 HA 0.01 -0.05 0.60 -0.75 4.63 4.43 1npqA9 ASP 66 HB2 0.01 0.32 0.22 -0.04 2.71 3.21 1npqA9 ASP 66 HB3 0.01 -0.40 0.08 -0.04 2.70 2.35 1npqA9 GLU 67 H 0.01 0.08 0.26 -0.55 8.60 8.40 1npqA9 GLU 67 HA 0.01 0.31 0.69 -0.75 4.29 4.54 1npqA9 GLU 67 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1npqA9 GLU 67 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 1npqA9 GLU 67 HG2 0.01 -0.06 0.07 -0.04 2.34 2.31 1npqA9 GLU 67 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1npqA9 ASP 68 H 0.01 -0.03 0.03 -0.55 8.40 7.86 1npqA9 ASP 68 HA 0.01 0.27 0.74 -0.75 4.63 4.89 1npqA9 ASP 68 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 1npqA9 ASP 68 HB3 0.01 -0.02 0.05 -0.04 2.70 2.71 1npqA9 GLY 69 H 0.01 0.20 -0.70 -0.55 8.43 7.39 1npqA9 GLY 69 HA2 0.00 0.08 0.24 -0.51 4.01 3.83 1npqA9 GLY 69 HA3 0.00 0.11 0.30 -0.51 4.01 3.92 1npqA9 SER 70 H 0.01 -0.08 -0.12 -0.55 8.46 7.72 1npqA9 SER 70 HA 0.00 0.32 0.85 -0.75 4.49 4.91 1npqA9 SER 70 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 1npqA9 SER 70 HB3 0.00 0.12 -0.02 -0.04 3.93 3.99 1npqA9 GLY 71 H 0.00 -0.00 0.03 -0.55 8.43 7.92 1npqA9 GLY 71 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 1npqA9 GLY 71 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1npqA9 THR 72 H 0.00 -0.08 -0.49 -0.55 8.28 7.16 1npqA9 THR 72 HA -0.01 0.37 0.85 -0.75 4.39 4.85 1npqA9 THR 72 HB -0.02 -0.05 -0.19 -0.04 4.32 4.03 1npqA9 THR 72 HG23 -0.01 0.08 -0.20 -0.04 1.22 1.05 1npqA9 ILE 73 H -0.05 0.38 0.18 -0.55 8.25 8.21 1npqA9 ILE 73 HA -0.01 0.11 0.90 -0.75 4.18 4.42 1npqA9 ILE 73 HB -0.10 -0.08 0.21 -0.04 1.89 1.88 1npqA9 ILE 73 HG12 0.01 0.00 -0.23 -0.04 1.49 1.22 1npqA9 ILE 73 HG13 -0.01 0.11 -0.24 -0.04 1.21 1.03 1npqA9 ILE 73 HG23 0.06 0.05 -0.30 -0.04 0.93 0.70 1npqA9 ILE 73 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.75 1npqA9 ASP 74 H 0.01 0.14 0.04 -0.55 8.40 8.04 1npqA9 ASP 74 HA 0.01 0.13 0.45 -0.75 4.63 4.47 1npqA9 ASP 74 HB2 0.17 -0.05 0.19 -0.04 2.71 2.97 1npqA9 ASP 74 HB3 0.06 0.11 0.07 -0.04 2.70 2.89 1npqA9 PHE 75 H 0.44 0.15 0.13 -0.55 8.34 8.51 1npqA9 PHE 75 HA 0.31 0.19 0.40 -0.75 4.62 4.77 1npqA9 PHE 75 HB2 0.06 -0.08 0.23 -0.04 3.15 3.32 1npqA9 PHE 75 HB3 0.08 0.10 0.06 -0.04 3.06 3.26 1npqA9 PHE 75 HD2 0.03 -0.05 0.06 -0.04 7.28 7.27 1npqA9 PHE 75 HE2 0.06 0.03 0.00 -0.04 7.38 7.44 1npqA9 PHE 75 HZ 0.12 0.06 -0.00 -0.04 7.32 7.46 1npqA9 GLU 76 H 0.22 0.15 0.07 -0.55 8.60 8.49 1npqA9 GLU 76 HA 0.06 0.15 0.39 -0.75 4.29 4.14 1npqA9 GLU 76 HB2 0.05 -0.10 -0.00 -0.04 2.09 2.00 1npqA9 GLU 76 HB3 0.02 0.38 0.08 -0.04 1.99 2.43 1npqA9 GLU 76 HG2 0.08 -0.09 0.09 -0.04 2.34 2.38 1npqA9 GLU 76 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 1npqA9 GLU 77 H 0.08 -0.00 -0.64 -0.55 8.60 7.49 1npqA9 GLU 77 HA 0.01 0.01 0.34 -0.75 4.29 3.89 1npqA9 GLU 77 HB2 0.04 -0.10 -0.06 -0.04 2.09 1.93 1npqA9 GLU 77 HB3 0.01 0.10 -0.07 -0.04 1.99 1.99 1npqA9 GLU 77 HG2 0.02 0.11 0.06 -0.04 2.34 2.48 1npqA9 GLU 77 HG3 0.03 -0.04 0.03 -0.04 2.34 2.31 1npqA9 PHE 78 H 0.09 0.58 -0.51 -0.55 8.34 7.95 1npqA9 PHE 78 HA -0.20 0.01 0.35 -0.75 4.62 4.03 1npqA9 PHE 78 HB2 -0.18 0.11 0.12 -0.04 3.15 3.16 1npqA9 PHE 78 HB3 -0.20 0.04 0.01 -0.04 3.06 2.86 1npqA9 PHE 78 HD2 -0.12 -0.02 -0.02 -0.04 7.28 7.08 1npqA9 PHE 78 HE2 -0.10 0.08 0.05 -0.04 7.38 7.36 1npqA9 PHE 78 HZ 0.23 -0.03 -0.02 -0.04 7.32 7.46 1npqA9 LEU 79 H -0.21 0.53 -0.45 -0.55 8.37 7.69 1npqA9 LEU 79 HA -1.24 0.19 0.75 -0.75 4.35 3.31 1npqA9 LEU 79 HB2 -0.14 0.09 0.12 -0.04 1.64 1.68 1npqA9 LEU 79 HB3 -0.10 -0.00 -0.15 -0.04 1.64 1.34 1npqA9 LEU 79 HG -0.94 0.02 -0.17 -0.04 1.64 0.51 1npqA9 LEU 79 HD13 -0.06 0.02 0.05 -0.04 0.93 0.89 1npqA9 LEU 79 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.83 1npqA9 VAL 80 H -0.08 0.31 0.09 -0.55 8.24 8.00 1npqA9 VAL 80 HA 0.04 0.05 0.44 -0.75 4.13 3.90 1npqA9 VAL 80 HB 0.03 -0.01 -0.04 -0.04 2.12 2.06 1npqA9 VAL 80 HG13 -0.00 0.04 -0.03 -0.04 0.97 0.93 1npqA9 VAL 80 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 1npqA9 MET 81 H -0.08 0.51 -0.26 -0.55 8.47 8.09 1npqA9 MET 81 HA -0.02 0.06 0.29 -0.75 4.52 4.09 1npqA9 MET 81 HB2 -0.04 -0.02 -0.13 -0.04 2.15 1.93 1npqA9 MET 81 HB3 -0.03 -0.02 0.00 -0.04 2.03 1.95 1npqA9 MET 81 HG2 -0.14 0.08 0.18 -0.04 2.63 2.71 1npqA9 MET 81 HG3 -0.21 -0.19 -0.34 -0.04 2.56 1.78 1npqA9 MET 81 HE3 -0.07 -0.03 -0.16 -0.04 2.10 1.80 1npqA9 MET 82 H -0.03 0.26 -0.49 -0.55 8.47 7.66 1npqA9 MET 82 HA 0.01 0.12 0.58 -0.75 4.52 4.48 1npqA9 MET 82 HB2 0.24 0.12 0.09 -0.04 2.15 2.56 1npqA9 MET 82 HB3 0.10 -0.00 -0.04 -0.04 2.03 2.05 1npqA9 MET 82 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1npqA9 MET 82 HG3 0.01 0.02 -0.03 -0.04 2.56 2.52 1npqA9 MET 82 HE3 -0.27 0.01 0.00 -0.04 2.10 1.80 1npqA9 VAL 83 H 0.02 0.28 -0.21 -0.55 8.24 7.78 1npqA9 VAL 83 HA -0.02 0.05 0.46 -0.75 4.13 3.86 1npqA9 VAL 83 HB 0.02 0.04 0.19 -0.04 2.12 2.34 1npqA9 VAL 83 HG13 -0.20 -0.02 -0.05 -0.04 0.97 0.66 1npqA9 VAL 83 HG23 0.14 -0.01 -0.08 -0.04 0.95 0.97 1npqA9 ARG 84 H -0.02 0.67 -0.17 -0.55 8.46 8.39 1npqA9 ARG 84 HA -0.06 0.03 0.40 -0.75 4.34 3.95 1npqA9 ARG 84 HB2 -0.02 0.11 -0.06 -0.04 1.90 1.89 1npqA9 ARG 84 HB3 -0.02 0.01 0.05 -0.04 1.80 1.79 1npqA9 ARG 84 HG2 -0.02 -0.13 -0.02 -0.04 1.67 1.46 1npqA9 ARG 84 HG3 -0.01 0.13 -0.07 -0.04 1.67 1.69 1npqA9 ARG 84 HD2 -0.00 0.20 -0.06 -0.04 3.22 3.32 1npqA9 ARG 84 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1npqA9 GLN 85 H -0.03 0.11 -0.79 -0.55 8.47 7.22 1npqA9 GLN 85 HA -0.02 0.17 0.77 -0.75 4.36 4.53 1npqA9 GLN 85 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1npqA9 GLN 85 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.96 1npqA9 GLN 85 HG2 -0.01 0.14 -0.02 -0.04 2.40 2.47 1npqA9 GLN 85 HG3 -0.00 -0.07 -0.00 -0.04 2.39 2.27 1npqA9 GLN 85 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1npqA9 GLN 85 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 1npqA9 MET 86 H -0.03 0.44 0.02 -0.55 8.47 8.35 1npqA9 MET 86 HA -0.03 0.04 0.44 -0.75 4.52 4.22 1npqA9 MET 86 HB2 -0.03 0.00 0.24 -0.04 2.15 2.32 1npqA9 MET 86 HB3 -0.03 -0.01 -0.03 -0.04 2.03 1.92 1npqA9 MET 86 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 1npqA9 MET 86 HG3 -0.01 0.06 0.01 -0.04 2.56 2.58 1npqA9 MET 86 HE3 0.02 -0.02 -0.09 -0.04 2.10 1.96 1npqA9 LYS 87 H -0.10 0.42 0.01 -0.55 8.42 8.20 1npqA9 LYS 87 HA -0.08 0.09 0.43 -0.75 4.32 4.01 1npqA9 LYS 87 HB2 -0.19 0.10 0.04 -0.04 1.87 1.78 1npqA9 LYS 87 HB3 -0.15 -0.06 -0.22 -0.04 1.79 1.32 1npqA9 LYS 87 HG2 -0.40 -0.05 -0.03 -0.04 1.46 0.94 1npqA9 LYS 87 HG3 -0.15 0.02 -0.03 -0.04 1.46 1.26 1npqA9 LYS 87 HD2 -0.12 -0.04 -0.04 -0.04 1.69 1.45 1npqA9 LYS 87 HD3 -0.22 0.29 0.17 -0.04 1.68 1.87 1npqA9 LYS 87 HE2 -0.24 -0.08 0.01 -0.04 2.99 2.64 1npqA9 LYS 87 HE3 -1.15 -0.05 -0.01 -0.04 2.99 1.74 1npqA9 GLU 88 H -0.07 0.11 -0.42 -0.55 8.60 7.68 1npqA9 GLU 88 HA -0.04 0.19 0.31 -0.75 4.29 4.00 1npqA9 GLU 88 HB2 -0.03 0.16 -0.61 -0.04 2.09 1.57 1npqA9 GLU 88 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.96 1npqA9 GLU 88 HG2 -0.02 0.01 0.06 -0.04 2.34 2.34 1npqA9 GLU 88 HG3 -0.02 0.24 -0.06 -0.04 2.34 2.46 1npqA9 ASP 89 H -0.03 0.51 0.32 -0.55 8.40 8.65 1npqA9 ASP 89 HA -0.03 0.12 0.83 -0.75 4.63 4.81 1npqA9 ASP 89 HB2 -0.02 0.01 0.24 -0.04 2.71 2.90 1npqA9 ASP 89 HB3 -0.02 -0.00 0.07 -0.04 2.70 2.72 1npqA9 ALA 90 H -0.04 0.20 -0.18 -0.55 8.40 7.83 1npqA9 ALA 90 HA -0.04 0.21 0.41 -0.75 4.34 4.16 1npqA9 ALA 90 HB3 -0.07 0.01 -0.04 -0.04 1.41 1.26