============================================================================= 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 -10.978 7.343 5.726 -99.200 -91.000 PHE 22 1.000 0.146 4.325 0.705 -99.200 -91.000 PHE 26 1.000 0.991 3.187 -7.561 -99.200 -91.000 PHE 29 1.000 4.385 -1.731 -2.933 -99.200 -91.000 PHE 75 1.000 -3.011 2.073 -10.915 -99.200 -91.000 PHE 78 1.000 -1.433 -0.381 -5.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqA13 ALA 1 HA -0.00 -0.08 0.24 -0.75 4.34 3.74 1npqA13 ALA 1 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1npqA13 SER 2 H -0.00 0.11 0.11 -0.55 8.46 8.13 1npqA13 SER 2 HA -0.00 0.19 0.88 -0.75 4.49 4.81 1npqA13 SER 2 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 1npqA13 SER 2 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.79 1npqA13 MET 3 H -0.00 -0.05 0.12 -0.55 8.47 7.99 1npqA13 MET 3 HA -0.00 0.21 0.76 -0.75 4.52 4.73 1npqA13 MET 3 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 1npqA13 MET 3 HB3 -0.01 0.11 -0.05 -0.04 2.03 2.04 1npqA13 MET 3 HG2 -0.01 -0.23 0.12 -0.04 2.63 2.48 1npqA13 MET 3 HG3 -0.01 0.04 0.02 -0.04 2.56 2.57 1npqA13 MET 3 HE3 -0.01 0.05 0.01 -0.04 2.10 2.11 1npqA13 THR 4 H -0.00 0.08 0.12 -0.55 8.28 7.93 1npqA13 THR 4 HA 0.00 0.02 0.50 -0.75 4.39 4.16 1npqA13 THR 4 HB -0.01 0.38 0.19 -0.04 4.32 4.85 1npqA13 THR 4 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.13 1npqA13 ASP 5 H 0.01 0.24 0.18 -0.55 8.40 8.28 1npqA13 ASP 5 HA 0.00 0.27 0.96 -0.75 4.63 5.10 1npqA13 ASP 5 HB2 0.02 0.07 0.08 -0.04 2.71 2.83 1npqA13 ASP 5 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 1npqA13 GLN 6 H 0.02 0.16 0.03 -0.55 8.47 8.13 1npqA13 GLN 6 HA 0.11 0.08 0.37 -0.75 4.36 4.17 1npqA13 GLN 6 HB2 0.03 0.04 0.01 -0.04 2.15 2.20 1npqA13 GLN 6 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 1npqA13 GLN 6 HG2 0.00 -0.16 -0.01 -0.04 2.40 2.19 1npqA13 GLN 6 HG3 -0.01 0.02 -0.12 -0.04 2.39 2.23 1npqA13 GLN 6 HE21 0.01 -0.17 0.09 -0.04 6.97 6.85 1npqA13 GLN 6 HE22 -0.01 0.12 0.06 -0.04 7.69 7.82 1npqA13 GLN 7 H 0.01 0.13 -0.56 -0.55 8.47 7.50 1npqA13 GLN 7 HA -0.02 0.05 0.20 -0.75 4.36 3.84 1npqA13 GLN 7 HB2 -0.02 -0.00 -0.09 -0.04 2.15 2.00 1npqA13 GLN 7 HB3 -0.04 -0.03 -0.06 -0.04 2.02 1.84 1npqA13 GLN 7 HG2 -0.02 0.08 -0.05 -0.04 2.40 2.37 1npqA13 GLN 7 HG3 -0.00 -0.07 -0.06 -0.04 2.39 2.21 1npqA13 GLN 7 HE21 -0.04 -0.10 -0.01 -0.04 6.97 6.78 1npqA13 GLN 7 HE22 -0.03 0.04 0.01 -0.04 7.69 7.68 1npqA13 ALA 8 H 0.02 0.55 -0.29 -0.55 8.40 8.13 1npqA13 ALA 8 HA 0.02 0.11 0.63 -0.75 4.34 4.34 1npqA13 ALA 8 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1npqA13 GLU 9 H 0.04 0.31 0.04 -0.55 8.60 8.44 1npqA13 GLU 9 HA -0.08 0.09 0.36 -0.75 4.29 3.91 1npqA13 GLU 9 HB2 0.26 0.00 0.06 -0.04 2.09 2.36 1npqA13 GLU 9 HB3 -0.23 0.06 0.02 -0.04 1.99 1.80 1npqA13 GLU 9 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1npqA13 GLU 9 HG3 0.08 -0.10 -0.13 -0.04 2.34 2.15 1npqA13 ALA 10 H 0.16 0.76 -0.16 -0.55 8.40 8.60 1npqA13 ALA 10 HA 0.37 0.03 0.29 -0.75 4.34 4.27 1npqA13 ALA 10 HB3 0.06 0.01 -0.09 -0.04 1.41 1.35 1npqA13 ARG 11 H 0.06 0.29 -0.29 -0.55 8.46 7.97 1npqA13 ARG 11 HA 0.09 -0.02 0.30 -0.75 4.34 3.96 1npqA13 ARG 11 HB2 0.04 0.11 0.16 -0.04 1.90 2.17 1npqA13 ARG 11 HB3 0.04 0.03 -0.05 -0.04 1.80 1.78 1npqA13 ARG 11 HG2 0.07 -0.02 0.05 -0.04 1.67 1.73 1npqA13 ARG 11 HG3 0.05 -0.04 0.06 -0.04 1.67 1.69 1npqA13 ARG 11 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 1npqA13 ARG 11 HD3 0.04 -0.01 0.05 -0.04 3.22 3.26 1npqA13 ALA 12 H 0.03 0.29 -0.64 -0.55 8.40 7.53 1npqA13 ALA 12 HA 0.00 0.11 0.74 -0.75 4.34 4.44 1npqA13 ALA 12 HB3 -0.10 -0.02 0.08 -0.04 1.41 1.33 1npqA13 PHE 13 H 0.14 0.39 0.05 -0.55 8.34 8.36 1npqA13 PHE 13 HA 0.03 0.01 0.45 -0.75 4.62 4.35 1npqA13 PHE 13 HB2 0.03 0.02 0.17 -0.04 3.15 3.33 1npqA13 PHE 13 HB3 0.04 -0.06 -0.01 -0.04 3.06 2.99 1npqA13 PHE 13 HD2 0.02 -0.04 -0.20 -0.04 7.28 7.01 1npqA13 PHE 13 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 1npqA13 PHE 13 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1npqA13 LEU 14 H 0.17 0.30 -0.32 -0.55 8.37 7.98 1npqA13 LEU 14 HA 0.12 0.16 0.86 -0.75 4.35 4.74 1npqA13 LEU 14 HB2 0.18 0.05 -0.10 -0.04 1.64 1.73 1npqA13 LEU 14 HB3 0.13 -0.15 0.10 -0.04 1.64 1.69 1npqA13 LEU 14 HG 0.21 0.03 -0.16 -0.04 1.64 1.67 1npqA13 LEU 14 HD13 0.34 -0.00 -0.09 -0.04 0.93 1.15 1npqA13 LEU 14 HD23 0.13 0.02 -0.11 -0.04 0.89 0.88 1npqA13 SER 15 H 0.07 0.05 0.15 -0.55 8.46 8.18 1npqA13 SER 15 HA 0.05 0.27 0.63 -0.75 4.49 4.69 1npqA13 SER 15 HB2 0.04 0.11 0.15 -0.04 3.95 4.20 1npqA13 SER 15 HB3 0.04 -0.23 0.07 -0.04 3.93 3.77 1npqA13 GLU 16 H 0.04 0.23 0.18 -0.55 8.60 8.50 1npqA13 GLU 16 HA 0.05 0.14 0.37 -0.75 4.29 4.10 1npqA13 GLU 16 HB2 0.03 0.05 0.19 -0.04 2.09 2.31 1npqA13 GLU 16 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 1npqA13 GLU 16 HG2 0.03 0.04 0.11 -0.04 2.34 2.48 1npqA13 GLU 16 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1npqA13 GLU 17 H 0.03 0.03 -0.53 -0.55 8.60 7.59 1npqA13 GLU 17 HA 0.02 0.10 0.39 -0.75 4.29 4.05 1npqA13 GLU 17 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 1npqA13 GLU 17 HB3 0.01 0.08 -0.05 -0.04 1.99 1.98 1npqA13 GLU 17 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 1npqA13 GLU 17 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1npqA13 MET 18 H 0.04 0.13 -0.05 -0.55 8.47 8.04 1npqA13 MET 18 HA -0.07 0.05 0.32 -0.75 4.52 4.06 1npqA13 MET 18 HB2 0.06 -0.10 0.15 -0.04 2.15 2.22 1npqA13 MET 18 HB3 0.18 0.09 -0.08 -0.04 2.03 2.18 1npqA13 MET 18 HG2 0.07 0.03 0.01 -0.04 2.63 2.70 1npqA13 MET 18 HG3 -0.28 0.01 0.08 -0.04 2.56 2.32 1npqA13 MET 18 HE3 -0.04 0.02 -0.00 -0.04 2.10 2.03 1npqA13 ILE 19 H 0.11 0.23 -0.88 -0.55 8.25 7.17 1npqA13 ILE 19 HA 0.33 0.08 0.53 -0.75 4.18 4.37 1npqA13 ILE 19 HB 0.09 0.17 0.19 -0.04 1.89 2.31 1npqA13 ILE 19 HG12 0.15 -0.06 -0.04 -0.04 1.49 1.50 1npqA13 ILE 19 HG13 0.15 0.05 -0.15 -0.04 1.21 1.22 1npqA13 ILE 19 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.86 1npqA13 ILE 19 HD13 0.07 0.04 -0.03 -0.04 0.88 0.93 1npqA13 ALA 20 H 0.07 0.68 0.20 -0.55 8.40 8.81 1npqA13 ALA 20 HA 0.05 0.01 0.37 -0.75 4.34 4.02 1npqA13 ALA 20 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1npqA13 GLU 21 H 0.05 0.36 -0.65 -0.55 8.60 7.82 1npqA13 GLU 21 HA 0.02 0.12 0.66 -0.75 4.29 4.34 1npqA13 GLU 21 HB2 -0.09 0.05 -0.02 -0.04 2.09 1.98 1npqA13 GLU 21 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 1npqA13 GLU 21 HG2 -0.00 -0.06 -0.13 -0.04 2.34 2.11 1npqA13 GLU 21 HG3 -0.02 0.05 -0.20 -0.04 2.34 2.12 1npqA13 PHE 22 H 0.17 0.29 -0.21 -0.55 8.34 8.04 1npqA13 PHE 22 HA 0.12 0.00 0.43 -0.75 4.62 4.42 1npqA13 PHE 22 HB2 0.12 0.15 0.41 -0.04 3.15 3.78 1npqA13 PHE 22 HB3 0.21 -0.09 -0.03 -0.04 3.06 3.11 1npqA13 PHE 22 HD2 0.10 -0.04 -0.03 -0.04 7.28 7.27 1npqA13 PHE 22 HE2 0.07 -0.07 0.03 -0.04 7.38 7.36 1npqA13 PHE 22 HZ 0.05 -0.12 0.08 -0.04 7.32 7.29 1npqA13 LYS 23 H 0.22 0.47 -0.36 -0.55 8.42 8.20 1npqA13 LYS 23 HA 0.34 0.01 0.39 -0.75 4.32 4.30 1npqA13 LYS 23 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 1npqA13 LYS 23 HB3 0.03 0.15 -0.05 -0.04 1.79 1.88 1npqA13 LYS 23 HG2 -0.10 0.01 -0.00 -0.04 1.46 1.33 1npqA13 LYS 23 HG3 -0.09 -0.04 0.10 -0.04 1.46 1.39 1npqA13 LYS 23 HD2 -1.12 -0.04 0.01 -0.04 1.69 0.50 1npqA13 LYS 23 HD3 -0.39 0.01 -0.03 -0.04 1.68 1.23 1npqA13 LYS 23 HE2 -0.19 0.01 -0.02 -0.04 2.99 2.75 1npqA13 LYS 23 HE3 -0.25 0.01 -0.01 -0.04 2.99 2.70 1npqA13 ALA 24 H 0.12 0.34 -0.75 -0.55 8.40 7.57 1npqA13 ALA 24 HA 0.03 0.03 0.37 -0.75 4.34 4.02 1npqA13 ALA 24 HB3 0.01 -0.02 0.16 -0.04 1.41 1.52 1npqA13 ALA 25 H 0.04 0.28 -0.05 -0.55 8.40 8.13 1npqA13 ALA 25 HA -0.19 0.09 0.49 -0.75 4.34 3.98 1npqA13 ALA 25 HB3 -0.62 0.02 0.03 -0.04 1.41 0.80 1npqA13 PHE 26 H 0.24 0.21 -0.92 -0.55 8.34 7.32 1npqA13 PHE 26 HA 0.02 -0.01 0.31 -0.75 4.62 4.19 1npqA13 PHE 26 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 1npqA13 PHE 26 HB3 -0.03 -0.01 0.05 -0.04 3.06 3.03 1npqA13 PHE 26 HD2 -0.07 0.07 -0.17 -0.04 7.28 7.07 1npqA13 PHE 26 HE2 -0.37 -0.03 -0.07 -0.04 7.38 6.88 1npqA13 PHE 26 HZ -0.49 -0.10 -0.04 -0.04 7.32 6.65 1npqA13 ASP 27 H 0.16 0.29 -0.15 -0.55 8.40 8.16 1npqA13 ASP 27 HA 0.11 0.04 0.44 -0.75 4.63 4.47 1npqA13 ASP 27 HB2 0.04 0.04 -0.03 -0.04 2.71 2.72 1npqA13 ASP 27 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 1npqA13 MET 28 H -0.03 0.10 -0.14 -0.55 8.47 7.85 1npqA13 MET 28 HA -0.04 0.06 0.29 -0.75 4.52 4.08 1npqA13 MET 28 HB2 -0.12 -0.01 0.12 -0.04 2.15 2.10 1npqA13 MET 28 HB3 -0.24 -0.01 -0.04 -0.04 2.03 1.70 1npqA13 MET 28 HG2 -0.10 0.00 0.01 -0.04 2.63 2.50 1npqA13 MET 28 HG3 -0.08 -0.00 0.04 -0.04 2.56 2.47 1npqA13 MET 28 HE3 -0.04 0.00 0.00 -0.04 2.10 2.02 1npqA13 PHE 29 H -0.05 0.49 -0.62 -0.55 8.34 7.61 1npqA13 PHE 29 HA -0.10 -0.01 0.38 -0.75 4.62 4.14 1npqA13 PHE 29 HB2 -0.34 0.33 0.18 -0.04 3.15 3.28 1npqA13 PHE 29 HB3 -0.31 -0.19 -0.01 -0.04 3.06 2.51 1npqA13 PHE 29 HD2 -0.26 0.01 -0.40 -0.04 7.28 6.59 1npqA13 PHE 29 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 1npqA13 PHE 29 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.19 1npqA13 ASP 30 H 0.04 0.32 0.02 -0.55 8.40 8.23 1npqA13 ASP 30 HA 0.04 -0.16 0.41 -0.75 4.63 4.17 1npqA13 ASP 30 HB2 0.05 0.21 0.14 -0.04 2.71 3.07 1npqA13 ASP 30 HB3 0.06 -0.30 -0.00 -0.04 2.70 2.42 1npqA13 ALA 31 H 0.04 -0.04 0.28 -0.55 8.40 8.12 1npqA13 ALA 31 HA 0.02 0.27 0.54 -0.75 4.34 4.42 1npqA13 ALA 31 HB3 0.02 -0.02 0.14 -0.04 1.41 1.50 1npqA13 ASP 32 H 0.03 -0.06 0.10 -0.55 8.40 7.92 1npqA13 ASP 32 HA 0.03 0.20 0.57 -0.75 4.63 4.67 1npqA13 ASP 32 HB2 0.03 0.09 -0.00 -0.04 2.71 2.79 1npqA13 ASP 32 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1npqA13 GLY 33 H 0.05 -0.17 -0.27 -0.55 8.43 7.49 1npqA13 GLY 33 HA2 0.08 -0.07 0.26 -0.51 4.01 3.77 1npqA13 GLY 33 HA3 0.07 0.23 0.33 -0.51 4.01 4.12 1npqA13 GLY 34 H 0.11 0.04 0.01 -0.55 8.43 8.04 1npqA13 GLY 34 HA2 0.09 0.07 0.31 -0.51 4.01 3.96 1npqA13 GLY 34 HA3 0.06 0.19 0.54 -0.51 4.01 4.29 1npqA13 GLY 35 H 0.08 -0.05 -0.02 -0.55 8.43 7.90 1npqA13 GLY 35 HA2 0.06 0.27 0.88 -0.51 4.01 4.71 1npqA13 GLY 35 HA3 0.05 -0.05 0.37 -0.51 4.01 3.88 1npqA13 ASP 36 H 0.06 0.15 0.15 -0.55 8.40 8.21 1npqA13 ASP 36 HA 0.16 0.29 0.71 -0.75 4.63 5.04 1npqA13 ASP 36 HB2 0.03 -0.06 -0.19 -0.04 2.71 2.45 1npqA13 ASP 36 HB3 0.04 -0.14 -0.06 -0.04 2.70 2.51 1npqA13 ILE 37 H 0.15 0.51 0.27 -0.55 8.25 8.62 1npqA13 ILE 37 HA -0.00 0.06 0.71 -0.75 4.18 4.19 1npqA13 ILE 37 HB -0.03 -0.01 0.23 -0.04 1.89 2.04 1npqA13 ILE 37 HG12 -0.23 -0.01 -0.13 -0.04 1.49 1.08 1npqA13 ILE 37 HG13 -0.23 0.04 0.03 -0.04 1.21 1.01 1npqA13 ILE 37 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.59 1npqA13 ILE 37 HD13 -1.62 0.03 -0.02 -0.04 0.88 -0.77 1npqA13 SER 38 H 0.02 0.12 0.22 -0.55 8.46 8.28 1npqA13 SER 38 HA 0.01 0.34 0.60 -0.75 4.49 4.69 1npqA13 SER 38 HB2 0.02 0.09 0.17 -0.04 3.95 4.18 1npqA13 SER 38 HB3 0.02 -0.23 0.19 -0.04 3.93 3.87 1npqA13 THR 39 H 0.01 0.19 0.21 -0.55 8.28 8.15 1npqA13 THR 39 HA 0.01 0.17 0.54 -0.75 4.39 4.36 1npqA13 THR 39 HB 0.01 0.03 0.00 -0.04 4.32 4.32 1npqA13 THR 39 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1npqA13 LYS 40 H 0.02 0.05 0.02 -0.55 8.42 7.96 1npqA13 LYS 40 HA 0.02 0.17 0.55 -0.75 4.32 4.31 1npqA13 LYS 40 HB2 0.02 -0.06 0.13 -0.04 1.87 1.92 1npqA13 LYS 40 HB3 0.02 0.10 -0.06 -0.04 1.79 1.81 1npqA13 LYS 40 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1npqA13 LYS 40 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1npqA13 LYS 40 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 1npqA13 LYS 40 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1npqA13 LYS 40 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1npqA13 LYS 40 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1npqA13 GLU 41 H 0.03 -0.07 -0.24 -0.55 8.60 7.78 1npqA13 GLU 41 HA 0.06 0.19 0.41 -0.75 4.29 4.18 1npqA13 GLU 41 HB2 0.04 -0.28 0.15 -0.04 2.09 1.95 1npqA13 GLU 41 HB3 0.08 0.09 -0.11 -0.04 1.99 2.01 1npqA13 GLU 41 HG2 0.06 0.14 -0.07 -0.04 2.34 2.43 1npqA13 GLU 41 HG3 0.05 0.13 0.20 -0.04 2.34 2.68 1npqA13 LEU 42 H 0.07 0.17 -0.54 -0.55 8.37 7.53 1npqA13 LEU 42 HA 0.42 0.10 0.41 -0.75 4.35 4.52 1npqA13 LEU 42 HB2 0.05 0.13 0.07 -0.04 1.64 1.85 1npqA13 LEU 42 HB3 0.08 0.03 0.03 -0.04 1.64 1.73 1npqA13 LEU 42 HG 0.05 -0.02 -0.02 -0.04 1.64 1.61 1npqA13 LEU 42 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.07 1npqA13 LEU 42 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.64 1npqA13 GLY 43 H 0.06 0.28 -0.09 -0.55 8.43 8.14 1npqA13 GLY 43 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 1npqA13 GLY 43 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1npqA13 THR 44 H 0.03 0.28 -0.78 -0.55 8.28 7.27 1npqA13 THR 44 HA -0.01 0.02 0.36 -0.75 4.39 4.01 1npqA13 THR 44 HB 0.01 0.29 0.19 -0.04 4.32 4.78 1npqA13 THR 44 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.08 1npqA13 VAL 45 H -0.10 0.38 0.05 -0.55 8.24 8.02 1npqA13 VAL 45 HA -0.15 0.07 0.34 -0.75 4.13 3.63 1npqA13 VAL 45 HB -0.40 0.08 -0.05 -0.04 2.12 1.72 1npqA13 VAL 45 HG13 -0.91 0.05 0.01 -0.04 0.97 0.07 1npqA13 VAL 45 HG23 -0.36 -0.02 -0.03 -0.04 0.95 0.49 1npqA13 MET 46 H -0.04 0.46 -0.50 -0.55 8.47 7.84 1npqA13 MET 46 HA -0.04 0.00 0.49 -0.75 4.52 4.22 1npqA13 MET 46 HB2 0.03 0.16 -0.09 -0.04 2.15 2.21 1npqA13 MET 46 HB3 0.02 -0.07 -0.17 -0.04 2.03 1.77 1npqA13 MET 46 HG2 0.10 0.03 -0.07 -0.04 2.63 2.65 1npqA13 MET 46 HG3 0.08 -0.07 -0.11 -0.04 2.56 2.43 1npqA13 MET 46 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.08 1npqA13 ARG 47 H -0.02 0.56 -0.19 -0.55 8.46 8.25 1npqA13 ARG 47 HA -0.01 0.43 0.70 -0.75 4.34 4.70 1npqA13 ARG 47 HB2 -0.01 0.16 0.22 -0.04 1.90 2.22 1npqA13 ARG 47 HB3 -0.01 -0.11 0.06 -0.04 1.80 1.70 1npqA13 ARG 47 HG2 -0.00 -0.09 0.01 -0.04 1.67 1.55 1npqA13 ARG 47 HG3 0.00 -0.05 0.01 -0.04 1.67 1.59 1npqA13 ARG 47 HD2 0.01 -0.13 -0.08 -0.04 3.22 2.97 1npqA13 ARG 47 HD3 -0.00 0.03 -0.10 -0.04 3.22 3.11 1npqA13 MET 48 H -0.04 0.42 -0.13 -0.55 8.47 8.17 1npqA13 MET 48 HA -0.03 0.14 0.67 -0.75 4.52 4.54 1npqA13 MET 48 HB2 -0.04 -0.05 0.15 -0.04 2.15 2.17 1npqA13 MET 48 HB3 -0.03 -0.03 0.04 -0.04 2.03 1.97 1npqA13 MET 48 HG2 -0.07 0.05 -0.19 -0.04 2.63 2.39 1npqA13 MET 48 HG3 -0.08 0.13 -0.08 -0.04 2.56 2.49 1npqA13 MET 48 HE3 -0.12 0.01 -0.03 -0.04 2.10 1.92 1npqA13 LEU 49 H -0.04 0.04 -0.67 -0.55 8.37 7.15 1npqA13 LEU 49 HA -0.04 0.18 0.95 -0.75 4.35 4.68 1npqA13 LEU 49 HB2 -0.06 0.09 0.17 -0.04 1.64 1.80 1npqA13 LEU 49 HB3 -0.05 -0.10 -0.00 -0.04 1.64 1.45 1npqA13 LEU 49 HG -0.10 0.09 -0.10 -0.04 1.64 1.49 1npqA13 LEU 49 HD13 -0.12 -0.05 -0.04 -0.04 0.93 0.68 1npqA13 LEU 49 HD23 -0.06 0.02 0.03 -0.04 0.89 0.84 1npqA13 GLY 50 H -0.03 0.27 0.03 -0.55 8.43 8.16 1npqA13 GLY 50 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1npqA13 GLY 50 HA3 -0.02 0.02 0.43 -0.51 4.01 3.92 1npqA13 GLN 51 H -0.02 0.03 0.23 -0.55 8.47 8.17 1npqA13 GLN 51 HA -0.00 0.01 0.47 -0.75 4.36 4.08 1npqA13 GLN 51 HB2 -0.00 -0.02 0.18 -0.04 2.15 2.26 1npqA13 GLN 51 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 1npqA13 GLN 51 HG2 0.02 -0.03 0.02 -0.04 2.40 2.36 1npqA13 GLN 51 HG3 0.00 -0.11 0.11 -0.04 2.39 2.35 1npqA13 GLN 51 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1npqA13 GLN 51 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1npqA13 ASN 52 H 0.00 0.03 0.06 -0.55 8.53 8.08 1npqA13 ASN 52 HA 0.00 0.22 0.62 -0.75 4.76 4.85 1npqA13 ASN 52 HB2 -0.00 0.08 -0.12 -0.04 2.88 2.80 1npqA13 ASN 52 HB3 0.00 -0.10 0.21 -0.04 2.79 2.85 1npqA13 ASN 52 HD21 0.00 -0.12 0.07 -0.04 7.03 6.94 1npqA13 ASN 52 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1npqA13 PRO 53 HA 0.01 0.02 0.53 -0.51 4.44 4.49 1npqA13 PRO 53 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1npqA13 PRO 53 HB3 0.02 0.05 0.03 -0.04 2.02 2.07 1npqA13 PRO 53 HG2 0.03 0.01 0.03 -0.04 2.03 2.07 1npqA13 PRO 53 HG3 0.03 0.06 -0.03 -0.04 2.03 2.05 1npqA13 PRO 53 HD2 0.01 0.24 -0.29 -0.04 3.68 3.60 1npqA13 PRO 53 HD3 0.01 -0.02 -0.02 -0.04 3.65 3.58 1npqA13 THR 54 H 0.01 0.18 0.27 -0.55 8.28 8.19 1npqA13 THR 54 HA 0.01 0.20 0.34 -0.75 4.39 4.19 1npqA13 THR 54 HB 0.01 -0.24 0.14 -0.04 4.32 4.18 1npqA13 THR 54 HG23 0.00 0.05 0.13 -0.04 1.22 1.36 1npqA13 LYS 55 H 0.01 0.21 0.18 -0.55 8.42 8.26 1npqA13 LYS 55 HA 0.01 0.14 0.41 -0.75 4.32 4.12 1npqA13 LYS 55 HB2 0.01 0.02 0.18 -0.04 1.87 2.04 1npqA13 LYS 55 HB3 0.01 0.05 -0.02 -0.04 1.79 1.78 1npqA13 LYS 55 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1npqA13 LYS 55 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1npqA13 LYS 55 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1npqA13 LYS 55 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1npqA13 LYS 55 HE2 0.01 -0.03 0.08 -0.04 2.99 3.01 1npqA13 LYS 55 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 1npqA13 CYS 56 H 0.01 0.06 -0.21 -0.55 8.50 7.81 1npqA13 CYS 56 HA 0.00 0.16 0.53 -0.75 4.58 4.52 1npqA13 CYS 56 HB2 0.00 -0.04 0.06 -0.04 2.97 2.96 1npqA13 CYS 56 HB3 0.00 0.08 -0.03 -0.04 2.97 2.99 1npqA13 GLU 57 H 0.01 0.01 -0.29 -0.55 8.60 7.78 1npqA13 GLU 57 HA 0.01 0.12 0.37 -0.75 4.29 4.03 1npqA13 GLU 57 HB2 0.01 0.08 -0.04 -0.04 2.09 2.09 1npqA13 GLU 57 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 1npqA13 GLU 57 HG2 0.01 -0.12 0.13 -0.04 2.34 2.32 1npqA13 GLU 57 HG3 0.01 0.06 0.19 -0.04 2.34 2.56 1npqA13 LEU 58 H 0.01 0.57 -0.26 -0.55 8.37 8.15 1npqA13 LEU 58 HA 0.02 0.07 0.47 -0.75 4.35 4.15 1npqA13 LEU 58 HB2 0.02 0.06 0.04 -0.04 1.64 1.71 1npqA13 LEU 58 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 1npqA13 LEU 58 HG 0.02 0.03 -0.03 -0.04 1.64 1.61 1npqA13 LEU 58 HD13 0.02 0.05 0.04 -0.04 0.93 1.00 1npqA13 LEU 58 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.80 1npqA13 ASP 59 H 0.01 0.20 -0.61 -0.55 8.40 7.46 1npqA13 ASP 59 HA 0.00 -0.02 0.46 -0.75 4.63 4.32 1npqA13 ASP 59 HB2 0.00 0.20 0.32 -0.04 2.71 3.20 1npqA13 ASP 59 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 1npqA13 ALA 60 H 0.00 0.39 -0.36 -0.55 8.40 7.88 1npqA13 ALA 60 HA 0.00 0.08 0.47 -0.75 4.34 4.14 1npqA13 ALA 60 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1npqA13 ILE 61 H 0.01 0.18 -0.43 -0.55 8.25 7.45 1npqA13 ILE 61 HA 0.00 0.19 0.65 -0.75 4.18 4.27 1npqA13 ILE 61 HB 0.01 0.04 0.19 -0.04 1.89 2.09 1npqA13 ILE 61 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 1npqA13 ILE 61 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 1npqA13 ILE 61 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1npqA13 ILE 61 HD13 0.01 -0.04 0.00 -0.04 0.88 0.82 1npqA13 ILE 62 H 0.00 0.75 0.15 -0.55 8.25 8.61 1npqA13 ILE 62 HA -0.01 -0.01 0.35 -0.75 4.18 3.76 1npqA13 ILE 62 HB -0.00 0.05 0.10 -0.04 1.89 2.00 1npqA13 ILE 62 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 1npqA13 ILE 62 HG13 0.00 0.23 0.11 -0.04 1.21 1.51 1npqA13 ILE 62 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1npqA13 ILE 62 HD13 0.00 0.02 -0.15 -0.04 0.88 0.71 1npqA13 CYS 63 H -0.00 0.40 -0.44 -0.55 8.50 7.90 1npqA13 CYS 63 HA -0.01 -0.06 0.31 -0.75 4.58 4.07 1npqA13 CYS 63 HB2 -0.00 0.29 0.15 -0.04 2.97 3.36 1npqA13 CYS 63 HB3 -0.01 0.11 -0.07 -0.04 2.97 2.97 1npqA13 GLU 64 H -0.01 0.46 -0.61 -0.55 8.60 7.89 1npqA13 GLU 64 HA -0.01 0.11 0.74 -0.75 4.29 4.36 1npqA13 GLU 64 HB2 -0.01 0.16 0.13 -0.04 2.09 2.33 1npqA13 GLU 64 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 1npqA13 GLU 64 HG2 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1npqA13 GLU 64 HG3 -0.01 0.17 0.02 -0.04 2.34 2.48 1npqA13 VAL 65 H -0.02 0.48 0.08 -0.55 8.24 8.24 1npqA13 VAL 65 HA -0.03 0.02 0.34 -0.75 4.13 3.70 1npqA13 VAL 65 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 1npqA13 VAL 65 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.72 1npqA13 VAL 65 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 1npqA13 ASP 66 H -0.02 0.93 0.03 -0.55 8.40 8.79 1npqA13 ASP 66 HA -0.04 0.07 0.39 -0.75 4.63 4.30 1npqA13 ASP 66 HB2 -0.02 0.30 0.08 -0.04 2.71 3.03 1npqA13 ASP 66 HB3 -0.02 -0.47 0.08 -0.04 2.70 2.26 1npqA13 GLU 67 H -0.02 0.26 -0.48 -0.55 8.60 7.81 1npqA13 GLU 67 HA -0.02 0.07 0.24 -0.75 4.29 3.84 1npqA13 GLU 67 HB2 -0.02 -0.06 0.18 -0.04 2.09 2.15 1npqA13 GLU 67 HB3 -0.02 0.15 -0.05 -0.04 1.99 2.03 1npqA13 GLU 67 HG2 -0.04 0.25 -0.54 -0.04 2.34 1.97 1npqA13 GLU 67 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.33 1npqA13 ASP 68 H -0.02 -0.17 -0.63 -0.55 8.40 7.04 1npqA13 ASP 68 HA -0.01 0.13 0.46 -0.75 4.63 4.46 1npqA13 ASP 68 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.65 1npqA13 ASP 68 HB3 -0.02 0.19 -0.22 -0.04 2.70 2.61 1npqA13 GLY 69 H -0.02 -0.04 0.01 -0.55 8.43 7.84 1npqA13 GLY 69 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1npqA13 GLY 69 HA3 -0.01 0.32 0.94 -0.51 4.01 4.75 1npqA13 SER 70 H -0.01 -0.06 0.19 -0.55 8.46 8.03 1npqA13 SER 70 HA -0.01 0.32 0.91 -0.75 4.49 4.96 1npqA13 SER 70 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 1npqA13 SER 70 HB3 -0.01 0.12 -0.03 -0.04 3.93 3.97 1npqA13 GLY 71 H -0.01 -0.04 0.12 -0.55 8.43 7.95 1npqA13 GLY 71 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 1npqA13 GLY 71 HA3 -0.00 0.19 0.60 -0.51 4.01 4.29 1npqA13 THR 72 H -0.01 -0.01 -0.54 -0.55 8.28 7.17 1npqA13 THR 72 HA 0.00 0.36 0.73 -0.75 4.39 4.73 1npqA13 THR 72 HB 0.02 -0.15 -0.32 -0.04 4.32 3.83 1npqA13 THR 72 HG23 0.01 0.03 -0.26 -0.04 1.22 0.97 1npqA13 ILE 73 H 0.02 0.10 0.07 -0.55 8.25 7.89 1npqA13 ILE 73 HA -0.08 0.15 0.89 -0.75 4.18 4.39 1npqA13 ILE 73 HB 0.19 -0.09 0.22 -0.04 1.89 2.17 1npqA13 ILE 73 HG12 -0.03 -0.02 -0.21 -0.04 1.49 1.19 1npqA13 ILE 73 HG13 -0.01 0.23 -0.16 -0.04 1.21 1.22 1npqA13 ILE 73 HG23 -0.16 0.07 -0.22 -0.04 0.93 0.57 1npqA13 ILE 73 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73 1npqA13 ASP 74 H -0.18 0.18 0.03 -0.55 8.40 7.89 1npqA13 ASP 74 HA -0.10 0.15 0.33 -0.75 4.63 4.26 1npqA13 ASP 74 HB2 -0.12 0.11 0.11 -0.04 2.71 2.77 1npqA13 ASP 74 HB3 -0.18 -0.18 0.03 -0.04 2.70 2.34 1npqA13 PHE 75 H 0.01 0.15 0.14 -0.55 8.34 8.09 1npqA13 PHE 75 HA -0.44 0.22 0.50 -0.75 4.62 4.15 1npqA13 PHE 75 HB2 -0.06 0.00 0.23 -0.04 3.15 3.28 1npqA13 PHE 75 HB3 0.01 0.01 0.15 -0.04 3.06 3.19 1npqA13 PHE 75 HD2 0.11 -0.02 0.00 -0.04 7.28 7.32 1npqA13 PHE 75 HE2 0.15 0.03 -0.02 -0.04 7.38 7.50 1npqA13 PHE 75 HZ 0.20 0.03 -0.02 -0.04 7.32 7.49 1npqA13 GLU 76 H 0.07 0.17 0.11 -0.55 8.60 8.41 1npqA13 GLU 76 HA -0.00 0.15 0.37 -0.75 4.29 4.05 1npqA13 GLU 76 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.03 1npqA13 GLU 76 HB3 -0.02 0.21 0.14 -0.04 1.99 2.28 1npqA13 GLU 76 HG2 0.04 0.14 0.08 -0.04 2.34 2.56 1npqA13 GLU 76 HG3 0.09 -0.04 0.07 -0.04 2.34 2.43 1npqA13 GLU 77 H -0.30 -0.01 -0.85 -0.55 8.60 6.90 1npqA13 GLU 77 HA -0.15 0.01 0.30 -0.75 4.29 3.70 1npqA13 GLU 77 HB2 -0.38 -0.09 -0.21 -0.04 2.09 1.37 1npqA13 GLU 77 HB3 -0.24 0.06 -0.14 -0.04 1.99 1.63 1npqA13 GLU 77 HG2 -0.11 0.09 0.02 -0.04 2.34 2.30 1npqA13 GLU 77 HG3 -0.13 -0.07 -0.02 -0.04 2.34 2.08 1npqA13 PHE 78 H -0.75 0.69 -0.42 -0.55 8.34 7.31 1npqA13 PHE 78 HA -0.32 -0.00 0.30 -0.75 4.62 3.84 1npqA13 PHE 78 HB2 -0.38 0.02 -0.01 -0.04 3.15 2.74 1npqA13 PHE 78 HB3 -0.47 -0.01 0.07 -0.04 3.06 2.60 1npqA13 PHE 78 HD2 -0.47 -0.11 0.01 -0.04 7.28 6.68 1npqA13 PHE 78 HE2 -0.69 -0.17 0.09 -0.04 7.38 6.56 1npqA13 PHE 78 HZ -0.33 -0.13 0.02 -0.04 7.32 6.84 1npqA13 LEU 79 H -0.22 0.49 -0.59 -0.55 8.37 7.50 1npqA13 LEU 79 HA -0.69 0.19 0.73 -0.75 4.35 3.82 1npqA13 LEU 79 HB2 -0.08 0.09 0.08 -0.04 1.64 1.69 1npqA13 LEU 79 HB3 -0.02 -0.00 -0.18 -0.04 1.64 1.40 1npqA13 LEU 79 HG -0.43 -0.02 -0.20 -0.04 1.64 0.95 1npqA13 LEU 79 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 1npqA13 LEU 79 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.84 1npqA13 VAL 80 H -0.10 0.27 0.04 -0.55 8.24 7.90 1npqA13 VAL 80 HA -0.01 0.04 0.42 -0.75 4.13 3.82 1npqA13 VAL 80 HB -0.06 0.09 0.06 -0.04 2.12 2.16 1npqA13 VAL 80 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1npqA13 VAL 80 HG23 -0.00 0.02 -0.32 -0.04 0.95 0.61 1npqA13 MET 81 H -0.07 0.75 -0.15 -0.55 8.47 8.45 1npqA13 MET 81 HA -0.02 0.03 0.26 -0.75 4.52 4.04 1npqA13 MET 81 HB2 0.02 -0.02 -0.12 -0.04 2.15 1.98 1npqA13 MET 81 HB3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1npqA13 MET 81 HG2 -0.07 0.06 0.08 -0.04 2.63 2.66 1npqA13 MET 81 HG3 -0.01 -0.18 -0.30 -0.04 2.56 2.04 1npqA13 MET 81 HE3 0.15 -0.02 -0.18 -0.04 2.10 2.02 1npqA13 MET 82 H 0.06 0.25 -0.62 -0.55 8.47 7.62 1npqA13 MET 82 HA 0.07 0.13 0.67 -0.75 4.52 4.63 1npqA13 MET 82 HB2 0.39 0.16 0.07 -0.04 2.15 2.73 1npqA13 MET 82 HB3 0.18 -0.02 0.01 -0.04 2.03 2.16 1npqA13 MET 82 HG2 0.16 -0.03 -0.14 -0.04 2.63 2.57 1npqA13 MET 82 HG3 0.45 0.08 -0.01 -0.04 2.56 3.03 1npqA13 MET 82 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.99 1npqA13 VAL 83 H 0.02 0.27 -0.11 -0.55 8.24 7.87 1npqA13 VAL 83 HA -0.07 0.04 0.49 -0.75 4.13 3.84 1npqA13 VAL 83 HB -0.08 -0.01 0.15 -0.04 2.12 2.14 1npqA13 VAL 83 HG13 -0.53 -0.00 -0.03 -0.04 0.97 0.37 1npqA13 VAL 83 HG23 0.09 -0.03 -0.12 -0.04 0.95 0.84 1npqA13 ARG 84 H -0.05 0.58 -0.28 -0.55 8.46 8.17 1npqA13 ARG 84 HA -0.10 0.09 0.45 -0.75 4.34 4.03 1npqA13 ARG 84 HB2 -0.03 0.10 -0.07 -0.04 1.90 1.85 1npqA13 ARG 84 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.71 1npqA13 ARG 84 HG2 -0.07 -0.09 -0.08 -0.04 1.67 1.39 1npqA13 ARG 84 HG3 -0.04 0.12 -0.13 -0.04 1.67 1.58 1npqA13 ARG 84 HD2 -0.03 0.24 -0.08 -0.04 3.22 3.31 1npqA13 ARG 84 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1npqA13 GLN 85 H -0.03 0.11 -0.57 -0.55 8.47 7.44 1npqA13 GLN 85 HA -0.02 0.16 0.83 -0.75 4.36 4.57 1npqA13 GLN 85 HB2 0.01 0.04 0.04 -0.04 2.15 2.21 1npqA13 GLN 85 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1npqA13 GLN 85 HG2 0.00 0.19 0.05 -0.04 2.40 2.61 1npqA13 GLN 85 HG3 0.01 -0.05 0.02 -0.04 2.39 2.32 1npqA13 GLN 85 HE21 -0.00 0.00 0.04 -0.04 6.97 6.97 1npqA13 GLN 85 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 1npqA13 MET 86 H -0.02 0.53 0.07 -0.55 8.47 8.50 1npqA13 MET 86 HA -0.00 0.05 0.46 -0.75 4.52 4.26 1npqA13 MET 86 HB2 -0.02 0.02 0.24 -0.04 2.15 2.35 1npqA13 MET 86 HB3 -0.00 0.01 -0.01 -0.04 2.03 1.98 1npqA13 MET 86 HG2 0.02 -0.03 0.03 -0.04 2.63 2.60 1npqA13 MET 86 HG3 0.04 0.07 0.04 -0.04 2.56 2.68 1npqA13 MET 86 HE3 0.12 -0.02 -0.08 -0.04 2.10 2.07 1npqA13 LYS 87 H -0.10 0.26 0.02 -0.55 8.42 8.05 1npqA13 LYS 87 HA -0.04 0.00 0.36 -0.75 4.32 3.88 1npqA13 LYS 87 HB2 -0.22 0.17 0.12 -0.04 1.87 1.90 1npqA13 LYS 87 HB3 -0.12 0.07 0.01 -0.04 1.79 1.71 1npqA13 LYS 87 HG2 -0.36 -0.05 0.04 -0.04 1.46 1.05 1npqA13 LYS 87 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.42 1npqA13 LYS 87 HD2 -0.38 0.27 0.21 -0.04 1.69 1.75 1npqA13 LYS 87 HD3 -0.87 -0.07 0.05 -0.04 1.68 0.75 1npqA13 LYS 87 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1npqA13 LYS 87 HE3 -0.06 -0.15 -0.00 -0.04 2.99 2.74 1npqA13 GLU 88 H -0.05 -0.07 -0.98 -0.55 8.60 6.95 1npqA13 GLU 88 HA -0.03 0.03 0.21 -0.75 4.29 3.74 1npqA13 GLU 88 HB2 -0.01 0.25 -0.21 -0.04 2.09 2.08 1npqA13 GLU 88 HB3 -0.01 -0.28 0.07 -0.04 1.99 1.73 1npqA13 GLU 88 HG2 -0.02 0.35 -0.16 -0.04 2.34 2.48 1npqA13 GLU 88 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1npqA13 ASP 89 H -0.02 0.03 0.14 -0.55 8.40 8.00 1npqA13 ASP 89 HA -0.02 0.25 0.79 -0.75 4.63 4.89 1npqA13 ASP 89 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1npqA13 ASP 89 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 1npqA13 ALA 90 H -0.01 -0.02 0.03 -0.55 8.40 7.86 1npqA13 ALA 90 HA -0.00 0.02 0.18 -0.75 4.34 3.79 1npqA13 ALA 90 HB3 -0.00 0.07 -0.07 -0.04 1.41 1.37