============================================================================= 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 -11.184 8.991 6.084 -99.200 -91.000 PHE 22 1.000 -0.589 5.210 1.032 -99.200 -91.000 PHE 26 1.000 1.579 2.603 -8.900 -99.200 -91.000 PHE 29 1.000 4.464 -1.936 -3.122 -99.200 -91.000 PHE 75 1.000 -3.554 1.713 -11.368 -99.200 -91.000 PHE 78 1.000 1.070 0.632 -1.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqA19 ALA 1 HA 0.00 -0.06 0.23 -0.75 4.34 3.76 1npqA19 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1npqA19 SER 2 H 0.00 0.26 0.16 -0.55 8.46 8.34 1npqA19 SER 2 HA 0.00 0.06 0.45 -0.75 4.49 4.26 1npqA19 SER 2 HB2 0.00 0.15 -0.41 -0.04 3.95 3.65 1npqA19 SER 2 HB3 0.00 0.01 -0.12 -0.04 3.93 3.78 1npqA19 MET 3 H 0.01 -0.02 0.11 -0.55 8.47 8.01 1npqA19 MET 3 HA 0.01 0.20 0.69 -0.75 4.52 4.67 1npqA19 MET 3 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 1npqA19 MET 3 HB3 0.01 0.13 -0.06 -0.04 2.03 2.07 1npqA19 MET 3 HG2 0.01 -0.11 -0.01 -0.04 2.63 2.48 1npqA19 MET 3 HG3 0.01 0.03 0.04 -0.04 2.56 2.60 1npqA19 MET 3 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 1npqA19 THR 4 H 0.01 0.10 0.12 -0.55 8.28 7.96 1npqA19 THR 4 HA 0.01 0.07 0.51 -0.75 4.39 4.23 1npqA19 THR 4 HB 0.01 0.38 0.14 -0.04 4.32 4.81 1npqA19 THR 4 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1npqA19 ASP 5 H 0.01 0.26 0.18 -0.55 8.40 8.31 1npqA19 ASP 5 HA 0.01 0.23 0.95 -0.75 4.63 5.07 1npqA19 ASP 5 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 1npqA19 ASP 5 HB3 0.01 0.09 0.05 -0.04 2.70 2.81 1npqA19 GLN 6 H 0.02 0.14 0.03 -0.55 8.47 8.10 1npqA19 GLN 6 HA 0.05 0.12 0.39 -0.75 4.36 4.16 1npqA19 GLN 6 HB2 0.01 0.10 0.02 -0.04 2.15 2.24 1npqA19 GLN 6 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 1npqA19 GLN 6 HG2 0.01 -0.24 0.00 -0.04 2.40 2.13 1npqA19 GLN 6 HG3 0.00 0.06 -0.11 -0.04 2.39 2.29 1npqA19 GLN 6 HE21 0.01 -0.22 0.12 -0.04 6.97 6.84 1npqA19 GLN 6 HE22 0.01 0.14 0.08 -0.04 7.69 7.88 1npqA19 GLN 7 H 0.02 0.10 -0.52 -0.55 8.47 7.53 1npqA19 GLN 7 HA -0.00 0.09 0.36 -0.75 4.36 4.05 1npqA19 GLN 7 HB2 0.02 0.08 -0.14 -0.04 2.15 2.07 1npqA19 GLN 7 HB3 0.01 -0.15 -0.33 -0.04 2.02 1.52 1npqA19 GLN 7 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.25 1npqA19 GLN 7 HG3 0.01 0.01 -0.11 -0.04 2.39 2.26 1npqA19 GLN 7 HE21 0.04 -0.13 -0.03 -0.04 6.97 6.80 1npqA19 GLN 7 HE22 0.02 0.18 0.05 -0.04 7.69 7.90 1npqA19 ALA 8 H 0.02 0.35 -0.36 -0.55 8.40 7.86 1npqA19 ALA 8 HA 0.01 0.09 0.54 -0.75 4.34 4.22 1npqA19 ALA 8 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 1npqA19 GLU 9 H 0.04 0.38 0.03 -0.55 8.60 8.50 1npqA19 GLU 9 HA -0.01 0.09 0.34 -0.75 4.29 3.96 1npqA19 GLU 9 HB2 0.18 0.04 0.08 -0.04 2.09 2.35 1npqA19 GLU 9 HB3 0.09 0.06 0.00 -0.04 1.99 2.09 1npqA19 GLU 9 HG2 -0.00 0.05 0.00 -0.04 2.34 2.34 1npqA19 GLU 9 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 1npqA19 ALA 10 H 0.09 0.36 -0.34 -0.55 8.40 7.96 1npqA19 ALA 10 HA 0.18 0.06 0.29 -0.75 4.34 4.12 1npqA19 ALA 10 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 1npqA19 ARG 11 H 0.01 0.30 -0.24 -0.55 8.46 7.98 1npqA19 ARG 11 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 1npqA19 ARG 11 HB2 -0.00 0.04 0.17 -0.04 1.90 2.06 1npqA19 ARG 11 HB3 0.01 0.07 -0.03 -0.04 1.80 1.81 1npqA19 ARG 11 HG2 0.02 0.00 0.01 -0.04 1.67 1.67 1npqA19 ARG 11 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 1npqA19 ARG 11 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1npqA19 ARG 11 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25 1npqA19 ALA 12 H 0.03 0.26 -0.66 -0.55 8.40 7.49 1npqA19 ALA 12 HA -0.00 0.09 0.71 -0.75 4.34 4.38 1npqA19 ALA 12 HB3 -0.07 -0.03 0.07 -0.04 1.41 1.34 1npqA19 PHE 13 H 0.15 0.38 0.05 -0.55 8.34 8.37 1npqA19 PHE 13 HA 0.01 0.03 0.56 -0.75 4.62 4.47 1npqA19 PHE 13 HB2 0.01 -0.03 0.01 -0.04 3.15 3.10 1npqA19 PHE 13 HB3 0.02 -0.04 -0.06 -0.04 3.06 2.94 1npqA19 PHE 13 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.10 1npqA19 PHE 13 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 1npqA19 PHE 13 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1npqA19 LEU 14 H 0.18 0.53 0.00 -0.55 8.37 8.53 1npqA19 LEU 14 HA 0.14 0.09 0.65 -0.75 4.35 4.47 1npqA19 LEU 14 HB2 0.22 0.03 -0.07 -0.04 1.64 1.77 1npqA19 LEU 14 HB3 0.19 -0.11 0.05 -0.04 1.64 1.73 1npqA19 LEU 14 HG 0.17 -0.03 -0.11 -0.04 1.64 1.63 1npqA19 LEU 14 HD13 0.18 0.01 -0.16 -0.04 0.93 0.92 1npqA19 LEU 14 HD23 0.21 -0.00 -0.06 -0.04 0.89 0.99 1npqA19 SER 15 H 0.08 0.08 0.15 -0.55 8.46 8.22 1npqA19 SER 15 HA 0.05 0.24 0.52 -0.75 4.49 4.55 1npqA19 SER 15 HB2 0.04 -0.22 0.06 -0.04 3.95 3.79 1npqA19 SER 15 HB3 0.04 0.08 0.15 -0.04 3.93 4.15 1npqA19 GLU 16 H 0.04 0.24 0.19 -0.55 8.60 8.52 1npqA19 GLU 16 HA 0.06 0.13 0.38 -0.75 4.29 4.11 1npqA19 GLU 16 HB2 0.03 0.01 0.18 -0.04 2.09 2.26 1npqA19 GLU 16 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1npqA19 GLU 16 HG2 0.03 0.00 0.07 -0.04 2.34 2.40 1npqA19 GLU 16 HG3 0.04 0.07 0.10 -0.04 2.34 2.50 1npqA19 GLU 17 H 0.04 0.03 -0.52 -0.55 8.60 7.61 1npqA19 GLU 17 HA 0.03 0.10 0.38 -0.75 4.29 4.04 1npqA19 GLU 17 HB2 0.02 -0.06 0.05 -0.04 2.09 2.06 1npqA19 GLU 17 HB3 0.00 0.08 -0.08 -0.04 1.99 1.95 1npqA19 GLU 17 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 1npqA19 GLU 17 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1npqA19 MET 18 H 0.04 0.22 -0.14 -0.55 8.47 8.05 1npqA19 MET 18 HA -0.11 0.08 0.40 -0.75 4.52 4.13 1npqA19 MET 18 HB2 0.04 -0.09 0.13 -0.04 2.15 2.19 1npqA19 MET 18 HB3 0.19 0.07 -0.07 -0.04 2.03 2.17 1npqA19 MET 18 HG2 -0.01 0.02 -0.01 -0.04 2.63 2.59 1npqA19 MET 18 HG3 -0.54 0.00 0.06 -0.04 2.56 2.04 1npqA19 MET 18 HE3 -0.09 0.02 -0.02 -0.04 2.10 1.97 1npqA19 ILE 19 H 0.14 0.32 -0.45 -0.55 8.25 7.71 1npqA19 ILE 19 HA 0.47 0.06 0.46 -0.75 4.18 4.42 1npqA19 ILE 19 HB 0.11 0.09 0.19 -0.04 1.89 2.24 1npqA19 ILE 19 HG12 0.15 -0.08 -0.01 -0.04 1.49 1.51 1npqA19 ILE 19 HG13 0.17 0.07 -0.14 -0.04 1.21 1.28 1npqA19 ILE 19 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 1npqA19 ILE 19 HD13 0.06 0.02 0.02 -0.04 0.88 0.94 1npqA19 ALA 20 H 0.09 0.67 0.10 -0.55 8.40 8.72 1npqA19 ALA 20 HA 0.07 0.01 0.34 -0.75 4.34 4.01 1npqA19 ALA 20 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1npqA19 GLU 21 H 0.06 0.21 -0.85 -0.55 8.60 7.47 1npqA19 GLU 21 HA 0.06 0.10 0.66 -0.75 4.29 4.35 1npqA19 GLU 21 HB2 -0.10 0.09 0.05 -0.04 2.09 2.09 1npqA19 GLU 21 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 1npqA19 GLU 21 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1npqA19 GLU 21 HG3 -0.03 -0.05 -0.03 -0.04 2.34 2.19 1npqA19 PHE 22 H 0.19 0.32 -0.09 -0.55 8.34 8.21 1npqA19 PHE 22 HA 0.33 0.01 0.42 -0.75 4.62 4.63 1npqA19 PHE 22 HB2 0.14 0.08 0.37 -0.04 3.15 3.70 1npqA19 PHE 22 HB3 0.31 -0.09 -0.05 -0.04 3.06 3.18 1npqA19 PHE 22 HD2 -0.04 -0.06 -0.20 -0.04 7.28 6.94 1npqA19 PHE 22 HE2 -0.25 0.00 0.01 -0.04 7.38 7.10 1npqA19 PHE 22 HZ -0.11 -0.01 0.05 -0.04 7.32 7.21 1npqA19 LYS 23 H 0.27 0.47 -0.36 -0.55 8.42 8.25 1npqA19 LYS 23 HA 0.31 0.04 0.48 -0.75 4.32 4.39 1npqA19 LYS 23 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.86 1npqA19 LYS 23 HB3 0.09 0.15 -0.03 -0.04 1.79 1.95 1npqA19 LYS 23 HG2 -0.11 -0.07 0.09 -0.04 1.46 1.33 1npqA19 LYS 23 HG3 -0.15 -0.03 -0.01 -0.04 1.46 1.24 1npqA19 LYS 23 HD2 0.04 0.09 -0.15 -0.04 1.69 1.63 1npqA19 LYS 23 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 1npqA19 LYS 23 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1npqA19 LYS 23 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1npqA19 ALA 24 H 0.20 0.34 -0.63 -0.55 8.40 7.77 1npqA19 ALA 24 HA 0.09 0.04 0.38 -0.75 4.34 4.09 1npqA19 ALA 24 HB3 0.09 -0.01 0.18 -0.04 1.41 1.63 1npqA19 ALA 25 H 0.18 0.28 -0.04 -0.55 8.40 8.28 1npqA19 ALA 25 HA -0.12 0.09 0.55 -0.75 4.34 4.10 1npqA19 ALA 25 HB3 -0.45 0.03 0.07 -0.04 1.41 1.02 1npqA19 PHE 26 H 0.29 0.24 -0.92 -0.55 8.34 7.40 1npqA19 PHE 26 HA 0.10 -0.03 0.32 -0.75 4.62 4.26 1npqA19 PHE 26 HB2 0.07 0.02 0.16 -0.04 3.15 3.36 1npqA19 PHE 26 HB3 0.07 0.26 0.10 -0.04 3.06 3.44 1npqA19 PHE 26 HD2 0.02 0.07 -0.20 -0.04 7.28 7.13 1npqA19 PHE 26 HE2 0.07 -0.04 -0.00 -0.04 7.38 7.37 1npqA19 PHE 26 HZ 0.13 -0.06 0.00 -0.04 7.32 7.35 1npqA19 ASP 27 H 0.16 0.26 -0.53 -0.55 8.40 7.74 1npqA19 ASP 27 HA 0.14 0.10 0.62 -0.75 4.63 4.73 1npqA19 ASP 27 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 1npqA19 ASP 27 HB3 0.06 0.01 0.00 -0.04 2.70 2.73 1npqA19 MET 28 H -0.07 0.05 -0.02 -0.55 8.47 7.89 1npqA19 MET 28 HA -0.08 0.10 0.40 -0.75 4.52 4.19 1npqA19 MET 28 HB2 -0.32 -0.01 0.14 -0.04 2.15 1.92 1npqA19 MET 28 HB3 -0.17 -0.03 0.06 -0.04 2.03 1.85 1npqA19 MET 28 HG2 -0.08 -0.02 0.10 -0.04 2.63 2.58 1npqA19 MET 28 HG3 -0.11 0.02 0.04 -0.04 2.56 2.47 1npqA19 MET 28 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 1npqA19 PHE 29 H -0.17 0.62 -0.23 -0.55 8.34 8.00 1npqA19 PHE 29 HA -0.12 0.10 0.40 -0.75 4.62 4.25 1npqA19 PHE 29 HB2 -0.39 0.08 0.06 -0.04 3.15 2.86 1npqA19 PHE 29 HB3 -0.31 -0.14 -0.05 -0.04 3.06 2.51 1npqA19 PHE 29 HD2 -0.28 0.02 -0.46 -0.04 7.28 6.52 1npqA19 PHE 29 HE2 -0.10 -0.03 -0.05 -0.04 7.38 7.15 1npqA19 PHE 29 HZ 0.33 -0.00 -0.04 -0.04 7.32 7.56 1npqA19 ASP 30 H -0.12 0.24 -0.10 -0.55 8.40 7.87 1npqA19 ASP 30 HA -0.10 -0.14 0.36 -0.75 4.63 4.00 1npqA19 ASP 30 HB2 -0.17 0.24 0.13 -0.04 2.71 2.87 1npqA19 ASP 30 HB3 -0.11 -0.12 -0.05 -0.04 2.70 2.38 1npqA19 ALA 31 H -0.05 -0.07 0.27 -0.55 8.40 8.00 1npqA19 ALA 31 HA -0.02 0.31 0.74 -0.75 4.34 4.61 1npqA19 ALA 31 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 1npqA19 ASP 32 H -0.03 -0.10 0.15 -0.55 8.40 7.87 1npqA19 ASP 32 HA -0.01 0.29 0.77 -0.75 4.63 4.92 1npqA19 ASP 32 HB2 -0.01 0.08 -0.02 -0.04 2.71 2.72 1npqA19 ASP 32 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 1npqA19 GLY 33 H -0.05 -0.14 -0.00 -0.55 8.43 7.69 1npqA19 GLY 33 HA2 -0.06 -0.03 0.26 -0.51 4.01 3.68 1npqA19 GLY 33 HA3 -0.01 0.25 0.47 -0.51 4.01 4.21 1npqA19 GLY 34 H -0.05 -0.09 0.02 -0.55 8.43 7.77 1npqA19 GLY 34 HA2 -0.00 0.14 0.47 -0.51 4.01 4.11 1npqA19 GLY 34 HA3 -0.01 0.13 0.26 -0.51 4.01 3.89 1npqA19 GLY 35 H -0.08 -0.06 0.14 -0.55 8.43 7.89 1npqA19 GLY 35 HA2 -0.04 0.16 0.43 -0.51 4.01 4.05 1npqA19 GLY 35 HA3 -0.04 0.07 0.33 -0.51 4.01 3.86 1npqA19 ASP 36 H -0.14 -0.03 0.06 -0.55 8.40 7.74 1npqA19 ASP 36 HA -0.29 0.07 0.25 -0.75 4.63 3.91 1npqA19 ASP 36 HB2 -0.10 0.16 -0.23 -0.04 2.71 2.50 1npqA19 ASP 36 HB3 -0.17 0.19 -0.36 -0.04 2.70 2.32 1npqA19 ILE 37 H -0.21 0.29 0.19 -0.55 8.25 7.97 1npqA19 ILE 37 HA -0.14 0.07 0.70 -0.75 4.18 4.05 1npqA19 ILE 37 HB -0.24 -0.03 0.17 -0.04 1.89 1.75 1npqA19 ILE 37 HG12 -0.38 -0.04 -0.12 -0.04 1.49 0.91 1npqA19 ILE 37 HG13 -0.47 0.06 0.04 -0.04 1.21 0.80 1npqA19 ILE 37 HG23 -0.22 0.05 -0.16 -0.04 0.93 0.56 1npqA19 ILE 37 HD13 -1.45 0.02 -0.03 -0.04 0.88 -0.62 1npqA19 SER 38 H -0.04 0.04 0.16 -0.55 8.46 8.08 1npqA19 SER 38 HA -0.03 0.52 0.93 -0.75 4.49 5.15 1npqA19 SER 38 HB2 -0.03 0.17 0.05 -0.04 3.95 4.10 1npqA19 SER 38 HB3 -0.01 -0.17 0.15 -0.04 3.93 3.86 1npqA19 THR 39 H -0.00 0.22 0.20 -0.55 8.28 8.15 1npqA19 THR 39 HA 0.02 0.15 0.50 -0.75 4.39 4.30 1npqA19 THR 39 HB 0.01 0.04 0.02 -0.04 4.32 4.35 1npqA19 THR 39 HG23 0.00 0.03 0.01 -0.04 1.22 1.23 1npqA19 LYS 40 H 0.01 0.09 0.02 -0.55 8.42 7.98 1npqA19 LYS 40 HA 0.02 0.14 0.51 -0.75 4.32 4.23 1npqA19 LYS 40 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 1npqA19 LYS 40 HB3 0.01 0.10 -0.04 -0.04 1.79 1.82 1npqA19 LYS 40 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1npqA19 LYS 40 HG3 0.00 -0.03 0.03 -0.04 1.46 1.43 1npqA19 LYS 40 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1npqA19 LYS 40 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1npqA19 LYS 40 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 1npqA19 LYS 40 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1npqA19 GLU 41 H 0.02 -0.03 -0.25 -0.55 8.60 7.80 1npqA19 GLU 41 HA 0.05 0.20 0.39 -0.75 4.29 4.17 1npqA19 GLU 41 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 1npqA19 GLU 41 HB3 0.13 0.12 0.03 -0.04 1.99 2.23 1npqA19 GLU 41 HG2 0.00 0.17 0.11 -0.04 2.34 2.58 1npqA19 GLU 41 HG3 -0.01 -0.14 0.12 -0.04 2.34 2.27 1npqA19 LEU 42 H 0.10 0.14 -0.76 -0.55 8.37 7.30 1npqA19 LEU 42 HA 0.47 0.11 0.54 -0.75 4.35 4.72 1npqA19 LEU 42 HB2 0.10 0.13 0.13 -0.04 1.64 1.96 1npqA19 LEU 42 HB3 0.12 0.01 0.02 -0.04 1.64 1.75 1npqA19 LEU 42 HG 0.11 -0.02 -0.01 -0.04 1.64 1.68 1npqA19 LEU 42 HD13 0.35 -0.01 -0.02 -0.04 0.93 1.22 1npqA19 LEU 42 HD23 0.04 0.04 -0.09 -0.04 0.89 0.83 1npqA19 GLY 43 H 0.07 0.35 0.06 -0.55 8.43 8.36 1npqA19 GLY 43 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1npqA19 GLY 43 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 1npqA19 THR 44 H 0.03 0.31 -0.66 -0.55 8.28 7.41 1npqA19 THR 44 HA -0.02 0.04 0.35 -0.75 4.39 4.01 1npqA19 THR 44 HB -0.02 0.13 0.06 -0.04 4.32 4.44 1npqA19 THR 44 HG23 -0.08 -0.01 -0.10 -0.04 1.22 1.00 1npqA19 VAL 45 H -0.14 0.34 -0.02 -0.55 8.24 7.88 1npqA19 VAL 45 HA -0.14 0.07 0.35 -0.75 4.13 3.66 1npqA19 VAL 45 HB -0.48 0.02 0.04 -0.04 2.12 1.67 1npqA19 VAL 45 HG13 -0.75 0.07 0.04 -0.04 0.97 0.29 1npqA19 VAL 45 HG23 -0.27 -0.02 0.01 -0.04 0.95 0.63 1npqA19 MET 46 H -0.02 0.52 -0.42 -0.55 8.47 8.01 1npqA19 MET 46 HA 0.02 0.01 0.51 -0.75 4.52 4.30 1npqA19 MET 46 HB2 0.06 0.13 -0.10 -0.04 2.15 2.20 1npqA19 MET 46 HB3 0.05 -0.08 -0.13 -0.04 2.03 1.82 1npqA19 MET 46 HG2 0.13 -0.02 -0.06 -0.04 2.63 2.64 1npqA19 MET 46 HG3 0.19 0.01 -0.09 -0.04 2.56 2.62 1npqA19 MET 46 HE3 0.08 -0.00 -0.00 -0.04 2.10 2.13 1npqA19 ARG 47 H -0.01 0.52 -0.21 -0.55 8.46 8.21 1npqA19 ARG 47 HA 0.00 0.41 0.73 -0.75 4.34 4.72 1npqA19 ARG 47 HB2 -0.01 0.17 0.22 -0.04 1.90 2.24 1npqA19 ARG 47 HB3 -0.00 -0.10 0.07 -0.04 1.80 1.72 1npqA19 ARG 47 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 1npqA19 ARG 47 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 1npqA19 ARG 47 HD2 0.01 -0.11 -0.04 -0.04 3.22 3.04 1npqA19 ARG 47 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1npqA19 MET 48 H -0.03 0.45 -0.09 -0.55 8.47 8.26 1npqA19 MET 48 HA -0.02 0.13 0.65 -0.75 4.52 4.53 1npqA19 MET 48 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 1npqA19 MET 48 HB3 -0.03 -0.02 0.06 -0.04 2.03 2.00 1npqA19 MET 48 HG2 -0.06 0.03 -0.21 -0.04 2.63 2.34 1npqA19 MET 48 HG3 -0.06 0.12 -0.08 -0.04 2.56 2.50 1npqA19 MET 48 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.96 1npqA19 LEU 49 H -0.02 0.02 -0.71 -0.55 8.37 7.12 1npqA19 LEU 49 HA -0.02 0.18 0.94 -0.75 4.35 4.70 1npqA19 LEU 49 HB2 -0.02 0.08 0.18 -0.04 1.64 1.85 1npqA19 LEU 49 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.50 1npqA19 LEU 49 HG -0.06 0.07 -0.09 -0.04 1.64 1.53 1npqA19 LEU 49 HD13 -0.04 -0.05 -0.03 -0.04 0.93 0.78 1npqA19 LEU 49 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.86 1npqA19 GLY 50 H -0.00 0.25 0.00 -0.55 8.43 8.13 1npqA19 GLY 50 HA2 -0.00 0.04 0.32 -0.51 4.01 3.85 1npqA19 GLY 50 HA3 -0.00 0.05 0.50 -0.51 4.01 4.04 1npqA19 GLN 51 H 0.01 0.03 0.21 -0.55 8.47 8.18 1npqA19 GLN 51 HA 0.01 0.01 0.47 -0.75 4.36 4.10 1npqA19 GLN 51 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 1npqA19 GLN 51 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 1npqA19 GLN 51 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 1npqA19 GLN 51 HG3 0.02 -0.17 0.07 -0.04 2.39 2.27 1npqA19 GLN 51 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 1npqA19 GLN 51 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1npqA19 ASN 52 H 0.01 0.04 0.05 -0.55 8.53 8.08 1npqA19 ASN 52 HA 0.01 0.21 0.63 -0.75 4.76 4.86 1npqA19 ASN 52 HB2 0.01 -0.08 0.15 -0.04 2.88 2.92 1npqA19 ASN 52 HB3 0.01 0.18 -0.08 -0.04 2.79 2.85 1npqA19 ASN 52 HD21 0.00 0.00 0.04 -0.04 7.03 7.03 1npqA19 ASN 52 HD22 0.01 -0.10 0.18 -0.04 7.74 7.79 1npqA19 PRO 53 HA 0.02 0.02 0.52 -0.51 4.44 4.48 1npqA19 PRO 53 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 1npqA19 PRO 53 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 1npqA19 PRO 53 HG2 0.04 0.01 0.05 -0.04 2.03 2.08 1npqA19 PRO 53 HG3 0.05 0.05 -0.05 -0.04 2.03 2.05 1npqA19 PRO 53 HD2 0.02 0.23 -0.24 -0.04 3.68 3.65 1npqA19 PRO 53 HD3 0.03 0.02 -0.11 -0.04 3.65 3.55 1npqA19 THR 54 H 0.01 0.18 0.27 -0.55 8.28 8.19 1npqA19 THR 54 HA 0.01 0.18 0.33 -0.75 4.39 4.16 1npqA19 THR 54 HB 0.01 -0.12 0.22 -0.04 4.32 4.38 1npqA19 THR 54 HG23 0.01 0.07 0.11 -0.04 1.22 1.36 1npqA19 LYS 55 H 0.01 0.20 0.18 -0.55 8.42 8.26 1npqA19 LYS 55 HA 0.01 0.13 0.43 -0.75 4.32 4.13 1npqA19 LYS 55 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 1npqA19 LYS 55 HB3 0.00 0.00 0.08 -0.04 1.79 1.84 1npqA19 LYS 55 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 1npqA19 LYS 55 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1npqA19 LYS 55 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1npqA19 LYS 55 HD3 0.00 0.04 0.02 -0.04 1.68 1.69 1npqA19 LYS 55 HE2 0.01 -0.02 0.05 -0.04 2.99 2.98 1npqA19 LYS 55 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1npqA19 CYS 56 H 0.01 0.09 -0.13 -0.55 8.50 7.92 1npqA19 CYS 56 HA 0.00 0.14 0.43 -0.75 4.58 4.40 1npqA19 CYS 56 HB2 0.00 -0.01 -0.00 -0.04 2.97 2.93 1npqA19 CYS 56 HB3 0.00 0.09 0.01 -0.04 2.97 3.03 1npqA19 GLU 57 H 0.01 -0.00 -0.51 -0.55 8.60 7.55 1npqA19 GLU 57 HA 0.01 0.11 0.35 -0.75 4.29 4.00 1npqA19 GLU 57 HB2 0.01 -0.13 0.08 -0.04 2.09 2.00 1npqA19 GLU 57 HB3 0.02 0.08 -0.05 -0.04 1.99 1.99 1npqA19 GLU 57 HG2 0.01 0.05 0.05 -0.04 2.34 2.40 1npqA19 GLU 57 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 1npqA19 LEU 58 H 0.02 0.55 -0.15 -0.55 8.37 8.24 1npqA19 LEU 58 HA 0.03 0.06 0.48 -0.75 4.35 4.16 1npqA19 LEU 58 HB2 0.02 0.06 0.07 -0.04 1.64 1.76 1npqA19 LEU 58 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1npqA19 LEU 58 HG 0.03 0.13 0.03 -0.04 1.64 1.79 1npqA19 LEU 58 HD13 0.04 0.03 0.08 -0.04 0.93 1.03 1npqA19 LEU 58 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.85 1npqA19 ASP 59 H 0.01 0.34 -0.38 -0.55 8.40 7.82 1npqA19 ASP 59 HA 0.01 -0.02 0.42 -0.75 4.63 4.28 1npqA19 ASP 59 HB2 0.01 0.07 0.24 -0.04 2.71 2.98 1npqA19 ASP 59 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 1npqA19 ALA 60 H 0.01 0.33 -0.58 -0.55 8.40 7.61 1npqA19 ALA 60 HA 0.00 0.09 0.59 -0.75 4.34 4.26 1npqA19 ALA 60 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1npqA19 ILE 61 H 0.01 0.23 -0.16 -0.55 8.25 7.77 1npqA19 ILE 61 HA -0.00 0.17 0.60 -0.75 4.18 4.19 1npqA19 ILE 61 HB 0.01 -0.00 0.21 -0.04 1.89 2.06 1npqA19 ILE 61 HG12 0.00 0.00 -0.02 -0.04 1.49 1.44 1npqA19 ILE 61 HG13 -0.00 0.04 -0.03 -0.04 1.21 1.17 1npqA19 ILE 61 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1npqA19 ILE 61 HD13 0.01 -0.03 0.00 -0.04 0.88 0.83 1npqA19 ILE 62 H 0.01 0.64 0.13 -0.55 8.25 8.48 1npqA19 ILE 62 HA -0.01 -0.00 0.29 -0.75 4.18 3.71 1npqA19 ILE 62 HB 0.00 0.04 0.07 -0.04 1.89 1.96 1npqA19 ILE 62 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.38 1npqA19 ILE 62 HG13 0.01 0.18 0.11 -0.04 1.21 1.47 1npqA19 ILE 62 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 1npqA19 ILE 62 HD13 0.01 0.02 -0.19 -0.04 0.88 0.68 1npqA19 CYS 63 H -0.00 0.26 -0.55 -0.55 8.50 7.66 1npqA19 CYS 63 HA -0.00 -0.07 0.38 -0.75 4.58 4.13 1npqA19 CYS 63 HB2 -0.00 0.36 0.13 -0.04 2.97 3.42 1npqA19 CYS 63 HB3 -0.00 0.06 -0.06 -0.04 2.97 2.93 1npqA19 GLU 64 H -0.01 0.25 -0.39 -0.55 8.60 7.90 1npqA19 GLU 64 HA -0.01 0.05 0.49 -0.75 4.29 4.07 1npqA19 GLU 64 HB2 -0.01 0.11 0.24 -0.04 2.09 2.39 1npqA19 GLU 64 HB3 -0.01 -0.05 -0.03 -0.04 1.99 1.86 1npqA19 GLU 64 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1npqA19 GLU 64 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1npqA19 VAL 65 H -0.01 0.60 -0.13 -0.55 8.24 8.15 1npqA19 VAL 65 HA -0.02 0.01 0.36 -0.75 4.13 3.73 1npqA19 VAL 65 HB -0.01 0.00 0.09 -0.04 2.12 2.15 1npqA19 VAL 65 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.70 1npqA19 VAL 65 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.76 1npqA19 ASP 66 H -0.01 0.79 0.02 -0.55 8.40 8.65 1npqA19 ASP 66 HA -0.01 -0.03 0.48 -0.75 4.63 4.32 1npqA19 ASP 66 HB2 -0.01 0.28 0.20 -0.04 2.71 3.14 1npqA19 ASP 66 HB3 -0.01 -0.39 0.09 -0.04 2.70 2.36 1npqA19 GLU 67 H -0.00 0.11 0.19 -0.55 8.60 8.35 1npqA19 GLU 67 HA -0.00 0.30 0.80 -0.75 4.29 4.63 1npqA19 GLU 67 HB2 -0.00 -0.08 0.16 -0.04 2.09 2.13 1npqA19 GLU 67 HB3 0.00 0.00 0.26 -0.04 1.99 2.21 1npqA19 GLU 67 HG2 -0.01 0.23 -0.11 -0.04 2.34 2.41 1npqA19 GLU 67 HG3 -0.00 -0.11 0.05 -0.04 2.34 2.24 1npqA19 ASP 68 H -0.00 -0.05 -0.40 -0.55 8.40 7.39 1npqA19 ASP 68 HA -0.00 0.22 0.52 -0.75 4.63 4.61 1npqA19 ASP 68 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 1npqA19 ASP 68 HB3 0.00 0.13 -0.11 -0.04 2.70 2.68 1npqA19 GLY 69 H -0.00 0.20 -0.04 -0.55 8.43 8.04 1npqA19 GLY 69 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 1npqA19 GLY 69 HA3 -0.00 0.11 0.36 -0.51 4.01 3.97 1npqA19 SER 70 H -0.01 -0.12 -0.08 -0.55 8.46 7.71 1npqA19 SER 70 HA -0.01 0.32 0.90 -0.75 4.49 4.96 1npqA19 SER 70 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 1npqA19 SER 70 HB3 -0.01 0.15 -0.06 -0.04 3.93 3.97 1npqA19 GLY 71 H -0.01 -0.05 0.09 -0.55 8.43 7.91 1npqA19 GLY 71 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 1npqA19 GLY 71 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 1npqA19 THR 72 H -0.02 -0.08 -0.51 -0.55 8.28 7.12 1npqA19 THR 72 HA -0.05 0.45 0.88 -0.75 4.39 4.92 1npqA19 THR 72 HB -0.05 -0.08 -0.23 -0.04 4.32 3.92 1npqA19 THR 72 HG23 -0.03 0.10 -0.20 -0.04 1.22 1.04 1npqA19 ILE 73 H -0.09 0.45 0.19 -0.55 8.25 8.25 1npqA19 ILE 73 HA -0.03 0.12 0.79 -0.75 4.18 4.30 1npqA19 ILE 73 HB -0.13 -0.09 0.21 -0.04 1.89 1.85 1npqA19 ILE 73 HG12 -0.02 0.00 -0.21 -0.04 1.49 1.22 1npqA19 ILE 73 HG13 -0.05 0.16 -0.15 -0.04 1.21 1.13 1npqA19 ILE 73 HG23 0.05 0.06 -0.33 -0.04 0.93 0.67 1npqA19 ILE 73 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1npqA19 ASP 74 H -0.02 0.20 -0.02 -0.55 8.40 8.01 1npqA19 ASP 74 HA -0.09 0.08 0.26 -0.75 4.63 4.13 1npqA19 ASP 74 HB2 0.03 0.11 0.08 -0.04 2.71 2.89 1npqA19 ASP 74 HB3 0.08 -0.18 -0.02 -0.04 2.70 2.55 1npqA19 PHE 75 H 0.25 0.14 0.12 -0.55 8.34 8.31 1npqA19 PHE 75 HA 0.19 0.18 0.40 -0.75 4.62 4.63 1npqA19 PHE 75 HB2 0.06 -0.13 0.21 -0.04 3.15 3.26 1npqA19 PHE 75 HB3 0.12 0.11 0.05 -0.04 3.06 3.31 1npqA19 PHE 75 HD2 0.18 -0.02 0.06 -0.04 7.28 7.46 1npqA19 PHE 75 HE2 0.18 0.05 0.01 -0.04 7.38 7.57 1npqA19 PHE 75 HZ 0.09 0.06 -0.00 -0.04 7.32 7.43 1npqA19 GLU 76 H 0.23 0.14 0.03 -0.55 8.60 8.46 1npqA19 GLU 76 HA 0.06 0.16 0.41 -0.75 4.29 4.17 1npqA19 GLU 76 HB2 0.06 -0.10 -0.00 -0.04 2.09 2.00 1npqA19 GLU 76 HB3 0.01 0.30 0.06 -0.04 1.99 2.33 1npqA19 GLU 76 HG2 0.02 0.07 -0.05 -0.04 2.34 2.35 1npqA19 GLU 76 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1npqA19 GLU 77 H 0.07 -0.01 -0.70 -0.55 8.60 7.42 1npqA19 GLU 77 HA -0.01 -0.01 0.28 -0.75 4.29 3.80 1npqA19 GLU 77 HB2 0.02 -0.10 -0.14 -0.04 2.09 1.83 1npqA19 GLU 77 HB3 -0.00 0.07 -0.12 -0.04 1.99 1.89 1npqA19 GLU 77 HG2 -0.00 0.09 0.01 -0.04 2.34 2.40 1npqA19 GLU 77 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1npqA19 PHE 78 H 0.11 0.52 -0.68 -0.55 8.34 7.73 1npqA19 PHE 78 HA -0.12 0.03 0.40 -0.75 4.62 4.18 1npqA19 PHE 78 HB2 -0.16 0.07 0.09 -0.04 3.15 3.10 1npqA19 PHE 78 HB3 -0.06 0.08 0.04 -0.04 3.06 3.09 1npqA19 PHE 78 HD2 -0.04 -0.02 -0.02 -0.04 7.28 7.16 1npqA19 PHE 78 HE2 0.05 0.05 0.06 -0.04 7.38 7.51 1npqA19 PHE 78 HZ 0.47 -0.02 -0.01 -0.04 7.32 7.72 1npqA19 LEU 79 H -0.21 0.61 -0.27 -0.55 8.37 7.95 1npqA19 LEU 79 HA -1.48 0.20 0.77 -0.75 4.35 3.08 1npqA19 LEU 79 HB2 -0.30 0.06 0.15 -0.04 1.64 1.50 1npqA19 LEU 79 HB3 -0.56 -0.01 -0.10 -0.04 1.64 0.93 1npqA19 LEU 79 HG -1.29 0.03 -0.15 -0.04 1.64 0.20 1npqA19 LEU 79 HD13 -0.10 0.00 0.06 -0.04 0.93 0.86 1npqA19 LEU 79 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 1npqA19 VAL 80 H -0.14 0.34 0.06 -0.55 8.24 7.95 1npqA19 VAL 80 HA -0.05 0.05 0.37 -0.75 4.13 3.74 1npqA19 VAL 80 HB -0.03 -0.05 -0.06 -0.04 2.12 1.94 1npqA19 VAL 80 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1npqA19 VAL 80 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 1npqA19 MET 81 H -0.10 0.38 -0.40 -0.55 8.47 7.80 1npqA19 MET 81 HA -0.04 0.06 0.26 -0.75 4.52 4.05 1npqA19 MET 81 HB2 -0.06 -0.02 -0.13 -0.04 2.15 1.90 1npqA19 MET 81 HB3 -0.05 -0.01 0.02 -0.04 2.03 1.96 1npqA19 MET 81 HG2 -0.14 0.11 0.15 -0.04 2.63 2.71 1npqA19 MET 81 HG3 -0.21 -0.16 -0.36 -0.04 2.56 1.80 1npqA19 MET 81 HE3 -0.12 -0.01 -0.17 -0.04 2.10 1.76 1npqA19 MET 82 H -0.07 0.29 -0.53 -0.55 8.47 7.61 1npqA19 MET 82 HA -0.02 0.12 0.56 -0.75 4.52 4.42 1npqA19 MET 82 HB2 0.13 0.11 0.09 -0.04 2.15 2.43 1npqA19 MET 82 HB3 0.09 -0.01 -0.09 -0.04 2.03 1.98 1npqA19 MET 82 HG2 -0.02 0.00 -0.01 -0.04 2.63 2.56 1npqA19 MET 82 HG3 -0.03 0.01 -0.04 -0.04 2.56 2.45 1npqA19 MET 82 HE3 -0.15 0.01 -0.01 -0.04 2.10 1.91 1npqA19 VAL 83 H -0.02 0.34 -0.09 -0.55 8.24 7.92 1npqA19 VAL 83 HA -0.05 0.01 0.36 -0.75 4.13 3.69 1npqA19 VAL 83 HB -0.05 0.05 0.16 -0.04 2.12 2.23 1npqA19 VAL 83 HG13 -0.19 -0.01 -0.03 -0.04 0.97 0.71 1npqA19 VAL 83 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 1npqA19 ARG 84 H -0.05 0.45 -0.47 -0.55 8.46 7.84 1npqA19 ARG 84 HA -0.06 0.15 0.51 -0.75 4.34 4.19 1npqA19 ARG 84 HB2 -0.03 0.10 -0.07 -0.04 1.90 1.85 1npqA19 ARG 84 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.70 1npqA19 ARG 84 HG2 -0.04 -0.08 -0.11 -0.04 1.67 1.40 1npqA19 ARG 84 HG3 -0.04 0.20 -0.09 -0.04 1.67 1.70 1npqA19 ARG 84 HD2 -0.02 0.15 -0.07 -0.04 3.22 3.24 1npqA19 ARG 84 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 1npqA19 GLN 85 H -0.04 0.21 -0.35 -0.55 8.47 7.74 1npqA19 GLN 85 HA -0.03 0.21 0.84 -0.75 4.36 4.63 1npqA19 GLN 85 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 1npqA19 GLN 85 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.03 1npqA19 GLN 85 HG2 -0.02 0.35 0.12 -0.04 2.40 2.80 1npqA19 GLN 85 HG3 -0.02 -0.10 -0.01 -0.04 2.39 2.22 1npqA19 GLN 85 HE21 -0.02 0.11 -0.10 -0.04 6.97 6.92 1npqA19 GLN 85 HE22 -0.02 0.01 -0.16 -0.04 7.69 7.47 1npqA19 MET 86 H -0.04 0.12 -0.18 -0.55 8.47 7.82 1npqA19 MET 86 HA -0.03 0.15 0.92 -0.75 4.52 4.82 1npqA19 MET 86 HB2 -0.02 -0.08 0.04 -0.04 2.15 2.05 1npqA19 MET 86 HB3 -0.02 0.04 -0.05 -0.04 2.03 1.96 1npqA19 MET 86 HG2 -0.02 -0.03 -0.37 -0.04 2.63 2.17 1npqA19 MET 86 HG3 -0.05 0.07 -0.37 -0.04 2.56 2.17 1npqA19 MET 86 HE3 0.06 -0.02 -0.12 -0.04 2.10 1.98 1npqA19 LYS 87 H -0.08 0.24 -0.10 -0.55 8.42 7.93 1npqA19 LYS 87 HA -0.08 0.08 0.94 -0.75 4.32 4.51 1npqA19 LYS 87 HB2 -0.23 0.27 0.26 -0.04 1.87 2.14 1npqA19 LYS 87 HB3 -0.23 -0.07 0.05 -0.04 1.79 1.50 1npqA19 LYS 87 HG2 -0.22 -0.02 -0.03 -0.04 1.46 1.14 1npqA19 LYS 87 HG3 -0.10 0.02 -0.30 -0.04 1.46 1.04 1npqA19 LYS 87 HD2 -0.07 -0.06 -0.08 -0.04 1.69 1.43 1npqA19 LYS 87 HD3 -0.19 0.20 0.19 -0.04 1.68 1.84 1npqA19 LYS 87 HE2 -0.12 -0.09 -0.05 -0.04 2.99 2.69 1npqA19 LYS 87 HE3 -0.85 0.01 -0.03 -0.04 2.99 2.08 1npqA19 GLU 88 H -0.05 0.11 -0.03 -0.55 8.60 8.09 1npqA19 GLU 88 HA -0.03 -0.03 0.28 -0.75 4.29 3.75 1npqA19 GLU 88 HB2 -0.06 -0.08 -0.34 -0.04 2.09 1.57 1npqA19 GLU 88 HB3 -0.05 0.23 0.13 -0.04 1.99 2.26 1npqA19 GLU 88 HG2 -0.02 -0.09 0.15 -0.04 2.34 2.34 1npqA19 GLU 88 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1npqA19 ASP 89 H -0.02 0.04 0.16 -0.55 8.40 8.02 1npqA19 ASP 89 HA -0.02 0.29 0.84 -0.75 4.63 4.98 1npqA19 ASP 89 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.68 1npqA19 ASP 89 HB3 -0.01 0.02 0.00 -0.04 2.70 2.66 1npqA19 ALA 90 H -0.02 0.18 0.08 -0.55 8.40 8.09 1npqA19 ALA 90 HA -0.02 0.21 0.56 -0.75 4.34 4.33 1npqA19 ALA 90 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45