============================================================================= 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 58.529 -6.866 4.430 -99.200 -91.000 PHE 22 1.000 62.982 0.740 7.068 -99.200 -91.000 PHE 26 1.000 66.553 7.556 0.712 -99.200 -91.000 PHE 29 1.000 72.427 8.927 5.472 -99.200 -91.000 PHE 75 1.000 61.890 5.416 1.036 -99.200 -91.000 PHE 78 1.000 67.323 2.435 0.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sktA16 ALA 1 HA -0.00 0.03 0.19 -0.75 4.34 3.81 1sktA16 ALA 1 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1sktA16 SER 2 H -0.00 0.17 0.12 -0.55 8.46 8.20 1sktA16 SER 2 HA -0.00 0.19 0.59 -0.75 4.49 4.51 1sktA16 SER 2 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 1sktA16 SER 2 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1sktA16 MET 3 H -0.00 0.11 -0.16 -0.55 8.47 7.87 1sktA16 MET 3 HA -0.02 0.08 0.38 -0.75 4.52 4.21 1sktA16 MET 3 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 1sktA16 MET 3 HB3 -0.00 0.04 -0.08 -0.04 2.03 1.95 1sktA16 MET 3 HG2 -0.01 0.02 0.01 -0.04 2.63 2.61 1sktA16 MET 3 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.50 1sktA16 MET 3 HE3 0.00 0.01 -0.04 -0.04 2.10 2.02 1sktA16 THR 4 H -0.00 0.24 -0.37 -0.55 8.28 7.60 1sktA16 THR 4 HA 0.00 -0.01 0.30 -0.75 4.39 3.93 1sktA16 THR 4 HB 0.00 0.03 0.07 -0.04 4.32 4.39 1sktA16 THR 4 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1sktA16 ASP 5 H -0.01 0.35 -0.84 -0.55 8.40 7.35 1sktA16 ASP 5 HA -0.01 0.08 0.59 -0.75 4.63 4.54 1sktA16 ASP 5 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1sktA16 ASP 5 HB3 -0.01 0.19 0.18 -0.04 2.70 3.02 1sktA16 GLN 6 H -0.02 0.31 0.06 -0.55 8.47 8.27 1sktA16 GLN 6 HA -0.03 0.08 0.50 -0.75 4.36 4.16 1sktA16 GLN 6 HB2 -0.03 0.03 0.16 -0.04 2.15 2.26 1sktA16 GLN 6 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.02 1sktA16 GLN 6 HG2 -0.05 0.02 0.02 -0.04 2.40 2.34 1sktA16 GLN 6 HG3 -0.04 0.02 -0.00 -0.04 2.39 2.32 1sktA16 GLN 6 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.88 1sktA16 GLN 6 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1sktA16 GLN 7 H -0.02 0.22 -0.77 -0.55 8.47 7.35 1sktA16 GLN 7 HA -0.04 0.09 0.50 -0.75 4.36 4.16 1sktA16 GLN 7 HB2 -0.01 0.13 0.01 -0.04 2.15 2.23 1sktA16 GLN 7 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 1sktA16 GLN 7 HG2 -0.02 0.12 -0.19 -0.04 2.40 2.27 1sktA16 GLN 7 HG3 -0.00 -0.06 -0.11 -0.04 2.39 2.17 1sktA16 GLN 7 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 1sktA16 GLN 7 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 1sktA16 ALA 8 H -0.00 0.31 0.00 -0.55 8.40 8.17 1sktA16 ALA 8 HA 0.01 0.02 0.36 -0.75 4.34 3.98 1sktA16 ALA 8 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1sktA16 GLU 9 H -0.00 0.24 -0.33 -0.55 8.60 7.96 1sktA16 GLU 9 HA 0.03 0.05 0.40 -0.75 4.29 4.01 1sktA16 GLU 9 HB2 -0.01 0.04 -0.00 -0.04 2.09 2.08 1sktA16 GLU 9 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 1sktA16 GLU 9 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.17 1sktA16 GLU 9 HG3 -0.00 0.08 0.03 -0.04 2.34 2.40 1sktA16 ALA 10 H -0.02 0.17 -0.70 -0.55 8.40 7.30 1sktA16 ALA 10 HA -0.06 -0.00 0.38 -0.75 4.34 3.91 1sktA16 ALA 10 HB3 -0.08 -0.04 0.19 -0.04 1.41 1.45 1sktA16 ARG 11 H 0.01 0.39 -0.35 -0.55 8.46 7.96 1sktA16 ARG 11 HA 0.01 0.06 0.59 -0.75 4.34 4.25 1sktA16 ARG 11 HB2 0.02 0.01 0.16 -0.04 1.90 2.06 1sktA16 ARG 11 HB3 0.04 -0.06 0.02 -0.04 1.80 1.77 1sktA16 ARG 11 HG2 0.01 -0.09 0.01 -0.04 1.67 1.55 1sktA16 ARG 11 HG3 -0.03 -0.04 -0.07 -0.04 1.67 1.49 1sktA16 ARG 11 HD2 -0.00 -0.10 -0.42 -0.04 3.22 2.66 1sktA16 ARG 11 HD3 0.01 0.25 0.23 -0.04 3.22 3.66 1sktA16 ALA 12 H 0.03 0.36 0.09 -0.55 8.40 8.34 1sktA16 ALA 12 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1sktA16 ALA 12 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1sktA16 PHE 13 H 0.16 0.14 -0.98 -0.55 8.34 7.10 1sktA16 PHE 13 HA -0.03 -0.05 0.29 -0.75 4.62 4.08 1sktA16 PHE 13 HB2 -0.03 0.10 0.08 -0.04 3.15 3.26 1sktA16 PHE 13 HB3 -0.05 0.14 -0.06 -0.04 3.06 3.05 1sktA16 PHE 13 HD2 -0.03 0.00 0.00 -0.04 7.28 7.21 1sktA16 PHE 13 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.28 1sktA16 PHE 13 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 1sktA16 LEU 14 H -0.04 0.48 -0.41 -0.55 8.37 7.85 1sktA16 LEU 14 HA -0.42 0.16 0.85 -0.75 4.35 4.18 1sktA16 LEU 14 HB2 -0.15 0.05 0.02 -0.04 1.64 1.52 1sktA16 LEU 14 HB3 -0.25 -0.18 0.16 -0.04 1.64 1.33 1sktA16 LEU 14 HG -0.43 -0.04 -0.47 -0.04 1.64 0.66 1sktA16 LEU 14 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 1sktA16 LEU 14 HD23 -0.37 -0.01 -0.05 -0.04 0.89 0.43 1sktA16 SER 15 H -0.16 0.05 0.17 -0.55 8.46 7.98 1sktA16 SER 15 HA -0.07 0.27 0.72 -0.75 4.49 4.66 1sktA16 SER 15 HB2 -0.10 0.06 0.17 -0.04 3.95 4.03 1sktA16 SER 15 HB3 -0.07 -0.22 0.08 -0.04 3.93 3.69 1sktA16 GLU 16 H -0.04 0.24 0.18 -0.55 8.60 8.43 1sktA16 GLU 16 HA -0.01 0.09 0.37 -0.75 4.29 3.98 1sktA16 GLU 16 HB2 -0.01 0.07 0.14 -0.04 2.09 2.24 1sktA16 GLU 16 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1sktA16 GLU 16 HG2 -0.01 0.00 -0.25 -0.04 2.34 2.04 1sktA16 GLU 16 HG3 -0.01 0.00 0.05 -0.04 2.34 2.35 1sktA16 GLU 17 H -0.04 0.05 -0.34 -0.55 8.60 7.73 1sktA16 GLU 17 HA -0.02 0.11 0.39 -0.75 4.29 4.01 1sktA16 GLU 17 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 1sktA16 GLU 17 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.89 1sktA16 GLU 17 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 1sktA16 GLU 17 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1sktA16 MET 18 H -0.09 0.22 -0.32 -0.55 8.47 7.74 1sktA16 MET 18 HA -0.15 0.11 0.46 -0.75 4.52 4.19 1sktA16 MET 18 HB2 -0.20 -0.00 0.12 -0.04 2.15 2.03 1sktA16 MET 18 HB3 -0.17 0.22 0.20 -0.04 2.03 2.24 1sktA16 MET 18 HG2 -0.69 -0.05 -0.07 -0.04 2.63 1.78 1sktA16 MET 18 HG3 -0.41 0.05 -0.01 -0.04 2.56 2.15 1sktA16 MET 18 HE3 -0.79 -0.02 -0.11 -0.04 2.10 1.14 1sktA16 ILE 19 H -0.06 0.40 -0.10 -0.55 8.25 7.94 1sktA16 ILE 19 HA 0.15 0.01 0.34 -0.75 4.18 3.93 1sktA16 ILE 19 HB 0.03 0.18 0.13 -0.04 1.89 2.19 1sktA16 ILE 19 HG12 0.18 -0.03 -0.01 -0.04 1.49 1.59 1sktA16 ILE 19 HG13 0.07 -0.01 0.02 -0.04 1.21 1.25 1sktA16 ILE 19 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 1sktA16 ILE 19 HD13 0.01 0.06 -0.15 -0.04 0.88 0.75 1sktA16 ALA 20 H 0.00 0.34 -0.48 -0.55 8.40 7.71 1sktA16 ALA 20 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1sktA16 ALA 20 HB3 0.01 0.07 0.07 -0.04 1.41 1.51 1sktA16 GLU 21 H 0.02 0.62 -0.47 -0.55 8.60 8.22 1sktA16 GLU 21 HA 0.13 0.07 0.55 -0.75 4.29 4.28 1sktA16 GLU 21 HB2 0.00 -0.01 0.19 -0.04 2.09 2.24 1sktA16 GLU 21 HB3 -0.11 0.04 0.24 -0.04 1.99 2.13 1sktA16 GLU 21 HG2 0.14 -0.02 0.02 -0.04 2.34 2.44 1sktA16 GLU 21 HG3 0.36 0.01 -0.09 -0.04 2.34 2.58 1sktA16 PHE 22 H 0.25 0.36 0.06 -0.55 8.34 8.45 1sktA16 PHE 22 HA 0.26 0.15 0.49 -0.75 4.62 4.77 1sktA16 PHE 22 HB2 0.28 0.01 0.11 -0.04 3.15 3.51 1sktA16 PHE 22 HB3 0.22 -0.03 -0.01 -0.04 3.06 3.21 1sktA16 PHE 22 HD2 0.01 -0.03 -0.23 -0.04 7.28 6.98 1sktA16 PHE 22 HE2 0.03 0.03 -0.12 -0.04 7.38 7.28 1sktA16 PHE 22 HZ 0.05 0.02 -0.10 -0.04 7.32 7.25 1sktA16 LYS 23 H 0.40 0.83 -0.00 -0.55 8.42 9.09 1sktA16 LYS 23 HA 0.12 -0.02 0.43 -0.75 4.32 4.10 1sktA16 LYS 23 HB2 -0.77 -0.07 0.03 -0.04 1.87 1.02 1sktA16 LYS 23 HB3 -0.05 0.10 0.07 -0.04 1.79 1.86 1sktA16 LYS 23 HG2 -0.25 -0.07 -0.04 -0.04 1.46 1.06 1sktA16 LYS 23 HG3 -0.45 -0.03 -0.07 -0.04 1.46 0.87 1sktA16 LYS 23 HD2 -0.08 -0.02 -0.11 -0.04 1.69 1.44 1sktA16 LYS 23 HD3 -0.02 0.12 -0.46 -0.04 1.68 1.29 1sktA16 LYS 23 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.84 1sktA16 LYS 23 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.73 1sktA16 ALA 24 H 0.16 0.39 -0.33 -0.55 8.40 8.07 1sktA16 ALA 24 HA 0.06 -0.00 0.39 -0.75 4.34 4.03 1sktA16 ALA 24 HB3 0.08 0.03 0.16 -0.04 1.41 1.64 1sktA16 ALA 25 H 0.24 0.35 -0.32 -0.55 8.40 8.11 1sktA16 ALA 25 HA 0.06 0.08 0.53 -0.75 4.34 4.26 1sktA16 ALA 25 HB3 0.19 0.09 0.05 -0.04 1.41 1.70 1sktA16 PHE 26 H 0.45 0.37 -0.35 -0.55 8.34 8.25 1sktA16 PHE 26 HA 0.29 0.01 0.43 -0.75 4.62 4.60 1sktA16 PHE 26 HB2 0.55 0.03 0.09 -0.04 3.15 3.78 1sktA16 PHE 26 HB3 0.41 0.04 0.29 -0.04 3.06 3.75 1sktA16 PHE 26 HD2 -0.16 0.08 -0.14 -0.04 7.28 7.02 1sktA16 PHE 26 HE2 -0.19 -0.07 -0.21 -0.04 7.38 6.87 1sktA16 PHE 26 HZ 0.06 0.02 -0.16 -0.04 7.32 7.20 1sktA16 ASP 27 H 0.22 0.57 -0.30 -0.55 8.40 8.33 1sktA16 ASP 27 HA -0.17 -0.10 0.35 -0.75 4.63 3.96 1sktA16 ASP 27 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.64 1sktA16 ASP 27 HB3 0.11 0.03 0.06 -0.04 2.70 2.86 1sktA16 MET 28 H -0.22 0.35 -1.05 -0.55 8.47 7.00 1sktA16 MET 28 HA -0.38 0.05 0.31 -0.75 4.52 3.74 1sktA16 MET 28 HB2 -1.36 0.13 0.05 -0.04 2.15 0.93 1sktA16 MET 28 HB3 -1.03 -0.08 0.06 -0.04 2.03 0.94 1sktA16 MET 28 HG2 -0.18 0.00 0.04 -0.04 2.63 2.46 1sktA16 MET 28 HG3 -0.14 0.07 0.18 -0.04 2.56 2.63 1sktA16 MET 28 HE3 -0.11 -0.01 -0.03 -0.04 2.10 1.90 1sktA16 PHE 29 H -0.32 0.26 -0.57 -0.55 8.34 7.16 1sktA16 PHE 29 HA -0.11 0.22 0.87 -0.75 4.62 4.85 1sktA16 PHE 29 HB2 -0.25 -0.04 0.01 -0.04 3.15 2.83 1sktA16 PHE 29 HB3 -0.13 -0.04 0.15 -0.04 3.06 2.99 1sktA16 PHE 29 HD2 -0.20 0.11 -0.01 -0.04 7.28 7.15 1sktA16 PHE 29 HE2 -0.05 0.08 -0.05 -0.04 7.38 7.33 1sktA16 PHE 29 HZ -0.03 0.05 -0.17 -0.04 7.32 7.13 1sktA16 ASP 30 H -0.18 0.36 -0.22 -0.55 8.40 7.82 1sktA16 ASP 30 HA -0.07 0.12 0.66 -0.75 4.63 4.58 1sktA16 ASP 30 HB2 -0.02 -0.32 0.08 -0.04 2.71 2.41 1sktA16 ASP 30 HB3 -0.32 0.12 -0.05 -0.04 2.70 2.40 1sktA16 ALA 31 H -0.05 0.29 -0.68 -0.55 8.40 7.43 1sktA16 ALA 31 HA -0.04 0.12 0.34 -0.75 4.34 4.00 1sktA16 ALA 31 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1sktA16 ASP 32 H -0.01 -0.02 -0.35 -0.55 8.40 7.47 1sktA16 ASP 32 HA -0.00 0.25 0.81 -0.75 4.63 4.94 1sktA16 ASP 32 HB2 -0.00 -0.05 -0.00 -0.04 2.71 2.61 1sktA16 ASP 32 HB3 0.00 0.03 0.07 -0.04 2.70 2.77 1sktA16 GLY 33 H -0.00 -0.09 -0.17 -0.55 8.43 7.62 1sktA16 GLY 33 HA2 0.03 0.21 0.76 -0.51 4.01 4.50 1sktA16 GLY 33 HA3 0.03 0.27 0.45 -0.51 4.01 4.25 1sktA16 GLY 34 H 0.02 0.34 0.07 -0.55 8.43 8.31 1sktA16 GLY 34 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 1sktA16 GLY 34 HA3 0.04 0.12 0.35 -0.51 4.01 4.01 1sktA16 GLY 35 H 0.14 -0.09 -0.39 -0.55 8.43 7.54 1sktA16 GLY 35 HA2 0.28 0.01 0.27 -0.51 4.01 4.05 1sktA16 GLY 35 HA3 0.15 0.17 0.52 -0.51 4.01 4.34 1sktA16 ASP 36 H 0.16 0.11 -0.12 -0.55 8.40 8.00 1sktA16 ASP 36 HA 0.45 0.29 1.04 -0.75 4.63 5.66 1sktA16 ASP 36 HB2 0.11 -0.02 -0.26 -0.04 2.71 2.50 1sktA16 ASP 36 HB3 0.15 -0.10 -0.29 -0.04 2.70 2.42 1sktA16 ILE 37 H 0.12 0.24 0.11 -0.55 8.25 8.18 1sktA16 ILE 37 HA -0.06 0.16 0.75 -0.75 4.18 4.28 1sktA16 ILE 37 HB -0.16 0.02 0.00 -0.04 1.89 1.71 1sktA16 ILE 37 HG12 -0.14 -0.03 -0.05 -0.04 1.49 1.23 1sktA16 ILE 37 HG13 -0.18 0.06 -0.49 -0.04 1.21 0.56 1sktA16 ILE 37 HG23 -0.64 -0.00 -0.31 -0.04 0.93 -0.06 1sktA16 ILE 37 HD13 -0.42 0.04 -0.14 -0.04 0.88 0.31 1sktA16 SER 38 H -0.06 0.18 0.15 -0.55 8.46 8.18 1sktA16 SER 38 HA -0.02 0.20 0.48 -0.75 4.49 4.39 1sktA16 SER 38 HB2 -0.05 0.01 0.22 -0.04 3.95 4.09 1sktA16 SER 38 HB3 -0.05 -0.11 0.07 -0.04 3.93 3.80 1sktA16 THR 39 H -0.02 0.64 0.37 -0.55 8.28 8.73 1sktA16 THR 39 HA -0.03 0.03 0.19 -0.75 4.39 3.82 1sktA16 THR 39 HB -0.01 -0.04 -0.14 -0.04 4.32 4.09 1sktA16 THR 39 HG23 0.01 -0.04 -0.52 -0.04 1.22 0.64 1sktA16 LYS 40 H -0.05 0.09 -0.61 -0.55 8.42 7.30 1sktA16 LYS 40 HA -0.05 0.08 0.41 -0.75 4.32 4.01 1sktA16 LYS 40 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.79 1sktA16 LYS 40 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 1sktA16 LYS 40 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1sktA16 LYS 40 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1sktA16 LYS 40 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1sktA16 LYS 40 HD3 -0.03 0.01 0.00 -0.04 1.68 1.63 1sktA16 LYS 40 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1sktA16 LYS 40 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1sktA16 GLU 41 H -0.12 0.98 -0.26 -0.55 8.60 8.66 1sktA16 GLU 41 HA -0.27 0.08 0.57 -0.75 4.29 3.92 1sktA16 GLU 41 HB2 -0.18 -0.05 0.12 -0.04 2.09 1.94 1sktA16 GLU 41 HB3 -0.31 0.02 -0.03 -0.04 1.99 1.63 1sktA16 GLU 41 HG2 -0.38 0.02 0.07 -0.04 2.34 2.00 1sktA16 GLU 41 HG3 -1.19 -0.10 0.14 -0.04 2.34 1.15 1sktA16 LEU 42 H -0.12 0.39 -0.71 -0.55 8.37 7.39 1sktA16 LEU 42 HA -0.15 0.05 0.34 -0.75 4.35 3.84 1sktA16 LEU 42 HB2 -0.04 0.45 0.13 -0.04 1.64 2.14 1sktA16 LEU 42 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.49 1sktA16 LEU 42 HG -0.02 -0.03 -0.05 -0.04 1.64 1.49 1sktA16 LEU 42 HD13 0.03 0.04 -0.07 -0.04 0.93 0.89 1sktA16 LEU 42 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.99 1sktA16 GLY 43 H -0.10 0.24 -0.25 -0.55 8.43 7.77 1sktA16 GLY 43 HA2 -0.03 0.09 0.43 -0.51 4.01 3.99 1sktA16 GLY 43 HA3 -0.06 0.07 0.26 -0.51 4.01 3.78 1sktA16 THR 44 H -0.21 0.10 -0.27 -0.55 8.28 7.35 1sktA16 THR 44 HA -0.08 0.11 0.43 -0.75 4.39 4.10 1sktA16 THR 44 HB -0.70 0.02 0.12 -0.04 4.32 3.72 1sktA16 THR 44 HG23 0.04 0.03 -0.13 -0.04 1.22 1.11 1sktA16 VAL 45 H -0.47 0.45 -0.05 -0.55 8.24 7.62 1sktA16 VAL 45 HA 0.20 0.10 0.23 -0.75 4.13 3.90 1sktA16 VAL 45 HB -0.37 0.09 0.11 -0.04 2.12 1.91 1sktA16 VAL 45 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 1sktA16 VAL 45 HG23 0.18 0.00 -0.02 -0.04 0.95 1.07 1sktA16 MET 46 H 0.01 0.20 -0.86 -0.55 8.47 7.27 1sktA16 MET 46 HA -0.01 0.04 0.46 -0.75 4.52 4.25 1sktA16 MET 46 HB2 0.02 0.16 0.13 -0.04 2.15 2.41 1sktA16 MET 46 HB3 -0.01 -0.08 -0.05 -0.04 2.03 1.85 1sktA16 MET 46 HG2 0.01 -0.05 -0.11 -0.04 2.63 2.44 1sktA16 MET 46 HG3 0.30 -0.03 -0.09 -0.04 2.56 2.70 1sktA16 MET 46 HE3 -0.03 -0.06 -0.08 -0.04 2.10 1.89 1sktA16 ARG 47 H -0.01 0.48 0.03 -0.55 8.46 8.41 1sktA16 ARG 47 HA -0.00 0.17 0.35 -0.75 4.34 4.10 1sktA16 ARG 47 HB2 -0.00 0.09 0.22 -0.04 1.90 2.17 1sktA16 ARG 47 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1sktA16 ARG 47 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 1sktA16 ARG 47 HG3 -0.01 0.01 0.08 -0.04 1.67 1.70 1sktA16 ARG 47 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 1sktA16 ARG 47 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1sktA16 MET 48 H 0.05 0.53 -0.64 -0.55 8.47 7.85 1sktA16 MET 48 HA 0.08 0.03 0.38 -0.75 4.52 4.25 1sktA16 MET 48 HB2 0.17 0.16 -0.08 -0.04 2.15 2.36 1sktA16 MET 48 HB3 0.17 -0.03 -0.04 -0.04 2.03 2.09 1sktA16 MET 48 HG2 0.14 -0.02 -0.05 -0.04 2.63 2.66 1sktA16 MET 48 HG3 0.38 -0.10 -0.17 -0.04 2.56 2.62 1sktA16 MET 48 HE3 0.09 -0.02 -0.02 -0.04 2.10 2.10 1sktA16 LEU 49 H -0.01 0.32 -0.64 -0.55 8.37 7.50 1sktA16 LEU 49 HA 0.09 0.16 0.82 -0.75 4.35 4.67 1sktA16 LEU 49 HB2 -0.29 -0.06 0.12 -0.04 1.64 1.37 1sktA16 LEU 49 HB3 -0.29 -0.09 0.01 -0.04 1.64 1.23 1sktA16 LEU 49 HG -0.07 0.21 -0.00 -0.04 1.64 1.74 1sktA16 LEU 49 HD13 -0.80 -0.06 0.02 -0.04 0.93 0.06 1sktA16 LEU 49 HD23 0.16 0.02 -0.24 -0.04 0.89 0.79 1sktA16 GLY 50 H -0.00 0.14 0.11 -0.55 8.43 8.13 1sktA16 GLY 50 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 1sktA16 GLY 50 HA3 0.07 0.12 0.70 -0.51 4.01 4.39 1sktA16 GLN 51 H -0.03 0.02 0.09 -0.55 8.47 8.01 1sktA16 GLN 51 HA 0.02 0.16 0.47 -0.75 4.36 4.25 1sktA16 GLN 51 HB2 -0.05 -0.01 -0.08 -0.04 2.15 1.98 1sktA16 GLN 51 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1sktA16 GLN 51 HG2 0.02 0.01 -0.13 -0.04 2.40 2.26 1sktA16 GLN 51 HG3 0.02 -0.04 -0.15 -0.04 2.39 2.18 1sktA16 GLN 51 HE21 -0.06 0.04 -0.03 -0.04 6.97 6.89 1sktA16 GLN 51 HE22 -0.86 -0.03 0.01 -0.04 7.69 6.77 1sktA16 ASN 52 H -0.01 0.12 -0.05 -0.55 8.53 8.05 1sktA16 ASN 52 HA -0.00 0.13 0.53 -0.75 4.76 4.66 1sktA16 ASN 52 HB2 0.01 0.20 -0.18 -0.04 2.88 2.87 1sktA16 ASN 52 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 1sktA16 ASN 52 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1sktA16 ASN 52 HD22 0.00 -0.06 -0.03 -0.04 7.74 7.61 1sktA16 PRO 53 HA -0.01 0.06 0.51 -0.51 4.44 4.48 1sktA16 PRO 53 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 1sktA16 PRO 53 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1sktA16 PRO 53 HG2 -0.01 0.00 0.12 -0.04 2.03 2.09 1sktA16 PRO 53 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 1sktA16 PRO 53 HD2 -0.01 0.17 0.07 -0.04 3.68 3.88 1sktA16 PRO 53 HD3 -0.02 0.08 -0.09 -0.04 3.65 3.59 1sktA16 THR 54 H -0.01 0.15 0.23 -0.55 8.28 8.11 1sktA16 THR 54 HA -0.01 0.12 0.39 -0.75 4.39 4.14 1sktA16 THR 54 HB -0.01 0.01 0.12 -0.04 4.32 4.40 1sktA16 THR 54 HG23 -0.01 0.08 0.13 -0.04 1.22 1.38 1sktA16 LYS 55 H -0.01 0.21 0.19 -0.55 8.42 8.25 1sktA16 LYS 55 HA -0.01 0.08 0.36 -0.75 4.32 4.00 1sktA16 LYS 55 HB2 -0.01 0.07 0.18 -0.04 1.87 2.08 1sktA16 LYS 55 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1sktA16 LYS 55 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.30 1sktA16 LYS 55 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.47 1sktA16 LYS 55 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1sktA16 LYS 55 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1sktA16 LYS 55 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1sktA16 LYS 55 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 1sktA16 GLU 56 H -0.01 0.09 -0.26 -0.55 8.60 7.87 1sktA16 GLU 56 HA -0.01 0.06 0.32 -0.75 4.29 3.91 1sktA16 GLU 56 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1sktA16 GLU 56 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 1sktA16 GLU 56 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.32 1sktA16 GLU 56 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1sktA16 GLU 57 H -0.01 0.18 -0.34 -0.55 8.60 7.89 1sktA16 GLU 57 HA -0.01 0.04 0.38 -0.75 4.29 3.94 1sktA16 GLU 57 HB2 -0.01 0.24 0.10 -0.04 2.09 2.38 1sktA16 GLU 57 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1sktA16 GLU 57 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1sktA16 GLU 57 HG3 -0.01 -0.04 0.10 -0.04 2.34 2.34 1sktA16 LEU 58 H -0.01 0.46 -0.14 -0.55 8.37 8.13 1sktA16 LEU 58 HA -0.00 -0.02 0.29 -0.75 4.35 3.87 1sktA16 LEU 58 HB2 -0.01 0.13 0.13 -0.04 1.64 1.85 1sktA16 LEU 58 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1sktA16 LEU 58 HG -0.01 0.18 -0.17 -0.04 1.64 1.59 1sktA16 LEU 58 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 1sktA16 LEU 58 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 1sktA16 ASP 59 H -0.01 0.54 -0.27 -0.55 8.40 8.11 1sktA16 ASP 59 HA -0.01 -0.03 0.43 -0.75 4.63 4.27 1sktA16 ASP 59 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 1sktA16 ASP 59 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1sktA16 ALA 60 H -0.01 0.45 -0.22 -0.55 8.40 8.07 1sktA16 ALA 60 HA -0.00 0.02 0.52 -0.75 4.34 4.12 1sktA16 ALA 60 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 1sktA16 ILE 61 H -0.00 1.03 0.09 -0.55 8.25 8.81 1sktA16 ILE 61 HA 0.00 0.03 0.44 -0.75 4.18 3.90 1sktA16 ILE 61 HB 0.01 0.08 0.05 -0.04 1.89 2.00 1sktA16 ILE 61 HG12 -0.00 0.00 -0.06 -0.04 1.49 1.39 1sktA16 ILE 61 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.14 1sktA16 ILE 61 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1sktA16 ILE 61 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 1sktA16 ILE 62 H 0.00 0.68 -0.08 -0.55 8.25 8.30 1sktA16 ILE 62 HA 0.01 -0.01 0.28 -0.75 4.18 3.70 1sktA16 ILE 62 HB -0.00 0.08 0.19 -0.04 1.89 2.12 1sktA16 ILE 62 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 1sktA16 ILE 62 HG13 -0.00 0.01 0.11 -0.04 1.21 1.29 1sktA16 ILE 62 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1sktA16 ILE 62 HD13 -0.02 -0.04 -0.15 -0.04 0.88 0.63 1sktA16 GLU 63 H -0.00 0.42 -0.11 -0.55 8.60 8.36 1sktA16 GLU 63 HA 0.00 -0.03 0.29 -0.75 4.29 3.80 1sktA16 GLU 63 HB2 -0.00 0.19 0.20 -0.04 2.09 2.44 1sktA16 GLU 63 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 1sktA16 GLU 63 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1sktA16 GLU 63 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1sktA16 GLU 64 H 0.00 0.24 -0.91 -0.55 8.60 7.39 1sktA16 GLU 64 HA 0.00 0.01 0.50 -0.75 4.29 4.05 1sktA16 GLU 64 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 1sktA16 GLU 64 HB3 0.00 0.17 0.32 -0.04 1.99 2.44 1sktA16 GLU 64 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1sktA16 GLU 64 HG3 0.00 -0.08 -0.11 -0.04 2.34 2.11 1sktA16 VAL 65 H 0.01 0.96 0.23 -0.55 8.24 8.90 1sktA16 VAL 65 HA 0.02 0.00 0.50 -0.75 4.13 3.90 1sktA16 VAL 65 HB 0.04 -0.09 0.11 -0.04 2.12 2.13 1sktA16 VAL 65 HG13 0.04 0.02 0.02 -0.04 0.97 1.00 1sktA16 VAL 65 HG23 0.03 0.05 -0.07 -0.04 0.95 0.91 1sktA16 ASP 66 H 0.01 0.45 -0.72 -0.55 8.40 7.59 1sktA16 ASP 66 HA 0.01 -0.03 0.64 -0.75 4.63 4.50 1sktA16 ASP 66 HB2 0.00 -0.05 -0.24 -0.04 2.71 2.38 1sktA16 ASP 66 HB3 0.00 0.09 -0.06 -0.04 2.70 2.69 1sktA16 GLU 67 H 0.01 0.44 -0.16 -0.55 8.60 8.34 1sktA16 GLU 67 HA 0.00 0.04 0.42 -0.75 4.29 4.00 1sktA16 GLU 67 HB2 0.00 0.24 0.28 -0.04 2.09 2.58 1sktA16 GLU 67 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 1sktA16 GLU 67 HG2 0.00 -0.03 0.16 -0.04 2.34 2.43 1sktA16 GLU 67 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 1sktA16 ASP 68 H 0.01 0.12 -0.87 -0.55 8.40 7.11 1sktA16 ASP 68 HA 0.01 0.10 0.39 -0.75 4.63 4.38 1sktA16 ASP 68 HB2 0.02 0.10 0.06 -0.04 2.71 2.84 1sktA16 ASP 68 HB3 0.02 -0.03 0.08 -0.04 2.70 2.72 1sktA16 GLY 69 H 0.01 0.44 -0.47 -0.55 8.43 7.86 1sktA16 GLY 69 HA2 0.01 0.03 0.29 -0.51 4.01 3.82 1sktA16 GLY 69 HA3 0.01 0.15 0.52 -0.51 4.01 4.18 1sktA16 SER 70 H 0.01 0.01 -0.59 -0.55 8.46 7.34 1sktA16 SER 70 HA 0.01 0.18 0.55 -0.75 4.49 4.48 1sktA16 SER 70 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1sktA16 SER 70 HB3 0.02 0.09 -0.02 -0.04 3.93 3.98 1sktA16 GLY 71 H 0.01 0.09 -0.03 -0.55 8.43 7.96 1sktA16 GLY 71 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 1sktA16 GLY 71 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 1sktA16 THR 72 H 0.02 0.02 -0.60 -0.55 8.28 7.16 1sktA16 THR 72 HA 0.01 -0.06 0.90 -0.75 4.39 4.48 1sktA16 THR 72 HB 0.04 -0.00 -0.21 -0.04 4.32 4.10 1sktA16 THR 72 HG23 0.01 0.02 -0.37 -0.04 1.22 0.84 1sktA16 ILE 73 H 0.04 0.55 0.10 -0.55 8.25 8.38 1sktA16 ILE 73 HA 0.07 0.19 0.88 -0.75 4.18 4.57 1sktA16 ILE 73 HB 0.03 -0.00 -0.19 -0.04 1.89 1.69 1sktA16 ILE 73 HG12 0.23 -0.01 -0.15 -0.04 1.49 1.52 1sktA16 ILE 73 HG13 0.16 -0.03 -0.13 -0.04 1.21 1.17 1sktA16 ILE 73 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.77 1sktA16 ILE 73 HD13 0.10 0.02 -0.09 -0.04 0.88 0.86 1sktA16 ASP 74 H 0.10 0.16 0.09 -0.55 8.40 8.19 1sktA16 ASP 74 HA 0.16 0.26 0.69 -0.75 4.63 5.00 1sktA16 ASP 74 HB2 0.08 -0.15 0.13 -0.04 2.71 2.73 1sktA16 ASP 74 HB3 0.09 0.03 0.04 -0.04 2.70 2.83 1sktA16 PHE 75 H 0.13 0.65 0.28 -0.55 8.34 8.85 1sktA16 PHE 75 HA -0.23 0.05 0.28 -0.75 4.62 3.96 1sktA16 PHE 75 HB2 -0.59 0.17 0.19 -0.04 3.15 2.89 1sktA16 PHE 75 HB3 -0.14 -0.07 0.12 -0.04 3.06 2.94 1sktA16 PHE 75 HD2 -0.82 0.00 -0.13 -0.04 7.28 6.29 1sktA16 PHE 75 HE2 0.10 0.06 -0.39 -0.04 7.38 7.11 1sktA16 PHE 75 HZ 0.11 0.00 0.00 -0.04 7.32 7.40 1sktA16 GLU 76 H 0.16 0.11 -0.27 -0.55 8.60 8.05 1sktA16 GLU 76 HA 0.03 0.09 0.33 -0.75 4.29 3.99 1sktA16 GLU 76 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 1sktA16 GLU 76 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 1sktA16 GLU 76 HG2 0.08 0.03 0.01 -0.04 2.34 2.42 1sktA16 GLU 76 HG3 0.11 0.01 0.02 -0.04 2.34 2.45 1sktA16 GLU 77 H 0.04 0.07 -0.08 -0.55 8.60 8.08 1sktA16 GLU 77 HA -0.01 0.04 0.36 -0.75 4.29 3.93 1sktA16 GLU 77 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1sktA16 GLU 77 HB3 0.06 -0.05 0.11 -0.04 1.99 2.07 1sktA16 GLU 77 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 1sktA16 GLU 77 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1sktA16 PHE 78 H 0.08 0.79 -0.41 -0.55 8.34 8.25 1sktA16 PHE 78 HA -0.07 0.00 0.38 -0.75 4.62 4.19 1sktA16 PHE 78 HB2 -0.01 -0.12 -0.28 -0.04 3.15 2.71 1sktA16 PHE 78 HB3 -0.26 0.04 -0.13 -0.04 3.06 2.67 1sktA16 PHE 78 HD2 -0.36 -0.02 -0.09 -0.04 7.28 6.76 1sktA16 PHE 78 HE2 0.05 0.05 -0.13 -0.04 7.38 7.32 1sktA16 PHE 78 HZ 0.01 0.08 -0.30 -0.04 7.32 7.07 1sktA16 LEU 79 H -0.32 0.77 -0.12 -0.55 8.37 8.15 1sktA16 LEU 79 HA -0.64 -0.04 0.36 -0.75 4.35 3.27 1sktA16 LEU 79 HB2 -0.22 0.32 0.19 -0.04 1.64 1.90 1sktA16 LEU 79 HB3 -0.18 0.04 -0.17 -0.04 1.64 1.28 1sktA16 LEU 79 HG -1.16 0.11 0.04 -0.04 1.64 0.58 1sktA16 LEU 79 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1sktA16 LEU 79 HD23 -0.30 -0.02 0.00 -0.04 0.89 0.53 1sktA16 VAL 80 H -0.18 0.31 -0.39 -0.55 8.24 7.44 1sktA16 VAL 80 HA -0.14 0.04 0.44 -0.75 4.13 3.71 1sktA16 VAL 80 HB -0.08 0.03 0.08 -0.04 2.12 2.11 1sktA16 VAL 80 HG13 -0.07 -0.07 -0.04 -0.04 0.97 0.75 1sktA16 VAL 80 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 1sktA16 MET 81 H -0.27 0.43 -0.47 -0.55 8.47 7.61 1sktA16 MET 81 HA -0.11 0.02 0.43 -0.75 4.52 4.11 1sktA16 MET 81 HB2 -0.19 0.26 0.19 -0.04 2.15 2.37 1sktA16 MET 81 HB3 -0.07 -0.04 -0.06 -0.04 2.03 1.83 1sktA16 MET 81 HG2 0.10 -0.04 -0.03 -0.04 2.63 2.63 1sktA16 MET 81 HG3 -0.00 -0.04 0.01 -0.04 2.56 2.48 1sktA16 MET 81 HE3 -0.04 -0.00 -0.09 -0.04 2.10 1.93 1sktA16 MET 82 H -0.45 0.41 -0.21 -0.55 8.47 7.68 1sktA16 MET 82 HA -0.20 0.06 0.57 -0.75 4.52 4.19 1sktA16 MET 82 HB2 -0.16 0.13 0.21 -0.04 2.15 2.28 1sktA16 MET 82 HB3 -0.20 -0.02 0.02 -0.04 2.03 1.79 1sktA16 MET 82 HG2 -0.51 -0.02 -0.10 -0.04 2.63 1.96 1sktA16 MET 82 HG3 -1.49 0.12 -0.07 -0.04 2.56 1.07 1sktA16 MET 82 HE3 -0.57 -0.01 -0.11 -0.04 2.10 1.37 1sktA16 VAL 83 H -0.10 0.73 0.14 -0.55 8.24 8.46 1sktA16 VAL 83 HA 0.12 0.01 0.43 -0.75 4.13 3.95 1sktA16 VAL 83 HB -0.53 -0.00 0.09 -0.04 2.12 1.64 1sktA16 VAL 83 HG13 0.11 -0.03 0.10 -0.04 0.97 1.11 1sktA16 VAL 83 HG23 -0.22 0.00 0.10 -0.04 0.95 0.79 1sktA16 ARG 84 H -0.17 0.48 -0.19 -0.55 8.46 8.04 1sktA16 ARG 84 HA -0.19 0.04 0.37 -0.75 4.34 3.81 1sktA16 ARG 84 HB2 -0.11 0.08 0.10 -0.04 1.90 1.94 1sktA16 ARG 84 HB3 -0.09 -0.07 0.04 -0.04 1.80 1.64 1sktA16 ARG 84 HG2 -0.17 -0.09 0.16 -0.04 1.67 1.52 1sktA16 ARG 84 HG3 -0.11 -0.03 0.06 -0.04 1.67 1.55 1sktA16 ARG 84 HD2 -0.09 -0.05 0.01 -0.04 3.22 3.06 1sktA16 ARG 84 HD3 -0.14 -0.00 0.04 -0.04 3.22 3.07 1sktA16 GLN 85 H -0.08 0.18 -0.73 -0.55 8.47 7.29 1sktA16 GLN 85 HA -0.04 0.09 0.63 -0.75 4.36 4.29 1sktA16 GLN 85 HB2 -0.05 0.11 0.11 -0.04 2.15 2.27 1sktA16 GLN 85 HB3 -0.05 0.10 0.16 -0.04 2.02 2.18 1sktA16 GLN 85 HG2 -0.03 -0.05 -0.06 -0.04 2.40 2.22 1sktA16 GLN 85 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.25 1sktA16 GLN 85 HE21 -0.01 -0.06 0.04 -0.04 6.97 6.89 1sktA16 GLN 85 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1sktA16 MET 86 H 0.01 0.61 0.03 -0.55 8.47 8.58 1sktA16 MET 86 HA 0.08 0.05 0.65 -0.75 4.52 4.55 1sktA16 MET 86 HB2 0.21 0.30 0.13 -0.04 2.15 2.75 1sktA16 MET 86 HB3 0.27 0.00 -0.06 -0.04 2.03 2.21 1sktA16 MET 86 HG2 0.14 -0.01 -0.06 -0.04 2.63 2.66 1sktA16 MET 86 HG3 0.25 -0.02 -0.08 -0.04 2.56 2.67 1sktA16 MET 86 HE3 0.27 0.01 -0.16 -0.04 2.10 2.18 1sktA16 LYS 87 H -0.03 0.86 0.10 -0.55 8.42 8.79 1sktA16 LYS 87 HA 0.26 -0.01 0.32 -0.75 4.32 4.13 1sktA16 LYS 87 HB2 -0.11 -0.04 0.02 -0.04 1.87 1.70 1sktA16 LYS 87 HB3 -0.54 -0.02 0.10 -0.04 1.79 1.28 1sktA16 LYS 87 HG2 -0.24 -0.11 0.10 -0.04 1.46 1.17 1sktA16 LYS 87 HG3 -0.09 -0.24 -0.21 -0.04 1.46 0.88 1sktA16 LYS 87 HD2 -0.07 0.10 -0.01 -0.04 1.69 1.66 1sktA16 LYS 87 HD3 -0.05 0.02 -0.38 -0.04 1.68 1.23 1sktA16 LYS 87 HE2 -0.14 -0.01 -0.05 -0.04 2.99 2.75 1sktA16 LYS 87 HE3 -0.13 -0.05 -0.01 -0.04 2.99 2.75 1sktA16 GLU 88 H 0.01 -0.02 -1.03 -0.55 8.60 7.01 1sktA16 GLU 88 HA 0.02 0.13 0.67 -0.75 4.29 4.36 1sktA16 GLU 88 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.06 1sktA16 GLU 88 HB3 0.00 -0.00 -0.07 -0.04 1.99 1.88 1sktA16 GLU 88 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1sktA16 GLU 88 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.17 1sktA16 ASP 89 H 0.03 0.08 -0.00 -0.55 8.40 7.96 1sktA16 ASP 89 HA 0.03 0.03 0.52 -0.75 4.63 4.46 1sktA16 ASP 89 HB2 0.03 0.07 0.22 -0.04 2.71 2.99 1sktA16 ASP 89 HB3 0.06 -0.09 0.12 -0.04 2.70 2.74 1sktA16 ALA 90 H 0.08 0.97 -0.02 -0.55 8.40 8.89 1sktA16 ALA 90 HA 0.07 0.01 0.16 -0.75 4.34 3.82 1sktA16 ALA 90 HB3 0.11 0.01 -0.06 -0.04 1.41 1.43