============================================================================= 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 58.380 7.088 -7.663 -99.200 -91.000 PHE 22 1.000 59.565 -1.284 -1.543 -99.200 -91.000 PHE 26 1.000 64.693 -2.207 8.151 -99.200 -91.000 PHE 29 1.000 65.437 -9.021 3.743 -99.200 -91.000 PHE 75 1.000 60.648 0.880 6.199 -99.200 -91.000 PHE 78 1.000 65.891 -2.104 2.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smgA6 ALA 1 HA 0.00 -0.16 0.20 -0.75 4.34 3.63 1smgA6 ALA 1 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 1smgA6 SER 2 H 0.00 -0.16 0.08 -0.55 8.46 7.84 1smgA6 SER 2 HA 0.01 0.11 0.45 -0.75 4.49 4.30 1smgA6 SER 2 HB2 0.00 -0.01 -0.39 -0.04 3.95 3.51 1smgA6 SER 2 HB3 0.01 -0.02 -0.10 -0.04 3.93 3.77 1smgA6 MET 3 H 0.00 0.08 0.09 -0.55 8.47 8.10 1smgA6 MET 3 HA 0.01 0.15 0.60 -0.75 4.52 4.53 1smgA6 MET 3 HB2 0.00 -0.04 0.18 -0.04 2.15 2.25 1smgA6 MET 3 HB3 0.01 0.11 -0.19 -0.04 2.03 1.91 1smgA6 MET 3 HG2 0.00 0.07 -0.19 -0.04 2.63 2.47 1smgA6 MET 3 HG3 -0.00 -0.02 -0.07 -0.04 2.56 2.43 1smgA6 MET 3 HE3 0.00 0.01 -0.13 -0.04 2.10 1.94 1smgA6 THR 4 H 0.00 -0.01 0.08 -0.55 8.28 7.80 1smgA6 THR 4 HA -0.00 0.07 0.45 -0.75 4.39 4.15 1smgA6 THR 4 HB -0.01 -0.16 0.10 -0.04 4.32 4.21 1smgA6 THR 4 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 1smgA6 ASP 5 H -0.00 0.22 0.18 -0.55 8.40 8.25 1smgA6 ASP 5 HA -0.00 0.12 0.45 -0.75 4.63 4.45 1smgA6 ASP 5 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 1smgA6 ASP 5 HB3 -0.00 0.06 0.06 -0.04 2.70 2.77 1smgA6 GLN 6 H -0.01 0.06 -0.17 -0.55 8.47 7.80 1smgA6 GLN 6 HA -0.01 0.09 0.41 -0.75 4.36 4.10 1smgA6 GLN 6 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 1smgA6 GLN 6 HB3 -0.02 0.06 -0.04 -0.04 2.02 1.98 1smgA6 GLN 6 HG2 -0.02 0.05 0.06 -0.04 2.40 2.45 1smgA6 GLN 6 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.35 1smgA6 GLN 6 HE21 -0.03 -0.04 0.03 -0.04 6.97 6.89 1smgA6 GLN 6 HE22 -0.02 0.28 0.12 -0.04 7.69 8.02 1smgA6 GLN 7 H -0.01 0.28 -0.34 -0.55 8.47 7.86 1smgA6 GLN 7 HA -0.03 0.04 0.52 -0.75 4.36 4.14 1smgA6 GLN 7 HB2 -0.01 0.18 0.10 -0.04 2.15 2.38 1smgA6 GLN 7 HB3 -0.02 -0.08 0.10 -0.04 2.02 1.98 1smgA6 GLN 7 HG2 -0.01 -0.06 0.15 -0.04 2.40 2.44 1smgA6 GLN 7 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.36 1smgA6 GLN 7 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 1smgA6 GLN 7 HE22 -0.02 0.01 -0.23 -0.04 7.69 7.40 1smgA6 ALA 8 H -0.00 0.20 -0.27 -0.55 8.40 7.78 1smgA6 ALA 8 HA 0.00 0.08 0.42 -0.75 4.34 4.08 1smgA6 ALA 8 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1smgA6 GLU 9 H 0.00 0.39 -0.24 -0.55 8.60 8.21 1smgA6 GLU 9 HA 0.03 0.14 0.62 -0.75 4.29 4.32 1smgA6 GLU 9 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 1smgA6 GLU 9 HB3 0.00 0.03 0.00 -0.04 1.99 1.99 1smgA6 GLU 9 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1smgA6 GLU 9 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1smgA6 ALA 10 H 0.00 0.46 0.07 -0.55 8.40 8.38 1smgA6 ALA 10 HA 0.06 0.03 0.36 -0.75 4.34 4.03 1smgA6 ALA 10 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 1smgA6 ARG 11 H 0.00 0.35 -0.27 -0.55 8.46 7.99 1smgA6 ARG 11 HA 0.00 -0.02 0.42 -0.75 4.34 3.98 1smgA6 ARG 11 HB2 -0.02 0.18 0.16 -0.04 1.90 2.19 1smgA6 ARG 11 HB3 -0.00 0.04 -0.07 -0.04 1.80 1.73 1smgA6 ARG 11 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1smgA6 ARG 11 HG3 -0.04 -0.08 0.02 -0.04 1.67 1.53 1smgA6 ARG 11 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.07 1smgA6 ARG 11 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 1smgA6 ALA 12 H 0.04 0.11 -0.74 -0.55 8.40 7.26 1smgA6 ALA 12 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 1smgA6 ALA 12 HB3 0.05 -0.02 0.21 -0.04 1.41 1.60 1smgA6 PHE 13 H 0.17 0.44 -0.22 -0.55 8.34 8.18 1smgA6 PHE 13 HA 0.01 0.06 0.60 -0.75 4.62 4.54 1smgA6 PHE 13 HB2 0.00 -0.05 0.05 -0.04 3.15 3.11 1smgA6 PHE 13 HB3 0.00 0.08 0.09 -0.04 3.06 3.19 1smgA6 PHE 13 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1smgA6 PHE 13 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 1smgA6 PHE 13 HZ 0.03 0.00 -0.01 -0.04 7.32 7.29 1smgA6 LEU 14 H 0.04 0.21 -0.34 -0.55 8.37 7.74 1smgA6 LEU 14 HA -0.21 0.03 0.70 -0.75 4.35 4.11 1smgA6 LEU 14 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1smgA6 LEU 14 HB3 0.06 -0.10 -0.02 -0.04 1.64 1.55 1smgA6 LEU 14 HG 0.14 0.21 0.02 -0.04 1.64 1.97 1smgA6 LEU 14 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1smgA6 LEU 14 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.95 1smgA6 SER 15 H -0.10 0.06 0.17 -0.55 8.46 8.04 1smgA6 SER 15 HA -0.05 0.31 0.78 -0.75 4.49 4.77 1smgA6 SER 15 HB2 -0.06 -0.27 0.08 -0.04 3.95 3.66 1smgA6 SER 15 HB3 -0.06 0.05 0.14 -0.04 3.93 4.02 1smgA6 GLU 16 H -0.02 0.25 0.18 -0.55 8.60 8.47 1smgA6 GLU 16 HA 0.02 0.11 0.38 -0.75 4.29 4.05 1smgA6 GLU 16 HB2 -0.00 0.03 0.19 -0.04 2.09 2.26 1smgA6 GLU 16 HB3 0.00 0.03 -0.03 -0.04 1.99 1.96 1smgA6 GLU 16 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1smgA6 GLU 16 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1smgA6 GLU 17 H -0.02 0.10 -0.20 -0.55 8.60 7.93 1smgA6 GLU 17 HA -0.02 0.11 0.47 -0.75 4.29 4.09 1smgA6 GLU 17 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1smgA6 GLU 17 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.91 1smgA6 GLU 17 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1smgA6 GLU 17 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 1smgA6 MET 18 H -0.04 0.10 -0.30 -0.55 8.47 7.69 1smgA6 MET 18 HA -0.17 0.11 0.52 -0.75 4.52 4.23 1smgA6 MET 18 HB2 -0.03 -0.02 0.19 -0.04 2.15 2.25 1smgA6 MET 18 HB3 -0.03 0.05 0.11 -0.04 2.03 2.11 1smgA6 MET 18 HG2 -0.08 -0.05 -0.01 -0.04 2.63 2.45 1smgA6 MET 18 HG3 -0.09 -0.01 0.10 -0.04 2.56 2.52 1smgA6 MET 18 HE3 0.03 -0.00 0.04 -0.04 2.10 2.13 1smgA6 ILE 19 H 0.02 0.37 -0.37 -0.55 8.25 7.72 1smgA6 ILE 19 HA 0.28 0.06 0.60 -0.75 4.18 4.37 1smgA6 ILE 19 HB 0.09 0.11 0.11 -0.04 1.89 2.16 1smgA6 ILE 19 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.38 1smgA6 ILE 19 HG13 0.12 -0.05 -0.15 -0.04 1.21 1.08 1smgA6 ILE 19 HG23 0.27 -0.02 -0.07 -0.04 0.93 1.07 1smgA6 ILE 19 HD13 0.02 -0.02 -0.35 -0.04 0.88 0.50 1smgA6 ALA 20 H 0.03 0.34 -0.23 -0.55 8.40 7.99 1smgA6 ALA 20 HA 0.04 0.04 0.44 -0.75 4.34 4.11 1smgA6 ALA 20 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1smgA6 GLU 21 H -0.08 0.21 -0.46 -0.55 8.60 7.73 1smgA6 GLU 21 HA -0.05 0.11 0.53 -0.75 4.29 4.12 1smgA6 GLU 21 HB2 -0.14 0.02 0.08 -0.04 2.09 2.01 1smgA6 GLU 21 HB3 -0.32 0.08 0.15 -0.04 1.99 1.87 1smgA6 GLU 21 HG2 -0.29 0.04 -0.01 -0.04 2.34 2.04 1smgA6 GLU 21 HG3 -0.41 0.01 -0.34 -0.04 2.34 1.55 1smgA6 PHE 22 H -0.19 0.37 -0.05 -0.55 8.34 7.91 1smgA6 PHE 22 HA 0.17 0.05 0.35 -0.75 4.62 4.44 1smgA6 PHE 22 HB2 0.19 0.06 0.14 -0.04 3.15 3.50 1smgA6 PHE 22 HB3 0.24 -0.07 -0.00 -0.04 3.06 3.18 1smgA6 PHE 22 HD2 0.12 -0.04 0.01 -0.04 7.28 7.33 1smgA6 PHE 22 HE2 0.08 0.02 -0.00 -0.04 7.38 7.44 1smgA6 PHE 22 HZ 0.08 0.04 -0.00 -0.04 7.32 7.39 1smgA6 LYS 23 H 0.29 0.41 -0.56 -0.55 8.42 8.01 1smgA6 LYS 23 HA -0.27 -0.07 0.37 -0.75 4.32 3.59 1smgA6 LYS 23 HB2 -0.28 0.06 0.10 -0.04 1.87 1.71 1smgA6 LYS 23 HB3 -0.07 0.20 0.06 -0.04 1.79 1.93 1smgA6 LYS 23 HG2 -0.32 0.01 -0.01 -0.04 1.46 1.10 1smgA6 LYS 23 HG3 -0.21 0.01 -0.22 -0.04 1.46 1.00 1smgA6 LYS 23 HD2 -0.41 -0.15 0.13 -0.04 1.69 1.21 1smgA6 LYS 23 HD3 -2.02 -0.01 0.06 -0.04 1.68 -0.33 1smgA6 LYS 23 HE2 -0.49 0.04 0.00 -0.04 2.99 2.50 1smgA6 LYS 23 HE3 -0.24 0.03 -0.00 -0.04 2.99 2.74 1smgA6 ALA 24 H 0.03 0.42 -0.38 -0.55 8.40 7.93 1smgA6 ALA 24 HA -0.06 -0.00 0.35 -0.75 4.34 3.87 1smgA6 ALA 24 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1smgA6 ALA 25 H 0.10 0.33 -0.26 -0.55 8.40 8.02 1smgA6 ALA 25 HA -0.23 0.06 0.42 -0.75 4.34 3.84 1smgA6 ALA 25 HB3 0.40 0.01 0.01 -0.04 1.41 1.79 1smgA6 PHE 26 H 0.11 0.46 -0.25 -0.55 8.34 8.11 1smgA6 PHE 26 HA -0.17 -0.03 0.28 -0.75 4.62 3.95 1smgA6 PHE 26 HB2 -0.20 0.06 0.10 -0.04 3.15 3.07 1smgA6 PHE 26 HB3 -0.30 0.07 0.18 -0.04 3.06 2.97 1smgA6 PHE 26 HD2 -0.62 0.06 -0.12 -0.04 7.28 6.56 1smgA6 PHE 26 HE2 0.15 0.02 -0.28 -0.04 7.38 7.22 1smgA6 PHE 26 HZ 0.13 0.17 -0.14 -0.04 7.32 7.44 1smgA6 ASP 27 H -0.03 0.49 -0.05 -0.55 8.40 8.27 1smgA6 ASP 27 HA -0.20 -0.07 0.31 -0.75 4.63 3.91 1smgA6 ASP 27 HB2 -0.11 0.15 0.04 -0.04 2.71 2.74 1smgA6 ASP 27 HB3 -0.11 0.00 0.04 -0.04 2.70 2.60 1smgA6 MET 28 H -0.38 0.17 -1.17 -0.55 8.47 6.55 1smgA6 MET 28 HA -0.30 0.03 0.43 -0.75 4.52 3.92 1smgA6 MET 28 HB2 -0.70 0.07 0.26 -0.04 2.15 1.74 1smgA6 MET 28 HB3 -1.46 -0.07 0.01 -0.04 2.03 0.47 1smgA6 MET 28 HG2 -0.24 -0.02 0.03 -0.04 2.63 2.36 1smgA6 MET 28 HG3 -0.24 0.00 -0.02 -0.04 2.56 2.26 1smgA6 MET 28 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.98 1smgA6 PHE 29 H -0.85 0.56 0.02 -0.55 8.34 7.52 1smgA6 PHE 29 HA -0.05 0.16 0.73 -0.75 4.62 4.71 1smgA6 PHE 29 HB2 -0.05 -0.06 0.07 -0.04 3.15 3.07 1smgA6 PHE 29 HB3 -0.00 -0.07 0.13 -0.04 3.06 3.08 1smgA6 PHE 29 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.14 1smgA6 PHE 29 HE2 0.10 -0.05 -0.17 -0.04 7.38 7.22 1smgA6 PHE 29 HZ 0.10 0.04 -0.01 -0.04 7.32 7.42 1smgA6 ASP 30 H -0.21 0.39 -0.87 -0.55 8.40 7.17 1smgA6 ASP 30 HA -0.18 0.01 0.53 -0.75 4.63 4.23 1smgA6 ASP 30 HB2 -0.20 -0.24 0.10 -0.04 2.71 2.34 1smgA6 ASP 30 HB3 -0.41 0.10 -0.09 -0.04 2.70 2.26 1smgA6 ALA 31 H -0.02 0.33 -0.75 -0.55 8.40 7.41 1smgA6 ALA 31 HA -0.03 0.11 0.27 -0.75 4.34 3.94 1smgA6 ALA 31 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1smgA6 ASP 32 H -0.03 -0.05 -0.61 -0.55 8.40 7.16 1smgA6 ASP 32 HA -0.01 0.13 0.51 -0.75 4.63 4.51 1smgA6 ASP 32 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 1smgA6 ASP 32 HB3 -0.00 -0.22 0.07 -0.04 2.70 2.51 1smgA6 GLY 33 H -0.04 0.02 -0.00 -0.55 8.43 7.86 1smgA6 GLY 33 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 1smgA6 GLY 33 HA3 -0.01 0.24 0.67 -0.51 4.01 4.40 1smgA6 GLY 34 H 0.00 0.04 -0.14 -0.55 8.43 7.78 1smgA6 GLY 34 HA2 0.03 0.25 0.69 -0.51 4.01 4.47 1smgA6 GLY 34 HA3 0.03 0.04 0.27 -0.51 4.01 3.84 1smgA6 GLY 35 H 0.04 0.07 -0.46 -0.55 8.43 7.53 1smgA6 GLY 35 HA2 0.22 0.01 0.25 -0.51 4.01 3.97 1smgA6 GLY 35 HA3 0.15 0.12 0.44 -0.51 4.01 4.20 1smgA6 ASP 36 H 0.05 -0.01 -0.26 -0.55 8.40 7.64 1smgA6 ASP 36 HA 0.44 0.10 0.66 -0.75 4.63 5.09 1smgA6 ASP 36 HB2 0.16 -0.02 -0.28 -0.04 2.71 2.53 1smgA6 ASP 36 HB3 0.19 0.08 -0.34 -0.04 2.70 2.59 1smgA6 ILE 37 H 0.16 0.37 0.19 -0.55 8.25 8.41 1smgA6 ILE 37 HA 0.00 0.13 1.01 -0.75 4.18 4.57 1smgA6 ILE 37 HB -0.02 0.37 0.10 -0.04 1.89 2.29 1smgA6 ILE 37 HG12 0.07 0.06 -0.15 -0.04 1.49 1.42 1smgA6 ILE 37 HG13 0.13 -0.01 -0.04 -0.04 1.21 1.26 1smgA6 ILE 37 HG23 -0.22 -0.02 -0.14 -0.04 0.93 0.51 1smgA6 ILE 37 HD13 0.25 -0.01 -0.24 -0.04 0.88 0.84 1smgA6 SER 38 H 0.03 0.16 0.20 -0.55 8.46 8.31 1smgA6 SER 38 HA 0.04 0.14 0.49 -0.75 4.49 4.40 1smgA6 SER 38 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1smgA6 SER 38 HB3 0.02 0.04 0.16 -0.04 3.93 4.10 1smgA6 THR 39 H 0.02 0.26 0.15 -0.55 8.28 8.16 1smgA6 THR 39 HA -0.01 0.10 0.43 -0.75 4.39 4.15 1smgA6 THR 39 HB -0.04 0.05 0.07 -0.04 4.32 4.36 1smgA6 THR 39 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1smgA6 LYS 40 H -0.00 0.07 -0.35 -0.55 8.42 7.59 1smgA6 LYS 40 HA -0.02 0.09 0.32 -0.75 4.32 3.95 1smgA6 LYS 40 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 1smgA6 LYS 40 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1smgA6 LYS 40 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1smgA6 LYS 40 HG3 -0.00 -0.10 -0.12 -0.04 1.46 1.20 1smgA6 LYS 40 HD2 0.00 0.02 -0.18 -0.04 1.69 1.48 1smgA6 LYS 40 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1smgA6 LYS 40 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1smgA6 LYS 40 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1smgA6 ALA 41 H -0.02 0.32 -0.62 -0.55 8.40 7.54 1smgA6 ALA 41 HA -0.06 0.13 0.67 -0.75 4.34 4.33 1smgA6 ALA 41 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1smgA6 LEU 42 H -0.06 0.20 -0.14 -0.55 8.37 7.83 1smgA6 LEU 42 HA -0.14 -0.02 0.28 -0.75 4.35 3.71 1smgA6 LEU 42 HB2 -0.10 0.22 0.19 -0.04 1.64 1.91 1smgA6 LEU 42 HB3 -0.16 0.02 -0.08 -0.04 1.64 1.39 1smgA6 LEU 42 HG -0.28 0.01 -0.01 -0.04 1.64 1.32 1smgA6 LEU 42 HD13 -0.53 -0.00 -0.01 -0.04 0.93 0.34 1smgA6 LEU 42 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1smgA6 GLY 43 H -0.09 0.16 -0.96 -0.55 8.43 6.99 1smgA6 GLY 43 HA2 -0.07 0.04 0.35 -0.51 4.01 3.82 1smgA6 GLY 43 HA3 -0.06 0.04 0.23 -0.51 4.01 3.71 1smgA6 THR 44 H -0.10 0.24 0.02 -0.55 8.28 7.89 1smgA6 THR 44 HA -0.04 0.06 0.45 -0.75 4.39 4.11 1smgA6 THR 44 HB -0.12 0.02 0.16 -0.04 4.32 4.34 1smgA6 THR 44 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.11 1smgA6 VAL 45 H -0.37 0.45 -0.17 -0.55 8.24 7.60 1smgA6 VAL 45 HA -0.39 0.02 0.29 -0.75 4.13 3.29 1smgA6 VAL 45 HB -0.21 0.05 0.04 -0.04 2.12 1.96 1smgA6 VAL 45 HG13 0.41 -0.01 -0.15 -0.04 0.97 1.18 1smgA6 VAL 45 HG23 -1.92 0.03 -0.17 -0.04 0.95 -1.15 1smgA6 MET 46 H -0.09 0.52 -0.24 -0.55 8.47 8.11 1smgA6 MET 46 HA 0.04 -0.09 0.36 -0.75 4.52 4.08 1smgA6 MET 46 HB2 -0.05 0.17 0.19 -0.04 2.15 2.41 1smgA6 MET 46 HB3 -0.01 0.26 0.01 -0.04 2.03 2.25 1smgA6 MET 46 HG2 -0.05 -0.10 0.01 -0.04 2.63 2.45 1smgA6 MET 46 HG3 -0.10 0.02 0.00 -0.04 2.56 2.44 1smgA6 MET 46 HE3 -0.10 -0.01 -0.13 -0.04 2.10 1.82 1smgA6 ARG 47 H -0.01 0.31 -0.12 -0.55 8.46 8.09 1smgA6 ARG 47 HA 0.03 0.07 0.24 -0.75 4.34 3.92 1smgA6 ARG 47 HB2 0.02 0.13 0.14 -0.04 1.90 2.15 1smgA6 ARG 47 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 1smgA6 ARG 47 HG2 0.00 0.02 0.11 -0.04 1.67 1.76 1smgA6 ARG 47 HG3 -0.01 0.19 0.15 -0.04 1.67 1.97 1smgA6 ARG 47 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 1smgA6 ARG 47 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1smgA6 MET 48 H 0.07 0.43 -0.46 -0.55 8.47 7.97 1smgA6 MET 48 HA 0.10 0.01 0.46 -0.75 4.52 4.34 1smgA6 MET 48 HB2 0.21 0.08 0.16 -0.04 2.15 2.56 1smgA6 MET 48 HB3 0.24 -0.06 -0.04 -0.04 2.03 2.14 1smgA6 MET 48 HG2 0.14 -0.03 0.01 -0.04 2.63 2.71 1smgA6 MET 48 HG3 0.12 -0.01 -0.00 -0.04 2.56 2.63 1smgA6 MET 48 HE3 0.16 -0.02 -0.13 -0.04 2.10 2.08 1smgA6 LEU 49 H 0.15 0.51 0.05 -0.55 8.37 8.54 1smgA6 LEU 49 HA 0.22 -0.02 0.44 -0.75 4.35 4.24 1smgA6 LEU 49 HB2 0.17 -0.03 0.09 -0.04 1.64 1.83 1smgA6 LEU 49 HB3 0.40 -0.08 0.09 -0.04 1.64 2.01 1smgA6 LEU 49 HG 0.20 0.31 -0.03 -0.04 1.64 2.08 1smgA6 LEU 49 HD13 0.25 -0.05 -0.08 -0.04 0.93 1.01 1smgA6 LEU 49 HD23 0.40 -0.05 -0.10 -0.04 0.89 1.09 1smgA6 GLY 50 H 0.09 0.46 -0.48 -0.55 8.43 7.96 1smgA6 GLY 50 HA2 0.06 0.04 0.22 -0.51 4.01 3.82 1smgA6 GLY 50 HA3 0.08 0.13 0.83 -0.51 4.01 4.54 1smgA6 GLN 51 H 0.07 0.18 -0.13 -0.55 8.47 8.05 1smgA6 GLN 51 HA 0.03 0.12 0.65 -0.75 4.36 4.41 1smgA6 GLN 51 HB2 0.04 -0.03 0.02 -0.04 2.15 2.14 1smgA6 GLN 51 HB3 0.00 -0.05 -0.10 -0.04 2.02 1.84 1smgA6 GLN 51 HG2 0.00 -0.01 -0.09 -0.04 2.40 2.26 1smgA6 GLN 51 HG3 0.02 0.05 -0.03 -0.04 2.39 2.40 1smgA6 GLN 51 HE21 0.02 0.09 -0.19 -0.04 6.97 6.85 1smgA6 GLN 51 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.60 1smgA6 ASN 52 H 0.01 0.18 -0.00 -0.55 8.53 8.18 1smgA6 ASN 52 HA 0.00 0.17 0.83 -0.75 4.76 5.01 1smgA6 ASN 52 HB2 0.01 -0.00 0.13 -0.04 2.88 2.98 1smgA6 ASN 52 HB3 0.01 -0.04 0.12 -0.04 2.79 2.83 1smgA6 ASN 52 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 1smgA6 ASN 52 HD22 0.03 0.05 -0.12 -0.04 7.74 7.66 1smgA6 PRO 53 HA -0.01 0.13 0.43 -0.51 4.44 4.49 1smgA6 PRO 53 HB2 -0.03 -0.02 -0.05 -0.04 2.28 2.14 1smgA6 PRO 53 HB3 -0.02 0.10 0.02 -0.04 2.02 2.07 1smgA6 PRO 53 HG2 -0.03 -0.02 -0.16 -0.04 2.03 1.78 1smgA6 PRO 53 HG3 -0.03 0.07 -0.11 -0.04 2.03 1.91 1smgA6 PRO 53 HD2 -0.02 0.15 -0.05 -0.04 3.68 3.72 1smgA6 PRO 53 HD3 -0.01 0.05 -0.68 -0.04 3.65 2.97 1smgA6 THR 54 H -0.02 0.14 0.12 -0.55 8.28 7.97 1smgA6 THR 54 HA -0.01 0.18 0.63 -0.75 4.39 4.43 1smgA6 THR 54 HB -0.01 -0.17 0.05 -0.04 4.32 4.15 1smgA6 THR 54 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1smgA6 LYS 55 H -0.01 0.27 0.17 -0.55 8.42 8.29 1smgA6 LYS 55 HA -0.03 0.09 0.32 -0.75 4.32 3.94 1smgA6 LYS 55 HB2 -0.01 0.02 0.17 -0.04 1.87 2.00 1smgA6 LYS 55 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 1smgA6 LYS 55 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.41 1smgA6 LYS 55 HG3 -0.02 0.09 0.05 -0.04 1.46 1.53 1smgA6 LYS 55 HD2 -0.01 0.03 0.03 -0.04 1.69 1.69 1smgA6 LYS 55 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1smgA6 LYS 55 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1smgA6 LYS 55 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.97 1smgA6 GLU 56 H -0.01 0.09 -0.30 -0.55 8.60 7.82 1smgA6 GLU 56 HA -0.02 0.07 0.36 -0.75 4.29 3.95 1smgA6 GLU 56 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.05 1smgA6 GLU 56 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 1smgA6 GLU 56 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 1smgA6 GLU 56 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1smgA6 GLU 57 H -0.02 0.14 -0.17 -0.55 8.60 8.00 1smgA6 GLU 57 HA -0.02 0.05 0.43 -0.75 4.29 3.99 1smgA6 GLU 57 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1smgA6 GLU 57 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 1smgA6 GLU 57 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1smgA6 GLU 57 HG3 -0.02 -0.06 -0.00 -0.04 2.34 2.22 1smgA6 LEU 58 H -0.03 0.34 -0.53 -0.55 8.37 7.60 1smgA6 LEU 58 HA -0.05 0.05 0.33 -0.75 4.35 3.93 1smgA6 LEU 58 HB2 -0.04 0.04 -0.04 -0.04 1.64 1.56 1smgA6 LEU 58 HB3 -0.04 0.06 0.12 -0.04 1.64 1.74 1smgA6 LEU 58 HG -0.06 -0.07 -0.08 -0.04 1.64 1.38 1smgA6 LEU 58 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.70 1smgA6 LEU 58 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.65 1smgA6 ASP 59 H -0.03 0.59 -0.05 -0.55 8.40 8.37 1smgA6 ASP 59 HA -0.03 -0.02 0.37 -0.75 4.63 4.20 1smgA6 ASP 59 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 1smgA6 ASP 59 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 1smgA6 ALA 60 H -0.02 0.33 -0.29 -0.55 8.40 7.87 1smgA6 ALA 60 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1smgA6 ALA 60 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1smgA6 ILE 61 H -0.04 0.39 -0.51 -0.55 8.25 7.54 1smgA6 ILE 61 HA -0.04 0.04 0.51 -0.75 4.18 3.93 1smgA6 ILE 61 HB -0.06 0.15 0.20 -0.04 1.89 2.14 1smgA6 ILE 61 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.36 1smgA6 ILE 61 HG13 -0.04 0.27 0.01 -0.04 1.21 1.41 1smgA6 ILE 61 HG23 -0.08 -0.03 -0.06 -0.04 0.93 0.71 1smgA6 ILE 61 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.64 1smgA6 ILE 62 H -0.04 0.53 -0.14 -0.55 8.25 8.04 1smgA6 ILE 62 HA -0.05 -0.01 0.39 -0.75 4.18 3.75 1smgA6 ILE 62 HB -0.03 0.23 0.17 -0.04 1.89 2.22 1smgA6 ILE 62 HG12 -0.05 -0.11 -0.02 -0.04 1.49 1.27 1smgA6 ILE 62 HG13 -0.05 0.20 0.00 -0.04 1.21 1.31 1smgA6 ILE 62 HG23 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1smgA6 ILE 62 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 1smgA6 GLU 63 H -0.03 0.40 -0.25 -0.55 8.60 8.17 1smgA6 GLU 63 HA -0.02 0.01 0.43 -0.75 4.29 3.96 1smgA6 GLU 63 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1smgA6 GLU 63 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 1smgA6 GLU 63 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1smgA6 GLU 63 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1smgA6 GLU 64 H -0.03 0.31 -0.33 -0.55 8.60 8.00 1smgA6 GLU 64 HA -0.02 0.05 0.40 -0.75 4.29 3.96 1smgA6 GLU 64 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 1smgA6 GLU 64 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 1smgA6 GLU 64 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.23 1smgA6 GLU 64 HG3 -0.03 0.19 0.08 -0.04 2.34 2.54 1smgA6 VAL 65 H -0.04 0.36 -0.42 -0.55 8.24 7.59 1smgA6 VAL 65 HA -0.04 0.06 0.61 -0.75 4.13 4.01 1smgA6 VAL 65 HB -0.06 0.03 0.12 -0.04 2.12 2.17 1smgA6 VAL 65 HG13 -0.07 -0.05 0.09 -0.04 0.97 0.89 1smgA6 VAL 65 HG23 -0.09 -0.04 -0.05 -0.04 0.95 0.73 1smgA6 ASP 66 H -0.02 0.48 -0.23 -0.55 8.40 8.08 1smgA6 ASP 66 HA 0.00 0.04 0.71 -0.75 4.63 4.63 1smgA6 ASP 66 HB2 -0.01 0.32 0.24 -0.04 2.71 3.22 1smgA6 ASP 66 HB3 0.00 -0.17 0.34 -0.04 2.70 2.82 1smgA6 GLU 67 H -0.01 0.45 -0.16 -0.55 8.60 8.34 1smgA6 GLU 67 HA -0.01 0.16 0.30 -0.75 4.29 3.98 1smgA6 GLU 67 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 1smgA6 GLU 67 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 1smgA6 GLU 67 HG2 0.00 -0.18 0.11 -0.04 2.34 2.23 1smgA6 GLU 67 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.23 1smgA6 ASP 68 H 0.01 -0.13 -0.61 -0.55 8.40 7.11 1smgA6 ASP 68 HA 0.01 0.24 0.80 -0.75 4.63 4.92 1smgA6 ASP 68 HB2 0.01 0.05 -0.04 -0.04 2.71 2.69 1smgA6 ASP 68 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 1smgA6 GLY 69 H 0.01 -0.04 -0.05 -0.55 8.43 7.80 1smgA6 GLY 69 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 1smgA6 GLY 69 HA3 0.00 0.19 0.54 -0.51 4.01 4.24 1smgA6 SER 70 H 0.02 -0.01 -0.05 -0.55 8.46 7.87 1smgA6 SER 70 HA 0.02 0.22 0.46 -0.75 4.49 4.44 1smgA6 SER 70 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1smgA6 SER 70 HB3 0.02 0.05 -0.00 -0.04 3.93 3.96 1smgA6 GLY 71 H 0.01 -0.02 -0.43 -0.55 8.43 7.45 1smgA6 GLY 71 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1smgA6 GLY 71 HA3 0.01 0.15 0.39 -0.51 4.01 4.05 1smgA6 THR 72 H 0.03 0.03 -0.29 -0.55 8.28 7.51 1smgA6 THR 72 HA 0.05 0.06 0.61 -0.75 4.39 4.36 1smgA6 THR 72 HB 0.08 0.01 -0.23 -0.04 4.32 4.14 1smgA6 THR 72 HG23 0.04 0.07 -0.20 -0.04 1.22 1.09 1smgA6 ILE 73 H 0.12 0.44 0.06 -0.55 8.25 8.32 1smgA6 ILE 73 HA 0.12 0.13 0.90 -0.75 4.18 4.57 1smgA6 ILE 73 HB 0.23 0.10 0.05 -0.04 1.89 2.23 1smgA6 ILE 73 HG12 0.05 -0.16 -0.31 -0.04 1.49 1.03 1smgA6 ILE 73 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 1smgA6 ILE 73 HG23 0.19 -0.00 -0.19 -0.04 0.93 0.89 1smgA6 ILE 73 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1smgA6 ASP 74 H 0.18 0.08 0.18 -0.55 8.40 8.29 1smgA6 ASP 74 HA 0.55 0.33 1.03 -0.75 4.63 5.78 1smgA6 ASP 74 HB2 0.11 -0.19 0.12 -0.04 2.71 2.71 1smgA6 ASP 74 HB3 0.15 0.10 0.25 -0.04 2.70 3.15 1smgA6 PHE 75 H -0.21 0.35 0.17 -0.55 8.34 8.10 1smgA6 PHE 75 HA -0.85 0.07 0.35 -0.75 4.62 3.44 1smgA6 PHE 75 HB2 -0.91 0.05 0.15 -0.04 3.15 2.40 1smgA6 PHE 75 HB3 -0.31 0.03 0.05 -0.04 3.06 2.79 1smgA6 PHE 75 HD2 -0.59 -0.01 -0.02 -0.04 7.28 6.62 1smgA6 PHE 75 HE2 -0.07 0.03 -0.22 -0.04 7.38 7.09 1smgA6 PHE 75 HZ 0.03 0.26 0.05 -0.04 7.32 7.62 1smgA6 GLU 76 H -0.00 0.08 -0.28 -0.55 8.60 7.85 1smgA6 GLU 76 HA -0.14 0.14 0.46 -0.75 4.29 3.99 1smgA6 GLU 76 HB2 0.00 -0.04 0.06 -0.04 2.09 2.08 1smgA6 GLU 76 HB3 -0.02 0.09 0.07 -0.04 1.99 2.08 1smgA6 GLU 76 HG2 0.02 0.10 0.04 -0.04 2.34 2.46 1smgA6 GLU 76 HG3 0.02 -0.09 0.06 -0.04 2.34 2.29 1smgA6 GLU 77 H 0.03 0.03 -0.08 -0.55 8.60 8.03 1smgA6 GLU 77 HA -0.02 0.10 0.46 -0.75 4.29 4.08 1smgA6 GLU 77 HB2 0.08 -0.23 0.19 -0.04 2.09 2.09 1smgA6 GLU 77 HB3 0.00 0.11 0.16 -0.04 1.99 2.22 1smgA6 GLU 77 HG2 0.01 0.10 0.14 -0.04 2.34 2.55 1smgA6 GLU 77 HG3 0.03 -0.09 0.11 -0.04 2.34 2.34 1smgA6 PHE 78 H 0.09 0.27 -0.74 -0.55 8.34 7.41 1smgA6 PHE 78 HA -0.03 0.02 0.40 -0.75 4.62 4.26 1smgA6 PHE 78 HB2 -0.14 0.05 0.11 -0.04 3.15 3.13 1smgA6 PHE 78 HB3 -0.25 0.02 0.05 -0.04 3.06 2.84 1smgA6 PHE 78 HD2 0.17 0.01 -0.22 -0.04 7.28 7.20 1smgA6 PHE 78 HE2 0.22 0.01 -0.13 -0.04 7.38 7.44 1smgA6 PHE 78 HZ 0.15 -0.00 -0.13 -0.04 7.32 7.29 1smgA6 LEU 79 H -0.17 0.43 0.02 -0.55 8.37 8.10 1smgA6 LEU 79 HA -0.18 0.01 0.29 -0.75 4.35 3.72 1smgA6 LEU 79 HB2 -0.13 0.09 0.03 -0.04 1.64 1.59 1smgA6 LEU 79 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 1smgA6 LEU 79 HG -0.51 0.14 0.16 -0.04 1.64 1.39 1smgA6 LEU 79 HD13 -0.22 -0.00 -0.00 -0.04 0.93 0.67 1smgA6 LEU 79 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.70 1smgA6 VAL 80 H -0.09 0.13 -1.02 -0.55 8.24 6.71 1smgA6 VAL 80 HA -0.06 0.01 0.39 -0.75 4.13 3.72 1smgA6 VAL 80 HB -0.07 0.27 0.19 -0.04 2.12 2.46 1smgA6 VAL 80 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1smgA6 VAL 80 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 1smgA6 MET 81 H -0.16 0.44 0.08 -0.55 8.47 8.28 1smgA6 MET 81 HA -0.12 0.02 0.35 -0.75 4.52 4.02 1smgA6 MET 81 HB2 -0.27 0.03 0.17 -0.04 2.15 2.04 1smgA6 MET 81 HB3 -0.34 0.01 0.01 -0.04 2.03 1.67 1smgA6 MET 81 HG2 -0.16 0.01 -0.06 -0.04 2.63 2.37 1smgA6 MET 81 HG3 -0.14 0.01 -0.01 -0.04 2.56 2.38 1smgA6 MET 81 HE3 -0.23 -0.01 -0.03 -0.04 2.10 1.79 1smgA6 MET 82 H -0.19 0.41 -0.42 -0.55 8.47 7.72 1smgA6 MET 82 HA -0.15 0.04 0.35 -0.75 4.52 4.01 1smgA6 MET 82 HB2 -0.18 0.13 0.12 -0.04 2.15 2.18 1smgA6 MET 82 HB3 -0.26 -0.00 -0.01 -0.04 2.03 1.72 1smgA6 MET 82 HG2 -0.28 0.04 -0.09 -0.04 2.63 2.25 1smgA6 MET 82 HG3 -0.50 -0.07 -0.12 -0.04 2.56 1.82 1smgA6 MET 82 HE3 -0.14 -0.02 -0.13 -0.04 2.10 1.77 1smgA6 VAL 83 H -0.06 0.58 -0.02 -0.55 8.24 8.18 1smgA6 VAL 83 HA -0.01 -0.06 0.49 -0.75 4.13 3.80 1smgA6 VAL 83 HB -0.02 0.07 0.09 -0.04 2.12 2.22 1smgA6 VAL 83 HG13 -0.06 -0.02 0.08 -0.04 0.97 0.93 1smgA6 VAL 83 HG23 0.10 0.05 0.11 -0.04 0.95 1.17 1smgA6 ARG 84 H -0.07 0.27 -1.00 -0.55 8.46 7.10 1smgA6 ARG 84 HA -0.05 -0.01 0.41 -0.75 4.34 3.94 1smgA6 ARG 84 HB2 -0.08 0.05 0.22 -0.04 1.90 2.05 1smgA6 ARG 84 HB3 -0.07 -0.03 -0.04 -0.04 1.80 1.63 1smgA6 ARG 84 HG2 -0.06 -0.06 0.00 -0.04 1.67 1.52 1smgA6 ARG 84 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.60 1smgA6 ARG 84 HD2 -0.07 0.12 -0.35 -0.04 3.22 2.89 1smgA6 ARG 84 HD3 -0.08 -0.06 -0.16 -0.04 3.22 2.88 1smgA6 GLN 85 H -0.05 0.34 -0.26 -0.55 8.47 7.96 1smgA6 GLN 85 HA -0.04 0.17 0.65 -0.75 4.36 4.39 1smgA6 GLN 85 HB2 -0.04 -0.02 -0.08 -0.04 2.15 1.98 1smgA6 GLN 85 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 1smgA6 GLN 85 HG2 -0.03 0.08 0.10 -0.04 2.40 2.51 1smgA6 GLN 85 HG3 -0.04 -0.03 -0.35 -0.04 2.39 1.93 1smgA6 GLN 85 HE21 -0.02 0.12 0.05 -0.04 6.97 7.07 1smgA6 GLN 85 HE22 -0.02 -0.12 0.02 -0.04 7.69 7.52 1smgA6 MET 86 H -0.04 0.08 0.01 -0.55 8.47 7.97 1smgA6 MET 86 HA 0.01 0.22 0.79 -0.75 4.52 4.79 1smgA6 MET 86 HB2 0.09 -0.02 0.03 -0.04 2.15 2.21 1smgA6 MET 86 HB3 0.03 0.26 0.07 -0.04 2.03 2.34 1smgA6 MET 86 HG2 -0.02 -0.17 0.08 -0.04 2.63 2.48 1smgA6 MET 86 HG3 0.11 -0.00 -0.30 -0.04 2.56 2.32 1smgA6 MET 86 HE3 0.34 0.00 -0.08 -0.04 2.10 2.32 1smgA6 LYS 87 H -0.09 0.10 0.04 -0.55 8.42 7.92 1smgA6 LYS 87 HA -0.18 0.16 0.67 -0.75 4.32 4.22 1smgA6 LYS 87 HB2 -0.29 -0.00 0.11 -0.04 1.87 1.65 1smgA6 LYS 87 HB3 -0.21 0.01 -0.05 -0.04 1.79 1.50 1smgA6 LYS 87 HG2 -0.44 0.01 0.10 -0.04 1.46 1.09 1smgA6 LYS 87 HG3 -1.23 0.01 0.00 -0.04 1.46 0.20 1smgA6 LYS 87 HD2 -0.29 0.00 -0.01 -0.04 1.69 1.35 1smgA6 LYS 87 HD3 -0.28 -0.02 0.02 -0.04 1.68 1.36 1smgA6 LYS 87 HE2 -1.58 0.03 0.01 -0.04 2.99 1.40 1smgA6 LYS 87 HE3 -0.36 -0.01 -0.01 -0.04 2.99 2.57 1smgA6 GLU 88 H -0.07 0.08 -0.36 -0.55 8.60 7.70 1smgA6 GLU 88 HA -0.05 0.13 0.86 -0.75 4.29 4.47 1smgA6 GLU 88 HB2 -0.06 0.02 -0.07 -0.04 2.09 1.94 1smgA6 GLU 88 HB3 -0.04 0.05 -0.10 -0.04 1.99 1.85 1smgA6 GLU 88 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1smgA6 GLU 88 HG3 -0.05 -0.00 0.07 -0.04 2.34 2.32 1smgA6 ASP 89 H -0.03 0.12 0.06 -0.55 8.40 8.01 1smgA6 ASP 89 HA -0.02 -0.02 0.28 -0.75 4.63 4.12 1smgA6 ASP 89 HB2 -0.02 0.28 0.26 -0.04 2.71 3.19 1smgA6 ASP 89 HB3 -0.02 -0.05 0.16 -0.04 2.70 2.75 1smgA6 ALA 90 H -0.02 -0.00 -0.39 -0.55 8.40 7.44 1smgA6 ALA 90 HA 0.00 0.26 0.47 -0.75 4.34 4.32 1smgA6 ALA 90 HB3 -0.00 0.03 -0.10 -0.04 1.41 1.30