============================================================================= 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 59.168 8.573 -7.357 -99.200 -91.000 PHE 22 1.000 58.897 -0.965 -1.354 -99.200 -91.000 PHE 26 1.000 64.284 -2.458 8.430 -99.200 -91.000 PHE 29 1.000 64.790 -7.421 4.091 -99.200 -91.000 PHE 75 1.000 61.062 0.828 6.446 -99.200 -91.000 PHE 78 1.000 65.533 -2.198 2.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smgA18 ALA 1 HA 0.01 -0.01 0.19 -0.75 4.34 3.78 1smgA18 ALA 1 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 1smgA18 SER 2 H 0.01 0.15 0.09 -0.55 8.46 8.18 1smgA18 SER 2 HA 0.01 0.20 0.93 -0.75 4.49 4.87 1smgA18 SER 2 HB2 0.01 -0.09 -0.05 -0.04 3.95 3.77 1smgA18 SER 2 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 1smgA18 MET 3 H 0.01 0.21 0.04 -0.55 8.47 8.18 1smgA18 MET 3 HA 0.01 0.13 0.64 -0.75 4.52 4.54 1smgA18 MET 3 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 1smgA18 MET 3 HB3 0.01 -0.01 0.12 -0.04 2.03 2.11 1smgA18 MET 3 HG2 0.01 0.01 -0.02 -0.04 2.63 2.59 1smgA18 MET 3 HG3 0.01 0.00 -0.02 -0.04 2.56 2.51 1smgA18 MET 3 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 1smgA18 THR 4 H 0.01 0.35 0.01 -0.55 8.28 8.10 1smgA18 THR 4 HA 0.00 0.11 0.45 -0.75 4.39 4.20 1smgA18 THR 4 HB -0.00 -0.17 0.07 -0.04 4.32 4.18 1smgA18 THR 4 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.19 1smgA18 ASP 5 H -0.00 0.23 0.21 -0.55 8.40 8.29 1smgA18 ASP 5 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1smgA18 ASP 5 HB2 -0.00 0.02 0.09 -0.04 2.71 2.77 1smgA18 ASP 5 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1smgA18 GLN 6 H -0.01 0.01 -0.52 -0.55 8.47 7.40 1smgA18 GLN 6 HA -0.02 0.14 0.39 -0.75 4.36 4.11 1smgA18 GLN 6 HB2 -0.02 -0.09 0.12 -0.04 2.15 2.12 1smgA18 GLN 6 HB3 -0.03 0.06 0.02 -0.04 2.02 2.03 1smgA18 GLN 6 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.36 1smgA18 GLN 6 HG3 -0.02 0.03 0.07 -0.04 2.39 2.43 1smgA18 GLN 6 HE21 -0.03 0.07 0.13 -0.04 6.97 7.11 1smgA18 GLN 6 HE22 -0.05 0.00 0.01 -0.04 7.69 7.62 1smgA18 GLN 7 H -0.01 0.18 -0.08 -0.55 8.47 8.02 1smgA18 GLN 7 HA -0.02 0.03 0.50 -0.75 4.36 4.11 1smgA18 GLN 7 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.21 1smgA18 GLN 7 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1smgA18 GLN 7 HG2 -0.00 0.10 0.08 -0.04 2.40 2.54 1smgA18 GLN 7 HG3 0.00 0.03 -0.20 -0.04 2.39 2.18 1smgA18 GLN 7 HE21 -0.00 -0.04 0.03 -0.04 6.97 6.91 1smgA18 GLN 7 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1smgA18 ALA 8 H 0.00 0.13 -0.63 -0.55 8.40 7.36 1smgA18 ALA 8 HA 0.01 0.04 0.38 -0.75 4.34 4.01 1smgA18 ALA 8 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1smgA18 GLU 9 H 0.01 0.47 -0.20 -0.55 8.60 8.33 1smgA18 GLU 9 HA 0.05 0.12 0.58 -0.75 4.29 4.29 1smgA18 GLU 9 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1smgA18 GLU 9 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 1smgA18 GLU 9 HG2 0.07 0.01 0.04 -0.04 2.34 2.42 1smgA18 GLU 9 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.30 1smgA18 ALA 10 H 0.00 0.32 -0.12 -0.55 8.40 8.06 1smgA18 ALA 10 HA 0.01 0.10 0.40 -0.75 4.34 4.10 1smgA18 ALA 10 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.34 1smgA18 ARG 11 H 0.01 0.35 0.04 -0.55 8.46 8.31 1smgA18 ARG 11 HA 0.05 -0.05 0.36 -0.75 4.34 3.95 1smgA18 ARG 11 HB2 -0.00 -0.09 0.15 -0.04 1.90 1.91 1smgA18 ARG 11 HB3 0.02 0.14 0.12 -0.04 1.80 2.04 1smgA18 ARG 11 HG2 0.03 0.08 -0.27 -0.04 1.67 1.47 1smgA18 ARG 11 HG3 0.03 -0.07 0.00 -0.04 1.67 1.60 1smgA18 ARG 11 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.12 1smgA18 ARG 11 HD3 0.02 0.03 -0.04 -0.04 3.22 3.18 1smgA18 ALA 12 H 0.05 0.25 -0.42 -0.55 8.40 7.74 1smgA18 ALA 12 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 1smgA18 ALA 12 HB3 0.04 -0.01 0.12 -0.04 1.41 1.53 1smgA18 PHE 13 H 0.18 0.25 -0.66 -0.55 8.34 7.56 1smgA18 PHE 13 HA 0.01 -0.00 0.56 -0.75 4.62 4.44 1smgA18 PHE 13 HB2 0.00 0.06 0.16 -0.04 3.15 3.33 1smgA18 PHE 13 HB3 0.00 0.03 0.20 -0.04 3.06 3.25 1smgA18 PHE 13 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 1smgA18 PHE 13 HE2 0.02 -0.04 -0.00 -0.04 7.38 7.31 1smgA18 PHE 13 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1smgA18 LEU 14 H 0.16 0.39 -0.22 -0.55 8.37 8.16 1smgA18 LEU 14 HA 0.17 0.03 0.76 -0.75 4.35 4.56 1smgA18 LEU 14 HB2 0.14 0.04 0.11 -0.04 1.64 1.88 1smgA18 LEU 14 HB3 0.23 -0.18 0.08 -0.04 1.64 1.73 1smgA18 LEU 14 HG 0.22 0.35 -0.03 -0.04 1.64 2.14 1smgA18 LEU 14 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.82 1smgA18 LEU 14 HD23 0.28 -0.02 -0.05 -0.04 0.89 1.06 1smgA18 SER 15 H 0.06 0.05 0.20 -0.55 8.46 8.22 1smgA18 SER 15 HA -0.00 0.28 0.64 -0.75 4.49 4.66 1smgA18 SER 15 HB2 0.01 -0.04 0.18 -0.04 3.95 4.06 1smgA18 SER 15 HB3 -0.01 -0.16 0.13 -0.04 3.93 3.85 1smgA18 GLU 16 H 0.01 0.24 0.18 -0.55 8.60 8.48 1smgA18 GLU 16 HA 0.04 0.10 0.36 -0.75 4.29 4.04 1smgA18 GLU 16 HB2 0.02 0.08 0.12 -0.04 2.09 2.26 1smgA18 GLU 16 HB3 0.00 -0.02 0.13 -0.04 1.99 2.07 1smgA18 GLU 16 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 1smgA18 GLU 16 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 1smgA18 GLU 17 H -0.00 0.07 -0.25 -0.55 8.60 7.87 1smgA18 GLU 17 HA -0.03 0.12 0.41 -0.75 4.29 4.04 1smgA18 GLU 17 HB2 -0.03 0.06 0.05 -0.04 2.09 2.13 1smgA18 GLU 17 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 1smgA18 GLU 17 HG2 -0.01 -0.14 0.02 -0.04 2.34 2.16 1smgA18 GLU 17 HG3 -0.03 0.08 -0.25 -0.04 2.34 2.09 1smgA18 MET 18 H -0.01 0.12 -0.33 -0.55 8.47 7.70 1smgA18 MET 18 HA -0.28 0.12 0.56 -0.75 4.52 4.16 1smgA18 MET 18 HB2 0.13 0.04 0.21 -0.04 2.15 2.48 1smgA18 MET 18 HB3 0.10 0.03 0.04 -0.04 2.03 2.16 1smgA18 MET 18 HG2 -0.01 0.06 0.01 -0.04 2.63 2.65 1smgA18 MET 18 HG3 0.01 -0.10 0.07 -0.04 2.56 2.49 1smgA18 MET 18 HE3 0.10 0.02 0.02 -0.04 2.10 2.19 1smgA18 ILE 19 H 0.09 0.56 0.03 -0.55 8.25 8.38 1smgA18 ILE 19 HA 0.44 -0.03 0.30 -0.75 4.18 4.13 1smgA18 ILE 19 HB 0.11 0.08 0.02 -0.04 1.89 2.05 1smgA18 ILE 19 HG12 0.09 -0.06 0.00 -0.04 1.49 1.49 1smgA18 ILE 19 HG13 0.24 -0.09 0.01 -0.04 1.21 1.33 1smgA18 ILE 19 HG23 0.21 -0.01 -0.08 -0.04 0.93 1.01 1smgA18 ILE 19 HD13 0.09 0.01 -0.23 -0.04 0.88 0.70 1smgA18 ALA 20 H -0.00 0.25 -0.89 -0.55 8.40 7.21 1smgA18 ALA 20 HA 0.04 0.01 0.40 -0.75 4.34 4.04 1smgA18 ALA 20 HB3 -0.02 0.11 0.09 -0.04 1.41 1.55 1smgA18 GLU 21 H -0.18 0.42 -0.08 -0.55 8.60 8.22 1smgA18 GLU 21 HA -0.06 0.05 0.51 -0.75 4.29 4.03 1smgA18 GLU 21 HB2 -0.38 0.13 0.27 -0.04 2.09 2.07 1smgA18 GLU 21 HB3 -0.24 -0.02 -0.01 -0.04 1.99 1.68 1smgA18 GLU 21 HG2 -0.07 -0.03 0.07 -0.04 2.34 2.28 1smgA18 GLU 21 HG3 -0.10 0.04 0.07 -0.04 2.34 2.31 1smgA18 PHE 22 H -0.48 0.51 -0.05 -0.55 8.34 7.76 1smgA18 PHE 22 HA 0.16 0.02 0.30 -0.75 4.62 4.35 1smgA18 PHE 22 HB2 0.16 0.08 0.02 -0.04 3.15 3.37 1smgA18 PHE 22 HB3 0.17 -0.05 -0.02 -0.04 3.06 3.12 1smgA18 PHE 22 HD2 0.12 -0.03 -0.13 -0.04 7.28 7.20 1smgA18 PHE 22 HE2 0.09 -0.00 -0.08 -0.04 7.38 7.35 1smgA18 PHE 22 HZ 0.08 0.03 -0.03 -0.04 7.32 7.35 1smgA18 LYS 23 H 0.28 0.41 -0.64 -0.55 8.42 7.92 1smgA18 LYS 23 HA -0.05 -0.06 0.43 -0.75 4.32 3.89 1smgA18 LYS 23 HB2 0.02 0.03 0.11 -0.04 1.87 2.00 1smgA18 LYS 23 HB3 -0.02 0.24 0.16 -0.04 1.79 2.12 1smgA18 LYS 23 HG2 -0.34 0.00 -0.00 -0.04 1.46 1.08 1smgA18 LYS 23 HG3 -0.22 0.01 -0.22 -0.04 1.46 0.99 1smgA18 LYS 23 HD2 -0.53 -0.12 0.16 -0.04 1.69 1.15 1smgA18 LYS 23 HD3 -2.40 -0.02 0.06 -0.04 1.68 -0.72 1smgA18 LYS 23 HE2 -0.51 -0.06 0.01 -0.04 2.99 2.40 1smgA18 LYS 23 HE3 -0.73 0.01 0.01 -0.04 2.99 2.24 1smgA18 ALA 24 H 0.02 0.43 -0.10 -0.55 8.40 8.21 1smgA18 ALA 24 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 1smgA18 ALA 24 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1smgA18 ALA 25 H 0.07 0.40 -0.30 -0.55 8.40 8.02 1smgA18 ALA 25 HA -0.16 0.05 0.41 -0.75 4.34 3.88 1smgA18 ALA 25 HB3 0.35 0.02 0.03 -0.04 1.41 1.78 1smgA18 PHE 26 H 0.02 0.39 -0.39 -0.55 8.34 7.80 1smgA18 PHE 26 HA -0.36 -0.05 0.31 -0.75 4.62 3.76 1smgA18 PHE 26 HB2 -0.09 0.05 0.20 -0.04 3.15 3.27 1smgA18 PHE 26 HB3 -0.32 0.07 0.23 -0.04 3.06 2.99 1smgA18 PHE 26 HD2 -0.21 0.05 -0.08 -0.04 7.28 7.00 1smgA18 PHE 26 HE2 0.16 -0.03 -0.20 -0.04 7.38 7.27 1smgA18 PHE 26 HZ 0.15 0.17 -0.19 -0.04 7.32 7.41 1smgA18 ASP 27 H -0.09 0.41 -0.05 -0.55 8.40 8.11 1smgA18 ASP 27 HA -0.24 -0.06 0.28 -0.75 4.63 3.86 1smgA18 ASP 27 HB2 -0.14 0.15 0.03 -0.04 2.71 2.71 1smgA18 ASP 27 HB3 -0.11 -0.01 0.02 -0.04 2.70 2.56 1smgA18 MET 28 H -0.54 0.21 -1.06 -0.55 8.47 6.53 1smgA18 MET 28 HA -0.21 0.00 0.39 -0.75 4.52 3.94 1smgA18 MET 28 HB2 -0.48 0.03 0.23 -0.04 2.15 1.90 1smgA18 MET 28 HB3 -0.50 -0.05 0.06 -0.04 2.03 1.49 1smgA18 MET 28 HG2 -0.10 -0.01 0.03 -0.04 2.63 2.51 1smgA18 MET 28 HG3 -0.02 -0.02 0.01 -0.04 2.56 2.48 1smgA18 MET 28 HE3 0.16 -0.00 -0.20 -0.04 2.10 2.02 1smgA18 PHE 29 H -1.59 0.58 0.02 -0.55 8.34 6.80 1smgA18 PHE 29 HA -0.06 0.13 0.78 -0.75 4.62 4.72 1smgA18 PHE 29 HB2 -0.06 -0.11 0.15 -0.04 3.15 3.09 1smgA18 PHE 29 HB3 -0.01 -0.04 0.11 -0.04 3.06 3.09 1smgA18 PHE 29 HD2 -0.07 -0.06 -0.08 -0.04 7.28 7.03 1smgA18 PHE 29 HE2 -0.19 -0.05 -0.11 -0.04 7.38 6.99 1smgA18 PHE 29 HZ 0.07 -0.06 -0.19 -0.04 7.32 7.10 1smgA18 ASP 30 H -0.29 0.52 -0.82 -0.55 8.40 7.26 1smgA18 ASP 30 HA -0.17 0.09 0.80 -0.75 4.63 4.59 1smgA18 ASP 30 HB2 -0.65 0.12 -0.26 -0.04 2.71 1.88 1smgA18 ASP 30 HB3 -0.23 0.13 0.09 -0.04 2.70 2.65 1smgA18 ALA 31 H -0.05 0.21 -0.39 -0.55 8.40 7.62 1smgA18 ALA 31 HA -0.05 0.13 0.34 -0.75 4.34 4.01 1smgA18 ALA 31 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 1smgA18 ASP 32 H -0.03 -0.04 -0.67 -0.55 8.40 7.11 1smgA18 ASP 32 HA -0.01 0.13 0.46 -0.75 4.63 4.45 1smgA18 ASP 32 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 1smgA18 ASP 32 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 1smgA18 GLY 33 H -0.03 0.24 -0.09 -0.55 8.43 7.99 1smgA18 GLY 33 HA2 -0.01 0.03 0.32 -0.51 4.01 3.83 1smgA18 GLY 33 HA3 -0.01 0.20 0.56 -0.51 4.01 4.25 1smgA18 GLY 34 H 0.01 -0.02 -0.11 -0.55 8.43 7.76 1smgA18 GLY 34 HA2 0.03 0.25 0.68 -0.51 4.01 4.47 1smgA18 GLY 34 HA3 0.04 0.02 0.26 -0.51 4.01 3.82 1smgA18 GLY 35 H 0.06 0.01 -0.10 -0.55 8.43 7.84 1smgA18 GLY 35 HA2 0.24 0.01 0.26 -0.51 4.01 4.01 1smgA18 GLY 35 HA3 0.14 0.20 0.62 -0.51 4.01 4.46 1smgA18 ASP 36 H 0.11 0.04 -0.15 -0.55 8.40 7.84 1smgA18 ASP 36 HA 0.51 0.00 0.71 -0.75 4.63 5.10 1smgA18 ASP 36 HB2 0.16 0.04 -0.20 -0.04 2.71 2.67 1smgA18 ASP 36 HB3 0.22 -0.08 -0.13 -0.04 2.70 2.66 1smgA18 ILE 37 H 0.24 0.24 0.13 -0.55 8.25 8.30 1smgA18 ILE 37 HA 0.03 0.11 0.98 -0.75 4.18 4.56 1smgA18 ILE 37 HB 0.10 0.12 0.14 -0.04 1.89 2.22 1smgA18 ILE 37 HG12 0.34 -0.08 0.03 -0.04 1.49 1.73 1smgA18 ILE 37 HG13 0.13 0.20 -0.27 -0.04 1.21 1.23 1smgA18 ILE 37 HG23 -0.11 -0.03 -0.26 -0.04 0.93 0.49 1smgA18 ILE 37 HD13 0.27 -0.01 -0.13 -0.04 0.88 0.98 1smgA18 SER 38 H 0.04 0.17 0.22 -0.55 8.46 8.34 1smgA18 SER 38 HA 0.04 0.06 0.46 -0.75 4.49 4.29 1smgA18 SER 38 HB2 0.02 -0.03 0.18 -0.04 3.95 4.09 1smgA18 SER 38 HB3 0.02 -0.03 0.18 -0.04 3.93 4.05 1smgA18 THR 39 H 0.01 0.25 0.15 -0.55 8.28 8.14 1smgA18 THR 39 HA -0.02 0.13 0.45 -0.75 4.39 4.20 1smgA18 THR 39 HB -0.04 0.03 0.11 -0.04 4.32 4.39 1smgA18 THR 39 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 1smgA18 LYS 40 H 0.00 0.01 -0.61 -0.55 8.42 7.27 1smgA18 LYS 40 HA -0.01 0.13 0.44 -0.75 4.32 4.12 1smgA18 LYS 40 HB2 -0.00 0.07 0.04 -0.04 1.87 1.94 1smgA18 LYS 40 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1smgA18 LYS 40 HG2 0.01 -0.20 0.02 -0.04 1.46 1.25 1smgA18 LYS 40 HG3 0.01 0.08 -0.20 -0.04 1.46 1.31 1smgA18 LYS 40 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1smgA18 LYS 40 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1smgA18 LYS 40 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1smgA18 LYS 40 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1smgA18 ALA 41 H 0.00 0.25 -0.20 -0.55 8.40 7.90 1smgA18 ALA 41 HA -0.02 0.16 0.64 -0.75 4.34 4.37 1smgA18 ALA 41 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1smgA18 LEU 42 H -0.04 0.16 -0.64 -0.55 8.37 7.30 1smgA18 LEU 42 HA -0.15 0.05 0.35 -0.75 4.35 3.85 1smgA18 LEU 42 HB2 -0.07 0.12 0.15 -0.04 1.64 1.80 1smgA18 LEU 42 HB3 -0.14 0.02 -0.07 -0.04 1.64 1.41 1smgA18 LEU 42 HG -0.15 -0.01 -0.02 -0.04 1.64 1.42 1smgA18 LEU 42 HD13 -0.39 -0.00 0.01 -0.04 0.93 0.51 1smgA18 LEU 42 HD23 0.05 -0.03 -0.12 -0.04 0.89 0.75 1smgA18 GLY 43 H -0.07 0.25 -0.52 -0.55 8.43 7.55 1smgA18 GLY 43 HA2 -0.08 0.10 0.48 -0.51 4.01 4.00 1smgA18 GLY 43 HA3 -0.05 0.06 0.22 -0.51 4.01 3.73 1smgA18 THR 44 H -0.08 0.21 -0.42 -0.55 8.28 7.45 1smgA18 THR 44 HA -0.03 0.11 0.48 -0.75 4.39 4.20 1smgA18 THR 44 HB -0.06 0.14 0.22 -0.04 4.32 4.58 1smgA18 THR 44 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1smgA18 VAL 45 H -0.23 0.39 -0.04 -0.55 8.24 7.81 1smgA18 VAL 45 HA -0.07 0.06 0.34 -0.75 4.13 3.71 1smgA18 VAL 45 HB -0.23 0.06 -0.02 -0.04 2.12 1.89 1smgA18 VAL 45 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.98 1smgA18 VAL 45 HG23 -1.84 0.04 0.02 -0.04 0.95 -0.87 1smgA18 MET 46 H -0.10 0.16 -0.73 -0.55 8.47 7.25 1smgA18 MET 46 HA -0.04 -0.07 0.35 -0.75 4.52 4.01 1smgA18 MET 46 HB2 -0.07 0.10 0.10 -0.04 2.15 2.25 1smgA18 MET 46 HB3 -0.04 0.11 -0.10 -0.04 2.03 1.95 1smgA18 MET 46 HG2 -0.11 -0.06 -0.00 -0.04 2.63 2.41 1smgA18 MET 46 HG3 -0.11 0.02 0.00 -0.04 2.56 2.43 1smgA18 MET 46 HE3 -0.10 -0.01 -0.06 -0.04 2.10 1.88 1smgA18 ARG 47 H -0.02 0.27 -0.12 -0.55 8.46 8.04 1smgA18 ARG 47 HA 0.01 0.27 0.39 -0.75 4.34 4.26 1smgA18 ARG 47 HB2 0.00 0.00 0.01 -0.04 1.90 1.88 1smgA18 ARG 47 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1smgA18 ARG 47 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1smgA18 ARG 47 HG3 -0.02 -0.05 0.08 -0.04 1.67 1.65 1smgA18 ARG 47 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 1smgA18 ARG 47 HD3 -0.02 0.14 0.08 -0.04 3.22 3.38 1smgA18 MET 48 H 0.02 0.20 -0.56 -0.55 8.47 7.58 1smgA18 MET 48 HA 0.05 0.04 0.42 -0.75 4.52 4.27 1smgA18 MET 48 HB2 0.08 -0.06 -0.00 -0.04 2.15 2.13 1smgA18 MET 48 HB3 0.05 0.00 0.13 -0.04 2.03 2.17 1smgA18 MET 48 HG2 0.16 0.03 -0.23 -0.04 2.63 2.55 1smgA18 MET 48 HG3 0.12 -0.00 -0.19 -0.04 2.56 2.45 1smgA18 MET 48 HE3 0.14 0.00 -0.06 -0.04 2.10 2.13 1smgA18 LEU 49 H 0.07 0.45 -0.17 -0.55 8.37 8.18 1smgA18 LEU 49 HA 0.11 0.06 0.58 -0.75 4.35 4.35 1smgA18 LEU 49 HB2 0.11 -0.14 0.20 -0.04 1.64 1.77 1smgA18 LEU 49 HB3 0.18 -0.06 0.04 -0.04 1.64 1.76 1smgA18 LEU 49 HG 0.14 0.33 0.15 -0.04 1.64 2.22 1smgA18 LEU 49 HD13 0.23 -0.04 -0.04 -0.04 0.93 1.04 1smgA18 LEU 49 HD23 0.25 -0.01 -0.08 -0.04 0.89 1.01 1smgA18 GLY 50 H 0.05 0.21 0.11 -0.55 8.43 8.26 1smgA18 GLY 50 HA2 0.04 0.12 0.37 -0.51 4.01 4.03 1smgA18 GLY 50 HA3 0.05 -0.05 0.27 -0.51 4.01 3.76 1smgA18 GLN 51 H 0.03 -0.04 0.18 -0.55 8.47 8.09 1smgA18 GLN 51 HA -0.00 -0.03 0.38 -0.75 4.36 3.95 1smgA18 GLN 51 HB2 -0.02 -0.01 0.20 -0.04 2.15 2.29 1smgA18 GLN 51 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 1smgA18 GLN 51 HG2 -0.04 0.00 0.02 -0.04 2.40 2.34 1smgA18 GLN 51 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 1smgA18 GLN 51 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 1smgA18 GLN 51 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1smgA18 ASN 52 H -0.01 0.04 0.04 -0.55 8.53 8.06 1smgA18 ASN 52 HA -0.01 0.13 0.62 -0.75 4.76 4.74 1smgA18 ASN 52 HB2 -0.00 -0.07 0.16 -0.04 2.88 2.92 1smgA18 ASN 52 HB3 0.00 0.13 -0.09 -0.04 2.79 2.80 1smgA18 ASN 52 HD21 0.00 -0.10 0.02 -0.04 7.03 6.91 1smgA18 ASN 52 HD22 0.01 0.69 0.01 -0.04 7.74 8.41 1smgA18 PRO 53 HA -0.02 0.10 0.50 -0.51 4.44 4.51 1smgA18 PRO 53 HB2 -0.03 -0.00 -0.02 -0.04 2.28 2.18 1smgA18 PRO 53 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1smgA18 PRO 53 HG2 -0.05 0.00 -0.09 -0.04 2.03 1.86 1smgA18 PRO 53 HG3 -0.05 0.06 -0.04 -0.04 2.03 1.96 1smgA18 PRO 53 HD2 -0.03 0.17 -0.13 -0.04 3.68 3.65 1smgA18 PRO 53 HD3 -0.03 -0.00 -0.26 -0.04 3.65 3.32 1smgA18 THR 54 H -0.02 0.10 0.18 -0.55 8.28 7.99 1smgA18 THR 54 HA -0.02 0.21 0.56 -0.75 4.39 4.39 1smgA18 THR 54 HB -0.01 0.15 0.15 -0.04 4.32 4.56 1smgA18 THR 54 HG23 -0.02 -0.06 0.10 -0.04 1.22 1.20 1smgA18 LYS 55 H -0.02 0.26 0.18 -0.55 8.42 8.29 1smgA18 LYS 55 HA -0.03 0.06 0.36 -0.75 4.32 3.95 1smgA18 LYS 55 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 1smgA18 LYS 55 HB3 -0.02 0.02 0.10 -0.04 1.79 1.84 1smgA18 LYS 55 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.22 1smgA18 LYS 55 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.44 1smgA18 LYS 55 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1smgA18 LYS 55 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.63 1smgA18 LYS 55 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1smgA18 LYS 55 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.97 1smgA18 GLU 56 H -0.02 0.01 -0.65 -0.55 8.60 7.39 1smgA18 GLU 56 HA -0.02 0.09 0.37 -0.75 4.29 3.97 1smgA18 GLU 56 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 1smgA18 GLU 56 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.95 1smgA18 GLU 56 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 1smgA18 GLU 56 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1smgA18 GLU 57 H -0.03 0.33 -0.15 -0.55 8.60 8.21 1smgA18 GLU 57 HA -0.03 0.15 0.64 -0.75 4.29 4.29 1smgA18 GLU 57 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.06 1smgA18 GLU 57 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 1smgA18 GLU 57 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.19 1smgA18 GLU 57 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1smgA18 LEU 58 H -0.04 0.34 -0.15 -0.55 8.37 7.98 1smgA18 LEU 58 HA -0.06 0.07 0.33 -0.75 4.35 3.94 1smgA18 LEU 58 HB2 -0.05 0.08 -0.05 -0.04 1.64 1.57 1smgA18 LEU 58 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1smgA18 LEU 58 HG -0.06 -0.05 -0.21 -0.04 1.64 1.28 1smgA18 LEU 58 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.69 1smgA18 LEU 58 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 1smgA18 ASP 59 H -0.03 0.55 -0.19 -0.55 8.40 8.18 1smgA18 ASP 59 HA -0.03 0.01 0.40 -0.75 4.63 4.25 1smgA18 ASP 59 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 1smgA18 ASP 59 HB3 -0.02 0.09 0.08 -0.04 2.70 2.81 1smgA18 ALA 60 H -0.03 0.27 -0.29 -0.55 8.40 7.80 1smgA18 ALA 60 HA -0.03 0.02 0.38 -0.75 4.34 3.96 1smgA18 ALA 60 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 1smgA18 ILE 61 H -0.05 0.33 -0.63 -0.55 8.25 7.36 1smgA18 ILE 61 HA -0.06 0.06 0.47 -0.75 4.18 3.90 1smgA18 ILE 61 HB -0.07 0.15 0.20 -0.04 1.89 2.13 1smgA18 ILE 61 HG12 -0.07 -0.02 -0.04 -0.04 1.49 1.32 1smgA18 ILE 61 HG13 -0.06 0.16 -0.03 -0.04 1.21 1.25 1smgA18 ILE 61 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.64 1smgA18 ILE 61 HD13 -0.08 -0.04 -0.11 -0.04 0.88 0.62 1smgA18 ILE 62 H -0.05 0.56 -0.01 -0.55 8.25 8.20 1smgA18 ILE 62 HA -0.06 -0.03 0.36 -0.75 4.18 3.69 1smgA18 ILE 62 HB -0.04 0.18 0.17 -0.04 1.89 2.16 1smgA18 ILE 62 HG12 -0.06 -0.10 0.05 -0.04 1.49 1.34 1smgA18 ILE 62 HG13 -0.06 0.22 0.09 -0.04 1.21 1.42 1smgA18 ILE 62 HG23 -0.03 -0.04 -0.09 -0.04 0.93 0.74 1smgA18 ILE 62 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1smgA18 GLU 63 H -0.03 0.40 -0.34 -0.55 8.60 8.08 1smgA18 GLU 63 HA -0.02 0.01 0.43 -0.75 4.29 3.96 1smgA18 GLU 63 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1smgA18 GLU 63 HB3 -0.02 0.12 0.09 -0.04 1.99 2.14 1smgA18 GLU 63 HG2 -0.02 0.04 -0.37 -0.04 2.34 1.96 1smgA18 GLU 63 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 1smgA18 GLU 64 H -0.04 0.38 -0.22 -0.55 8.60 8.18 1smgA18 GLU 64 HA -0.03 0.05 0.40 -0.75 4.29 3.96 1smgA18 GLU 64 HB2 -0.04 0.15 0.18 -0.04 2.09 2.34 1smgA18 GLU 64 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 1smgA18 GLU 64 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1smgA18 GLU 64 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 1smgA18 VAL 65 H -0.04 0.27 -0.68 -0.55 8.24 7.24 1smgA18 VAL 65 HA -0.05 0.07 0.64 -0.75 4.13 4.04 1smgA18 VAL 65 HB -0.06 0.06 0.11 -0.04 2.12 2.19 1smgA18 VAL 65 HG13 -0.07 -0.05 -0.01 -0.04 0.97 0.80 1smgA18 VAL 65 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.61 1smgA18 ASP 66 H -0.02 0.53 -0.07 -0.55 8.40 8.29 1smgA18 ASP 66 HA 0.00 0.01 0.69 -0.75 4.63 4.58 1smgA18 ASP 66 HB2 -0.01 0.27 0.24 -0.04 2.71 3.17 1smgA18 ASP 66 HB3 -0.00 -0.08 0.34 -0.04 2.70 2.92 1smgA18 GLU 67 H -0.01 0.46 0.04 -0.55 8.60 8.55 1smgA18 GLU 67 HA -0.01 0.17 0.35 -0.75 4.29 4.05 1smgA18 GLU 67 HB2 -0.00 -0.06 0.13 -0.04 2.09 2.12 1smgA18 GLU 67 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1smgA18 GLU 67 HG2 -0.01 0.13 -0.04 -0.04 2.34 2.38 1smgA18 GLU 67 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.34 1smgA18 ASP 68 H 0.01 -0.07 -0.39 -0.55 8.40 7.40 1smgA18 ASP 68 HA 0.01 0.25 0.75 -0.75 4.63 4.88 1smgA18 ASP 68 HB2 0.01 0.06 0.00 -0.04 2.71 2.75 1smgA18 ASP 68 HB3 0.01 0.03 0.02 -0.04 2.70 2.71 1smgA18 GLY 69 H 0.00 0.11 -0.25 -0.55 8.43 7.74 1smgA18 GLY 69 HA2 0.00 -0.01 0.36 -0.51 4.01 3.86 1smgA18 GLY 69 HA3 0.00 0.14 0.38 -0.51 4.01 4.03 1smgA18 SER 70 H 0.02 -0.01 -0.13 -0.55 8.46 7.78 1smgA18 SER 70 HA 0.02 0.23 0.46 -0.75 4.49 4.44 1smgA18 SER 70 HB2 0.03 0.04 0.00 -0.04 3.95 3.98 1smgA18 SER 70 HB3 0.02 0.05 -0.01 -0.04 3.93 3.95 1smgA18 GLY 71 H 0.01 -0.02 -0.29 -0.55 8.43 7.59 1smgA18 GLY 71 HA2 0.01 0.00 0.23 -0.51 4.01 3.75 1smgA18 GLY 71 HA3 0.01 0.21 0.59 -0.51 4.01 4.32 1smgA18 THR 72 H 0.03 0.06 -0.11 -0.55 8.28 7.72 1smgA18 THR 72 HA 0.04 -0.03 0.51 -0.75 4.39 4.16 1smgA18 THR 72 HB 0.07 0.03 -0.27 -0.04 4.32 4.12 1smgA18 THR 72 HG23 0.04 0.07 -0.05 -0.04 1.22 1.23 1smgA18 ILE 73 H 0.10 0.32 -0.08 -0.55 8.25 8.03 1smgA18 ILE 73 HA 0.09 0.13 0.91 -0.75 4.18 4.55 1smgA18 ILE 73 HB 0.15 0.24 0.06 -0.04 1.89 2.31 1smgA18 ILE 73 HG12 0.03 -0.19 -0.35 -0.04 1.49 0.94 1smgA18 ILE 73 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.07 1smgA18 ILE 73 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.87 1smgA18 ILE 73 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1smgA18 ASP 74 H 0.15 0.12 0.16 -0.55 8.40 8.28 1smgA18 ASP 74 HA 0.36 0.31 1.03 -0.75 4.63 5.58 1smgA18 ASP 74 HB2 0.11 -0.13 0.06 -0.04 2.71 2.71 1smgA18 ASP 74 HB3 0.15 0.11 0.17 -0.04 2.70 3.08 1smgA18 PHE 75 H 0.11 0.40 0.23 -0.55 8.34 8.53 1smgA18 PHE 75 HA -0.25 0.08 0.41 -0.75 4.62 4.09 1smgA18 PHE 75 HB2 -1.05 0.10 0.18 -0.04 3.15 2.34 1smgA18 PHE 75 HB3 -0.30 0.00 0.12 -0.04 3.06 2.84 1smgA18 PHE 75 HD2 -0.64 -0.00 -0.02 -0.04 7.28 6.58 1smgA18 PHE 75 HE2 -0.09 0.09 -0.18 -0.04 7.38 7.16 1smgA18 PHE 75 HZ 0.02 0.17 -0.04 -0.04 7.32 7.43 1smgA18 GLU 76 H 0.07 0.15 -0.11 -0.55 8.60 8.17 1smgA18 GLU 76 HA -0.08 0.10 0.38 -0.75 4.29 3.93 1smgA18 GLU 76 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 1smgA18 GLU 76 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 1smgA18 GLU 76 HG2 0.06 -0.13 0.01 -0.04 2.34 2.23 1smgA18 GLU 76 HG3 0.03 0.04 -0.17 -0.04 2.34 2.20 1smgA18 GLU 77 H 0.05 0.13 -0.49 -0.55 8.60 7.75 1smgA18 GLU 77 HA -0.02 0.11 0.62 -0.75 4.29 4.25 1smgA18 GLU 77 HB2 0.07 -0.07 0.16 -0.04 2.09 2.22 1smgA18 GLU 77 HB3 -0.00 0.09 0.10 -0.04 1.99 2.13 1smgA18 GLU 77 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1smgA18 GLU 77 HG3 0.04 -0.09 0.04 -0.04 2.34 2.29 1smgA18 PHE 78 H 0.11 0.40 -0.14 -0.55 8.34 8.16 1smgA18 PHE 78 HA -0.03 0.02 0.39 -0.75 4.62 4.24 1smgA18 PHE 78 HB2 -0.03 0.01 0.20 -0.04 3.15 3.29 1smgA18 PHE 78 HB3 -0.30 0.01 0.06 -0.04 3.06 2.78 1smgA18 PHE 78 HD2 0.15 -0.02 -0.16 -0.04 7.28 7.21 1smgA18 PHE 78 HE2 0.10 0.01 -0.08 -0.04 7.38 7.37 1smgA18 PHE 78 HZ -0.30 0.00 -0.07 -0.04 7.32 6.91 1smgA18 LEU 79 H -0.16 0.39 -0.10 -0.55 8.37 7.96 1smgA18 LEU 79 HA -0.14 0.00 0.29 -0.75 4.35 3.75 1smgA18 LEU 79 HB2 -0.09 0.07 -0.00 -0.04 1.64 1.57 1smgA18 LEU 79 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.49 1smgA18 LEU 79 HG -0.39 0.12 0.08 -0.04 1.64 1.41 1smgA18 LEU 79 HD13 -0.09 0.01 0.01 -0.04 0.93 0.83 1smgA18 LEU 79 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1smgA18 VAL 80 H -0.09 0.18 -0.88 -0.55 8.24 6.90 1smgA18 VAL 80 HA -0.09 0.03 0.38 -0.75 4.13 3.70 1smgA18 VAL 80 HB -0.08 0.30 0.19 -0.04 2.12 2.48 1smgA18 VAL 80 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 1smgA18 VAL 80 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.75 1smgA18 MET 81 H -0.19 0.43 -0.02 -0.55 8.47 8.14 1smgA18 MET 81 HA -0.17 0.02 0.35 -0.75 4.52 3.97 1smgA18 MET 81 HB2 -0.47 0.10 0.16 -0.04 2.15 1.90 1smgA18 MET 81 HB3 -0.31 -0.04 -0.00 -0.04 2.03 1.64 1smgA18 MET 81 HG2 -0.20 -0.00 -0.01 -0.04 2.63 2.38 1smgA18 MET 81 HG3 -0.36 0.03 0.05 -0.04 2.56 2.24 1smgA18 MET 81 HE3 -0.13 -0.02 -0.09 -0.04 2.10 1.82 1smgA18 MET 82 H -0.22 0.34 -0.30 -0.55 8.47 7.74 1smgA18 MET 82 HA -0.17 0.04 0.41 -0.75 4.52 4.05 1smgA18 MET 82 HB2 -0.26 0.08 0.14 -0.04 2.15 2.07 1smgA18 MET 82 HB3 -0.20 0.03 0.02 -0.04 2.03 1.84 1smgA18 MET 82 HG2 -0.78 -0.01 -0.02 -0.04 2.63 1.77 1smgA18 MET 82 HG3 -0.23 0.00 0.00 -0.04 2.56 2.29 1smgA18 MET 82 HE3 -0.17 0.01 -0.12 -0.04 2.10 1.78 1smgA18 VAL 83 H -0.14 0.34 0.04 -0.55 8.24 7.94 1smgA18 VAL 83 HA -0.19 -0.01 0.25 -0.75 4.13 3.42 1smgA18 VAL 83 HB -0.15 0.04 -0.01 -0.04 2.12 1.97 1smgA18 VAL 83 HG13 -0.47 0.02 -0.03 -0.04 0.97 0.44 1smgA18 VAL 83 HG23 -0.05 0.03 0.04 -0.04 0.95 0.92 1smgA18 ARG 84 H -0.13 0.19 -1.13 -0.55 8.46 6.84 1smgA18 ARG 84 HA -0.10 -0.03 0.33 -0.75 4.34 3.79 1smgA18 ARG 84 HB2 -0.12 0.18 0.21 -0.04 1.90 2.13 1smgA18 ARG 84 HB3 -0.10 -0.10 -0.00 -0.04 1.80 1.56 1smgA18 ARG 84 HG2 -0.08 -0.06 0.01 -0.04 1.67 1.50 1smgA18 ARG 84 HG3 -0.10 0.00 -0.20 -0.04 1.67 1.34 1smgA18 ARG 84 HD2 -0.07 -0.00 -0.14 -0.04 3.22 2.97 1smgA18 ARG 84 HD3 -0.09 -0.05 -0.05 -0.04 3.22 2.99 1smgA18 GLN 85 H -0.10 0.39 0.01 -0.55 8.47 8.22 1smgA18 GLN 85 HA -0.07 0.17 0.86 -0.75 4.36 4.57 1smgA18 GLN 85 HB2 -0.07 0.06 0.11 -0.04 2.15 2.21 1smgA18 GLN 85 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.89 1smgA18 GLN 85 HG2 -0.06 0.09 -0.06 -0.04 2.40 2.33 1smgA18 GLN 85 HG3 -0.06 -0.02 -0.05 -0.04 2.39 2.22 1smgA18 GLN 85 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1smgA18 GLN 85 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 1smgA18 MET 86 H -0.10 0.50 0.01 -0.55 8.47 8.34 1smgA18 MET 86 HA -0.05 0.02 0.38 -0.75 4.52 4.12 1smgA18 MET 86 HB2 -0.03 -0.04 0.04 -0.04 2.15 2.08 1smgA18 MET 86 HB3 -0.08 0.18 -0.07 -0.04 2.03 2.02 1smgA18 MET 86 HG2 -0.19 0.08 -0.31 -0.04 2.63 2.16 1smgA18 MET 86 HG3 -0.06 0.01 -0.21 -0.04 2.56 2.26 1smgA18 MET 86 HE3 0.12 -0.00 -0.05 -0.04 2.10 2.12 1smgA18 LYS 87 H -0.12 0.19 -0.87 -0.55 8.42 7.06 1smgA18 LYS 87 HA -0.19 0.02 0.31 -0.75 4.32 3.71 1smgA18 LYS 87 HB2 -0.11 0.10 -0.06 -0.04 1.87 1.75 1smgA18 LYS 87 HB3 -0.10 -0.04 -0.14 -0.04 1.79 1.47 1smgA18 LYS 87 HG2 -0.35 -0.07 0.00 -0.04 1.46 1.00 1smgA18 LYS 87 HG3 -0.21 0.29 0.03 -0.04 1.46 1.53 1smgA18 LYS 87 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.49 1smgA18 LYS 87 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.45 1smgA18 LYS 87 HE2 -0.14 0.06 -0.05 -0.04 2.99 2.82 1smgA18 LYS 87 HE3 -0.08 -0.06 -0.03 -0.04 2.99 2.78 1smgA18 GLU 88 H -0.06 0.37 -0.50 -0.55 8.60 7.87 1smgA18 GLU 88 HA -0.03 -0.06 0.36 -0.75 4.29 3.81 1smgA18 GLU 88 HB2 -0.02 0.11 -0.26 -0.04 2.09 1.88 1smgA18 GLU 88 HB3 -0.01 0.11 0.24 -0.04 1.99 2.29 1smgA18 GLU 88 HG2 -0.01 -0.16 -0.02 -0.04 2.34 2.12 1smgA18 GLU 88 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 1smgA18 ASP 89 H -0.03 0.13 0.04 -0.55 8.40 7.99 1smgA18 ASP 89 HA -0.02 0.22 0.58 -0.75 4.63 4.66 1smgA18 ASP 89 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 1smgA18 ASP 89 HB3 -0.03 0.04 0.01 -0.04 2.70 2.68 1smgA18 ALA 90 H -0.01 0.01 -0.51 -0.55 8.40 7.34 1smgA18 ALA 90 HA -0.01 0.02 0.12 -0.75 4.34 3.72 1smgA18 ALA 90 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.40