============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 5 0.900 8.069 23.655 -26.675 -99.200 -91.000 PHE 11 1.000 3.723 7.846 -27.268 -99.200 -91.000 HIS 12 0.900 1.280 14.274 -21.794 -99.200 -91.000 PHE 16 1.000 4.965 5.185 -11.530 -99.200 -91.000 TRP 29 1.040 -6.587 -13.071 -11.792 -99.200 -91.000 TRP6 29 1.020 -7.816 -13.696 -9.882 -99.200 -91.000 HIS 34 0.900 -4.190 0.646 -19.565 -99.200 -91.000 HIS 39 0.900 -8.525 11.611 -7.368 -99.200 -91.000 TRP 49 1.040 -11.436 -9.341 -12.366 -99.200 -91.000 TRP6 49 1.020 -9.665 -9.282 -10.810 -99.200 -91.000 PHE 57 1.000 -11.019 -7.800 -6.408 -99.200 -91.000 TYR 62 0.840 6.394 -7.110 -6.300 -99.200 -91.000 TRP 77 1.040 -15.172 2.003 -13.067 -99.200 -91.000 TRP6 77 1.020 -14.094 1.913 -15.164 -99.200 -91.000 PHE 85 1.000 -9.516 -3.333 -9.494 -99.200 -91.000 HIS 89 0.900 -4.609 1.497 5.012 -99.200 -91.000 HIS 97 0.900 8.012 3.970 -1.865 -99.200 -91.000 HIS 123 0.900 -8.863 2.645 -26.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywuA9 MET 1 H -0.00 0.00 0.07 -0.55 8.47 7.99 1ywuA9 MET 1 HA 0.01 -0.13 0.19 -0.75 4.52 3.83 1ywuA9 MET 1 HB2 0.01 0.02 -0.08 -0.04 2.15 2.06 1ywuA9 MET 1 HB3 0.02 0.00 -0.13 -0.04 2.03 1.88 1ywuA9 MET 1 HG2 -0.00 -0.06 0.01 -0.04 2.63 2.54 1ywuA9 MET 1 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.52 1ywuA9 MET 1 HE3 -0.19 -0.00 -0.00 -0.04 2.10 1.87 1ywuA9 SER 2 H 0.01 0.06 0.09 -0.55 8.46 8.08 1ywuA9 SER 2 HA 0.01 0.21 0.70 -0.75 4.49 4.66 1ywuA9 SER 2 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 1ywuA9 SER 2 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1ywuA9 ASP 3 H 0.02 0.03 0.08 -0.55 8.40 7.99 1ywuA9 ASP 3 HA 0.02 0.23 0.92 -0.75 4.63 5.04 1ywuA9 ASP 3 HB2 0.01 0.03 -0.04 -0.04 2.71 2.67 1ywuA9 ASP 3 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 1ywuA9 GLN 4 H 0.04 0.25 0.03 -0.55 8.47 8.25 1ywuA9 GLN 4 HA 0.05 0.18 0.94 -0.75 4.36 4.78 1ywuA9 GLN 4 HB2 0.03 0.04 0.11 -0.04 2.15 2.30 1ywuA9 GLN 4 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 1ywuA9 GLN 4 HG2 0.04 0.03 -0.17 -0.04 2.40 2.25 1ywuA9 GLN 4 HG3 0.03 -0.01 -0.50 -0.04 2.39 1.86 1ywuA9 GLN 4 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 1ywuA9 GLN 4 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 1ywuA9 HIS 5 H 0.11 0.28 -0.06 -0.55 8.41 8.19 1ywuA9 HIS 5 HA -0.01 0.21 0.80 -0.75 4.63 4.88 1ywuA9 HIS 5 HB2 -0.00 0.05 -0.00 -0.04 3.26 3.26 1ywuA9 HIS 5 HB3 -0.00 0.03 0.19 -0.04 3.20 3.38 1ywuA9 HIS 5 HD2 -0.01 0.06 0.08 -0.04 6.97 7.06 1ywuA9 HIS 5 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.74 1ywuA9 ASP 6 H -0.06 0.27 -0.15 -0.55 8.40 7.91 1ywuA9 ASP 6 HA -0.09 0.08 0.34 -0.75 4.63 4.20 1ywuA9 ASP 6 HB2 -0.07 0.01 0.03 -0.04 2.71 2.64 1ywuA9 ASP 6 HB3 -0.12 0.12 0.06 -0.04 2.70 2.71 1ywuA9 GLU 7 H -0.41 -0.01 -0.55 -0.55 8.60 7.08 1ywuA9 GLU 7 HA -0.19 0.08 0.39 -0.75 4.29 3.83 1ywuA9 GLU 7 HB2 -0.35 -0.02 0.07 -0.04 2.09 1.74 1ywuA9 GLU 7 HB3 -0.84 -0.02 0.02 -0.04 1.99 1.11 1ywuA9 GLU 7 HG2 -0.12 0.07 -0.26 -0.04 2.34 1.99 1ywuA9 GLU 7 HG3 -0.11 0.00 0.03 -0.04 2.34 2.23 1ywuA9 ARG 8 H -0.23 0.20 -0.23 -0.55 8.46 7.65 1ywuA9 ARG 8 HA -0.07 0.19 0.71 -0.75 4.34 4.42 1ywuA9 ARG 8 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 1ywuA9 ARG 8 HB3 0.00 0.01 0.12 -0.04 1.80 1.88 1ywuA9 ARG 8 HG2 0.00 -0.09 -0.07 -0.04 1.67 1.47 1ywuA9 ARG 8 HG3 0.09 -0.01 -0.00 -0.04 1.67 1.71 1ywuA9 ARG 8 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 1ywuA9 ARG 8 HD3 -0.03 0.14 -0.21 -0.04 3.22 3.08 1ywuA9 ARG 9 H -0.13 0.07 -0.33 -0.55 8.46 7.51 1ywuA9 ARG 9 HA -0.09 0.14 0.76 -0.75 4.34 4.40 1ywuA9 ARG 9 HB2 -0.15 -0.04 0.11 -0.04 1.90 1.78 1ywuA9 ARG 9 HB3 -0.23 -0.01 0.11 -0.04 1.80 1.63 1ywuA9 ARG 9 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.64 1ywuA9 ARG 9 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1ywuA9 ARG 9 HD2 0.10 0.02 0.01 -0.04 3.22 3.32 1ywuA9 ARG 9 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.23 1ywuA9 ARG 10 H -0.21 0.07 0.07 -0.55 8.46 7.83 1ywuA9 ARG 10 HA -0.34 0.27 0.85 -0.75 4.34 4.36 1ywuA9 ARG 10 HB2 -0.03 0.03 0.02 -0.04 1.90 1.88 1ywuA9 ARG 10 HB3 -0.01 -0.16 0.17 -0.04 1.80 1.76 1ywuA9 ARG 10 HG2 -0.09 0.09 -0.15 -0.04 1.67 1.47 1ywuA9 ARG 10 HG3 -0.07 0.04 -0.44 -0.04 1.67 1.15 1ywuA9 ARG 10 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1ywuA9 ARG 10 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1ywuA9 PHE 11 H 0.04 0.16 0.07 -0.55 8.34 8.06 1ywuA9 PHE 11 HA -0.03 0.12 0.49 -0.75 4.62 4.45 1ywuA9 PHE 11 HB2 -0.01 0.01 0.23 -0.04 3.15 3.33 1ywuA9 PHE 11 HB3 0.00 0.03 0.10 -0.04 3.06 3.15 1ywuA9 PHE 11 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 1ywuA9 PHE 11 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1ywuA9 PHE 11 HZ -0.01 0.00 0.00 -0.04 7.32 7.27 1ywuA9 HIS 12 H -0.17 0.53 0.22 -0.55 8.41 8.44 1ywuA9 HIS 12 HA 0.05 0.08 0.61 -0.75 4.63 4.61 1ywuA9 HIS 12 HB2 0.02 0.06 0.04 -0.04 3.26 3.34 1ywuA9 HIS 12 HB3 0.02 -0.05 0.01 -0.04 3.20 3.14 1ywuA9 HIS 12 HD2 0.01 -0.04 0.16 -0.04 6.97 7.05 1ywuA9 HIS 12 HE1 -0.02 -0.07 0.02 -0.04 7.75 7.63 1ywuA9 ARG 13 H 0.11 0.40 0.33 -0.55 8.46 8.75 1ywuA9 ARG 13 HA 0.04 0.12 0.70 -0.75 4.34 4.44 1ywuA9 ARG 13 HB2 -0.00 0.01 0.02 -0.04 1.90 1.88 1ywuA9 ARG 13 HB3 0.07 0.02 -0.09 -0.04 1.80 1.76 1ywuA9 ARG 13 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 1ywuA9 ARG 13 HG3 0.06 0.15 0.16 -0.04 1.67 1.99 1ywuA9 ARG 13 HD2 -0.07 -0.08 -0.31 -0.04 3.22 2.72 1ywuA9 ARG 13 HD3 -0.10 0.02 -0.06 -0.04 3.22 3.03 1ywuA9 ILE 14 H -0.02 0.14 0.10 -0.55 8.25 7.92 1ywuA9 ILE 14 HA -0.09 0.14 0.60 -0.75 4.18 4.08 1ywuA9 ILE 14 HB -0.06 -0.09 0.29 -0.04 1.89 1.99 1ywuA9 ILE 14 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.42 1ywuA9 ILE 14 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.13 1ywuA9 ILE 14 HG23 -0.12 0.02 -0.01 -0.04 0.93 0.78 1ywuA9 ILE 14 HD13 0.03 0.04 -0.09 -0.04 0.88 0.82 1ywuA9 ALA 15 H -0.21 0.55 0.23 -0.55 8.40 8.42 1ywuA9 ALA 15 HA -0.60 -0.08 0.31 -0.75 4.34 3.22 1ywuA9 ALA 15 HB3 -0.17 0.10 -0.11 -0.04 1.41 1.20 1ywuA9 PHE 16 H -0.63 0.11 0.03 -0.55 8.34 7.30 1ywuA9 PHE 16 HA 0.01 0.23 0.61 -0.75 4.62 4.72 1ywuA9 PHE 16 HB2 0.00 0.01 -0.07 -0.04 3.15 3.05 1ywuA9 PHE 16 HB3 0.01 0.07 0.09 -0.04 3.06 3.18 1ywuA9 PHE 16 HD2 0.01 0.05 -0.13 -0.04 7.28 7.17 1ywuA9 PHE 16 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.23 1ywuA9 PHE 16 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1ywuA9 ASP 17 H -0.05 -0.04 -0.54 -0.55 8.40 7.22 1ywuA9 ASP 17 HA -0.01 -0.01 0.33 -0.75 4.63 4.18 1ywuA9 ASP 17 HB2 -0.01 0.02 -0.10 -0.04 2.71 2.58 1ywuA9 ASP 17 HB3 0.03 0.14 0.23 -0.04 2.70 3.06 1ywuA9 ALA 18 H 0.03 0.05 0.09 -0.55 8.40 8.03 1ywuA9 ALA 18 HA 0.07 0.28 0.89 -0.75 4.34 4.82 1ywuA9 ALA 18 HB3 0.13 0.10 -0.14 -0.04 1.41 1.47 1ywuA9 ASP 19 H 0.10 0.39 0.21 -0.55 8.40 8.56 1ywuA9 ASP 19 HA 0.05 0.11 0.69 -0.75 4.63 4.73 1ywuA9 ASP 19 HB2 0.10 -0.04 0.26 -0.04 2.71 3.00 1ywuA9 ASP 19 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1ywuA9 SER 20 H 0.06 0.33 0.30 -0.55 8.46 8.61 1ywuA9 SER 20 HA 0.10 0.35 1.11 -0.75 4.49 5.30 1ywuA9 SER 20 HB2 0.01 -0.04 -0.15 -0.04 3.95 3.73 1ywuA9 SER 20 HB3 0.03 -0.07 -0.13 -0.04 3.93 3.72 1ywuA9 GLU 21 H 0.11 0.65 0.32 -0.55 8.60 9.14 1ywuA9 GLU 21 HA 0.11 0.30 1.18 -0.75 4.29 5.12 1ywuA9 GLU 21 HB2 0.15 -0.04 0.05 -0.04 2.09 2.20 1ywuA9 GLU 21 HB3 0.13 -0.01 -0.11 -0.04 1.99 1.96 1ywuA9 GLU 21 HG2 0.09 0.02 -0.20 -0.04 2.34 2.21 1ywuA9 GLU 21 HG3 0.20 0.00 -0.23 -0.04 2.34 2.27 1ywuA9 ILE 22 H 0.18 0.72 0.35 -0.55 8.25 8.95 1ywuA9 ILE 22 HA 0.06 0.52 1.16 -0.75 4.18 5.16 1ywuA9 ILE 22 HB 0.16 -0.03 0.15 -0.04 1.89 2.14 1ywuA9 ILE 22 HG12 -0.29 0.02 -0.14 -0.04 1.49 1.04 1ywuA9 ILE 22 HG13 -0.12 -0.03 -0.22 -0.04 1.21 0.80 1ywuA9 ILE 22 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 1ywuA9 ILE 22 HD13 -0.61 -0.01 -0.15 -0.04 0.88 0.08 1ywuA9 LEU 23 H 0.16 0.58 0.29 -0.55 8.37 8.85 1ywuA9 LEU 23 HA 0.26 0.27 0.77 -0.75 4.35 4.89 1ywuA9 LEU 23 HB2 0.12 -0.07 0.13 -0.04 1.64 1.78 1ywuA9 LEU 23 HB3 0.12 0.08 -0.23 -0.04 1.64 1.57 1ywuA9 LEU 23 HG 0.10 0.06 -0.11 -0.04 1.64 1.65 1ywuA9 LEU 23 HD13 0.06 0.00 -0.10 -0.04 0.93 0.86 1ywuA9 LEU 23 HD23 0.11 0.00 -0.32 -0.04 0.89 0.65 1ywuA9 GLN 24 H 0.44 0.80 0.21 -0.55 8.47 9.37 1ywuA9 GLN 24 HA 0.30 0.31 0.89 -0.75 4.36 5.10 1ywuA9 GLN 24 HB2 0.51 -0.02 0.07 -0.04 2.15 2.67 1ywuA9 GLN 24 HB3 0.57 -0.04 0.29 -0.04 2.02 2.80 1ywuA9 GLN 24 HG2 0.12 -0.02 -0.00 -0.04 2.40 2.45 1ywuA9 GLN 24 HG3 0.10 0.13 0.01 -0.04 2.39 2.59 1ywuA9 GLN 24 HE21 0.08 -0.05 0.08 -0.04 6.97 7.04 1ywuA9 GLN 24 HE22 0.59 0.04 0.10 -0.04 7.69 8.38 1ywuA9 GLY 25 H 0.09 0.45 -0.15 -0.55 8.43 8.28 1ywuA9 GLY 25 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1ywuA9 GLY 25 HA3 0.03 0.07 0.50 -0.51 4.01 4.10 1ywuA9 GLU 26 H 0.06 0.46 0.25 -0.55 8.60 8.82 1ywuA9 GLU 26 HA 0.03 0.20 0.80 -0.75 4.29 4.56 1ywuA9 GLU 26 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 1ywuA9 GLU 26 HB3 0.01 0.02 -0.13 -0.04 1.99 1.85 1ywuA9 GLU 26 HG2 0.02 0.01 0.11 -0.04 2.34 2.44 1ywuA9 GLU 26 HG3 -0.01 0.01 -0.17 -0.04 2.34 2.13 1ywuA9 ARG 27 H 0.08 0.23 0.11 -0.55 8.46 8.33 1ywuA9 ARG 27 HA -0.13 0.15 0.70 -0.75 4.34 4.31 1ywuA9 ARG 27 HB2 -0.08 0.01 0.11 -0.04 1.90 1.90 1ywuA9 ARG 27 HB3 0.07 -0.02 0.19 -0.04 1.80 2.00 1ywuA9 ARG 27 HG2 -0.46 0.00 0.01 -0.04 1.67 1.18 1ywuA9 ARG 27 HG3 -1.60 0.00 -0.17 -0.04 1.67 -0.14 1ywuA9 ARG 27 HD2 -0.50 0.03 0.02 -0.04 3.22 2.73 1ywuA9 ARG 27 HD3 -0.45 -0.15 0.13 -0.04 3.22 2.70 1ywuA9 ARG 28 H -0.23 0.20 0.18 -0.55 8.46 8.05 1ywuA9 ARG 28 HA 0.14 0.18 0.67 -0.75 4.34 4.58 1ywuA9 ARG 28 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.90 1ywuA9 ARG 28 HB3 0.04 -0.00 -0.11 -0.04 1.80 1.70 1ywuA9 ARG 28 HG2 0.05 -0.01 -0.24 -0.04 1.67 1.43 1ywuA9 ARG 28 HG3 -0.02 0.07 -0.14 -0.04 1.67 1.53 1ywuA9 ARG 28 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1ywuA9 ARG 28 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.11 1ywuA9 TRP 29 H 0.45 0.69 0.31 -0.55 7.97 8.87 1ywuA9 TRP 29 HA 0.09 0.17 0.97 -0.75 4.62 5.10 1ywuA9 TRP 29 HB2 0.30 0.04 0.19 -0.04 3.23 3.73 1ywuA9 TRP 29 HB3 0.15 0.02 -0.10 -0.04 3.23 3.25 1ywuA9 TRP 29 HD1 0.18 0.00 -0.04 -0.04 7.22 7.32 1ywuA9 TRP 29 HE1 0.16 0.42 0.12 -0.04 10.20 10.86 1ywuA9 TRP 29 HE3 0.20 0.17 -0.04 -0.04 7.59 7.89 1ywuA9 TRP 29 HZ2 -0.06 0.05 -0.04 -0.04 7.44 7.35 1ywuA9 TRP 29 HZ3 -0.03 -0.00 0.05 -0.04 7.13 7.11 1ywuA9 TRP 29 HH2 -0.14 -0.00 0.02 -0.04 7.19 7.03 1ywuA9 GLU 30 H 0.13 0.20 0.10 -0.55 8.60 8.49 1ywuA9 GLU 30 HA 0.10 0.14 0.84 -0.75 4.29 4.61 1ywuA9 GLU 30 HB2 0.04 -0.02 0.09 -0.04 2.09 2.15 1ywuA9 GLU 30 HB3 0.06 -0.01 0.21 -0.04 1.99 2.20 1ywuA9 GLU 30 HG2 0.04 0.08 -0.17 -0.04 2.34 2.25 1ywuA9 GLU 30 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1ywuA9 VAL 31 H 0.07 0.58 0.42 -0.55 8.24 8.76 1ywuA9 VAL 31 HA 0.01 0.15 0.72 -0.75 4.13 4.26 1ywuA9 VAL 31 HB -0.07 -0.04 -0.13 -0.04 2.12 1.84 1ywuA9 VAL 31 HG13 -0.06 0.00 -0.31 -0.04 0.97 0.57 1ywuA9 VAL 31 HG23 -0.15 0.01 -0.17 -0.04 0.95 0.60 1ywuA9 LEU 32 H -0.02 0.38 0.23 -0.55 8.37 8.41 1ywuA9 LEU 32 HA 0.01 0.13 0.96 -0.75 4.35 4.70 1ywuA9 LEU 32 HB2 0.05 0.18 0.31 -0.04 1.64 2.14 1ywuA9 LEU 32 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1ywuA9 LEU 32 HG 0.01 0.01 -0.00 -0.04 1.64 1.62 1ywuA9 LEU 32 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1ywuA9 LEU 32 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1ywuA9 LEU 33 H -0.00 0.22 0.19 -0.55 8.37 8.23 1ywuA9 LEU 33 HA -0.01 -0.00 0.47 -0.75 4.35 4.05 1ywuA9 LEU 33 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1ywuA9 LEU 33 HB3 -0.04 -0.06 0.13 -0.04 1.64 1.63 1ywuA9 LEU 33 HG -0.12 0.12 -0.21 -0.04 1.64 1.39 1ywuA9 LEU 33 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1ywuA9 LEU 33 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.61 1ywuA9 HIS 34 H 0.03 0.10 0.17 -0.55 8.41 8.17 1ywuA9 HIS 34 HA -0.05 0.19 0.92 -0.75 4.63 4.94 1ywuA9 HIS 34 HB2 -0.06 -0.10 0.15 -0.04 3.26 3.21 1ywuA9 HIS 34 HB3 -0.04 0.04 0.09 -0.04 3.20 3.24 1ywuA9 HIS 34 HD2 -0.05 0.09 -0.09 -0.04 6.97 6.88 1ywuA9 HIS 34 HE1 0.02 -0.09 -0.04 -0.04 7.75 7.60 1ywuA9 ASP 35 H 0.09 0.72 0.30 -0.55 8.40 8.96 1ywuA9 ASP 35 HA -0.03 0.29 0.94 -0.75 4.63 5.08 1ywuA9 ASP 35 HB2 0.07 -0.03 0.04 -0.04 2.71 2.75 1ywuA9 ASP 35 HB3 0.04 0.05 -0.05 -0.04 2.70 2.69 1ywuA9 VAL 36 H -0.07 0.39 0.26 -0.55 8.24 8.27 1ywuA9 VAL 36 HA -0.02 0.07 1.20 -0.75 4.13 4.63 1ywuA9 VAL 36 HB -0.05 -0.07 -0.07 -0.04 2.12 1.89 1ywuA9 VAL 36 HG13 -0.10 0.04 -0.07 -0.04 0.97 0.80 1ywuA9 VAL 36 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1ywuA9 SER 37 H -0.03 0.65 0.43 -0.55 8.46 8.96 1ywuA9 SER 37 HA -0.11 0.19 0.86 -0.75 4.49 4.68 1ywuA9 SER 37 HB2 -0.46 0.16 0.19 -0.04 3.95 3.79 1ywuA9 SER 37 HB3 -0.09 0.07 -0.07 -0.04 3.93 3.79 1ywuA9 LEU 38 H -0.40 0.49 0.22 -0.55 8.37 8.14 1ywuA9 LEU 38 HA -0.05 0.11 0.56 -0.75 4.35 4.21 1ywuA9 LEU 38 HB2 -0.10 0.06 0.05 -0.04 1.64 1.62 1ywuA9 LEU 38 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 1ywuA9 LEU 38 HG -0.10 0.06 0.04 -0.04 1.64 1.60 1ywuA9 LEU 38 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1ywuA9 LEU 38 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1ywuA9 HIS 39 H -0.28 0.01 -0.43 -0.55 8.41 7.17 1ywuA9 HIS 39 HA 0.04 0.28 0.76 -0.75 4.63 4.95 1ywuA9 HIS 39 HB2 0.05 -0.10 -0.06 -0.04 3.26 3.11 1ywuA9 HIS 39 HB3 0.04 0.03 0.11 -0.04 3.20 3.34 1ywuA9 HIS 39 HD2 0.02 0.09 -0.33 -0.04 6.97 6.70 1ywuA9 HIS 39 HE1 0.02 -0.03 -0.92 -0.04 7.75 6.78 1ywuA9 GLY 40 H 0.02 0.17 -0.18 -0.55 8.43 7.90 1ywuA9 GLY 40 HA2 0.08 -0.04 0.54 -0.51 4.01 4.08 1ywuA9 GLY 40 HA3 0.10 0.12 0.35 -0.51 4.01 4.07 1ywuA9 ILE 41 H 0.07 0.67 0.28 -0.55 8.25 8.72 1ywuA9 ILE 41 HA 0.01 0.10 1.16 -0.75 4.18 4.69 1ywuA9 ILE 41 HB 0.01 0.02 -0.12 -0.04 1.89 1.75 1ywuA9 ILE 41 HG12 -0.00 0.01 -0.45 -0.04 1.49 1.01 1ywuA9 ILE 41 HG13 -0.02 0.01 -0.10 -0.04 1.21 1.07 1ywuA9 ILE 41 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.89 1ywuA9 ILE 41 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.62 1ywuA9 LEU 42 H -0.00 0.62 0.39 -0.55 8.37 8.83 1ywuA9 LEU 42 HA -0.19 0.31 1.16 -0.75 4.35 4.89 1ywuA9 LEU 42 HB2 0.01 0.01 0.07 -0.04 1.64 1.68 1ywuA9 LEU 42 HB3 0.02 0.13 0.28 -0.04 1.64 2.02 1ywuA9 LEU 42 HG -0.12 -0.05 -0.20 -0.04 1.64 1.22 1ywuA9 LEU 42 HD13 -0.26 0.04 -0.18 -0.04 0.93 0.49 1ywuA9 LEU 42 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 1ywuA9 VAL 43 H -0.18 0.70 0.38 -0.55 8.24 8.58 1ywuA9 VAL 43 HA -0.00 0.11 0.99 -0.75 4.13 4.47 1ywuA9 VAL 43 HB -0.08 0.10 -0.01 -0.04 2.12 2.08 1ywuA9 VAL 43 HG13 -0.04 -0.05 -0.25 -0.04 0.97 0.58 1ywuA9 VAL 43 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.74 1ywuA9 GLY 44 H -0.03 0.62 0.25 -0.55 8.43 8.73 1ywuA9 GLY 44 HA2 -0.26 0.35 1.18 -0.51 4.01 4.78 1ywuA9 GLY 44 HA3 -0.19 -0.00 0.37 -0.51 4.01 3.67 1ywuA9 GLN 45 H -0.20 0.49 0.12 -0.55 8.47 8.33 1ywuA9 GLN 45 HA -0.07 0.19 0.92 -0.75 4.36 4.65 1ywuA9 GLN 45 HB2 -0.24 -0.06 -0.20 -0.04 2.15 1.62 1ywuA9 GLN 45 HB3 -0.33 0.01 0.07 -0.04 2.02 1.72 1ywuA9 GLN 45 HG2 -0.01 -0.11 -0.20 -0.04 2.40 2.05 1ywuA9 GLN 45 HG3 0.00 0.11 -0.02 -0.04 2.39 2.44 1ywuA9 GLN 45 HE21 -0.05 0.07 -0.29 -0.04 6.97 6.65 1ywuA9 GLN 45 HE22 -0.14 -0.05 -0.17 -0.04 7.69 7.29 1ywuA9 PRO 46 HA -0.02 0.15 0.59 -0.51 4.44 4.65 1ywuA9 PRO 46 HB2 0.00 0.02 0.24 -0.04 2.28 2.50 1ywuA9 PRO 46 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1ywuA9 PRO 46 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 1ywuA9 PRO 46 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1ywuA9 PRO 46 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 1ywuA9 PRO 46 HD3 -0.03 0.12 -0.08 -0.04 3.65 3.61 1ywuA9 GLN 47 H 0.01 0.46 -0.65 -0.55 8.47 7.74 1ywuA9 GLN 47 HA 0.09 0.18 0.83 -0.75 4.36 4.70 1ywuA9 GLN 47 HB2 0.19 -0.01 -0.16 -0.04 2.15 2.13 1ywuA9 GLN 47 HB3 0.22 -0.03 0.06 -0.04 2.02 2.24 1ywuA9 GLN 47 HG2 0.09 0.06 -0.10 -0.04 2.40 2.40 1ywuA9 GLN 47 HG3 0.07 -0.10 -0.40 -0.04 2.39 1.92 1ywuA9 GLN 47 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.91 1ywuA9 GLN 47 HE22 0.09 0.20 0.10 -0.04 7.69 8.03 1ywuA9 ASP 48 H 0.18 0.11 0.11 -0.55 8.40 8.25 1ywuA9 ASP 48 HA 0.15 0.10 0.59 -0.75 4.63 4.72 1ywuA9 ASP 48 HB2 0.16 -0.03 0.16 -0.04 2.71 2.96 1ywuA9 ASP 48 HB3 0.22 0.00 -0.02 -0.04 2.70 2.85 1ywuA9 TRP 49 H 0.19 0.24 0.21 -0.55 7.97 8.06 1ywuA9 TRP 49 HA -0.47 0.11 0.80 -0.75 4.62 4.31 1ywuA9 TRP 49 HB2 -0.32 0.06 -0.23 -0.04 3.23 2.69 1ywuA9 TRP 49 HB3 -0.19 0.08 -0.02 -0.04 3.23 3.06 1ywuA9 TRP 49 HD1 -0.21 0.09 -0.32 -0.04 7.22 6.74 1ywuA9 TRP 49 HE1 -0.29 0.02 -0.16 -0.04 10.20 9.73 1ywuA9 TRP 49 HE3 -1.84 0.09 -0.05 -0.04 7.59 5.76 1ywuA9 TRP 49 HZ2 -1.38 0.02 -0.10 -0.04 7.44 5.93 1ywuA9 TRP 49 HZ3 -0.75 0.04 -0.04 -0.04 7.13 6.34 1ywuA9 TRP 49 HH2 -0.97 -0.00 -0.12 -0.04 7.19 6.05 1ywuA9 ASN 50 H -1.62 0.08 0.07 -0.55 8.53 6.52 1ywuA9 ASN 50 HA -0.27 0.21 0.71 -0.75 4.76 4.65 1ywuA9 ASN 50 HB2 -0.20 0.07 0.09 -0.04 2.88 2.80 1ywuA9 ASN 50 HB3 -0.74 -0.16 0.24 -0.04 2.79 2.08 1ywuA9 ASN 50 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 1ywuA9 ASN 50 HD22 -0.11 0.01 0.08 -0.04 7.74 7.68 1ywuA9 GLY 51 H -1.05 0.07 0.12 -0.55 8.43 7.02 1ywuA9 GLY 51 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 1ywuA9 GLY 51 HA3 -0.06 0.21 0.39 -0.51 4.01 4.05 1ywuA9 ASP 52 H -0.10 -0.07 -0.03 -0.55 8.40 7.66 1ywuA9 ASP 52 HA 0.00 0.24 0.60 -0.75 4.63 4.72 1ywuA9 ASP 52 HB2 -0.05 0.06 0.05 -0.04 2.71 2.73 1ywuA9 ASP 52 HB3 -0.06 -0.03 0.18 -0.04 2.70 2.75 1ywuA9 PRO 53 HA 0.05 0.07 0.29 -0.51 4.44 4.34 1ywuA9 PRO 53 HB2 0.04 0.02 0.15 -0.04 2.28 2.45 1ywuA9 PRO 53 HB3 0.09 0.13 0.13 -0.04 2.02 2.33 1ywuA9 PRO 53 HG2 0.02 -0.00 -0.01 -0.04 2.03 2.00 1ywuA9 PRO 53 HG3 0.05 0.08 0.09 -0.04 2.03 2.20 1ywuA9 PRO 53 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1ywuA9 PRO 53 HD3 0.06 0.44 0.38 -0.04 3.65 4.48 1ywuA9 GLN 54 H -0.05 0.00 -0.94 -0.55 8.47 6.93 1ywuA9 GLN 54 HA -0.05 0.21 0.82 -0.75 4.36 4.59 1ywuA9 GLN 54 HB2 -0.04 -0.02 -0.05 -0.04 2.15 1.99 1ywuA9 GLN 54 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 1ywuA9 GLN 54 HG2 -0.02 -0.06 -0.13 -0.04 2.40 2.15 1ywuA9 GLN 54 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 1ywuA9 GLN 54 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 1ywuA9 GLN 54 HE22 0.00 -0.02 -0.11 -0.04 7.69 7.52 1ywuA9 ARG 55 H -0.20 0.42 -0.09 -0.55 8.46 8.04 1ywuA9 ARG 55 HA -0.17 0.22 0.93 -0.75 4.34 4.57 1ywuA9 ARG 55 HB2 -0.29 0.04 0.21 -0.04 1.90 1.82 1ywuA9 ARG 55 HB3 -0.19 -0.01 0.00 -0.04 1.80 1.56 1ywuA9 ARG 55 HG2 -0.09 -0.11 -0.14 -0.04 1.67 1.30 1ywuA9 ARG 55 HG3 -0.05 -0.04 -0.00 -0.04 1.67 1.53 1ywuA9 ARG 55 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1ywuA9 ARG 55 HD3 -0.08 0.22 -0.05 -0.04 3.22 3.27 1ywuA9 PRO 56 HA -0.22 0.03 0.44 -0.51 4.44 4.18 1ywuA9 PRO 56 HB2 -0.05 0.01 -0.04 -0.04 2.28 2.16 1ywuA9 PRO 56 HB3 -0.06 0.02 0.07 -0.04 2.02 2.00 1ywuA9 PRO 56 HG2 -0.07 -0.03 0.11 -0.04 2.03 2.01 1ywuA9 PRO 56 HG3 -0.06 0.05 0.07 -0.04 2.03 2.05 1ywuA9 PRO 56 HD2 -0.12 0.06 0.27 -0.04 3.68 3.85 1ywuA9 PRO 56 HD3 -0.11 0.24 0.02 -0.04 3.65 3.76 1ywuA9 PHE 57 H -0.01 0.38 0.37 -0.55 8.34 8.52 1ywuA9 PHE 57 HA 0.07 0.27 0.88 -0.75 4.62 5.08 1ywuA9 PHE 57 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 1ywuA9 PHE 57 HB3 -0.09 -0.05 -0.09 -0.04 3.06 2.79 1ywuA9 PHE 57 HD2 0.31 -0.05 -0.13 -0.04 7.28 7.36 1ywuA9 PHE 57 HE2 -0.01 -0.06 -0.10 -0.04 7.38 7.17 1ywuA9 PHE 57 HZ -0.21 -0.27 -0.06 -0.04 7.32 6.75 1ywuA9 GLU 58 H 0.20 0.43 0.30 -0.55 8.60 8.99 1ywuA9 GLU 58 HA 0.04 0.18 1.08 -0.75 4.29 4.84 1ywuA9 GLU 58 HB2 0.09 -0.04 0.23 -0.04 2.09 2.33 1ywuA9 GLU 58 HB3 0.04 0.00 -0.04 -0.04 1.99 1.95 1ywuA9 GLU 58 HG2 0.05 0.05 -0.16 -0.04 2.34 2.24 1ywuA9 GLU 58 HG3 0.04 0.02 -0.02 -0.04 2.34 2.34 1ywuA9 ALA 59 H -0.01 0.58 0.29 -0.55 8.40 8.72 1ywuA9 ALA 59 HA -0.06 0.23 0.96 -0.75 4.34 4.72 1ywuA9 ALA 59 HB3 -0.08 -0.02 0.04 -0.04 1.41 1.31 1ywuA9 ARG 60 H 0.01 0.81 0.28 -0.55 8.46 9.00 1ywuA9 ARG 60 HA -0.07 0.14 0.97 -0.75 4.34 4.64 1ywuA9 ARG 60 HB2 0.01 -0.02 -0.04 -0.04 1.90 1.81 1ywuA9 ARG 60 HB3 0.06 -0.04 0.21 -0.04 1.80 1.99 1ywuA9 ARG 60 HG2 -0.43 0.01 -0.18 -0.04 1.67 1.04 1ywuA9 ARG 60 HG3 -0.18 -0.02 -0.06 -0.04 1.67 1.37 1ywuA9 ARG 60 HD2 -0.04 0.01 -0.08 -0.04 3.22 3.07 1ywuA9 ARG 60 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1ywuA9 LEU 61 H -0.08 0.70 0.25 -0.55 8.37 8.69 1ywuA9 LEU 61 HA 0.05 0.23 0.85 -0.75 4.35 4.73 1ywuA9 LEU 61 HB2 0.02 -0.07 0.22 -0.04 1.64 1.77 1ywuA9 LEU 61 HB3 0.07 -0.01 -0.11 -0.04 1.64 1.55 1ywuA9 LEU 61 HG 0.00 0.05 -0.24 -0.04 1.64 1.41 1ywuA9 LEU 61 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1ywuA9 LEU 61 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.66 1ywuA9 TYR 62 H 0.23 0.87 0.31 -0.55 8.29 9.15 1ywuA9 TYR 62 HA -0.01 0.13 0.92 -0.75 4.56 4.85 1ywuA9 TYR 62 HB2 0.01 -0.05 0.29 -0.04 3.06 3.26 1ywuA9 TYR 62 HB3 -0.00 0.09 0.06 -0.04 2.98 3.09 1ywuA9 TYR 62 HD2 0.00 0.20 0.01 -0.04 7.15 7.33 1ywuA9 TYR 62 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 1ywuA9 LEU 63 H -0.00 0.59 0.30 -0.55 8.37 8.71 1ywuA9 LEU 63 HA 0.05 0.18 0.88 -0.75 4.35 4.70 1ywuA9 LEU 63 HB2 -0.10 0.03 0.01 -0.04 1.64 1.54 1ywuA9 LEU 63 HB3 -0.09 -0.00 0.01 -0.04 1.64 1.52 1ywuA9 LEU 63 HG -0.16 -0.01 -0.11 -0.04 1.64 1.32 1ywuA9 LEU 63 HD13 0.15 0.01 -0.07 -0.04 0.93 0.98 1ywuA9 LEU 63 HD23 0.11 -0.03 -0.40 -0.04 0.89 0.53 1ywuA9 GLY 64 H 0.03 0.30 0.15 -0.55 8.43 8.37 1ywuA9 GLY 64 HA2 0.01 0.22 0.53 -0.51 4.01 4.27 1ywuA9 GLY 64 HA3 -0.02 -0.10 0.37 -0.51 4.01 3.75 1ywuA9 LEU 65 H 0.01 0.13 0.16 -0.55 8.37 8.13 1ywuA9 LEU 65 HA 0.06 0.21 0.61 -0.75 4.35 4.48 1ywuA9 LEU 65 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 1ywuA9 LEU 65 HB3 0.02 0.06 0.02 -0.04 1.64 1.69 1ywuA9 LEU 65 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1ywuA9 LEU 65 HD13 0.01 0.02 -0.03 -0.04 0.93 0.90 1ywuA9 LEU 65 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1ywuA9 ASP 66 H -0.00 -0.04 0.06 -0.55 8.40 7.87 1ywuA9 ASP 66 HA 0.01 0.29 0.86 -0.75 4.63 5.03 1ywuA9 ASP 66 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 1ywuA9 ASP 66 HB3 0.01 0.01 -0.00 -0.04 2.70 2.67 1ywuA9 VAL 67 H -0.05 -0.14 -0.13 -0.55 8.24 7.37 1ywuA9 VAL 67 HA -0.32 0.13 0.41 -0.75 4.13 3.59 1ywuA9 VAL 67 HB -0.13 -0.10 0.04 -0.04 2.12 1.89 1ywuA9 VAL 67 HG13 -0.43 0.03 -0.14 -0.04 0.97 0.39 1ywuA9 VAL 67 HG23 -0.11 0.00 -0.01 -0.04 0.95 0.79 1ywuA9 LEU 68 H -0.16 0.32 0.28 -0.55 8.37 8.26 1ywuA9 LEU 68 HA -0.17 0.30 1.02 -0.75 4.35 4.75 1ywuA9 LEU 68 HB2 -0.14 0.06 -0.19 -0.04 1.64 1.33 1ywuA9 LEU 68 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.57 1ywuA9 LEU 68 HG -0.15 -0.07 -0.33 -0.04 1.64 1.05 1ywuA9 LEU 68 HD13 -0.64 0.08 -0.21 -0.04 0.93 0.11 1ywuA9 LEU 68 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.63 1ywuA9 ILE 69 H -0.08 0.81 0.29 -0.55 8.25 8.71 1ywuA9 ILE 69 HA 0.09 0.08 1.03 -0.75 4.18 4.63 1ywuA9 ILE 69 HB 0.05 -0.02 0.13 -0.04 1.89 2.02 1ywuA9 ILE 69 HG12 0.15 0.03 -0.06 -0.04 1.49 1.56 1ywuA9 ILE 69 HG13 -0.02 -0.02 -0.27 -0.04 1.21 0.87 1ywuA9 ILE 69 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 1ywuA9 ILE 69 HD13 0.12 0.01 -0.15 -0.04 0.88 0.82 1ywuA9 ARG 70 H 0.04 0.12 0.18 -0.55 8.46 8.25 1ywuA9 ARG 70 HA -0.01 0.53 1.18 -0.75 4.34 5.28 1ywuA9 ARG 70 HB2 0.01 0.04 0.02 -0.04 1.90 1.93 1ywuA9 ARG 70 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.67 1ywuA9 ARG 70 HG2 0.03 -0.05 0.11 -0.04 1.67 1.72 1ywuA9 ARG 70 HG3 0.05 -0.07 0.01 -0.04 1.67 1.62 1ywuA9 ARG 70 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 1ywuA9 ARG 70 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 1ywuA9 MET 71 H 0.02 0.49 0.30 -0.55 8.47 8.74 1ywuA9 MET 71 HA 0.07 0.15 0.82 -0.75 4.52 4.80 1ywuA9 MET 71 HB2 0.04 0.04 -0.13 -0.04 2.15 2.05 1ywuA9 MET 71 HB3 0.03 0.02 -0.13 -0.04 2.03 1.91 1ywuA9 MET 71 HG2 0.01 0.04 -0.10 -0.04 2.63 2.54 1ywuA9 MET 71 HG3 0.00 -0.06 -0.06 -0.04 2.56 2.40 1ywuA9 MET 71 HE3 0.02 0.02 -0.18 -0.04 2.10 1.92 1ywuA9 GLU 72 H 0.12 0.77 0.30 -0.55 8.60 9.24 1ywuA9 GLU 72 HA 0.05 0.15 0.85 -0.75 4.29 4.59 1ywuA9 GLU 72 HB2 0.05 0.03 0.18 -0.04 2.09 2.31 1ywuA9 GLU 72 HB3 0.13 -0.22 0.35 -0.04 1.99 2.21 1ywuA9 GLU 72 HG2 0.05 0.02 -0.17 -0.04 2.34 2.20 1ywuA9 GLU 72 HG3 0.02 0.06 0.02 -0.04 2.34 2.39 1ywuA9 ILE 73 H 0.06 0.68 0.42 -0.55 8.25 8.86 1ywuA9 ILE 73 HA 0.10 0.25 1.09 -0.75 4.18 4.87 1ywuA9 ILE 73 HB 0.17 -0.04 -0.18 -0.04 1.89 1.80 1ywuA9 ILE 73 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.46 1ywuA9 ILE 73 HG13 -0.01 -0.04 -0.13 -0.04 1.21 0.98 1ywuA9 ILE 73 HG23 0.04 -0.02 -0.43 -0.04 0.93 0.47 1ywuA9 ILE 73 HD13 -0.56 -0.02 -0.23 -0.04 0.88 0.03 1ywuA9 SER 74 H 0.16 0.66 0.35 -0.55 8.46 9.09 1ywuA9 SER 74 HA 0.19 0.14 1.03 -0.75 4.49 5.09 1ywuA9 SER 74 HB2 0.08 -0.01 0.00 -0.04 3.95 3.99 1ywuA9 SER 74 HB3 0.11 -0.01 0.09 -0.04 3.93 4.07 1ywuA9 LEU 75 H 0.37 0.20 0.10 -0.55 8.37 8.49 1ywuA9 LEU 75 HA 0.07 -0.01 0.45 -0.75 4.35 4.11 1ywuA9 LEU 75 HB2 0.83 -0.02 -0.02 -0.04 1.64 2.39 1ywuA9 LEU 75 HB3 0.41 0.03 0.07 -0.04 1.64 2.12 1ywuA9 LEU 75 HG 0.06 0.05 -0.37 -0.04 1.64 1.33 1ywuA9 LEU 75 HD13 -0.65 -0.02 -0.22 -0.04 0.93 0.01 1ywuA9 LEU 75 HD23 0.35 0.03 -0.13 -0.04 0.89 1.10 1ywuA9 ALA 76 H -0.17 0.29 0.47 -0.55 8.40 8.44 1ywuA9 ALA 76 HA 0.10 0.14 0.76 -0.75 4.34 4.58 1ywuA9 ALA 76 HB3 0.15 0.02 0.10 -0.04 1.41 1.63 1ywuA9 TRP 77 H -0.42 0.43 0.30 -0.55 7.97 7.73 1ywuA9 TRP 77 HA -0.06 0.14 0.59 -0.75 4.62 4.54 1ywuA9 TRP 77 HB2 -0.06 0.00 0.03 -0.04 3.23 3.15 1ywuA9 TRP 77 HB3 -0.05 0.13 -0.12 -0.04 3.23 3.15 1ywuA9 TRP 77 HD1 -0.04 -0.02 -0.16 -0.04 7.22 6.96 1ywuA9 TRP 77 HE1 -0.03 -0.04 -0.14 -0.04 10.20 9.94 1ywuA9 TRP 77 HE3 -0.09 0.01 -0.27 -0.04 7.59 7.19 1ywuA9 TRP 77 HZ2 -0.04 0.12 -0.07 -0.04 7.44 7.40 1ywuA9 TRP 77 HZ3 -0.09 0.04 -0.04 -0.04 7.13 7.00 1ywuA9 TRP 77 HH2 -0.07 0.02 -0.07 -0.04 7.19 7.04 1ywuA9 ALA 78 H 0.14 0.28 0.12 -0.55 8.40 8.39 1ywuA9 ALA 78 HA -0.29 0.17 0.86 -0.75 4.34 4.33 1ywuA9 ALA 78 HB3 -0.18 0.01 -0.05 -0.04 1.41 1.16 1ywuA9 ARG 79 H 0.06 0.74 0.27 -0.55 8.46 8.98 1ywuA9 ARG 79 HA 0.06 0.15 0.85 -0.75 4.34 4.65 1ywuA9 ARG 79 HB2 0.18 0.03 -0.20 -0.04 1.90 1.86 1ywuA9 ARG 79 HB3 0.22 -0.01 0.03 -0.04 1.80 2.00 1ywuA9 ARG 79 HG2 0.05 -0.02 -0.09 -0.04 1.67 1.57 1ywuA9 ARG 79 HG3 0.04 0.02 0.10 -0.04 1.67 1.80 1ywuA9 ARG 79 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 1ywuA9 ARG 79 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1ywuA9 ASP 80 H 0.02 0.19 0.11 -0.55 8.40 8.18 1ywuA9 ASP 80 HA -0.00 0.06 0.40 -0.75 4.63 4.34 1ywuA9 ASP 80 HB2 0.01 0.01 -0.08 -0.04 2.71 2.62 1ywuA9 ASP 80 HB3 0.00 -0.03 0.28 -0.04 2.70 2.91 1ywuA9 GLY 81 H -0.05 0.18 0.42 -0.55 8.43 8.43 1ywuA9 GLY 81 HA2 -0.09 0.22 0.55 -0.51 4.01 4.18 1ywuA9 GLY 81 HA3 -0.09 -0.00 0.30 -0.51 4.01 3.71 1ywuA9 LEU 82 H -0.07 0.50 0.31 -0.55 8.37 8.56 1ywuA9 LEU 82 HA -0.28 0.32 1.11 -0.75 4.35 4.75 1ywuA9 LEU 82 HB2 0.06 0.03 0.20 -0.04 1.64 1.89 1ywuA9 LEU 82 HB3 -0.13 0.02 0.03 -0.04 1.64 1.52 1ywuA9 LEU 82 HG -0.10 -0.12 -0.07 -0.04 1.64 1.31 1ywuA9 LEU 82 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1ywuA9 LEU 82 HD23 -0.44 0.02 -0.11 -0.04 0.89 0.32 1ywuA9 LEU 83 H -0.40 0.77 0.37 -0.55 8.37 8.57 1ywuA9 LEU 83 HA -0.78 0.18 1.18 -0.75 4.35 4.18 1ywuA9 LEU 83 HB2 -0.48 -0.07 0.06 -0.04 1.64 1.12 1ywuA9 LEU 83 HB3 -1.06 0.02 -0.04 -0.04 1.64 0.52 1ywuA9 LEU 83 HG -0.48 0.03 -0.38 -0.04 1.64 0.77 1ywuA9 LEU 83 HD13 -0.50 0.03 -0.20 -0.04 0.93 0.22 1ywuA9 LEU 83 HD23 -1.03 0.01 -0.15 -0.04 0.89 -0.32 1ywuA9 GLY 84 H -1.69 0.71 0.33 -0.55 8.43 7.24 1ywuA9 GLY 84 HA2 -0.63 0.25 1.08 -0.51 4.01 4.21 1ywuA9 GLY 84 HA3 -1.60 0.00 0.36 -0.51 4.01 2.26 1ywuA9 PHE 85 H -0.08 0.79 0.36 -0.55 8.34 8.86 1ywuA9 PHE 85 HA -0.10 0.06 1.02 -0.75 4.62 4.85 1ywuA9 PHE 85 HB2 -0.08 -0.03 0.03 -0.04 3.15 3.02 1ywuA9 PHE 85 HB3 0.01 0.00 -0.16 -0.04 3.06 2.87 1ywuA9 PHE 85 HD2 -0.04 0.08 -0.25 -0.04 7.28 7.03 1ywuA9 PHE 85 HE2 -0.42 0.00 -0.15 -0.04 7.38 6.78 1ywuA9 PHE 85 HZ -0.97 0.00 -0.16 -0.04 7.32 6.15 1ywuA9 GLU 86 H 0.16 0.77 0.39 -0.55 8.60 9.37 1ywuA9 GLU 86 HA 0.11 0.16 1.03 -0.75 4.29 4.83 1ywuA9 GLU 86 HB2 0.11 -0.01 0.10 -0.04 2.09 2.24 1ywuA9 GLU 86 HB3 0.11 -0.03 0.16 -0.04 1.99 2.19 1ywuA9 GLU 86 HG2 0.09 0.04 -0.18 -0.04 2.34 2.26 1ywuA9 GLU 86 HG3 0.10 0.14 0.16 -0.04 2.34 2.71 1ywuA9 CYS 87 H 0.10 0.39 0.06 -0.55 8.50 8.50 1ywuA9 CYS 87 HA 0.08 0.08 0.51 -0.75 4.58 4.49 1ywuA9 CYS 87 HB2 0.07 0.10 -0.20 -0.04 2.97 2.90 1ywuA9 CYS 87 HB3 0.05 -0.02 -0.22 -0.04 2.97 2.74 1ywuA9 GLN 88 H 0.08 0.53 0.34 -0.55 8.47 8.88 1ywuA9 GLN 88 HA 0.07 0.18 0.84 -0.75 4.36 4.69 1ywuA9 GLN 88 HB2 0.08 0.02 0.15 -0.04 2.15 2.36 1ywuA9 GLN 88 HB3 0.08 -0.01 0.00 -0.04 2.02 2.05 1ywuA9 GLN 88 HG2 0.06 -0.00 -0.02 -0.04 2.40 2.39 1ywuA9 GLN 88 HG3 0.06 0.03 -0.03 -0.04 2.39 2.41 1ywuA9 GLN 88 HE21 0.07 0.02 -0.10 -0.04 6.97 6.92 1ywuA9 GLN 88 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 1ywuA9 HIS 89 H 0.14 0.31 0.20 -0.55 8.41 8.51 1ywuA9 HIS 89 HA 0.02 0.24 0.94 -0.75 4.63 5.08 1ywuA9 HIS 89 HB2 0.02 0.06 -0.01 -0.04 3.26 3.29 1ywuA9 HIS 89 HB3 0.02 -0.08 0.23 -0.04 3.20 3.33 1ywuA9 HIS 89 HD2 0.01 -0.11 -0.21 -0.04 6.97 6.61 1ywuA9 HIS 89 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1ywuA9 ILE 90 H -0.12 0.32 0.06 -0.55 8.25 7.96 1ywuA9 ILE 90 HA 0.02 0.12 1.06 -0.75 4.18 4.62 1ywuA9 ILE 90 HB -0.04 0.02 0.04 -0.04 1.89 1.87 1ywuA9 ILE 90 HG12 0.02 -0.04 -0.20 -0.04 1.49 1.23 1ywuA9 ILE 90 HG13 0.01 0.02 -0.28 -0.04 1.21 0.92 1ywuA9 ILE 90 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 1ywuA9 ILE 90 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 1ywuA9 ASP 91 H 0.02 0.39 0.26 -0.55 8.40 8.52 1ywuA9 ASP 91 HA -0.07 0.12 0.50 -0.75 4.63 4.43 1ywuA9 ASP 91 HB2 0.07 0.14 0.17 -0.04 2.71 3.05 1ywuA9 ASP 91 HB3 0.02 -0.15 0.22 -0.04 2.70 2.75 1ywuA9 LEU 92 H -0.05 0.22 0.24 -0.55 8.37 8.24 1ywuA9 LEU 92 HA -0.06 0.13 0.38 -0.75 4.35 4.04 1ywuA9 LEU 92 HB2 -0.04 -0.01 0.17 -0.04 1.64 1.71 1ywuA9 LEU 92 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 1ywuA9 LEU 92 HG -0.05 0.03 0.08 -0.04 1.64 1.66 1ywuA9 LEU 92 HD13 -0.07 0.02 0.11 -0.04 0.93 0.95 1ywuA9 LEU 92 HD23 -0.03 0.02 0.04 -0.04 0.89 0.88 1ywuA9 ASP 93 H -0.05 0.07 -0.17 -0.55 8.40 7.71 1ywuA9 ASP 93 HA -0.20 0.14 0.55 -0.75 4.63 4.37 1ywuA9 ASP 93 HB2 -0.06 0.05 0.11 -0.04 2.71 2.77 1ywuA9 ASP 93 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 1ywuA9 SER 94 H -0.03 0.03 -0.20 -0.55 8.46 7.71 1ywuA9 SER 94 HA 0.19 0.13 0.51 -0.75 4.49 4.56 1ywuA9 SER 94 HB2 0.02 0.17 0.24 -0.04 3.95 4.34 1ywuA9 SER 94 HB3 0.07 -0.03 0.14 -0.04 3.93 4.06 1ywuA9 ILE 95 H -0.04 0.69 -0.09 -0.55 8.25 8.25 1ywuA9 ILE 95 HA 0.00 0.03 0.42 -0.75 4.18 3.88 1ywuA9 ILE 95 HB -0.05 0.09 0.12 -0.04 1.89 2.01 1ywuA9 ILE 95 HG12 -0.02 -0.03 -0.06 -0.04 1.49 1.34 1ywuA9 ILE 95 HG13 -0.04 0.23 -0.26 -0.04 1.21 1.10 1ywuA9 ILE 95 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1ywuA9 ILE 95 HD13 -0.05 -0.00 -0.08 -0.04 0.88 0.72 1ywuA9 SER 96 H -0.11 0.50 -0.27 -0.55 8.46 8.03 1ywuA9 SER 96 HA -0.05 0.01 0.38 -0.75 4.49 4.07 1ywuA9 SER 96 HB2 -0.26 0.13 0.19 -0.04 3.95 3.96 1ywuA9 SER 96 HB3 -0.11 -0.04 0.05 -0.04 3.93 3.80 1ywuA9 HIS 97 H -0.26 0.48 -0.22 -0.55 8.41 7.87 1ywuA9 HIS 97 HA -0.05 0.02 0.41 -0.75 4.63 4.26 1ywuA9 HIS 97 HB2 -0.02 0.11 0.14 -0.04 3.26 3.45 1ywuA9 HIS 97 HB3 -0.06 -0.05 -0.07 -0.04 3.20 2.98 1ywuA9 HIS 97 HD2 -0.02 0.04 -0.07 -0.04 6.97 6.87 1ywuA9 HIS 97 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1ywuA9 LEU 98 H 0.08 0.63 -0.16 -0.55 8.37 8.38 1ywuA9 LEU 98 HA 0.11 -0.01 0.27 -0.75 4.35 3.97 1ywuA9 LEU 98 HB2 0.10 0.07 0.08 -0.04 1.64 1.85 1ywuA9 LEU 98 HB3 0.06 0.06 0.15 -0.04 1.64 1.86 1ywuA9 LEU 98 HG 0.08 -0.00 -0.12 -0.04 1.64 1.55 1ywuA9 LEU 98 HD13 0.08 -0.01 -0.27 -0.04 0.93 0.69 1ywuA9 LEU 98 HD23 0.30 -0.01 -0.08 -0.04 0.89 1.05 1ywuA9 ARG 99 H 0.02 0.73 -0.03 -0.55 8.46 8.64 1ywuA9 ARG 99 HA 0.04 -0.00 0.28 -0.75 4.34 3.90 1ywuA9 ARG 99 HB2 0.01 -0.00 0.08 -0.04 1.90 1.95 1ywuA9 ARG 99 HB3 0.00 0.06 0.12 -0.04 1.80 1.94 1ywuA9 ARG 99 HG2 0.01 -0.00 -0.26 -0.04 1.67 1.38 1ywuA9 ARG 99 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1ywuA9 ARG 99 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1ywuA9 ARG 99 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 1ywuA9 ARG 100 H 0.00 0.55 -0.16 -0.55 8.46 8.30 1ywuA9 ARG 100 HA 0.00 0.00 0.35 -0.75 4.34 3.94 1ywuA9 ARG 100 HB2 0.00 0.18 0.16 -0.04 1.90 2.20 1ywuA9 ARG 100 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.72 1ywuA9 ARG 100 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1ywuA9 ARG 100 HG3 -0.01 0.05 0.12 -0.04 1.67 1.78 1ywuA9 ARG 100 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1ywuA9 ARG 100 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1ywuA9 LEU 101 H -0.03 0.61 -0.17 -0.55 8.37 8.23 1ywuA9 LEU 101 HA -0.08 0.01 0.35 -0.75 4.35 3.89 1ywuA9 LEU 101 HB2 -0.19 0.04 0.12 -0.04 1.64 1.58 1ywuA9 LEU 101 HB3 -0.29 0.06 0.11 -0.04 1.64 1.48 1ywuA9 LEU 101 HG -0.40 -0.01 -0.16 -0.04 1.64 1.02 1ywuA9 LEU 101 HD13 -0.16 -0.01 0.03 -0.04 0.93 0.75 1ywuA9 LEU 101 HD23 -1.04 -0.02 -0.06 -0.04 0.89 -0.27 1ywuA9 VAL 102 H 0.02 0.52 -0.18 -0.55 8.24 8.05 1ywuA9 VAL 102 HA 0.10 0.06 0.44 -0.75 4.13 3.97 1ywuA9 VAL 102 HB 0.08 0.10 0.07 -0.04 2.12 2.33 1ywuA9 VAL 102 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.81 1ywuA9 VAL 102 HG23 0.28 0.07 -0.00 -0.04 0.95 1.25 1ywuA9 GLU 103 H 0.02 0.55 -0.14 -0.55 8.60 8.49 1ywuA9 GLU 103 HA 0.03 -0.05 0.39 -0.75 4.29 3.90 1ywuA9 GLU 103 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 1ywuA9 GLU 103 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 1ywuA9 GLU 103 HG2 0.01 0.03 -0.13 -0.04 2.34 2.22 1ywuA9 GLU 103 HG3 0.02 -0.06 0.04 -0.04 2.34 2.29 1ywuA9 LEU 104 H 0.00 0.68 -0.10 -0.55 8.37 8.41 1ywuA9 LEU 104 HA 0.01 0.01 0.41 -0.75 4.35 4.02 1ywuA9 LEU 104 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 1ywuA9 LEU 104 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.57 1ywuA9 LEU 104 HG -0.01 0.18 0.09 -0.04 1.64 1.86 1ywuA9 LEU 104 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 1ywuA9 LEU 104 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1ywuA9 ASN 105 H 0.02 0.23 -0.47 -0.55 8.53 7.76 1ywuA9 ASN 105 HA 0.02 0.12 0.65 -0.75 4.76 4.80 1ywuA9 ASN 105 HB2 0.05 0.06 0.16 -0.04 2.88 3.11 1ywuA9 ASN 105 HB3 0.05 -0.06 0.02 -0.04 2.79 2.76 1ywuA9 ASN 105 HD21 -0.01 0.59 0.16 -0.04 7.03 7.73 1ywuA9 ASN 105 HD22 -0.02 -0.09 0.01 -0.04 7.74 7.60 1ywuA9 LEU 106 H 0.03 0.38 -0.12 -0.55 8.37 8.12 1ywuA9 LEU 106 HA 0.04 -0.06 0.32 -0.75 4.35 3.89 1ywuA9 LEU 106 HB2 0.03 0.12 -0.37 -0.04 1.64 1.38 1ywuA9 LEU 106 HB3 0.03 0.01 0.28 -0.04 1.64 1.92 1ywuA9 LEU 106 HG 0.02 -0.01 0.05 -0.04 1.64 1.67 1ywuA9 LEU 106 HD13 0.03 -0.06 0.11 -0.04 0.93 0.97 1ywuA9 LEU 106 HD23 0.02 0.01 0.07 -0.04 0.89 0.96 1ywuA9 GLY 107 H 0.06 0.25 -0.25 -0.55 8.43 7.94 1ywuA9 GLY 107 HA2 0.07 0.15 0.36 -0.51 4.01 4.08 1ywuA9 GLY 107 HA3 0.09 0.04 0.26 -0.51 4.01 3.89 1ywuA9 ASP 108 H 0.06 0.61 -0.41 -0.55 8.40 8.11 1ywuA9 ASP 108 HA 0.04 -0.02 0.34 -0.75 4.63 4.23 1ywuA9 ASP 108 HB2 0.07 0.21 0.02 -0.04 2.71 2.97 1ywuA9 ASP 108 HB3 -0.03 -0.08 0.11 -0.04 2.70 2.66 1ywuA9 GLU 109 H 0.03 0.19 -0.04 -0.55 8.60 8.24 1ywuA9 GLU 109 HA 0.03 0.20 0.47 -0.75 4.29 4.24 1ywuA9 GLU 109 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 1ywuA9 GLU 109 HB3 0.04 0.04 -0.04 -0.04 1.99 2.00 1ywuA9 GLU 109 HG2 0.03 0.06 -0.10 -0.04 2.34 2.29 1ywuA9 GLU 109 HG3 0.04 -0.04 -0.15 -0.04 2.34 2.15 1ywuA9 GLU 110 H 0.01 0.05 -0.46 -0.55 8.60 7.66 1ywuA9 GLU 110 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1ywuA9 GLU 110 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 1ywuA9 GLU 110 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1ywuA9 GLU 110 HG2 -0.00 0.04 -0.07 -0.04 2.34 2.26 1ywuA9 GLU 110 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1ywuA9 LEU 111 H -0.01 0.22 -0.53 -0.55 8.37 7.50 1ywuA9 LEU 111 HA -0.02 0.11 0.29 -0.75 4.35 3.98 1ywuA9 LEU 111 HB2 -0.02 0.03 0.04 -0.04 1.64 1.66 1ywuA9 LEU 111 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1ywuA9 LEU 111 HG -0.06 0.02 0.04 -0.04 1.64 1.60 1ywuA9 LEU 111 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.79 1ywuA9 LEU 111 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.67 1ywuA9 LEU 112 H -0.00 0.26 -0.31 -0.55 8.37 7.76 1ywuA9 LEU 112 HA -0.05 0.15 0.35 -0.75 4.35 4.05 1ywuA9 LEU 112 HB2 -0.07 -0.18 0.24 -0.04 1.64 1.60 1ywuA9 LEU 112 HB3 -0.02 0.11 0.13 -0.04 1.64 1.82 1ywuA9 LEU 112 HG 0.00 0.22 0.07 -0.04 1.64 1.90 1ywuA9 LEU 112 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1ywuA9 LEU 112 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1ywuA9 GLU 113 H 0.02 0.30 -0.74 -0.55 8.60 7.63 1ywuA9 GLU 113 HA 0.09 0.12 0.80 -0.75 4.29 4.55 1ywuA9 GLU 113 HB2 0.04 -0.03 -0.08 -0.04 2.09 1.98 1ywuA9 GLU 113 HB3 0.05 0.08 0.03 -0.04 1.99 2.11 1ywuA9 GLU 113 HG2 0.11 0.05 0.17 -0.04 2.34 2.62 1ywuA9 GLU 113 HG3 0.13 -0.03 0.05 -0.04 2.34 2.45 1ywuA9 ARG 114 H 0.09 0.17 -0.32 -0.55 8.46 7.85 1ywuA9 ARG 114 HA 0.08 0.15 0.66 -0.75 4.34 4.48 1ywuA9 ARG 114 HB2 0.09 -0.22 0.08 -0.04 1.90 1.81 1ywuA9 ARG 114 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 1ywuA9 ARG 114 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 1ywuA9 ARG 114 HG3 0.04 0.21 0.08 -0.04 1.67 1.95 1ywuA9 ARG 114 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.14 1ywuA9 ARG 114 HD3 0.02 0.02 0.04 -0.04 3.22 3.25 1ywuA9 GLU 115 H 0.16 0.32 0.02 -0.55 8.60 8.56 1ywuA9 GLU 115 HA 0.41 0.09 0.28 -0.75 4.29 4.31 1ywuA9 GLU 115 HB2 -0.03 0.36 0.01 -0.04 2.09 2.38 1ywuA9 GLU 115 HB3 0.04 -0.05 -0.21 -0.04 1.99 1.73 1ywuA9 GLU 115 HG2 -0.01 0.10 -0.02 -0.04 2.34 2.37 1ywuA9 GLU 115 HG3 0.06 -0.30 -0.02 -0.04 2.34 2.03 1ywuA9 LEU 116 H 0.18 0.23 0.05 -0.55 8.37 8.28 1ywuA9 LEU 116 HA 0.17 0.11 0.31 -0.75 4.35 4.19 1ywuA9 LEU 116 HB2 0.18 0.05 -0.07 -0.04 1.64 1.76 1ywuA9 LEU 116 HB3 0.19 -0.03 0.06 -0.04 1.64 1.82 1ywuA9 LEU 116 HG 0.51 0.05 -0.29 -0.04 1.64 1.86 1ywuA9 LEU 116 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.80 1ywuA9 LEU 116 HD23 0.21 0.02 -0.22 -0.04 0.89 0.86 1ywuA9 ALA 117 H 0.10 0.09 -0.14 -0.55 8.40 7.90 1ywuA9 ALA 117 HA 0.01 0.16 0.37 -0.75 4.34 4.13 1ywuA9 ALA 117 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1ywuA9 LEU 118 H 0.08 0.09 -0.98 -0.55 8.37 7.02 1ywuA9 LEU 118 HA 0.01 0.20 0.74 -0.75 4.35 4.56 1ywuA9 LEU 118 HB2 0.06 -0.11 -0.06 -0.04 1.64 1.49 1ywuA9 LEU 118 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1ywuA9 LEU 118 HG 0.01 -0.11 -0.27 -0.04 1.64 1.24 1ywuA9 LEU 118 HD13 0.01 0.02 -0.21 -0.04 0.93 0.72 1ywuA9 LEU 118 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.80 1ywuA9 LEU 119 H 0.10 0.28 -0.22 -0.55 8.37 7.98 1ywuA9 LEU 119 HA 0.05 0.11 0.82 -0.75 4.35 4.58 1ywuA9 LEU 119 HB2 0.10 0.06 0.13 -0.04 1.64 1.89 1ywuA9 LEU 119 HB3 0.08 -0.03 -0.11 -0.04 1.64 1.54 1ywuA9 LEU 119 HG 0.03 0.06 -0.05 -0.04 1.64 1.65 1ywuA9 LEU 119 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 1ywuA9 LEU 119 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.51 1ywuA9 VAL 120 H 0.04 0.23 0.13 -0.55 8.24 8.09 1ywuA9 VAL 120 HA 0.08 0.14 0.90 -0.75 4.13 4.49 1ywuA9 VAL 120 HB 0.02 0.02 -0.06 -0.04 2.12 2.06 1ywuA9 VAL 120 HG13 0.02 0.02 0.01 -0.04 0.97 0.98 1ywuA9 VAL 120 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 1ywuA9 SER 121 H 0.11 0.11 0.05 -0.55 8.46 8.18 1ywuA9 SER 121 HA 0.15 0.05 0.18 -0.75 4.49 4.12 1ywuA9 SER 121 HB2 0.34 -0.10 0.06 -0.04 3.95 4.22 1ywuA9 SER 121 HB3 0.10 0.03 0.03 -0.04 3.93 4.04 1ywuA9 ALA 122 H 0.15 0.12 0.04 -0.55 8.40 8.17 1ywuA9 ALA 122 HA 0.08 0.11 0.38 -0.75 4.34 4.16 1ywuA9 ALA 122 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1ywuA9 HIS 123 H 0.24 -0.02 -0.44 -0.55 8.41 7.65 1ywuA9 HIS 123 HA 0.05 0.15 0.77 -0.75 4.63 4.84 1ywuA9 HIS 123 HB2 0.06 0.01 -0.00 -0.04 3.26 3.29 1ywuA9 HIS 123 HB3 0.07 -0.07 0.06 -0.04 3.20 3.22 1ywuA9 HIS 123 HD2 0.03 -0.05 -0.14 -0.04 6.97 6.76 1ywuA9 HIS 123 HE1 0.02 -0.00 -0.09 -0.04 7.75 7.64 1ywuA9 ASP 124 H -0.12 0.26 -0.01 -0.55 8.40 7.98 1ywuA9 ASP 124 HA -0.06 0.11 0.81 -0.75 4.63 4.74 1ywuA9 ASP 124 HB2 -0.03 -0.04 -0.03 -0.04 2.71 2.57 1ywuA9 ASP 124 HB3 -0.01 0.19 -0.11 -0.04 2.70 2.73 1ywuA9 ASP 125 H -0.07 0.20 0.01 -0.55 8.40 7.99 1ywuA9 ASP 125 HA -0.12 0.26 0.70 -0.75 4.63 4.72 1ywuA9 ASP 125 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1ywuA9 ASP 125 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69