============================================================================= 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 -5.089 16.921 -30.290 -99.200 -91.000 PHE 11 1.000 7.973 13.458 -20.666 -99.200 -91.000 HIS 12 0.900 -0.144 11.518 -24.136 -99.200 -91.000 PHE 16 1.000 4.222 3.183 -12.042 -99.200 -91.000 TRP 29 1.040 -6.808 -12.047 -11.121 -99.200 -91.000 TRP6 29 1.020 -7.390 -12.906 -9.004 -99.200 -91.000 HIS 34 0.900 -5.100 -0.179 -19.393 -99.200 -91.000 HIS 39 0.900 -8.475 9.767 -8.994 -99.200 -91.000 TRP 49 1.040 -12.512 -8.424 -11.409 -99.200 -91.000 TRP6 49 1.020 -10.404 -7.875 -10.505 -99.200 -91.000 PHE 57 1.000 -10.901 -7.473 -6.441 -99.200 -91.000 TYR 62 0.840 5.979 -6.767 -6.662 -99.200 -91.000 TRP 77 1.040 -15.220 3.075 -13.724 -99.200 -91.000 TRP6 77 1.020 -14.178 2.710 -15.808 -99.200 -91.000 PHE 85 1.000 -8.854 -2.653 -9.291 -99.200 -91.000 HIS 89 0.900 -4.811 1.060 4.824 -99.200 -91.000 HIS 97 0.900 8.189 4.051 -1.205 -99.200 -91.000 HIS 123 0.900 -7.717 1.447 -25.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywuA4 MET 1 H 0.02 0.00 0.01 -0.55 8.47 7.95 1ywuA4 MET 1 HA 0.01 -0.03 0.16 -0.75 4.52 3.92 1ywuA4 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 1ywuA4 MET 1 HB3 0.01 -0.15 0.08 -0.04 2.03 1.93 1ywuA4 MET 1 HG2 0.01 0.00 -0.01 -0.04 2.63 2.59 1ywuA4 MET 1 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.49 1ywuA4 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1ywuA4 SER 2 H 0.01 0.12 0.06 -0.55 8.46 8.10 1ywuA4 SER 2 HA 0.01 0.12 0.81 -0.75 4.49 4.68 1ywuA4 SER 2 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 1ywuA4 SER 2 HB3 0.00 0.03 -0.01 -0.04 3.93 3.92 1ywuA4 ASP 3 H 0.01 0.16 0.05 -0.55 8.40 8.08 1ywuA4 ASP 3 HA 0.02 0.11 0.27 -0.75 4.63 4.28 1ywuA4 ASP 3 HB2 0.02 -0.02 0.20 -0.04 2.71 2.87 1ywuA4 ASP 3 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 1ywuA4 GLN 4 H 0.01 0.54 0.23 -0.55 8.47 8.70 1ywuA4 GLN 4 HA 0.01 0.11 0.83 -0.75 4.36 4.56 1ywuA4 GLN 4 HB2 -0.02 -0.03 -0.08 -0.04 2.15 1.98 1ywuA4 GLN 4 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1ywuA4 GLN 4 HG2 -0.10 0.11 -0.15 -0.04 2.40 2.21 1ywuA4 GLN 4 HG3 -0.09 -0.01 0.01 -0.04 2.39 2.26 1ywuA4 GLN 4 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 1ywuA4 GLN 4 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1ywuA4 HIS 5 H 0.10 0.12 -0.02 -0.55 8.41 8.06 1ywuA4 HIS 5 HA -0.02 0.05 0.34 -0.75 4.63 4.24 1ywuA4 HIS 5 HB2 -0.02 0.03 0.09 -0.04 3.26 3.31 1ywuA4 HIS 5 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.18 1ywuA4 HIS 5 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1ywuA4 HIS 5 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1ywuA4 ASP 6 H 0.02 0.09 0.15 -0.55 8.40 8.11 1ywuA4 ASP 6 HA -0.13 0.01 0.43 -0.75 4.63 4.18 1ywuA4 ASP 6 HB2 -0.19 -0.01 0.17 -0.04 2.71 2.63 1ywuA4 ASP 6 HB3 -0.37 0.08 0.06 -0.04 2.70 2.43 1ywuA4 GLU 7 H -0.08 0.01 0.14 -0.55 8.60 8.12 1ywuA4 GLU 7 HA -0.08 0.23 0.33 -0.75 4.29 4.01 1ywuA4 GLU 7 HB2 -0.03 -0.23 0.24 -0.04 2.09 2.03 1ywuA4 GLU 7 HB3 -0.14 0.14 0.05 -0.04 1.99 1.99 1ywuA4 GLU 7 HG2 -0.03 0.05 0.07 -0.04 2.34 2.38 1ywuA4 GLU 7 HG3 -0.05 0.03 0.15 -0.04 2.34 2.43 1ywuA4 ARG 8 H 0.03 0.11 0.14 -0.55 8.46 8.19 1ywuA4 ARG 8 HA 0.07 0.20 0.20 -0.75 4.34 4.05 1ywuA4 ARG 8 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 1ywuA4 ARG 8 HB3 0.04 0.02 0.14 -0.04 1.80 1.97 1ywuA4 ARG 8 HG2 0.04 0.05 0.00 -0.04 1.67 1.73 1ywuA4 ARG 8 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 1ywuA4 ARG 8 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1ywuA4 ARG 8 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1ywuA4 ARG 9 H 0.11 0.00 -0.31 -0.55 8.46 7.70 1ywuA4 ARG 9 HA 0.14 0.14 0.84 -0.75 4.34 4.71 1ywuA4 ARG 9 HB2 0.17 -0.01 0.12 -0.04 1.90 2.14 1ywuA4 ARG 9 HB3 0.29 -0.00 0.03 -0.04 1.80 2.08 1ywuA4 ARG 9 HG2 0.15 0.07 0.02 -0.04 1.67 1.88 1ywuA4 ARG 9 HG3 0.10 -0.09 -0.01 -0.04 1.67 1.63 1ywuA4 ARG 9 HD2 0.10 0.05 0.02 -0.04 3.22 3.34 1ywuA4 ARG 9 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 1ywuA4 ARG 10 H -0.13 0.24 0.18 -0.55 8.46 8.20 1ywuA4 ARG 10 HA -0.26 0.16 0.38 -0.75 4.34 3.86 1ywuA4 ARG 10 HB2 -0.51 -0.01 0.08 -0.04 1.90 1.42 1ywuA4 ARG 10 HB3 -0.29 0.04 0.16 -0.04 1.80 1.67 1ywuA4 ARG 10 HG2 -0.09 0.04 0.00 -0.04 1.67 1.57 1ywuA4 ARG 10 HG3 -0.12 0.04 0.10 -0.04 1.67 1.65 1ywuA4 ARG 10 HD2 -0.18 -0.01 0.04 -0.04 3.22 3.03 1ywuA4 ARG 10 HD3 -0.12 0.01 0.04 -0.04 3.22 3.10 1ywuA4 PHE 11 H 0.03 -0.08 -0.66 -0.55 8.34 7.07 1ywuA4 PHE 11 HA -0.05 0.18 0.40 -0.75 4.62 4.40 1ywuA4 PHE 11 HB2 0.01 -0.08 -0.01 -0.04 3.15 3.03 1ywuA4 PHE 11 HB3 0.01 0.07 0.08 -0.04 3.06 3.18 1ywuA4 PHE 11 HD2 0.00 -0.01 0.01 -0.04 7.28 7.25 1ywuA4 PHE 11 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 1ywuA4 PHE 11 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1ywuA4 HIS 12 H -0.11 0.17 -0.62 -0.55 8.41 7.31 1ywuA4 HIS 12 HA 0.07 -0.03 0.54 -0.75 4.63 4.45 1ywuA4 HIS 12 HB2 0.03 -0.07 0.05 -0.04 3.26 3.23 1ywuA4 HIS 12 HB3 0.05 -0.05 0.06 -0.04 3.20 3.22 1ywuA4 HIS 12 HD2 0.00 0.02 -0.28 -0.04 6.97 6.67 1ywuA4 HIS 12 HE1 0.01 0.02 -0.07 -0.04 7.75 7.66 1ywuA4 ARG 13 H 0.15 -0.00 0.09 -0.55 8.46 8.14 1ywuA4 ARG 13 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1ywuA4 ARG 13 HB2 0.03 0.23 0.40 -0.04 1.90 2.52 1ywuA4 ARG 13 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1ywuA4 ARG 13 HG2 0.36 -0.12 -0.39 -0.04 1.67 1.49 1ywuA4 ARG 13 HG3 0.11 0.01 -0.06 -0.04 1.67 1.69 1ywuA4 ARG 13 HD2 0.02 0.09 -0.15 -0.04 3.22 3.14 1ywuA4 ARG 13 HD3 0.07 -0.14 0.00 -0.04 3.22 3.11 1ywuA4 ILE 14 H 0.05 0.06 0.07 -0.55 8.25 7.88 1ywuA4 ILE 14 HA 0.08 0.21 0.59 -0.75 4.18 4.31 1ywuA4 ILE 14 HB 0.16 -0.03 0.06 -0.04 1.89 2.04 1ywuA4 ILE 14 HG12 0.05 -0.06 0.15 -0.04 1.49 1.60 1ywuA4 ILE 14 HG13 0.04 -0.19 0.26 -0.04 1.21 1.27 1ywuA4 ILE 14 HG23 0.10 0.02 -0.04 -0.04 0.93 0.97 1ywuA4 ILE 14 HD13 0.07 0.02 0.02 -0.04 0.88 0.95 1ywuA4 ALA 15 H 0.01 0.44 -0.05 -0.55 8.40 8.26 1ywuA4 ALA 15 HA -0.26 0.06 0.67 -0.75 4.34 4.06 1ywuA4 ALA 15 HB3 -0.08 0.11 -0.19 -0.04 1.41 1.21 1ywuA4 PHE 16 H -0.46 0.11 -0.16 -0.55 8.34 7.28 1ywuA4 PHE 16 HA 0.02 0.11 0.51 -0.75 4.62 4.51 1ywuA4 PHE 16 HB2 0.02 0.05 -0.12 -0.04 3.15 3.06 1ywuA4 PHE 16 HB3 0.03 0.04 -0.01 -0.04 3.06 3.08 1ywuA4 PHE 16 HD2 0.03 0.02 -0.23 -0.04 7.28 7.06 1ywuA4 PHE 16 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.23 1ywuA4 PHE 16 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.19 1ywuA4 ASP 17 H 0.14 0.14 0.11 -0.55 8.40 8.25 1ywuA4 ASP 17 HA 0.03 0.10 0.54 -0.75 4.63 4.55 1ywuA4 ASP 17 HB2 0.06 -0.02 0.23 -0.04 2.71 2.94 1ywuA4 ASP 17 HB3 0.03 -0.00 0.08 -0.04 2.70 2.77 1ywuA4 ALA 18 H 0.09 0.38 0.25 -0.55 8.40 8.57 1ywuA4 ALA 18 HA 0.11 0.16 0.72 -0.75 4.34 4.58 1ywuA4 ALA 18 HB3 0.29 0.07 -0.12 -0.04 1.41 1.62 1ywuA4 ASP 19 H 0.09 0.23 0.17 -0.55 8.40 8.34 1ywuA4 ASP 19 HA -0.01 0.06 0.54 -0.75 4.63 4.47 1ywuA4 ASP 19 HB2 -0.25 -0.05 0.24 -0.04 2.71 2.61 1ywuA4 ASP 19 HB3 -0.32 0.01 0.04 -0.04 2.70 2.39 1ywuA4 SER 20 H 0.03 0.25 0.26 -0.55 8.46 8.46 1ywuA4 SER 20 HA 0.14 0.25 0.98 -0.75 4.49 5.10 1ywuA4 SER 20 HB2 0.03 0.34 0.27 -0.04 3.95 4.55 1ywuA4 SER 20 HB3 0.03 -0.08 -0.04 -0.04 3.93 3.81 1ywuA4 GLU 21 H 0.19 0.55 0.14 -0.55 8.60 8.94 1ywuA4 GLU 21 HA 0.11 0.24 0.89 -0.75 4.29 4.78 1ywuA4 GLU 21 HB2 0.20 -0.01 0.07 -0.04 2.09 2.31 1ywuA4 GLU 21 HB3 0.13 -0.05 -0.13 -0.04 1.99 1.90 1ywuA4 GLU 21 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.11 1ywuA4 GLU 21 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1ywuA4 ILE 22 H 0.20 0.80 0.28 -0.55 8.25 8.97 1ywuA4 ILE 22 HA 0.09 0.45 1.11 -0.75 4.18 5.08 1ywuA4 ILE 22 HB 0.20 0.05 0.20 -0.04 1.89 2.30 1ywuA4 ILE 22 HG12 0.04 -0.02 -0.11 -0.04 1.49 1.36 1ywuA4 ILE 22 HG13 -0.17 -0.02 -0.15 -0.04 1.21 0.83 1ywuA4 ILE 22 HG23 0.12 -0.03 -0.19 -0.04 0.93 0.79 1ywuA4 ILE 22 HD13 0.03 -0.02 -0.29 -0.04 0.88 0.57 1ywuA4 LEU 23 H 0.16 0.68 0.25 -0.55 8.37 8.91 1ywuA4 LEU 23 HA 0.33 0.28 0.72 -0.75 4.35 4.93 1ywuA4 LEU 23 HB2 0.13 -0.06 0.06 -0.04 1.64 1.73 1ywuA4 LEU 23 HB3 0.15 0.04 -0.17 -0.04 1.64 1.63 1ywuA4 LEU 23 HG 0.15 0.08 -0.13 -0.04 1.64 1.70 1ywuA4 LEU 23 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 1ywuA4 LEU 23 HD23 0.15 -0.01 -0.25 -0.04 0.89 0.74 1ywuA4 GLN 24 H 0.49 0.57 0.12 -0.55 8.47 9.10 1ywuA4 GLN 24 HA 0.23 0.26 0.91 -0.75 4.36 5.01 1ywuA4 GLN 24 HB2 0.49 0.02 -0.02 -0.04 2.15 2.60 1ywuA4 GLN 24 HB3 0.50 -0.07 0.23 -0.04 2.02 2.64 1ywuA4 GLN 24 HG2 0.25 0.26 0.01 -0.04 2.40 2.88 1ywuA4 GLN 24 HG3 0.29 -0.09 -0.02 -0.04 2.39 2.53 1ywuA4 GLN 24 HE21 -0.10 0.43 -0.06 -0.04 6.97 7.19 1ywuA4 GLN 24 HE22 -0.01 -0.08 0.00 -0.04 7.69 7.56 1ywuA4 GLY 25 H 0.12 0.24 -0.13 -0.55 8.43 8.12 1ywuA4 GLY 25 HA2 0.07 0.05 0.36 -0.51 4.01 3.98 1ywuA4 GLY 25 HA3 0.10 0.09 0.45 -0.51 4.01 4.14 1ywuA4 GLU 26 H 0.13 0.47 0.35 -0.55 8.60 9.00 1ywuA4 GLU 26 HA 0.06 0.18 0.82 -0.75 4.29 4.60 1ywuA4 GLU 26 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 1ywuA4 GLU 26 HB3 0.04 0.03 -0.12 -0.04 1.99 1.90 1ywuA4 GLU 26 HG2 0.07 -0.05 0.08 -0.04 2.34 2.41 1ywuA4 GLU 26 HG3 0.05 0.04 -0.03 -0.04 2.34 2.37 1ywuA4 ARG 27 H 0.15 0.20 0.15 -0.55 8.46 8.41 1ywuA4 ARG 27 HA -0.08 0.16 0.75 -0.75 4.34 4.42 1ywuA4 ARG 27 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 1ywuA4 ARG 27 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.79 1ywuA4 ARG 27 HG2 -0.73 0.12 0.04 -0.04 1.67 1.05 1ywuA4 ARG 27 HG3 -0.24 -0.01 0.09 -0.04 1.67 1.47 1ywuA4 ARG 27 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.13 1ywuA4 ARG 27 HD3 -0.72 0.02 -0.02 -0.04 3.22 2.46 1ywuA4 ARG 28 H -0.25 0.16 0.19 -0.55 8.46 8.01 1ywuA4 ARG 28 HA 0.09 0.10 0.60 -0.75 4.34 4.38 1ywuA4 ARG 28 HB2 -0.14 0.01 0.08 -0.04 1.90 1.80 1ywuA4 ARG 28 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 1ywuA4 ARG 28 HG2 -0.05 0.02 -0.01 -0.04 1.67 1.58 1ywuA4 ARG 28 HG3 -0.05 0.01 -0.01 -0.04 1.67 1.58 1ywuA4 ARG 28 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.07 1ywuA4 ARG 28 HD3 0.05 0.01 -0.28 -0.04 3.22 2.97 1ywuA4 TRP 29 H 0.33 0.29 0.05 -0.55 7.97 8.09 1ywuA4 TRP 29 HA -0.03 0.17 0.58 -0.75 4.62 4.59 1ywuA4 TRP 29 HB2 0.04 0.16 0.26 -0.04 3.23 3.65 1ywuA4 TRP 29 HB3 -0.09 -0.03 0.07 -0.04 3.23 3.13 1ywuA4 TRP 29 HD1 -0.22 -0.03 -0.04 -0.04 7.22 6.88 1ywuA4 TRP 29 HE1 -0.10 0.37 -0.09 -0.04 10.20 10.33 1ywuA4 TRP 29 HE3 0.14 0.31 -0.16 -0.04 7.59 7.83 1ywuA4 TRP 29 HZ2 0.14 0.10 -0.25 -0.04 7.44 7.38 1ywuA4 TRP 29 HZ3 0.18 -0.07 -0.02 -0.04 7.13 7.18 1ywuA4 TRP 29 HH2 0.18 -0.03 0.00 -0.04 7.19 7.31 1ywuA4 GLU 30 H 0.01 0.18 -0.04 -0.55 8.60 8.20 1ywuA4 GLU 30 HA 0.06 0.20 0.76 -0.75 4.29 4.55 1ywuA4 GLU 30 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.00 1ywuA4 GLU 30 HB3 -0.02 0.01 0.15 -0.04 1.99 2.09 1ywuA4 GLU 30 HG2 -0.01 0.05 -0.21 -0.04 2.34 2.13 1ywuA4 GLU 30 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.18 1ywuA4 VAL 31 H 0.05 0.76 0.45 -0.55 8.24 8.95 1ywuA4 VAL 31 HA 0.03 0.17 0.93 -0.75 4.13 4.51 1ywuA4 VAL 31 HB 0.03 -0.02 -0.19 -0.04 2.12 1.91 1ywuA4 VAL 31 HG13 0.05 0.02 -0.17 -0.04 0.97 0.82 1ywuA4 VAL 31 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.88 1ywuA4 LEU 32 H 0.04 0.18 0.19 -0.55 8.37 8.23 1ywuA4 LEU 32 HA 0.02 0.11 0.82 -0.75 4.35 4.55 1ywuA4 LEU 32 HB2 0.10 -0.00 0.15 -0.04 1.64 1.84 1ywuA4 LEU 32 HB3 0.04 0.11 0.05 -0.04 1.64 1.80 1ywuA4 LEU 32 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1ywuA4 LEU 32 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 1ywuA4 LEU 32 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1ywuA4 LEU 33 H -0.02 0.15 0.16 -0.55 8.37 8.12 1ywuA4 LEU 33 HA 0.00 0.02 0.43 -0.75 4.35 4.05 1ywuA4 LEU 33 HB2 -0.19 0.02 0.07 -0.04 1.64 1.50 1ywuA4 LEU 33 HB3 -0.20 0.08 0.00 -0.04 1.64 1.48 1ywuA4 LEU 33 HG -0.19 0.04 -0.29 -0.04 1.64 1.16 1ywuA4 LEU 33 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 1ywuA4 LEU 33 HD23 -0.93 -0.02 -0.03 -0.04 0.89 -0.13 1ywuA4 HIS 34 H 0.08 0.21 0.26 -0.55 8.41 8.41 1ywuA4 HIS 34 HA -0.06 0.17 0.89 -0.75 4.63 4.87 1ywuA4 HIS 34 HB2 -0.03 0.37 -0.02 -0.04 3.26 3.54 1ywuA4 HIS 34 HB3 -0.05 -0.07 -0.13 -0.04 3.20 2.90 1ywuA4 HIS 34 HD2 -0.02 0.18 -0.58 -0.04 6.97 6.50 1ywuA4 HIS 34 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 1ywuA4 ASP 35 H 0.04 0.38 0.27 -0.55 8.40 8.54 1ywuA4 ASP 35 HA -0.02 0.22 0.43 -0.75 4.63 4.51 1ywuA4 ASP 35 HB2 0.00 0.16 -0.34 -0.04 2.71 2.49 1ywuA4 ASP 35 HB3 -0.02 -0.07 -0.09 -0.04 2.70 2.47 1ywuA4 VAL 36 H -0.02 0.34 0.21 -0.55 8.24 8.22 1ywuA4 VAL 36 HA -0.04 0.12 1.11 -0.75 4.13 4.56 1ywuA4 VAL 36 HB -0.05 -0.03 -0.05 -0.04 2.12 1.95 1ywuA4 VAL 36 HG13 0.14 0.04 0.01 -0.04 0.97 1.11 1ywuA4 VAL 36 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 1ywuA4 SER 37 H -0.11 0.61 0.34 -0.55 8.46 8.76 1ywuA4 SER 37 HA -0.07 0.18 0.84 -0.75 4.49 4.69 1ywuA4 SER 37 HB2 -0.41 0.03 0.20 -0.04 3.95 3.74 1ywuA4 SER 37 HB3 -0.18 0.16 -0.28 -0.04 3.93 3.58 1ywuA4 LEU 38 H -0.10 0.41 0.23 -0.55 8.37 8.36 1ywuA4 LEU 38 HA 0.00 0.10 0.52 -0.75 4.35 4.22 1ywuA4 LEU 38 HB2 0.05 -0.02 0.11 -0.04 1.64 1.73 1ywuA4 LEU 38 HB3 0.15 0.16 0.11 -0.04 1.64 2.02 1ywuA4 LEU 38 HG 0.07 0.00 0.14 -0.04 1.64 1.81 1ywuA4 LEU 38 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 1ywuA4 LEU 38 HD23 0.04 0.00 0.01 -0.04 0.89 0.91 1ywuA4 HIS 39 H -0.49 0.05 -0.43 -0.55 8.41 7.00 1ywuA4 HIS 39 HA 0.01 0.23 0.92 -0.75 4.63 5.04 1ywuA4 HIS 39 HB2 -0.01 -0.08 0.18 -0.04 3.26 3.31 1ywuA4 HIS 39 HB3 -0.00 0.09 0.02 -0.04 3.20 3.26 1ywuA4 HIS 39 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1ywuA4 HIS 39 HE1 -0.05 0.02 -0.74 -0.04 7.75 6.94 1ywuA4 GLY 40 H -0.12 0.26 -0.16 -0.55 8.43 7.87 1ywuA4 GLY 40 HA2 0.03 -0.04 0.12 -0.51 4.01 3.61 1ywuA4 GLY 40 HA3 0.04 0.55 1.03 -0.51 4.01 5.12 1ywuA4 ILE 41 H 0.10 0.46 0.28 -0.55 8.25 8.54 1ywuA4 ILE 41 HA -0.03 0.16 0.90 -0.75 4.18 4.45 1ywuA4 ILE 41 HB 0.00 0.05 -0.24 -0.04 1.89 1.66 1ywuA4 ILE 41 HG12 0.06 0.03 -0.26 -0.04 1.49 1.29 1ywuA4 ILE 41 HG13 -0.01 0.10 0.10 -0.04 1.21 1.36 1ywuA4 ILE 41 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 1ywuA4 ILE 41 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.66 1ywuA4 LEU 42 H -0.00 0.81 0.39 -0.55 8.37 9.02 1ywuA4 LEU 42 HA 0.01 0.27 1.12 -0.75 4.35 5.00 1ywuA4 LEU 42 HB2 -0.16 0.00 -0.03 -0.04 1.64 1.41 1ywuA4 LEU 42 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.62 1ywuA4 LEU 42 HG -0.06 0.03 -0.24 -0.04 1.64 1.33 1ywuA4 LEU 42 HD13 -0.13 0.03 -0.23 -0.04 0.93 0.56 1ywuA4 LEU 42 HD23 -0.03 0.05 -0.20 -0.04 0.89 0.67 1ywuA4 VAL 43 H 0.04 0.82 0.35 -0.55 8.24 8.90 1ywuA4 VAL 43 HA -0.19 0.19 0.92 -0.75 4.13 4.30 1ywuA4 VAL 43 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 1ywuA4 VAL 43 HG13 0.11 -0.01 -0.27 -0.04 0.97 0.76 1ywuA4 VAL 43 HG23 0.23 0.03 -0.11 -0.04 0.95 1.06 1ywuA4 GLY 44 H -0.21 0.28 0.07 -0.55 8.43 8.02 1ywuA4 GLY 44 HA2 -0.17 0.35 0.91 -0.51 4.01 4.60 1ywuA4 GLY 44 HA3 -0.22 -0.01 0.37 -0.51 4.01 3.64 1ywuA4 GLN 45 H -0.14 0.25 0.10 -0.55 8.47 8.14 1ywuA4 GLN 45 HA -0.07 0.14 0.75 -0.75 4.36 4.43 1ywuA4 GLN 45 HB2 -0.40 0.02 0.10 -0.04 2.15 1.83 1ywuA4 GLN 45 HB3 -0.24 0.08 0.05 -0.04 2.02 1.88 1ywuA4 GLN 45 HG2 -0.09 0.02 -0.09 -0.04 2.40 2.20 1ywuA4 GLN 45 HG3 -0.15 -0.13 -0.11 -0.04 2.39 1.96 1ywuA4 GLN 45 HE21 -0.36 -0.02 -0.08 -0.04 6.97 6.47 1ywuA4 GLN 45 HE22 0.02 -0.05 -0.10 -0.04 7.69 7.53 1ywuA4 PRO 46 HA -0.03 0.11 0.56 -0.51 4.44 4.56 1ywuA4 PRO 46 HB2 -0.01 0.01 0.06 -0.04 2.28 2.29 1ywuA4 PRO 46 HB3 -0.01 0.02 0.11 -0.04 2.02 2.11 1ywuA4 PRO 46 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1ywuA4 PRO 46 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1ywuA4 PRO 46 HD2 -0.02 0.07 0.30 -0.04 3.68 3.98 1ywuA4 PRO 46 HD3 -0.01 0.29 0.34 -0.04 3.65 4.23 1ywuA4 GLN 47 H -0.06 0.06 -0.22 -0.55 8.47 7.70 1ywuA4 GLN 47 HA -0.01 0.13 0.88 -0.75 4.36 4.60 1ywuA4 GLN 47 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 1ywuA4 GLN 47 HB3 0.12 -0.04 0.07 -0.04 2.02 2.12 1ywuA4 GLN 47 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 1ywuA4 GLN 47 HG3 0.29 0.35 -0.17 -0.04 2.39 2.82 1ywuA4 GLN 47 HE21 0.15 0.18 -0.03 -0.04 6.97 7.22 1ywuA4 GLN 47 HE22 0.05 -0.05 0.02 -0.04 7.69 7.67 1ywuA4 ASP 48 H 0.01 0.09 0.10 -0.55 8.40 8.05 1ywuA4 ASP 48 HA -0.23 0.10 0.39 -0.75 4.63 4.14 1ywuA4 ASP 48 HB2 0.04 -0.09 0.10 -0.04 2.71 2.73 1ywuA4 ASP 48 HB3 -0.01 0.02 0.07 -0.04 2.70 2.75 1ywuA4 TRP 49 H 0.08 0.06 0.06 -0.55 7.97 7.63 1ywuA4 TRP 49 HA -0.35 0.15 0.19 -0.75 4.62 3.85 1ywuA4 TRP 49 HB2 -0.04 0.04 -0.02 -0.04 3.23 3.18 1ywuA4 TRP 49 HB3 -0.08 -0.17 0.02 -0.04 3.23 2.95 1ywuA4 TRP 49 HD1 -0.09 0.02 -0.05 -0.04 7.22 7.06 1ywuA4 TRP 49 HE1 -0.20 0.02 -0.06 -0.04 10.20 9.92 1ywuA4 TRP 49 HE3 -1.31 -0.08 -0.02 -0.04 7.59 6.14 1ywuA4 TRP 49 HZ2 -0.34 -0.03 -0.10 -0.04 7.44 6.94 1ywuA4 TRP 49 HZ3 -1.35 0.01 -0.10 -0.04 7.13 5.66 1ywuA4 TRP 49 HH2 -0.09 -0.03 -0.11 -0.04 7.19 6.92 1ywuA4 ASN 50 H 0.27 0.12 0.08 -0.55 8.53 8.45 1ywuA4 ASN 50 HA 0.59 0.13 0.42 -0.75 4.76 5.15 1ywuA4 ASN 50 HB2 0.55 0.04 0.11 -0.04 2.88 3.54 1ywuA4 ASN 50 HB3 0.26 -0.02 0.14 -0.04 2.79 3.13 1ywuA4 ASN 50 HD21 0.38 0.02 0.06 -0.04 7.03 7.44 1ywuA4 ASN 50 HD22 0.19 -0.01 -0.01 -0.04 7.74 7.87 1ywuA4 GLY 51 H 0.23 0.01 -0.25 -0.55 8.43 7.87 1ywuA4 GLY 51 HA2 0.14 0.10 0.29 -0.51 4.01 4.03 1ywuA4 GLY 51 HA3 0.12 0.09 0.43 -0.51 4.01 4.14 1ywuA4 ASP 52 H 0.07 0.19 0.14 -0.55 8.40 8.25 1ywuA4 ASP 52 HA 0.02 0.29 0.85 -0.75 4.63 5.03 1ywuA4 ASP 52 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 1ywuA4 ASP 52 HB3 0.01 0.10 -0.07 -0.04 2.70 2.71 1ywuA4 PRO 53 HA -0.24 0.13 0.48 -0.51 4.44 4.31 1ywuA4 PRO 53 HB2 -0.13 0.14 0.23 -0.04 2.28 2.48 1ywuA4 PRO 53 HB3 -0.16 0.01 0.11 -0.04 2.02 1.94 1ywuA4 PRO 53 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.96 1ywuA4 PRO 53 HG3 -0.06 0.06 0.05 -0.04 2.03 2.05 1ywuA4 PRO 53 HD2 -0.04 0.10 0.16 -0.04 3.68 3.87 1ywuA4 PRO 53 HD3 -0.03 0.16 0.17 -0.04 3.65 3.92 1ywuA4 GLN 54 H -0.13 0.07 -0.75 -0.55 8.47 7.12 1ywuA4 GLN 54 HA -0.14 0.22 0.76 -0.75 4.36 4.45 1ywuA4 GLN 54 HB2 -0.07 -0.01 -0.03 -0.04 2.15 2.01 1ywuA4 GLN 54 HB3 -0.07 -0.02 -0.02 -0.04 2.02 1.86 1ywuA4 GLN 54 HG2 -0.07 0.01 -0.04 -0.04 2.40 2.25 1ywuA4 GLN 54 HG3 -0.07 0.02 0.07 -0.04 2.39 2.38 1ywuA4 GLN 54 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.88 1ywuA4 GLN 54 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.60 1ywuA4 ARG 55 H -0.22 0.03 -0.01 -0.55 8.46 7.71 1ywuA4 ARG 55 HA -0.18 0.13 0.61 -0.75 4.34 4.15 1ywuA4 ARG 55 HB2 -0.16 0.05 0.22 -0.04 1.90 1.96 1ywuA4 ARG 55 HB3 -0.19 0.06 -0.01 -0.04 1.80 1.61 1ywuA4 ARG 55 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 1ywuA4 ARG 55 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 1ywuA4 ARG 55 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 1ywuA4 ARG 55 HD3 -0.07 -0.08 -0.16 -0.04 3.22 2.86 1ywuA4 PRO 56 HA -0.38 0.08 0.48 -0.51 4.44 4.10 1ywuA4 PRO 56 HB2 -0.10 0.00 -0.06 -0.04 2.28 2.08 1ywuA4 PRO 56 HB3 -0.13 0.03 0.07 -0.04 2.02 1.96 1ywuA4 PRO 56 HG2 -0.08 -0.03 0.10 -0.04 2.03 1.97 1ywuA4 PRO 56 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 1ywuA4 PRO 56 HD2 -0.13 0.00 0.27 -0.04 3.68 3.78 1ywuA4 PRO 56 HD3 -0.15 0.30 0.27 -0.04 3.65 4.04 1ywuA4 PHE 57 H -0.21 0.46 0.36 -0.55 8.34 8.40 1ywuA4 PHE 57 HA -0.06 0.25 0.92 -0.75 4.62 4.98 1ywuA4 PHE 57 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.03 1ywuA4 PHE 57 HB3 -0.12 -0.02 -0.05 -0.04 3.06 2.82 1ywuA4 PHE 57 HD2 -0.11 -0.02 -0.09 -0.04 7.28 7.01 1ywuA4 PHE 57 HE2 -0.66 -0.06 -0.01 -0.04 7.38 6.60 1ywuA4 PHE 57 HZ -0.85 -0.10 -0.05 -0.04 7.32 6.28 1ywuA4 GLU 58 H 0.15 0.50 0.24 -0.55 8.60 8.94 1ywuA4 GLU 58 HA -0.01 0.26 1.09 -0.75 4.29 4.87 1ywuA4 GLU 58 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 1ywuA4 GLU 58 HB3 0.06 -0.01 0.16 -0.04 1.99 2.16 1ywuA4 GLU 58 HG2 0.01 -0.00 -0.43 -0.04 2.34 1.87 1ywuA4 GLU 58 HG3 -0.02 -0.04 -0.21 -0.04 2.34 2.03 1ywuA4 ALA 59 H -0.07 0.56 0.22 -0.55 8.40 8.56 1ywuA4 ALA 59 HA -0.03 0.29 1.00 -0.75 4.34 4.84 1ywuA4 ALA 59 HB3 -0.15 -0.01 0.02 -0.04 1.41 1.23 1ywuA4 ARG 60 H 0.07 0.86 0.28 -0.55 8.46 9.12 1ywuA4 ARG 60 HA -0.01 0.18 0.91 -0.75 4.34 4.67 1ywuA4 ARG 60 HB2 0.05 -0.02 -0.03 -0.04 1.90 1.86 1ywuA4 ARG 60 HB3 0.17 -0.03 0.14 -0.04 1.80 2.04 1ywuA4 ARG 60 HG2 -0.36 0.02 -0.21 -0.04 1.67 1.07 1ywuA4 ARG 60 HG3 -0.11 -0.05 -0.14 -0.04 1.67 1.33 1ywuA4 ARG 60 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.08 1ywuA4 ARG 60 HD3 0.03 0.01 -0.08 -0.04 3.22 3.14 1ywuA4 LEU 61 H -0.00 0.74 0.28 -0.55 8.37 8.84 1ywuA4 LEU 61 HA 0.20 0.29 0.85 -0.75 4.35 4.94 1ywuA4 LEU 61 HB2 0.11 -0.10 0.19 -0.04 1.64 1.79 1ywuA4 LEU 61 HB3 0.30 0.02 -0.08 -0.04 1.64 1.84 1ywuA4 LEU 61 HG 0.08 0.10 -0.15 -0.04 1.64 1.63 1ywuA4 LEU 61 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.07 1ywuA4 LEU 61 HD23 0.08 0.01 -0.19 -0.04 0.89 0.76 1ywuA4 TYR 62 H 0.40 0.62 0.22 -0.55 8.29 8.98 1ywuA4 TYR 62 HA -0.00 0.19 0.84 -0.75 4.56 4.83 1ywuA4 TYR 62 HB2 0.03 -0.12 0.32 -0.04 3.06 3.25 1ywuA4 TYR 62 HB3 0.01 0.04 0.10 -0.04 2.98 3.08 1ywuA4 TYR 62 HD2 0.02 0.22 0.03 -0.04 7.15 7.38 1ywuA4 TYR 62 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1ywuA4 LEU 63 H -0.04 0.49 0.25 -0.55 8.37 8.52 1ywuA4 LEU 63 HA 0.02 0.18 0.81 -0.75 4.35 4.60 1ywuA4 LEU 63 HB2 -0.12 0.01 -0.01 -0.04 1.64 1.47 1ywuA4 LEU 63 HB3 -0.09 -0.01 0.09 -0.04 1.64 1.58 1ywuA4 LEU 63 HG -0.24 -0.01 -0.09 -0.04 1.64 1.27 1ywuA4 LEU 63 HD13 -0.30 0.02 -0.10 -0.04 0.93 0.52 1ywuA4 LEU 63 HD23 -0.05 -0.04 -0.33 -0.04 0.89 0.43 1ywuA4 GLY 64 H 0.02 0.30 0.02 -0.55 8.43 8.22 1ywuA4 GLY 64 HA2 0.03 0.13 0.26 -0.51 4.01 3.91 1ywuA4 GLY 64 HA3 -0.01 -0.01 0.46 -0.51 4.01 3.93 1ywuA4 LEU 65 H 0.01 0.17 0.14 -0.55 8.37 8.15 1ywuA4 LEU 65 HA 0.06 0.18 0.58 -0.75 4.35 4.42 1ywuA4 LEU 65 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 1ywuA4 LEU 65 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 1ywuA4 LEU 65 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1ywuA4 LEU 65 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1ywuA4 LEU 65 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1ywuA4 ASP 66 H -0.01 0.00 -0.02 -0.55 8.40 7.82 1ywuA4 ASP 66 HA -0.02 0.21 0.55 -0.75 4.63 4.61 1ywuA4 ASP 66 HB2 -0.01 0.00 0.02 -0.04 2.71 2.68 1ywuA4 ASP 66 HB3 -0.02 -0.00 0.00 -0.04 2.70 2.64 1ywuA4 VAL 67 H -0.07 -0.08 -0.39 -0.55 8.24 7.14 1ywuA4 VAL 67 HA -0.29 0.17 0.61 -0.75 4.13 3.86 1ywuA4 VAL 67 HB -0.14 -0.06 -0.12 -0.04 2.12 1.76 1ywuA4 VAL 67 HG13 -0.52 0.01 -0.20 -0.04 0.97 0.22 1ywuA4 VAL 67 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 1ywuA4 LEU 68 H -0.23 0.27 0.12 -0.55 8.37 7.98 1ywuA4 LEU 68 HA -0.26 0.32 0.98 -0.75 4.35 4.65 1ywuA4 LEU 68 HB2 -0.16 -0.01 0.04 -0.04 1.64 1.47 1ywuA4 LEU 68 HB3 -0.22 -0.04 -0.15 -0.04 1.64 1.19 1ywuA4 LEU 68 HG -0.33 -0.02 -0.12 -0.04 1.64 1.12 1ywuA4 LEU 68 HD13 -0.92 0.03 -0.11 -0.04 0.93 -0.11 1ywuA4 LEU 68 HD23 -0.16 -0.03 -0.46 -0.04 0.89 0.20 1ywuA4 ILE 69 H -0.12 0.74 0.23 -0.55 8.25 8.55 1ywuA4 ILE 69 HA -0.01 0.08 1.01 -0.75 4.18 4.51 1ywuA4 ILE 69 HB 0.03 -0.01 0.21 -0.04 1.89 2.08 1ywuA4 ILE 69 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 1ywuA4 ILE 69 HG13 -0.09 -0.01 -0.16 -0.04 1.21 0.90 1ywuA4 ILE 69 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 1ywuA4 ILE 69 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 1ywuA4 ARG 70 H -0.00 0.15 0.12 -0.55 8.46 8.17 1ywuA4 ARG 70 HA -0.02 0.34 1.00 -0.75 4.34 4.90 1ywuA4 ARG 70 HB2 -0.03 0.03 -0.04 -0.04 1.90 1.82 1ywuA4 ARG 70 HB3 -0.05 0.02 -0.06 -0.04 1.80 1.66 1ywuA4 ARG 70 HG2 -0.01 -0.03 0.12 -0.04 1.67 1.71 1ywuA4 ARG 70 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 1ywuA4 ARG 70 HD2 -0.04 0.05 -0.02 -0.04 3.22 3.17 1ywuA4 ARG 70 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 1ywuA4 MET 71 H -0.01 0.48 0.17 -0.55 8.47 8.56 1ywuA4 MET 71 HA 0.03 0.16 0.86 -0.75 4.52 4.81 1ywuA4 MET 71 HB2 0.01 -0.03 -0.10 -0.04 2.15 1.99 1ywuA4 MET 71 HB3 0.02 0.04 -0.06 -0.04 2.03 1.99 1ywuA4 MET 71 HG2 -0.01 0.20 0.05 -0.04 2.63 2.83 1ywuA4 MET 71 HG3 -0.06 -0.16 0.17 -0.04 2.56 2.48 1ywuA4 MET 71 HE3 0.02 0.03 -0.08 -0.04 2.10 2.03 1ywuA4 GLU 72 H 0.01 0.63 0.23 -0.55 8.60 8.93 1ywuA4 GLU 72 HA -0.02 0.17 0.86 -0.75 4.29 4.55 1ywuA4 GLU 72 HB2 -0.11 -0.01 0.19 -0.04 2.09 2.12 1ywuA4 GLU 72 HB3 0.03 -0.10 0.23 -0.04 1.99 2.11 1ywuA4 GLU 72 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 1ywuA4 GLU 72 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 1ywuA4 ILE 73 H -0.00 0.87 0.47 -0.55 8.25 9.04 1ywuA4 ILE 73 HA 0.06 -0.02 0.97 -0.75 4.18 4.44 1ywuA4 ILE 73 HB 0.18 -0.01 -0.16 -0.04 1.89 1.86 1ywuA4 ILE 73 HG12 -0.10 0.19 0.12 -0.04 1.49 1.66 1ywuA4 ILE 73 HG13 -0.09 -0.06 -0.10 -0.04 1.21 0.93 1ywuA4 ILE 73 HG23 0.02 -0.03 -0.42 -0.04 0.93 0.46 1ywuA4 ILE 73 HD13 -0.69 -0.02 -0.16 -0.04 0.88 -0.02 1ywuA4 SER 74 H 0.10 0.63 0.29 -0.55 8.46 8.93 1ywuA4 SER 74 HA -0.02 0.16 1.00 -0.75 4.49 4.88 1ywuA4 SER 74 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 1ywuA4 SER 74 HB3 -0.02 0.11 -0.01 -0.04 3.93 3.97 1ywuA4 LEU 75 H 0.07 0.24 0.12 -0.55 8.37 8.25 1ywuA4 LEU 75 HA -0.02 0.07 0.79 -0.75 4.35 4.43 1ywuA4 LEU 75 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 1ywuA4 LEU 75 HB3 -0.06 0.02 0.22 -0.04 1.64 1.77 1ywuA4 LEU 75 HG -0.14 0.01 -0.06 -0.04 1.64 1.41 1ywuA4 LEU 75 HD13 -0.65 0.00 -0.06 -0.04 0.93 0.17 1ywuA4 LEU 75 HD23 -0.31 -0.02 -0.06 -0.04 0.89 0.46 1ywuA4 ALA 76 H 0.06 0.19 0.42 -0.55 8.40 8.53 1ywuA4 ALA 76 HA 0.02 0.23 0.90 -0.75 4.34 4.73 1ywuA4 ALA 76 HB3 0.07 -0.01 0.06 -0.04 1.41 1.50 1ywuA4 TRP 77 H 0.11 0.29 0.24 -0.55 7.97 8.06 1ywuA4 TRP 77 HA -0.04 0.19 0.95 -0.75 4.62 4.97 1ywuA4 TRP 77 HB2 -0.04 -0.05 -0.10 -0.04 3.23 3.00 1ywuA4 TRP 77 HB3 -0.09 -0.15 0.11 -0.04 3.23 3.06 1ywuA4 TRP 77 HD1 -0.00 0.02 -0.11 -0.04 7.22 7.09 1ywuA4 TRP 77 HE1 0.01 -0.01 -0.09 -0.04 10.20 10.07 1ywuA4 TRP 77 HE3 -0.05 -0.10 -0.29 -0.04 7.59 7.11 1ywuA4 TRP 77 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.38 1ywuA4 TRP 77 HZ3 -0.01 -0.02 -0.13 -0.04 7.13 6.94 1ywuA4 TRP 77 HH2 0.02 -0.00 -0.03 -0.04 7.19 7.13 1ywuA4 ALA 78 H -0.55 0.22 0.05 -0.55 8.40 7.57 1ywuA4 ALA 78 HA -0.00 0.10 0.66 -0.75 4.34 4.34 1ywuA4 ALA 78 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.27 1ywuA4 ARG 79 H -0.12 0.76 0.07 -0.55 8.46 8.63 1ywuA4 ARG 79 HA -0.34 0.19 0.97 -0.75 4.34 4.41 1ywuA4 ARG 79 HB2 -1.45 -0.03 -0.04 -0.04 1.90 0.35 1ywuA4 ARG 79 HB3 -0.08 -0.05 0.29 -0.04 1.80 1.92 1ywuA4 ARG 79 HG2 -0.37 0.04 0.06 -0.04 1.67 1.36 1ywuA4 ARG 79 HG3 -0.21 0.02 0.03 -0.04 1.67 1.46 1ywuA4 ARG 79 HD2 0.04 -0.05 0.05 -0.04 3.22 3.21 1ywuA4 ARG 79 HD3 -0.08 0.01 -0.17 -0.04 3.22 2.93 1ywuA4 ASP 80 H -0.10 0.24 -0.08 -0.55 8.40 7.90 1ywuA4 ASP 80 HA -0.04 0.06 0.35 -0.75 4.63 4.25 1ywuA4 ASP 80 HB2 -0.03 0.01 -0.02 -0.04 2.71 2.63 1ywuA4 ASP 80 HB3 -0.00 0.06 0.10 -0.04 2.70 2.82 1ywuA4 GLY 81 H 0.02 0.29 0.46 -0.55 8.43 8.65 1ywuA4 GLY 81 HA2 -0.03 0.26 0.85 -0.51 4.01 4.58 1ywuA4 GLY 81 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 1ywuA4 LEU 82 H 0.06 0.47 0.17 -0.55 8.37 8.53 1ywuA4 LEU 82 HA 0.01 0.29 0.91 -0.75 4.35 4.81 1ywuA4 LEU 82 HB2 0.32 -0.00 0.25 -0.04 1.64 2.17 1ywuA4 LEU 82 HB3 0.33 0.03 0.02 -0.04 1.64 1.98 1ywuA4 LEU 82 HG 0.18 -0.06 0.07 -0.04 1.64 1.79 1ywuA4 LEU 82 HD13 0.24 -0.00 0.04 -0.04 0.93 1.17 1ywuA4 LEU 82 HD23 0.15 0.02 -0.05 -0.04 0.89 0.96 1ywuA4 LEU 83 H 0.00 0.66 0.24 -0.55 8.37 8.72 1ywuA4 LEU 83 HA 0.15 0.11 0.80 -0.75 4.35 4.65 1ywuA4 LEU 83 HB2 0.04 -0.09 0.02 -0.04 1.64 1.57 1ywuA4 LEU 83 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 1ywuA4 LEU 83 HG -0.05 0.08 -0.34 -0.04 1.64 1.29 1ywuA4 LEU 83 HD13 -0.45 0.00 -0.07 -0.04 0.93 0.38 1ywuA4 LEU 83 HD23 0.17 0.01 -0.20 -0.04 0.89 0.83 1ywuA4 GLY 84 H 0.21 0.40 0.02 -0.55 8.43 8.51 1ywuA4 GLY 84 HA2 -0.04 0.34 1.17 -0.51 4.01 4.98 1ywuA4 GLY 84 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.70 1ywuA4 PHE 85 H 0.21 0.66 0.38 -0.55 8.34 9.03 1ywuA4 PHE 85 HA 0.09 0.10 1.05 -0.75 4.62 5.11 1ywuA4 PHE 85 HB2 0.05 -0.08 -0.00 -0.04 3.15 3.08 1ywuA4 PHE 85 HB3 0.07 0.00 -0.19 -0.04 3.06 2.89 1ywuA4 PHE 85 HD2 0.11 0.09 -0.19 -0.04 7.28 7.25 1ywuA4 PHE 85 HE2 -0.13 0.01 -0.16 -0.04 7.38 7.05 1ywuA4 PHE 85 HZ 0.49 0.02 -0.15 -0.04 7.32 7.64 1ywuA4 GLU 86 H 0.16 0.68 0.37 -0.55 8.60 9.26 1ywuA4 GLU 86 HA 0.09 0.38 1.06 -0.75 4.29 5.08 1ywuA4 GLU 86 HB2 0.08 0.03 0.17 -0.04 2.09 2.32 1ywuA4 GLU 86 HB3 0.07 0.07 0.05 -0.04 1.99 2.14 1ywuA4 GLU 86 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 1ywuA4 GLU 86 HG3 0.09 -0.09 0.00 -0.04 2.34 2.30 1ywuA4 CYS 87 H 0.08 0.35 -0.11 -0.55 8.50 8.26 1ywuA4 CYS 87 HA 0.06 -0.01 0.33 -0.75 4.58 4.21 1ywuA4 CYS 87 HB2 0.04 -0.03 -0.13 -0.04 2.97 2.81 1ywuA4 CYS 87 HB3 0.04 -0.04 -0.20 -0.04 2.97 2.73 1ywuA4 GLN 88 H 0.06 0.28 0.37 -0.55 8.47 8.64 1ywuA4 GLN 88 HA 0.04 0.16 0.83 -0.75 4.36 4.64 1ywuA4 GLN 88 HB2 0.03 -0.07 0.02 -0.04 2.15 2.10 1ywuA4 GLN 88 HB3 0.04 0.21 0.04 -0.04 2.02 2.27 1ywuA4 GLN 88 HG2 0.05 -0.01 -0.20 -0.04 2.40 2.20 1ywuA4 GLN 88 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 1ywuA4 GLN 88 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 1ywuA4 GLN 88 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1ywuA4 HIS 89 H 0.11 0.62 0.19 -0.55 8.41 8.78 1ywuA4 HIS 89 HA 0.00 0.16 0.58 -0.75 4.63 4.62 1ywuA4 HIS 89 HB2 -0.00 0.13 -0.11 -0.04 3.26 3.24 1ywuA4 HIS 89 HB3 -0.00 -0.08 0.18 -0.04 3.20 3.26 1ywuA4 HIS 89 HD2 0.00 -0.11 -0.73 -0.04 6.97 6.09 1ywuA4 HIS 89 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1ywuA4 ILE 90 H 0.07 0.26 -0.02 -0.55 8.25 8.01 1ywuA4 ILE 90 HA 0.11 0.17 1.09 -0.75 4.18 4.81 1ywuA4 ILE 90 HB 0.04 0.03 0.12 -0.04 1.89 2.03 1ywuA4 ILE 90 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.44 1ywuA4 ILE 90 HG13 0.05 -0.08 -0.15 -0.04 1.21 0.98 1ywuA4 ILE 90 HG23 0.05 0.05 -0.09 -0.04 0.93 0.89 1ywuA4 ILE 90 HD13 0.02 0.02 -0.06 -0.04 0.88 0.83 1ywuA4 ASP 91 H 0.13 0.28 0.15 -0.55 8.40 8.41 1ywuA4 ASP 91 HA 0.16 0.12 0.42 -0.75 4.63 4.58 1ywuA4 ASP 91 HB2 0.07 0.02 0.21 -0.04 2.71 2.96 1ywuA4 ASP 91 HB3 0.08 -0.10 0.12 -0.04 2.70 2.76 1ywuA4 LEU 92 H 0.04 0.20 0.23 -0.55 8.37 8.29 1ywuA4 LEU 92 HA 0.00 0.14 0.37 -0.75 4.35 4.11 1ywuA4 LEU 92 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 1ywuA4 LEU 92 HB3 -0.01 0.06 0.08 -0.04 1.64 1.72 1ywuA4 LEU 92 HG -0.01 -0.02 0.16 -0.04 1.64 1.73 1ywuA4 LEU 92 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1ywuA4 LEU 92 HD23 -0.02 0.03 0.06 -0.04 0.89 0.92 1ywuA4 ASP 93 H 0.02 0.07 -0.16 -0.55 8.40 7.79 1ywuA4 ASP 93 HA -0.07 0.11 0.47 -0.75 4.63 4.38 1ywuA4 ASP 93 HB2 0.02 0.05 0.11 -0.04 2.71 2.86 1ywuA4 ASP 93 HB3 0.05 -0.07 0.12 -0.04 2.70 2.76 1ywuA4 SER 94 H 0.07 0.09 -0.17 -0.55 8.46 7.90 1ywuA4 SER 94 HA 0.22 0.08 0.43 -0.75 4.49 4.47 1ywuA4 SER 94 HB2 0.06 0.15 0.18 -0.04 3.95 4.30 1ywuA4 SER 94 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 1ywuA4 ILE 95 H 0.03 0.53 -0.25 -0.55 8.25 8.01 1ywuA4 ILE 95 HA 0.02 0.04 0.46 -0.75 4.18 3.95 1ywuA4 ILE 95 HB -0.00 0.12 0.14 -0.04 1.89 2.10 1ywuA4 ILE 95 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1ywuA4 ILE 95 HG13 0.03 0.21 -0.23 -0.04 1.21 1.18 1ywuA4 ILE 95 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1ywuA4 ILE 95 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 1ywuA4 SER 96 H -0.05 0.59 -0.11 -0.55 8.46 8.35 1ywuA4 SER 96 HA -0.06 0.02 0.41 -0.75 4.49 4.10 1ywuA4 SER 96 HB2 -0.24 0.13 0.20 -0.04 3.95 4.01 1ywuA4 SER 96 HB3 -0.15 -0.04 0.06 -0.04 3.93 3.76 1ywuA4 HIS 97 H -0.09 0.48 -0.20 -0.55 8.41 8.06 1ywuA4 HIS 97 HA -0.03 0.05 0.48 -0.75 4.63 4.36 1ywuA4 HIS 97 HB2 -0.03 0.09 0.11 -0.04 3.26 3.39 1ywuA4 HIS 97 HB3 -0.05 -0.04 -0.06 -0.04 3.20 3.00 1ywuA4 HIS 97 HD2 -0.02 -0.07 -0.33 -0.04 6.97 6.51 1ywuA4 HIS 97 HE1 -0.02 -0.00 -0.06 -0.04 7.75 7.62 1ywuA4 LEU 98 H 0.07 0.60 -0.13 -0.55 8.37 8.37 1ywuA4 LEU 98 HA 0.00 -0.00 0.36 -0.75 4.35 3.95 1ywuA4 LEU 98 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 1ywuA4 LEU 98 HB3 0.03 0.08 0.15 -0.04 1.64 1.85 1ywuA4 LEU 98 HG 0.05 0.02 -0.08 -0.04 1.64 1.59 1ywuA4 LEU 98 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 1ywuA4 LEU 98 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 1ywuA4 ARG 99 H 0.00 0.73 -0.11 -0.55 8.46 8.54 1ywuA4 ARG 99 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 1ywuA4 ARG 99 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1ywuA4 ARG 99 HB3 -0.02 0.12 0.16 -0.04 1.80 2.01 1ywuA4 ARG 99 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1ywuA4 ARG 99 HG3 -0.02 0.01 -0.26 -0.04 1.67 1.36 1ywuA4 ARG 99 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 1ywuA4 ARG 99 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1ywuA4 ARG 100 H -0.02 0.44 -0.29 -0.55 8.46 8.05 1ywuA4 ARG 100 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1ywuA4 ARG 100 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 1ywuA4 ARG 100 HB3 -0.00 0.10 0.17 -0.04 1.80 2.02 1ywuA4 ARG 100 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.58 1ywuA4 ARG 100 HG3 -0.01 0.01 -0.19 -0.04 1.67 1.43 1ywuA4 ARG 100 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1ywuA4 ARG 100 HD3 -0.02 -0.05 0.08 -0.04 3.22 3.19 1ywuA4 LEU 101 H -0.02 0.64 -0.11 -0.55 8.37 8.32 1ywuA4 LEU 101 HA -0.07 0.01 0.31 -0.75 4.35 3.83 1ywuA4 LEU 101 HB2 -0.12 0.07 0.08 -0.04 1.64 1.62 1ywuA4 LEU 101 HB3 -0.11 0.05 0.16 -0.04 1.64 1.69 1ywuA4 LEU 101 HG -0.30 -0.01 -0.22 -0.04 1.64 1.08 1ywuA4 LEU 101 HD13 -0.24 -0.01 -0.02 -0.04 0.93 0.63 1ywuA4 LEU 101 HD23 -0.91 -0.02 -0.10 -0.04 0.89 -0.18 1ywuA4 VAL 102 H -0.02 0.68 -0.08 -0.55 8.24 8.28 1ywuA4 VAL 102 HA 0.02 0.02 0.38 -0.75 4.13 3.79 1ywuA4 VAL 102 HB 0.01 0.07 0.12 -0.04 2.12 2.28 1ywuA4 VAL 102 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1ywuA4 VAL 102 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 1ywuA4 GLU 103 H -0.01 0.48 -0.12 -0.55 8.60 8.40 1ywuA4 GLU 103 HA -0.02 0.01 0.30 -0.75 4.29 3.83 1ywuA4 GLU 103 HB2 -0.01 0.06 0.16 -0.04 2.09 2.25 1ywuA4 GLU 103 HB3 -0.02 0.09 0.13 -0.04 1.99 2.15 1ywuA4 GLU 103 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.19 1ywuA4 GLU 103 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 1ywuA4 LEU 104 H -0.03 0.55 -0.32 -0.55 8.37 8.03 1ywuA4 LEU 104 HA -0.03 0.00 0.42 -0.75 4.35 3.99 1ywuA4 LEU 104 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1ywuA4 LEU 104 HB3 -0.03 0.11 0.12 -0.04 1.64 1.80 1ywuA4 LEU 104 HG -0.02 -0.00 -0.08 -0.04 1.64 1.50 1ywuA4 LEU 104 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.91 1ywuA4 LEU 104 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1ywuA4 ASN 105 H -0.02 0.40 -0.28 -0.55 8.53 8.09 1ywuA4 ASN 105 HA 0.00 0.13 0.68 -0.75 4.76 4.81 1ywuA4 ASN 105 HB2 0.02 0.08 0.12 -0.04 2.88 3.06 1ywuA4 ASN 105 HB3 0.08 -0.05 0.14 -0.04 2.79 2.92 1ywuA4 ASN 105 HD21 -0.04 0.61 0.12 -0.04 7.03 7.67 1ywuA4 ASN 105 HD22 -0.05 -0.10 -0.02 -0.04 7.74 7.52 1ywuA4 LEU 106 H -0.06 0.30 -0.59 -0.55 8.37 7.48 1ywuA4 LEU 106 HA -0.12 0.05 0.21 -0.75 4.35 3.74 1ywuA4 LEU 106 HB2 -0.26 0.02 -0.22 -0.04 1.64 1.13 1ywuA4 LEU 106 HB3 -0.55 0.19 0.08 -0.04 1.64 1.32 1ywuA4 LEU 106 HG -0.35 -0.09 0.16 -0.04 1.64 1.31 1ywuA4 LEU 106 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.75 1ywuA4 LEU 106 HD23 -0.71 -0.01 0.01 -0.04 0.89 0.14 1ywuA4 GLY 107 H -0.02 0.60 -0.22 -0.55 8.43 8.24 1ywuA4 GLY 107 HA2 0.04 0.10 0.45 -0.51 4.01 4.09 1ywuA4 GLY 107 HA3 0.04 -0.03 0.24 -0.51 4.01 3.75 1ywuA4 ASP 108 H 0.02 0.31 0.24 -0.55 8.40 8.42 1ywuA4 ASP 108 HA -0.00 0.02 0.46 -0.75 4.63 4.36 1ywuA4 ASP 108 HB2 0.03 0.12 0.14 -0.04 2.71 2.96 1ywuA4 ASP 108 HB3 0.05 -0.01 0.13 -0.04 2.70 2.83 1ywuA4 GLU 109 H 0.01 0.18 0.20 -0.55 8.60 8.44 1ywuA4 GLU 109 HA 0.02 0.15 0.21 -0.75 4.29 3.92 1ywuA4 GLU 109 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 1ywuA4 GLU 109 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1ywuA4 GLU 109 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1ywuA4 GLU 109 HG3 -0.00 0.02 0.11 -0.04 2.34 2.43 1ywuA4 GLU 110 H 0.02 0.08 -0.38 -0.55 8.60 7.78 1ywuA4 GLU 110 HA 0.02 0.10 0.32 -0.75 4.29 3.98 1ywuA4 GLU 110 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 1ywuA4 GLU 110 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1ywuA4 GLU 110 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1ywuA4 GLU 110 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 1ywuA4 LEU 111 H 0.04 0.39 -0.40 -0.55 8.37 7.86 1ywuA4 LEU 111 HA 0.05 0.07 0.43 -0.75 4.35 4.14 1ywuA4 LEU 111 HB2 0.05 0.15 0.05 -0.04 1.64 1.84 1ywuA4 LEU 111 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 1ywuA4 LEU 111 HG 0.06 -0.02 0.04 -0.04 1.64 1.68 1ywuA4 LEU 111 HD13 0.08 -0.02 0.04 -0.04 0.93 1.00 1ywuA4 LEU 111 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1ywuA4 LEU 112 H 0.05 0.34 -0.31 -0.55 8.37 7.90 1ywuA4 LEU 112 HA 0.05 0.03 0.54 -0.75 4.35 4.22 1ywuA4 LEU 112 HB2 0.04 0.21 0.14 -0.04 1.64 1.99 1ywuA4 LEU 112 HB3 0.05 -0.12 0.11 -0.04 1.64 1.63 1ywuA4 LEU 112 HG 0.04 0.01 0.00 -0.04 1.64 1.65 1ywuA4 LEU 112 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1ywuA4 LEU 112 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1ywuA4 GLU 113 H 0.07 0.19 -0.44 -0.55 8.60 7.86 1ywuA4 GLU 113 HA 0.07 0.11 0.43 -0.75 4.29 4.14 1ywuA4 GLU 113 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1ywuA4 GLU 113 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 1ywuA4 GLU 113 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 1ywuA4 GLU 113 HG3 0.03 0.16 -0.05 -0.04 2.34 2.44 1ywuA4 ARG 114 H 0.13 0.12 -0.64 -0.55 8.46 7.52 1ywuA4 ARG 114 HA -0.03 0.10 0.59 -0.75 4.34 4.25 1ywuA4 ARG 114 HB2 0.10 0.10 -0.11 -0.04 1.90 1.95 1ywuA4 ARG 114 HB3 0.01 -0.17 0.07 -0.04 1.80 1.67 1ywuA4 ARG 114 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 1ywuA4 ARG 114 HG3 0.04 0.30 0.02 -0.04 1.67 1.99 1ywuA4 ARG 114 HD2 0.02 0.12 -0.06 -0.04 3.22 3.25 1ywuA4 ARG 114 HD3 0.03 -0.08 -0.04 -0.04 3.22 3.09 1ywuA4 GLU 115 H -0.07 0.12 0.09 -0.55 8.60 8.19 1ywuA4 GLU 115 HA -0.53 0.28 0.82 -0.75 4.29 4.11 1ywuA4 GLU 115 HB2 -0.10 0.09 -0.00 -0.04 2.09 2.04 1ywuA4 GLU 115 HB3 -0.07 -0.13 -0.02 -0.04 1.99 1.73 1ywuA4 GLU 115 HG2 -0.15 0.12 0.05 -0.04 2.34 2.33 1ywuA4 GLU 115 HG3 -0.06 0.05 0.01 -0.04 2.34 2.30 1ywuA4 LEU 116 H -0.07 0.23 0.07 -0.55 8.37 8.06 1ywuA4 LEU 116 HA -0.04 0.12 0.34 -0.75 4.35 4.02 1ywuA4 LEU 116 HB2 0.02 0.10 0.01 -0.04 1.64 1.73 1ywuA4 LEU 116 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.55 1ywuA4 LEU 116 HG -0.91 0.02 -0.33 -0.04 1.64 0.38 1ywuA4 LEU 116 HD13 -0.53 0.00 -0.07 -0.04 0.93 0.29 1ywuA4 LEU 116 HD23 -0.13 0.02 -0.21 -0.04 0.89 0.53 1ywuA4 ALA 117 H -0.07 0.07 -0.24 -0.55 8.40 7.61 1ywuA4 ALA 117 HA -0.00 0.14 0.37 -0.75 4.34 4.09 1ywuA4 ALA 117 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 1ywuA4 LEU 118 H -0.05 0.29 -0.78 -0.55 8.37 7.28 1ywuA4 LEU 118 HA 0.01 0.17 0.72 -0.75 4.35 4.49 1ywuA4 LEU 118 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 1ywuA4 LEU 118 HB3 -0.00 0.03 0.12 -0.04 1.64 1.75 1ywuA4 LEU 118 HG -0.02 -0.11 -0.10 -0.04 1.64 1.37 1ywuA4 LEU 118 HD13 -0.02 -0.04 0.03 -0.04 0.93 0.86 1ywuA4 LEU 118 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1ywuA4 LEU 119 H -0.09 0.27 -0.36 -0.55 8.37 7.64 1ywuA4 LEU 119 HA -0.02 0.08 0.67 -0.75 4.35 4.33 1ywuA4 LEU 119 HB2 -0.13 0.06 0.12 -0.04 1.64 1.65 1ywuA4 LEU 119 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.41 1ywuA4 LEU 119 HG -0.01 0.02 -0.13 -0.04 1.64 1.49 1ywuA4 LEU 119 HD13 0.13 0.07 -0.36 -0.04 0.93 0.74 1ywuA4 LEU 119 HD23 -0.09 -0.03 -0.30 -0.04 0.89 0.43 1ywuA4 VAL 120 H -0.01 0.25 0.10 -0.55 8.24 8.03 1ywuA4 VAL 120 HA 0.02 0.07 0.58 -0.75 4.13 4.04 1ywuA4 VAL 120 HB 0.01 0.02 0.01 -0.04 2.12 2.13 1ywuA4 VAL 120 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1ywuA4 VAL 120 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 1ywuA4 SER 121 H 0.02 0.07 0.04 -0.55 8.46 8.04 1ywuA4 SER 121 HA -0.01 0.11 0.23 -0.75 4.49 4.07 1ywuA4 SER 121 HB2 -0.27 -0.08 0.09 -0.04 3.95 3.64 1ywuA4 SER 121 HB3 0.11 0.04 0.04 -0.04 3.93 4.07 1ywuA4 ALA 122 H -0.30 0.12 0.07 -0.55 8.40 7.75 1ywuA4 ALA 122 HA -0.05 0.12 0.38 -0.75 4.34 4.04 1ywuA4 ALA 122 HB3 -0.17 0.01 0.08 -0.04 1.41 1.30 1ywuA4 HIS 123 H -0.52 0.01 -0.32 -0.55 8.41 7.03 1ywuA4 HIS 123 HA 0.02 0.17 0.79 -0.75 4.63 4.85 1ywuA4 HIS 123 HB2 0.02 0.02 -0.05 -0.04 3.26 3.20 1ywuA4 HIS 123 HB3 0.01 0.03 0.00 -0.04 3.20 3.19 1ywuA4 HIS 123 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 1ywuA4 HIS 123 HE1 0.09 -0.01 -0.00 -0.04 7.75 7.79 1ywuA4 ASP 124 H 0.07 0.29 0.05 -0.55 8.40 8.25 1ywuA4 ASP 124 HA 0.07 0.04 0.71 -0.75 4.63 4.70 1ywuA4 ASP 124 HB2 0.03 -0.04 -0.02 -0.04 2.71 2.64 1ywuA4 ASP 124 HB3 0.02 0.16 -0.06 -0.04 2.70 2.78 1ywuA4 ASP 125 H 0.08 0.14 0.04 -0.55 8.40 8.10 1ywuA4 ASP 125 HA 0.04 0.11 0.20 -0.75 4.63 4.23 1ywuA4 ASP 125 HB2 0.04 0.17 -0.25 -0.04 2.71 2.64 1ywuA4 ASP 125 HB3 0.05 -0.00 -0.12 -0.04 2.70 2.58