============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 4 0.900 5.927 7.584 9.614 -99.200 -91.000 PHE 5 1.000 5.910 4.077 16.471 -99.200 -91.000 TRP 8 1.040 -3.208 11.229 12.509 -99.200 -91.000 TRP6 8 1.020 -4.163 12.157 10.524 -99.200 -91.000 TYR 9 0.840 -4.424 16.698 21.150 -99.200 -91.000 PHE 10 1.000 -8.200 19.775 17.846 -99.200 -91.000 PHE 12 1.000 -4.910 22.277 24.080 -99.200 -91.000 PHE 30 1.000 6.588 11.945 18.132 -99.200 -91.000 TYR 33 0.840 -1.383 16.542 10.406 -99.200 -91.000 PHE 35 1.000 -5.746 17.990 13.927 -99.200 -91.000 TRP 40 1.040 -11.656 18.806 14.749 -99.200 -91.000 TRP6 40 1.020 -10.743 16.619 14.679 -99.200 -91.000 TYR 67 0.840 -2.391 0.678 17.983 -99.200 -91.000 PHE 81 1.000 8.110 2.841 23.347 -99.200 -91.000 TYR 91 0.840 -0.260 -2.512 36.105 -99.200 -91.000 TYR 92 0.840 -1.170 0.648 44.133 -99.200 -91.000 TYR 105 0.840 -5.307 17.002 31.271 -99.200 -91.000 TYR 109 0.840 -9.523 21.012 29.047 -99.200 -91.000 PHE 112 1.000 -6.666 26.336 28.032 -99.200 -91.000 PHE 126 1.000 -5.857 23.526 41.782 -99.200 -91.000 HIS 149 0.900 13.041 8.217 38.340 -99.200 -91.000 PHE 161 1.000 -1.560 11.633 33.136 -99.200 -91.000 PHE 163 1.000 8.219 17.532 33.070 -99.200 -91.000 HIS 168 0.900 -1.170 20.525 31.172 -99.200 -91.000 PHE 176 1.000 -1.694 25.823 45.581 -99.200 -91.000 PHE 181 1.000 0.853 20.848 47.646 -99.200 -91.000 HIS 185 0.900 9.408 24.425 41.343 -99.200 -91.000 PHE 187 1.000 8.580 13.892 39.105 -99.200 -91.000 HIS 188 0.900 7.855 20.801 35.816 -99.200 -91.000 TYR 201 0.840 9.167 17.116 23.043 -99.200 -91.000 PHE 210 1.000 -4.392 22.322 29.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wb9A1 ASP 2 HA 0.04 0.00 0.27 -0.75 4.63 4.18 2wb9A1 ASP 2 HB2 0.06 0.00 0.01 -0.04 2.71 2.74 2wb9A1 ASP 2 HB3 0.05 0.00 0.07 -0.04 2.70 2.78 2wb9A1 LYS 3 H 0.03 0.19 0.12 -0.55 8.42 8.20 2wb9A1 LYS 3 HA 0.02 0.14 0.65 -0.75 4.32 4.38 2wb9A1 LYS 3 HB2 0.02 0.08 0.06 -0.04 1.87 1.99 2wb9A1 LYS 3 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 2wb9A1 LYS 3 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 2wb9A1 LYS 3 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 2wb9A1 LYS 3 HD2 0.01 -0.06 -0.16 -0.04 1.69 1.44 2wb9A1 LYS 3 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2wb9A1 LYS 3 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2wb9A1 LYS 3 HE3 0.01 0.22 0.10 -0.04 2.99 3.28 2wb9A1 GLN 4 H 0.05 -0.18 -0.37 -0.55 8.47 7.42 2wb9A1 GLN 4 HA 0.02 0.32 0.28 -0.75 4.36 4.23 2wb9A1 GLN 4 HB2 0.08 -0.06 -0.01 -0.04 2.15 2.12 2wb9A1 GLN 4 HB3 0.13 0.01 -0.11 -0.04 2.02 2.01 2wb9A1 GLN 4 HG2 0.05 -0.10 -0.07 -0.04 2.40 2.24 2wb9A1 GLN 4 HG3 0.09 0.00 -0.00 -0.04 2.39 2.44 2wb9A1 GLN 4 HE21 0.13 -0.02 -0.01 -0.04 6.97 7.02 2wb9A1 GLN 4 HE22 0.10 -0.01 0.01 -0.04 7.69 7.75 2wb9A1 HIS 5 H -0.05 0.43 0.32 -0.55 8.41 8.56 2wb9A1 HIS 5 HA 0.13 0.08 0.49 -0.75 4.63 4.57 2wb9A1 HIS 5 HB2 0.03 0.26 -0.18 -0.04 3.26 3.34 2wb9A1 HIS 5 HB3 0.01 -0.08 -0.01 -0.04 3.20 3.08 2wb9A1 HIS 5 HD2 0.06 -0.05 -0.25 -0.04 6.97 6.68 2wb9A1 HIS 5 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.68 2wb9A1 PHE 6 H -0.17 0.25 0.22 -0.55 8.34 8.09 2wb9A1 PHE 6 HA 0.03 0.30 1.00 -0.75 4.62 5.20 2wb9A1 PHE 6 HB2 0.05 0.02 0.17 -0.04 3.15 3.34 2wb9A1 PHE 6 HB3 0.04 -0.05 -0.05 -0.04 3.06 2.96 2wb9A1 PHE 6 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 2wb9A1 PHE 6 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.27 2wb9A1 PHE 6 HZ 0.10 0.00 -0.08 -0.04 7.32 7.30 2wb9A1 LYS 7 H 0.19 0.69 0.33 -0.55 8.42 9.07 2wb9A1 LYS 7 HA 0.12 0.21 1.01 -0.75 4.32 4.90 2wb9A1 LYS 7 HB2 0.19 0.03 -0.02 -0.04 1.87 2.03 2wb9A1 LYS 7 HB3 0.26 -0.04 0.19 -0.04 1.79 2.16 2wb9A1 LYS 7 HG2 -0.31 -0.03 -0.34 -0.04 1.46 0.73 2wb9A1 LYS 7 HG3 -0.10 0.03 0.02 -0.04 1.46 1.36 2wb9A1 LYS 7 HD2 -0.10 0.02 -0.05 -0.04 1.69 1.52 2wb9A1 LYS 7 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 2wb9A1 LYS 7 HE2 -2.20 -0.02 -0.11 -0.04 2.99 0.61 2wb9A1 LYS 7 HE3 -0.87 -0.02 -0.08 -0.04 2.99 1.99 2wb9A1 LEU 8 H 0.28 0.69 0.33 -0.55 8.37 9.12 2wb9A1 LEU 8 HA 0.36 0.20 1.03 -0.75 4.35 5.18 2wb9A1 LEU 8 HB2 0.19 -0.04 -0.02 -0.04 1.64 1.73 2wb9A1 LEU 8 HB3 0.34 -0.02 0.15 -0.04 1.64 2.07 2wb9A1 LEU 8 HG 0.22 0.06 -0.31 -0.04 1.64 1.56 2wb9A1 LEU 8 HD13 0.12 0.02 -0.07 -0.04 0.93 0.96 2wb9A1 LEU 8 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.78 2wb9A1 TRP 9 H 0.65 0.68 0.43 -0.55 7.97 9.18 2wb9A1 TRP 9 HA 0.33 0.33 1.11 -0.75 4.62 5.63 2wb9A1 TRP 9 HB2 0.30 -0.13 0.20 -0.04 3.23 3.56 2wb9A1 TRP 9 HB3 0.51 0.02 -0.03 -0.04 3.23 3.69 2wb9A1 TRP 9 HD1 0.22 0.14 -0.04 -0.04 7.22 7.50 2wb9A1 TRP 9 HE1 0.15 -0.01 -0.08 -0.04 10.20 10.22 2wb9A1 TRP 9 HE3 0.49 -0.03 -0.10 -0.04 7.59 7.90 2wb9A1 TRP 9 HZ2 0.07 0.01 -0.07 -0.04 7.44 7.41 2wb9A1 TRP 9 HZ3 0.21 -0.00 -0.09 -0.04 7.13 7.21 2wb9A1 TRP 9 HH2 0.05 0.03 -0.07 -0.04 7.19 7.16 2wb9A1 TYR 10 H -0.06 0.76 0.42 -0.55 8.29 8.86 2wb9A1 TYR 10 HA -0.15 -0.03 0.31 -0.75 4.56 3.93 2wb9A1 TYR 10 HB2 0.08 -0.02 -0.21 -0.04 3.06 2.87 2wb9A1 TYR 10 HB3 -0.02 0.20 0.08 -0.04 2.98 3.19 2wb9A1 TYR 10 HD2 0.13 0.19 0.01 -0.04 7.15 7.44 2wb9A1 TYR 10 HE2 0.32 0.07 -0.33 -0.04 6.85 6.86 2wb9A1 PHE 11 H -1.14 0.05 0.08 -0.55 8.34 6.78 2wb9A1 PHE 11 HA -0.96 0.28 0.73 -0.75 4.62 3.92 2wb9A1 PHE 11 HB2 -0.91 -0.04 -0.05 -0.04 3.15 2.11 2wb9A1 PHE 11 HB3 -0.45 -0.02 0.01 -0.04 3.06 2.55 2wb9A1 PHE 11 HD2 -0.67 -0.05 -0.02 -0.04 7.28 6.50 2wb9A1 PHE 11 HE2 -0.52 -0.00 -0.01 -0.04 7.38 6.81 2wb9A1 PHE 11 HZ -2.06 0.07 -0.02 -0.04 7.32 5.27 2wb9A1 GLN 12 H 0.00 0.16 0.03 -0.55 8.47 8.11 2wb9A1 GLN 12 HA 0.04 0.14 0.46 -0.75 4.36 4.25 2wb9A1 GLN 12 HB2 0.08 -0.08 0.16 -0.04 2.15 2.26 2wb9A1 GLN 12 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 2wb9A1 GLN 12 HG2 -0.01 0.07 -0.13 -0.04 2.40 2.29 2wb9A1 GLN 12 HG3 -0.06 0.07 -0.38 -0.04 2.39 1.97 2wb9A1 GLN 12 HE21 0.04 -0.07 -0.03 -0.04 6.97 6.88 2wb9A1 GLN 12 HE22 0.00 0.37 -0.05 -0.04 7.69 7.97 2wb9A1 PHE 13 H 0.27 0.64 0.06 -0.55 8.34 8.77 2wb9A1 PHE 13 HA 0.10 -0.00 0.66 -0.75 4.62 4.62 2wb9A1 PHE 13 HB2 0.00 -0.06 -0.86 -0.04 3.15 2.20 2wb9A1 PHE 13 HB3 0.18 0.03 -0.38 -0.04 3.06 2.84 2wb9A1 PHE 13 HD2 0.24 0.06 -0.16 -0.04 7.28 7.37 2wb9A1 PHE 13 HE2 0.20 0.04 -0.04 -0.04 7.38 7.54 2wb9A1 PHE 13 HZ 0.05 0.11 -0.05 -0.04 7.32 7.39 2wb9A1 ARG 14 H -0.28 -0.07 0.05 -0.55 8.46 7.62 2wb9A1 ARG 14 HA 0.12 0.13 0.54 -0.75 4.34 4.37 2wb9A1 ARG 14 HB2 -0.16 0.13 0.17 -0.04 1.90 2.00 2wb9A1 ARG 14 HB3 -0.02 0.01 0.04 -0.04 1.80 1.80 2wb9A1 ARG 14 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 2wb9A1 ARG 14 HG3 -0.03 -0.06 -0.10 -0.04 1.67 1.45 2wb9A1 ARG 14 HD2 -0.15 -0.00 -0.02 -0.04 3.22 3.01 2wb9A1 ARG 14 HD3 -0.06 0.11 -0.04 -0.04 3.22 3.19 2wb9A1 GLY 15 H -0.07 0.65 0.09 -0.55 8.43 8.56 2wb9A1 GLY 15 HA2 0.45 0.12 0.29 -0.51 4.01 4.36 2wb9A1 GLY 15 HA3 0.67 -0.04 0.16 -0.51 4.01 4.28 2wb9A1 ARG 16 H 0.32 0.15 0.16 -0.55 8.46 8.53 2wb9A1 ARG 16 HA -0.06 0.07 0.33 -0.75 4.34 3.93 2wb9A1 ARG 16 HB2 -0.07 0.07 0.13 -0.04 1.90 1.98 2wb9A1 ARG 16 HB3 -0.07 -0.10 0.13 -0.04 1.80 1.72 2wb9A1 ARG 16 HG2 0.15 -0.02 0.11 -0.04 1.67 1.86 2wb9A1 ARG 16 HG3 0.04 0.07 0.09 -0.04 1.67 1.83 2wb9A1 ARG 16 HD2 -0.43 0.00 -0.06 -0.04 3.22 2.69 2wb9A1 ARG 16 HD3 -0.14 0.06 -0.00 -0.04 3.22 3.10 2wb9A1 ALA 17 H -0.42 0.36 -0.12 -0.55 8.40 7.67 2wb9A1 ALA 17 HA -0.25 0.01 0.48 -0.75 4.34 3.82 2wb9A1 ALA 17 HB3 -0.43 0.05 0.02 -0.04 1.41 1.01 2wb9A1 GLU 18 H 0.02 0.46 -0.36 -0.55 8.60 8.17 2wb9A1 GLU 18 HA 0.07 0.02 0.19 -0.75 4.29 3.81 2wb9A1 GLU 18 HB2 0.08 -0.05 -0.05 -0.04 2.09 2.03 2wb9A1 GLU 18 HB3 0.08 0.07 -0.07 -0.04 1.99 2.03 2wb9A1 GLU 18 HG2 0.08 0.05 -0.06 -0.04 2.34 2.37 2wb9A1 GLU 18 HG3 0.11 -0.09 -0.12 -0.04 2.34 2.20 2wb9A1 PRO 19 HA 0.08 0.06 0.32 -0.51 4.44 4.39 2wb9A1 PRO 19 HB2 0.05 0.03 -0.04 -0.04 2.28 2.28 2wb9A1 PRO 19 HB3 0.19 -0.01 -0.02 -0.04 2.02 2.14 2wb9A1 PRO 19 HG2 0.34 0.05 -0.02 -0.04 2.03 2.36 2wb9A1 PRO 19 HG3 0.27 0.04 -0.03 -0.04 2.03 2.27 2wb9A1 PRO 19 HD2 0.03 0.30 -0.35 -0.04 3.68 3.62 2wb9A1 PRO 19 HD3 0.10 0.20 -0.07 -0.04 3.65 3.84 2wb9A1 ILE 20 H -0.04 0.37 -0.35 -0.55 8.25 7.69 2wb9A1 ILE 20 HA -0.10 0.00 0.27 -0.75 4.18 3.60 2wb9A1 ILE 20 HB -0.09 0.00 0.13 -0.04 1.89 1.89 2wb9A1 ILE 20 HG12 -0.08 -0.05 -0.06 -0.04 1.49 1.26 2wb9A1 ILE 20 HG13 -0.06 -0.05 0.01 -0.04 1.21 1.07 2wb9A1 ILE 20 HG23 -0.17 0.01 -0.21 -0.04 0.93 0.53 2wb9A1 ILE 20 HD13 -0.04 0.00 0.00 -0.04 0.88 0.80 2wb9A1 ARG 21 H -0.08 0.47 -0.11 -0.55 8.46 8.20 2wb9A1 ARG 21 HA -0.41 0.03 0.35 -0.75 4.34 3.56 2wb9A1 ARG 21 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 2wb9A1 ARG 21 HB3 0.08 0.01 -0.07 -0.04 1.80 1.78 2wb9A1 ARG 21 HG2 0.24 -0.02 -0.07 -0.04 1.67 1.79 2wb9A1 ARG 21 HG3 0.05 0.06 -0.09 -0.04 1.67 1.66 2wb9A1 ARG 21 HD2 0.21 -0.02 -0.10 -0.04 3.22 3.27 2wb9A1 ARG 21 HD3 0.35 0.02 -0.08 -0.04 3.22 3.47 2wb9A1 LEU 22 H -0.08 0.69 -0.19 -0.55 8.37 8.24 2wb9A1 LEU 22 HA -0.31 0.07 0.41 -0.75 4.35 3.77 2wb9A1 LEU 22 HB2 -0.03 0.04 0.06 -0.04 1.64 1.66 2wb9A1 LEU 22 HB3 -0.11 -0.08 0.00 -0.04 1.64 1.42 2wb9A1 LEU 22 HG 0.05 0.15 -0.10 -0.04 1.64 1.70 2wb9A1 LEU 22 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2wb9A1 LEU 22 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2wb9A1 LEU 23 H -0.10 0.56 -0.21 -0.55 8.37 8.08 2wb9A1 LEU 23 HA -0.03 -0.03 0.28 -0.75 4.35 3.82 2wb9A1 LEU 23 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 2wb9A1 LEU 23 HB3 -0.05 0.07 0.14 -0.04 1.64 1.77 2wb9A1 LEU 23 HG 0.28 0.04 -0.21 -0.04 1.64 1.71 2wb9A1 LEU 23 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.87 2wb9A1 LEU 23 HD23 -0.08 -0.04 -0.03 -0.04 0.89 0.70 2wb9A1 LEU 24 H -0.22 0.65 -0.11 -0.55 8.37 8.14 2wb9A1 LEU 24 HA -0.23 0.01 0.24 -0.75 4.35 3.62 2wb9A1 LEU 24 HB2 -0.70 0.07 0.07 -0.04 1.64 1.03 2wb9A1 LEU 24 HB3 -0.39 0.15 -0.06 -0.04 1.64 1.30 2wb9A1 LEU 24 HG -0.29 -0.01 -0.02 -0.04 1.64 1.29 2wb9A1 LEU 24 HD13 -0.85 -0.02 -0.18 -0.04 0.93 -0.16 2wb9A1 LEU 24 HD23 -0.37 -0.00 -0.11 -0.04 0.89 0.37 2wb9A1 THR 25 H -0.22 0.53 -0.31 -0.55 8.28 7.73 2wb9A1 THR 25 HA -0.08 0.08 0.34 -0.75 4.39 3.98 2wb9A1 THR 25 HB -0.30 0.06 0.11 -0.04 4.32 4.14 2wb9A1 THR 25 HG23 -0.14 -0.05 -0.28 -0.04 1.22 0.70 2wb9A1 CYS 26 H -0.16 0.73 -0.09 -0.55 8.50 8.43 2wb9A1 CYS 26 HA -0.12 0.00 0.48 -0.75 4.58 4.19 2wb9A1 CYS 26 HB2 -0.10 0.00 0.11 -0.04 2.97 2.94 2wb9A1 CYS 26 HB3 -0.09 0.14 -0.03 -0.04 2.97 2.95 2wb9A1 ALA 27 H -0.25 0.63 -0.26 -0.55 8.40 7.98 2wb9A1 ALA 27 HA -0.30 0.09 0.48 -0.75 4.34 3.86 2wb9A1 ALA 27 HB3 -0.95 -0.01 0.04 -0.04 1.41 0.45 2wb9A1 GLY 28 H -0.19 0.28 -0.61 -0.55 8.43 7.36 2wb9A1 GLY 28 HA2 -0.10 0.01 0.24 -0.51 4.01 3.65 2wb9A1 GLY 28 HA3 -0.13 0.06 0.41 -0.51 4.01 3.84 2wb9A1 VAL 29 H -0.24 0.48 -0.12 -0.55 8.24 7.81 2wb9A1 VAL 29 HA -0.12 0.10 0.63 -0.75 4.13 3.98 2wb9A1 VAL 29 HB -0.38 -0.08 0.06 -0.04 2.12 1.67 2wb9A1 VAL 29 HG13 -0.61 -0.00 -0.22 -0.04 0.97 0.10 2wb9A1 VAL 29 HG23 -0.45 0.01 -0.17 -0.04 0.95 0.30 2wb9A1 LYS 30 H 0.01 0.16 0.14 -0.55 8.42 8.18 2wb9A1 LYS 30 HA 0.05 0.00 0.48 -0.75 4.32 4.09 2wb9A1 LYS 30 HB2 0.04 0.00 0.14 -0.04 1.87 2.01 2wb9A1 LYS 30 HB3 0.04 0.00 -0.04 -0.04 1.79 1.75 2wb9A1 LYS 30 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2wb9A1 LYS 30 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.42 2wb9A1 LYS 30 HD2 -0.01 -0.02 -0.26 -0.04 1.69 1.35 2wb9A1 LYS 30 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 2wb9A1 LYS 30 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2wb9A1 LYS 30 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2wb9A1 PHE 31 H -0.11 0.31 0.20 -0.55 8.34 8.19 2wb9A1 PHE 31 HA -0.03 0.17 0.70 -0.75 4.62 4.70 2wb9A1 PHE 31 HB2 0.04 -0.00 -0.11 -0.04 3.15 3.03 2wb9A1 PHE 31 HB3 -0.09 0.06 -0.34 -0.04 3.06 2.65 2wb9A1 PHE 31 HD2 -0.03 0.16 -0.27 -0.04 7.28 7.09 2wb9A1 PHE 31 HE2 -0.05 0.00 -0.10 -0.04 7.38 7.19 2wb9A1 PHE 31 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 2wb9A1 GLU 32 H 0.01 0.73 0.35 -0.55 8.60 9.15 2wb9A1 GLU 32 HA -0.07 0.10 0.66 -0.75 4.29 4.23 2wb9A1 GLU 32 HB2 0.14 0.05 0.13 -0.04 2.09 2.38 2wb9A1 GLU 32 HB3 0.06 -0.02 0.38 -0.04 1.99 2.36 2wb9A1 GLU 32 HG2 -0.00 -0.06 -0.20 -0.04 2.34 2.04 2wb9A1 GLU 32 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 2wb9A1 ASP 33 H -0.16 0.24 0.12 -0.55 8.40 8.05 2wb9A1 ASP 33 HA 0.24 0.07 0.74 -0.75 4.63 4.93 2wb9A1 ASP 33 HB2 -0.44 0.02 -0.00 -0.04 2.71 2.25 2wb9A1 ASP 33 HB3 -0.08 0.02 0.21 -0.04 2.70 2.81 2wb9A1 TYR 34 H 0.17 0.68 0.21 -0.55 8.29 8.80 2wb9A1 TYR 34 HA -0.05 0.05 0.39 -0.75 4.56 4.20 2wb9A1 TYR 34 HB2 -0.27 -0.03 -0.03 -0.04 3.06 2.69 2wb9A1 TYR 34 HB3 -0.33 0.10 0.18 -0.04 2.98 2.89 2wb9A1 TYR 34 HD2 -0.44 -0.00 -0.04 -0.04 7.15 6.62 2wb9A1 TYR 34 HE2 0.05 0.01 -0.09 -0.04 6.85 6.77 2wb9A1 GLN 35 H -0.05 0.25 0.18 -0.55 8.47 8.30 2wb9A1 GLN 35 HA -0.37 0.37 0.89 -0.75 4.36 4.50 2wb9A1 GLN 35 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.16 2wb9A1 GLN 35 HB3 -0.09 -0.07 -0.23 -0.04 2.02 1.59 2wb9A1 GLN 35 HG2 0.04 0.06 -0.23 -0.04 2.40 2.23 2wb9A1 GLN 35 HG3 0.04 0.08 -0.27 -0.04 2.39 2.20 2wb9A1 GLN 35 HE21 0.12 -0.03 -0.09 -0.04 6.97 6.93 2wb9A1 GLN 35 HE22 0.13 -0.01 -0.11 -0.04 7.69 7.66 2wb9A1 PHE 36 H -1.25 0.54 0.20 -0.55 8.34 7.28 2wb9A1 PHE 36 HA -0.20 0.20 0.82 -0.75 4.62 4.68 2wb9A1 PHE 36 HB2 -0.04 -0.06 0.01 -0.04 3.15 3.02 2wb9A1 PHE 36 HB3 -0.42 0.04 -0.04 -0.04 3.06 2.61 2wb9A1 PHE 36 HD2 -0.33 0.05 -0.24 -0.04 7.28 6.72 2wb9A1 PHE 36 HE2 -1.01 -0.04 -0.19 -0.04 7.38 6.10 2wb9A1 PHE 36 HZ -0.75 -0.02 -0.27 -0.04 7.32 6.24 2wb9A1 THR 37 H 0.20 0.13 0.16 -0.55 8.28 8.22 2wb9A1 THR 37 HA 0.13 0.18 0.51 -0.75 4.39 4.46 2wb9A1 THR 37 HB 0.12 -0.01 0.16 -0.04 4.32 4.55 2wb9A1 THR 37 HG23 0.09 0.06 0.07 -0.04 1.22 1.41 2wb9A1 MET 38 H 0.18 0.22 0.21 -0.55 8.47 8.53 2wb9A1 MET 38 HA 0.42 0.00 0.42 -0.75 4.52 4.61 2wb9A1 MET 38 HB2 0.13 -0.01 0.15 -0.04 2.15 2.37 2wb9A1 MET 38 HB3 0.16 0.08 0.02 -0.04 2.03 2.25 2wb9A1 MET 38 HG2 0.10 0.00 0.12 -0.04 2.63 2.81 2wb9A1 MET 38 HG3 0.05 0.00 0.07 -0.04 2.56 2.63 2wb9A1 MET 38 HE3 0.07 0.02 0.03 -0.04 2.10 2.18 2wb9A1 ASP 39 H 0.15 0.07 -0.18 -0.55 8.40 7.89 2wb9A1 ASP 39 HA 0.12 0.00 0.38 -0.75 4.63 4.37 2wb9A1 ASP 39 HB2 0.10 0.00 0.04 -0.04 2.71 2.81 2wb9A1 ASP 39 HB3 0.08 0.00 0.04 -0.04 2.70 2.77 2wb9A1 GLN 40 H 0.18 0.09 -0.35 -0.55 8.47 7.85 2wb9A1 GLN 40 HA 0.08 0.16 0.47 -0.75 4.36 4.31 2wb9A1 GLN 40 HB2 0.19 0.07 0.04 -0.04 2.15 2.42 2wb9A1 GLN 40 HB3 0.10 0.05 0.00 -0.04 2.02 2.14 2wb9A1 GLN 40 HG2 0.11 0.10 -0.01 -0.04 2.40 2.56 2wb9A1 GLN 40 HG3 0.13 -0.13 0.02 -0.04 2.39 2.37 2wb9A1 GLN 40 HE21 0.27 0.05 -0.01 -0.04 6.97 7.24 2wb9A1 GLN 40 HE22 0.17 0.06 -0.01 -0.04 7.69 7.86 2wb9A1 TRP 41 H 0.34 0.19 -0.35 -0.55 7.97 7.60 2wb9A1 TRP 41 HA -0.37 -0.02 0.19 -0.75 4.62 3.66 2wb9A1 TRP 41 HB2 0.13 -0.04 0.04 -0.04 3.23 3.32 2wb9A1 TRP 41 HB3 0.17 0.18 0.14 -0.04 3.23 3.68 2wb9A1 TRP 41 HD1 0.21 0.03 -0.04 -0.04 7.22 7.38 2wb9A1 TRP 41 HE1 0.20 0.06 -0.01 -0.04 10.20 10.40 2wb9A1 TRP 41 HE3 -0.99 -0.02 -0.08 -0.04 7.59 6.46 2wb9A1 TRP 41 HZ2 0.12 0.33 0.04 -0.04 7.44 7.89 2wb9A1 TRP 41 HZ3 -0.20 0.03 -0.26 -0.04 7.13 6.66 2wb9A1 TRP 41 HH2 0.03 0.01 -0.45 -0.04 7.19 6.73 2wb9A1 PRO 42 HA -0.44 0.06 0.28 -0.51 4.44 3.83 2wb9A1 PRO 42 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 2wb9A1 PRO 42 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 2wb9A1 PRO 42 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 2wb9A1 PRO 42 HG3 0.07 0.00 0.05 -0.04 2.03 2.12 2wb9A1 PRO 42 HD2 0.07 0.33 -0.33 -0.04 3.68 3.71 2wb9A1 PRO 42 HD3 0.24 0.22 0.05 -0.04 3.65 4.11 2wb9A1 THR 43 H -0.11 0.34 -0.35 -0.55 8.28 7.62 2wb9A1 THR 43 HA -0.14 0.20 0.87 -0.75 4.39 4.57 2wb9A1 THR 43 HB -0.05 -0.01 0.11 -0.04 4.32 4.33 2wb9A1 THR 43 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 2wb9A1 ILE 44 H -0.30 0.33 -0.15 -0.55 8.25 7.57 2wb9A1 ILE 44 HA -0.09 0.13 0.68 -0.75 4.18 4.14 2wb9A1 ILE 44 HB -0.31 0.01 0.06 -0.04 1.89 1.60 2wb9A1 ILE 44 HG12 0.17 0.02 -0.09 -0.04 1.49 1.55 2wb9A1 ILE 44 HG13 -0.03 0.07 -0.15 -0.04 1.21 1.05 2wb9A1 ILE 44 HG23 -0.02 -0.02 -0.30 -0.04 0.93 0.54 2wb9A1 ILE 44 HD13 -0.19 -0.04 -0.18 -0.04 0.88 0.44 2wb9A1 LYS 45 H -1.08 0.69 0.12 -0.55 8.42 7.59 2wb9A1 LYS 45 HA -1.05 -0.05 0.30 -0.75 4.32 2.76 2wb9A1 LYS 45 HB2 -2.59 -0.04 0.03 -0.04 1.87 -0.77 2wb9A1 LYS 45 HB3 -0.83 0.11 0.04 -0.04 1.79 1.07 2wb9A1 LYS 45 HG2 -0.34 -0.02 -0.26 -0.04 1.46 0.80 2wb9A1 LYS 45 HG3 -0.40 0.08 0.02 -0.04 1.46 1.12 2wb9A1 LYS 45 HD2 -0.31 -0.07 -0.02 -0.04 1.69 1.25 2wb9A1 LYS 45 HD3 -0.31 0.01 -0.03 -0.04 1.68 1.30 2wb9A1 LYS 45 HE2 0.07 -0.06 0.01 -0.04 2.99 2.97 2wb9A1 LYS 45 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2wb9A1 PRO 46 HA -0.16 0.06 0.28 -0.51 4.44 4.11 2wb9A1 PRO 46 HB2 -0.12 0.04 -0.06 -0.04 2.28 2.10 2wb9A1 PRO 46 HB3 -0.12 -0.02 0.07 -0.04 2.02 1.92 2wb9A1 PRO 46 HG2 -0.15 0.04 0.03 -0.04 2.03 1.91 2wb9A1 PRO 46 HG3 -0.20 -0.01 0.02 -0.04 2.03 1.80 2wb9A1 PRO 46 HD2 -0.24 0.19 -0.57 -0.04 3.68 3.02 2wb9A1 PRO 46 HD3 -0.42 0.13 -0.22 -0.04 3.65 3.09 2wb9A1 THR 47 H -0.21 0.55 -0.60 -0.55 8.28 7.47 2wb9A1 THR 47 HA -0.10 0.14 0.80 -0.75 4.39 4.47 2wb9A1 THR 47 HB -0.09 -0.08 0.09 -0.04 4.32 4.20 2wb9A1 THR 47 HG23 -0.08 -0.00 -0.07 -0.04 1.22 1.03 2wb9A1 LEU 48 H -0.18 0.39 -0.10 -0.55 8.37 7.93 2wb9A1 LEU 48 HA -0.22 0.20 0.91 -0.75 4.35 4.50 2wb9A1 LEU 48 HB2 -0.05 -0.07 -0.08 -0.04 1.64 1.40 2wb9A1 LEU 48 HB3 -0.15 0.04 -0.08 -0.04 1.64 1.41 2wb9A1 LEU 48 HG -0.26 0.16 -0.21 -0.04 1.64 1.29 2wb9A1 LEU 48 HD13 -0.00 -0.03 -0.22 -0.04 0.93 0.64 2wb9A1 LEU 48 HD23 -0.91 0.01 -0.19 -0.04 0.89 -0.23 2wb9A1 PRO 49 HA -0.04 0.05 0.40 -0.51 4.44 4.34 2wb9A1 PRO 49 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.23 2wb9A1 PRO 49 HB3 -0.05 0.06 0.10 -0.04 2.02 2.08 2wb9A1 PRO 49 HG2 -0.06 -0.02 0.06 -0.04 2.03 1.96 2wb9A1 PRO 49 HG3 -0.08 0.05 0.05 -0.04 2.03 2.01 2wb9A1 PRO 49 HD2 -0.17 0.06 0.18 -0.04 3.68 3.70 2wb9A1 PRO 49 HD3 -0.12 0.20 0.16 -0.04 3.65 3.85 2wb9A1 GLY 50 H -0.01 0.17 0.18 -0.55 8.43 8.23 2wb9A1 GLY 50 HA2 0.02 0.00 0.34 -0.51 4.01 3.87 2wb9A1 GLY 50 HA3 0.03 0.06 0.43 -0.51 4.01 4.03 2wb9A1 GLY 51 H 0.01 0.53 -0.47 -0.55 8.43 7.95 2wb9A1 GLY 51 HA2 -0.00 0.24 0.27 -0.51 4.01 4.00 2wb9A1 GLY 51 HA3 0.05 -0.00 0.34 -0.51 4.01 3.88 2wb9A1 ARG 52 H 0.19 0.30 -0.22 -0.55 8.46 8.18 2wb9A1 ARG 52 HA 0.43 0.12 0.86 -0.75 4.34 5.00 2wb9A1 ARG 52 HB2 0.14 -0.05 -0.14 -0.04 1.90 1.81 2wb9A1 ARG 52 HB3 0.17 -0.02 -0.01 -0.04 1.80 1.89 2wb9A1 ARG 52 HG2 0.19 0.17 -0.59 -0.04 1.67 1.40 2wb9A1 ARG 52 HG3 0.12 -0.04 -0.11 -0.04 1.67 1.60 2wb9A1 ARG 52 HD2 0.21 -0.04 0.03 -0.04 3.22 3.38 2wb9A1 ARG 52 HD3 0.17 0.02 -0.03 -0.04 3.22 3.34 2wb9A1 VAL 53 H 0.18 0.18 0.15 -0.55 8.24 8.20 2wb9A1 VAL 53 HA 0.22 0.22 0.47 -0.75 4.13 4.28 2wb9A1 VAL 53 HB 0.44 0.11 0.09 -0.04 2.12 2.72 2wb9A1 VAL 53 HG13 0.39 0.00 -0.35 -0.04 0.97 0.97 2wb9A1 VAL 53 HG23 -0.14 -0.02 -0.07 -0.04 0.95 0.67 2wb9A1 PRO 54 HA 0.33 0.41 0.50 -0.51 4.44 5.17 2wb9A1 PRO 54 HB2 0.04 -0.05 -0.17 -0.04 2.28 2.06 2wb9A1 PRO 54 HB3 0.01 0.09 0.04 -0.04 2.02 2.11 2wb9A1 PRO 54 HG2 -0.16 0.01 -0.08 -0.04 2.03 1.76 2wb9A1 PRO 54 HG3 -0.65 0.00 -0.04 -0.04 2.03 1.31 2wb9A1 PRO 54 HD2 0.05 -0.09 0.21 -0.04 3.68 3.81 2wb9A1 PRO 54 HD3 0.13 0.15 0.48 -0.04 3.65 4.38 2wb9A1 LEU 55 H 0.32 0.42 0.37 -0.55 8.37 8.94 2wb9A1 LEU 55 HA 0.13 0.27 0.85 -0.75 4.35 4.84 2wb9A1 LEU 55 HB2 0.03 0.10 -0.01 -0.04 1.64 1.71 2wb9A1 LEU 55 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 2wb9A1 LEU 55 HG 0.03 -0.02 -0.17 -0.04 1.64 1.43 2wb9A1 LEU 55 HD13 -0.01 0.05 -0.11 -0.04 0.93 0.82 2wb9A1 LEU 55 HD23 -0.52 0.01 -0.06 -0.04 0.89 0.27 2wb9A1 LEU 56 H 0.21 0.63 0.31 -0.55 8.37 8.97 2wb9A1 LEU 56 HA 0.34 0.28 1.13 -0.75 4.35 5.34 2wb9A1 LEU 56 HB2 0.15 -0.07 -0.04 -0.04 1.64 1.64 2wb9A1 LEU 56 HB3 0.19 -0.04 0.14 -0.04 1.64 1.89 2wb9A1 LEU 56 HG 0.26 0.07 -0.35 -0.04 1.64 1.58 2wb9A1 LEU 56 HD13 0.24 0.03 -0.17 -0.04 0.93 0.98 2wb9A1 LEU 56 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.87 2wb9A1 ASP 57 H 0.38 0.75 0.35 -0.55 8.40 9.34 2wb9A1 ASP 57 HA 0.19 0.19 0.92 -0.75 4.63 5.17 2wb9A1 ASP 57 HB2 0.41 0.01 0.24 -0.04 2.71 3.32 2wb9A1 ASP 57 HB3 0.25 0.03 -0.07 -0.04 2.70 2.87 2wb9A1 VAL 58 H 0.14 0.73 0.36 -0.55 8.24 8.93 2wb9A1 VAL 58 HA -0.27 0.24 1.00 -0.75 4.13 4.34 2wb9A1 VAL 58 HB 0.20 -0.03 0.14 -0.04 2.12 2.38 2wb9A1 VAL 58 HG13 -0.45 0.00 -0.24 -0.04 0.97 0.25 2wb9A1 VAL 58 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.77 2wb9A1 THR 59 H -0.12 0.82 0.31 -0.55 8.28 8.74 2wb9A1 THR 59 HA 0.01 0.19 0.62 -0.75 4.39 4.45 2wb9A1 THR 59 HB 0.07 0.01 0.16 -0.04 4.32 4.51 2wb9A1 THR 59 HG23 0.02 0.03 -0.29 -0.04 1.22 0.94 2wb9A1 GLY 60 H -0.00 0.61 0.17 -0.55 8.43 8.66 2wb9A1 GLY 60 HA2 -0.03 0.15 0.57 -0.51 4.01 4.19 2wb9A1 GLY 60 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2wb9A1 PRO 61 HA 0.02 0.00 0.42 -0.51 4.44 4.37 2wb9A1 PRO 61 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 2wb9A1 PRO 61 HB3 0.03 0.05 0.15 -0.04 2.02 2.21 2wb9A1 PRO 61 HG2 0.03 0.08 0.10 -0.04 2.03 2.20 2wb9A1 PRO 61 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 2wb9A1 PRO 61 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2wb9A1 PRO 61 HD3 0.02 0.13 0.22 -0.04 3.65 3.99 2wb9A1 ASP 62 H 0.01 0.06 -0.28 -0.55 8.40 7.65 2wb9A1 ASP 62 HA 0.01 0.15 0.37 -0.75 4.63 4.41 2wb9A1 ASP 62 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 2wb9A1 ASP 62 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2wb9A1 GLY 63 H 0.01 0.51 -0.66 -0.55 8.43 7.74 2wb9A1 GLY 63 HA2 0.01 0.09 0.20 -0.51 4.01 3.80 2wb9A1 GLY 63 HA3 0.01 0.13 0.55 -0.51 4.01 4.19 2wb9A1 LYS 64 H 0.01 -0.10 -0.32 -0.55 8.42 7.45 2wb9A1 LYS 64 HA 0.01 0.27 0.72 -0.75 4.32 4.56 2wb9A1 LYS 64 HB2 0.00 -0.10 -0.07 -0.04 1.87 1.66 2wb9A1 LYS 64 HB3 -0.00 0.06 -0.07 -0.04 1.79 1.73 2wb9A1 LYS 64 HG2 0.00 -0.02 -0.18 -0.04 1.46 1.23 2wb9A1 LYS 64 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 2wb9A1 LYS 64 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2wb9A1 LYS 64 HD3 0.00 0.09 -0.39 -0.04 1.68 1.34 2wb9A1 LYS 64 HE2 0.00 0.08 -0.05 -0.04 2.99 2.98 2wb9A1 LYS 64 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2wb9A1 LEU 65 H 0.00 0.19 0.18 -0.55 8.37 8.19 2wb9A1 LEU 65 HA 0.02 0.22 0.42 -0.75 4.35 4.25 2wb9A1 LEU 65 HB2 0.04 0.04 -0.07 -0.04 1.64 1.61 2wb9A1 LEU 65 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 2wb9A1 LEU 65 HG 0.01 -0.03 -0.49 -0.04 1.64 1.09 2wb9A1 LEU 65 HD13 0.10 0.01 -0.21 -0.04 0.93 0.78 2wb9A1 LEU 65 HD23 0.05 0.00 -0.08 -0.04 0.89 0.81 2wb9A1 ARG 66 H 0.01 0.68 0.40 -0.55 8.46 8.99 2wb9A1 ARG 66 HA -0.13 0.17 0.97 -0.75 4.34 4.60 2wb9A1 ARG 66 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 2wb9A1 ARG 66 HB3 -0.43 -0.01 0.03 -0.04 1.80 1.36 2wb9A1 ARG 66 HG2 -0.08 0.04 -0.01 -0.04 1.67 1.58 2wb9A1 ARG 66 HG3 -0.02 -0.02 -0.51 -0.04 1.67 1.07 2wb9A1 ARG 66 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 2wb9A1 ARG 66 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2wb9A1 ARG 67 H -0.24 0.23 0.17 -0.55 8.46 8.06 2wb9A1 ARG 67 HA 0.00 0.18 0.93 -0.75 4.34 4.70 2wb9A1 ARG 67 HB2 -0.10 -0.01 0.11 -0.04 1.90 1.86 2wb9A1 ARG 67 HB3 -0.05 0.02 -0.03 -0.04 1.80 1.69 2wb9A1 ARG 67 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.42 2wb9A1 ARG 67 HG3 -0.06 0.00 -0.07 -0.04 1.67 1.50 2wb9A1 ARG 67 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.14 2wb9A1 ARG 67 HD3 -0.08 0.01 0.01 -0.04 3.22 3.11 2wb9A1 TYR 68 H 0.19 0.74 0.38 -0.55 8.29 9.05 2wb9A1 TYR 68 HA 0.01 0.18 0.85 -0.75 4.56 4.84 2wb9A1 TYR 68 HB2 0.04 -0.03 0.17 -0.04 3.06 3.20 2wb9A1 TYR 68 HB3 0.01 0.01 0.02 -0.04 2.98 2.98 2wb9A1 TYR 68 HD2 0.02 0.08 -0.01 -0.04 7.15 7.20 2wb9A1 TYR 68 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2wb9A1 GLN 69 H 0.10 0.17 0.21 -0.55 8.47 8.40 2wb9A1 GLN 69 HA 0.08 0.00 0.78 -0.75 4.36 4.47 2wb9A1 GLN 69 HB2 0.04 -0.03 0.04 -0.04 2.15 2.17 2wb9A1 GLN 69 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 2wb9A1 GLN 69 HG2 0.04 0.14 0.00 -0.04 2.40 2.54 2wb9A1 GLN 69 HG3 0.01 0.00 -0.13 -0.04 2.39 2.23 2wb9A1 GLN 69 HE21 0.01 -0.09 -0.23 -0.04 6.97 6.62 2wb9A1 GLN 69 HE22 0.02 0.35 -0.15 -0.04 7.69 7.87 2wb9A1 GLU 70 H 0.06 0.32 0.08 -0.55 8.60 8.51 2wb9A1 GLU 70 HA 0.02 0.06 0.37 -0.75 4.29 4.00 2wb9A1 GLU 70 HB2 0.02 0.08 -0.14 -0.04 2.09 2.01 2wb9A1 GLU 70 HB3 0.02 0.11 0.34 -0.04 1.99 2.42 2wb9A1 GLU 70 HG2 -0.00 0.09 0.01 -0.04 2.34 2.39 2wb9A1 GLU 70 HG3 -0.02 -0.27 -0.09 -0.04 2.34 1.92 2wb9A1 SER 71 H -0.01 0.23 0.12 -0.55 8.46 8.26 2wb9A1 SER 71 HA -0.03 0.06 0.14 -0.75 4.49 3.91 2wb9A1 SER 71 HB2 -0.08 0.22 0.09 -0.04 3.95 4.13 2wb9A1 SER 71 HB3 -0.06 0.02 0.12 -0.04 3.93 3.97 2wb9A1 MET 72 H -0.09 0.12 -0.12 -0.55 8.47 7.84 2wb9A1 MET 72 HA -0.14 0.10 0.59 -0.75 4.52 4.31 2wb9A1 MET 72 HB2 -0.18 0.05 0.02 -0.04 2.15 1.99 2wb9A1 MET 72 HB3 -0.26 0.02 0.08 -0.04 2.03 1.82 2wb9A1 MET 72 HG2 -0.20 -0.04 -0.05 -0.04 2.63 2.29 2wb9A1 MET 72 HG3 -0.49 0.07 -0.01 -0.04 2.56 2.08 2wb9A1 MET 72 HE3 -0.68 0.00 -0.03 -0.04 2.10 1.36 2wb9A1 ALA 73 H -0.05 0.19 -0.24 -0.55 8.40 7.75 2wb9A1 ALA 73 HA -0.04 0.08 0.64 -0.75 4.34 4.26 2wb9A1 ALA 73 HB3 -0.00 0.07 0.13 -0.04 1.41 1.57 2wb9A1 ILE 74 H -0.02 0.63 -0.04 -0.55 8.25 8.27 2wb9A1 ILE 74 HA -0.10 0.05 0.33 -0.75 4.18 3.70 2wb9A1 ILE 74 HB -0.03 0.13 0.04 -0.04 1.89 1.99 2wb9A1 ILE 74 HG12 0.09 -0.03 -0.18 -0.04 1.49 1.33 2wb9A1 ILE 74 HG13 0.05 0.23 -0.28 -0.04 1.21 1.17 2wb9A1 ILE 74 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 2wb9A1 ILE 74 HD13 0.07 -0.02 -0.42 -0.04 0.88 0.47 2wb9A1 ALA 75 H -0.09 0.53 -0.13 -0.55 8.40 8.17 2wb9A1 ALA 75 HA -0.11 -0.00 0.22 -0.75 4.34 3.69 2wb9A1 ALA 75 HB3 -0.09 0.00 0.02 -0.04 1.41 1.29 2wb9A1 ARG 76 H -0.10 0.43 -0.37 -0.55 8.46 7.88 2wb9A1 ARG 76 HA -0.07 -0.05 0.39 -0.75 4.34 3.85 2wb9A1 ARG 76 HB2 -0.06 0.12 0.16 -0.04 1.90 2.08 2wb9A1 ARG 76 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.70 2wb9A1 ARG 76 HG2 -0.05 -0.10 0.02 -0.04 1.67 1.50 2wb9A1 ARG 76 HG3 -0.10 0.08 0.10 -0.04 1.67 1.71 2wb9A1 ARG 76 HD2 -0.06 0.06 0.03 -0.04 3.22 3.21 2wb9A1 ARG 76 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.18 2wb9A1 LEU 77 H -0.12 0.64 -0.21 -0.55 8.37 8.13 2wb9A1 LEU 77 HA -0.12 0.02 0.34 -0.75 4.35 3.84 2wb9A1 LEU 77 HB2 -0.12 0.02 0.07 -0.04 1.64 1.57 2wb9A1 LEU 77 HB3 -0.21 0.09 0.14 -0.04 1.64 1.62 2wb9A1 LEU 77 HG -0.23 -0.02 -0.25 -0.04 1.64 1.09 2wb9A1 LEU 77 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2wb9A1 LEU 77 HD23 -0.38 -0.00 -0.05 -0.04 0.89 0.41 2wb9A1 LEU 78 H -0.24 0.63 -0.09 -0.55 8.37 8.12 2wb9A1 LEU 78 HA -0.62 0.04 0.38 -0.75 4.35 3.39 2wb9A1 LEU 78 HB2 -0.30 0.05 0.06 -0.04 1.64 1.40 2wb9A1 LEU 78 HB3 -0.82 -0.03 -0.09 -0.04 1.64 0.66 2wb9A1 LEU 78 HG -0.23 0.12 0.00 -0.04 1.64 1.49 2wb9A1 LEU 78 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 2wb9A1 LEU 78 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.66 2wb9A1 ALA 79 H -0.22 0.70 -0.17 -0.55 8.40 8.16 2wb9A1 ALA 79 HA -0.09 0.00 0.25 -0.75 4.34 3.74 2wb9A1 ALA 79 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.30 2wb9A1 ARG 80 H -0.14 0.74 -0.25 -0.55 8.46 8.25 2wb9A1 ARG 80 HA -0.05 -0.09 0.41 -0.75 4.34 3.85 2wb9A1 ARG 80 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.87 2wb9A1 ARG 80 HB3 -0.11 0.15 0.16 -0.04 1.80 1.97 2wb9A1 ARG 80 HG2 -0.07 0.02 -0.31 -0.04 1.67 1.27 2wb9A1 ARG 80 HG3 -0.07 -0.04 0.02 -0.04 1.67 1.54 2wb9A1 ARG 80 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.12 2wb9A1 ARG 80 HD3 -0.06 0.00 -0.04 -0.04 3.22 3.08 2wb9A1 GLN 81 H -0.24 0.46 -0.20 -0.55 8.47 7.94 2wb9A1 GLN 81 HA -0.06 0.00 0.38 -0.75 4.36 3.93 2wb9A1 GLN 81 HB2 -0.53 0.00 0.10 -0.04 2.15 1.68 2wb9A1 GLN 81 HB3 -0.06 0.00 0.06 -0.04 2.02 1.98 2wb9A1 GLN 81 HG2 -0.25 0.51 0.14 -0.04 2.40 2.77 2wb9A1 GLN 81 HG3 -0.17 -0.09 -0.02 -0.04 2.39 2.06 2wb9A1 GLN 81 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.85 2wb9A1 GLN 81 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 2wb9A1 PHE 82 H -0.18 0.40 -0.39 -0.55 8.34 7.63 2wb9A1 PHE 82 HA -0.03 0.18 0.63 -0.75 4.62 4.64 2wb9A1 PHE 82 HB2 -0.06 -0.09 -0.04 -0.04 3.15 2.92 2wb9A1 PHE 82 HB3 -0.06 0.00 0.10 -0.04 3.06 3.07 2wb9A1 PHE 82 HD2 -0.07 -0.01 -0.23 -0.04 7.28 6.92 2wb9A1 PHE 82 HE2 -0.13 -0.05 -0.19 -0.04 7.38 6.97 2wb9A1 PHE 82 HZ -0.31 -0.02 -0.11 -0.04 7.32 6.84 2wb9A1 LYS 83 H 0.03 0.43 -0.48 -0.55 8.42 7.84 2wb9A1 LYS 83 HA 0.01 0.05 0.33 -0.75 4.32 3.95 2wb9A1 LYS 83 HB2 0.03 0.16 0.09 -0.04 1.87 2.11 2wb9A1 LYS 83 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 2wb9A1 LYS 83 HG2 0.05 0.03 -0.35 -0.04 1.46 1.15 2wb9A1 LYS 83 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 2wb9A1 LYS 83 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 2wb9A1 LYS 83 HD3 0.01 0.14 0.03 -0.04 1.68 1.82 2wb9A1 LYS 83 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 2wb9A1 LYS 83 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2wb9A1 MET 84 H 0.03 0.69 -0.07 -0.55 8.47 8.57 2wb9A1 MET 84 HA 0.02 0.22 0.76 -0.75 4.52 4.77 2wb9A1 MET 84 HB2 0.07 0.03 0.04 -0.04 2.15 2.24 2wb9A1 MET 84 HB3 0.04 -0.33 0.18 -0.04 2.03 1.88 2wb9A1 MET 84 HG2 0.02 0.17 0.00 -0.04 2.63 2.79 2wb9A1 MET 84 HG3 0.07 0.36 -0.39 -0.04 2.56 2.57 2wb9A1 MET 84 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.78 2wb9A1 MET 85 H 0.02 0.27 -0.24 -0.55 8.47 7.97 2wb9A1 MET 85 HA 0.05 0.05 0.72 -0.75 4.52 4.59 2wb9A1 MET 85 HB2 -0.00 -0.02 -0.35 -0.04 2.15 1.74 2wb9A1 MET 85 HB3 0.02 0.12 -0.04 -0.04 2.03 2.09 2wb9A1 MET 85 HG2 0.02 0.11 -0.01 -0.04 2.63 2.70 2wb9A1 MET 85 HG3 0.16 0.01 0.07 -0.04 2.56 2.77 2wb9A1 MET 85 HE3 0.11 0.01 0.01 -0.04 2.10 2.19 2wb9A1 GLY 86 H 0.03 0.08 -0.27 -0.55 8.43 7.73 2wb9A1 GLY 86 HA2 0.05 -0.02 0.16 -0.51 4.01 3.68 2wb9A1 GLY 86 HA3 0.10 0.13 0.35 -0.51 4.01 4.07 2wb9A1 GLU 87 H 0.03 0.03 0.11 -0.55 8.60 8.23 2wb9A1 GLU 87 HA 0.00 0.30 0.92 -0.75 4.29 4.77 2wb9A1 GLU 87 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 2wb9A1 GLU 87 HB3 0.00 0.08 0.13 -0.04 1.99 2.17 2wb9A1 GLU 87 HG2 0.00 0.12 -0.04 -0.04 2.34 2.38 2wb9A1 GLU 87 HG3 0.01 -0.13 -0.08 -0.04 2.34 2.09 2wb9A1 THR 88 H 0.05 -0.01 0.13 -0.55 8.28 7.90 2wb9A1 THR 88 HA 0.02 0.32 0.63 -0.75 4.39 4.61 2wb9A1 THR 88 HB 0.03 0.04 0.20 -0.04 4.32 4.56 2wb9A1 THR 88 HG23 0.02 0.05 -0.14 -0.04 1.22 1.12 2wb9A1 ASP 89 H 0.04 0.29 0.14 -0.55 8.40 8.32 2wb9A1 ASP 89 HA 0.14 0.16 0.50 -0.75 4.63 4.68 2wb9A1 ASP 89 HB2 0.05 -0.00 0.09 -0.04 2.71 2.81 2wb9A1 ASP 89 HB3 0.10 0.06 -0.02 -0.04 2.70 2.80 2wb9A1 GLU 90 H 0.07 0.13 -0.10 -0.55 8.60 8.15 2wb9A1 GLU 90 HA 0.13 0.00 0.60 -0.75 4.29 4.26 2wb9A1 GLU 90 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 2wb9A1 GLU 90 HB3 0.06 0.00 0.07 -0.04 1.99 2.08 2wb9A1 GLU 90 HG2 0.06 0.00 -0.03 -0.04 2.34 2.32 2wb9A1 GLU 90 HG3 0.09 -0.03 -0.37 -0.04 2.34 1.98 2wb9A1 GLU 91 H 0.09 0.08 -0.23 -0.55 8.60 8.00 2wb9A1 GLU 91 HA 0.07 0.14 0.47 -0.75 4.29 4.22 2wb9A1 GLU 91 HB2 0.07 -0.12 0.19 -0.04 2.09 2.19 2wb9A1 GLU 91 HB3 0.06 0.02 -0.06 -0.04 1.99 1.97 2wb9A1 GLU 91 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 2wb9A1 GLU 91 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 2wb9A1 TYR 92 H 0.21 0.44 -0.15 -0.55 8.29 8.24 2wb9A1 TYR 92 HA 0.00 0.14 0.43 -0.75 4.56 4.38 2wb9A1 TYR 92 HB2 0.02 0.10 0.15 -0.04 3.06 3.29 2wb9A1 TYR 92 HB3 0.05 0.05 0.24 -0.04 2.98 3.28 2wb9A1 TYR 92 HD2 0.02 0.08 0.07 -0.04 7.15 7.28 2wb9A1 TYR 92 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 2wb9A1 TYR 93 H 0.22 0.49 -0.20 -0.55 8.29 8.25 2wb9A1 TYR 93 HA -0.23 0.02 0.29 -0.75 4.56 3.89 2wb9A1 TYR 93 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 2wb9A1 TYR 93 HB3 0.00 0.07 0.24 -0.04 2.98 3.25 2wb9A1 TYR 93 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 2wb9A1 TYR 93 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 2wb9A1 LEU 94 H 0.03 0.51 -0.12 -0.55 8.37 8.25 2wb9A1 LEU 94 HA -0.33 0.02 0.41 -0.75 4.35 3.70 2wb9A1 LEU 94 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 2wb9A1 LEU 94 HB3 -0.03 0.16 0.03 -0.04 1.64 1.76 2wb9A1 LEU 94 HG 0.14 0.09 0.11 -0.04 1.64 1.95 2wb9A1 LEU 94 HD13 0.06 -0.00 0.06 -0.04 0.93 1.00 2wb9A1 LEU 94 HD23 0.05 0.01 0.03 -0.04 0.89 0.95 2wb9A1 ILE 95 H -0.09 0.58 -0.27 -0.55 8.25 7.91 2wb9A1 ILE 95 HA -0.06 -0.11 0.48 -0.75 4.18 3.74 2wb9A1 ILE 95 HB -0.06 0.24 0.13 -0.04 1.89 2.16 2wb9A1 ILE 95 HG12 0.02 -0.27 -0.01 -0.04 1.49 1.19 2wb9A1 ILE 95 HG13 0.00 0.15 -0.06 -0.04 1.21 1.27 2wb9A1 ILE 95 HG23 -0.03 -0.05 -0.15 -0.04 0.93 0.66 2wb9A1 ILE 95 HD13 0.06 0.03 -0.31 -0.04 0.88 0.62 2wb9A1 GLU 96 H -0.31 0.79 0.02 -0.55 8.60 8.55 2wb9A1 GLU 96 HA -0.20 -0.03 0.59 -0.75 4.29 3.90 2wb9A1 GLU 96 HB2 -0.40 0.09 0.11 -0.04 2.09 1.85 2wb9A1 GLU 96 HB3 -0.24 -0.04 -0.02 -0.04 1.99 1.65 2wb9A1 GLU 96 HG2 -0.61 0.08 0.07 -0.04 2.34 1.85 2wb9A1 GLU 96 HG3 -0.78 -0.00 -0.01 -0.04 2.34 1.51 2wb9A1 ARG 97 H -0.48 0.75 -0.17 -0.55 8.46 8.01 2wb9A1 ARG 97 HA -0.21 0.02 0.49 -0.75 4.34 3.89 2wb9A1 ARG 97 HB2 -0.85 0.02 0.08 -0.04 1.90 1.11 2wb9A1 ARG 97 HB3 -0.42 0.10 0.17 -0.04 1.80 1.61 2wb9A1 ARG 97 HG2 -0.11 -0.03 -0.27 -0.04 1.67 1.22 2wb9A1 ARG 97 HG3 -0.09 -0.04 0.02 -0.04 1.67 1.51 2wb9A1 ARG 97 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2wb9A1 ARG 97 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2wb9A1 ILE 98 H -0.15 0.55 -0.10 -0.55 8.25 8.00 2wb9A1 ILE 98 HA -0.04 0.02 0.42 -0.75 4.18 3.82 2wb9A1 ILE 98 HB -0.07 0.17 0.18 -0.04 1.89 2.12 2wb9A1 ILE 98 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.34 2wb9A1 ILE 98 HG13 -0.02 -0.07 0.08 -0.04 1.21 1.16 2wb9A1 ILE 98 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2wb9A1 ILE 98 HD13 -0.09 0.02 0.00 -0.04 0.88 0.77 2wb9A1 ILE 99 H -0.06 0.51 -0.24 -0.55 8.25 7.91 2wb9A1 ILE 99 HA 0.27 -0.01 0.16 -0.75 4.18 3.85 2wb9A1 ILE 99 HB -0.12 0.11 0.16 -0.04 1.89 1.99 2wb9A1 ILE 99 HG12 -0.10 -0.06 -0.04 -0.04 1.49 1.25 2wb9A1 ILE 99 HG13 -0.02 0.09 0.05 -0.04 1.21 1.28 2wb9A1 ILE 99 HG23 -0.40 -0.01 -0.12 -0.04 0.93 0.35 2wb9A1 ILE 99 HD13 -0.14 -0.03 -0.14 -0.04 0.88 0.53 2wb9A1 GLY 100 H -0.06 0.69 -0.11 -0.55 8.43 8.41 2wb9A1 GLY 100 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 2wb9A1 GLY 100 HA3 -0.02 0.10 0.32 -0.51 4.01 3.90 2wb9A1 GLU 101 H 0.01 0.56 -0.18 -0.55 8.60 8.43 2wb9A1 GLU 101 HA 0.03 0.02 0.40 -0.75 4.29 3.98 2wb9A1 GLU 101 HB2 -0.00 0.08 0.12 -0.04 2.09 2.25 2wb9A1 GLU 101 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.84 2wb9A1 GLU 101 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 2wb9A1 GLU 101 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 2wb9A1 CYS 102 H 0.11 0.78 -0.07 -0.55 8.50 8.77 2wb9A1 CYS 102 HA 0.05 -0.03 0.49 -0.75 4.58 4.33 2wb9A1 CYS 102 HB2 0.34 0.12 0.09 -0.04 2.97 3.49 2wb9A1 CYS 102 HB3 -0.20 -0.06 -0.05 -0.04 2.97 2.61 2wb9A1 GLU 103 H 0.23 0.69 -0.19 -0.55 8.60 8.78 2wb9A1 GLU 103 HA 0.29 -0.04 0.50 -0.75 4.29 4.29 2wb9A1 GLU 103 HB2 0.09 0.16 0.17 -0.04 2.09 2.46 2wb9A1 GLU 103 HB3 0.09 -0.06 0.01 -0.04 1.99 2.00 2wb9A1 GLU 103 HG2 0.11 0.16 0.04 -0.04 2.34 2.61 2wb9A1 GLU 103 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.20 2wb9A1 ASP 104 H 0.10 0.46 -0.18 -0.55 8.40 8.24 2wb9A1 ASP 104 HA 0.11 0.01 0.53 -0.75 4.63 4.52 2wb9A1 ASP 104 HB2 0.07 0.24 0.22 -0.04 2.71 3.20 2wb9A1 ASP 104 HB3 0.07 -0.06 -0.00 -0.04 2.70 2.67 2wb9A1 LEU 105 H 0.11 0.48 -0.10 -0.55 8.37 8.31 2wb9A1 LEU 105 HA 0.16 0.01 0.45 -0.75 4.35 4.21 2wb9A1 LEU 105 HB2 0.06 0.07 0.09 -0.04 1.64 1.83 2wb9A1 LEU 105 HB3 0.08 0.07 0.16 -0.04 1.64 1.90 2wb9A1 LEU 105 HG 0.09 -0.01 -0.14 -0.04 1.64 1.54 2wb9A1 LEU 105 HD13 0.25 -0.02 -0.00 -0.04 0.93 1.12 2wb9A1 LEU 105 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2wb9A1 TYR 106 H 0.23 0.84 -0.11 -0.55 8.29 8.70 2wb9A1 TYR 106 HA 0.06 -0.00 0.40 -0.75 4.56 4.27 2wb9A1 TYR 106 HB2 -0.00 0.08 0.10 -0.04 3.06 3.20 2wb9A1 TYR 106 HB3 0.11 0.12 0.14 -0.04 2.98 3.32 2wb9A1 TYR 106 HD2 0.00 0.03 -0.17 -0.04 7.15 6.96 2wb9A1 TYR 106 HE2 -0.13 0.03 -0.08 -0.04 6.85 6.62 2wb9A1 ARG 107 H 0.26 0.55 -0.19 -0.55 8.46 8.52 2wb9A1 ARG 107 HA 0.23 0.00 0.43 -0.75 4.34 4.25 2wb9A1 ARG 107 HB2 0.14 0.00 0.13 -0.04 1.90 2.13 2wb9A1 ARG 107 HB3 0.13 0.00 0.04 -0.04 1.80 1.93 2wb9A1 ARG 107 HG2 0.24 0.00 0.06 -0.04 1.67 1.94 2wb9A1 ARG 107 HG3 0.15 0.00 0.07 -0.04 1.67 1.85 2wb9A1 ARG 107 HD2 0.10 0.01 0.01 -0.04 3.22 3.29 2wb9A1 ARG 107 HD3 0.13 0.00 0.02 -0.04 3.22 3.33 2wb9A1 GLU 108 H 0.13 0.44 -0.27 -0.55 8.60 8.35 2wb9A1 GLU 108 HA 0.08 0.03 0.38 -0.75 4.29 4.03 2wb9A1 GLU 108 HB2 0.22 0.17 0.19 -0.04 2.09 2.63 2wb9A1 GLU 108 HB3 0.29 -0.06 -0.02 -0.04 1.99 2.17 2wb9A1 GLU 108 HG2 0.14 0.14 0.07 -0.04 2.34 2.65 2wb9A1 GLU 108 HG3 0.21 -0.05 -0.02 -0.04 2.34 2.44 2wb9A1 VAL 109 H -0.01 0.54 -0.05 -0.55 8.24 8.17 2wb9A1 VAL 109 HA -0.22 0.07 0.53 -0.75 4.13 3.76 2wb9A1 VAL 109 HB -0.02 0.02 -0.04 -0.04 2.12 2.04 2wb9A1 VAL 109 HG13 -0.32 -0.00 -0.06 -0.04 0.97 0.55 2wb9A1 VAL 109 HG23 -0.03 0.05 0.03 -0.04 0.95 0.96 2wb9A1 TYR 110 H -0.07 0.74 -0.06 -0.55 8.29 8.36 2wb9A1 TYR 110 HA -0.74 0.02 0.63 -0.75 4.56 3.72 2wb9A1 TYR 110 HB2 -0.68 -0.02 0.10 -0.04 3.06 2.42 2wb9A1 TYR 110 HB3 -0.20 0.05 0.13 -0.04 2.98 2.92 2wb9A1 TYR 110 HD2 -0.81 0.01 -0.03 -0.04 7.15 6.28 2wb9A1 TYR 110 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.81 2wb9A1 THR 111 H -0.03 0.49 -0.25 -0.55 8.28 7.94 2wb9A1 THR 111 HA -0.19 0.01 0.36 -0.75 4.39 3.82 2wb9A1 THR 111 HB -0.02 0.13 0.18 -0.04 4.32 4.57 2wb9A1 THR 111 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2wb9A1 ILE 112 H -0.12 0.36 -0.19 -0.55 8.25 7.75 2wb9A1 ILE 112 HA -0.12 -0.02 0.45 -0.75 4.18 3.74 2wb9A1 ILE 112 HB -0.14 0.10 0.18 -0.04 1.89 1.99 2wb9A1 ILE 112 HG12 -0.10 -0.09 -0.08 -0.04 1.49 1.18 2wb9A1 ILE 112 HG13 -0.12 0.08 0.06 -0.04 1.21 1.19 2wb9A1 ILE 112 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.69 2wb9A1 ILE 112 HD13 -0.33 -0.02 -0.06 -0.04 0.88 0.42 2wb9A1 PHE 113 H -0.08 0.58 -0.06 -0.55 8.34 8.23 2wb9A1 PHE 113 HA -0.14 0.01 0.42 -0.75 4.62 4.16 2wb9A1 PHE 113 HB2 -0.22 -0.03 0.14 -0.04 3.15 3.00 2wb9A1 PHE 113 HB3 -0.76 0.11 0.20 -0.04 3.06 2.57 2wb9A1 PHE 113 HD2 -0.38 0.04 -0.01 -0.04 7.28 6.89 2wb9A1 PHE 113 HE2 0.11 -0.03 -0.05 -0.04 7.38 7.37 2wb9A1 PHE 113 HZ 0.21 -0.07 -0.07 -0.04 7.32 7.35 2wb9A1 ARG 114 H -0.42 0.42 -0.40 -0.55 8.46 7.51 2wb9A1 ARG 114 HA -0.66 0.01 0.44 -0.75 4.34 3.38 2wb9A1 ARG 114 HB2 -0.39 0.10 0.05 -0.04 1.90 1.62 2wb9A1 ARG 114 HB3 -0.32 -0.09 0.11 -0.04 1.80 1.46 2wb9A1 ARG 114 HG2 -1.20 0.19 0.01 -0.04 1.67 0.63 2wb9A1 ARG 114 HG3 -0.63 -0.09 -0.03 -0.04 1.67 0.88 2wb9A1 ARG 114 HD2 -0.51 0.04 -0.11 -0.04 3.22 2.59 2wb9A1 ARG 114 HD3 -0.24 -0.09 -0.03 -0.04 3.22 2.81 2wb9A1 THR 115 H -0.26 0.52 -0.50 -0.55 8.28 7.49 2wb9A1 THR 115 HA -0.15 0.06 0.60 -0.75 4.39 4.15 2wb9A1 THR 115 HB -0.13 0.15 0.18 -0.04 4.32 4.48 2wb9A1 THR 115 HG23 -0.08 0.00 -0.24 -0.04 1.22 0.87 2wb9A1 PRO 116 HA -0.11 0.09 0.51 -0.51 4.44 4.41 2wb9A1 PRO 116 HB2 -0.06 -0.10 0.01 -0.04 2.28 2.09 2wb9A1 PRO 116 HB3 -0.07 0.03 0.11 -0.04 2.02 2.06 2wb9A1 PRO 116 HG2 -0.07 0.03 0.10 -0.04 2.03 2.05 2wb9A1 PRO 116 HG3 -0.08 0.09 0.12 -0.04 2.03 2.12 2wb9A1 PRO 116 HD2 -0.09 0.04 0.24 -0.04 3.68 3.82 2wb9A1 PRO 116 HD3 -0.12 0.37 0.32 -0.04 3.65 4.18 2wb9A1 GLN 117 H -0.07 0.13 0.20 -0.55 8.47 8.19 2wb9A1 GLN 117 HA -0.07 0.18 0.09 -0.75 4.36 3.80 2wb9A1 GLN 117 HB2 -0.05 0.00 0.21 -0.04 2.15 2.27 2wb9A1 GLN 117 HB3 -0.04 0.00 0.02 -0.04 2.02 1.96 2wb9A1 GLN 117 HG2 -0.06 0.06 0.12 -0.04 2.40 2.48 2wb9A1 GLN 117 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 2wb9A1 GLN 117 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2wb9A1 GLN 117 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.57 2wb9A1 GLY 118 H -0.03 0.31 -0.22 -0.55 8.43 7.94 2wb9A1 GLY 118 HA2 -0.03 0.12 0.27 -0.51 4.01 3.86 2wb9A1 GLY 118 HA3 -0.05 -0.03 -0.26 -0.51 4.01 3.17 2wb9A1 GLU 119 H -0.06 1.08 0.23 -0.55 8.60 9.31 2wb9A1 GLU 119 HA -0.03 0.11 0.67 -0.75 4.29 4.29 2wb9A1 GLU 119 HB2 -0.05 0.12 0.02 -0.04 2.09 2.14 2wb9A1 GLU 119 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 2wb9A1 GLU 119 HG2 -0.03 0.09 -0.32 -0.04 2.34 2.03 2wb9A1 GLU 119 HG3 -0.04 -0.09 -0.22 -0.04 2.34 1.94 2wb9A1 LYS 120 H -0.05 0.13 -0.16 -0.55 8.42 7.78 2wb9A1 LYS 120 HA -0.07 0.11 0.33 -0.75 4.32 3.94 2wb9A1 LYS 120 HB2 -0.06 0.00 -0.12 -0.04 1.87 1.65 2wb9A1 LYS 120 HB3 -0.05 0.01 -0.03 -0.04 1.79 1.68 2wb9A1 LYS 120 HG2 -0.06 -0.06 0.00 -0.04 1.46 1.30 2wb9A1 LYS 120 HG3 -0.10 0.18 0.06 -0.04 1.46 1.56 2wb9A1 LYS 120 HD2 -0.09 -0.11 -0.08 -0.04 1.69 1.37 2wb9A1 LYS 120 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.59 2wb9A1 LYS 120 HE2 -0.08 -0.10 0.06 -0.04 2.99 2.83 2wb9A1 LYS 120 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.86 2wb9A1 GLU 121 H -0.03 0.11 -0.17 -0.55 8.60 7.96 2wb9A1 GLU 121 HA -0.03 0.10 0.21 -0.75 4.29 3.82 2wb9A1 GLU 121 HB2 -0.02 0.07 0.10 -0.04 2.09 2.20 2wb9A1 GLU 121 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 2wb9A1 GLU 121 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 2wb9A1 GLU 121 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2wb9A1 ALA 122 H -0.02 0.14 -0.28 -0.55 8.40 7.69 2wb9A1 ALA 122 HA -0.01 0.04 0.42 -0.75 4.34 4.03 2wb9A1 ALA 122 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 2wb9A1 LYS 123 H -0.03 0.38 -0.16 -0.55 8.42 8.06 2wb9A1 LYS 123 HA -0.00 0.02 0.45 -0.75 4.32 4.03 2wb9A1 LYS 123 HB2 -0.05 0.14 0.18 -0.04 1.87 2.10 2wb9A1 LYS 123 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 2wb9A1 LYS 123 HG2 -0.03 0.04 0.04 -0.04 1.46 1.47 2wb9A1 LYS 123 HG3 -0.05 0.05 -0.01 -0.04 1.46 1.42 2wb9A1 LYS 123 HD2 -0.00 -0.07 0.06 -0.04 1.69 1.64 2wb9A1 LYS 123 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2wb9A1 LYS 123 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 2wb9A1 LYS 123 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2wb9A1 ILE 124 H -0.03 0.59 -0.12 -0.55 8.25 8.14 2wb9A1 ILE 124 HA -0.03 0.01 0.48 -0.75 4.18 3.90 2wb9A1 ILE 124 HB -0.04 0.08 0.17 -0.04 1.89 2.07 2wb9A1 ILE 124 HG12 -0.11 -0.02 0.05 -0.04 1.49 1.37 2wb9A1 ILE 124 HG13 -0.07 0.09 0.05 -0.04 1.21 1.24 2wb9A1 ILE 124 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2wb9A1 ILE 124 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 2wb9A1 LYS 125 H -0.01 0.51 -0.09 -0.55 8.42 8.27 2wb9A1 LYS 125 HA -0.03 0.02 0.36 -0.75 4.32 3.92 2wb9A1 LYS 125 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 2wb9A1 LYS 125 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 2wb9A1 LYS 125 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 2wb9A1 LYS 125 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 2wb9A1 LYS 125 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2wb9A1 LYS 125 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2wb9A1 LYS 125 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2wb9A1 LYS 125 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2wb9A1 GLU 126 H 0.01 0.55 -0.17 -0.55 8.60 8.43 2wb9A1 GLU 126 HA -0.01 0.04 0.41 -0.75 4.29 3.98 2wb9A1 GLU 126 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2wb9A1 GLU 126 HB3 0.03 0.11 0.18 -0.04 1.99 2.26 2wb9A1 GLU 126 HG2 0.01 -0.10 -0.16 -0.04 2.34 2.05 2wb9A1 GLU 126 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2wb9A1 PHE 127 H 0.13 0.71 -0.07 -0.55 8.34 8.56 2wb9A1 PHE 127 HA -0.06 -0.18 0.53 -0.75 4.62 4.16 2wb9A1 PHE 127 HB2 -0.07 0.08 0.15 -0.04 3.15 3.27 2wb9A1 PHE 127 HB3 -0.14 0.20 0.22 -0.04 3.06 3.30 2wb9A1 PHE 127 HD2 -0.20 0.05 -0.09 -0.04 7.28 7.00 2wb9A1 PHE 127 HE2 0.00 0.00 -0.07 -0.04 7.38 7.27 2wb9A1 PHE 127 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 2wb9A1 LYS 128 H -0.04 0.65 -0.10 -0.55 8.42 8.38 2wb9A1 LYS 128 HA -0.76 -0.06 0.37 -0.75 4.32 3.12 2wb9A1 LYS 128 HB2 -0.14 0.09 0.15 -0.04 1.87 1.94 2wb9A1 LYS 128 HB3 -0.19 -0.02 0.03 -0.04 1.79 1.56 2wb9A1 LYS 128 HG2 -1.44 -0.09 0.03 -0.04 1.46 -0.08 2wb9A1 LYS 128 HG3 -0.25 0.12 0.07 -0.04 1.46 1.37 2wb9A1 LYS 128 HD2 -0.08 0.00 -0.02 -0.04 1.69 1.55 2wb9A1 LYS 128 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2wb9A1 LYS 128 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 2wb9A1 LYS 128 HE3 -0.07 -0.02 -0.08 -0.04 2.99 2.78 2wb9A1 GLU 129 H -0.08 0.36 -0.36 -0.55 8.60 7.97 2wb9A1 GLU 129 HA 0.00 0.13 0.67 -0.75 4.29 4.34 2wb9A1 GLU 129 HB2 -0.02 0.04 0.11 -0.04 2.09 2.17 2wb9A1 GLU 129 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 2wb9A1 GLU 129 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 2wb9A1 GLU 129 HG3 -0.02 0.10 -0.01 -0.04 2.34 2.37 2wb9A1 ASN 130 H -0.12 0.26 -0.17 -0.55 8.53 7.95 2wb9A1 ASN 130 HA -0.04 0.22 1.06 -0.75 4.76 5.25 2wb9A1 ASN 130 HB2 -0.04 0.07 0.18 -0.04 2.88 3.05 2wb9A1 ASN 130 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.77 2wb9A1 ASN 130 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.90 2wb9A1 ASN 130 HD22 -0.02 0.18 0.08 -0.04 7.74 7.94 2wb9A1 ASN 131 H -0.10 0.18 0.18 -0.55 8.53 8.24 2wb9A1 ASN 131 HA -0.07 0.03 0.35 -0.75 4.76 4.31 2wb9A1 ASN 131 HB2 -0.02 0.02 0.14 -0.04 2.88 2.98 2wb9A1 ASN 131 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 2wb9A1 ASN 131 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 2wb9A1 ASN 131 HD22 0.05 0.00 0.02 -0.04 7.74 7.77 2wb9A1 GLY 132 H -0.69 0.37 -0.02 -0.55 8.43 7.54 2wb9A1 GLY 132 HA2 -1.02 -0.06 0.40 -0.51 4.01 2.82 2wb9A1 GLY 132 HA3 -1.28 0.21 0.22 -0.51 4.01 2.65 2wb9A1 PRO 133 HA 0.27 0.02 0.34 -0.51 4.44 4.56 2wb9A1 PRO 133 HB2 0.05 0.07 -0.07 -0.04 2.28 2.29 2wb9A1 PRO 133 HB3 0.17 0.01 0.02 -0.04 2.02 2.17 2wb9A1 PRO 133 HG2 0.07 0.14 -0.13 -0.04 2.03 2.06 2wb9A1 PRO 133 HG3 0.30 0.05 0.05 -0.04 2.03 2.38 2wb9A1 PRO 133 HD2 -0.16 0.07 -0.31 -0.04 3.68 3.24 2wb9A1 PRO 133 HD3 -0.05 0.10 0.02 -0.04 3.65 3.68 2wb9A1 THR 134 H -0.06 0.39 -0.32 -0.55 8.28 7.74 2wb9A1 THR 134 HA 0.00 0.00 0.43 -0.75 4.39 4.07 2wb9A1 THR 134 HB -0.01 0.00 0.05 -0.04 4.32 4.31 2wb9A1 THR 134 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 2wb9A1 LEU 135 H -0.09 0.80 -0.02 -0.55 8.37 8.50 2wb9A1 LEU 135 HA -0.03 0.04 0.38 -0.75 4.35 3.98 2wb9A1 LEU 135 HB2 -0.04 0.08 0.14 -0.04 1.64 1.78 2wb9A1 LEU 135 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.53 2wb9A1 LEU 135 HG -0.02 0.07 0.09 -0.04 1.64 1.74 2wb9A1 LEU 135 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 2wb9A1 LEU 135 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2wb9A1 LEU 136 H -0.20 0.90 0.04 -0.55 8.37 8.56 2wb9A1 LEU 136 HA -0.30 -0.04 0.51 -0.75 4.35 3.76 2wb9A1 LEU 136 HB2 -0.80 0.21 0.05 -0.04 1.64 1.05 2wb9A1 LEU 136 HB3 -1.83 -0.06 -0.02 -0.04 1.64 -0.32 2wb9A1 LEU 136 HG -0.11 -0.01 0.02 -0.04 1.64 1.51 2wb9A1 LEU 136 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2wb9A1 LEU 136 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 2wb9A1 LYS 137 H -0.10 0.62 -0.28 -0.55 8.42 8.11 2wb9A1 LYS 137 HA 0.14 -0.01 0.57 -0.75 4.32 4.27 2wb9A1 LYS 137 HB2 0.14 0.14 0.17 -0.04 1.87 2.28 2wb9A1 LYS 137 HB3 0.03 0.10 0.17 -0.04 1.79 2.05 2wb9A1 LYS 137 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.33 2wb9A1 LYS 137 HG3 0.09 -0.06 0.07 -0.04 1.46 1.52 2wb9A1 LYS 137 HD2 0.08 0.02 0.02 -0.04 1.69 1.77 2wb9A1 LYS 137 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 2wb9A1 LYS 137 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2wb9A1 LYS 137 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 2wb9A1 LEU 138 H -0.04 0.46 -0.14 -0.55 8.37 8.10 2wb9A1 LEU 138 HA -0.00 0.03 0.38 -0.75 4.35 4.00 2wb9A1 LEU 138 HB2 -0.03 0.17 0.21 -0.04 1.64 1.95 2wb9A1 LEU 138 HB3 -0.02 -0.07 -0.09 -0.04 1.64 1.42 2wb9A1 LEU 138 HG -0.00 0.10 0.10 -0.04 1.64 1.80 2wb9A1 LEU 138 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2wb9A1 LEU 138 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2wb9A1 VAL 139 H -0.08 0.64 -0.07 -0.55 8.24 8.18 2wb9A1 VAL 139 HA -0.06 0.01 0.45 -0.75 4.13 3.78 2wb9A1 VAL 139 HB -0.12 0.05 0.10 -0.04 2.12 2.11 2wb9A1 VAL 139 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.69 2wb9A1 VAL 139 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.87 2wb9A1 SER 140 H -0.07 0.75 -0.17 -0.55 8.46 8.42 2wb9A1 SER 140 HA -0.02 0.00 0.52 -0.75 4.49 4.24 2wb9A1 SER 140 HB2 0.12 0.00 0.14 -0.04 3.95 4.16 2wb9A1 SER 140 HB3 0.11 0.00 0.20 -0.04 3.93 4.19 2wb9A1 GLU 141 H 0.01 0.75 -0.08 -0.55 8.60 8.73 2wb9A1 GLU 141 HA 0.02 0.01 0.36 -0.75 4.29 3.92 2wb9A1 GLU 141 HB2 0.01 0.09 0.19 -0.04 2.09 2.34 2wb9A1 GLU 141 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 2wb9A1 GLU 141 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 2wb9A1 GLU 141 HG3 0.04 0.06 0.10 -0.04 2.34 2.49 2wb9A1 SER 142 H -0.02 0.62 -0.14 -0.55 8.46 8.38 2wb9A1 SER 142 HA -0.01 0.02 0.34 -0.75 4.49 4.09 2wb9A1 SER 142 HB2 -0.05 0.07 0.15 -0.04 3.95 4.07 2wb9A1 SER 142 HB3 -0.05 -0.06 -0.05 -0.04 3.93 3.72 2wb9A1 LEU 143 H -0.06 0.58 -0.11 -0.55 8.37 8.23 2wb9A1 LEU 143 HA -0.07 0.00 0.42 -0.75 4.35 3.95 2wb9A1 LEU 143 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.41 2wb9A1 LEU 143 HB3 -0.08 0.09 0.04 -0.04 1.64 1.65 2wb9A1 LEU 143 HG -0.04 -0.09 -0.24 -0.04 1.64 1.22 2wb9A1 LEU 143 HD13 -0.16 -0.01 -0.40 -0.04 0.93 0.32 2wb9A1 LEU 143 HD23 -0.24 0.04 -0.14 -0.04 0.89 0.51 2wb9A1 GLU 144 H -0.01 0.60 -0.22 -0.55 8.60 8.42 2wb9A1 GLU 144 HA 0.01 -0.02 0.36 -0.75 4.29 3.90 2wb9A1 GLU 144 HB2 0.02 0.05 0.08 -0.04 2.09 2.19 2wb9A1 GLU 144 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 2wb9A1 GLU 144 HG2 0.02 0.02 -0.14 -0.04 2.34 2.19 2wb9A1 GLU 144 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2wb9A1 SER 145 H 0.01 0.62 -0.11 -0.55 8.46 8.42 2wb9A1 SER 145 HA 0.02 0.00 0.34 -0.75 4.49 4.10 2wb9A1 SER 145 HB2 0.03 -0.09 0.11 -0.04 3.95 3.97 2wb9A1 SER 145 HB3 0.02 0.09 0.16 -0.04 3.93 4.15 2wb9A1 SER 146 H 0.01 0.24 -0.60 -0.55 8.46 7.57 2wb9A1 SER 146 HA 0.04 0.16 0.93 -0.75 4.49 4.86 2wb9A1 SER 146 HB2 0.05 -0.12 0.05 -0.04 3.95 3.89 2wb9A1 SER 146 HB3 0.03 -0.03 0.05 -0.04 3.93 3.93 2wb9A1 GLY 147 H 0.03 0.56 -0.17 -0.55 8.43 8.29 2wb9A1 GLY 147 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 2wb9A1 GLY 147 HA3 0.05 0.09 0.46 -0.51 4.01 4.10 2wb9A1 GLY 148 H 0.03 0.49 -0.05 -0.55 8.43 8.35 2wb9A1 GLY 148 HA2 0.03 -0.04 0.11 -0.51 4.01 3.60 2wb9A1 GLY 148 HA3 0.04 0.11 0.06 -0.51 4.01 3.71 2wb9A1 LYS 149 H 0.05 0.14 -0.44 -0.55 8.42 7.62 2wb9A1 LYS 149 HA 0.03 0.22 0.91 -0.75 4.32 4.72 2wb9A1 LYS 149 HB2 0.01 -0.00 -0.11 -0.04 1.87 1.73 2wb9A1 LYS 149 HB3 -0.16 -0.03 -0.05 -0.04 1.79 1.52 2wb9A1 LYS 149 HG2 0.03 0.18 -0.05 -0.04 1.46 1.58 2wb9A1 LYS 149 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 2wb9A1 LYS 149 HD2 0.02 0.07 -0.33 -0.04 1.69 1.41 2wb9A1 LYS 149 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 2wb9A1 LYS 149 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 2wb9A1 LYS 149 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2wb9A1 HIS 150 H 0.09 0.24 -0.04 -0.55 8.41 8.16 2wb9A1 HIS 150 HA 0.23 0.05 0.59 -0.75 4.63 4.75 2wb9A1 HIS 150 HB2 0.06 0.18 -0.08 -0.04 3.26 3.38 2wb9A1 HIS 150 HB3 0.07 -0.03 -0.18 -0.04 3.20 3.02 2wb9A1 HIS 150 HD2 0.04 0.06 -0.28 -0.04 6.97 6.74 2wb9A1 HIS 150 HE1 -0.01 -0.02 -0.13 -0.04 7.75 7.54 2wb9A1 VAL 151 H 0.18 0.04 0.03 -0.55 8.24 7.94 2wb9A1 VAL 151 HA -0.00 0.00 0.41 -0.75 4.13 3.79 2wb9A1 VAL 151 HB 0.07 0.00 0.01 -0.04 2.12 2.16 2wb9A1 VAL 151 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 2wb9A1 VAL 151 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.66 2wb9A1 ALA 152 H 0.12 0.16 -0.20 -0.55 8.40 7.93 2wb9A1 ALA 152 HA 0.05 0.19 0.69 -0.75 4.34 4.53 2wb9A1 ALA 152 HB3 0.04 -0.04 -0.12 -0.04 1.41 1.24 2wb9A1 GLY 153 H 0.04 0.13 0.12 -0.55 8.43 8.17 2wb9A1 GLY 153 HA2 0.02 0.07 0.32 -0.51 4.01 3.90 2wb9A1 GLY 153 HA3 -0.00 -0.00 0.49 -0.51 4.01 3.98 2wb9A1 ASN 154 H -0.05 0.14 0.07 -0.55 8.53 8.14 2wb9A1 ASN 154 HA 0.01 0.35 1.09 -0.75 4.76 5.46 2wb9A1 ASN 154 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.89 2wb9A1 ASN 154 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 2wb9A1 ASN 154 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 2wb9A1 ASN 154 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 2wb9A1 ARG 155 H -0.26 0.26 -0.08 -0.55 8.46 7.82 2wb9A1 ARG 155 HA -0.42 0.00 0.75 -0.75 4.34 3.92 2wb9A1 ARG 155 HB2 -0.12 0.00 0.11 -0.04 1.90 1.86 2wb9A1 ARG 155 HB3 -0.12 0.00 -0.06 -0.04 1.80 1.57 2wb9A1 ARG 155 HG2 -0.09 -0.27 0.01 -0.04 1.67 1.29 2wb9A1 ARG 155 HG3 -0.09 0.02 -0.13 -0.04 1.67 1.44 2wb9A1 ARG 155 HD2 -0.05 0.00 0.00 -0.04 3.22 3.13 2wb9A1 ARG 155 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 2wb9A1 ILE 156 H -0.13 0.25 0.16 -0.55 8.25 7.97 2wb9A1 ILE 156 HA 0.12 0.00 0.48 -0.75 4.18 4.03 2wb9A1 ILE 156 HB 0.05 0.00 0.11 -0.04 1.89 2.01 2wb9A1 ILE 156 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 2wb9A1 ILE 156 HG13 0.10 -0.14 0.09 -0.04 1.21 1.22 2wb9A1 ILE 156 HG23 -0.03 -0.00 0.00 -0.04 0.93 0.86 2wb9A1 ILE 156 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 2wb9A1 THR 157 H 0.11 0.05 0.29 -0.55 8.28 8.18 2wb9A1 THR 157 HA 0.03 0.30 0.82 -0.75 4.39 4.79 2wb9A1 THR 157 HB 0.04 0.12 0.12 -0.04 4.32 4.56 2wb9A1 THR 157 HG23 0.02 0.09 -0.19 -0.04 1.22 1.10 2wb9A1 LEU 158 H 0.03 0.79 0.29 -0.55 8.37 8.94 2wb9A1 LEU 158 HA 0.05 0.06 0.62 -0.75 4.35 4.33 2wb9A1 LEU 158 HB2 0.00 0.08 0.10 -0.04 1.64 1.78 2wb9A1 LEU 158 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 2wb9A1 LEU 158 HG -0.02 -0.03 -0.21 -0.04 1.64 1.33 2wb9A1 LEU 158 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2wb9A1 LEU 158 HD23 -0.08 0.04 -0.21 -0.04 0.89 0.59 2wb9A1 GLY 159 H 0.05 0.15 -0.19 -0.55 8.43 7.89 2wb9A1 GLY 159 HA2 0.08 0.13 0.45 -0.51 4.01 4.16 2wb9A1 GLY 159 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 2wb9A1 ASP 160 H 0.14 0.05 -0.16 -0.55 8.40 7.89 2wb9A1 ASP 160 HA 0.28 0.08 0.41 -0.75 4.63 4.65 2wb9A1 ASP 160 HB2 0.19 0.06 0.18 -0.04 2.71 3.10 2wb9A1 ASP 160 HB3 0.31 0.12 -0.03 -0.04 2.70 3.05 2wb9A1 LEU 161 H 0.14 0.37 -0.21 -0.55 8.37 8.13 2wb9A1 LEU 161 HA 0.14 0.08 0.36 -0.75 4.35 4.18 2wb9A1 LEU 161 HB2 0.10 0.03 0.12 -0.04 1.64 1.85 2wb9A1 LEU 161 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 2wb9A1 LEU 161 HG 0.04 0.09 -0.02 -0.04 1.64 1.71 2wb9A1 LEU 161 HD13 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2wb9A1 LEU 161 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 2wb9A1 PHE 162 H 0.25 0.64 -0.11 -0.55 8.34 8.57 2wb9A1 PHE 162 HA 0.07 0.02 0.45 -0.75 4.62 4.41 2wb9A1 PHE 162 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 2wb9A1 PHE 162 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 2wb9A1 PHE 162 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 2wb9A1 PHE 162 HE2 -0.10 0.06 -0.09 -0.04 7.38 7.21 2wb9A1 PHE 162 HZ -0.16 0.01 -0.09 -0.04 7.32 7.03 2wb9A1 LEU 163 H 0.19 0.56 -0.18 -0.55 8.37 8.40 2wb9A1 LEU 163 HA -0.02 0.01 0.49 -0.75 4.35 4.06 2wb9A1 LEU 163 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 2wb9A1 LEU 163 HB3 0.12 0.11 0.13 -0.04 1.64 1.95 2wb9A1 LEU 163 HG -0.12 0.02 -0.23 -0.04 1.64 1.26 2wb9A1 LEU 163 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.77 2wb9A1 LEU 163 HD23 -0.83 -0.00 -0.09 -0.04 0.89 -0.07 2wb9A1 PHE 164 H 0.40 0.56 -0.23 -0.55 8.34 8.52 2wb9A1 PHE 164 HA 0.30 0.03 0.27 -0.75 4.62 4.46 2wb9A1 PHE 164 HB2 0.11 0.06 0.09 -0.04 3.15 3.37 2wb9A1 PHE 164 HB3 0.05 0.07 0.16 -0.04 3.06 3.31 2wb9A1 PHE 164 HD2 -0.20 0.01 -0.09 -0.04 7.28 6.95 2wb9A1 PHE 164 HE2 -0.40 0.20 0.01 -0.04 7.38 7.15 2wb9A1 PHE 164 HZ -0.29 0.04 -0.04 -0.04 7.32 6.99 2wb9A1 THR 165 H 0.18 0.55 -0.13 -0.55 8.28 8.33 2wb9A1 THR 165 HA -0.06 0.05 0.29 -0.75 4.39 3.92 2wb9A1 THR 165 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 2wb9A1 THR 165 HG23 0.16 0.04 -0.07 -0.04 1.22 1.31 2wb9A1 THR 166 H -0.14 0.49 -0.33 -0.55 8.28 7.75 2wb9A1 THR 166 HA 0.08 -0.01 0.26 -0.75 4.39 3.97 2wb9A1 THR 166 HB -0.14 0.08 0.14 -0.04 4.32 4.35 2wb9A1 THR 166 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.08 2wb9A1 LEU 167 H -0.06 0.72 -0.08 -0.55 8.37 8.41 2wb9A1 LEU 167 HA -0.07 -0.06 0.40 -0.75 4.35 3.87 2wb9A1 LEU 167 HB2 0.05 0.16 0.10 -0.04 1.64 1.90 2wb9A1 LEU 167 HB3 -0.08 -0.06 -0.03 -0.04 1.64 1.43 2wb9A1 LEU 167 HG 0.01 0.20 0.05 -0.04 1.64 1.86 2wb9A1 LEU 167 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.97 2wb9A1 LEU 167 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 2wb9A1 THR 168 H -0.28 0.61 -0.22 -0.55 8.28 7.84 2wb9A1 THR 168 HA -0.43 0.00 0.43 -0.75 4.39 3.64 2wb9A1 THR 168 HB -0.45 0.15 0.16 -0.04 4.32 4.14 2wb9A1 THR 168 HG23 -0.30 -0.02 -0.11 -0.04 1.22 0.76 2wb9A1 HIS 169 H -0.32 0.46 -0.22 -0.55 8.41 7.78 2wb9A1 HIS 169 HA -0.34 0.03 0.40 -0.75 4.63 3.95 2wb9A1 HIS 169 HB2 -0.23 0.17 0.19 -0.04 3.26 3.35 2wb9A1 HIS 169 HB3 -0.25 -0.07 -0.00 -0.04 3.20 2.83 2wb9A1 HIS 169 HD2 -1.29 0.02 0.02 -0.04 6.97 5.67 2wb9A1 HIS 169 HE1 -0.15 -0.04 -0.02 -0.04 7.75 7.49 2wb9A1 VAL 170 H -0.06 0.46 -0.09 -0.55 8.24 7.99 2wb9A1 VAL 170 HA -0.08 0.00 0.43 -0.75 4.13 3.74 2wb9A1 VAL 170 HB -0.02 0.11 0.13 -0.04 2.12 2.29 2wb9A1 VAL 170 HG13 0.17 -0.03 -0.12 -0.04 0.97 0.95 2wb9A1 VAL 170 HG23 0.05 0.04 -0.00 -0.04 0.95 0.99 2wb9A1 MET 171 H -0.15 0.69 -0.16 -0.55 8.47 8.30 2wb9A1 MET 171 HA -0.07 -0.11 0.34 -0.75 4.52 3.93 2wb9A1 MET 171 HB2 -0.26 0.13 0.12 -0.04 2.15 2.10 2wb9A1 MET 171 HB3 -0.15 -0.05 -0.02 -0.04 2.03 1.77 2wb9A1 MET 171 HG2 -0.16 -0.16 -0.01 -0.04 2.63 2.25 2wb9A1 MET 171 HG3 -0.20 0.07 0.04 -0.04 2.56 2.43 2wb9A1 MET 171 HE3 -0.07 -0.00 -0.05 -0.04 2.10 1.94 2wb9A1 GLU 172 H -0.13 0.60 -0.14 -0.55 8.60 8.38 2wb9A1 GLU 172 HA -0.05 0.08 0.69 -0.75 4.29 4.26 2wb9A1 GLU 172 HB2 -0.09 0.02 0.09 -0.04 2.09 2.06 2wb9A1 GLU 172 HB3 -0.05 -0.00 0.03 -0.04 1.99 1.93 2wb9A1 GLU 172 HG2 -0.09 -0.04 -0.00 -0.04 2.34 2.17 2wb9A1 GLU 172 HG3 -0.16 0.14 0.07 -0.04 2.34 2.35 2wb9A1 THR 173 H -0.04 0.52 -0.09 -0.55 8.28 8.12 2wb9A1 THR 173 HA 0.01 0.00 0.95 -0.75 4.39 4.59 2wb9A1 THR 173 HB -0.06 0.00 0.06 -0.04 4.32 4.28 2wb9A1 THR 173 HG23 0.16 0.01 0.04 -0.04 1.22 1.39 2wb9A1 VAL 174 H -0.05 0.62 -0.17 -0.55 8.24 8.09 2wb9A1 VAL 174 HA -0.05 0.13 0.68 -0.75 4.13 4.13 2wb9A1 VAL 174 HB 0.04 -0.02 0.20 -0.04 2.12 2.30 2wb9A1 VAL 174 HG13 -0.05 -0.02 0.04 -0.04 0.97 0.89 2wb9A1 VAL 174 HG23 -0.49 -0.01 -0.16 -0.04 0.95 0.24 2wb9A1 PRO 175 HA -0.01 0.19 0.33 -0.51 4.44 4.45 2wb9A1 PRO 175 HB2 0.00 -0.02 0.02 -0.04 2.28 2.23 2wb9A1 PRO 175 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2wb9A1 PRO 175 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 2wb9A1 PRO 175 HG3 -0.01 0.16 0.01 -0.04 2.03 2.15 2wb9A1 PRO 175 HD2 -0.01 0.06 0.03 -0.04 3.68 3.72 2wb9A1 PRO 175 HD3 -0.02 0.19 -0.66 -0.04 3.65 3.12 2wb9A1 GLY 176 H -0.02 0.16 0.17 -0.55 8.43 8.19 2wb9A1 GLY 176 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 2wb9A1 GLY 176 HA3 0.03 0.19 0.46 -0.51 4.01 4.17 2wb9A1 PHE 177 H 0.20 0.59 -0.52 -0.55 8.34 8.06 2wb9A1 PHE 177 HA 0.04 0.07 0.20 -0.75 4.62 4.17 2wb9A1 PHE 177 HB2 0.09 0.11 0.02 -0.04 3.15 3.33 2wb9A1 PHE 177 HB3 0.11 0.04 0.10 -0.04 3.06 3.27 2wb9A1 PHE 177 HD2 0.18 -0.00 -0.07 -0.04 7.28 7.35 2wb9A1 PHE 177 HE2 0.08 0.00 -0.08 -0.04 7.38 7.33 2wb9A1 PHE 177 HZ 0.11 0.13 -0.00 -0.04 7.32 7.52 2wb9A1 LEU 178 H 0.15 0.23 -0.07 -0.55 8.37 8.13 2wb9A1 LEU 178 HA 0.08 0.06 0.43 -0.75 4.35 4.17 2wb9A1 LEU 178 HB2 0.06 0.02 0.00 -0.04 1.64 1.68 2wb9A1 LEU 178 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.51 2wb9A1 LEU 178 HG 0.11 0.04 -0.09 -0.04 1.64 1.66 2wb9A1 LEU 178 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2wb9A1 LEU 178 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 2wb9A1 GLU 179 H -0.13 0.07 -0.51 -0.55 8.60 7.48 2wb9A1 GLU 179 HA -0.29 0.03 0.17 -0.75 4.29 3.44 2wb9A1 GLU 179 HB2 -0.16 0.10 0.08 -0.04 2.09 2.07 2wb9A1 GLU 179 HB3 -0.22 0.06 0.01 -0.04 1.99 1.79 2wb9A1 GLU 179 HG2 -0.51 0.07 0.00 -0.04 2.34 1.86 2wb9A1 GLU 179 HG3 -1.33 -0.01 -0.04 -0.04 2.34 0.91 2wb9A1 GLN 180 H -0.10 0.45 -0.17 -0.55 8.47 8.10 2wb9A1 GLN 180 HA -0.08 0.00 0.53 -0.75 4.36 4.06 2wb9A1 GLN 180 HB2 -0.06 0.00 0.13 -0.04 2.15 2.18 2wb9A1 GLN 180 HB3 -0.08 0.00 -0.01 -0.04 2.02 1.89 2wb9A1 GLN 180 HG2 -0.04 -0.06 -0.05 -0.04 2.40 2.21 2wb9A1 GLN 180 HG3 -0.01 0.00 -0.00 -0.04 2.39 2.33 2wb9A1 GLN 180 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2wb9A1 GLN 180 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 2wb9A1 LYS 181 H -0.34 0.59 0.05 -0.55 8.42 8.16 2wb9A1 LYS 181 HA -0.43 0.14 0.51 -0.75 4.32 3.79 2wb9A1 LYS 181 HB2 -0.99 0.14 0.11 -0.04 1.87 1.10 2wb9A1 LYS 181 HB3 -1.24 -0.05 -0.03 -0.04 1.79 0.43 2wb9A1 LYS 181 HG2 -0.26 0.02 0.01 -0.04 1.46 1.19 2wb9A1 LYS 181 HG3 -0.32 0.01 0.03 -0.04 1.46 1.14 2wb9A1 LYS 181 HD2 -0.18 -0.07 -0.18 -0.04 1.69 1.22 2wb9A1 LYS 181 HD3 -0.19 0.01 0.02 -0.04 1.68 1.47 2wb9A1 LYS 181 HE2 0.17 0.03 -0.01 -0.04 2.99 3.14 2wb9A1 LYS 181 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2wb9A1 PHE 182 H -0.16 0.55 -0.31 -0.55 8.34 7.86 2wb9A1 PHE 182 HA -0.07 0.19 0.88 -0.75 4.62 4.87 2wb9A1 PHE 182 HB2 -0.09 0.00 0.14 -0.04 3.15 3.16 2wb9A1 PHE 182 HB3 -0.04 -0.16 0.14 -0.04 3.06 2.96 2wb9A1 PHE 182 HD2 -0.21 -0.03 -0.09 -0.04 7.28 6.90 2wb9A1 PHE 182 HE2 -0.23 0.01 -0.15 -0.04 7.38 6.97 2wb9A1 PHE 182 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 2wb9A1 PRO 183 HA 0.10 0.12 0.59 -0.51 4.44 4.74 2wb9A1 PRO 183 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.22 2wb9A1 PRO 183 HB3 0.02 0.16 0.12 -0.04 2.02 2.27 2wb9A1 PRO 183 HG2 -0.03 -0.06 0.05 -0.04 2.03 1.95 2wb9A1 PRO 183 HG3 -0.05 0.11 0.03 -0.04 2.03 2.09 2wb9A1 PRO 183 HD2 -0.18 0.20 -0.11 -0.04 3.68 3.55 2wb9A1 PRO 183 HD3 -0.15 0.33 -0.40 -0.04 3.65 3.39 2wb9A1 LYS 184 H 0.06 0.17 -0.22 -0.55 8.42 7.88 2wb9A1 LYS 184 HA 0.07 0.13 0.45 -0.75 4.32 4.20 2wb9A1 LYS 184 HB2 0.07 -0.03 -0.02 -0.04 1.87 1.84 2wb9A1 LYS 184 HB3 0.05 0.06 -0.01 -0.04 1.79 1.85 2wb9A1 LYS 184 HG2 0.03 0.05 -0.02 -0.04 1.46 1.47 2wb9A1 LYS 184 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 2wb9A1 LYS 184 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2wb9A1 LYS 184 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2wb9A1 LYS 184 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2wb9A1 LYS 184 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2wb9A1 LEU 185 H 0.14 0.20 -0.27 -0.55 8.37 7.89 2wb9A1 LEU 185 HA 0.12 0.09 0.56 -0.75 4.35 4.36 2wb9A1 LEU 185 HB2 0.14 0.16 0.08 -0.04 1.64 1.99 2wb9A1 LEU 185 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.60 2wb9A1 LEU 185 HG 0.08 -0.06 -0.01 -0.04 1.64 1.61 2wb9A1 LEU 185 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.78 2wb9A1 LEU 185 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 2wb9A1 HIS 186 H 0.21 0.53 -0.11 -0.55 8.41 8.49 2wb9A1 HIS 186 HA 0.08 -0.00 0.49 -0.75 4.63 4.44 2wb9A1 HIS 186 HB2 0.03 -0.03 -0.14 -0.04 3.26 3.09 2wb9A1 HIS 186 HB3 0.03 0.19 0.15 -0.04 3.20 3.53 2wb9A1 HIS 186 HD2 0.01 0.09 -0.01 -0.04 6.97 7.01 2wb9A1 HIS 186 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2wb9A1 GLU 187 H 0.10 0.56 -0.22 -0.55 8.60 8.50 2wb9A1 GLU 187 HA -0.10 0.01 0.18 -0.75 4.29 3.63 2wb9A1 GLU 187 HB2 0.06 0.12 0.12 -0.04 2.09 2.34 2wb9A1 GLU 187 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 2wb9A1 GLU 187 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.23 2wb9A1 GLU 187 HG3 0.04 0.32 0.07 -0.04 2.34 2.72 2wb9A1 PHE 188 H 0.22 0.31 -0.43 -0.55 8.34 7.88 2wb9A1 PHE 188 HA -0.01 0.07 0.42 -0.75 4.62 4.35 2wb9A1 PHE 188 HB2 0.02 0.13 0.10 -0.04 3.15 3.36 2wb9A1 PHE 188 HB3 0.06 0.11 0.15 -0.04 3.06 3.34 2wb9A1 PHE 188 HD2 0.03 0.13 -0.21 -0.04 7.28 7.19 2wb9A1 PHE 188 HE2 0.05 -0.01 -0.17 -0.04 7.38 7.21 2wb9A1 PHE 188 HZ 0.08 -0.12 0.02 -0.04 7.32 7.25 2wb9A1 HIS 189 H 0.30 0.56 -0.20 -0.55 8.41 8.53 2wb9A1 HIS 189 HA 0.07 -0.05 0.37 -0.75 4.63 4.26 2wb9A1 HIS 189 HB2 0.07 0.01 0.09 -0.04 3.26 3.40 2wb9A1 HIS 189 HB3 0.03 0.16 0.11 -0.04 3.20 3.46 2wb9A1 HIS 189 HD2 -0.63 -0.00 0.02 -0.04 6.97 6.31 2wb9A1 HIS 189 HE1 -0.16 0.01 -0.06 -0.04 7.75 7.50 2wb9A1 LYS 190 H -0.03 0.50 -0.21 -0.55 8.42 8.12 2wb9A1 LYS 190 HA -0.02 0.03 0.40 -0.75 4.32 3.98 2wb9A1 LYS 190 HB2 -0.12 0.10 0.08 -0.04 1.87 1.88 2wb9A1 LYS 190 HB3 -0.08 -0.04 -0.04 -0.04 1.79 1.59 2wb9A1 LYS 190 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.29 2wb9A1 LYS 190 HG3 -0.39 0.11 -0.04 -0.04 1.46 1.10 2wb9A1 LYS 190 HD2 -0.11 -0.00 -0.04 -0.04 1.69 1.50 2wb9A1 LYS 190 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.46 2wb9A1 LYS 190 HE2 -1.03 -0.03 -0.16 -0.04 2.99 1.73 2wb9A1 LYS 190 HE3 -0.24 -0.01 -0.11 -0.04 2.99 2.59 2wb9A1 SER 191 H -0.13 0.42 -0.24 -0.55 8.46 7.97 2wb9A1 SER 191 HA -0.10 0.00 0.43 -0.75 4.49 4.06 2wb9A1 SER 191 HB2 -0.10 0.00 0.04 -0.04 3.95 3.85 2wb9A1 SER 191 HB3 -0.08 0.00 0.08 -0.04 3.93 3.89 2wb9A1 LEU 192 H -0.35 0.57 -0.13 -0.55 8.37 7.91 2wb9A1 LEU 192 HA -0.35 0.02 0.13 -0.75 4.35 3.40 2wb9A1 LEU 192 HB2 -1.05 0.12 0.09 -0.04 1.64 0.75 2wb9A1 LEU 192 HB3 -0.45 0.07 0.06 -0.04 1.64 1.28 2wb9A1 LEU 192 HG -0.29 -0.09 -0.22 -0.04 1.64 1.00 2wb9A1 LEU 192 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 2wb9A1 LEU 192 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.43 2wb9A1 PRO 193 HA -0.25 -0.03 0.35 -0.51 4.44 4.00 2wb9A1 PRO 193 HB2 -0.11 0.10 -0.04 -0.04 2.28 2.19 2wb9A1 PRO 193 HB3 -0.16 -0.05 -0.02 -0.04 2.02 1.76 2wb9A1 PRO 193 HG2 -0.08 0.13 0.00 -0.04 2.03 2.03 2wb9A1 PRO 193 HG3 -0.48 -0.05 -0.02 -0.04 2.03 1.44 2wb9A1 PRO 193 HD2 -0.15 0.31 -0.44 -0.04 3.68 3.36 2wb9A1 PRO 193 HD3 -0.23 0.15 -0.01 -0.04 3.65 3.52 2wb9A1 THR 194 H -0.12 0.40 -0.36 -0.55 8.28 7.65 2wb9A1 THR 194 HA -0.06 0.01 0.41 -0.75 4.39 3.99 2wb9A1 THR 194 HB -0.05 -0.04 0.13 -0.04 4.32 4.32 2wb9A1 THR 194 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 2wb9A1 SER 195 H -0.10 0.63 -0.54 -0.55 8.46 7.89 2wb9A1 SER 195 HA -0.01 0.12 0.60 -0.75 4.49 4.45 2wb9A1 SER 195 HB2 0.02 0.02 0.00 -0.04 3.95 3.95 2wb9A1 SER 195 HB3 -0.03 0.28 0.14 -0.04 3.93 4.28 2wb9A1 CYS 196 H -0.08 0.53 -0.37 -0.55 8.50 8.04 2wb9A1 CYS 196 HA -0.06 0.00 0.58 -0.75 4.58 4.34 2wb9A1 CYS 196 HB2 -0.08 0.10 -0.20 -0.04 2.97 2.75 2wb9A1 CYS 196 HB3 -0.12 -0.05 0.17 -0.04 2.97 2.93 2wb9A1 SER 197 H -0.05 0.28 0.11 -0.55 8.46 8.25 2wb9A1 SER 197 HA -0.05 0.18 0.56 -0.75 4.49 4.43 2wb9A1 SER 197 HB2 -0.03 0.05 0.12 -0.04 3.95 4.06 2wb9A1 SER 197 HB3 -0.03 0.10 0.13 -0.04 3.93 4.08 2wb9A1 ARG 198 H -0.05 0.09 -0.15 -0.55 8.46 7.80 2wb9A1 ARG 198 HA -0.02 0.00 0.45 -0.75 4.34 4.02 2wb9A1 ARG 198 HB2 -0.07 -0.10 -0.04 -0.04 1.90 1.65 2wb9A1 ARG 198 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 2wb9A1 ARG 198 HG2 -0.04 0.00 0.03 -0.04 1.67 1.62 2wb9A1 ARG 198 HG3 -0.05 -0.10 0.08 -0.04 1.67 1.55 2wb9A1 ARG 198 HD2 -0.09 0.08 0.06 -0.04 3.22 3.23 2wb9A1 ARG 198 HD3 -0.07 0.00 0.07 -0.04 3.22 3.18 2wb9A1 LEU 199 H -0.07 0.12 -0.32 -0.55 8.37 7.55 2wb9A1 LEU 199 HA -0.04 0.05 0.40 -0.75 4.35 4.00 2wb9A1 LEU 199 HB2 -0.15 -0.10 0.07 -0.04 1.64 1.43 2wb9A1 LEU 199 HB3 -0.15 0.30 0.19 -0.04 1.64 1.94 2wb9A1 LEU 199 HG -0.29 0.04 -0.20 -0.04 1.64 1.14 2wb9A1 LEU 199 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 2wb9A1 LEU 199 HD23 -0.46 -0.00 -0.13 -0.04 0.89 0.26 2wb9A1 SER 200 H -0.06 0.35 -0.13 -0.55 8.46 8.08 2wb9A1 SER 200 HA -0.05 0.03 0.31 -0.75 4.49 4.03 2wb9A1 SER 200 HB2 -0.07 0.08 0.03 -0.04 3.95 3.96 2wb9A1 SER 200 HB3 -0.04 0.06 0.16 -0.04 3.93 4.07 2wb9A1 GLU 201 H -0.01 0.49 -0.11 -0.55 8.60 8.43 2wb9A1 GLU 201 HA -0.01 0.04 0.34 -0.75 4.29 3.91 2wb9A1 GLU 201 HB2 0.02 0.02 0.05 -0.04 2.09 2.15 2wb9A1 GLU 201 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 2wb9A1 GLU 201 HG2 -0.01 0.36 0.14 -0.04 2.34 2.79 2wb9A1 GLU 201 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2wb9A1 TYR 202 H 0.12 0.47 -0.23 -0.55 8.29 8.11 2wb9A1 TYR 202 HA -0.02 0.02 0.37 -0.75 4.56 4.19 2wb9A1 TYR 202 HB2 -0.02 0.00 0.08 -0.04 3.06 3.08 2wb9A1 TYR 202 HB3 -0.04 0.07 0.15 -0.04 2.98 3.12 2wb9A1 TYR 202 HD2 -0.00 0.03 -0.11 -0.04 7.15 7.03 2wb9A1 TYR 202 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.75 2wb9A1 LEU 203 H 0.06 0.58 -0.17 -0.55 8.37 8.29 2wb9A1 LEU 203 HA -0.14 -0.01 0.35 -0.75 4.35 3.80 2wb9A1 LEU 203 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 2wb9A1 LEU 203 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2wb9A1 LEU 203 HG 0.10 0.13 0.05 -0.04 1.64 1.89 2wb9A1 LEU 203 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 2wb9A1 LEU 203 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 2wb9A1 LYS 204 H -0.04 0.53 -0.16 -0.55 8.42 8.20 2wb9A1 LYS 204 HA -0.03 0.00 0.40 -0.75 4.32 3.93 2wb9A1 LYS 204 HB2 -0.02 0.00 0.12 -0.04 1.87 1.92 2wb9A1 LYS 204 HB3 -0.03 0.23 0.13 -0.04 1.79 2.07 2wb9A1 LYS 204 HG2 -0.03 0.01 -0.20 -0.04 1.46 1.20 2wb9A1 LYS 204 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2wb9A1 LYS 204 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 2wb9A1 LYS 204 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 2wb9A1 LYS 204 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2wb9A1 LYS 204 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2wb9A1 LYS 205 H -0.12 0.33 -0.37 -0.55 8.42 7.71 2wb9A1 LYS 205 HA -0.07 0.14 0.69 -0.75 4.32 4.32 2wb9A1 LYS 205 HB2 -0.10 0.06 0.04 -0.04 1.87 1.83 2wb9A1 LYS 205 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.66 2wb9A1 LYS 205 HG2 -0.04 0.08 -0.03 -0.04 1.46 1.43 2wb9A1 LYS 205 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 2wb9A1 LYS 205 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 2wb9A1 LYS 205 HD3 -0.04 0.10 -0.18 -0.04 1.68 1.52 2wb9A1 LYS 205 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2wb9A1 LYS 205 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2wb9A1 ARG 206 H -0.25 0.25 -0.23 -0.55 8.46 7.68 2wb9A1 ARG 206 HA -0.27 -0.08 0.39 -0.75 4.34 3.62 2wb9A1 ARG 206 HB2 -0.72 0.04 0.09 -0.04 1.90 1.27 2wb9A1 ARG 206 HB3 -0.23 0.12 0.10 -0.04 1.80 1.74 2wb9A1 ARG 206 HG2 -0.11 0.31 -0.24 -0.04 1.67 1.59 2wb9A1 ARG 206 HG3 -0.16 -0.12 -0.01 -0.04 1.67 1.34 2wb9A1 ARG 206 HD2 0.02 -0.11 -0.07 -0.04 3.22 3.02 2wb9A1 ARG 206 HD3 -0.18 -0.05 -0.07 -0.04 3.22 2.88 2wb9A1 ALA 207 H -0.07 0.01 0.14 -0.55 8.40 7.93 2wb9A1 ALA 207 HA -0.03 0.07 0.43 -0.75 4.34 4.06 2wb9A1 ALA 207 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.37 2wb9A1 LYS 208 H -0.01 0.11 0.15 -0.55 8.42 8.11 2wb9A1 LYS 208 HA -0.03 0.14 0.61 -0.75 4.32 4.28 2wb9A1 LYS 208 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.94 2wb9A1 LYS 208 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 2wb9A1 LYS 208 HG2 -0.03 0.03 0.00 -0.04 1.46 1.42 2wb9A1 LYS 208 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.45 2wb9A1 LYS 208 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.61 2wb9A1 LYS 208 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2wb9A1 LYS 208 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2wb9A1 LYS 208 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 2wb9A1 THR 209 H -0.04 0.24 0.17 -0.55 8.28 8.11 2wb9A1 THR 209 HA 0.04 0.30 0.78 -0.75 4.39 4.77 2wb9A1 THR 209 HB 0.04 -0.02 0.14 -0.04 4.32 4.45 2wb9A1 THR 209 HG23 0.06 0.03 -0.46 -0.04 1.22 0.81 2wb9A1 PRO 210 HA 0.06 0.20 0.29 -0.51 4.44 4.47 2wb9A1 PRO 210 HB2 0.43 0.07 0.05 -0.04 2.28 2.80 2wb9A1 PRO 210 HB3 0.21 0.06 0.10 -0.04 2.02 2.36 2wb9A1 PRO 210 HG2 0.46 -0.04 0.07 -0.04 2.03 2.48 2wb9A1 PRO 210 HG3 0.29 0.06 0.09 -0.04 2.03 2.43 2wb9A1 PRO 210 HD2 0.22 0.13 0.26 -0.04 3.68 4.24 2wb9A1 PRO 210 HD3 0.14 0.18 0.19 -0.04 3.65 4.12 2wb9A1 PHE 211 H -0.37 -0.04 -0.28 -0.55 8.34 7.10 2wb9A1 PHE 211 HA -0.38 0.21 0.32 -0.75 4.62 4.02 2wb9A1 PHE 211 HB2 -1.79 0.21 -0.32 -0.04 3.15 1.21 2wb9A1 PHE 211 HB3 -1.47 -0.07 -0.04 -0.04 3.06 1.44 2wb9A1 PHE 211 HD2 -0.49 0.01 0.05 -0.04 7.28 6.82 2wb9A1 PHE 211 HE2 -0.52 -0.00 -0.08 -0.04 7.38 6.74 2wb9A1 PHE 211 HZ -0.99 -0.01 -0.05 -0.04 7.32 6.23