============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 124.659 -3.378 -5.083 -99.200 -91.000 TRP 5 1.040 121.769 -1.491 1.840 -99.200 -91.000 TRP6 5 1.020 122.243 -3.622 0.850 -99.200 -91.000 HIS 18 0.900 123.152 14.630 8.686 -99.200 -91.000 TRP 21 1.040 122.239 4.668 11.872 -99.200 -91.000 TRP6 21 1.020 120.510 4.411 10.231 -99.200 -91.000 HIS 22 0.900 128.496 7.775 15.966 -99.200 -91.000 HIS 28 0.900 134.567 -1.187 15.590 -99.200 -91.000 TYR 29 0.840 130.826 -7.313 8.657 -99.200 -91.000 PHE 30 1.000 132.623 1.094 4.667 -99.200 -91.000 TYR 46 0.840 136.525 10.866 -1.611 -99.200 -91.000 PHE 49 1.000 133.841 7.376 3.027 -99.200 -91.000 HIS 64 0.900 128.333 13.587 -16.439 -99.200 -91.000 TYR 68 0.840 135.912 15.735 -6.429 -99.200 -91.000 HIS 77 0.900 135.789 11.638 -14.291 -99.200 -91.000 PHE 83 1.000 131.981 -3.977 -13.857 -99.200 -91.000 TYR 85 0.840 142.625 -0.581 -10.295 -99.200 -91.000 HIS 89 0.900 144.702 -3.940 -9.839 -99.200 -91.000 PHE 103 1.000 124.744 0.973 -2.999 -99.200 -91.000 PHE 106 1.000 129.455 -0.307 -10.392 -99.200 -91.000 PHE 122 1.000 117.506 5.121 14.038 -99.200 -91.000 TRP 133 1.040 114.812 -8.110 -0.218 -99.200 -91.000 TRP6 133 1.020 117.096 -7.930 0.486 -99.200 -91.000 PHE 136 1.000 119.756 -11.836 -4.828 -99.200 -91.000 HIS 153 0.900 124.920 -3.624 15.327 -99.200 -91.000 TYR 155 0.840 127.280 -6.235 11.347 -99.200 -91.000 TRP 158 1.040 119.925 -11.097 2.693 -99.200 -91.000 TRP6 158 1.020 117.803 -12.209 2.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ao8A4 THR 1 HA 0.02 -0.04 0.25 -0.75 4.39 3.87 1ao8A4 THR 1 HB 0.20 0.12 0.08 -0.04 4.32 4.67 1ao8A4 THR 1 HG23 0.15 -0.01 0.04 -0.04 1.22 1.35 1ao8A4 ALA 2 H 0.11 0.19 0.23 -0.55 8.40 8.39 1ao8A4 ALA 2 HA 0.26 0.13 1.00 -0.75 4.34 4.98 1ao8A4 ALA 2 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 1ao8A4 PHE 3 H 0.54 0.33 0.30 -0.55 8.34 8.96 1ao8A4 PHE 3 HA 0.33 0.07 0.64 -0.75 4.62 4.91 1ao8A4 PHE 3 HB2 0.19 -0.00 0.21 -0.04 3.15 3.51 1ao8A4 PHE 3 HB3 0.10 0.01 -0.01 -0.04 3.06 3.12 1ao8A4 PHE 3 HD2 -0.45 -0.07 -0.08 -0.04 7.28 6.64 1ao8A4 PHE 3 HE2 -0.03 0.04 -0.07 -0.04 7.38 7.28 1ao8A4 PHE 3 HZ 0.19 0.18 -0.26 -0.04 7.32 7.39 1ao8A4 LEU 4 H 0.53 0.36 0.30 -0.55 8.37 9.01 1ao8A4 LEU 4 HA 0.44 0.28 0.85 -0.75 4.35 5.17 1ao8A4 LEU 4 HB2 0.28 0.06 -0.17 -0.04 1.64 1.78 1ao8A4 LEU 4 HB3 0.35 0.01 0.15 -0.04 1.64 2.12 1ao8A4 LEU 4 HG 0.37 -0.06 -0.27 -0.04 1.64 1.64 1ao8A4 LEU 4 HD13 0.27 -0.02 -0.08 -0.04 0.93 1.07 1ao8A4 LEU 4 HD23 0.28 -0.00 -0.08 -0.04 0.89 1.05 1ao8A4 TRP 5 H 0.09 0.50 0.27 -0.55 7.97 8.28 1ao8A4 TRP 5 HA 0.23 0.15 0.73 -0.75 4.62 4.98 1ao8A4 TRP 5 HB2 0.14 -0.02 0.06 -0.04 3.23 3.36 1ao8A4 TRP 5 HB3 0.08 0.09 -0.20 -0.04 3.23 3.15 1ao8A4 TRP 5 HD1 0.08 0.03 -0.32 -0.04 7.22 6.97 1ao8A4 TRP 5 HE1 0.09 0.00 -0.16 -0.04 10.20 10.09 1ao8A4 TRP 5 HE3 0.10 -0.21 -0.25 -0.04 7.59 7.19 1ao8A4 TRP 5 HZ2 0.25 -0.01 -0.16 -0.04 7.44 7.48 1ao8A4 TRP 5 HZ3 0.20 -0.06 -0.25 -0.04 7.13 6.98 1ao8A4 TRP 5 HH2 0.04 -0.02 -0.24 -0.04 7.19 6.93 1ao8A4 ALA 6 H 0.29 0.20 0.17 -0.55 8.40 8.51 1ao8A4 ALA 6 HA -0.08 0.01 1.03 -0.75 4.34 4.54 1ao8A4 ALA 6 HB3 0.21 0.00 0.04 -0.04 1.41 1.62 1ao8A4 GLN 7 H -0.09 0.47 0.34 -0.55 8.47 8.65 1ao8A4 GLN 7 HA 0.38 0.39 0.94 -0.75 4.36 5.31 1ao8A4 GLN 7 HB2 0.22 -0.10 0.05 -0.04 2.15 2.28 1ao8A4 GLN 7 HB3 0.40 -0.01 -0.24 -0.04 2.02 2.12 1ao8A4 GLN 7 HG2 -0.08 -0.04 -0.14 -0.04 2.40 2.10 1ao8A4 GLN 7 HG3 -0.02 0.05 -0.13 -0.04 2.39 2.25 1ao8A4 GLN 7 HE21 0.03 0.08 -0.20 -0.04 6.97 6.84 1ao8A4 GLN 7 HE22 0.08 -0.00 -0.11 -0.04 7.69 7.62 1ao8A4 ASP 8 H 0.17 0.02 0.25 -0.55 8.40 8.29 1ao8A4 ASP 8 HA -0.13 0.14 0.99 -0.75 4.63 4.87 1ao8A4 ASP 8 HB2 0.07 0.06 0.15 -0.04 2.71 2.95 1ao8A4 ASP 8 HB3 -0.18 0.10 -0.01 -0.04 2.70 2.56 1ao8A4 ARG 9 H -0.02 0.30 0.07 -0.55 8.46 8.26 1ao8A4 ARG 9 HA -0.02 0.12 0.38 -0.75 4.34 4.06 1ao8A4 ARG 9 HB2 -0.02 0.01 0.04 -0.04 1.90 1.89 1ao8A4 ARG 9 HB3 -0.04 0.11 0.12 -0.04 1.80 1.95 1ao8A4 ARG 9 HG2 -0.03 0.08 -0.04 -0.04 1.67 1.65 1ao8A4 ARG 9 HG3 0.00 -0.09 -0.06 -0.04 1.67 1.48 1ao8A4 ARG 9 HD2 -0.04 0.05 0.01 -0.04 3.22 3.20 1ao8A4 ARG 9 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.08 1ao8A4 ASP 10 H 0.07 -0.05 -0.26 -0.55 8.40 7.61 1ao8A4 ASP 10 HA 0.05 0.12 0.46 -0.75 4.63 4.51 1ao8A4 ASP 10 HB2 0.15 -0.16 0.14 -0.04 2.71 2.80 1ao8A4 ASP 10 HB3 0.11 0.07 -0.04 -0.04 2.70 2.79 1ao8A4 GLY 11 H 0.13 -0.14 -0.14 -0.55 8.43 7.73 1ao8A4 GLY 11 HA2 0.15 0.08 0.24 -0.51 4.01 3.97 1ao8A4 GLY 11 HA3 0.11 0.25 0.86 -0.51 4.01 4.72 1ao8A4 LEU 12 H 0.23 -0.18 0.16 -0.55 8.37 8.03 1ao8A4 LEU 12 HA 0.15 0.37 0.88 -0.75 4.35 4.99 1ao8A4 LEU 12 HB2 0.22 0.01 -0.08 -0.04 1.64 1.74 1ao8A4 LEU 12 HB3 0.39 -0.08 -0.04 -0.04 1.64 1.88 1ao8A4 LEU 12 HG 0.05 -0.08 0.17 -0.04 1.64 1.74 1ao8A4 LEU 12 HD13 0.07 -0.07 -0.29 -0.04 0.93 0.59 1ao8A4 LEU 12 HD23 0.05 -0.01 -0.36 -0.04 0.89 0.52 1ao8A4 ILE 13 H 0.09 0.60 0.05 -0.55 8.25 8.45 1ao8A4 ILE 13 HA 0.26 0.36 0.81 -0.75 4.18 4.85 1ao8A4 ILE 13 HB 0.25 -0.01 0.11 -0.04 1.89 2.20 1ao8A4 ILE 13 HG12 0.12 -0.09 -0.57 -0.04 1.49 0.91 1ao8A4 ILE 13 HG13 0.08 -0.05 -0.44 -0.04 1.21 0.75 1ao8A4 ILE 13 HG23 0.38 0.03 -0.37 -0.04 0.93 0.94 1ao8A4 ILE 13 HD13 0.11 0.05 -0.29 -0.04 0.88 0.72 1ao8A4 GLY 14 H -0.13 0.15 0.04 -0.55 8.43 7.94 1ao8A4 GLY 14 HA2 -0.33 0.08 0.25 -0.51 4.01 3.50 1ao8A4 GLY 14 HA3 -0.16 0.13 0.57 -0.51 4.01 4.04 1ao8A4 LYS 15 H -0.32 0.68 0.02 -0.55 8.42 8.25 1ao8A4 LYS 15 HA -0.17 -0.24 0.75 -0.75 4.32 3.91 1ao8A4 LYS 15 HB2 -0.15 0.06 -0.09 -0.04 1.87 1.64 1ao8A4 LYS 15 HB3 -0.22 0.15 -0.00 -0.04 1.79 1.67 1ao8A4 LYS 15 HG2 -0.12 0.04 -0.17 -0.04 1.46 1.17 1ao8A4 LYS 15 HG3 -0.07 -0.25 0.20 -0.04 1.46 1.31 1ao8A4 LYS 15 HD2 0.02 0.21 0.13 -0.04 1.69 2.00 1ao8A4 LYS 15 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1ao8A4 LYS 15 HE2 0.06 0.02 -0.02 -0.04 2.99 3.02 1ao8A4 LYS 15 HE3 0.09 0.01 -0.06 -0.04 2.99 3.00 1ao8A4 ASP 16 H -0.18 0.06 0.16 -0.55 8.40 7.89 1ao8A4 ASP 16 HA -0.14 0.02 0.36 -0.75 4.63 4.11 1ao8A4 ASP 16 HB2 -0.50 0.23 -0.26 -0.04 2.71 2.14 1ao8A4 ASP 16 HB3 -0.08 0.03 0.27 -0.04 2.70 2.88 1ao8A4 GLY 17 H -0.24 -0.08 -0.45 -0.55 8.43 7.12 1ao8A4 GLY 17 HA2 -0.14 -0.07 0.32 -0.51 4.01 3.61 1ao8A4 GLY 17 HA3 -0.12 0.20 0.66 -0.51 4.01 4.24 1ao8A4 HIS 18 H -0.57 0.29 -0.57 -0.55 8.41 7.02 1ao8A4 HIS 18 HA -0.15 0.14 0.68 -0.75 4.63 4.55 1ao8A4 HIS 18 HB2 -0.12 0.02 0.10 -0.04 3.26 3.23 1ao8A4 HIS 18 HB3 -0.09 0.01 0.05 -0.04 3.20 3.13 1ao8A4 HIS 18 HD2 -0.06 0.02 0.06 -0.04 6.97 6.94 1ao8A4 HIS 18 HE1 -0.07 -0.10 -0.10 -0.04 7.75 7.44 1ao8A4 LEU 19 H -0.09 0.14 0.15 -0.55 8.37 8.02 1ao8A4 LEU 19 HA -0.46 -0.04 0.53 -0.75 4.35 3.63 1ao8A4 LEU 19 HB2 -0.27 0.03 0.13 -0.04 1.64 1.49 1ao8A4 LEU 19 HB3 -0.84 -0.03 0.02 -0.04 1.64 0.75 1ao8A4 LEU 19 HG -0.28 0.01 -0.03 -0.04 1.64 1.30 1ao8A4 LEU 19 HD13 -0.17 -0.00 -0.02 -0.04 0.93 0.71 1ao8A4 LEU 19 HD23 -0.66 -0.02 -0.10 -0.04 0.89 0.07 1ao8A4 PRO 20 HA -0.06 0.14 0.48 -0.51 4.44 4.49 1ao8A4 PRO 20 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.18 1ao8A4 PRO 20 HB3 -0.04 0.13 0.08 -0.04 2.02 2.15 1ao8A4 PRO 20 HG2 -0.78 0.00 -0.07 -0.04 2.03 1.15 1ao8A4 PRO 20 HG3 -0.33 0.04 -0.12 -0.04 2.03 1.58 1ao8A4 PRO 20 HD2 -2.05 0.05 0.12 -0.04 3.68 1.75 1ao8A4 PRO 20 HD3 -0.75 0.02 0.12 -0.04 3.65 3.01 1ao8A4 TRP 21 H -1.22 0.06 -0.07 -0.55 7.97 6.19 1ao8A4 TRP 21 HA -0.09 0.23 0.79 -0.75 4.62 4.80 1ao8A4 TRP 21 HB2 -0.30 -0.07 -0.01 -0.04 3.23 2.81 1ao8A4 TRP 21 HB3 -1.29 0.04 -0.11 -0.04 3.23 1.83 1ao8A4 TRP 21 HD1 -0.20 -0.12 -0.53 -0.04 7.22 6.34 1ao8A4 TRP 21 HE1 -0.17 0.01 -0.13 -0.04 10.20 9.87 1ao8A4 TRP 21 HE3 -1.56 0.01 -0.17 -0.04 7.59 5.82 1ao8A4 TRP 21 HZ2 -0.08 0.11 -0.22 -0.04 7.44 7.21 1ao8A4 TRP 21 HZ3 -0.03 -0.08 -0.14 -0.04 7.13 6.84 1ao8A4 TRP 21 HH2 -0.01 0.26 -0.12 -0.04 7.19 7.27 1ao8A4 HIS 22 H 0.31 0.16 -0.01 -0.55 8.41 8.33 1ao8A4 HIS 22 HA 0.06 0.19 0.80 -0.75 4.63 4.93 1ao8A4 HIS 22 HB2 0.03 0.08 -0.16 -0.04 3.26 3.17 1ao8A4 HIS 22 HB3 0.06 -0.04 0.15 -0.04 3.20 3.33 1ao8A4 HIS 22 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.85 1ao8A4 HIS 22 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.68 1ao8A4 LEU 23 H -0.00 0.24 -0.07 -0.55 8.37 8.00 1ao8A4 LEU 23 HA -0.12 0.23 0.94 -0.75 4.35 4.64 1ao8A4 LEU 23 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.53 1ao8A4 LEU 23 HB3 -0.10 -0.05 0.13 -0.04 1.64 1.58 1ao8A4 LEU 23 HG -0.39 -0.22 -0.04 -0.04 1.64 0.95 1ao8A4 LEU 23 HD13 -0.19 0.10 0.00 -0.04 0.93 0.79 1ao8A4 LEU 23 HD23 -0.59 0.04 -0.11 -0.04 0.89 0.18 1ao8A4 PRO 24 HA -0.25 0.15 0.44 -0.51 4.44 4.27 1ao8A4 PRO 24 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.23 1ao8A4 PRO 24 HB3 -0.05 0.08 0.06 -0.04 2.02 2.07 1ao8A4 PRO 24 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 1ao8A4 PRO 24 HG3 0.04 0.09 0.02 -0.04 2.03 2.15 1ao8A4 PRO 24 HD2 -0.07 0.02 0.24 -0.04 3.68 3.84 1ao8A4 PRO 24 HD3 -0.12 0.43 0.03 -0.04 3.65 3.95 1ao8A4 ASP 25 H -0.11 0.17 -0.09 -0.55 8.40 7.82 1ao8A4 ASP 25 HA 0.11 0.13 0.42 -0.75 4.63 4.54 1ao8A4 ASP 25 HB2 0.11 0.03 0.06 -0.04 2.71 2.87 1ao8A4 ASP 25 HB3 -0.11 0.01 -0.05 -0.04 2.70 2.52 1ao8A4 ASP 26 H -0.15 0.10 -0.48 -0.55 8.40 7.32 1ao8A4 ASP 26 HA 0.29 0.09 0.36 -0.75 4.63 4.61 1ao8A4 ASP 26 HB2 -0.12 -0.03 -0.01 -0.04 2.71 2.50 1ao8A4 ASP 26 HB3 -0.01 0.17 -0.02 -0.04 2.70 2.79 1ao8A4 LEU 27 H -0.15 0.19 -0.44 -0.55 8.37 7.43 1ao8A4 LEU 27 HA 0.07 0.07 0.35 -0.75 4.35 4.08 1ao8A4 LEU 27 HB2 -0.29 0.22 0.14 -0.04 1.64 1.66 1ao8A4 LEU 27 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.56 1ao8A4 LEU 27 HG -0.11 0.01 0.04 -0.04 1.64 1.55 1ao8A4 LEU 27 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.77 1ao8A4 LEU 27 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1ao8A4 HIS 28 H -0.29 0.27 -0.43 -0.55 8.41 7.41 1ao8A4 HIS 28 HA 0.07 0.07 0.42 -0.75 4.63 4.44 1ao8A4 HIS 28 HB2 0.12 0.13 0.09 -0.04 3.26 3.56 1ao8A4 HIS 28 HB3 0.06 -0.01 0.03 -0.04 3.20 3.24 1ao8A4 HIS 28 HD2 0.06 0.01 -0.08 -0.04 6.97 6.91 1ao8A4 HIS 28 HE1 0.05 -0.07 -0.10 -0.04 7.75 7.59 1ao8A4 TYR 29 H 0.27 0.25 -0.26 -0.55 8.29 8.01 1ao8A4 TYR 29 HA -0.03 0.07 0.44 -0.75 4.56 4.28 1ao8A4 TYR 29 HB2 -0.19 -0.01 0.07 -0.04 3.06 2.89 1ao8A4 TYR 29 HB3 0.03 0.07 -0.02 -0.04 2.98 3.02 1ao8A4 TYR 29 HD2 -0.18 0.01 -0.13 -0.04 7.15 6.82 1ao8A4 TYR 29 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.64 1ao8A4 PHE 30 H 0.32 0.40 -0.31 -0.55 8.34 8.19 1ao8A4 PHE 30 HA 0.11 0.08 0.33 -0.75 4.62 4.39 1ao8A4 PHE 30 HB2 0.14 -0.01 -0.00 -0.04 3.15 3.24 1ao8A4 PHE 30 HB3 0.08 0.07 0.04 -0.04 3.06 3.21 1ao8A4 PHE 30 HD2 0.12 -0.00 -0.19 -0.04 7.28 7.16 1ao8A4 PHE 30 HE2 0.11 0.02 -0.08 -0.04 7.38 7.38 1ao8A4 PHE 30 HZ 0.20 -0.05 -0.09 -0.04 7.32 7.34 1ao8A4 ARG 31 H 0.17 0.38 -0.32 -0.55 8.46 8.14 1ao8A4 ARG 31 HA 0.02 0.06 0.38 -0.75 4.34 4.04 1ao8A4 ARG 31 HB2 0.13 0.04 0.10 -0.04 1.90 2.13 1ao8A4 ARG 31 HB3 0.07 0.07 0.10 -0.04 1.80 2.00 1ao8A4 ARG 31 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.61 1ao8A4 ARG 31 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 1ao8A4 ARG 31 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1ao8A4 ARG 31 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.20 1ao8A4 ALA 32 H -0.08 0.33 -0.24 -0.55 8.40 7.87 1ao8A4 ALA 32 HA -0.11 0.05 0.44 -0.75 4.34 3.97 1ao8A4 ALA 32 HB3 -0.24 0.01 0.07 -0.04 1.41 1.22 1ao8A4 GLN 33 H -0.24 0.27 -0.60 -0.55 8.47 7.34 1ao8A4 GLN 33 HA -0.17 0.13 0.60 -0.75 4.36 4.16 1ao8A4 GLN 33 HB2 -0.20 0.03 0.08 -0.04 2.15 2.02 1ao8A4 GLN 33 HB3 -0.09 -0.04 0.11 -0.04 2.02 1.95 1ao8A4 GLN 33 HG2 -0.55 -0.04 -0.12 -0.04 2.40 1.65 1ao8A4 GLN 33 HG3 -0.17 -0.09 -0.06 -0.04 2.39 2.03 1ao8A4 GLN 33 HE21 -0.38 -0.03 -0.17 -0.04 6.97 6.35 1ao8A4 GLN 33 HE22 -0.09 -0.03 -0.08 -0.04 7.69 7.44 1ao8A4 THR 34 H -0.17 0.20 -0.76 -0.55 8.28 7.00 1ao8A4 THR 34 HA -0.18 0.04 0.51 -0.75 4.39 4.01 1ao8A4 THR 34 HB -0.18 -0.11 -0.08 -0.04 4.32 3.90 1ao8A4 THR 34 HG23 -0.83 -0.03 -0.27 -0.04 1.22 0.05 1ao8A4 VAL 35 H -0.10 0.45 0.17 -0.55 8.24 8.20 1ao8A4 VAL 35 HA -0.04 0.18 0.68 -0.75 4.13 4.18 1ao8A4 VAL 35 HB -0.03 -0.08 0.12 -0.04 2.12 2.08 1ao8A4 VAL 35 HG13 -0.03 0.00 0.15 -0.04 0.97 1.05 1ao8A4 VAL 35 HG23 -0.06 -0.05 0.12 -0.04 0.95 0.92 1ao8A4 GLY 36 H -0.02 0.09 0.27 -0.55 8.43 8.22 1ao8A4 GLY 36 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 1ao8A4 GLY 36 HA3 -0.02 0.10 0.62 -0.51 4.01 4.20 1ao8A4 LYS 37 H -0.03 0.16 0.16 -0.55 8.42 8.16 1ao8A4 LYS 37 HA -0.01 0.04 0.58 -0.75 4.32 4.17 1ao8A4 LYS 37 HB2 -0.06 0.11 -0.38 -0.04 1.87 1.50 1ao8A4 LYS 37 HB3 -0.04 -0.07 -0.08 -0.04 1.79 1.56 1ao8A4 LYS 37 HG2 -0.02 -0.06 0.14 -0.04 1.46 1.48 1ao8A4 LYS 37 HG3 -0.04 0.10 -0.60 -0.04 1.46 0.88 1ao8A4 LYS 37 HD2 -0.04 0.03 -0.27 -0.04 1.69 1.37 1ao8A4 LYS 37 HD3 -0.02 -0.07 -0.17 -0.04 1.68 1.39 1ao8A4 LYS 37 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.83 1ao8A4 LYS 37 HE3 -0.03 0.07 -0.09 -0.04 2.99 2.90 1ao8A4 ILE 38 H -0.03 0.41 0.12 -0.55 8.25 8.20 1ao8A4 ILE 38 HA -0.03 0.07 0.90 -0.75 4.18 4.37 1ao8A4 ILE 38 HB -0.06 -0.02 0.35 -0.04 1.89 2.11 1ao8A4 ILE 38 HG12 0.06 -0.06 -0.11 -0.04 1.49 1.33 1ao8A4 ILE 38 HG13 -0.00 -0.04 -0.13 -0.04 1.21 1.01 1ao8A4 ILE 38 HG23 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1ao8A4 ILE 38 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.68 1ao8A4 MET 39 H -0.05 0.45 0.28 -0.55 8.47 8.60 1ao8A4 MET 39 HA -0.05 0.15 0.77 -0.75 4.52 4.64 1ao8A4 MET 39 HB2 -0.06 0.05 0.08 -0.04 2.15 2.18 1ao8A4 MET 39 HB3 -0.01 -0.02 0.23 -0.04 2.03 2.18 1ao8A4 MET 39 HG2 0.12 -0.11 -0.23 -0.04 2.63 2.37 1ao8A4 MET 39 HG3 0.01 0.07 -0.01 -0.04 2.56 2.59 1ao8A4 MET 39 HE3 -0.11 -0.03 -0.09 -0.04 2.10 1.83 1ao8A4 VAL 40 H -0.05 0.65 0.43 -0.55 8.24 8.72 1ao8A4 VAL 40 HA -0.06 0.17 1.02 -0.75 4.13 4.51 1ao8A4 VAL 40 HB -0.15 -0.06 0.32 -0.04 2.12 2.20 1ao8A4 VAL 40 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.88 1ao8A4 VAL 40 HG23 -0.23 0.05 -0.04 -0.04 0.95 0.69 1ao8A4 VAL 41 H -0.01 0.52 0.33 -0.55 8.24 8.54 1ao8A4 VAL 41 HA -0.00 0.28 1.01 -0.75 4.13 4.66 1ao8A4 VAL 41 HB 0.25 -0.12 -0.12 -0.04 2.12 2.09 1ao8A4 VAL 41 HG13 0.34 0.00 -0.35 -0.04 0.97 0.92 1ao8A4 VAL 41 HG23 0.30 0.01 -0.10 -0.04 0.95 1.12 1ao8A4 GLY 42 H -0.05 0.15 0.18 -0.55 8.43 8.16 1ao8A4 GLY 42 HA2 -0.08 0.27 0.83 -0.51 4.01 4.52 1ao8A4 GLY 42 HA3 -0.08 -0.14 0.56 -0.51 4.01 3.85 1ao8A4 ARG 43 H -0.09 0.23 0.22 -0.55 8.46 8.27 1ao8A4 ARG 43 HA -0.03 0.19 0.47 -0.75 4.34 4.21 1ao8A4 ARG 43 HB2 -0.10 -0.05 0.17 -0.04 1.90 1.87 1ao8A4 ARG 43 HB3 -0.08 0.09 -0.00 -0.04 1.80 1.77 1ao8A4 ARG 43 HG2 -0.39 0.08 -0.00 -0.04 1.67 1.32 1ao8A4 ARG 43 HG3 -0.29 -0.03 -0.00 -0.04 1.67 1.31 1ao8A4 ARG 43 HD2 -0.56 0.03 -0.02 -0.04 3.22 2.62 1ao8A4 ARG 43 HD3 -0.16 -0.04 0.01 -0.04 3.22 2.99 1ao8A4 ARG 44 H -0.06 -0.02 -0.07 -0.55 8.46 7.77 1ao8A4 ARG 44 HA -0.06 0.20 0.46 -0.75 4.34 4.20 1ao8A4 ARG 44 HB2 -0.07 -0.18 0.15 -0.04 1.90 1.76 1ao8A4 ARG 44 HB3 -0.07 0.10 0.01 -0.04 1.80 1.79 1ao8A4 ARG 44 HG2 -0.06 0.09 0.05 -0.04 1.67 1.71 1ao8A4 ARG 44 HG3 -0.05 -0.00 0.01 -0.04 1.67 1.59 1ao8A4 ARG 44 HD2 -0.05 -0.15 0.08 -0.04 3.22 3.06 1ao8A4 ARG 44 HD3 -0.05 0.04 0.04 -0.04 3.22 3.21 1ao8A4 THR 45 H -0.05 -0.09 -0.40 -0.55 8.28 7.19 1ao8A4 THR 45 HA -0.26 0.25 0.64 -0.75 4.39 4.28 1ao8A4 THR 45 HB 0.00 -0.04 -0.07 -0.04 4.32 4.17 1ao8A4 THR 45 HG23 -0.14 0.06 -0.11 -0.04 1.22 0.98 1ao8A4 TYR 46 H 0.10 0.34 -0.16 -0.55 8.29 8.01 1ao8A4 TYR 46 HA 0.38 0.07 0.34 -0.75 4.56 4.60 1ao8A4 TYR 46 HB2 0.05 0.14 -0.01 -0.04 3.06 3.20 1ao8A4 TYR 46 HB3 0.03 -0.03 0.02 -0.04 2.98 2.95 1ao8A4 TYR 46 HD2 0.21 -0.00 -0.12 -0.04 7.15 7.19 1ao8A4 TYR 46 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 1ao8A4 GLU 47 H 0.01 0.24 -0.34 -0.55 8.60 7.96 1ao8A4 GLU 47 HA -0.04 0.12 0.41 -0.75 4.29 4.02 1ao8A4 GLU 47 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 1ao8A4 GLU 47 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.89 1ao8A4 GLU 47 HG2 0.08 0.03 -0.01 -0.04 2.34 2.40 1ao8A4 GLU 47 HG3 0.09 -0.02 0.03 -0.04 2.34 2.40 1ao8A4 SER 48 H -0.28 0.01 -0.62 -0.55 8.46 7.02 1ao8A4 SER 48 HA -0.17 0.00 0.31 -0.75 4.49 3.88 1ao8A4 SER 48 HB2 -0.29 -0.08 0.08 -0.04 3.95 3.62 1ao8A4 SER 48 HB3 -0.30 0.06 0.17 -0.04 3.93 3.83 1ao8A4 PHE 49 H -0.52 0.15 -0.60 -0.55 8.34 6.81 1ao8A4 PHE 49 HA -0.08 0.00 0.35 -0.75 4.62 4.13 1ao8A4 PHE 49 HB2 -0.25 0.11 -0.14 -0.04 3.15 2.83 1ao8A4 PHE 49 HB3 -0.11 -0.03 -0.17 -0.04 3.06 2.71 1ao8A4 PHE 49 HD2 -0.17 0.02 -0.01 -0.04 7.28 7.08 1ao8A4 PHE 49 HE2 -0.04 -0.10 -0.18 -0.04 7.38 7.03 1ao8A4 PHE 49 HZ 0.10 -0.05 -0.13 -0.04 7.32 7.19 1ao8A4 PRO 50 HA 0.01 0.13 0.47 -0.51 4.44 4.54 1ao8A4 PRO 50 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 1ao8A4 PRO 50 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1ao8A4 PRO 50 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 1ao8A4 PRO 50 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1ao8A4 PRO 50 HD2 0.12 0.08 0.11 -0.04 3.68 3.96 1ao8A4 PRO 50 HD3 0.14 0.15 0.19 -0.04 3.65 4.08 1ao8A4 LYS 51 H 0.02 0.12 -0.03 -0.55 8.42 7.98 1ao8A4 LYS 51 HA -0.01 0.16 0.83 -0.75 4.32 4.55 1ao8A4 LYS 51 HB2 0.00 -0.08 0.02 -0.04 1.87 1.77 1ao8A4 LYS 51 HB3 -0.01 0.02 0.14 -0.04 1.79 1.91 1ao8A4 LYS 51 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1ao8A4 LYS 51 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 1ao8A4 LYS 51 HD2 -0.01 0.15 -0.48 -0.04 1.69 1.31 1ao8A4 LYS 51 HD3 -0.00 -0.02 -0.14 -0.04 1.68 1.48 1ao8A4 LYS 51 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1ao8A4 LYS 51 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.96 1ao8A4 ARG 52 H -0.04 0.21 -0.03 -0.55 8.46 8.04 1ao8A4 ARG 52 HA -0.13 0.03 0.57 -0.75 4.34 4.05 1ao8A4 ARG 52 HB2 -0.12 -0.02 -0.01 -0.04 1.90 1.70 1ao8A4 ARG 52 HB3 -0.59 -0.09 -0.06 -0.04 1.80 1.02 1ao8A4 ARG 52 HG2 -0.54 0.06 -0.10 -0.04 1.67 1.05 1ao8A4 ARG 52 HG3 -0.12 -0.13 -0.58 -0.04 1.67 0.81 1ao8A4 ARG 52 HD2 -0.16 -0.16 -0.09 -0.04 3.22 2.77 1ao8A4 ARG 52 HD3 -0.20 0.18 0.01 -0.04 3.22 3.17 1ao8A4 PRO 53 HA 0.06 0.00 0.26 -0.51 4.44 4.26 1ao8A4 PRO 53 HB2 0.07 0.16 -0.15 -0.04 2.28 2.32 1ao8A4 PRO 53 HB3 0.27 -0.08 -0.07 -0.04 2.02 2.09 1ao8A4 PRO 53 HG2 0.05 0.05 -0.14 -0.04 2.03 1.95 1ao8A4 PRO 53 HG3 0.11 -0.04 -0.18 -0.04 2.03 1.88 1ao8A4 PRO 53 HD2 0.04 0.05 0.10 -0.04 3.68 3.82 1ao8A4 PRO 53 HD3 0.08 0.19 0.35 -0.04 3.65 4.22 1ao8A4 LEU 54 H -0.04 0.03 0.05 -0.55 8.37 7.86 1ao8A4 LEU 54 HA -0.08 0.23 0.72 -0.75 4.35 4.47 1ao8A4 LEU 54 HB2 -0.16 -0.07 0.04 -0.04 1.64 1.41 1ao8A4 LEU 54 HB3 -0.11 0.10 -0.04 -0.04 1.64 1.54 1ao8A4 LEU 54 HG -0.45 -0.10 -0.10 -0.04 1.64 0.95 1ao8A4 LEU 54 HD13 -0.89 -0.01 -0.08 -0.04 0.93 -0.09 1ao8A4 LEU 54 HD23 -0.15 0.04 -0.04 -0.04 0.89 0.71 1ao8A4 PRO 55 HA -0.01 0.11 0.47 -0.51 4.44 4.50 1ao8A4 PRO 55 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 1ao8A4 PRO 55 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1ao8A4 PRO 55 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1ao8A4 PRO 55 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1ao8A4 PRO 55 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 1ao8A4 PRO 55 HD3 -0.03 0.36 0.29 -0.04 3.65 4.23 1ao8A4 GLU 56 H -0.00 0.11 0.16 -0.55 8.60 8.32 1ao8A4 GLU 56 HA -0.01 -0.02 0.35 -0.75 4.29 3.86 1ao8A4 GLU 56 HB2 -0.00 -0.08 -0.26 -0.04 2.09 1.70 1ao8A4 GLU 56 HB3 -0.01 0.15 0.19 -0.04 1.99 2.28 1ao8A4 GLU 56 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 1ao8A4 GLU 56 HG3 -0.01 -0.02 0.16 -0.04 2.34 2.43 1ao8A4 ARG 57 H -0.01 0.14 -0.18 -0.55 8.46 7.86 1ao8A4 ARG 57 HA -0.02 -0.09 0.46 -0.75 4.34 3.94 1ao8A4 ARG 57 HB2 -0.05 0.03 -0.03 -0.04 1.90 1.82 1ao8A4 ARG 57 HB3 -0.04 0.17 -0.18 -0.04 1.80 1.70 1ao8A4 ARG 57 HG2 -0.03 0.06 -0.72 -0.04 1.67 0.93 1ao8A4 ARG 57 HG3 -0.05 -0.04 -0.42 -0.04 1.67 1.13 1ao8A4 ARG 57 HD2 -0.08 -0.12 -0.19 -0.04 3.22 2.79 1ao8A4 ARG 57 HD3 -0.06 -0.02 -0.23 -0.04 3.22 2.87 1ao8A4 THR 58 H -0.02 0.37 0.28 -0.55 8.28 8.35 1ao8A4 THR 58 HA -0.02 0.12 0.90 -0.75 4.39 4.63 1ao8A4 THR 58 HB -0.02 -0.04 0.27 -0.04 4.32 4.49 1ao8A4 THR 58 HG23 -0.06 -0.00 -0.03 -0.04 1.22 1.08 1ao8A4 ASN 59 H -0.04 0.20 0.26 -0.55 8.53 8.40 1ao8A4 ASN 59 HA -0.02 0.24 0.92 -0.75 4.76 5.15 1ao8A4 ASN 59 HB2 0.00 -0.07 0.25 -0.04 2.88 3.02 1ao8A4 ASN 59 HB3 0.07 -0.05 0.04 -0.04 2.79 2.81 1ao8A4 ASN 59 HD21 -0.01 -0.05 0.10 -0.04 7.03 7.03 1ao8A4 ASN 59 HD22 -0.02 0.90 0.06 -0.04 7.74 8.64 1ao8A4 VAL 60 H -0.05 0.47 0.28 -0.55 8.24 8.39 1ao8A4 VAL 60 HA -0.16 0.30 1.07 -0.75 4.13 4.59 1ao8A4 VAL 60 HB -0.10 -0.03 0.23 -0.04 2.12 2.18 1ao8A4 VAL 60 HG13 -0.14 -0.01 -0.07 -0.04 0.97 0.71 1ao8A4 VAL 60 HG23 -0.16 0.06 -0.25 -0.04 0.95 0.55 1ao8A4 VAL 61 H -0.20 0.30 -0.00 -0.55 8.24 7.79 1ao8A4 VAL 61 HA -0.19 0.32 0.71 -0.75 4.13 4.22 1ao8A4 VAL 61 HB -0.24 -0.04 0.09 -0.04 2.12 1.89 1ao8A4 VAL 61 HG13 -0.34 -0.02 -0.20 -0.04 0.97 0.37 1ao8A4 VAL 61 HG23 -0.67 0.01 -0.13 -0.04 0.95 0.11 1ao8A4 LEU 62 H -0.12 0.40 0.30 -0.55 8.37 8.41 1ao8A4 LEU 62 HA -0.12 0.23 0.93 -0.75 4.35 4.63 1ao8A4 LEU 62 HB2 -0.04 0.10 -0.07 -0.04 1.64 1.58 1ao8A4 LEU 62 HB3 -0.06 -0.11 0.13 -0.04 1.64 1.55 1ao8A4 LEU 62 HG -0.05 0.02 -0.24 -0.04 1.64 1.33 1ao8A4 LEU 62 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 1ao8A4 LEU 62 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 1ao8A4 THR 63 H -0.06 0.45 0.17 -0.55 8.28 8.29 1ao8A4 THR 63 HA -0.03 0.11 0.78 -0.75 4.39 4.50 1ao8A4 THR 63 HB -0.16 -0.04 -0.10 -0.04 4.32 3.98 1ao8A4 THR 63 HG23 -0.08 0.03 -0.03 -0.04 1.22 1.10 1ao8A4 HIS 64 H 0.08 0.12 0.11 -0.55 8.41 8.17 1ao8A4 HIS 64 HA 0.02 0.27 0.84 -0.75 4.63 5.01 1ao8A4 HIS 64 HB2 -0.02 -0.02 0.01 -0.04 3.26 3.19 1ao8A4 HIS 64 HB3 -0.03 -0.01 0.13 -0.04 3.20 3.25 1ao8A4 HIS 64 HD2 -0.02 0.07 0.07 -0.04 6.97 7.05 1ao8A4 HIS 64 HE1 -0.02 0.01 0.04 -0.04 7.75 7.73 1ao8A4 GLN 65 H 0.07 0.13 -0.29 -0.55 8.47 7.84 1ao8A4 GLN 65 HA -0.12 0.19 0.94 -0.75 4.36 4.61 1ao8A4 GLN 65 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 1ao8A4 GLN 65 HB3 0.09 0.02 0.04 -0.04 2.02 2.14 1ao8A4 GLN 65 HG2 0.10 0.06 -0.11 -0.04 2.40 2.42 1ao8A4 GLN 65 HG3 -0.00 -0.14 0.04 -0.04 2.39 2.25 1ao8A4 GLN 65 HE21 -0.08 0.05 0.10 -0.04 6.97 7.00 1ao8A4 GLN 65 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1ao8A4 GLU 66 H -0.17 0.21 0.12 -0.55 8.60 8.21 1ao8A4 GLU 66 HA -0.36 0.21 0.58 -0.75 4.29 3.97 1ao8A4 GLU 66 HB2 -0.14 -0.01 0.07 -0.04 2.09 1.96 1ao8A4 GLU 66 HB3 -0.13 0.04 0.10 -0.04 1.99 1.96 1ao8A4 GLU 66 HG2 -0.37 0.05 -0.03 -0.04 2.34 1.95 1ao8A4 GLU 66 HG3 -0.37 -0.04 -0.14 -0.04 2.34 1.75 1ao8A4 ASP 67 H -0.00 -0.01 -0.26 -0.55 8.40 7.59 1ao8A4 ASP 67 HA 0.01 0.25 0.73 -0.75 4.63 4.86 1ao8A4 ASP 67 HB2 -0.01 -0.03 0.00 -0.04 2.71 2.63 1ao8A4 ASP 67 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1ao8A4 TYR 68 H 0.18 0.20 -0.56 -0.55 8.29 7.55 1ao8A4 TYR 68 HA 0.02 0.14 0.64 -0.75 4.56 4.60 1ao8A4 TYR 68 HB2 0.04 -0.11 -0.01 -0.04 3.06 2.94 1ao8A4 TYR 68 HB3 0.05 0.06 0.13 -0.04 2.98 3.18 1ao8A4 TYR 68 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.96 1ao8A4 TYR 68 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1ao8A4 GLN 69 H -0.18 0.29 0.01 -0.55 8.47 8.05 1ao8A4 GLN 69 HA -0.02 0.15 0.76 -0.75 4.36 4.50 1ao8A4 GLN 69 HB2 -0.07 0.01 0.12 -0.04 2.15 2.17 1ao8A4 GLN 69 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 1ao8A4 GLN 69 HG2 0.00 0.06 -0.13 -0.04 2.40 2.29 1ao8A4 GLN 69 HG3 -0.01 0.00 -0.19 -0.04 2.39 2.15 1ao8A4 GLN 69 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1ao8A4 GLN 69 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1ao8A4 ALA 70 H -0.03 0.25 0.05 -0.55 8.40 8.12 1ao8A4 ALA 70 HA -0.07 0.18 0.91 -0.75 4.34 4.60 1ao8A4 ALA 70 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 1ao8A4 GLN 71 H -0.01 0.17 0.09 -0.55 8.47 8.17 1ao8A4 GLN 71 HA -0.01 0.08 0.57 -0.75 4.36 4.25 1ao8A4 GLN 71 HB2 -0.00 0.02 0.14 -0.04 2.15 2.27 1ao8A4 GLN 71 HB3 0.00 0.03 0.03 -0.04 2.02 2.03 1ao8A4 GLN 71 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1ao8A4 GLN 71 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 1ao8A4 GLN 71 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 1ao8A4 GLN 71 HE22 -0.02 0.03 0.02 -0.04 7.69 7.67 1ao8A4 GLY 72 H 0.00 0.17 0.15 -0.55 8.43 8.20 1ao8A4 GLY 72 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1ao8A4 GLY 72 HA3 0.03 0.22 0.78 -0.51 4.01 4.53 1ao8A4 ALA 73 H 0.02 0.22 -0.53 -0.55 8.40 7.57 1ao8A4 ALA 73 HA -0.02 0.19 0.90 -0.75 4.34 4.65 1ao8A4 ALA 73 HB3 -0.02 -0.02 -0.09 -0.04 1.41 1.24 1ao8A4 VAL 74 H -0.11 0.59 0.23 -0.55 8.24 8.40 1ao8A4 VAL 74 HA -0.11 0.14 0.88 -0.75 4.13 4.29 1ao8A4 VAL 74 HB -0.21 0.06 0.37 -0.04 2.12 2.30 1ao8A4 VAL 74 HG13 -0.25 -0.01 -0.10 -0.04 0.97 0.56 1ao8A4 VAL 74 HG23 -0.18 0.02 -0.01 -0.04 0.95 0.74 1ao8A4 VAL 75 H -0.09 0.26 0.11 -0.55 8.24 7.96 1ao8A4 VAL 75 HA -0.19 0.06 0.71 -0.75 4.13 3.95 1ao8A4 VAL 75 HB -0.05 -0.01 0.23 -0.04 2.12 2.25 1ao8A4 VAL 75 HG13 -0.14 0.04 -0.01 -0.04 0.97 0.81 1ao8A4 VAL 75 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1ao8A4 VAL 76 H -0.26 0.52 0.37 -0.55 8.24 8.33 1ao8A4 VAL 76 HA -0.21 0.18 0.83 -0.75 4.13 4.17 1ao8A4 VAL 76 HB -0.09 -0.21 0.12 -0.04 2.12 1.90 1ao8A4 VAL 76 HG13 -0.15 0.06 -0.15 -0.04 0.97 0.69 1ao8A4 VAL 76 HG23 -0.13 0.02 -0.06 -0.04 0.95 0.73 1ao8A4 HIS 77 H -0.04 0.10 0.13 -0.55 8.41 8.06 1ao8A4 HIS 77 HA 0.01 0.21 0.68 -0.75 4.63 4.77 1ao8A4 HIS 77 HB2 0.01 -0.02 0.01 -0.04 3.26 3.22 1ao8A4 HIS 77 HB3 0.03 -0.03 0.19 -0.04 3.20 3.35 1ao8A4 HIS 77 HD2 0.01 0.17 0.10 -0.04 6.97 7.20 1ao8A4 HIS 77 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1ao8A4 ASP 78 H 0.02 0.18 0.05 -0.55 8.40 8.10 1ao8A4 ASP 78 HA 0.05 0.15 0.63 -0.75 4.63 4.71 1ao8A4 ASP 78 HB2 0.06 -0.02 -0.00 -0.04 2.71 2.70 1ao8A4 ASP 78 HB3 0.06 -0.16 0.05 -0.04 2.70 2.60 1ao8A4 VAL 79 H 0.03 0.26 0.14 -0.55 8.24 8.11 1ao8A4 VAL 79 HA 0.06 0.12 0.42 -0.75 4.13 3.97 1ao8A4 VAL 79 HB 0.06 -0.00 0.09 -0.04 2.12 2.23 1ao8A4 VAL 79 HG13 0.06 0.04 -0.04 -0.04 0.97 0.98 1ao8A4 VAL 79 HG23 -0.11 0.02 0.04 -0.04 0.95 0.87 1ao8A4 ALA 80 H 0.10 0.07 -0.14 -0.55 8.40 7.89 1ao8A4 ALA 80 HA 0.28 0.16 0.43 -0.75 4.34 4.45 1ao8A4 ALA 80 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 1ao8A4 ALA 81 H 0.09 0.04 -0.40 -0.55 8.40 7.58 1ao8A4 ALA 81 HA 0.09 0.10 0.44 -0.75 4.34 4.21 1ao8A4 ALA 81 HB3 0.04 0.02 0.08 -0.04 1.41 1.52 1ao8A4 VAL 82 H 0.06 0.34 -0.19 -0.55 8.24 7.91 1ao8A4 VAL 82 HA -0.03 0.05 0.39 -0.75 4.13 3.79 1ao8A4 VAL 82 HB -0.04 0.14 0.08 -0.04 2.12 2.27 1ao8A4 VAL 82 HG13 -0.19 0.01 -0.03 -0.04 0.97 0.72 1ao8A4 VAL 82 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 1ao8A4 PHE 83 H 0.18 0.23 -0.47 -0.55 8.34 7.73 1ao8A4 PHE 83 HA 0.06 0.13 0.55 -0.75 4.62 4.60 1ao8A4 PHE 83 HB2 0.09 0.04 0.16 -0.04 3.15 3.40 1ao8A4 PHE 83 HB3 0.06 -0.00 -0.01 -0.04 3.06 3.07 1ao8A4 PHE 83 HD2 0.10 0.02 0.00 -0.04 7.28 7.36 1ao8A4 PHE 83 HE2 0.19 0.01 -0.03 -0.04 7.38 7.52 1ao8A4 PHE 83 HZ 0.26 0.05 -0.02 -0.04 7.32 7.56 1ao8A4 ALA 84 H 0.19 0.35 -0.14 -0.55 8.40 8.25 1ao8A4 ALA 84 HA 0.12 0.04 0.43 -0.75 4.34 4.18 1ao8A4 ALA 84 HB3 0.11 0.01 0.11 -0.04 1.41 1.60 1ao8A4 TYR 85 H 0.18 0.41 -0.25 -0.55 8.29 8.08 1ao8A4 TYR 85 HA 0.03 0.02 0.39 -0.75 4.56 4.25 1ao8A4 TYR 85 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.03 1ao8A4 TYR 85 HB3 -0.11 0.11 0.04 -0.04 2.98 2.99 1ao8A4 TYR 85 HD2 -0.14 0.01 -0.10 -0.04 7.15 6.89 1ao8A4 TYR 85 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.58 1ao8A4 ALA 86 H 0.09 0.22 -0.33 -0.55 8.40 7.84 1ao8A4 ALA 86 HA -0.06 0.12 0.46 -0.75 4.34 4.10 1ao8A4 ALA 86 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1ao8A4 LYS 87 H 0.10 0.44 -0.21 -0.55 8.42 8.20 1ao8A4 LYS 87 HA 0.06 0.04 0.36 -0.75 4.32 4.02 1ao8A4 LYS 87 HB2 0.10 0.09 0.13 -0.04 1.87 2.15 1ao8A4 LYS 87 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 1ao8A4 LYS 87 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 1ao8A4 LYS 87 HG3 0.05 0.01 0.05 -0.04 1.46 1.52 1ao8A4 LYS 87 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1ao8A4 LYS 87 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1ao8A4 LYS 87 HE2 0.06 0.06 -0.01 -0.04 2.99 3.06 1ao8A4 LYS 87 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.89 1ao8A4 GLN 88 H 0.04 0.35 -0.39 -0.55 8.47 7.92 1ao8A4 GLN 88 HA -0.01 -0.01 0.47 -0.75 4.36 4.06 1ao8A4 GLN 88 HB2 0.07 0.13 0.14 -0.04 2.15 2.45 1ao8A4 GLN 88 HB3 -0.03 -0.08 -0.01 -0.04 2.02 1.86 1ao8A4 GLN 88 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 1ao8A4 GLN 88 HG3 0.05 -0.07 -0.00 -0.04 2.39 2.33 1ao8A4 GLN 88 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1ao8A4 GLN 88 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 1ao8A4 HIS 89 H 0.09 0.30 -0.39 -0.55 8.41 7.86 1ao8A4 HIS 89 HA -0.12 0.07 0.82 -0.75 4.63 4.65 1ao8A4 HIS 89 HB2 -0.21 0.11 0.21 -0.04 3.26 3.33 1ao8A4 HIS 89 HB3 -0.13 -0.12 -0.03 -0.04 3.20 2.88 1ao8A4 HIS 89 HD2 -0.49 -0.00 -0.06 -0.04 6.97 6.37 1ao8A4 HIS 89 HE1 -0.06 -0.06 -0.05 -0.04 7.75 7.54 1ao8A4 PRO 90 HA 0.01 0.19 0.49 -0.51 4.44 4.62 1ao8A4 PRO 90 HB2 -0.01 -0.03 -0.03 -0.04 2.28 2.18 1ao8A4 PRO 90 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1ao8A4 PRO 90 HG2 -0.04 -0.04 0.07 -0.04 2.03 1.98 1ao8A4 PRO 90 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 1ao8A4 PRO 90 HD2 -0.07 -0.06 0.23 -0.04 3.68 3.74 1ao8A4 PRO 90 HD3 -0.09 0.52 0.27 -0.04 3.65 4.31 1ao8A4 ASP 91 H -0.00 0.13 -0.11 -0.55 8.40 7.86 1ao8A4 ASP 91 HA 0.01 0.16 0.66 -0.75 4.63 4.71 1ao8A4 ASP 91 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 1ao8A4 ASP 91 HB3 0.00 0.01 0.18 -0.04 2.70 2.86 1ao8A4 GLN 92 H 0.03 0.32 -0.81 -0.55 8.47 7.46 1ao8A4 GLN 92 HA 0.01 0.16 0.73 -0.75 4.36 4.51 1ao8A4 GLN 92 HB2 0.06 -0.02 -0.07 -0.04 2.15 2.09 1ao8A4 GLN 92 HB3 0.01 0.01 -0.10 -0.04 2.02 1.90 1ao8A4 GLN 92 HG2 0.03 0.09 -0.13 -0.04 2.40 2.35 1ao8A4 GLN 92 HG3 0.07 -0.05 -0.50 -0.04 2.39 1.87 1ao8A4 GLN 92 HE21 0.04 0.05 -0.25 -0.04 6.97 6.77 1ao8A4 GLN 92 HE22 0.10 -0.07 -0.11 -0.04 7.69 7.57 1ao8A4 GLU 93 H 0.00 0.13 0.11 -0.55 8.60 8.30 1ao8A4 GLU 93 HA 0.02 0.21 0.70 -0.75 4.29 4.46 1ao8A4 GLU 93 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1ao8A4 GLU 93 HB3 0.03 0.06 0.14 -0.04 1.99 2.17 1ao8A4 GLU 93 HG2 0.03 0.06 -0.05 -0.04 2.34 2.33 1ao8A4 GLU 93 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.22 1ao8A4 LEU 94 H 0.01 0.31 0.19 -0.55 8.37 8.33 1ao8A4 LEU 94 HA -0.09 0.14 0.97 -0.75 4.35 4.62 1ao8A4 LEU 94 HB2 -0.09 0.01 0.08 -0.04 1.64 1.59 1ao8A4 LEU 94 HB3 -0.11 0.01 0.13 -0.04 1.64 1.63 1ao8A4 LEU 94 HG -0.33 0.02 0.00 -0.04 1.64 1.30 1ao8A4 LEU 94 HD13 -0.24 0.00 0.00 -0.04 0.93 0.65 1ao8A4 LEU 94 HD23 -0.81 -0.03 -0.06 -0.04 0.89 -0.05 1ao8A4 VAL 95 H -0.10 0.55 0.36 -0.55 8.24 8.49 1ao8A4 VAL 95 HA 0.01 0.11 1.08 -0.75 4.13 4.58 1ao8A4 VAL 95 HB -0.05 -0.01 0.11 -0.04 2.12 2.13 1ao8A4 VAL 95 HG13 0.01 0.07 -0.02 -0.04 0.97 0.99 1ao8A4 VAL 95 HG23 -0.03 -0.00 -0.30 -0.04 0.95 0.58 1ao8A4 ILE 96 H 0.03 0.54 0.24 -0.55 8.25 8.51 1ao8A4 ILE 96 HA -0.14 0.13 1.06 -0.75 4.18 4.48 1ao8A4 ILE 96 HB -0.32 -0.02 0.11 -0.04 1.89 1.61 1ao8A4 ILE 96 HG12 -0.17 -0.03 -0.17 -0.04 1.49 1.07 1ao8A4 ILE 96 HG13 -0.17 0.06 -0.07 -0.04 1.21 0.99 1ao8A4 ILE 96 HG23 -0.50 -0.02 -0.16 -0.04 0.93 0.20 1ao8A4 ILE 96 HD13 -0.55 0.04 -0.15 -0.04 0.88 0.18 1ao8A4 ALA 97 H -0.04 0.45 0.39 -0.55 8.40 8.65 1ao8A4 ALA 97 HA 0.40 0.40 1.02 -0.75 4.34 5.41 1ao8A4 ALA 97 HB3 0.37 0.01 0.06 -0.04 1.41 1.81 1ao8A4 GLY 98 H -0.33 0.24 0.33 -0.55 8.43 8.12 1ao8A4 GLY 98 HA2 -1.30 0.16 0.31 -0.51 4.01 2.67 1ao8A4 GLY 98 HA3 -0.15 0.12 0.69 -0.51 4.01 4.15 1ao8A4 GLY 99 H -0.16 -0.09 0.19 -0.55 8.43 7.82 1ao8A4 GLY 99 HA2 -0.08 0.32 0.37 -0.51 4.01 4.11 1ao8A4 GLY 99 HA3 -0.08 0.02 0.38 -0.51 4.01 3.82 1ao8A4 ALA 100 H 0.01 0.21 0.16 -0.55 8.40 8.24 1ao8A4 ALA 100 HA 0.29 0.17 0.47 -0.75 4.34 4.51 1ao8A4 ALA 100 HB3 0.05 0.06 0.11 -0.04 1.41 1.59 1ao8A4 GLN 101 H -0.05 0.02 -0.11 -0.55 8.47 7.78 1ao8A4 GLN 101 HA -0.04 0.15 0.37 -0.75 4.36 4.09 1ao8A4 GLN 101 HB2 -0.07 -0.14 0.09 -0.04 2.15 1.99 1ao8A4 GLN 101 HB3 -0.08 0.09 -0.03 -0.04 2.02 1.96 1ao8A4 GLN 101 HG2 -0.04 0.09 0.04 -0.04 2.40 2.44 1ao8A4 GLN 101 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.32 1ao8A4 GLN 101 HE21 -0.04 -0.04 0.03 -0.04 6.97 6.89 1ao8A4 GLN 101 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1ao8A4 ILE 102 H -0.17 0.00 -0.61 -0.55 8.25 6.92 1ao8A4 ILE 102 HA -0.16 0.12 0.46 -0.75 4.18 3.84 1ao8A4 ILE 102 HB -0.47 0.08 -0.31 -0.04 1.89 1.14 1ao8A4 ILE 102 HG12 -0.16 -0.33 -0.05 -0.04 1.49 0.90 1ao8A4 ILE 102 HG13 -0.15 0.19 0.06 -0.04 1.21 1.27 1ao8A4 ILE 102 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.77 1ao8A4 ILE 102 HD13 -0.09 0.05 -0.06 -0.04 0.88 0.74 1ao8A4 PHE 103 H -0.26 0.30 -0.16 -0.55 8.34 7.66 1ao8A4 PHE 103 HA -0.13 0.10 0.27 -0.75 4.62 4.10 1ao8A4 PHE 103 HB2 -0.06 0.00 0.13 -0.04 3.15 3.18 1ao8A4 PHE 103 HB3 0.11 0.05 -0.09 -0.04 3.06 3.09 1ao8A4 PHE 103 HD2 -0.80 -0.05 -0.13 -0.04 7.28 6.26 1ao8A4 PHE 103 HE2 -0.28 0.07 -0.17 -0.04 7.38 6.96 1ao8A4 PHE 103 HZ 0.07 0.38 -0.42 -0.04 7.32 7.31 1ao8A4 THR 104 H 0.08 0.41 -0.29 -0.55 8.28 7.93 1ao8A4 THR 104 HA 0.07 0.06 0.32 -0.75 4.39 4.08 1ao8A4 THR 104 HB -0.03 0.04 -0.03 -0.04 4.32 4.26 1ao8A4 THR 104 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.16 1ao8A4 ALA 105 H -0.10 0.19 -0.56 -0.55 8.40 7.39 1ao8A4 ALA 105 HA -0.18 0.01 0.42 -0.75 4.34 3.83 1ao8A4 ALA 105 HB3 -0.54 0.03 0.08 -0.04 1.41 0.94 1ao8A4 PHE 106 H -0.02 0.39 -0.28 -0.55 8.34 7.88 1ao8A4 PHE 106 HA 0.20 0.12 0.68 -0.75 4.62 4.86 1ao8A4 PHE 106 HB2 0.19 0.01 0.07 -0.04 3.15 3.37 1ao8A4 PHE 106 HB3 0.28 0.12 0.13 -0.04 3.06 3.54 1ao8A4 PHE 106 HD2 0.06 0.05 -0.07 -0.04 7.28 7.28 1ao8A4 PHE 106 HE2 -0.27 -0.03 -0.06 -0.04 7.38 6.98 1ao8A4 PHE 106 HZ -0.20 -0.06 -0.04 -0.04 7.32 6.97 1ao8A4 LYS 107 H 0.13 0.31 -0.71 -0.55 8.42 7.60 1ao8A4 LYS 107 HA 0.10 0.11 0.50 -0.75 4.32 4.28 1ao8A4 LYS 107 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 1ao8A4 LYS 107 HB3 0.03 -0.01 0.02 -0.04 1.79 1.80 1ao8A4 LYS 107 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.26 1ao8A4 LYS 107 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.33 1ao8A4 LYS 107 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1ao8A4 LYS 107 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1ao8A4 LYS 107 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1ao8A4 LYS 107 HE3 -0.11 0.05 -0.03 -0.04 2.99 2.85 1ao8A4 ASP 108 H 0.10 0.16 -0.17 -0.55 8.40 7.94 1ao8A4 ASP 108 HA 0.03 0.17 0.68 -0.75 4.63 4.76 1ao8A4 ASP 108 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 1ao8A4 ASP 108 HB3 0.03 -0.00 0.20 -0.04 2.70 2.88 1ao8A4 ASP 109 H 0.15 0.27 -0.98 -0.55 8.40 7.29 1ao8A4 ASP 109 HA 0.12 0.08 0.47 -0.75 4.63 4.55 1ao8A4 ASP 109 HB2 0.42 -0.10 -0.13 -0.04 2.71 2.86 1ao8A4 ASP 109 HB3 0.37 0.01 0.09 -0.04 2.70 3.13 1ao8A4 VAL 110 H 0.09 0.24 0.02 -0.55 8.24 8.03 1ao8A4 VAL 110 HA 0.17 0.15 0.51 -0.75 4.13 4.20 1ao8A4 VAL 110 HB 0.12 0.21 -0.22 -0.04 2.12 2.19 1ao8A4 VAL 110 HG13 -0.35 -0.02 -0.14 -0.04 0.97 0.42 1ao8A4 VAL 110 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.64 1ao8A4 ASP 111 H 0.15 0.29 0.17 -0.55 8.40 8.46 1ao8A4 ASP 111 HA 0.22 0.15 0.95 -0.75 4.63 5.20 1ao8A4 ASP 111 HB2 0.13 0.06 0.21 -0.04 2.71 3.06 1ao8A4 ASP 111 HB3 0.13 -0.06 0.09 -0.04 2.70 2.82 1ao8A4 THR 112 H 0.17 0.21 0.31 -0.55 8.28 8.43 1ao8A4 THR 112 HA 0.24 0.28 0.84 -0.75 4.39 5.00 1ao8A4 THR 112 HB 0.19 -0.01 0.24 -0.04 4.32 4.70 1ao8A4 THR 112 HG23 0.17 0.01 0.00 -0.04 1.22 1.37 1ao8A4 LEU 113 H 0.32 0.49 0.19 -0.55 8.37 8.82 1ao8A4 LEU 113 HA 0.42 0.10 0.94 -0.75 4.35 5.06 1ao8A4 LEU 113 HB2 0.27 -0.07 0.13 -0.04 1.64 1.92 1ao8A4 LEU 113 HB3 0.40 -0.00 -0.06 -0.04 1.64 1.94 1ao8A4 LEU 113 HG -0.05 0.06 -0.44 -0.04 1.64 1.17 1ao8A4 LEU 113 HD13 -1.20 -0.01 -0.13 -0.04 0.93 -0.45 1ao8A4 LEU 113 HD23 -0.39 -0.00 -0.17 -0.04 0.89 0.29 1ao8A4 LEU 114 H 0.46 0.76 0.27 -0.55 8.37 9.31 1ao8A4 LEU 114 HA 0.18 0.25 0.98 -0.75 4.35 5.01 1ao8A4 LEU 114 HB2 0.26 0.12 0.31 -0.04 1.64 2.29 1ao8A4 LEU 114 HB3 0.19 -0.09 0.06 -0.04 1.64 1.77 1ao8A4 LEU 114 HG 0.25 -0.09 -0.17 -0.04 1.64 1.59 1ao8A4 LEU 114 HD13 0.20 0.02 -0.06 -0.04 0.93 1.05 1ao8A4 LEU 114 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.02 1ao8A4 VAL 115 H -0.06 0.49 0.41 -0.55 8.24 8.53 1ao8A4 VAL 115 HA -0.92 0.30 0.87 -0.75 4.13 3.62 1ao8A4 VAL 115 HB -2.04 0.04 -0.27 -0.04 2.12 -0.19 1ao8A4 VAL 115 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.84 1ao8A4 VAL 115 HG23 -0.77 0.02 -0.12 -0.04 0.95 0.03 1ao8A4 THR 116 H -0.37 0.38 0.36 -0.55 8.28 8.11 1ao8A4 THR 116 HA -0.22 0.20 0.91 -0.75 4.39 4.53 1ao8A4 THR 116 HB -0.14 -0.09 0.19 -0.04 4.32 4.24 1ao8A4 THR 116 HG23 -0.41 -0.01 -0.22 -0.04 1.22 0.54 1ao8A4 ARG 117 H -0.18 0.64 0.26 -0.55 8.46 8.62 1ao8A4 ARG 117 HA -0.14 0.16 0.70 -0.75 4.34 4.30 1ao8A4 ARG 117 HB2 -0.12 -0.00 0.20 -0.04 1.90 1.94 1ao8A4 ARG 117 HB3 -0.10 0.04 -0.01 -0.04 1.80 1.68 1ao8A4 ARG 117 HG2 -0.11 0.00 -0.13 -0.04 1.67 1.39 1ao8A4 ARG 117 HG3 -0.08 0.05 -0.04 -0.04 1.67 1.56 1ao8A4 ARG 117 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.13 1ao8A4 ARG 117 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 1ao8A4 LEU 118 H -0.18 0.35 0.41 -0.55 8.37 8.40 1ao8A4 LEU 118 HA -0.17 0.23 0.84 -0.75 4.35 4.50 1ao8A4 LEU 118 HB2 -0.40 -0.03 0.12 -0.04 1.64 1.29 1ao8A4 LEU 118 HB3 -0.20 0.02 0.08 -0.04 1.64 1.50 1ao8A4 LEU 118 HG -0.32 0.14 -0.04 -0.04 1.64 1.38 1ao8A4 LEU 118 HD13 -0.52 -0.03 -0.21 -0.04 0.93 0.13 1ao8A4 LEU 118 HD23 -1.20 -0.02 -0.09 -0.04 0.89 -0.46 1ao8A4 ALA 119 H -0.08 0.40 0.26 -0.55 8.40 8.43 1ao8A4 ALA 119 HA -0.07 0.14 0.85 -0.75 4.34 4.51 1ao8A4 ALA 119 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1ao8A4 GLY 120 H -0.03 0.29 0.31 -0.55 8.43 8.46 1ao8A4 GLY 120 HA2 -0.17 0.00 0.53 -0.51 4.01 3.86 1ao8A4 GLY 120 HA3 -0.18 -0.01 0.43 -0.51 4.01 3.74 1ao8A4 SER 121 H -0.34 0.07 0.21 -0.55 8.46 7.85 1ao8A4 SER 121 HA -0.13 0.02 0.61 -0.75 4.49 4.23 1ao8A4 SER 121 HB2 -0.09 0.03 0.06 -0.04 3.95 3.91 1ao8A4 SER 121 HB3 -0.11 0.05 0.10 -0.04 3.93 3.93 1ao8A4 PHE 122 H 0.12 0.16 0.21 -0.55 8.34 8.27 1ao8A4 PHE 122 HA 0.13 0.16 0.63 -0.75 4.62 4.78 1ao8A4 PHE 122 HB2 0.42 -0.08 -0.11 -0.04 3.15 3.34 1ao8A4 PHE 122 HB3 0.31 0.02 0.00 -0.04 3.06 3.35 1ao8A4 PHE 122 HD2 0.12 -0.05 -0.15 -0.04 7.28 7.17 1ao8A4 PHE 122 HE2 -0.06 0.02 -0.09 -0.04 7.38 7.21 1ao8A4 PHE 122 HZ -0.01 -0.05 -0.16 -0.04 7.32 7.05 1ao8A4 GLU 123 H 0.28 0.22 0.15 -0.55 8.60 8.70 1ao8A4 GLU 123 HA 0.12 0.20 0.94 -0.75 4.29 4.79 1ao8A4 GLU 123 HB2 0.08 0.01 -0.08 -0.04 2.09 2.06 1ao8A4 GLU 123 HB3 0.09 -0.00 0.05 -0.04 1.99 2.09 1ao8A4 GLU 123 HG2 0.05 -0.01 -0.04 -0.04 2.34 2.30 1ao8A4 GLU 123 HG3 0.06 0.03 -0.02 -0.04 2.34 2.36 1ao8A4 GLY 124 H 0.07 0.33 0.20 -0.55 8.43 8.48 1ao8A4 GLY 124 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 1ao8A4 GLY 124 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 1ao8A4 ASP 125 H -0.04 -0.00 0.29 -0.55 8.40 8.11 1ao8A4 ASP 125 HA 0.01 0.25 0.88 -0.75 4.63 5.02 1ao8A4 ASP 125 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1ao8A4 ASP 125 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 1ao8A4 THR 126 H -0.04 -0.03 0.14 -0.55 8.28 7.80 1ao8A4 THR 126 HA -0.00 0.05 0.48 -0.75 4.39 4.16 1ao8A4 THR 126 HB -0.04 0.01 -0.18 -0.04 4.32 4.07 1ao8A4 THR 126 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.09 1ao8A4 LYS 127 H 0.03 0.17 0.22 -0.55 8.42 8.28 1ao8A4 LYS 127 HA 0.10 0.09 0.88 -0.75 4.32 4.64 1ao8A4 LYS 127 HB2 0.04 -0.08 -0.01 -0.04 1.87 1.79 1ao8A4 LYS 127 HB3 0.07 0.17 0.08 -0.04 1.79 2.07 1ao8A4 LYS 127 HG2 0.08 0.08 -0.19 -0.04 1.46 1.40 1ao8A4 LYS 127 HG3 0.05 -0.09 -0.92 -0.04 1.46 0.46 1ao8A4 LYS 127 HD2 0.04 -0.03 -0.12 -0.04 1.69 1.54 1ao8A4 LYS 127 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.56 1ao8A4 LYS 127 HE2 0.06 0.12 -0.03 -0.04 2.99 3.11 1ao8A4 LYS 127 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.87 1ao8A4 MET 128 H 0.12 0.31 0.05 -0.55 8.47 8.39 1ao8A4 MET 128 HA -0.05 -0.03 0.51 -0.75 4.52 4.19 1ao8A4 MET 128 HB2 0.19 -0.04 -0.07 -0.04 2.15 2.19 1ao8A4 MET 128 HB3 0.12 0.07 -0.04 -0.04 2.03 2.15 1ao8A4 MET 128 HG2 -0.50 0.02 -0.10 -0.04 2.63 2.01 1ao8A4 MET 128 HG3 -0.40 0.09 -0.03 -0.04 2.56 2.17 1ao8A4 MET 128 HE3 -1.25 0.00 -0.07 -0.04 2.10 0.75 1ao8A4 ILE 129 H -0.15 0.00 0.10 -0.55 8.25 7.65 1ao8A4 ILE 129 HA -0.03 0.08 0.38 -0.75 4.18 3.85 1ao8A4 ILE 129 HB -0.07 0.11 0.02 -0.04 1.89 1.91 1ao8A4 ILE 129 HG12 -0.16 -0.09 -0.01 -0.04 1.49 1.19 1ao8A4 ILE 129 HG13 -0.23 -0.01 -0.26 -0.04 1.21 0.67 1ao8A4 ILE 129 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 1ao8A4 ILE 129 HD13 -0.08 0.03 -0.18 -0.04 0.88 0.60 1ao8A4 PRO 130 HA -0.01 0.08 0.50 -0.51 4.44 4.50 1ao8A4 PRO 130 HB2 -0.04 0.02 0.01 -0.04 2.28 2.24 1ao8A4 PRO 130 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1ao8A4 PRO 130 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 1ao8A4 PRO 130 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1ao8A4 PRO 130 HD2 -0.05 0.07 0.17 -0.04 3.68 3.82 1ao8A4 PRO 130 HD3 -0.02 0.10 0.20 -0.04 3.65 3.88 1ao8A4 LEU 131 H -0.16 0.15 0.13 -0.55 8.37 7.94 1ao8A4 LEU 131 HA -0.30 0.21 0.80 -0.75 4.35 4.31 1ao8A4 LEU 131 HB2 -0.94 0.00 -0.10 -0.04 1.64 0.55 1ao8A4 LEU 131 HB3 -0.73 -0.02 0.04 -0.04 1.64 0.89 1ao8A4 LEU 131 HG -0.34 -0.02 -0.65 -0.04 1.64 0.59 1ao8A4 LEU 131 HD13 -0.63 -0.01 -0.15 -0.04 0.93 0.10 1ao8A4 LEU 131 HD23 -0.39 0.02 -0.13 -0.04 0.89 0.35 1ao8A4 ASN 132 H -0.43 0.21 0.08 -0.55 8.53 7.85 1ao8A4 ASN 132 HA -0.17 0.12 0.84 -0.75 4.76 4.81 1ao8A4 ASN 132 HB2 -0.07 0.06 0.02 -0.04 2.88 2.85 1ao8A4 ASN 132 HB3 0.02 0.06 0.09 -0.04 2.79 2.92 1ao8A4 ASN 132 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 1ao8A4 ASN 132 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1ao8A4 TRP 133 H 0.05 0.14 0.16 -0.55 7.97 7.78 1ao8A4 TRP 133 HA -0.10 0.25 0.73 -0.75 4.62 4.74 1ao8A4 TRP 133 HB2 -0.10 -0.03 0.06 -0.04 3.23 3.13 1ao8A4 TRP 133 HB3 -0.30 0.07 0.02 -0.04 3.23 2.98 1ao8A4 TRP 133 HD1 -0.12 0.00 -0.02 -0.04 7.22 7.04 1ao8A4 TRP 133 HE1 -0.13 0.01 -0.09 -0.04 10.20 9.95 1ao8A4 TRP 133 HE3 -1.54 0.02 -0.05 -0.04 7.59 5.98 1ao8A4 TRP 133 HZ2 -0.02 0.01 -0.12 -0.04 7.44 7.26 1ao8A4 TRP 133 HZ3 -1.61 0.01 -0.10 -0.04 7.13 5.39 1ao8A4 TRP 133 HH2 -0.02 0.01 -0.15 -0.04 7.19 7.00 1ao8A4 ASP 134 H 0.19 -0.00 0.09 -0.55 8.40 8.13 1ao8A4 ASP 134 HA 0.20 0.13 0.42 -0.75 4.63 4.62 1ao8A4 ASP 134 HB2 0.09 -0.05 0.09 -0.04 2.71 2.80 1ao8A4 ASP 134 HB3 0.09 0.05 0.04 -0.04 2.70 2.83 1ao8A4 ASP 135 H 0.19 0.00 -0.64 -0.55 8.40 7.41 1ao8A4 ASP 135 HA -0.03 0.16 0.68 -0.75 4.63 4.68 1ao8A4 ASP 135 HB2 -0.01 -0.05 -0.01 -0.04 2.71 2.60 1ao8A4 ASP 135 HB3 -0.06 0.07 0.03 -0.04 2.70 2.69 1ao8A4 PHE 136 H 0.32 0.45 -0.64 -0.55 8.34 7.91 1ao8A4 PHE 136 HA 0.20 0.21 0.79 -0.75 4.62 5.06 1ao8A4 PHE 136 HB2 0.26 -0.02 0.04 -0.04 3.15 3.39 1ao8A4 PHE 136 HB3 0.52 -0.07 -0.04 -0.04 3.06 3.43 1ao8A4 PHE 136 HD2 0.04 -0.11 -0.44 -0.04 7.28 6.73 1ao8A4 PHE 136 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.22 1ao8A4 PHE 136 HZ -0.11 0.01 -0.01 -0.04 7.32 7.16 1ao8A4 THR 137 H 0.28 0.45 0.22 -0.55 8.28 8.68 1ao8A4 THR 137 HA 0.26 0.16 0.86 -0.75 4.39 4.92 1ao8A4 THR 137 HB 0.07 0.02 -0.06 -0.04 4.32 4.31 1ao8A4 THR 137 HG23 0.03 0.02 0.02 -0.04 1.22 1.26 1ao8A4 LYS 138 H -0.19 0.13 0.13 -0.55 8.42 7.94 1ao8A4 LYS 138 HA -0.69 0.12 0.68 -0.75 4.32 3.67 1ao8A4 LYS 138 HB2 -1.04 -0.03 0.08 -0.04 1.87 0.84 1ao8A4 LYS 138 HB3 -0.42 0.00 0.08 -0.04 1.79 1.41 1ao8A4 LYS 138 HG2 -0.49 0.09 -0.18 -0.04 1.46 0.84 1ao8A4 LYS 138 HG3 -1.26 -0.01 -0.07 -0.04 1.46 0.09 1ao8A4 LYS 138 HD2 -0.49 -0.01 -0.03 -0.04 1.69 1.11 1ao8A4 LYS 138 HD3 -1.23 -0.02 -0.05 -0.04 1.68 0.34 1ao8A4 LYS 138 HE2 -0.33 -0.02 -0.04 -0.04 2.99 2.56 1ao8A4 LYS 138 HE3 -0.25 0.02 -0.10 -0.04 2.99 2.62 1ao8A4 VAL 139 H -0.15 0.51 0.35 -0.55 8.24 8.40 1ao8A4 VAL 139 HA -0.06 0.08 0.61 -0.75 4.13 4.00 1ao8A4 VAL 139 HB -0.01 -0.01 0.19 -0.04 2.12 2.24 1ao8A4 VAL 139 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1ao8A4 VAL 139 HG23 0.03 0.02 -0.04 -0.04 0.95 0.93 1ao8A4 SER 140 H -0.09 0.23 0.24 -0.55 8.46 8.30 1ao8A4 SER 140 HA -0.06 0.23 0.85 -0.75 4.49 4.75 1ao8A4 SER 140 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 1ao8A4 SER 140 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.83 1ao8A4 SER 141 H -0.05 0.15 -0.01 -0.55 8.46 8.01 1ao8A4 SER 141 HA -0.06 0.23 0.64 -0.75 4.49 4.55 1ao8A4 SER 141 HB2 -0.16 0.08 -0.06 -0.04 3.95 3.76 1ao8A4 SER 141 HB3 -0.10 -0.05 -0.02 -0.04 3.93 3.71 1ao8A4 ARG 142 H 0.01 0.19 0.11 -0.55 8.46 8.22 1ao8A4 ARG 142 HA -0.00 0.09 0.70 -0.75 4.34 4.37 1ao8A4 ARG 142 HB2 0.03 -0.01 0.09 -0.04 1.90 1.96 1ao8A4 ARG 142 HB3 0.15 -0.07 0.08 -0.04 1.80 1.92 1ao8A4 ARG 142 HG2 0.07 -0.01 -0.06 -0.04 1.67 1.62 1ao8A4 ARG 142 HG3 0.02 0.04 0.07 -0.04 1.67 1.76 1ao8A4 ARG 142 HD2 0.02 0.02 0.02 -0.04 3.22 3.23 1ao8A4 ARG 142 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1ao8A4 THR 143 H -0.03 0.16 0.23 -0.55 8.28 8.08 1ao8A4 THR 143 HA -0.15 0.12 0.94 -0.75 4.39 4.55 1ao8A4 THR 143 HB -0.07 -0.04 0.13 -0.04 4.32 4.30 1ao8A4 THR 143 HG23 -0.11 0.03 -0.01 -0.04 1.22 1.08 1ao8A4 VAL 144 H -0.36 0.61 0.46 -0.55 8.24 8.40 1ao8A4 VAL 144 HA -0.13 0.15 0.91 -0.75 4.13 4.31 1ao8A4 VAL 144 HB -1.23 -0.01 -0.02 -0.04 2.12 0.83 1ao8A4 VAL 144 HG13 0.07 0.01 0.02 -0.04 0.97 1.04 1ao8A4 VAL 144 HG23 0.10 0.03 -0.29 -0.04 0.95 0.75 1ao8A4 GLU 145 H -0.07 0.23 0.22 -0.55 8.60 8.43 1ao8A4 GLU 145 HA -0.07 0.04 0.87 -0.75 4.29 4.37 1ao8A4 GLU 145 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 1ao8A4 GLU 145 HB3 -0.06 0.05 -0.11 -0.04 1.99 1.82 1ao8A4 GLU 145 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 1ao8A4 GLU 145 HG3 -0.03 -0.09 0.08 -0.04 2.34 2.26 1ao8A4 ASP 146 H 0.03 0.18 0.05 -0.55 8.40 8.12 1ao8A4 ASP 146 HA 0.07 0.23 0.87 -0.75 4.63 5.04 1ao8A4 ASP 146 HB2 0.09 0.10 -0.16 -0.04 2.71 2.71 1ao8A4 ASP 146 HB3 0.05 -0.15 0.07 -0.04 2.70 2.64 1ao8A4 THR 147 H 0.05 0.11 0.16 -0.55 8.28 8.05 1ao8A4 THR 147 HA 0.03 0.11 0.42 -0.75 4.39 4.20 1ao8A4 THR 147 HB 0.03 0.04 0.08 -0.04 4.32 4.42 1ao8A4 THR 147 HG23 0.04 0.01 0.08 -0.04 1.22 1.30 1ao8A4 ASN 148 H 0.04 -0.06 -0.20 -0.55 8.53 7.77 1ao8A4 ASN 148 HA 0.02 0.30 0.87 -0.75 4.76 5.20 1ao8A4 ASN 148 HB2 0.05 -0.11 0.06 -0.04 2.88 2.84 1ao8A4 ASN 148 HB3 0.03 -0.04 0.15 -0.04 2.79 2.89 1ao8A4 ASN 148 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 1ao8A4 ASN 148 HD22 0.03 0.05 -0.00 -0.04 7.74 7.77 1ao8A4 PRO 149 HA -0.01 0.18 0.52 -0.51 4.44 4.62 1ao8A4 PRO 149 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.24 1ao8A4 PRO 149 HB3 -0.02 0.10 0.09 -0.04 2.02 2.15 1ao8A4 PRO 149 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 1ao8A4 PRO 149 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1ao8A4 PRO 149 HD2 0.01 -0.01 0.26 -0.04 3.68 3.89 1ao8A4 PRO 149 HD3 0.01 0.24 0.27 -0.04 3.65 4.12 1ao8A4 ALA 150 H 0.01 0.16 0.03 -0.55 8.40 8.04 1ao8A4 ALA 150 HA -0.03 0.11 0.53 -0.75 4.34 4.20 1ao8A4 ALA 150 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1ao8A4 LEU 151 H 0.04 -0.00 -0.38 -0.55 8.37 7.49 1ao8A4 LEU 151 HA 0.02 0.11 0.42 -0.75 4.35 4.14 1ao8A4 LEU 151 HB2 0.05 -0.05 0.01 -0.04 1.64 1.62 1ao8A4 LEU 151 HB3 0.04 -0.00 0.06 -0.04 1.64 1.69 1ao8A4 LEU 151 HG 0.11 -0.06 -0.03 -0.04 1.64 1.61 1ao8A4 LEU 151 HD13 0.08 -0.01 0.06 -0.04 0.93 1.02 1ao8A4 LEU 151 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 1ao8A4 THR 152 H 0.01 0.09 -0.70 -0.55 8.28 7.13 1ao8A4 THR 152 HA 0.03 -0.10 0.47 -0.75 4.39 4.03 1ao8A4 THR 152 HB -0.05 -0.00 0.11 -0.04 4.32 4.34 1ao8A4 THR 152 HG23 -0.10 0.03 0.15 -0.04 1.22 1.27 1ao8A4 HIS 153 H -0.33 0.39 0.25 -0.55 8.41 8.18 1ao8A4 HIS 153 HA -0.23 0.30 0.81 -0.75 4.63 4.76 1ao8A4 HIS 153 HB2 -0.42 -0.06 -0.13 -0.04 3.26 2.62 1ao8A4 HIS 153 HB3 -0.29 0.05 -0.23 -0.04 3.20 2.69 1ao8A4 HIS 153 HD2 -1.04 0.00 -0.24 -0.04 6.97 5.66 1ao8A4 HIS 153 HE1 -0.02 -0.00 -0.21 -0.04 7.75 7.47 1ao8A4 THR 154 H -0.24 0.38 0.15 -0.55 8.28 8.02 1ao8A4 THR 154 HA -0.33 0.09 1.02 -0.75 4.39 4.41 1ao8A4 THR 154 HB -0.14 -0.04 0.13 -0.04 4.32 4.22 1ao8A4 THR 154 HG23 -0.11 0.04 -0.16 -0.04 1.22 0.95 1ao8A4 TYR 155 H -0.24 0.35 0.23 -0.55 8.29 8.08 1ao8A4 TYR 155 HA -0.15 0.08 0.62 -0.75 4.56 4.35 1ao8A4 TYR 155 HB2 -0.23 -0.09 0.17 -0.04 3.06 2.87 1ao8A4 TYR 155 HB3 -0.36 0.05 0.00 -0.04 2.98 2.63 1ao8A4 TYR 155 HD2 -0.26 0.05 -0.06 -0.04 7.15 6.85 1ao8A4 TYR 155 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 1ao8A4 GLU 156 H 0.02 0.54 0.45 -0.55 8.60 9.06 1ao8A4 GLU 156 HA -0.05 0.17 1.03 -0.75 4.29 4.69 1ao8A4 GLU 156 HB2 0.25 0.00 0.19 -0.04 2.09 2.49 1ao8A4 GLU 156 HB3 0.21 -0.01 0.03 -0.04 1.99 2.17 1ao8A4 GLU 156 HG2 -0.03 0.07 -0.49 -0.04 2.34 1.85 1ao8A4 GLU 156 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.27 1ao8A4 VAL 157 H -0.12 0.49 0.20 -0.55 8.24 8.26 1ao8A4 VAL 157 HA 0.19 0.25 1.01 -0.75 4.13 4.82 1ao8A4 VAL 157 HB 0.00 -0.18 0.26 -0.04 2.12 2.16 1ao8A4 VAL 157 HG13 0.12 0.03 -0.07 -0.04 0.97 1.01 1ao8A4 VAL 157 HG23 0.08 0.02 -0.22 -0.04 0.95 0.79 1ao8A4 TRP 158 H 0.58 0.55 0.21 -0.55 7.97 8.76 1ao8A4 TRP 158 HA 0.19 0.19 0.81 -0.75 4.62 5.07 1ao8A4 TRP 158 HB2 0.26 -0.00 0.11 -0.04 3.23 3.56 1ao8A4 TRP 158 HB3 0.37 0.02 -0.00 -0.04 3.23 3.57 1ao8A4 TRP 158 HD1 0.19 0.22 -0.08 -0.04 7.22 7.51 1ao8A4 TRP 158 HE1 -0.08 -0.02 -0.09 -0.04 10.20 9.97 1ao8A4 TRP 158 HE3 0.39 0.07 -0.45 -0.04 7.59 7.57 1ao8A4 TRP 158 HZ2 -0.25 -0.02 -0.07 -0.04 7.44 7.07 1ao8A4 TRP 158 HZ3 0.21 0.13 0.02 -0.04 7.13 7.45 1ao8A4 TRP 158 HH2 -0.06 -0.03 -0.04 -0.04 7.19 7.02 1ao8A4 GLN 159 H 0.49 0.43 0.34 -0.55 8.47 9.17 1ao8A4 GLN 159 HA 0.35 0.24 0.82 -0.75 4.36 5.01 1ao8A4 GLN 159 HB2 0.15 -0.02 0.01 -0.04 2.15 2.25 1ao8A4 GLN 159 HB3 0.13 0.06 0.04 -0.04 2.02 2.22 1ao8A4 GLN 159 HG2 0.19 0.11 0.06 -0.04 2.40 2.73 1ao8A4 GLN 159 HG3 0.13 -0.05 -0.34 -0.04 2.39 2.09 1ao8A4 GLN 159 HE21 0.12 -0.01 0.00 -0.04 6.97 7.03 1ao8A4 GLN 159 HE22 0.08 -0.01 -0.00 -0.04 7.69 7.71 1ao8A4 LYS 160 H 0.18 0.13 0.18 -0.55 8.42 8.35 1ao8A4 LYS 160 HA -0.74 0.20 0.63 -0.75 4.32 3.65 1ao8A4 LYS 160 HB2 0.02 0.05 0.24 -0.04 1.87 2.13 1ao8A4 LYS 160 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.67 1ao8A4 LYS 160 HG2 -0.22 -0.15 -0.01 -0.04 1.46 1.04 1ao8A4 LYS 160 HG3 -0.70 0.13 0.19 -0.04 1.46 1.04 1ao8A4 LYS 160 HD2 -0.10 -0.00 0.07 -0.04 1.69 1.61 1ao8A4 LYS 160 HD3 0.01 0.10 0.12 -0.04 1.68 1.88 1ao8A4 LYS 160 HE2 -0.07 -0.12 -0.02 -0.04 2.99 2.74 1ao8A4 LYS 160 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1ao8A4 LYS 161 H -0.30 0.26 0.17 -0.55 8.42 8.00 1ao8A4 LYS 161 HA -0.02 0.11 0.53 -0.75 4.32 4.18 1ao8A4 LYS 161 HB2 -0.09 -0.07 0.15 -0.04 1.87 1.82 1ao8A4 LYS 161 HB3 -0.03 0.00 -0.01 -0.04 1.79 1.72 1ao8A4 LYS 161 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.38 1ao8A4 LYS 161 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.23 1ao8A4 LYS 161 HD2 0.06 0.02 -0.24 -0.04 1.69 1.50 1ao8A4 LYS 161 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.57 1ao8A4 LYS 161 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1ao8A4 LYS 161 HE3 0.06 0.09 0.02 -0.04 2.99 3.12 1ao8A4 ALA 162 H -0.10 0.14 0.02 -0.55 8.40 7.91 1ao8A4 ALA 162 HA -0.03 0.22 0.39 -0.75 4.34 4.16 1ao8A4 ALA 162 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27