============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 25 0.900 -11.691 50.403 27.543 -99.200 -91.000 TYR 41 0.840 -5.671 61.053 24.082 -99.200 -91.000 HIS 42 0.900 -5.600 59.301 29.033 -99.200 -91.000 PHE 43 1.000 -5.433 53.410 30.568 -99.200 -91.000 PHE 54 1.000 -4.349 44.253 39.788 -99.200 -91.000 PHE 57 1.000 -2.461 46.759 46.136 -99.200 -91.000 HIS 60 0.900 -0.750 51.851 49.432 -99.200 -91.000 PHE 65 1.000 7.149 44.765 52.227 -99.200 -91.000 HIS 68 0.900 5.732 49.322 59.003 -99.200 -91.000 HIS 87 0.900 0.994 41.288 64.242 -99.200 -91.000 TYR 104 0.840 -0.317 37.686 45.891 -99.200 -91.000 TYR 113 0.840 -2.351 40.689 33.634 -99.200 -91.000 HIS 118 0.900 10.971 38.172 39.057 -99.200 -91.000 TRP 120 1.040 4.370 43.761 45.623 -99.200 -91.000 TRP6 120 1.020 2.160 42.968 45.910 -99.200 -91.000 HIS 127 0.900 12.438 49.275 50.053 -99.200 -91.000 HIS 131 0.900 17.900 47.186 58.052 -99.200 -91.000 PHE 132 1.000 16.936 40.839 58.154 -99.200 -91.000 HIS 150 0.900 -1.348 30.614 57.190 -99.200 -91.000 HIS 158 0.900 0.277 34.601 63.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dg8B1 PRO 8 HA 0.03 0.05 0.22 -0.51 4.44 4.23 2dg8B1 PRO 8 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.21 2dg8B1 PRO 8 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 2dg8B1 PRO 8 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 2dg8B1 PRO 8 HG3 0.03 0.06 0.05 -0.04 2.03 2.14 2dg8B1 PRO 8 HD2 0.09 -0.10 0.11 -0.04 3.68 3.75 2dg8B1 PRO 8 HD3 0.07 0.09 0.06 -0.04 3.65 3.83 2dg8B1 GLN 9 H 0.03 -0.15 0.20 -0.55 8.47 8.01 2dg8B1 GLN 9 HA 0.01 0.18 0.59 -0.75 4.36 4.39 2dg8B1 GLN 9 HB2 0.00 0.06 0.05 -0.04 2.15 2.22 2dg8B1 GLN 9 HB3 0.01 0.14 -0.14 -0.04 2.02 1.99 2dg8B1 GLN 9 HG2 0.01 -0.15 0.04 -0.04 2.40 2.26 2dg8B1 GLN 9 HG3 0.00 0.08 -0.07 -0.04 2.39 2.36 2dg8B1 GLN 9 HE21 0.01 0.03 -0.04 -0.04 6.97 6.92 2dg8B1 GLN 9 HE22 0.01 0.05 -0.04 -0.04 7.69 7.66 2dg8B1 ARG 10 H 0.02 0.09 0.21 -0.55 8.46 8.23 2dg8B1 ARG 10 HA -0.04 0.21 0.50 -0.75 4.34 4.25 2dg8B1 ARG 10 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 2dg8B1 ARG 10 HB3 -0.10 0.08 0.05 -0.04 1.80 1.78 2dg8B1 ARG 10 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 2dg8B1 ARG 10 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 2dg8B1 ARG 10 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2dg8B1 ARG 10 HD3 0.04 0.00 0.02 -0.04 3.22 3.25 2dg8B1 ARG 11 H 0.00 0.03 -0.03 -0.55 8.46 7.91 2dg8B1 ARG 11 HA -0.16 0.11 0.38 -0.75 4.34 3.92 2dg8B1 ARG 11 HB2 0.11 0.08 0.09 -0.04 1.90 2.15 2dg8B1 ARG 11 HB3 0.05 -0.05 0.06 -0.04 1.80 1.82 2dg8B1 ARG 11 HG2 0.09 0.06 -0.07 -0.04 1.67 1.71 2dg8B1 ARG 11 HG3 0.12 -0.02 -0.37 -0.04 1.67 1.35 2dg8B1 ARG 11 HD2 0.22 0.01 -0.06 -0.04 3.22 3.36 2dg8B1 ARG 11 HD3 0.16 -0.05 -0.00 -0.04 3.22 3.28 2dg8B1 GLU 12 H 0.02 0.08 -0.34 -0.55 8.60 7.81 2dg8B1 GLU 12 HA 0.03 0.02 0.33 -0.75 4.29 3.92 2dg8B1 GLU 12 HB2 0.01 0.10 -0.02 -0.04 2.09 2.14 2dg8B1 GLU 12 HB3 0.01 0.04 -0.03 -0.04 1.99 1.98 2dg8B1 GLU 12 HG2 0.03 -0.10 -0.10 -0.04 2.34 2.13 2dg8B1 GLU 12 HG3 0.02 0.11 -0.06 -0.04 2.34 2.37 2dg8B1 ARG 13 H -0.01 0.32 -0.45 -0.55 8.46 7.77 2dg8B1 ARG 13 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2dg8B1 ARG 13 HB2 -0.03 0.09 0.15 -0.04 1.90 2.07 2dg8B1 ARG 13 HB3 -0.02 0.05 0.05 -0.04 1.80 1.84 2dg8B1 ARG 13 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2dg8B1 ARG 13 HG3 -0.01 0.44 0.14 -0.04 1.67 2.20 2dg8B1 ARG 13 HD2 -0.01 0.07 0.03 -0.04 3.22 3.26 2dg8B1 ARG 13 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2dg8B1 ILE 14 H -0.00 0.42 -0.25 -0.55 8.25 7.87 2dg8B1 ILE 14 HA 0.01 0.07 0.42 -0.75 4.18 3.92 2dg8B1 ILE 14 HB 0.18 0.14 0.18 -0.04 1.89 2.35 2dg8B1 ILE 14 HG12 -0.08 0.36 0.08 -0.04 1.49 1.82 2dg8B1 ILE 14 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.02 2dg8B1 ILE 14 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 2dg8B1 ILE 14 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2dg8B1 LEU 15 H 0.05 0.52 0.01 -0.55 8.37 8.41 2dg8B1 LEU 15 HA -0.09 -0.01 0.39 -0.75 4.35 3.89 2dg8B1 LEU 15 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 2dg8B1 LEU 15 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.53 2dg8B1 LEU 15 HG 0.14 0.23 -0.04 -0.04 1.64 1.94 2dg8B1 LEU 15 HD13 0.08 0.01 -0.18 -0.04 0.93 0.80 2dg8B1 LEU 15 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 2dg8B1 ALA 16 H -0.02 0.68 -0.23 -0.55 8.40 8.28 2dg8B1 ALA 16 HA -0.05 -0.03 0.33 -0.75 4.34 3.83 2dg8B1 ALA 16 HB3 -0.03 0.05 0.09 -0.04 1.41 1.49 2dg8B1 ALA 17 H -0.04 0.42 -0.40 -0.55 8.40 7.84 2dg8B1 ALA 17 HA -0.04 0.04 0.45 -0.75 4.34 4.03 2dg8B1 ALA 17 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2dg8B1 THR 18 H -0.08 0.54 -0.07 -0.55 8.28 8.12 2dg8B1 THR 18 HA -0.11 0.01 0.45 -0.75 4.39 3.99 2dg8B1 THR 18 HB -0.18 -0.08 0.02 -0.04 4.32 4.05 2dg8B1 THR 18 HG23 -0.14 0.12 0.00 -0.04 1.22 1.17 2dg8B1 LEU 19 H -0.15 0.67 -0.06 -0.55 8.37 8.29 2dg8B1 LEU 19 HA -0.29 -0.02 0.36 -0.75 4.35 3.65 2dg8B1 LEU 19 HB2 -0.12 0.17 0.11 -0.04 1.64 1.77 2dg8B1 LEU 19 HB3 -0.14 -0.01 -0.08 -0.04 1.64 1.37 2dg8B1 LEU 19 HG -0.08 -0.00 -0.05 -0.04 1.64 1.47 2dg8B1 LEU 19 HD13 -0.44 -0.03 -0.14 -0.04 0.93 0.28 2dg8B1 LEU 19 HD23 -0.13 0.08 -0.03 -0.04 0.89 0.77 2dg8B1 ASP 20 H -0.09 0.44 -0.28 -0.55 8.40 7.92 2dg8B1 ASP 20 HA -0.07 -0.01 0.35 -0.75 4.63 4.15 2dg8B1 ASP 20 HB2 -0.06 0.18 0.16 -0.04 2.71 2.95 2dg8B1 ASP 20 HB3 -0.05 -0.03 -0.03 -0.04 2.70 2.56 2dg8B1 LEU 21 H -0.09 0.48 -0.23 -0.55 8.37 7.99 2dg8B1 LEU 21 HA -0.05 0.02 0.39 -0.75 4.35 3.95 2dg8B1 LEU 21 HB2 -0.06 0.06 0.09 -0.04 1.64 1.69 2dg8B1 LEU 21 HB3 -0.09 0.08 0.15 -0.04 1.64 1.74 2dg8B1 LEU 21 HG -0.06 0.01 -0.37 -0.04 1.64 1.18 2dg8B1 LEU 21 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 2dg8B1 LEU 21 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.71 2dg8B1 ILE 22 H -0.13 0.75 -0.11 -0.55 8.25 8.20 2dg8B1 ILE 22 HA -0.08 0.01 0.05 -0.75 4.18 3.41 2dg8B1 ILE 22 HB -0.22 0.10 0.12 -0.04 1.89 1.85 2dg8B1 ILE 22 HG12 -0.13 -0.05 -0.08 -0.04 1.49 1.19 2dg8B1 ILE 22 HG13 -0.20 0.36 0.02 -0.04 1.21 1.35 2dg8B1 ILE 22 HG23 -0.05 -0.04 -0.16 -0.04 0.93 0.64 2dg8B1 ILE 22 HD13 -0.44 -0.04 -0.08 -0.04 0.88 0.27 2dg8B1 ALA 23 H -0.12 0.78 -0.08 -0.55 8.40 8.43 2dg8B1 ALA 23 HA -0.08 -0.04 0.32 -0.75 4.34 3.79 2dg8B1 ALA 23 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.35 2dg8B1 GLU 24 H -0.06 0.40 -0.41 -0.55 8.60 7.98 2dg8B1 GLU 24 HA -0.03 0.10 0.73 -0.75 4.29 4.34 2dg8B1 GLU 24 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 2dg8B1 GLU 24 HB3 -0.03 -0.07 -0.01 -0.04 1.99 1.85 2dg8B1 GLU 24 HG2 -0.03 -0.06 -0.02 -0.04 2.34 2.19 2dg8B1 GLU 24 HG3 -0.04 0.12 0.05 -0.04 2.34 2.43 2dg8B1 GLU 25 H -0.04 0.77 0.16 -0.55 8.60 8.95 2dg8B1 GLU 25 HA -0.02 0.19 0.96 -0.75 4.29 4.66 2dg8B1 GLU 25 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 2dg8B1 GLU 25 HB3 -0.02 -0.07 0.14 -0.04 1.99 1.99 2dg8B1 GLU 25 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.16 2dg8B1 GLU 25 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2dg8B1 GLY 26 H -0.04 0.44 -0.03 -0.55 8.43 8.26 2dg8B1 GLY 26 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 2dg8B1 GLY 26 HA3 -0.02 0.10 0.67 -0.51 4.01 4.25 2dg8B1 ILE 27 H -0.01 0.18 0.14 -0.55 8.25 8.00 2dg8B1 ILE 27 HA -0.04 0.04 0.32 -0.75 4.18 3.75 2dg8B1 ILE 27 HB 0.03 0.02 0.12 -0.04 1.89 2.03 2dg8B1 ILE 27 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 2dg8B1 ILE 27 HG13 -0.02 0.02 -0.17 -0.04 1.21 1.00 2dg8B1 ILE 27 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 2dg8B1 ILE 27 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 2dg8B1 ALA 28 H -0.02 0.09 -0.25 -0.55 8.40 7.68 2dg8B1 ALA 28 HA -0.02 0.05 0.37 -0.75 4.34 3.98 2dg8B1 ALA 28 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 2dg8B1 ARG 29 H -0.03 0.37 -0.33 -0.55 8.46 7.91 2dg8B1 ARG 29 HA -0.03 0.08 0.44 -0.75 4.34 4.08 2dg8B1 ARG 29 HB2 -0.03 0.16 -0.06 -0.04 1.90 1.93 2dg8B1 ARG 29 HB3 -0.03 -0.08 0.10 -0.04 1.80 1.74 2dg8B1 ARG 29 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 2dg8B1 ARG 29 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 2dg8B1 ARG 29 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 2dg8B1 ARG 29 HD3 -0.02 0.09 0.07 -0.04 3.22 3.32 2dg8B1 VAL 30 H -0.05 0.40 -0.65 -0.55 8.24 7.39 2dg8B1 VAL 30 HA -0.07 0.00 0.47 -0.75 4.13 3.78 2dg8B1 VAL 30 HB -0.07 0.11 0.12 -0.04 2.12 2.24 2dg8B1 VAL 30 HG13 -0.12 -0.05 -0.19 -0.04 0.97 0.57 2dg8B1 VAL 30 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.77 2dg8B1 SER 31 H -0.06 0.24 0.22 -0.55 8.46 8.32 2dg8B1 SER 31 HA -0.17 0.12 0.58 -0.75 4.49 4.27 2dg8B1 SER 31 HB2 -0.05 -0.09 0.08 -0.04 3.95 3.85 2dg8B1 SER 31 HB3 -0.06 0.27 -0.19 -0.04 3.93 3.91 2dg8B1 HIS 32 H -0.30 0.23 0.12 -0.55 8.41 7.92 2dg8B1 HIS 32 HA 0.02 0.09 0.39 -0.75 4.63 4.37 2dg8B1 HIS 32 HB2 0.03 -0.04 0.15 -0.04 3.26 3.37 2dg8B1 HIS 32 HB3 0.05 0.05 0.04 -0.04 3.20 3.30 2dg8B1 HIS 32 HD2 0.04 0.02 0.02 -0.04 6.97 7.00 2dg8B1 HIS 32 HE1 0.09 0.18 -0.15 -0.04 7.75 7.82 2dg8B1 ARG 33 H 0.10 0.00 -0.10 -0.55 8.46 7.90 2dg8B1 ARG 33 HA 0.06 0.06 0.42 -0.75 4.34 4.12 2dg8B1 ARG 33 HB2 0.03 0.10 -0.04 -0.04 1.90 1.94 2dg8B1 ARG 33 HB3 0.05 0.03 0.09 -0.04 1.80 1.92 2dg8B1 ARG 33 HG2 0.01 -0.11 0.00 -0.04 1.67 1.54 2dg8B1 ARG 33 HG3 0.02 0.11 0.01 -0.04 1.67 1.77 2dg8B1 ARG 33 HD2 0.06 0.09 0.05 -0.04 3.22 3.38 2dg8B1 ARG 33 HD3 0.09 0.00 0.13 -0.04 3.22 3.40 2dg8B1 ARG 34 H 0.01 0.07 -0.21 -0.55 8.46 7.77 2dg8B1 ARG 34 HA 0.00 0.10 0.50 -0.75 4.34 4.18 2dg8B1 ARG 34 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 2dg8B1 ARG 34 HB3 -0.02 0.01 0.16 -0.04 1.80 1.90 2dg8B1 ARG 34 HG2 -0.02 -0.01 -0.12 -0.04 1.67 1.47 2dg8B1 ARG 34 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.67 2dg8B1 ARG 34 HD2 -0.03 0.36 0.09 -0.04 3.22 3.61 2dg8B1 ARG 34 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2dg8B1 ILE 35 H 0.01 0.61 -0.06 -0.55 8.25 8.26 2dg8B1 ILE 35 HA -0.02 0.08 0.47 -0.75 4.18 3.97 2dg8B1 ILE 35 HB 0.03 0.04 0.10 -0.04 1.89 2.02 2dg8B1 ILE 35 HG12 -0.05 0.04 -0.05 -0.04 1.49 1.38 2dg8B1 ILE 35 HG13 -0.04 -0.04 0.04 -0.04 1.21 1.13 2dg8B1 ILE 35 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2dg8B1 ILE 35 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.62 2dg8B1 ALA 36 H 0.04 0.70 -0.00 -0.55 8.40 8.59 2dg8B1 ALA 36 HA 0.03 -0.03 0.31 -0.75 4.34 3.90 2dg8B1 ALA 36 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 2dg8B1 GLN 37 H 0.01 0.34 -0.28 -0.55 8.47 8.00 2dg8B1 GLN 37 HA 0.00 -0.01 0.36 -0.75 4.36 3.96 2dg8B1 GLN 37 HB2 -0.00 0.16 0.11 -0.04 2.15 2.38 2dg8B1 GLN 37 HB3 -0.00 -0.02 0.04 -0.04 2.02 1.99 2dg8B1 GLN 37 HG2 0.01 -0.09 0.06 -0.04 2.40 2.34 2dg8B1 GLN 37 HG3 0.01 0.40 0.21 -0.04 2.39 2.97 2dg8B1 GLN 37 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2dg8B1 GLN 37 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2dg8B1 ARG 38 H -0.00 0.26 -0.27 -0.55 8.46 7.89 2dg8B1 ARG 38 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2dg8B1 ARG 38 HB2 -0.02 0.07 0.26 -0.04 1.90 2.16 2dg8B1 ARG 38 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 2dg8B1 ARG 38 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2dg8B1 ARG 38 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 2dg8B1 ARG 38 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.07 2dg8B1 ARG 38 HD3 -0.04 0.05 0.03 -0.04 3.22 3.22 2dg8B1 ALA 39 H -0.01 0.47 0.06 -0.55 8.40 8.38 2dg8B1 ALA 39 HA -0.01 0.04 0.36 -0.75 4.34 3.97 2dg8B1 ALA 39 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 2dg8B1 GLY 40 H -0.00 0.27 -0.79 -0.55 8.43 7.36 2dg8B1 GLY 40 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 2dg8B1 GLY 40 HA3 -0.01 0.01 0.44 -0.51 4.01 3.95 2dg8B1 VAL 41 H 0.00 0.49 0.07 -0.55 8.24 8.26 2dg8B1 VAL 41 HA -0.01 0.17 0.69 -0.75 4.13 4.23 2dg8B1 VAL 41 HB -0.00 -0.07 0.03 -0.04 2.12 2.03 2dg8B1 VAL 41 HG13 -0.02 0.03 -0.39 -0.04 0.97 0.56 2dg8B1 VAL 41 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2dg8B1 PRO 42 HA 0.01 0.12 0.45 -0.51 4.44 4.50 2dg8B1 PRO 42 HB2 -0.00 -0.14 0.03 -0.04 2.28 2.12 2dg8B1 PRO 42 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 2dg8B1 PRO 42 HG2 -0.02 0.08 0.06 -0.04 2.03 2.10 2dg8B1 PRO 42 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2dg8B1 PRO 42 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2dg8B1 PRO 42 HD3 -0.01 0.25 0.20 -0.04 3.65 4.05 2dg8B1 LEU 43 H 0.01 0.23 0.20 -0.55 8.37 8.27 2dg8B1 LEU 43 HA 0.04 0.12 0.44 -0.75 4.35 4.19 2dg8B1 LEU 43 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 2dg8B1 LEU 43 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 2dg8B1 LEU 43 HG 0.06 -0.04 0.01 -0.04 1.64 1.62 2dg8B1 LEU 43 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 2dg8B1 LEU 43 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 2dg8B1 GLY 44 H 0.01 0.05 -0.38 -0.55 8.43 7.57 2dg8B1 GLY 44 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 2dg8B1 GLY 44 HA3 0.02 0.09 0.22 -0.51 4.01 3.83 2dg8B1 SER 45 H 0.04 0.55 -0.50 -0.55 8.46 8.00 2dg8B1 SER 45 HA 0.13 0.11 0.54 -0.75 4.49 4.51 2dg8B1 SER 45 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.93 2dg8B1 SER 45 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 2dg8B1 MET 46 H 0.06 0.28 -0.19 -0.55 8.47 8.08 2dg8B1 MET 46 HA 0.23 0.05 0.39 -0.75 4.52 4.44 2dg8B1 MET 46 HB2 -0.05 0.12 0.14 -0.04 2.15 2.32 2dg8B1 MET 46 HB3 0.04 -0.05 0.03 -0.04 2.03 2.01 2dg8B1 MET 46 HG2 0.08 0.07 0.06 -0.04 2.63 2.80 2dg8B1 MET 46 HG3 0.14 0.02 0.10 -0.04 2.56 2.78 2dg8B1 MET 46 HE3 0.23 -0.02 -0.03 -0.04 2.10 2.24 2dg8B1 THR 47 H -0.03 0.22 -0.18 -0.55 8.28 7.74 2dg8B1 THR 47 HA -0.12 0.17 0.42 -0.75 4.39 4.12 2dg8B1 THR 47 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 2dg8B1 THR 47 HG23 -0.01 0.07 0.06 -0.04 1.22 1.30 2dg8B1 TYR 48 H 0.15 0.20 -0.42 -0.55 8.29 7.66 2dg8B1 TYR 48 HA -0.08 0.05 0.39 -0.75 4.56 4.17 2dg8B1 TYR 48 HB2 -0.04 0.07 0.14 -0.04 3.06 3.19 2dg8B1 TYR 48 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 2dg8B1 TYR 48 HD2 -0.43 0.00 -0.13 -0.04 7.15 6.56 2dg8B1 TYR 48 HE2 -0.23 -0.03 -0.02 -0.04 6.85 6.53 2dg8B1 HIS 49 H 0.14 0.39 -0.24 -0.55 8.41 8.16 2dg8B1 HIS 49 HA -0.33 0.14 0.74 -0.75 4.63 4.42 2dg8B1 HIS 49 HB2 -0.46 0.10 0.10 -0.04 3.26 2.95 2dg8B1 HIS 49 HB3 -1.17 -0.09 -0.01 -0.04 3.20 1.89 2dg8B1 HIS 49 HD2 -0.14 -0.04 0.01 -0.04 6.97 6.75 2dg8B1 HIS 49 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2dg8B1 PHE 50 H 0.01 0.59 -0.03 -0.55 8.34 8.36 2dg8B1 PHE 50 HA 0.05 0.12 1.08 -0.75 4.62 5.11 2dg8B1 PHE 50 HB2 0.12 0.11 0.13 -0.04 3.15 3.47 2dg8B1 PHE 50 HB3 0.11 -0.15 0.06 -0.04 3.06 3.04 2dg8B1 PHE 50 HD2 0.08 -0.00 -0.04 -0.04 7.28 7.28 2dg8B1 PHE 50 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.29 2dg8B1 PHE 50 HZ 0.02 0.00 -0.03 -0.04 7.32 7.26 2dg8B1 THR 51 H 0.16 0.12 0.12 -0.55 8.28 8.13 2dg8B1 THR 51 HA 0.05 0.20 0.42 -0.75 4.39 4.30 2dg8B1 THR 51 HB 0.04 0.03 0.12 -0.04 4.32 4.47 2dg8B1 THR 51 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2dg8B1 GLY 52 H 0.24 0.10 -0.39 -0.55 8.43 7.82 2dg8B1 GLY 52 HA2 0.22 0.18 0.29 -0.51 4.01 4.18 2dg8B1 GLY 52 HA3 0.12 0.01 0.46 -0.51 4.01 4.08 2dg8B1 ILE 53 H 0.06 0.17 0.17 -0.55 8.25 8.10 2dg8B1 ILE 53 HA -0.04 0.22 0.87 -0.75 4.18 4.48 2dg8B1 ILE 53 HB -0.01 0.03 0.09 -0.04 1.89 1.96 2dg8B1 ILE 53 HG12 -0.16 0.15 0.00 -0.04 1.49 1.44 2dg8B1 ILE 53 HG13 -0.29 -0.01 -0.09 -0.04 1.21 0.77 2dg8B1 ILE 53 HG23 -0.05 0.03 -0.07 -0.04 0.93 0.80 2dg8B1 ILE 53 HD13 -0.11 -0.06 -0.09 -0.04 0.88 0.58 2dg8B1 GLU 54 H 0.07 0.08 0.09 -0.55 8.60 8.29 2dg8B1 GLU 54 HA 0.21 0.16 0.44 -0.75 4.29 4.35 2dg8B1 GLU 54 HB2 0.06 -0.03 0.14 -0.04 2.09 2.22 2dg8B1 GLU 54 HB3 0.04 0.07 -0.07 -0.04 1.99 2.00 2dg8B1 GLU 54 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 2dg8B1 GLU 54 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 2dg8B1 GLN 55 H 0.09 0.07 -0.20 -0.55 8.47 7.89 2dg8B1 GLN 55 HA 0.10 0.13 0.40 -0.75 4.36 4.24 2dg8B1 GLN 55 HB2 0.11 0.06 0.04 -0.04 2.15 2.32 2dg8B1 GLN 55 HB3 0.19 -0.10 0.01 -0.04 2.02 2.07 2dg8B1 GLN 55 HG2 0.31 0.03 -0.28 -0.04 2.40 2.42 2dg8B1 GLN 55 HG3 0.14 0.03 0.01 -0.04 2.39 2.53 2dg8B1 GLN 55 HE21 0.06 0.15 0.10 -0.04 6.97 7.24 2dg8B1 GLN 55 HE22 0.39 0.03 0.03 -0.04 7.69 8.09 2dg8B1 LEU 56 H -0.01 0.08 -0.46 -0.55 8.37 7.43 2dg8B1 LEU 56 HA -0.56 0.07 0.34 -0.75 4.35 3.45 2dg8B1 LEU 56 HB2 -0.65 0.07 0.09 -0.04 1.64 1.10 2dg8B1 LEU 56 HB3 -0.20 0.08 0.10 -0.04 1.64 1.58 2dg8B1 LEU 56 HG -0.31 0.00 -0.27 -0.04 1.64 1.02 2dg8B1 LEU 56 HD13 -0.96 -0.00 -0.03 -0.04 0.93 -0.10 2dg8B1 LEU 56 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.59 2dg8B1 LEU 57 H 0.02 0.37 -0.40 -0.55 8.37 7.82 2dg8B1 LEU 57 HA -0.07 0.04 0.54 -0.75 4.35 4.10 2dg8B1 LEU 57 HB2 0.12 0.18 0.20 -0.04 1.64 2.10 2dg8B1 LEU 57 HB3 0.18 0.00 -0.03 -0.04 1.64 1.75 2dg8B1 LEU 57 HG 0.11 -0.03 0.02 -0.04 1.64 1.70 2dg8B1 LEU 57 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.76 2dg8B1 LEU 57 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 2dg8B1 ARG 58 H 0.19 0.48 -0.05 -0.55 8.46 8.53 2dg8B1 ARG 58 HA 0.30 0.03 0.41 -0.75 4.34 4.33 2dg8B1 ARG 58 HB2 0.13 0.07 0.12 -0.04 1.90 2.18 2dg8B1 ARG 58 HB3 0.13 -0.01 0.02 -0.04 1.80 1.90 2dg8B1 ARG 58 HG2 0.21 -0.04 0.02 -0.04 1.67 1.82 2dg8B1 ARG 58 HG3 0.14 0.18 0.03 -0.04 1.67 1.98 2dg8B1 ARG 58 HD2 0.03 0.00 -0.03 -0.04 3.22 3.19 2dg8B1 ARG 58 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.02 2dg8B1 GLU 59 H 0.07 0.35 -0.40 -0.55 8.60 8.07 2dg8B1 GLU 59 HA 0.08 0.11 0.60 -0.75 4.29 4.32 2dg8B1 GLU 59 HB2 0.08 0.09 0.09 -0.04 2.09 2.30 2dg8B1 GLU 59 HB3 0.11 -0.04 -0.06 -0.04 1.99 1.96 2dg8B1 GLU 59 HG2 0.11 -0.01 -0.03 -0.04 2.34 2.38 2dg8B1 GLU 59 HG3 0.13 0.04 -0.03 -0.04 2.34 2.44 2dg8B1 ALA 60 H -0.07 0.52 -0.01 -0.55 8.40 8.29 2dg8B1 ALA 60 HA -0.09 0.01 0.41 -0.75 4.34 3.91 2dg8B1 ALA 60 HB3 -0.30 0.02 0.13 -0.04 1.41 1.22 2dg8B1 PHE 61 H -0.01 0.53 -0.10 -0.55 8.34 8.21 2dg8B1 PHE 61 HA 0.01 0.02 0.39 -0.75 4.62 4.29 2dg8B1 PHE 61 HB2 0.01 0.16 0.09 -0.04 3.15 3.37 2dg8B1 PHE 61 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.98 2dg8B1 PHE 61 HD2 -0.11 0.06 0.01 -0.04 7.28 7.20 2dg8B1 PHE 61 HE2 -0.23 0.05 -0.01 -0.04 7.38 7.15 2dg8B1 PHE 61 HZ -0.15 -0.02 -0.12 -0.04 7.32 6.98 2dg8B1 GLY 62 H 0.12 0.29 -0.51 -0.55 8.43 7.78 2dg8B1 GLY 62 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 2dg8B1 GLY 62 HA3 0.05 0.11 0.34 -0.51 4.01 4.00 2dg8B1 ARG 63 H 0.03 0.57 -0.23 -0.55 8.46 8.27 2dg8B1 ARG 63 HA -0.00 0.00 0.43 -0.75 4.34 4.01 2dg8B1 ARG 63 HB2 0.00 0.16 0.20 -0.04 1.90 2.21 2dg8B1 ARG 63 HB3 0.00 0.00 -0.03 -0.04 1.80 1.74 2dg8B1 ARG 63 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 2dg8B1 ARG 63 HG3 0.01 -0.02 0.05 -0.04 1.67 1.66 2dg8B1 ARG 63 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.10 2dg8B1 ARG 63 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2dg8B1 PHE 64 H 0.10 0.40 -0.13 -0.55 8.34 8.15 2dg8B1 PHE 64 HA -0.05 0.02 0.40 -0.75 4.62 4.23 2dg8B1 PHE 64 HB2 -0.10 -0.02 0.05 -0.04 3.15 3.05 2dg8B1 PHE 64 HB3 -0.04 0.09 0.12 -0.04 3.06 3.19 2dg8B1 PHE 64 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.03 2dg8B1 PHE 64 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 2dg8B1 PHE 64 HZ 0.13 0.17 0.07 -0.04 7.32 7.65 2dg8B1 THR 65 H -0.17 0.59 -0.26 -0.55 8.28 7.90 2dg8B1 THR 65 HA -1.21 0.00 0.46 -0.75 4.39 2.89 2dg8B1 THR 65 HB -0.24 0.17 0.23 -0.04 4.32 4.43 2dg8B1 THR 65 HG23 -0.38 -0.02 -0.17 -0.04 1.22 0.61 2dg8B1 ASP 66 H -0.15 0.62 -0.04 -0.55 8.40 8.29 2dg8B1 ASP 66 HA -0.07 -0.01 0.37 -0.75 4.63 4.17 2dg8B1 ASP 66 HB2 -0.03 0.19 0.18 -0.04 2.71 3.00 2dg8B1 ASP 66 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 2dg8B1 HIS 67 H -0.07 0.41 -0.41 -0.55 8.41 7.79 2dg8B1 HIS 67 HA -0.08 0.00 0.39 -0.75 4.63 4.19 2dg8B1 HIS 67 HB2 -0.09 -0.01 0.09 -0.04 3.26 3.21 2dg8B1 HIS 67 HB3 -0.34 0.28 0.17 -0.04 3.20 3.27 2dg8B1 HIS 67 HD2 -0.20 0.02 -0.06 -0.04 6.97 6.68 2dg8B1 HIS 67 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 2dg8B1 ILE 68 H -0.43 0.46 -0.06 -0.55 8.25 7.67 2dg8B1 ILE 68 HA -0.24 0.02 0.48 -0.75 4.18 3.68 2dg8B1 ILE 68 HB -0.15 0.06 0.14 -0.04 1.89 1.91 2dg8B1 ILE 68 HG12 -1.14 0.34 0.15 -0.04 1.49 0.80 2dg8B1 ILE 68 HG13 -0.39 -0.03 0.01 -0.04 1.21 0.77 2dg8B1 ILE 68 HG23 0.48 -0.01 -0.05 -0.04 0.93 1.31 2dg8B1 ILE 68 HD13 -0.15 -0.03 -0.03 -0.04 0.88 0.64 2dg8B1 VAL 69 H -0.11 0.71 -0.07 -0.55 8.24 8.22 2dg8B1 VAL 69 HA 0.01 0.01 0.38 -0.75 4.13 3.78 2dg8B1 VAL 69 HB 0.01 0.14 0.09 -0.04 2.12 2.32 2dg8B1 VAL 69 HG13 0.19 -0.02 -0.11 -0.04 0.97 1.00 2dg8B1 VAL 69 HG23 0.02 0.05 -0.02 -0.04 0.95 0.97 2dg8B1 ALA 70 H -0.04 0.45 -0.38 -0.55 8.40 7.88 2dg8B1 ALA 70 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 2dg8B1 ALA 70 HB3 -0.02 0.08 0.11 -0.04 1.41 1.53 2dg8B1 VAL 71 H -0.06 0.41 -0.13 -0.55 8.24 7.91 2dg8B1 VAL 71 HA 0.00 0.00 0.41 -0.75 4.13 3.80 2dg8B1 VAL 71 HB 0.11 0.19 0.16 -0.04 2.12 2.54 2dg8B1 VAL 71 HG13 0.13 -0.02 -0.06 -0.04 0.97 0.98 2dg8B1 VAL 71 HG23 -0.20 0.05 0.06 -0.04 0.95 0.82 2dg8B1 PHE 72 H 0.35 0.40 -0.32 -0.55 8.34 8.22 2dg8B1 PHE 72 HA 0.06 0.00 0.42 -0.75 4.62 4.35 2dg8B1 PHE 72 HB2 0.03 0.19 0.23 -0.04 3.15 3.56 2dg8B1 PHE 72 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.97 2dg8B1 PHE 72 HD2 0.10 0.10 0.01 -0.04 7.28 7.44 2dg8B1 PHE 72 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 2dg8B1 PHE 72 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 2dg8B1 ASP 73 H -0.11 0.67 0.06 -0.55 8.40 8.47 2dg8B1 ASP 73 HA -0.42 -0.00 0.38 -0.75 4.63 3.83 2dg8B1 ASP 73 HB2 -0.55 0.02 0.12 -0.04 2.71 2.25 2dg8B1 ASP 73 HB3 -0.12 0.09 0.16 -0.04 2.70 2.79 2dg8B1 GLU 74 H -0.04 0.60 -0.34 -0.55 8.60 8.27 2dg8B1 GLU 74 HA -0.06 -0.01 0.36 -0.75 4.29 3.82 2dg8B1 GLU 74 HB2 -0.06 0.06 0.10 -0.04 2.09 2.14 2dg8B1 GLU 74 HB3 -0.12 0.18 0.15 -0.04 1.99 2.15 2dg8B1 GLU 74 HG2 -0.26 -0.01 -0.16 -0.04 2.34 1.87 2dg8B1 GLU 74 HG3 -0.10 -0.05 0.02 -0.04 2.34 2.17 2dg8B1 HIS 75 H 0.04 0.45 -0.13 -0.55 8.41 8.23 2dg8B1 HIS 75 HA -0.03 0.03 0.56 -0.75 4.63 4.44 2dg8B1 HIS 75 HB2 -0.11 0.09 0.20 -0.04 3.26 3.41 2dg8B1 HIS 75 HB3 -0.07 -0.02 -0.03 -0.04 3.20 3.04 2dg8B1 HIS 75 HD2 -0.08 0.27 0.04 -0.04 6.97 7.15 2dg8B1 HIS 75 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.54 2dg8B1 LEU 76 H 0.07 0.77 0.08 -0.55 8.37 8.75 2dg8B1 LEU 76 HA 0.09 0.00 0.48 -0.75 4.35 4.16 2dg8B1 LEU 76 HB2 0.11 0.06 -0.01 -0.04 1.64 1.76 2dg8B1 LEU 76 HB3 0.22 0.07 -0.04 -0.04 1.64 1.85 2dg8B1 LEU 76 HG 0.24 -0.04 -0.19 -0.04 1.64 1.62 2dg8B1 LEU 76 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.02 2dg8B1 LEU 76 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2dg8B1 GLY 77 H 0.03 0.65 -0.17 -0.55 8.43 8.40 2dg8B1 GLY 77 HA2 0.08 0.03 0.44 -0.51 4.01 4.05 2dg8B1 GLY 77 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 2dg8B1 ALA 78 H 0.02 0.26 -0.36 -0.55 8.40 7.77 2dg8B1 ALA 78 HA 0.01 0.07 0.49 -0.75 4.34 4.16 2dg8B1 ALA 78 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 2dg8B1 ALA 79 H 0.05 0.28 -0.47 -0.55 8.40 7.71 2dg8B1 ALA 79 HA -0.03 -0.07 0.52 -0.75 4.34 4.00 2dg8B1 ALA 79 HB3 -0.18 0.03 -0.09 -0.04 1.41 1.13 2dg8B1 ALA 80 H -0.02 0.00 0.20 -0.55 8.40 8.04 2dg8B1 ALA 80 HA 0.05 0.24 0.61 -0.75 4.34 4.49 2dg8B1 ALA 80 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 2dg8B1 ASP 81 H -0.07 -0.06 0.07 -0.55 8.40 7.79 2dg8B1 ASP 81 HA 0.03 0.39 0.80 -0.75 4.63 5.09 2dg8B1 ASP 81 HB2 -0.02 -0.10 0.23 -0.04 2.71 2.77 2dg8B1 ASP 81 HB3 -0.00 0.17 -0.06 -0.04 2.70 2.76 2dg8B1 ARG 82 H -0.05 0.23 0.19 -0.55 8.46 8.28 2dg8B1 ARG 82 HA -0.31 0.18 0.44 -0.75 4.34 3.90 2dg8B1 ARG 82 HB2 -0.07 0.11 0.21 -0.04 1.90 2.11 2dg8B1 ARG 82 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 2dg8B1 ARG 82 HG2 0.17 -0.06 -0.07 -0.04 1.67 1.67 2dg8B1 ARG 82 HG3 -0.18 0.14 0.10 -0.04 1.67 1.68 2dg8B1 ARG 82 HD2 0.08 -0.06 0.04 -0.04 3.22 3.24 2dg8B1 ARG 82 HD3 0.22 0.08 0.08 -0.04 3.22 3.56 2dg8B1 ASP 83 H -0.03 0.10 -0.06 -0.55 8.40 7.86 2dg8B1 ASP 83 HA 0.02 0.15 0.51 -0.75 4.63 4.56 2dg8B1 ASP 83 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.71 2dg8B1 ASP 83 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.67 2dg8B1 GLU 84 H -0.07 0.05 -0.19 -0.55 8.60 7.84 2dg8B1 GLU 84 HA -0.04 0.08 0.46 -0.75 4.29 4.04 2dg8B1 GLU 84 HB2 -0.09 -0.09 0.17 -0.04 2.09 2.03 2dg8B1 GLU 84 HB3 -0.06 0.10 0.08 -0.04 1.99 2.07 2dg8B1 GLU 84 HG2 -0.03 0.06 0.06 -0.04 2.34 2.39 2dg8B1 GLU 84 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 2dg8B1 ALA 85 H -0.20 0.37 -0.33 -0.55 8.40 7.69 2dg8B1 ALA 85 HA -0.17 0.07 0.38 -0.75 4.34 3.87 2dg8B1 ALA 85 HB3 -0.48 0.08 0.06 -0.04 1.41 1.03 2dg8B1 ARG 86 H 0.05 0.43 -0.17 -0.55 8.46 8.22 2dg8B1 ARG 86 HA 0.10 0.05 0.40 -0.75 4.34 4.14 2dg8B1 ARG 86 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 2dg8B1 ARG 86 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.74 2dg8B1 ARG 86 HG2 0.20 -0.01 -0.03 -0.04 1.67 1.79 2dg8B1 ARG 86 HG3 0.22 0.36 0.14 -0.04 1.67 2.35 2dg8B1 ARG 86 HD2 0.07 -0.07 -0.01 -0.04 3.22 3.16 2dg8B1 ARG 86 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 2dg8B1 GLU 87 H -0.01 0.41 -0.19 -0.55 8.60 8.27 2dg8B1 GLU 87 HA -0.03 -0.00 0.42 -0.75 4.29 3.93 2dg8B1 GLU 87 HB2 -0.02 0.14 0.15 -0.04 2.09 2.32 2dg8B1 GLU 87 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 2dg8B1 GLU 87 HG2 -0.01 0.11 0.08 -0.04 2.34 2.48 2dg8B1 GLU 87 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2dg8B1 ALA 88 H -0.02 0.53 -0.26 -0.55 8.40 8.11 2dg8B1 ALA 88 HA 0.02 -0.01 0.43 -0.75 4.34 4.02 2dg8B1 ALA 88 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 2dg8B1 VAL 89 H -0.01 0.56 -0.20 -0.55 8.24 8.04 2dg8B1 VAL 89 HA -0.14 0.03 0.46 -0.75 4.13 3.72 2dg8B1 VAL 89 HB -0.00 0.12 0.14 -0.04 2.12 2.34 2dg8B1 VAL 89 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.72 2dg8B1 VAL 89 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 2dg8B1 ALA 90 H -0.05 0.46 -0.28 -0.55 8.40 7.99 2dg8B1 ALA 90 HA -0.01 0.01 0.37 -0.75 4.34 3.96 2dg8B1 ALA 90 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 2dg8B1 ASP 91 H -0.09 0.49 -0.21 -0.55 8.40 8.04 2dg8B1 ASP 91 HA -0.08 -0.01 0.43 -0.75 4.63 4.21 2dg8B1 ASP 91 HB2 -0.05 0.18 0.16 -0.04 2.71 2.96 2dg8B1 ASP 91 HB3 0.04 -0.05 0.02 -0.04 2.70 2.66 2dg8B1 LEU 92 H -0.34 0.55 -0.22 -0.55 8.37 7.81 2dg8B1 LEU 92 HA -0.78 -0.01 0.42 -0.75 4.35 3.23 2dg8B1 LEU 92 HB2 -0.62 0.06 0.12 -0.04 1.64 1.16 2dg8B1 LEU 92 HB3 -0.37 0.13 0.19 -0.04 1.64 1.56 2dg8B1 LEU 92 HG -0.46 -0.01 -0.23 -0.04 1.64 0.89 2dg8B1 LEU 92 HD13 -0.31 -0.00 -0.08 -0.04 0.93 0.50 2dg8B1 LEU 92 HD23 -1.36 -0.00 -0.02 -0.04 0.89 -0.54 2dg8B1 VAL 93 H -0.11 0.62 -0.15 -0.55 8.24 8.06 2dg8B1 VAL 93 HA -0.06 0.02 0.32 -0.75 4.13 3.66 2dg8B1 VAL 93 HB 0.12 0.08 0.11 -0.04 2.12 2.40 2dg8B1 VAL 93 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.63 2dg8B1 VAL 93 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 2dg8B1 HIS 94 H 0.18 0.44 -0.26 -0.55 8.41 8.22 2dg8B1 HIS 94 HA -0.03 0.08 0.47 -0.75 4.63 4.40 2dg8B1 HIS 94 HB2 -0.03 0.09 0.15 -0.04 3.26 3.42 2dg8B1 HIS 94 HB3 -0.02 -0.03 -0.01 -0.04 3.20 3.09 2dg8B1 HIS 94 HD2 -0.01 0.06 -0.00 -0.04 6.97 6.98 2dg8B1 HIS 94 HE1 0.03 -0.07 -0.18 -0.04 7.75 7.48 2dg8B1 GLU 95 H 0.01 0.69 -0.01 -0.55 8.60 8.74 2dg8B1 GLU 95 HA 0.06 -0.02 0.44 -0.75 4.29 4.01 2dg8B1 GLU 95 HB2 0.09 -0.01 0.12 -0.04 2.09 2.25 2dg8B1 GLU 95 HB3 -0.02 0.11 0.19 -0.04 1.99 2.23 2dg8B1 GLU 95 HG2 0.08 0.00 -0.28 -0.04 2.34 2.11 2dg8B1 GLU 95 HG3 0.09 -0.07 0.03 -0.04 2.34 2.35 2dg8B1 LEU 96 H -0.02 0.68 -0.19 -0.55 8.37 8.29 2dg8B1 LEU 96 HA 0.06 -0.06 0.38 -0.75 4.35 3.98 2dg8B1 LEU 96 HB2 -0.02 0.39 0.15 -0.04 1.64 2.12 2dg8B1 LEU 96 HB3 0.04 0.01 -0.05 -0.04 1.64 1.60 2dg8B1 LEU 96 HG 0.14 -0.06 0.02 -0.04 1.64 1.71 2dg8B1 LEU 96 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.93 2dg8B1 LEU 96 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 2dg8B1 SER 97 H -0.02 0.31 -0.44 -0.55 8.46 7.76 2dg8B1 SER 97 HA 0.01 0.18 0.98 -0.75 4.49 4.91 2dg8B1 SER 97 HB2 -0.07 -0.05 0.09 -0.04 3.95 3.87 2dg8B1 SER 97 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.92 2dg8B1 GLU 98 H 0.01 0.19 -0.07 -0.55 8.60 8.18 2dg8B1 GLU 98 HA -0.00 0.28 1.05 -0.75 4.29 4.87 2dg8B1 GLU 98 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 2dg8B1 GLU 98 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2dg8B1 GLU 98 HG2 -0.05 0.07 -0.16 -0.04 2.34 2.16 2dg8B1 GLU 98 HG3 -0.05 0.09 -0.14 -0.04 2.34 2.20 2dg8B1 ASP 99 H 0.04 0.44 0.21 -0.55 8.40 8.54 2dg8B1 ASP 99 HA 0.04 0.13 0.59 -0.75 4.63 4.63 2dg8B1 ASP 99 HB2 0.06 0.20 0.18 -0.04 2.71 3.11 2dg8B1 ASP 99 HB3 0.06 -0.08 0.05 -0.04 2.70 2.69 2dg8B1 SER 100 H 0.07 0.24 -0.17 -0.55 8.46 8.05 2dg8B1 SER 100 HA 0.05 0.20 1.04 -0.75 4.49 5.03 2dg8B1 SER 100 HB2 0.10 0.13 -0.20 -0.04 3.95 3.93 2dg8B1 SER 100 HB3 0.13 0.02 0.09 -0.04 3.93 4.13 2dg8B1 GLN 101 H 0.03 0.26 0.09 -0.55 8.47 8.31 2dg8B1 GLN 101 HA 0.03 0.17 0.40 -0.75 4.36 4.21 2dg8B1 GLN 101 HB2 0.02 0.10 0.12 -0.04 2.15 2.34 2dg8B1 GLN 101 HB3 0.02 -0.07 0.14 -0.04 2.02 2.06 2dg8B1 GLN 101 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 2dg8B1 GLN 101 HG3 0.01 -0.03 -0.15 -0.04 2.39 2.18 2dg8B1 GLN 101 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 2dg8B1 GLN 101 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2dg8B1 ARG 102 H 0.03 0.09 -0.10 -0.55 8.46 7.93 2dg8B1 ARG 102 HA -0.01 0.12 0.36 -0.75 4.34 4.07 2dg8B1 ARG 102 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 2dg8B1 ARG 102 HB3 0.05 -0.06 0.07 -0.04 1.80 1.82 2dg8B1 ARG 102 HG2 -0.01 -0.03 -0.27 -0.04 1.67 1.32 2dg8B1 ARG 102 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.61 2dg8B1 ARG 102 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 2dg8B1 ARG 102 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 2dg8B1 ASP 103 H 0.13 0.10 -0.21 -0.55 8.40 7.88 2dg8B1 ASP 103 HA 0.32 -0.01 0.36 -0.75 4.63 4.55 2dg8B1 ASP 103 HB2 0.22 0.15 0.06 -0.04 2.71 3.10 2dg8B1 ASP 103 HB3 0.41 0.02 0.03 -0.04 2.70 3.11 2dg8B1 LEU 104 H 0.09 0.42 -0.34 -0.55 8.37 7.99 2dg8B1 LEU 104 HA 0.11 0.05 0.45 -0.75 4.35 4.20 2dg8B1 LEU 104 HB2 0.06 0.09 0.10 -0.04 1.64 1.85 2dg8B1 LEU 104 HB3 0.04 0.13 0.21 -0.04 1.64 1.98 2dg8B1 LEU 104 HG 0.03 -0.06 -0.21 -0.04 1.64 1.36 2dg8B1 LEU 104 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 2dg8B1 LEU 104 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 2dg8B1 VAL 105 H 0.01 0.58 -0.01 -0.55 8.24 8.27 2dg8B1 VAL 105 HA -0.01 0.03 0.46 -0.75 4.13 3.85 2dg8B1 VAL 105 HB -0.04 0.08 0.22 -0.04 2.12 2.34 2dg8B1 VAL 105 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 2dg8B1 VAL 105 HG23 -0.01 0.06 0.07 -0.04 0.95 1.03 2dg8B1 LEU 106 H -0.15 0.65 0.00 -0.55 8.37 8.32 2dg8B1 LEU 106 HA -0.17 -0.03 0.34 -0.75 4.35 3.73 2dg8B1 LEU 106 HB2 -1.00 0.08 0.08 -0.04 1.64 0.76 2dg8B1 LEU 106 HB3 -1.21 -0.07 -0.02 -0.04 1.64 0.29 2dg8B1 LEU 106 HG -0.23 0.16 0.06 -0.04 1.64 1.59 2dg8B1 LEU 106 HD13 -0.28 -0.02 -0.10 -0.04 0.93 0.48 2dg8B1 LEU 106 HD23 -0.26 0.01 -0.02 -0.04 0.89 0.57 2dg8B1 THR 107 H -0.05 0.58 -0.31 -0.55 8.28 7.95 2dg8B1 THR 107 HA 0.16 -0.04 0.40 -0.75 4.39 4.16 2dg8B1 THR 107 HB 0.08 0.20 0.21 -0.04 4.32 4.77 2dg8B1 THR 107 HG23 -0.22 -0.03 -0.11 -0.04 1.22 0.82 2dg8B1 GLN 108 H -0.05 0.62 -0.09 -0.55 8.47 8.42 2dg8B1 GLN 108 HA -0.00 -0.02 0.43 -0.75 4.36 4.02 2dg8B1 GLN 108 HB2 -0.00 0.10 0.19 -0.04 2.15 2.40 2dg8B1 GLN 108 HB3 0.04 -0.08 0.04 -0.04 2.02 1.97 2dg8B1 GLN 108 HG2 0.03 0.40 0.14 -0.04 2.40 2.93 2dg8B1 GLN 108 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 2dg8B1 GLN 108 HE21 0.21 -0.02 -0.01 -0.04 6.97 7.11 2dg8B1 GLN 108 HE22 0.11 -0.02 0.02 -0.04 7.69 7.76 2dg8B1 GLU 109 H -0.05 0.90 -0.02 -0.55 8.60 8.90 2dg8B1 GLU 109 HA -0.01 -0.03 0.42 -0.75 4.29 3.92 2dg8B1 GLU 109 HB2 0.05 0.11 0.14 -0.04 2.09 2.35 2dg8B1 GLU 109 HB3 0.13 -0.12 -0.00 -0.04 1.99 1.95 2dg8B1 GLU 109 HG2 -0.02 0.17 -0.01 -0.04 2.34 2.45 2dg8B1 GLU 109 HG3 -0.01 -0.00 -0.14 -0.04 2.34 2.15 2dg8B1 LEU 110 H -0.15 0.67 -0.25 -0.55 8.37 8.10 2dg8B1 LEU 110 HA -0.84 -0.07 0.38 -0.75 4.35 3.07 2dg8B1 LEU 110 HB2 -0.29 0.18 0.17 -0.04 1.64 1.66 2dg8B1 LEU 110 HB3 -0.10 0.12 0.09 -0.04 1.64 1.70 2dg8B1 LEU 110 HG -0.79 -0.05 0.00 -0.04 1.64 0.76 2dg8B1 LEU 110 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.01 2dg8B1 LEU 110 HD23 -0.42 -0.03 0.01 -0.04 0.89 0.41 2dg8B1 TYR 111 H -0.07 0.59 -0.07 -0.55 8.29 8.19 2dg8B1 TYR 111 HA 0.01 -0.02 0.41 -0.75 4.56 4.20 2dg8B1 TYR 111 HB2 0.02 0.12 0.16 -0.04 3.06 3.32 2dg8B1 TYR 111 HB3 0.01 -0.04 -0.02 -0.04 2.98 2.89 2dg8B1 TYR 111 HD2 0.05 -0.05 -0.07 -0.04 7.15 7.05 2dg8B1 TYR 111 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.72 2dg8B1 THR 112 H 0.06 0.59 -0.13 -0.55 8.28 8.25 2dg8B1 THR 112 HA 0.04 0.04 0.45 -0.75 4.39 4.17 2dg8B1 THR 112 HB -0.00 0.09 0.14 -0.04 4.32 4.52 2dg8B1 THR 112 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.09 2dg8B1 LEU 113 H -0.08 0.50 -0.16 -0.55 8.37 8.08 2dg8B1 LEU 113 HA -0.06 -0.01 0.40 -0.75 4.35 3.92 2dg8B1 LEU 113 HB2 -0.24 0.08 0.15 -0.04 1.64 1.58 2dg8B1 LEU 113 HB3 -0.34 0.17 0.19 -0.04 1.64 1.62 2dg8B1 LEU 113 HG -0.75 -0.05 -0.12 -0.04 1.64 0.68 2dg8B1 LEU 113 HD13 -0.21 -0.02 0.04 -0.04 0.93 0.69 2dg8B1 LEU 113 HD23 -0.79 -0.01 -0.02 -0.04 0.89 0.03 2dg8B1 ALA 114 H -0.00 0.61 -0.12 -0.55 8.40 8.34 2dg8B1 ALA 114 HA 0.15 -0.03 0.19 -0.75 4.34 3.90 2dg8B1 ALA 114 HB3 0.11 0.02 -0.09 -0.04 1.41 1.40 2dg8B1 ALA 115 H 0.04 0.40 -0.43 -0.55 8.40 7.87 2dg8B1 ALA 115 HA 0.02 0.02 0.44 -0.75 4.34 4.06 2dg8B1 ALA 115 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2dg8B1 ARG 116 H 0.03 0.62 -0.05 -0.55 8.46 8.51 2dg8B1 ARG 116 HA 0.03 0.02 0.47 -0.75 4.34 4.11 2dg8B1 ARG 116 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 2dg8B1 ARG 116 HB3 0.03 0.03 0.15 -0.04 1.80 1.98 2dg8B1 ARG 116 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.57 2dg8B1 ARG 116 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2dg8B1 ARG 116 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2dg8B1 ARG 116 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2dg8B1 GLN 117 H 0.10 0.73 -0.10 -0.55 8.47 8.65 2dg8B1 GLN 117 HA 0.07 0.23 0.98 -0.75 4.36 4.89 2dg8B1 GLN 117 HB2 0.41 -0.07 0.20 -0.04 2.15 2.65 2dg8B1 GLN 117 HB3 0.13 -0.10 0.10 -0.04 2.02 2.10 2dg8B1 GLN 117 HG2 0.09 0.11 -0.21 -0.04 2.40 2.36 2dg8B1 GLN 117 HG3 0.11 0.04 -0.12 -0.04 2.39 2.38 2dg8B1 GLN 117 HE21 0.12 -0.05 -0.01 -0.04 6.97 6.99 2dg8B1 GLN 117 HE22 0.07 0.04 -0.03 -0.04 7.69 7.74 2dg8B1 PRO 118 HA 0.04 0.17 0.36 -0.51 4.44 4.50 2dg8B1 PRO 118 HB2 0.00 -0.02 0.02 -0.04 2.28 2.25 2dg8B1 PRO 118 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2dg8B1 PRO 118 HG2 0.00 -0.06 0.02 -0.04 2.03 1.96 2dg8B1 PRO 118 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 2dg8B1 PRO 118 HD2 0.03 0.12 0.25 -0.04 3.68 4.03 2dg8B1 PRO 118 HD3 0.03 0.29 0.00 -0.04 3.65 3.93 2dg8B1 ALA 119 H -0.01 0.07 -0.71 -0.55 8.40 7.20 2dg8B1 ALA 119 HA -0.07 0.10 0.48 -0.75 4.34 4.10 2dg8B1 ALA 119 HB3 -0.22 0.00 0.06 -0.04 1.41 1.21 2dg8B1 TYR 120 H 0.03 0.51 0.08 -0.55 8.29 8.35 2dg8B1 TYR 120 HA 0.03 0.01 0.46 -0.75 4.56 4.31 2dg8B1 TYR 120 HB2 0.00 0.23 -0.08 -0.04 3.06 3.17 2dg8B1 TYR 120 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 2dg8B1 TYR 120 HD2 0.03 0.07 0.02 -0.04 7.15 7.23 2dg8B1 TYR 120 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.83 2dg8B1 ARG 121 H 0.08 0.39 -0.78 -0.55 8.46 7.59 2dg8B1 ARG 121 HA 0.12 0.02 0.47 -0.75 4.34 4.20 2dg8B1 ARG 121 HB2 0.04 0.24 0.06 -0.04 1.90 2.21 2dg8B1 ARG 121 HB3 0.06 -0.06 0.07 -0.04 1.80 1.83 2dg8B1 ARG 121 HG2 0.06 -0.07 -0.07 -0.04 1.67 1.55 2dg8B1 ARG 121 HG3 0.07 0.01 0.01 -0.04 1.67 1.71 2dg8B1 ARG 121 HD2 0.03 -0.02 0.08 -0.04 3.22 3.26 2dg8B1 ARG 121 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 2dg8B1 GLU 122 H 0.06 0.49 -0.31 -0.55 8.60 8.30 2dg8B1 GLU 122 HA 0.05 0.06 0.46 -0.75 4.29 4.10 2dg8B1 GLU 122 HB2 0.01 0.36 0.25 -0.04 2.09 2.67 2dg8B1 GLU 122 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.91 2dg8B1 GLU 122 HG2 -0.02 0.03 0.08 -0.04 2.34 2.39 2dg8B1 GLU 122 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2dg8B1 LEU 123 H 0.14 0.25 -0.31 -0.55 8.37 7.90 2dg8B1 LEU 123 HA 0.14 0.06 0.42 -0.75 4.35 4.22 2dg8B1 LEU 123 HB2 0.19 -0.03 0.16 -0.04 1.64 1.92 2dg8B1 LEU 123 HB3 0.16 0.08 0.03 -0.04 1.64 1.87 2dg8B1 LEU 123 HG 0.12 -0.01 -0.05 -0.04 1.64 1.66 2dg8B1 LEU 123 HD13 0.13 0.01 0.03 -0.04 0.93 1.06 2dg8B1 LEU 123 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.98 2dg8B1 THR 124 H 0.19 0.29 -0.14 -0.55 8.28 8.08 2dg8B1 THR 124 HA 0.45 0.05 0.43 -0.75 4.39 4.57 2dg8B1 THR 124 HB 0.16 0.00 0.01 -0.04 4.32 4.46 2dg8B1 THR 124 HG23 0.34 0.02 -0.03 -0.04 1.22 1.50 2dg8B1 HIS 125 H 0.23 0.58 -0.25 -0.55 8.41 8.42 2dg8B1 HIS 125 HA 0.04 0.03 0.43 -0.75 4.63 4.38 2dg8B1 HIS 125 HB2 0.04 0.08 0.12 -0.04 3.26 3.46 2dg8B1 HIS 125 HB3 0.05 0.09 0.16 -0.04 3.20 3.46 2dg8B1 HIS 125 HD2 0.03 0.00 -0.27 -0.04 6.97 6.69 2dg8B1 HIS 125 HE1 0.00 0.00 -0.02 -0.04 7.75 7.70 2dg8B1 GLU 126 H 0.23 0.47 -0.16 -0.55 8.60 8.59 2dg8B1 GLU 126 HA 0.14 0.01 0.42 -0.75 4.29 4.11 2dg8B1 GLU 126 HB2 0.14 0.05 0.13 -0.04 2.09 2.37 2dg8B1 GLU 126 HB3 0.14 0.12 0.11 -0.04 1.99 2.33 2dg8B1 GLU 126 HG2 0.08 -0.01 -0.00 -0.04 2.34 2.36 2dg8B1 GLU 126 HG3 0.09 -0.01 -0.13 -0.04 2.34 2.25 2dg8B1 TRP 127 H 0.31 0.37 -0.38 -0.55 7.97 7.73 2dg8B1 TRP 127 HA -0.03 0.01 0.41 -0.75 4.62 4.26 2dg8B1 TRP 127 HB2 0.04 0.08 0.12 -0.04 3.23 3.43 2dg8B1 TRP 127 HB3 0.04 0.14 0.17 -0.04 3.23 3.54 2dg8B1 TRP 127 HD1 -0.13 -0.06 0.06 -0.04 7.22 7.04 2dg8B1 TRP 127 HE1 -0.20 -0.02 -0.08 -0.04 10.20 9.85 2dg8B1 TRP 127 HE3 0.14 -0.02 -0.04 -0.04 7.59 7.63 2dg8B1 TRP 127 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.36 2dg8B1 TRP 127 HZ3 -0.08 0.01 -0.01 -0.04 7.13 7.01 2dg8B1 TRP 127 HH2 0.12 0.01 -0.01 -0.04 7.19 7.27 2dg8B1 MET 128 H 0.05 0.58 -0.09 -0.55 8.47 8.46 2dg8B1 MET 128 HA -0.23 0.01 0.39 -0.75 4.52 3.93 2dg8B1 MET 128 HB2 -0.19 0.11 0.16 -0.04 2.15 2.19 2dg8B1 MET 128 HB3 -0.17 -0.05 0.03 -0.04 2.03 1.80 2dg8B1 MET 128 HG2 -0.28 -0.06 0.02 -0.04 2.63 2.28 2dg8B1 MET 128 HG3 -0.10 0.41 0.15 -0.04 2.56 2.98 2dg8B1 MET 128 HE3 -0.04 -0.00 -0.18 -0.04 2.10 1.84 2dg8B1 ARG 129 H -0.10 0.61 -0.14 -0.55 8.46 8.27 2dg8B1 ARG 129 HA -0.09 -0.01 0.37 -0.75 4.34 3.85 2dg8B1 ARG 129 HB2 -0.12 0.06 0.11 -0.04 1.90 1.91 2dg8B1 ARG 129 HB3 0.01 0.08 0.15 -0.04 1.80 2.00 2dg8B1 ARG 129 HG2 -0.02 -0.03 -0.17 -0.04 1.67 1.42 2dg8B1 ARG 129 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.60 2dg8B1 ARG 129 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.16 2dg8B1 ARG 129 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 2dg8B1 ARG 130 H 0.03 0.61 -0.13 -0.55 8.46 8.42 2dg8B1 ARG 130 HA -0.04 -0.01 0.39 -0.75 4.34 3.92 2dg8B1 ARG 130 HB2 0.10 0.12 0.13 -0.04 1.90 2.22 2dg8B1 ARG 130 HB3 0.05 -0.06 0.04 -0.04 1.80 1.78 2dg8B1 ARG 130 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 2dg8B1 ARG 130 HG3 0.05 0.26 0.16 -0.04 1.67 2.11 2dg8B1 ARG 130 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.11 2dg8B1 ARG 130 HD3 0.07 -0.00 -0.06 -0.04 3.22 3.18 2dg8B1 SER 131 H -0.04 0.49 -0.28 -0.55 8.46 8.09 2dg8B1 SER 131 HA -0.16 -0.00 0.45 -0.75 4.49 4.02 2dg8B1 SER 131 HB2 -0.20 0.15 0.21 -0.04 3.95 4.07 2dg8B1 SER 131 HB3 -0.27 -0.07 -0.01 -0.04 3.93 3.55 2dg8B1 ARG 132 H -0.05 0.71 -0.01 -0.55 8.46 8.56 2dg8B1 ARG 132 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 2dg8B1 ARG 132 HB2 -0.03 0.15 0.14 -0.04 1.90 2.12 2dg8B1 ARG 132 HB3 0.00 -0.08 -0.04 -0.04 1.80 1.64 2dg8B1 ARG 132 HG2 -0.00 0.01 -0.11 -0.04 1.67 1.52 2dg8B1 ARG 132 HG3 -0.06 0.16 0.01 -0.04 1.67 1.75 2dg8B1 ARG 132 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.00 2dg8B1 ARG 132 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2dg8B1 VAL 133 H -0.05 0.53 -0.29 -0.55 8.24 7.89 2dg8B1 VAL 133 HA -0.05 -0.02 0.33 -0.75 4.13 3.64 2dg8B1 VAL 133 HB -0.26 0.25 0.14 -0.04 2.12 2.21 2dg8B1 VAL 133 HG13 -0.19 -0.02 -0.13 -0.04 0.97 0.59 2dg8B1 VAL 133 HG23 -0.06 0.07 -0.00 -0.04 0.95 0.91 2dg8B1 HIS 134 H -0.00 0.41 -0.27 -0.55 8.41 8.01 2dg8B1 HIS 134 HA 0.06 0.08 0.47 -0.75 4.63 4.49 2dg8B1 HIS 134 HB2 0.21 0.14 0.10 -0.04 3.26 3.68 2dg8B1 HIS 134 HB3 0.18 -0.05 -0.06 -0.04 3.20 3.23 2dg8B1 HIS 134 HD2 0.06 0.03 0.03 -0.04 6.97 7.05 2dg8B1 HIS 134 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 2dg8B1 LEU 135 H 0.20 0.35 -0.13 -0.55 8.37 8.24 2dg8B1 LEU 135 HA 0.31 0.06 0.48 -0.75 4.35 4.44 2dg8B1 LEU 135 HB2 0.17 0.07 0.14 -0.04 1.64 1.98 2dg8B1 LEU 135 HB3 0.28 -0.08 0.02 -0.04 1.64 1.82 2dg8B1 LEU 135 HG 0.28 0.21 -0.03 -0.04 1.64 2.06 2dg8B1 LEU 135 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.95 2dg8B1 LEU 135 HD23 0.26 -0.01 -0.08 -0.04 0.89 1.02 2dg8B1 GLU 136 H 0.09 0.77 -0.11 -0.55 8.60 8.81 2dg8B1 GLU 136 HA 0.10 0.29 0.43 -0.75 4.29 4.35 2dg8B1 GLU 136 HB2 0.01 0.15 0.09 -0.04 2.09 2.30 2dg8B1 GLU 136 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 2dg8B1 GLU 136 HG2 0.04 -0.09 -0.05 -0.04 2.34 2.20 2dg8B1 GLU 136 HG3 0.06 -0.04 -0.05 -0.04 2.34 2.27 2dg8B1 LYS 137 H 0.01 0.27 -0.97 -0.55 8.42 7.18 2dg8B1 LYS 137 HA -0.14 0.02 0.45 -0.75 4.32 3.90 2dg8B1 LYS 137 HB2 -0.04 0.15 0.11 -0.04 1.87 2.05 2dg8B1 LYS 137 HB3 -0.47 0.03 -0.06 -0.04 1.79 1.25 2dg8B1 LYS 137 HG2 -0.09 0.00 0.02 -0.04 1.46 1.35 2dg8B1 LYS 137 HG3 -0.22 -0.04 0.09 -0.04 1.46 1.25 2dg8B1 LYS 137 HD2 -0.05 -0.07 0.01 -0.04 1.69 1.54 2dg8B1 LYS 137 HD3 -0.07 0.00 -0.02 -0.04 1.68 1.56 2dg8B1 LYS 137 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2dg8B1 LYS 137 HE3 0.02 0.14 0.04 -0.04 2.99 3.15 2dg8B1 HIS 138 H -0.08 0.39 -0.20 -0.55 8.41 7.98 2dg8B1 HIS 138 HA -0.24 0.16 0.84 -0.75 4.63 4.62 2dg8B1 HIS 138 HB2 -0.69 0.06 -0.00 -0.04 3.26 2.59 2dg8B1 HIS 138 HB3 -0.75 -0.17 0.01 -0.04 3.20 2.24 2dg8B1 HIS 138 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.87 2dg8B1 HIS 138 HE1 -0.05 0.15 -0.31 -0.04 7.75 7.49 2dg8B1 PHE 139 H 0.03 0.33 0.17 -0.55 8.34 8.32 2dg8B1 PHE 139 HA 0.05 0.15 0.92 -0.75 4.62 4.98 2dg8B1 PHE 139 HB2 0.05 -0.00 -0.14 -0.04 3.15 3.01 2dg8B1 PHE 139 HB3 0.03 -0.09 -0.01 -0.04 3.06 2.96 2dg8B1 PHE 139 HD2 0.06 0.03 0.01 -0.04 7.28 7.34 2dg8B1 PHE 139 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 2dg8B1 PHE 139 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.14 2dg8B1 ASP 140 H 0.18 0.10 0.14 -0.55 8.40 8.27 2dg8B1 ASP 140 HA 0.06 0.22 0.49 -0.75 4.63 4.64 2dg8B1 ASP 140 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 2dg8B1 ASP 140 HB3 0.06 0.10 0.14 -0.04 2.70 2.96 2dg8B1 PRO 141 HA 0.04 0.09 0.37 -0.51 4.44 4.44 2dg8B1 PRO 141 HB2 0.01 0.03 -0.00 -0.04 2.28 2.29 2dg8B1 PRO 141 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2dg8B1 PRO 141 HG2 0.02 -0.09 0.11 -0.04 2.03 2.04 2dg8B1 PRO 141 HG3 0.02 0.10 0.10 -0.04 2.03 2.20 2dg8B1 PRO 141 HD2 0.03 0.08 0.25 -0.04 3.68 4.00 2dg8B1 PRO 141 HD3 0.03 0.24 0.23 -0.04 3.65 4.10 2dg8B1 GLY 142 H 0.02 0.13 -0.15 -0.55 8.43 7.89 2dg8B1 GLY 142 HA2 0.00 0.07 0.40 -0.51 4.01 3.98 2dg8B1 GLY 142 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 2dg8B1 THR 143 H 0.03 0.08 -0.19 -0.55 8.28 7.66 2dg8B1 THR 143 HA -0.03 0.10 0.41 -0.75 4.39 4.11 2dg8B1 THR 143 HB 0.08 0.05 0.09 -0.04 4.32 4.51 2dg8B1 THR 143 HG23 -0.16 0.06 -0.09 -0.04 1.22 1.00 2dg8B1 ALA 144 H 0.06 0.58 -0.29 -0.55 8.40 8.20 2dg8B1 ALA 144 HA 0.03 0.01 0.29 -0.75 4.34 3.93 2dg8B1 ALA 144 HB3 0.10 0.04 -0.10 -0.04 1.41 1.41 2dg8B1 ARG 145 H 0.00 0.52 -0.19 -0.55 8.46 8.24 2dg8B1 ARG 145 HA -0.03 0.02 0.47 -0.75 4.34 4.05 2dg8B1 ARG 145 HB2 -0.02 0.02 0.11 -0.04 1.90 1.97 2dg8B1 ARG 145 HB3 -0.02 0.14 0.15 -0.04 1.80 2.03 2dg8B1 ARG 145 HG2 -0.04 -0.01 -0.14 -0.04 1.67 1.44 2dg8B1 ARG 145 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 2dg8B1 ARG 145 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2dg8B1 ARG 145 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2dg8B1 GLN 146 H -0.03 0.44 -0.14 -0.55 8.47 8.19 2dg8B1 GLN 146 HA -0.04 0.01 0.47 -0.75 4.36 4.04 2dg8B1 GLN 146 HB2 -0.06 0.18 0.17 -0.04 2.15 2.39 2dg8B1 GLN 146 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.93 2dg8B1 GLN 146 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 2dg8B1 GLN 146 HG3 -0.03 0.27 0.11 -0.04 2.39 2.71 2dg8B1 GLN 146 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 2dg8B1 GLN 146 HE22 -0.02 -0.04 -0.15 -0.04 7.69 7.45 2dg8B1 LEU 147 H -0.07 0.70 -0.08 -0.55 8.37 8.36 2dg8B1 LEU 147 HA -0.09 -0.01 0.36 -0.75 4.35 3.85 2dg8B1 LEU 147 HB2 -0.23 0.08 0.02 -0.04 1.64 1.47 2dg8B1 LEU 147 HB3 -0.09 0.08 0.11 -0.04 1.64 1.70 2dg8B1 LEU 147 HG -0.04 -0.03 -0.21 -0.04 1.64 1.33 2dg8B1 LEU 147 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 2dg8B1 LEU 147 HD23 -0.32 0.00 -0.08 -0.04 0.89 0.45 2dg8B1 ASP 148 H -0.02 0.59 -0.25 -0.55 8.40 8.17 2dg8B1 ASP 148 HA 0.04 -0.00 0.35 -0.75 4.63 4.27 2dg8B1 ASP 148 HB2 0.00 0.18 0.14 -0.04 2.71 2.99 2dg8B1 ASP 148 HB3 -0.05 0.06 0.07 -0.04 2.70 2.75 2dg8B1 ALA 149 H -0.05 0.46 -0.26 -0.55 8.40 8.01 2dg8B1 ALA 149 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 2dg8B1 ALA 149 HB3 -0.06 0.04 0.13 -0.04 1.41 1.48 2dg8B1 LEU 150 H -0.06 0.56 -0.14 -0.55 8.37 8.19 2dg8B1 LEU 150 HA -0.07 -0.03 0.36 -0.75 4.35 3.87 2dg8B1 LEU 150 HB2 -0.06 0.13 0.12 -0.04 1.64 1.78 2dg8B1 LEU 150 HB3 -0.06 0.10 0.07 -0.04 1.64 1.70 2dg8B1 LEU 150 HG -0.06 0.01 -0.03 -0.04 1.64 1.51 2dg8B1 LEU 150 HD13 -0.06 -0.02 -0.24 -0.04 0.93 0.57 2dg8B1 LEU 150 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.74 2dg8B1 ILE 151 H -0.03 0.79 -0.08 -0.55 8.25 8.38 2dg8B1 ILE 151 HA -0.02 -0.03 0.37 -0.75 4.18 3.75 2dg8B1 ILE 151 HB 0.04 0.14 0.13 -0.04 1.89 2.17 2dg8B1 ILE 151 HG12 -0.04 -0.06 -0.01 -0.04 1.49 1.34 2dg8B1 ILE 151 HG13 -0.02 0.24 0.04 -0.04 1.21 1.43 2dg8B1 ILE 151 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.72 2dg8B1 ILE 151 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.75 2dg8B1 GLU 152 H -0.03 0.56 -0.22 -0.55 8.60 8.35 2dg8B1 GLU 152 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 2dg8B1 GLU 152 HB2 -0.08 0.12 0.16 -0.04 2.09 2.24 2dg8B1 GLU 152 HB3 -0.08 0.14 0.17 -0.04 1.99 2.17 2dg8B1 GLU 152 HG2 -0.16 -0.02 -0.01 -0.04 2.34 2.11 2dg8B1 GLU 152 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.16 2dg8B1 GLY 153 H -0.08 0.53 -0.12 -0.55 8.43 8.22 2dg8B1 GLY 153 HA2 -0.15 -0.01 0.39 -0.51 4.01 3.73 2dg8B1 GLY 153 HA3 -0.17 0.05 0.31 -0.51 4.01 3.69 2dg8B1 LEU 154 H -0.06 0.73 -0.01 -0.55 8.37 8.49 2dg8B1 LEU 154 HA 0.04 -0.02 0.44 -0.75 4.35 4.06 2dg8B1 LEU 154 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 2dg8B1 LEU 154 HB3 0.11 -0.06 -0.03 -0.04 1.64 1.61 2dg8B1 LEU 154 HG -0.03 0.12 0.02 -0.04 1.64 1.72 2dg8B1 LEU 154 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2dg8B1 LEU 154 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2dg8B1 THR 155 H -0.01 0.57 -0.23 -0.55 8.28 8.06 2dg8B1 THR 155 HA -0.03 0.06 0.42 -0.75 4.39 4.08 2dg8B1 THR 155 HB 0.03 0.09 0.16 -0.04 4.32 4.56 2dg8B1 THR 155 HG23 0.04 -0.02 -0.21 -0.04 1.22 1.00 2dg8B1 LEU 156 H 0.02 0.51 -0.07 -0.55 8.37 8.28 2dg8B1 LEU 156 HA 0.07 0.03 0.36 -0.75 4.35 4.05 2dg8B1 LEU 156 HB2 0.07 0.05 0.13 -0.04 1.64 1.85 2dg8B1 LEU 156 HB3 0.05 0.06 0.14 -0.04 1.64 1.85 2dg8B1 LEU 156 HG 0.14 -0.01 -0.20 -0.04 1.64 1.53 2dg8B1 LEU 156 HD13 0.09 -0.01 0.02 -0.04 0.93 1.00 2dg8B1 LEU 156 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.90 2dg8B1 HIS 157 H 0.10 0.53 -0.14 -0.55 8.41 8.35 2dg8B1 HIS 157 HA 0.00 0.01 0.39 -0.75 4.63 4.27 2dg8B1 HIS 157 HB2 0.06 0.10 0.14 -0.04 3.26 3.53 2dg8B1 HIS 157 HB3 0.05 -0.08 -0.02 -0.04 3.20 3.11 2dg8B1 HIS 157 HD2 0.01 -0.05 -0.10 -0.04 6.97 6.79 2dg8B1 HIS 157 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 2dg8B1 ARG 158 H -0.01 0.55 -0.16 -0.55 8.46 8.29 2dg8B1 ARG 158 HA -0.20 -0.11 0.52 -0.75 4.34 3.79 2dg8B1 ARG 158 HB2 -0.20 0.16 0.16 -0.04 1.90 1.98 2dg8B1 ARG 158 HB3 -0.29 0.01 -0.01 -0.04 1.80 1.46 2dg8B1 ARG 158 HG2 -0.93 -0.16 0.03 -0.04 1.67 0.58 2dg8B1 ARG 158 HG3 -0.63 0.04 0.05 -0.04 1.67 1.09 2dg8B1 ARG 158 HD2 -0.65 -0.03 -0.13 -0.04 3.22 2.36 2dg8B1 ARG 158 HD3 -0.34 -0.01 -0.14 -0.04 3.22 2.68 2dg8B1 ALA 159 H -0.02 0.56 -0.07 -0.55 8.40 8.33 2dg8B1 ALA 159 HA -0.03 0.22 0.53 -0.75 4.34 4.31 2dg8B1 ALA 159 HB3 0.02 -0.03 0.15 -0.04 1.41 1.50 2dg8B1 LEU 160 H 0.01 0.43 -0.17 -0.55 8.37 8.10 2dg8B1 LEU 160 HA -0.00 0.19 0.87 -0.75 4.35 4.66 2dg8B1 LEU 160 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 2dg8B1 LEU 160 HB3 0.00 -0.09 0.14 -0.04 1.64 1.65 2dg8B1 LEU 160 HG 0.04 0.11 -0.00 -0.04 1.64 1.75 2dg8B1 LEU 160 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.87 2dg8B1 LEU 160 HD23 0.02 0.02 -0.14 -0.04 0.89 0.74 2dg8B1 ALA 161 H -0.03 0.31 -0.39 -0.55 8.40 7.73 2dg8B1 ALA 161 HA -0.04 -0.02 0.51 -0.75 4.34 4.03 2dg8B1 ALA 161 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 2dg8B1 ARG 162 H -0.02 0.04 0.13 -0.55 8.46 8.06 2dg8B1 ARG 162 HA -0.01 0.13 0.52 -0.75 4.34 4.22 2dg8B1 ARG 162 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.99 2dg8B1 ARG 162 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 2dg8B1 ARG 162 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 2dg8B1 ARG 162 HG3 -0.01 0.03 0.07 -0.04 1.67 1.71 2dg8B1 ARG 162 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2dg8B1 ARG 162 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 2dg8B1 GLU 163 H -0.02 0.01 -0.11 -0.55 8.60 7.93 2dg8B1 GLU 163 HA -0.01 0.25 0.74 -0.75 4.29 4.51 2dg8B1 GLU 163 HB2 -0.00 -0.02 -0.10 -0.04 2.09 1.93 2dg8B1 GLU 163 HB3 0.00 -0.08 0.13 -0.04 1.99 2.00 2dg8B1 GLU 163 HG2 0.01 0.10 -0.15 -0.04 2.34 2.25 2dg8B1 GLU 163 HG3 0.00 0.03 0.00 -0.04 2.34 2.34 2dg8B1 PRO 164 HA -0.12 -0.06 0.45 -0.51 4.44 4.19 2dg8B1 PRO 164 HB2 -0.18 0.02 0.00 -0.04 2.28 2.07 2dg8B1 PRO 164 HB3 -0.14 0.31 0.18 -0.04 2.02 2.33 2dg8B1 PRO 164 HG2 -0.04 -0.08 0.05 -0.04 2.03 1.91 2dg8B1 PRO 164 HG3 -0.06 0.12 0.04 -0.04 2.03 2.09 2dg8B1 PRO 164 HD2 -0.03 0.10 0.06 -0.04 3.68 3.77 2dg8B1 PRO 164 HD3 -0.04 0.35 -0.21 -0.04 3.65 3.71 2dg8B1 HIS 165 H -0.19 0.05 0.16 -0.55 8.41 7.88 2dg8B1 HIS 165 HA 0.02 0.05 0.39 -0.75 4.63 4.33 2dg8B1 HIS 165 HB2 0.03 -0.11 0.13 -0.04 3.26 3.27 2dg8B1 HIS 165 HB3 0.02 0.04 0.14 -0.04 3.20 3.35 2dg8B1 HIS 165 HD2 0.08 0.21 -0.42 -0.04 6.97 6.79 2dg8B1 HIS 165 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 2dg8B1 GLY 166 H 0.16 0.04 0.17 -0.55 8.43 8.25 2dg8B1 GLY 166 HA2 0.16 0.23 0.50 -0.51 4.01 4.39 2dg8B1 GLY 166 HA3 0.11 -0.04 0.38 -0.51 4.01 3.95 2dg8B1 ARG 167 H 0.11 0.22 0.17 -0.55 8.46 8.40 2dg8B1 ARG 167 HA 0.03 0.15 0.40 -0.75 4.34 4.17 2dg8B1 ARG 167 HB2 -0.28 0.10 0.13 -0.04 1.90 1.80 2dg8B1 ARG 167 HB3 -0.08 -0.02 0.09 -0.04 1.80 1.75 2dg8B1 ARG 167 HG2 -0.14 -0.05 -0.13 -0.04 1.67 1.32 2dg8B1 ARG 167 HG3 -0.43 0.04 0.02 -0.04 1.67 1.27 2dg8B1 ARG 167 HD2 -0.29 0.05 -0.02 -0.04 3.22 2.92 2dg8B1 ARG 167 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.02 2dg8B1 ALA 168 H 0.03 0.09 -0.17 -0.55 8.40 7.80 2dg8B1 ALA 168 HA -0.01 0.08 0.33 -0.75 4.34 3.99 2dg8B1 ALA 168 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2dg8B1 LEU 169 H 0.04 0.18 -0.32 -0.55 8.37 7.72 2dg8B1 LEU 169 HA -0.05 0.06 0.46 -0.75 4.35 4.06 2dg8B1 LEU 169 HB2 -0.06 -0.05 0.07 -0.04 1.64 1.56 2dg8B1 LEU 169 HB3 -0.17 0.15 0.04 -0.04 1.64 1.61 2dg8B1 LEU 169 HG -0.14 -0.04 0.04 -0.04 1.64 1.46 2dg8B1 LEU 169 HD13 -0.11 0.00 -0.00 -0.04 0.93 0.78 2dg8B1 LEU 169 HD23 -0.64 0.02 -0.24 -0.04 0.89 -0.01 2dg8B1 THR 170 H 0.10 0.32 -0.19 -0.55 8.28 7.97 2dg8B1 THR 170 HA 0.03 0.03 0.35 -0.75 4.39 4.05 2dg8B1 THR 170 HB 0.17 0.08 0.18 -0.04 4.32 4.71 2dg8B1 THR 170 HG23 0.13 0.01 -0.11 -0.04 1.22 1.21 2dg8B1 LEU 171 H 0.00 0.67 -0.10 -0.55 8.37 8.40 2dg8B1 LEU 171 HA -0.02 0.04 0.34 -0.75 4.35 3.96 2dg8B1 LEU 171 HB2 -0.03 0.10 0.08 -0.04 1.64 1.75 2dg8B1 LEU 171 HB3 -0.02 0.06 0.05 -0.04 1.64 1.69 2dg8B1 LEU 171 HG -0.03 -0.01 -0.03 -0.04 1.64 1.52 2dg8B1 LEU 171 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2dg8B1 LEU 171 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2dg8B1 GLU 172 H -0.02 0.51 -0.14 -0.55 8.60 8.40 2dg8B1 GLU 172 HA -0.02 0.00 0.40 -0.75 4.29 3.92 2dg8B1 GLU 172 HB2 -0.02 0.03 0.13 -0.04 2.09 2.18 2dg8B1 GLU 172 HB3 -0.04 0.09 0.18 -0.04 1.99 2.18 2dg8B1 GLU 172 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.23 2dg8B1 GLU 172 HG3 -0.03 0.00 -0.24 -0.04 2.34 2.03 2dg8B1 ALA 173 H -0.05 0.62 -0.12 -0.55 8.40 8.30 2dg8B1 ALA 173 HA -0.05 -0.01 0.38 -0.75 4.34 3.91 2dg8B1 ALA 173 HB3 -0.06 0.03 0.08 -0.04 1.41 1.41 2dg8B1 ILE 174 H -0.04 0.49 -0.24 -0.55 8.25 7.91 2dg8B1 ILE 174 HA -0.08 -0.01 0.37 -0.75 4.18 3.70 2dg8B1 ILE 174 HB -0.03 0.15 0.15 -0.04 1.89 2.12 2dg8B1 ILE 174 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.29 2dg8B1 ILE 174 HG13 -0.03 0.17 0.06 -0.04 1.21 1.37 2dg8B1 ILE 174 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2dg8B1 ILE 174 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 2dg8B1 ALA 175 H -0.03 0.64 -0.07 -0.55 8.40 8.39 2dg8B1 ALA 175 HA -0.02 -0.01 0.36 -0.75 4.34 3.92 2dg8B1 ALA 175 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2dg8B1 ARG 176 H -0.04 0.56 -0.21 -0.55 8.46 8.22 2dg8B1 ARG 176 HA -0.03 0.02 0.42 -0.75 4.34 4.00 2dg8B1 ARG 176 HB2 -0.04 0.09 0.14 -0.04 1.90 2.06 2dg8B1 ARG 176 HB3 -0.03 -0.05 0.00 -0.04 1.80 1.68 2dg8B1 ARG 176 HG2 -0.02 -0.06 0.00 -0.04 1.67 1.55 2dg8B1 ARG 176 HG3 -0.03 0.22 0.03 -0.04 1.67 1.86 2dg8B1 ARG 176 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2dg8B1 ARG 176 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2dg8B1 ILE 177 H -0.07 0.58 -0.03 -0.55 8.25 8.19 2dg8B1 ILE 177 HA -0.06 0.03 0.45 -0.75 4.18 3.85 2dg8B1 ILE 177 HB -0.07 0.07 0.10 -0.04 1.89 1.94 2dg8B1 ILE 177 HG12 -0.08 -0.04 -0.23 -0.04 1.49 1.11 2dg8B1 ILE 177 HG13 -0.08 -0.02 0.07 -0.04 1.21 1.14 2dg8B1 ILE 177 HG23 -0.14 0.02 -0.10 -0.04 0.93 0.67 2dg8B1 ILE 177 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 2dg8B1 THR 178 H -0.11 0.42 -0.43 -0.55 8.28 7.61 2dg8B1 THR 178 HA -0.18 0.09 0.77 -0.75 4.39 4.32 2dg8B1 THR 178 HB -0.33 -0.10 0.15 -0.04 4.32 4.00 2dg8B1 THR 178 HG23 -0.71 -0.01 -0.08 -0.04 1.22 0.38 2dg8B1 THR 179 H -0.04 0.39 -0.51 -0.55 8.28 7.58 2dg8B1 THR 179 HA 0.02 0.06 0.80 -0.75 4.39 4.52 2dg8B1 THR 179 HB -0.01 0.17 0.23 -0.04 4.32 4.67 2dg8B1 THR 179 HG23 0.00 -0.05 -0.17 -0.04 1.22 0.96 2dg8B1 THR 180 H 0.03 0.26 0.09 -0.55 8.28 8.11 2dg8B1 THR 180 HA 0.01 0.17 0.82 -0.75 4.39 4.63 2dg8B1 THR 180 HB 0.03 0.00 -0.00 -0.04 4.32 4.31 2dg8B1 THR 180 HG23 0.04 0.02 -0.12 -0.04 1.22 1.13 2dg8B1 ASP 181 H 0.01 0.23 0.01 -0.55 8.40 8.09 2dg8B1 ASP 181 HA 0.01 0.10 0.54 -0.75 4.63 4.53 2dg8B1 ASP 181 HB2 0.00 0.00 0.19 -0.04 2.71 2.87 2dg8B1 ASP 181 HB3 0.00 -0.00 0.16 -0.04 2.70 2.82 2dg8B1 ARG 182 H 0.02 0.51 -0.38 -0.55 8.46 8.06 2dg8B1 ARG 182 HA 0.01 0.10 0.54 -0.75 4.34 4.23 2dg8B1 ARG 182 HB2 0.01 0.01 -0.38 -0.04 1.90 1.50 2dg8B1 ARG 182 HB3 0.02 -0.02 0.06 -0.04 1.80 1.81 2dg8B1 ARG 182 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 2dg8B1 ARG 182 HG3 0.01 0.01 -0.06 -0.04 1.67 1.60 2dg8B1 ARG 182 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2dg8B1 ARG 182 HD3 0.01 0.08 0.11 -0.04 3.22 3.38 2dg8B1 PRO 183 HA 0.02 0.19 0.52 -0.51 4.44 4.66 2dg8B1 PRO 183 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 2dg8B1 PRO 183 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2dg8B1 PRO 183 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2dg8B1 PRO 183 HG3 0.02 0.08 -0.01 -0.04 2.03 2.07 2dg8B1 PRO 183 HD2 0.01 0.12 0.07 -0.04 3.68 3.83 2dg8B1 PRO 183 HD3 0.01 0.07 -0.06 -0.04 3.65 3.64